Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8836. 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 28-Nov-2016 ****************************************** %chk=D:\Transition State Computational Experiment\Exercise\Exercise 1\Ethylene.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcall freq pm6 geom=connectivity integral=grid=ultrafine,pop=f ull gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=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=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(-8); 2/9=110/2; 6/7=3,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.58885 -1.11287 0. C -2.26643 0.06078 -0.00068 H -2.12386 -2.03951 0.00037 H -3.33643 0.0608 -0.00085 H -0.51885 -1.11288 0.00017 H -1.73142 0.98742 -0.00106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.0 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 120.0 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -180.0 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) -180.0 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.588847 -1.112867 0.000003 2 6 0 -2.266430 0.060781 -0.000685 3 1 0 -2.123861 -2.039506 0.000374 4 1 0 -3.336430 0.060797 -0.000855 5 1 0 -0.518847 -1.112883 0.000173 6 1 0 -1.731416 0.987420 -0.001057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 2.105120 1.070000 2.425200 0.000000 5 H 1.070000 2.105120 1.853294 3.052261 0.000000 6 H 2.105120 1.070000 3.052261 1.853294 2.425200 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2(C.C),SG"(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677600 0.000000 0.000000 2 6 0 -0.677600 0.000000 0.000000 3 1 0 1.212600 0.926647 0.000000 4 1 0 -1.212600 0.926647 0.000000 5 1 0 1.212600 -0.926647 0.000000 6 1 0 -1.212600 -0.926647 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 145.9967678 29.8211118 24.7630443 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.280478422494 0.000000000000 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.280478422494 0.000000000000 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 2.291481906021 1.751109399485 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -2.291481906021 1.751109399485 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.291481906021 -1.751109399485 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -2.291481906021 -1.751109399485 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 0 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 1 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 0 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 1 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5026522853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 7.07D-01 NBF= 3 2 1 0 0 1 2 3 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 2 1 0 0 1 2 3 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (AG) (B3U) (B2U) (AG) (B1G) (B1U) Virtual (B2G) (B2U) (B3U) (B1G) (AG) (B3U) The electronic state of the initial guess is 1-AG. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884429. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 4 J= 1 Cut=1.00D-07 Err=5.10D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.277047625528E-01 A.U. after 9 cycles NFock= 8 Conv=0.28D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 6 NBE= 6 NFC= 0 NFV= 0 NROrb= 12 NOA= 6 NOB= 6 NVA= 6 NVB= 6 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to 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=867483. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. LinEq1: Iter= 0 NonCon= 9 RMS=5.52D-01 Max=3.02D+00 NDo= 9 AX will form 9 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 9 RMS=5.51D-02 Max=2.09D-01 NDo= 9 LinEq1: Iter= 2 NonCon= 8 RMS=8.80D-03 Max=3.22D-02 NDo= 9 LinEq1: Iter= 3 NonCon= 8 RMS=7.28D-04 Max=4.04D-03 NDo= 9 LinEq1: Iter= 4 NonCon= 8 RMS=4.38D-05 Max=1.88D-04 NDo= 9 LinEq1: Iter= 5 NonCon= 7 RMS=5.26D-06 Max=2.38D-05 NDo= 9 LinEq1: Iter= 6 NonCon= 4 RMS=1.77D-07 Max=8.58D-07 NDo= 9 LinEq1: Iter= 7 NonCon= 0 RMS=2.29D-09 Max=8.55D-09 NDo= 9 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 15.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B3U) (B2U) (AG) (B1G) (B1U) Virtual (B2G) (B3U) (B2U) (B3U) (AG) (B1G) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.98683 -0.75216 -0.60033 -0.51917 -0.45533 Alpha occ. eigenvalues -- -0.38745 Alpha virt. eigenvalues -- 0.03709 0.20263 0.20977 0.23204 0.23648 Alpha virt. eigenvalues -- 0.24337 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B3U)--O (B2U)--O (AG)--O (B1G)--O Eigenvalues -- -0.98683 -0.75216 -0.60033 -0.51917 -0.45533 1 1 C 1S 0.59633 0.45420 0.00000 -0.00133 0.00000 2 1PX -0.18018 0.31556 0.00000 0.62156 0.00000 3 1PY 0.00000 0.00000 0.55446 0.00000 0.50611 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S 0.59633 -0.45420 0.00000 -0.00133 0.00000 6 1PX 0.18018 0.31556 0.00000 -0.62156 0.00000 7 1PY 0.00000 0.00000 0.55446 0.00000 -0.50611 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.23656 0.31155 0.31030 0.23839 0.34918 10 4 H 1S 0.23656 -0.31155 0.31030 0.23839 -0.34918 11 5 H 1S 0.23656 0.31155 -0.31030 0.23839 -0.34918 12 6 H 1S 0.23656 -0.31155 -0.31030 0.23839 0.34918 6 7 8 9 10 (B1U)--O (B2G)--V (B3U)--V (B2U)--V (B3U)--V Eigenvalues -- -0.38745 0.03709 0.20263 0.20977 0.23204 1 1 C 1S 0.00000 0.00000 -0.13259 0.00000 0.52548 2 1PX 0.00000 0.00000 0.62211 0.00000 -0.11579 3 1PY 0.00000 0.00000 0.00000 0.43883 0.00000 4 1PZ 0.70711 0.70711 0.00000 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 0.13259 0.00000 -0.52548 6 1PX 0.00000 0.00000 0.62211 0.00000 -0.11579 7 1PY 0.00000 0.00000 0.00000 0.43883 0.00000 8 1PZ 0.70711 -0.70711 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 -0.21841 -0.39207 -0.32440 10 4 H 1S 0.00000 0.00000 0.21841 -0.39207 0.32440 11 5 H 1S 0.00000 0.00000 -0.21841 0.39207 -0.32440 12 6 H 1S 0.00000 0.00000 0.21841 0.39207 0.32440 11 12 (AG)--V (B1G)--V Eigenvalues -- 0.23648 0.24337 1 1 C 1S 0.37998 0.00000 2 1PX 0.28495 0.00000 3 1PY 0.00000 0.49381 4 1PZ 0.00000 0.00000 5 2 C 1S 0.37998 0.00000 6 1PX -0.28495 0.00000 7 1PY 0.00000 -0.49381 8 1PZ 0.00000 0.00000 9 3 H 1S -0.37042 -0.35787 10 4 H 1S -0.37042 0.35787 11 5 H 1S -0.37042 0.35787 12 6 H 1S -0.37042 -0.35787 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12382 2 1PX 0.07010 1.03677 3 1PY 0.00000 0.00000 1.12716 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.29864 -0.50320 0.00000 0.00000 1.12382 6 1PX 0.50320 -0.63846 0.00000 0.00000 -0.07010 7 1PY 0.00000 0.00000 0.10256 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 1.00000 0.00000 9 3 H 1S 0.56452 0.40772 0.69754 0.00000 -0.00151 10 4 H 1S -0.00151 0.01447 -0.00935 0.00000 0.56452 11 5 H 1S 0.56452 0.40772 -0.69754 0.00000 -0.00151 12 6 H 1S -0.00151 0.01447 0.00935 0.00000 0.56452 6 7 8 9 10 6 1PX 1.03677 7 1PY 0.00000 1.12716 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S -0.01447 -0.00935 0.00000 0.85613 10 4 H 1S -0.40772 0.69754 0.00000 -0.01983 0.85613 11 5 H 1S -0.01447 0.00935 0.00000 -0.01672 0.08273 12 6 H 1S -0.40772 -0.69754 0.00000 0.08273 -0.01672 11 12 11 5 H 1S 0.85613 12 6 H 1S -0.01983 0.85613 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12382 2 1PX 0.00000 1.03677 3 1PY 0.00000 0.00000 1.12716 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12382 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 1.03677 7 1PY 0.00000 1.12716 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.85613 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85613 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 0.85613 12 6 H 1S 0.00000 0.85613 Gross orbital populations: 1 1 1 C 1S 1.12382 2 1PX 1.03677 3 1PY 1.12716 4 1PZ 1.00000 5 2 C 1S 1.12382 6 1PX 1.03677 7 1PY 1.12716 8 1PZ 1.00000 9 3 H 1S 0.85613 10 4 H 1S 0.85613 11 5 H 1S 0.85613 12 6 H 1S 0.85613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.287745 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.287745 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856128 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856128 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856128 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856128 Mulliken charges: 1 1 C -0.287745 2 C -0.287745 3 H 0.143872 4 H 0.143872 5 H 0.143872 6 H 0.143872 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 APT charges: 1 1 C -0.341878 2 C -0.341878 3 H 0.170939 4 H 0.170939 5 H 0.170939 6 H 0.170939 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.750265228531D+01 E-N=-4.056180082633D+01 KE=-6.985565334843D+00 Symmetry AG KE=-2.806261780734D+00 Symmetry B1G KE=-8.913611350152D-01 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE= 0.000000000000D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-6.868983768642D-01 Symmetry B2U KE=-1.118354470743D+00 Symmetry B3U KE=-1.482689571486D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.986827 -0.959181 2 (B3U)--O -0.752160 -0.741345 3 (B2U)--O -0.600328 -0.559177 4 (AG)--O -0.519166 -0.443950 5 (B1G)--O -0.455329 -0.445681 6 (B1U)--O -0.387455 -0.343449 7 (B2G)--V 0.037090 -0.213764 8 (B3U)--V 0.202630 -0.118756 9 (B2U)--V 0.209772 -0.195449 10 (B3U)--V 0.232037 -0.204059 11 (AG)--V 0.236475 -0.193389 12 (B1G)--V 0.243369 -0.156783 Total kinetic energy from orbitals=-6.985565334843D+00 Exact polarizability: 29.750 0.000 12.093 0.000 0.000 3.638 Approx polarizability: 20.936 0.000 7.851 0.000 0.000 2.238 Calling FoFJK, ICntrl= 100127 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 -0.020194847 0.034979713 -0.000020477 2 6 0.020194847 -0.034979713 0.000020477 3 1 0.003866490 -0.007487142 0.000004310 4 1 -0.004550598 0.007092186 -0.000004224 5 1 0.004550598 -0.007092186 0.000004224 6 1 -0.003866490 0.007487142 -0.000004310 ------------------------------------------------------------------- Cartesian Forces: Max 0.034979713 RMS 0.014037358 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023556134 RMS 0.007797093 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 0.69238 R2 0.03190 0.27742 R3 0.03190 0.01213 0.27742 R4 0.03190 0.00116 0.00119 0.27742 R5 0.03190 0.00119 0.00116 0.01213 0.27742 A1 0.01771 0.01917 -0.02026 -0.00134 0.00208 A2 0.01771 -0.02026 0.01917 0.00208 -0.00134 A3 -0.03543 0.00109 0.00109 -0.00074 -0.00074 A4 0.01771 -0.00134 0.00208 0.01917 -0.02026 A5 0.01771 0.00208 -0.00134 -0.02026 0.01917 A6 -0.03543 -0.00074 -0.00074 0.00109 0.00109 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.07765 A2 -0.04799 0.07765 A3 -0.02965 -0.02965 0.05930 A4 -0.00166 0.00321 -0.00155 0.07765 A5 0.00321 -0.00166 -0.00155 -0.04799 0.07765 A6 -0.00155 -0.00155 0.00310 -0.02965 -0.02965 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.05930 D1 0.00000 0.02705 D2 0.00000 0.00511 0.03576 D3 0.00000 0.00511 -0.02555 0.03576 D4 0.00000 -0.01684 0.00511 0.00511 0.02705 ITU= 0 Eigenvalues --- 0.02043 0.04390 0.06130 0.08425 0.08714 Eigenvalues --- 0.11229 0.11804 0.27374 0.27780 0.28249 Eigenvalues --- 0.28725 0.70827 RFO step: Lambda=-5.05489615D-03 EMin= 2.04253968D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04986069 RMS(Int)= 0.00186789 Iteration 2 RMS(Cart)= 0.00190664 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.58D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.02356 0.00000 -0.05554 -0.05554 2.50542 R2 2.02201 0.00455 0.00000 0.02150 0.02150 2.04350 R3 2.02201 0.00455 0.00000 0.02150 0.02150 2.04350 R4 2.02201 0.00455 0.00000 0.02150 0.02150 2.04350 R5 2.02201 0.00455 0.00000 0.02150 0.02150 2.04350 A1 2.09440 0.00478 0.00000 0.05850 0.05850 2.15289 A2 2.09440 0.00478 0.00000 0.05850 0.05850 2.15289 A3 2.09440 -0.00956 0.00000 -0.11699 -0.11699 1.97740 A4 2.09440 0.00478 0.00000 0.05850 0.05850 2.15289 A5 2.09440 0.00478 0.00000 0.05850 0.05850 2.15289 A6 2.09440 -0.00956 0.00000 -0.11699 -0.11699 1.97740 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.023556 0.000450 NO RMS Force 0.007797 0.000300 NO Maximum Displacement 0.095420 0.001800 NO RMS Displacement 0.050352 0.001200 NO Predicted change in Energy=-2.643693D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.596194 -1.100141 -0.000005 2 6 0 -2.259083 0.048055 -0.000677 3 1 0 -2.081222 -2.066640 0.000395 4 1 0 -3.338608 0.111291 -0.000880 5 1 0 -0.516669 -1.163377 0.000198 6 1 0 -1.774055 1.014555 -0.001077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325811 0.000000 3 H 1.081376 2.122162 0.000000 4 H 2.122162 1.081376 2.514837 0.000000 5 H 1.081376 2.122162 1.806575 3.096468 0.000000 6 H 2.122162 1.081376 3.096468 1.806575 2.514837 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Omega: Change in point group or standard orientation. Old FWG=D02H [C2(C1.C1),SG"(H4)] New FWG=D02H [C2"(C1.C1),SG(H4)] Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.662906 2 6 0 0.000000 0.000000 -0.662906 3 1 0 0.000000 0.903287 1.257418 4 1 0 0.000000 0.903287 -1.257418 5 1 0 0.000000 -0.903287 1.257418 6 1 0 0.000000 -0.903287 -1.257418 --------------------------------------------------------------------- Rotational constants (GHZ): 153.6456478 29.8677656 25.0066309 Standard basis: VSTO-6G (5D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5086032203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 7.07D-01 NBF= 3 0 1 2 0 3 2 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 2 0 3 2 1 Initial guess from the checkpoint file: "D:\Transition State Computational Experiment\Exercise\Exercise 1\Ethylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 0.000000 0.707107 0.000000 Ang= 90.00 deg. Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B1U) (B2U) (B1U) (AG) (B3G) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884429. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=3 I1= 1 I= 4 J= 1 Cut=1.00D-07 Err=4.69D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251199331098E-01 A.U. after 8 cycles NFock= 7 Conv=0.25D-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 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=867483. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. LinEq1: Iter= 0 NonCon= 9 RMS=5.39D-01 Max=2.88D+00 NDo= 9 AX will form 9 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 9 RMS=4.93D-02 Max=1.77D-01 NDo= 9 LinEq1: Iter= 2 NonCon= 8 RMS=8.32D-03 Max=2.84D-02 NDo= 9 LinEq1: Iter= 3 NonCon= 8 RMS=7.33D-04 Max=4.23D-03 NDo= 9 LinEq1: Iter= 4 NonCon= 8 RMS=4.40D-05 Max=1.97D-04 NDo= 9 LinEq1: Iter= 5 NonCon= 7 RMS=5.10D-06 Max=2.19D-05 NDo= 9 LinEq1: Iter= 6 NonCon= 4 RMS=1.84D-07 Max=9.40D-07 NDo= 9 LinEq1: Iter= 7 NonCon= 0 RMS=2.02D-09 Max=7.59D-09 NDo= 9 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 14.71 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. Calling FoFJK, ICntrl= 100127 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 0.000963416 -0.001668743 0.000000977 2 6 -0.000963416 0.001668743 -0.000000977 3 1 0.000254746 -0.000401144 0.000000239 4 1 -0.000220015 0.000421195 -0.000000243 5 1 0.000220015 -0.000421195 0.000000243 6 1 -0.000254746 0.000401144 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.001668743 RMS 0.000680237 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002876430 RMS 0.000793204 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 Second derivative matrix not updated -- analytic derivatives used. DE= -2.58D-03 DEPred=-2.64D-03 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 5.0454D-01 6.4338D-01 Trust test= 9.78D-01 RLast= 2.14D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.79461 R2 0.03173 0.27181 R3 0.03173 0.01301 0.27181 R4 0.03173 0.00099 0.00117 0.27181 R5 0.03173 0.00117 0.00099 0.01301 0.27181 A1 0.01666 0.01867 -0.02072 -0.00143 0.00207 A2 0.01666 -0.02072 0.01867 0.00207 -0.00143 A3 -0.03332 0.00205 0.00205 -0.00065 -0.00065 A4 0.01666 -0.00143 0.00207 0.01867 -0.02072 A5 0.01666 0.00207 -0.00143 -0.02072 0.01867 A6 -0.03332 -0.00065 -0.00065 0.00205 0.00205 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 -0.04383 0.07359 A3 -0.02976 -0.02976 0.05952 A4 -0.00200 0.00338 -0.00139 0.07359 A5 0.00338 -0.00200 -0.00139 -0.04383 0.07359 A6 -0.00139 -0.00139 0.00278 -0.02976 -0.02976 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 0.05952 D1 0.00000 0.02438 D2 0.00000 0.00524 0.03250 D3 0.00000 0.00524 -0.02202 0.03250 D4 0.00000 -0.01391 0.00524 0.00524 0.02438 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02095 0.03829 0.05452 0.08501 0.08843 Eigenvalues --- 0.10373 0.11042 0.26693 0.27137 0.27964 Eigenvalues --- 0.28277 0.80697 RFO step: Lambda=-1.61724139D-05 EMin= 2.09499681D-02 Quintic linear search produced a step of 0.01085. Iteration 1 RMS(Cart)= 0.00331346 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.52D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50542 0.00288 -0.00060 0.00348 0.00287 2.50829 R2 2.04350 0.00024 0.00023 0.00033 0.00056 2.04406 R3 2.04350 0.00024 0.00023 0.00033 0.00056 2.04406 R4 2.04350 0.00024 0.00023 0.00033 0.00056 2.04406 R5 2.04350 0.00024 0.00023 0.00033 0.00056 2.04406 A1 2.15289 0.00028 0.00063 0.00181 0.00244 2.15533 A2 2.15289 0.00028 0.00063 0.00181 0.00244 2.15533 A3 1.97740 -0.00056 -0.00127 -0.00361 -0.00488 1.97252 A4 2.15289 0.00028 0.00063 0.00181 0.00244 2.15533 A5 2.15289 0.00028 0.00063 0.00181 0.00244 2.15533 A6 1.97740 -0.00056 -0.00127 -0.00361 -0.00488 1.97252 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002876 0.000450 NO RMS Force 0.000793 0.000300 NO Maximum Displacement 0.006259 0.001800 NO RMS Displacement 0.003313 0.001200 NO Predicted change in Energy=-8.560584D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595814 -1.100800 -0.000005 2 6 0 -2.259463 0.048714 -0.000677 3 1 0 -2.078613 -2.068746 0.000396 4 1 0 -3.339126 0.114603 -0.000882 5 1 0 -0.516150 -1.166689 0.000200 6 1 0 -1.776664 1.016660 -0.001078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327332 0.000000 3 H 1.081672 2.125169 0.000000 4 H 2.125169 1.081672 2.521093 0.000000 5 H 1.081672 2.125169 1.804161 3.100146 0.000000 6 H 2.125169 1.081672 3.100146 1.804161 2.521093 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.663666 2 6 0 0.000000 0.000000 -0.663666 3 1 0 0.000000 0.902080 1.260546 4 1 0 0.000000 0.902080 -1.260546 5 1 0 0.000000 -0.902080 1.260546 6 1 0 0.000000 -0.902080 -1.260546 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0570552 29.7693074 24.9483902 Standard basis: VSTO-6G (5D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4973951944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 7.07D-01 NBF= 3 0 1 2 0 3 2 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 2 0 3 2 1 Initial guess from the checkpoint file: "D:\Transition State Computational Experiment\Exercise\Exercise 1\Ethylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (B1U) (B3G) (AG) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884429. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=3 I1= 1 I= 4 J= 1 Cut=1.00D-07 Err=1.01D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251113577697E-01 A.U. after 7 cycles NFock= 6 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 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=867483. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. LinEq1: Iter= 0 NonCon= 9 RMS=5.41D-01 Max=2.88D+00 NDo= 9 AX will form 9 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 9 RMS=4.94D-02 Max=1.77D-01 NDo= 9 LinEq1: Iter= 2 NonCon= 8 RMS=8.33D-03 Max=2.84D-02 NDo= 9 LinEq1: Iter= 3 NonCon= 8 RMS=7.37D-04 Max=4.25D-03 NDo= 9 LinEq1: Iter= 4 NonCon= 8 RMS=4.47D-05 Max=2.00D-04 NDo= 9 LinEq1: Iter= 5 NonCon= 7 RMS=5.17D-06 Max=2.23D-05 NDo= 9 LinEq1: Iter= 6 NonCon= 4 RMS=1.86D-07 Max=9.51D-07 NDo= 9 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.70D-09 NDo= 9 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 14.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000017177 -0.000029753 0.000000017 2 6 -0.000017177 0.000029753 -0.000000017 3 1 0.000002117 -0.000004696 0.000000003 4 1 -0.000003009 0.000004181 -0.000000003 5 1 0.000003009 -0.000004181 0.000000003 6 1 -0.000002117 0.000004696 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029753 RMS 0.000011706 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000044606 RMS 0.000011891 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -8.58D-06 DEPred=-8.56D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.00D-03 DXNew= 8.4853D-01 2.7009D-02 Trust test= 1.00D+00 RLast= 9.00D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.78789 R2 0.03152 0.27152 R3 0.03152 0.01307 0.27152 R4 0.03152 0.00098 0.00117 0.27152 R5 0.03152 0.00117 0.00098 0.01307 0.27152 A1 0.01656 0.01855 -0.02070 -0.00143 0.00207 A2 0.01656 -0.02070 0.01855 0.00207 -0.00143 A3 -0.03312 0.00215 0.00215 -0.00064 -0.00064 A4 0.01656 -0.00143 0.00207 0.01855 -0.02070 A5 0.01656 0.00207 -0.00143 -0.02070 0.01855 A6 -0.03312 -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 0.07326 A2 -0.04354 0.07326 A3 -0.02973 -0.02973 0.05945 A4 -0.00204 0.00342 -0.00138 0.07326 A5 0.00342 -0.00204 -0.00138 -0.04354 0.07326 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 0.05945 D1 0.00000 0.02421 D2 0.00000 0.00523 0.03228 D3 0.00000 0.00523 -0.02182 0.03228 D4 0.00000 -0.01375 0.00523 0.00523 0.02421 ITU= 1 1 0 Eigenvalues --- 0.02092 0.03796 0.05410 0.08492 0.08830 Eigenvalues --- 0.10310 0.10997 0.26649 0.27093 0.27942 Eigenvalues --- 0.28255 0.80023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01286 -0.01286 Iteration 1 RMS(Cart)= 0.00003506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.85D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50829 0.00004 0.00004 0.00001 0.00005 2.50835 R2 2.04406 0.00000 0.00001 0.00000 0.00001 2.04407 R3 2.04406 0.00000 0.00001 0.00000 0.00001 2.04407 R4 2.04406 0.00000 0.00001 0.00000 0.00001 2.04407 R5 2.04406 0.00000 0.00001 0.00000 0.00001 2.04407 A1 2.15533 0.00000 0.00003 -0.00001 0.00002 2.15535 A2 2.15533 0.00000 0.00003 -0.00001 0.00002 2.15535 A3 1.97252 -0.00001 -0.00006 0.00002 -0.00004 1.97248 A4 2.15533 0.00000 0.00003 -0.00001 0.00002 2.15535 A5 2.15533 0.00000 0.00003 -0.00001 0.00002 2.15535 A6 1.97252 -0.00001 -0.00006 0.00002 -0.00004 1.97248 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000063 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-1.497387D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3273 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0817 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0817 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.4914 -DE/DX = 0.0 ! ! A2 A(2,1,5) 123.4914 -DE/DX = 0.0 ! ! A3 A(3,1,5) 113.0171 -DE/DX = 0.0 ! ! A4 A(1,2,4) 123.4914 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.4914 -DE/DX = 0.0 ! ! A6 A(4,2,6) 113.0171 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595814 -1.100800 -0.000005 2 6 0 -2.259463 0.048714 -0.000677 3 1 0 -2.078613 -2.068746 0.000396 4 1 0 -3.339126 0.114603 -0.000882 5 1 0 -0.516150 -1.166689 0.000200 6 1 0 -1.776664 1.016660 -0.001078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327332 0.000000 3 H 1.081672 2.125169 0.000000 4 H 2.125169 1.081672 2.521093 0.000000 5 H 1.081672 2.125169 1.804161 3.100146 0.000000 6 H 2.125169 1.081672 3.100146 1.804161 2.521093 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.663666 2 6 0 0.000000 0.000000 -0.663666 3 1 0 0.000000 0.902080 1.260546 4 1 0 0.000000 0.902080 -1.260546 5 1 0 0.000000 -0.902080 1.260546 6 1 0 0.000000 -0.902080 -1.260546 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0570552 29.7693074 24.9483902 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (B1U) (B3G) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.98718 -0.75697 -0.58860 -0.53150 -0.44263 Alpha occ. eigenvalues -- -0.39228 Alpha virt. eigenvalues -- 0.04255 0.20068 0.21094 0.23162 0.23859 Alpha virt. eigenvalues -- 0.23911 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B1U)--O (B2U)--O (AG)--O (B3G)--O Eigenvalues -- -0.98718 -0.75697 -0.58860 -0.53150 -0.44263 1 1 C 1S 0.60030 0.44484 0.00000 -0.00201 0.00000 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY 0.00000 0.00000 0.56014 0.00000 0.50516 4 1PZ -0.18419 0.32486 0.00000 0.61365 0.00000 5 2 C 1S 0.60030 -0.44484 0.00000 -0.00201 0.00000 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.56014 0.00000 -0.50516 8 1PZ 0.18419 0.32486 0.00000 -0.61365 0.00000 9 3 H 1S 0.22991 0.31352 0.30516 0.24843 0.34987 10 4 H 1S 0.22991 -0.31352 0.30516 0.24843 -0.34987 11 5 H 1S 0.22991 0.31352 -0.30516 0.24843 -0.34987 12 6 H 1S 0.22991 -0.31352 -0.30516 0.24843 0.34987 6 7 8 9 10 (B3U)--O (B2G)--V (B2U)--V (B1U)--V (B1U)--V Eigenvalues -- -0.39228 0.04255 0.20068 0.21094 0.23162 1 1 C 1S 0.00000 0.00000 0.00000 -0.05951 0.54642 2 1PX 0.70711 0.70711 0.00000 0.00000 0.00000 3 1PY 0.00000 0.00000 0.43156 0.00000 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.59550 -0.19961 5 2 C 1S 0.00000 0.00000 0.00000 0.05951 -0.54642 6 1PX 0.70711 -0.70711 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.43156 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.59550 -0.19961 9 3 H 1S 0.00000 0.00000 -0.39608 -0.26630 -0.28423 10 4 H 1S 0.00000 0.00000 -0.39608 0.26630 0.28423 11 5 H 1S 0.00000 0.00000 0.39608 -0.26630 -0.28423 12 6 H 1S 0.00000 0.00000 0.39608 0.26630 0.28423 11 12 (B3G)--V (AG)--V Eigenvalues -- 0.23859 0.23911 1 1 C 1S 0.00000 0.37368 2 1PX 0.00000 0.00000 3 1PY 0.49479 0.00000 4 1PZ 0.00000 0.29918 5 2 C 1S 0.00000 0.37368 6 1PX 0.00000 0.00000 7 1PY -0.49479 0.00000 8 1PZ 0.00000 -0.29918 9 3 H 1S -0.35720 -0.36800 10 4 H 1S 0.35720 -0.36800 11 5 H 1S 0.35720 -0.36800 12 6 H 1S -0.35720 -0.36800 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11648 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.13789 4 1PZ 0.06542 0.00000 0.00000 1.03205 5 2 C 1S 0.32496 0.00000 0.00000 -0.51262 1.11648 6 1PX 0.00000 1.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.11714 0.00000 0.00000 8 1PZ 0.51262 0.00000 0.00000 -0.60991 -0.06542 9 3 H 1S 0.55396 0.00000 0.69534 0.42390 -0.00390 10 4 H 1S -0.00390 0.00000 -0.01161 0.01650 0.55396 11 5 H 1S 0.55396 0.00000 -0.69534 0.42390 -0.00390 12 6 H 1S -0.00390 0.00000 0.01161 0.01650 0.55396 6 7 8 9 10 6 1PX 1.00000 7 1PY 0.00000 1.13789 8 1PZ 0.00000 0.00000 1.03205 9 3 H 1S 0.00000 -0.01161 -0.01650 0.85679 10 4 H 1S 0.00000 0.69534 -0.42390 -0.02601 0.85679 11 5 H 1S 0.00000 0.01161 -0.01650 -0.00532 0.09113 12 6 H 1S 0.00000 -0.69534 -0.42390 0.09113 -0.00532 11 12 11 5 H 1S 0.85679 12 6 H 1S -0.02601 0.85679 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11648 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.13789 4 1PZ 0.00000 0.00000 0.00000 1.03205 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11648 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 1.00000 7 1PY 0.00000 1.13789 8 1PZ 0.00000 0.00000 1.03205 9 3 H 1S 0.00000 0.00000 0.00000 0.85679 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85679 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 0.85679 12 6 H 1S 0.00000 0.85679 Gross orbital populations: 1 1 1 C 1S 1.11648 2 1PX 1.00000 3 1PY 1.13789 4 1PZ 1.03205 5 2 C 1S 1.11648 6 1PX 1.00000 7 1PY 1.13789 8 1PZ 1.03205 9 3 H 1S 0.85679 10 4 H 1S 0.85679 11 5 H 1S 0.85679 12 6 H 1S 0.85679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286415 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286415 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856792 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856792 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856792 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856792 Mulliken charges: 1 1 C -0.286415 2 C -0.286415 3 H 0.143208 4 H 0.143208 5 H 0.143208 6 H 0.143208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 APT charges: 1 1 C -0.339237 2 C -0.339237 3 H 0.169618 4 H 0.169618 5 H 0.169618 6 H 0.169618 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.749739519443D+01 E-N=-4.056093483647D+01 KE=-6.985289557314D+00 Symmetry AG KE=-2.829792459526D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE=-3.306005926924D-17 Symmetry B3G KE=-8.749689317478D-01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-1.490905538204D+00 Symmetry B2U KE=-1.096044979077D+00 Symmetry B3U KE=-6.935776487597D-01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.987180 -0.958222 2 (B1U)--O -0.756974 -0.745453 3 (B2U)--O -0.588599 -0.548022 4 (AG)--O -0.531502 -0.456674 5 (B3G)--O -0.442635 -0.437484 6 (B3U)--O -0.392282 -0.346789 7 (B2G)--V 0.042553 -0.210561 8 (B2U)--V 0.200681 -0.204046 9 (B1U)--V 0.210938 -0.127104 10 (B1U)--V 0.231622 -0.190907 11 (B3G)--V 0.238591 -0.160109 12 (AG)--V 0.239107 -0.189471 Total kinetic energy from orbitals=-6.985289557314D+00 Exact polarizability: 3.424 0.000 11.798 0.000 0.000 28.978 Approx polarizability: 2.129 0.000 7.620 0.000 0.000 20.769 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -7.5044 -7.1515 -2.5397 -0.0004 -0.0002 -0.0001 Low frequencies --- 837.6675 868.9518 1048.7517 Diagonal vibrational polarizability: 3.3584661 1.2562416 0.8706908 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B2U AU B2G Frequencies -- 837.6675 868.9518 1048.7517 Red. masses -- 1.0540 1.0078 1.5402 Frc consts -- 0.4357 0.4484 0.9981 IR Inten -- 22.5232 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.16 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 3 1 0.00 0.27 -0.42 0.50 0.00 0.00 -0.49 0.00 0.00 4 1 0.00 0.27 0.42 -0.50 0.00 0.00 0.49 0.00 0.00 5 1 0.00 0.27 0.42 -0.50 0.00 0.00 -0.49 0.00 0.00 6 1 0.00 0.27 -0.42 0.50 0.00 0.00 0.49 0.00 0.00 4 5 6 B3U B3G AG Frequencies -- 1067.8021 1131.3317 1323.7354 Red. masses -- 1.1607 1.5964 1.0103 Frc consts -- 0.7798 1.2039 1.0430 IR Inten -- 142.2949 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.01 2 6 0.08 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 -0.01 3 1 -0.50 0.00 0.00 0.00 -0.19 0.45 0.00 -0.27 0.42 4 1 -0.50 0.00 0.00 0.00 0.19 0.45 0.00 -0.27 -0.42 5 1 -0.50 0.00 0.00 0.00 -0.19 -0.45 0.00 0.27 0.42 6 1 -0.50 0.00 0.00 0.00 0.19 -0.45 0.00 0.27 -0.42 7 8 9 B1U AG B3G Frequencies -- 1333.6879 1777.8423 2709.0604 Red. masses -- 1.1038 7.6139 1.0829 Frc consts -- 1.1567 14.1789 4.6823 IR Inten -- 26.2520 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.55 0.00 -0.06 0.00 2 6 0.00 0.00 0.07 0.00 0.00 -0.55 0.00 0.06 0.00 3 1 0.00 0.31 -0.39 0.00 0.30 0.11 0.00 0.40 0.30 4 1 0.00 -0.31 -0.39 0.00 0.30 -0.11 0.00 -0.40 0.30 5 1 0.00 -0.31 -0.39 0.00 -0.30 0.11 0.00 0.40 -0.30 6 1 0.00 0.31 -0.39 0.00 -0.30 -0.11 0.00 -0.40 -0.30 10 11 12 B2U AG B1U Frequencies -- 2742.9847 2783.7404 2788.6649 Red. masses -- 1.1050 1.0564 1.0551 Frc consts -- 4.8984 4.8232 4.8344 IR Inten -- 109.7167 0.0000 136.8327 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 0.05 2 6 0.00 0.07 0.00 0.00 0.00 0.05 0.00 0.00 0.05 3 1 0.00 -0.40 -0.30 0.00 0.42 0.27 0.00 -0.42 -0.28 4 1 0.00 -0.40 0.30 0.00 0.42 -0.27 0.00 0.42 -0.28 5 1 0.00 -0.40 0.30 0.00 -0.42 0.27 0.00 0.42 -0.28 6 1 0.00 -0.40 -0.30 0.00 -0.42 -0.27 0.00 -0.42 -0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 11.71476 60.62423 72.33898 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Rotational temperatures (Kelvin) 7.39356 1.42870 1.19733 Rotational constants (GHZ): 154.05706 29.76931 24.94839 Zero-point vibrational energy 122104.2 (Joules/Mol) 29.18359 (Kcal/Mol) Vibrational temperatures: 1205.22 1250.23 1508.92 1536.33 1627.73 (Kelvin) 1904.56 1918.88 2557.92 3897.73 3946.54 4005.18 4012.26 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= 0.025645 Sum of electronic and zero-point Energies= 0.071618 Sum of electronic and thermal Energies= 0.074682 Sum of electronic and thermal Enthalpies= 0.075626 Sum of electronic and thermal Free Energies= 0.050756 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.106 8.285 52.344 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 15.826 Vibrational 29.329 2.323 0.592 Q Log10(Q) Ln(Q) Total Bot 0.160077D-11 -11.795670 -27.160535 Total V=0 0.394482D+10 9.596027 22.095668 Vib (Bot) 0.427806D-21 -21.368753 -49.203372 Vib (V=0) 0.105425D+01 0.022944 0.052831 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.641449D+03 2.807162 6.463730 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017177 -0.000029753 0.000000017 2 6 -0.000017177 0.000029753 -0.000000017 3 1 0.000002117 -0.000004696 0.000000003 4 1 -0.000003009 0.000004181 -0.000000003 5 1 0.000003009 -0.000004181 0.000000003 6 1 -0.000002117 0.000004696 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029753 RMS 0.000011706 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C2H4|MH3413|28-Nov-2016|0 ||# opt=calcall freq pm6 geom=connectivity integral=grid=ultrafine,pop =full gfprint||Title Card Required||0,1|C,-1.5958139079,-1.100799667,- 0.0000045479|C,-2.2594628121,0.0487137857,-0.0006774633|H,-2.078612982 8,-2.0687457903,0.0003962057|H,-3.3391263549,0.1146030697,-0.000881908 1|H,-0.5161503651,-1.1666889509,0.0001998969|H,-1.7766637372,1.0166599 091,-0.001078217||Version=EM64W-G09RevD.01|State=1-AG|HF=0.0251114|RMS D=1.341e-009|RMSF=1.171e-005|ZeroPoint=0.046507|Thermal=0.0495708|Dipo le=0.,0.,0.|DipoleDeriv=-0.3337154,-0.0039944,0.0000053,-0.0039944,-0. 3291028,-0.0000134,0.0000053,-0.0000134,-0.3548916,-0.3337154,-0.00399 44,0.0000053,-0.0039944,-0.3291028,-0.0000134,0.0000053,-0.0000134,-0. 3548916,0.1064648,0.0718467,-0.0000468,0.0018888,0.2249441,-0.0000231, -0.0000122,-0.000012,0.1774458,0.2272507,-0.0678518,0.0000414,0.002106 1,0.1041582,0.0000365,0.0000069,0.0000254,0.1774458,0.2272507,-0.06785 18,0.0000414,0.0021061,0.1041582,0.0000365,0.0000069,0.0000254,0.17744 58,0.1064648,0.0718467,-0.0000468,0.0018888,0.2249441,-0.0000231,-0.00 00122,-0.000012,0.1774458|Polar=16.0926091,-7.4389282,24.6829377,0.005 6883,-0.0116752,3.4235295|HyperPolar=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|PG= D02H [C2"(C1.C1),SG(H4)]|NImag=0||0.53444912,-0.20748085,0.77404394,0. 00016656,-0.00035013,0.13145733,-0.21465384,0.24811346,-0.00014754,0.5 3444912,0.24811346,-0.50117043,0.00025869,-0.20748085,0.77404394,-0.00 014754,0.00025869,-0.05699147,0.00016656,-0.00035013,0.13145733,-0.075 46494,-0.07864371,0.00003370,0.00810237,0.01146868,-0.00000535,0.08450 733,-0.07553337,-0.18469625,0.00005768,-0.00478196,-0.04427563,0.00002 414,0.08524965,0.23299910,0.00003217,0.00005719,-0.04342406,0.00000266 ,0.00002673,0.00619116,-0.00003228,-0.00009003,0.02303777,-0.02828423, 0.01622732,-0.00001350,-0.22414855,0.01031511,-0.00003387,0.00083886,0 .00070024,0.00000049,0.26970325,0.03247796,-0.00788903,0.00001212,0.00 720476,-0.03601266,-0.00000251,0.00086907,-0.00006725,-0.00000201,-0.0 2168067,0.04780321,-0.00002152,0.00000953,0.00619117,-0.00003233,-0.00 000201,-0.04342405,0.00000041,-0.00000204,-0.00442144,0.00004998,-0.00 001567,0.02303774,-0.22414855,0.01031511,-0.00003387,-0.02828423,0.016 22732,-0.00001350,-0.01709311,-0.00681635,-0.00000073,-0.00101617,0.00 125433,-0.00000237,0.26970325,0.00720476,-0.03601266,-0.00000251,0.032 47796,-0.00788903,0.00001212,-0.02012545,-0.00153717,0.00000182,0.0012 5433,-0.00229709,0.00000626,-0.02168067,0.04780321,-0.00003233,-0.0000 0201,-0.04342405,-0.00002152,0.00000953,0.00619117,0.00000583,0.000003 94,0.00863866,-0.00000237,0.00000626,0.00997787,0.00004998,-0.00001567 ,0.02303774,0.00810237,0.01146868,-0.00000535,-0.07546494,-0.07864371, 0.00003370,-0.00089051,0.00118177,-0.00000231,-0.01709311,-0.02012545, 0.00000583,0.00083886,0.00086907,0.00000041,0.08450733,-0.00478196,-0. 04427563,0.00002414,-0.07553337,-0.18469625,0.00005768,0.00118177,-0.0 0242275,0.00000631,-0.00681635,-0.00153717,0.00000394,0.00070024,-0.00 006725,-0.00000204,0.08524965,0.23299910,0.00000266,0.00002673,0.00619 116,0.00003217,0.00005719,-0.04342406,-0.00000231,0.00000631,0.0099778 7,-0.00000073,0.00000182,0.00863866,0.00000049,-0.00000201,-0.00442144 ,-0.00003228,-0.00009003,0.02303777||-0.00001718,0.00002975,-0.0000000 2,0.00001718,-0.00002975,0.00000002,-0.00000212,0.00000470,0.,0.000003 01,-0.00000418,0.,-0.00000301,0.00000418,0.,0.00000212,-0.00000470,0.| ||@ WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 28 14:45:43 2016. 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=40,140=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=4,30=1/3; 99//99; Structure from the checkpoint file: "D:\Transition State Computational Experiment\Exercise\Exercise 1\Ethylene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5958139079,-1.100799667,-0.0000045479 C,0,-2.2594628121,0.0487137857,-0.0006774633 H,0,-2.0786129828,-2.0687457903,0.0003962057 H,0,-3.3391263549,0.1146030697,-0.0008819081 H,0,-0.5161503651,-1.1666889509,0.0001998969 H,0,-1.7766637372,1.0166599091,-0.001078217 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3273 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0817 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0817 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0817 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.4914 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 123.4914 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 113.0171 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 123.4914 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 123.4914 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 113.0171 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595814 -1.100800 -0.000005 2 6 0 -2.259463 0.048714 -0.000677 3 1 0 -2.078613 -2.068746 0.000396 4 1 0 -3.339126 0.114603 -0.000882 5 1 0 -0.516150 -1.166689 0.000200 6 1 0 -1.776664 1.016660 -0.001078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327332 0.000000 3 H 1.081672 2.125169 0.000000 4 H 2.125169 1.081672 2.521093 0.000000 5 H 1.081672 2.125169 1.804161 3.100146 0.000000 6 H 2.125169 1.081672 3.100146 1.804161 2.521093 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.663666 2 6 0 0.000000 0.000000 -0.663666 3 1 0 0.000000 0.902080 1.260546 4 1 0 0.000000 0.902080 -1.260546 5 1 0 0.000000 -0.902080 1.260546 6 1 0 0.000000 -0.902080 -1.260546 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0570552 29.7693074 24.9483902 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 0.000000000000 1.254147432425 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 0.000000000000 0.000000000000 -1.254147432425 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 0.000000000000 1.704684858555 2.382087273859 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 0.000000000000 1.704684858555 -2.382087273859 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 0.000000000000 -1.704684858555 2.382087273859 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 0.000000000000 -1.704684858555 -2.382087273859 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 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4973951944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 7.07D-01 NBF= 3 0 1 2 0 3 2 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 2 0 3 2 1 Initial guess from the checkpoint file: "D:\Transition State Computational Experiment\Exercise\Exercise 1\Ethylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (B1U) (B3G) (AG) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884429. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.251113577698E-01 A.U. after 2 cycles NFock= 1 Conv=0.46D-10 -V/T= 1.0036 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 6 NBE= 6 NFC= 0 NFV= 0 NROrb= 12 NOA= 6 NOB= 6 NVA= 6 NVB= 6 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=867567. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. LinEq1: Iter= 0 NonCon= 9 RMS=5.41D-01 Max=2.88D+00 NDo= 9 AX will form 9 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 9 RMS=4.94D-02 Max=1.77D-01 NDo= 9 LinEq1: Iter= 2 NonCon= 8 RMS=8.33D-03 Max=2.84D-02 NDo= 9 LinEq1: Iter= 3 NonCon= 8 RMS=7.37D-04 Max=4.25D-03 NDo= 9 LinEq1: Iter= 4 NonCon= 8 RMS=4.47D-05 Max=2.00D-04 NDo= 9 LinEq1: Iter= 5 NonCon= 7 RMS=5.17D-06 Max=2.23D-05 NDo= 9 LinEq1: Iter= 6 NonCon= 4 RMS=1.86D-07 Max=9.51D-07 NDo= 9 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.70D-09 NDo= 9 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 14.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (B1U) (B3G) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.98718 -0.75697 -0.58860 -0.53150 -0.44263 Alpha occ. eigenvalues -- -0.39228 Alpha virt. eigenvalues -- 0.04255 0.20068 0.21094 0.23162 0.23859 Alpha virt. eigenvalues -- 0.23911 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B1U)--O (B2U)--O (AG)--O (B3G)--O Eigenvalues -- -0.98718 -0.75697 -0.58860 -0.53150 -0.44263 1 1 C 1S 0.60030 0.44484 0.00000 -0.00201 0.00000 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY 0.00000 0.00000 0.56014 0.00000 0.50516 4 1PZ -0.18419 0.32486 0.00000 0.61365 0.00000 5 2 C 1S 0.60030 -0.44484 0.00000 -0.00201 0.00000 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.56014 0.00000 -0.50516 8 1PZ 0.18419 0.32486 0.00000 -0.61365 0.00000 9 3 H 1S 0.22991 0.31352 0.30516 0.24843 0.34987 10 4 H 1S 0.22991 -0.31352 0.30516 0.24843 -0.34987 11 5 H 1S 0.22991 0.31352 -0.30516 0.24843 -0.34987 12 6 H 1S 0.22991 -0.31352 -0.30516 0.24843 0.34987 6 7 8 9 10 (B3U)--O (B2G)--V (B2U)--V (B1U)--V (B1U)--V Eigenvalues -- -0.39228 0.04255 0.20068 0.21094 0.23162 1 1 C 1S 0.00000 0.00000 0.00000 -0.05951 0.54642 2 1PX 0.70711 0.70711 0.00000 0.00000 0.00000 3 1PY 0.00000 0.00000 0.43156 0.00000 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.59550 -0.19961 5 2 C 1S 0.00000 0.00000 0.00000 0.05951 -0.54642 6 1PX 0.70711 -0.70711 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.43156 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.59550 -0.19961 9 3 H 1S 0.00000 0.00000 -0.39608 -0.26630 -0.28423 10 4 H 1S 0.00000 0.00000 -0.39608 0.26630 0.28423 11 5 H 1S 0.00000 0.00000 0.39608 -0.26630 -0.28423 12 6 H 1S 0.00000 0.00000 0.39608 0.26630 0.28423 11 12 (B3G)--V (AG)--V Eigenvalues -- 0.23859 0.23911 1 1 C 1S 0.00000 0.37368 2 1PX 0.00000 0.00000 3 1PY 0.49479 0.00000 4 1PZ 0.00000 0.29918 5 2 C 1S 0.00000 0.37368 6 1PX 0.00000 0.00000 7 1PY -0.49479 0.00000 8 1PZ 0.00000 -0.29918 9 3 H 1S -0.35720 -0.36800 10 4 H 1S 0.35720 -0.36800 11 5 H 1S 0.35720 -0.36800 12 6 H 1S -0.35720 -0.36800 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11648 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.13789 4 1PZ 0.06542 0.00000 0.00000 1.03205 5 2 C 1S 0.32496 0.00000 0.00000 -0.51262 1.11648 6 1PX 0.00000 1.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.11714 0.00000 0.00000 8 1PZ 0.51262 0.00000 0.00000 -0.60991 -0.06542 9 3 H 1S 0.55396 0.00000 0.69534 0.42390 -0.00390 10 4 H 1S -0.00390 0.00000 -0.01161 0.01650 0.55396 11 5 H 1S 0.55396 0.00000 -0.69534 0.42390 -0.00390 12 6 H 1S -0.00390 0.00000 0.01161 0.01650 0.55396 6 7 8 9 10 6 1PX 1.00000 7 1PY 0.00000 1.13789 8 1PZ 0.00000 0.00000 1.03205 9 3 H 1S 0.00000 -0.01161 -0.01650 0.85679 10 4 H 1S 0.00000 0.69534 -0.42390 -0.02601 0.85679 11 5 H 1S 0.00000 0.01161 -0.01650 -0.00532 0.09113 12 6 H 1S 0.00000 -0.69534 -0.42390 0.09113 -0.00532 11 12 11 5 H 1S 0.85679 12 6 H 1S -0.02601 0.85679 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11648 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.13789 4 1PZ 0.00000 0.00000 0.00000 1.03205 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11648 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 1.00000 7 1PY 0.00000 1.13789 8 1PZ 0.00000 0.00000 1.03205 9 3 H 1S 0.00000 0.00000 0.00000 0.85679 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85679 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 0.85679 12 6 H 1S 0.00000 0.85679 Gross orbital populations: 1 1 1 C 1S 1.11648 2 1PX 1.00000 3 1PY 1.13789 4 1PZ 1.03205 5 2 C 1S 1.11648 6 1PX 1.00000 7 1PY 1.13789 8 1PZ 1.03205 9 3 H 1S 0.85679 10 4 H 1S 0.85679 11 5 H 1S 0.85679 12 6 H 1S 0.85679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286415 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286415 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856792 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856792 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856792 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856792 Mulliken charges: 1 1 C -0.286415 2 C -0.286415 3 H 0.143208 4 H 0.143208 5 H 0.143208 6 H 0.143208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 APT charges: 1 1 C -0.339237 2 C -0.339237 3 H 0.169618 4 H 0.169618 5 H 0.169618 6 H 0.169618 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.749739519443D+01 E-N=-4.056093483736D+01 KE=-6.985289557106D+00 Symmetry AG KE=-2.829792459470D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 1.653002963462D-17 Symmetry B3G KE=-8.749689316484D-01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-1.490905538184D+00 Symmetry B2U KE=-1.096044979045D+00 Symmetry B3U KE=-6.935776487596D-01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.987180 -0.958222 2 (B1U)--O -0.756974 -0.745453 3 (B2U)--O -0.588599 -0.548022 4 (AG)--O -0.531502 -0.456674 5 (B3G)--O -0.442635 -0.437484 6 (B3U)--O -0.392282 -0.346789 7 (B2G)--V 0.042553 -0.210561 8 (B2U)--V 0.200681 -0.204046 9 (B1U)--V 0.210938 -0.127104 10 (B1U)--V 0.231622 -0.190907 11 (B3G)--V 0.238591 -0.160109 12 (AG)--V 0.239107 -0.189471 Total kinetic energy from orbitals=-6.985289557106D+00 Exact polarizability: 3.424 0.000 11.798 0.000 0.000 28.978 Approx polarizability: 2.129 0.000 7.620 0.000 0.000 20.769 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 --- -7.5046 -7.1517 -2.5402 -0.0004 -0.0001 -0.0001 Low frequencies --- 837.6675 868.9518 1048.7517 Diagonal vibrational polarizability: 3.3584661 1.2562416 0.8706908 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B2U AU B2G Frequencies -- 837.6675 868.9518 1048.7517 Red. masses -- 1.0540 1.0078 1.5402 Frc consts -- 0.4357 0.4484 0.9981 IR Inten -- 22.5232 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.16 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 3 1 0.00 0.27 -0.42 0.50 0.00 0.00 -0.49 0.00 0.00 4 1 0.00 0.27 0.42 -0.50 0.00 0.00 0.49 0.00 0.00 5 1 0.00 0.27 0.42 -0.50 0.00 0.00 -0.49 0.00 0.00 6 1 0.00 0.27 -0.42 0.50 0.00 0.00 0.49 0.00 0.00 4 5 6 B3U B3G AG Frequencies -- 1067.8021 1131.3317 1323.7354 Red. masses -- 1.1607 1.5964 1.0103 Frc consts -- 0.7798 1.2039 1.0430 IR Inten -- 142.2949 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.01 2 6 0.08 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 -0.01 3 1 -0.50 0.00 0.00 0.00 -0.19 0.45 0.00 -0.27 0.42 4 1 -0.50 0.00 0.00 0.00 0.19 0.45 0.00 -0.27 -0.42 5 1 -0.50 0.00 0.00 0.00 -0.19 -0.45 0.00 0.27 0.42 6 1 -0.50 0.00 0.00 0.00 0.19 -0.45 0.00 0.27 -0.42 7 8 9 B1U AG B3G Frequencies -- 1333.6879 1777.8423 2709.0604 Red. masses -- 1.1038 7.6139 1.0829 Frc consts -- 1.1567 14.1789 4.6823 IR Inten -- 26.2520 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.55 0.00 -0.06 0.00 2 6 0.00 0.00 0.07 0.00 0.00 -0.55 0.00 0.06 0.00 3 1 0.00 0.31 -0.39 0.00 0.30 0.11 0.00 0.40 0.30 4 1 0.00 -0.31 -0.39 0.00 0.30 -0.11 0.00 -0.40 0.30 5 1 0.00 -0.31 -0.39 0.00 -0.30 0.11 0.00 0.40 -0.30 6 1 0.00 0.31 -0.39 0.00 -0.30 -0.11 0.00 -0.40 -0.30 10 11 12 B2U AG B1U Frequencies -- 2742.9847 2783.7404 2788.6649 Red. masses -- 1.1050 1.0564 1.0551 Frc consts -- 4.8984 4.8232 4.8344 IR Inten -- 109.7167 0.0000 136.8327 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 0.05 2 6 0.00 0.07 0.00 0.00 0.00 0.05 0.00 0.00 0.05 3 1 0.00 -0.40 -0.30 0.00 0.42 0.27 0.00 -0.42 -0.28 4 1 0.00 -0.40 0.30 0.00 0.42 -0.27 0.00 0.42 -0.28 5 1 0.00 -0.40 0.30 0.00 -0.42 0.27 0.00 0.42 -0.28 6 1 0.00 -0.40 -0.30 0.00 -0.42 -0.27 0.00 -0.42 -0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 11.71476 60.62423 72.33898 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Rotational temperatures (Kelvin) 7.39356 1.42870 1.19733 Rotational constants (GHZ): 154.05706 29.76931 24.94839 Zero-point vibrational energy 122104.2 (Joules/Mol) 29.18359 (Kcal/Mol) Vibrational temperatures: 1205.22 1250.23 1508.92 1536.33 1627.73 (Kelvin) 1904.56 1918.88 2557.92 3897.73 3946.54 4005.18 4012.26 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= 0.025645 Sum of electronic and zero-point Energies= 0.071618 Sum of electronic and thermal Energies= 0.074682 Sum of electronic and thermal Enthalpies= 0.075626 Sum of electronic and thermal Free Energies= 0.050756 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.106 8.285 52.344 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 15.826 Vibrational 29.329 2.323 0.592 Q Log10(Q) Ln(Q) Total Bot 0.160077D-11 -11.795670 -27.160535 Total V=0 0.394482D+10 9.596027 22.095668 Vib (Bot) 0.427806D-21 -21.368753 -49.203372 Vib (V=0) 0.105425D+01 0.022944 0.052831 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.641449D+03 2.807162 6.463730 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017177 -0.000029753 0.000000017 2 6 -0.000017177 0.000029753 -0.000000017 3 1 0.000002117 -0.000004697 0.000000003 4 1 -0.000003009 0.000004181 -0.000000003 5 1 0.000003009 -0.000004181 0.000000003 6 1 -0.000002117 0.000004697 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029753 RMS 0.000011706 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044606 RMS 0.000011891 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 0.78789 R2 0.03152 0.27152 R3 0.03152 0.01307 0.27152 R4 0.03152 0.00098 0.00117 0.27152 R5 0.03152 0.00117 0.00098 0.01307 0.27152 A1 0.01656 0.01855 -0.02070 -0.00143 0.00207 A2 0.01656 -0.02070 0.01855 0.00207 -0.00143 A3 -0.03312 0.00215 0.00215 -0.00064 -0.00064 A4 0.01656 -0.00143 0.00207 0.01855 -0.02070 A5 0.01656 0.00207 -0.00143 -0.02070 0.01855 A6 -0.03312 -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 0.07326 A2 -0.04354 0.07326 A3 -0.02973 -0.02973 0.05945 A4 -0.00204 0.00342 -0.00138 0.07326 A5 0.00342 -0.00204 -0.00138 -0.04354 0.07326 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 0.05945 D1 0.00000 0.02421 D2 0.00000 0.00523 0.03228 D3 0.00000 0.00523 -0.02182 0.03228 D4 0.00000 -0.01375 0.00523 0.00523 0.02421 ITU= 0 Eigenvalues --- 0.02092 0.03796 0.05410 0.08492 0.08830 Eigenvalues --- 0.10310 0.10997 0.26649 0.27093 0.27942 Eigenvalues --- 0.28255 0.80023 Angle between quadratic step and forces= 41.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003513 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.17D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50829 0.00004 0.00000 0.00005 0.00005 2.50835 R2 2.04406 0.00000 0.00000 0.00001 0.00001 2.04407 R3 2.04406 0.00000 0.00000 0.00001 0.00001 2.04407 R4 2.04406 0.00000 0.00000 0.00001 0.00001 2.04407 R5 2.04406 0.00000 0.00000 0.00001 0.00001 2.04407 A1 2.15533 0.00000 0.00000 0.00002 0.00002 2.15535 A2 2.15533 0.00000 0.00000 0.00002 0.00002 2.15535 A3 1.97252 -0.00001 0.00000 -0.00004 -0.00004 1.97248 A4 2.15533 0.00000 0.00000 0.00002 0.00002 2.15535 A5 2.15533 0.00000 0.00000 0.00002 0.00002 2.15535 A6 1.97252 -0.00001 0.00000 -0.00004 -0.00004 1.97248 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000064 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-1.497401D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3273 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0817 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0817 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.4914 -DE/DX = 0.0 ! ! A2 A(2,1,5) 123.4914 -DE/DX = 0.0 ! ! A3 A(3,1,5) 113.0171 -DE/DX = 0.0 ! ! A4 A(1,2,4) 123.4914 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.4914 -DE/DX = 0.0 ! ! A6 A(4,2,6) 113.0171 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -180.0 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C2H4|MH3413|28-Nov-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.5958139079,-1.100799667,-0.0000045479|C,-2.25 94628121,0.0487137857,-0.0006774633|H,-2.0786129828,-2.0687457903,0.00 03962057|H,-3.3391263549,0.1146030697,-0.0008819081|H,-0.5161503651,-1 .1666889509,0.0001998969|H,-1.7766637372,1.0166599091,-0.001078217||Ve rsion=EM64W-G09RevD.01|State=1-AG|HF=0.0251114|RMSD=4.600e-011|RMSF=1. 171e-005|ZeroPoint=0.046507|Thermal=0.0495708|Dipole=0.,0.,0.|DipoleDe riv=-0.3337154,-0.0039944,0.0000053,-0.0039944,-0.3291028,-0.0000134,0 .0000053,-0.0000134,-0.3548916,-0.3337154,-0.0039944,0.0000053,-0.0039 944,-0.3291028,-0.0000134,0.0000053,-0.0000134,-0.3548916,0.1064648,0. 0718467,-0.0000468,0.0018888,0.2249441,-0.0000231,-0.0000122,-0.000012 ,0.1774458,0.2272507,-0.0678518,0.0000414,0.0021061,0.1041582,0.000036 5,0.0000069,0.0000254,0.1774458,0.2272507,-0.0678518,0.0000414,0.00210 61,0.1041582,0.0000365,0.0000069,0.0000254,0.1774458,0.1064648,0.07184 67,-0.0000468,0.0018888,0.2249441,-0.0000231,-0.0000122,-0.000012,0.17 74458|Polar=16.0926092,-7.4389282,24.6829378,0.0056883,-0.0116752,3.42 35295|HyperPolar=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|PG=D02H [C2"(C1.C1),SG( H4)]|NImag=0||0.53444912,-0.20748085,0.77404394,0.00016656,-0.00035013 ,0.13145733,-0.21465384,0.24811346,-0.00014754,0.53444912,0.24811346,- 0.50117043,0.00025869,-0.20748085,0.77404394,-0.00014754,0.00025869,-0 .05699147,0.00016656,-0.00035013,0.13145733,-0.07546494,-0.07864371,0. 00003370,0.00810237,0.01146868,-0.00000535,0.08450733,-0.07553337,-0.1 8469625,0.00005768,-0.00478196,-0.04427563,0.00002414,0.08524965,0.232 99910,0.00003217,0.00005719,-0.04342406,0.00000266,0.00002673,0.006191 16,-0.00003228,-0.00009003,0.02303777,-0.02828423,0.01622732,-0.000013 50,-0.22414855,0.01031511,-0.00003387,0.00083886,0.00070024,0.00000049 ,0.26970325,0.03247796,-0.00788903,0.00001212,0.00720476,-0.03601266,- 0.00000251,0.00086907,-0.00006725,-0.00000201,-0.02168067,0.04780321,- 0.00002152,0.00000953,0.00619117,-0.00003233,-0.00000201,-0.04342405,0 .00000041,-0.00000204,-0.00442144,0.00004998,-0.00001567,0.02303774,-0 .22414855,0.01031511,-0.00003387,-0.02828423,0.01622732,-0.00001350,-0 .01709311,-0.00681635,-0.00000073,-0.00101617,0.00125433,-0.00000237,0 .26970325,0.00720476,-0.03601266,-0.00000251,0.03247796,-0.00788903,0. 00001212,-0.02012545,-0.00153717,0.00000182,0.00125433,-0.00229709,0.0 0000626,-0.02168067,0.04780321,-0.00003233,-0.00000201,-0.04342405,-0. 00002152,0.00000953,0.00619117,0.00000583,0.00000394,0.00863866,-0.000 00237,0.00000626,0.00997787,0.00004998,-0.00001567,0.02303774,0.008102 37,0.01146868,-0.00000535,-0.07546494,-0.07864371,0.00003370,-0.000890 51,0.00118177,-0.00000231,-0.01709311,-0.02012545,0.00000583,0.0008388 6,0.00086907,0.00000041,0.08450733,-0.00478196,-0.04427563,0.00002414, -0.07553337,-0.18469625,0.00005768,0.00118177,-0.00242275,0.00000631,- 0.00681635,-0.00153717,0.00000394,0.00070024,-0.00006725,-0.00000204,0 .08524965,0.23299910,0.00000266,0.00002673,0.00619116,0.00003217,0.000 05719,-0.04342406,-0.00000231,0.00000631,0.00997787,-0.00000073,0.0000 0182,0.00863866,0.00000049,-0.00000201,-0.00442144,-0.00003228,-0.0000 9003,0.02303777||-0.00001718,0.00002975,-0.00000002,0.00001718,-0.0000 2975,0.00000002,-0.00000212,0.00000470,0.,0.00000301,-0.00000418,0.,-0 .00000301,0.00000418,0.,0.00000212,-0.00000470,0.|||@ GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 28 14:45:55 2016.