Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5136. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 1\alkene\e thene_opt_1_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll 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=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.73382 -3.82836 5.60618 C -5.76268 -3.15092 4.43281 H -4.84764 -2.87361 3.9525 H -6.70051 -2.89335 3.98668 H -4.79599 -4.08593 6.05231 H -6.64886 -4.10566 6.08649 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(1,5) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.0 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 120.0 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 120.0 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 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 -5.733821 -3.828360 5.606183 2 6 0 -5.762682 -3.150919 4.432808 3 1 0 -4.847638 -2.873614 3.952498 4 1 0 -6.700512 -2.893348 3.986679 5 1 0 -4.795990 -4.085931 6.052312 6 1 0 -6.648864 -4.105665 6.086493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 2.105120 1.070000 0.000000 4 H 2.105120 1.070000 1.853294 0.000000 5 H 1.070000 2.105120 2.425200 3.052261 0.000000 6 H 1.070000 2.105120 3.052261 2.425200 1.853294 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 -0.677600 2 6 0 0.000000 0.000000 0.677600 3 1 0 0.000000 0.926647 1.212600 4 1 0 0.000000 -0.926647 1.212600 5 1 0 0.000000 0.926647 -1.212600 6 1 0 0.000000 -0.926647 -1.212600 --------------------------------------------------------------------- Rotational constants (GHZ): 145.9967688 29.8211115 24.7630441 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 0.000000000000 -1.280478429103 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 1.280478429103 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 1.751109393188 2.291481925196 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 -1.751109393188 2.291481925196 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 1.751109393188 -2.291481925196 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 -1.751109393188 -2.291481925196 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 27.5026522434 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 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (B3G) (AG) (B1U) 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=3 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) = 0.277047624510E-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 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= 6 RMS=3.78D-02 Max=1.44D-01 NDo= 6 AX will form 9 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 6 RMS=3.67D-03 Max=1.72D-02 NDo= 9 LinEq1: Iter= 2 NonCon= 6 RMS=2.81D-04 Max=1.19D-03 NDo= 9 LinEq1: Iter= 3 NonCon= 6 RMS=2.39D-05 Max=9.71D-05 NDo= 9 LinEq1: Iter= 4 NonCon= 6 RMS=2.32D-06 Max=7.15D-06 NDo= 9 LinEq1: Iter= 5 NonCon= 5 RMS=2.42D-07 Max=8.47D-07 NDo= 9 LinEq1: Iter= 6 NonCon= 3 RMS=2.60D-08 Max=6.81D-08 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. 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) (B1U) (B2U) (B1U) (AG) (B3G) 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 (B1U)--O (B2U)--O (AG)--O (B3G)--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 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY 0.00000 0.00000 0.55446 0.00000 0.50611 4 1PZ 0.18018 -0.31556 0.00000 0.62156 0.00000 5 2 C 1S 0.59633 -0.45420 0.00000 0.00133 0.00000 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.55446 0.00000 -0.50611 8 1PZ -0.18018 -0.31556 0.00000 -0.62156 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 (B3U)--O (B2G)--V (B1U)--V (B2U)--V (B1U)--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 0.70711 0.70711 0.00000 0.00000 0.00000 3 1PY 0.00000 0.00000 0.00000 0.43883 0.00000 4 1PZ 0.00000 0.00000 0.62211 0.00000 0.11579 5 2 C 1S 0.00000 0.00000 -0.13259 0.00000 -0.52548 6 1PX 0.70711 -0.70711 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.43883 0.00000 8 1PZ 0.00000 0.00000 0.62211 0.00000 0.11579 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 (B3G)--V Eigenvalues -- 0.23648 0.24337 1 1 C 1S 0.37998 0.00000 2 1PX 0.00000 0.00000 3 1PY 0.00000 0.49381 4 1PZ -0.28495 0.00000 5 2 C 1S 0.37998 0.00000 6 1PX 0.00000 0.00000 7 1PY 0.00000 -0.49381 8 1PZ 0.28495 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 0.00000 1.00000 3 1PY 0.00000 0.00000 1.12716 4 1PZ -0.07010 0.00000 0.00000 1.03677 5 2 C 1S 0.29864 0.00000 0.00000 0.50320 1.12382 6 1PX 0.00000 1.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.10256 0.00000 0.00000 8 1PZ -0.50320 0.00000 0.00000 -0.63846 0.07010 9 3 H 1S -0.00151 0.00000 -0.00935 -0.01447 0.56452 10 4 H 1S -0.00151 0.00000 0.00935 -0.01447 0.56452 11 5 H 1S 0.56452 0.00000 0.69754 -0.40772 -0.00151 12 6 H 1S 0.56452 0.00000 -0.69754 -0.40772 -0.00151 6 7 8 9 10 6 1PX 1.00000 7 1PY 0.00000 1.12716 8 1PZ 0.00000 0.00000 1.03677 9 3 H 1S 0.00000 0.69754 0.40772 0.85613 10 4 H 1S 0.00000 -0.69754 0.40772 -0.01672 0.85613 11 5 H 1S 0.00000 -0.00935 0.01447 -0.01983 0.08273 12 6 H 1S 0.00000 0.00935 0.01447 0.08273 -0.01983 11 12 11 5 H 1S 0.85613 12 6 H 1S -0.01672 0.85613 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12382 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.12716 4 1PZ 0.00000 0.00000 0.00000 1.03677 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 1.00000 7 1PY 0.00000 1.12716 8 1PZ 0.00000 0.00000 1.03677 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 1.00000 3 1PY 1.12716 4 1PZ 1.03677 5 2 C 1S 1.12382 6 1PX 1.00000 7 1PY 1.12716 8 1PZ 1.03677 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 -0.287745 2 C -0.287745 3 H 0.143872 4 H 0.143872 5 H 0.143872 6 H 0.143872 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= 2.750265224339D+01 E-N=-4.056180076117D+01 KE=-6.985565328616D+00 Symmetry AG KE=-2.806261777316D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE=-8.913611353390D-01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-1.482689574589D+00 Symmetry B2U KE=-1.118354466221D+00 Symmetry B3U KE=-6.868983751511D-01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.986827 -0.959181 2 (B1U)--O -0.752160 -0.741345 3 (B2U)--O -0.600328 -0.559177 4 (AG)--O -0.519166 -0.443950 5 (B3G)--O -0.455329 -0.445681 6 (B3U)--O -0.387455 -0.343449 7 (B2G)--V 0.037090 -0.213764 8 (B1U)--V 0.202630 -0.118756 9 (B2U)--V 0.209772 -0.195449 10 (B1U)--V 0.232037 -0.204059 11 (AG)--V 0.236475 -0.193389 12 (B3G)--V 0.243369 -0.156783 Total kinetic energy from orbitals=-6.985565328616D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 2.238 0.000 7.851 0.000 0.000 20.936 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 -0.000860176 0.020190656 -0.034971570 2 6 0.000860176 -0.020190656 0.034971570 3 1 0.000215619 0.004211875 -0.007295249 4 1 -0.000574135 0.004203463 -0.007280680 5 1 0.000574135 -0.004203463 0.007280680 6 1 -0.000215619 -0.004211875 0.007295249 ------------------------------------------------------------------- Cartesian Forces: Max 0.034971570 RMS 0.014037360 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023556144 RMS 0.007797095 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=-5.05489607D-03 EMin= 2.04253967D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04986068 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 1.01D-08 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 0.074145 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 -5.734134 -3.821015 5.593460 2 6 0 -5.762369 -3.158264 4.445531 3 1 0 -4.871947 -2.851459 3.914124 4 1 0 -6.678112 -2.870696 3.947443 5 1 0 -4.818391 -4.108583 6.091548 6 1 0 -6.624555 -4.127820 6.124867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325811 0.000000 3 H 2.122162 1.081376 0.000000 4 H 2.122162 1.081376 1.806575 0.000000 5 H 1.081376 2.122162 2.514837 3.096468 0.000000 6 H 1.081376 2.122162 3.096468 2.514837 1.806575 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 -0.662906 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): 153.6456479 29.8677657 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 27.5086032231 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 1\alkene\ethene_opt_1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) = 0.251199331121E-01 A.U. after 8 cycles NFock= 7 Conv=0.25D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041036 -0.000963217 0.001668356 2 6 -0.000041036 0.000963217 -0.001668356 3 1 -0.000030158 0.000237118 -0.000410704 4 1 0.000009936 0.000237545 -0.000411444 5 1 -0.000009936 -0.000237545 0.000411444 6 1 0.000030158 -0.000237118 0.000410704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001668356 RMS 0.000680237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002876431 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 Update second derivatives using D2CorX and points 1 2 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 0.71982 R2 0.03057 0.27704 R3 0.03057 0.01175 0.27704 R4 0.03057 0.00078 0.00081 0.27704 R5 0.03057 0.00081 0.00078 0.01175 0.27704 A1 0.01555 0.01892 -0.02052 -0.00159 0.00183 A2 0.01555 -0.02052 0.01892 0.00183 -0.00159 A3 -0.03110 0.00159 0.00159 -0.00024 -0.00024 A4 0.01555 -0.00159 0.00183 0.01892 -0.02052 A5 0.01555 0.00183 -0.00159 -0.02052 0.01892 A6 -0.03110 -0.00024 -0.00024 0.00159 0.00159 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 0.07753 A2 -0.04811 0.07753 A3 -0.02942 -0.02942 0.05884 A4 -0.00177 0.00309 -0.00132 0.07753 A5 0.00309 -0.00177 -0.00132 -0.04811 0.07753 A6 -0.00132 -0.00132 0.00264 -0.02942 -0.02942 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.05884 D1 0.00000 0.02705 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= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02043 0.04390 0.06130 0.08425 0.08736 Eigenvalues --- 0.11229 0.11804 0.27374 0.27780 0.28233 Eigenvalues --- 0.28725 0.73274 RFO step: Lambda=-1.74139184D-05 EMin= 2.04253967D-02 Quartic linear search produced a step of 0.01085. Iteration 1 RMS(Cart)= 0.00341479 RMS(Int)= 0.00000319 Iteration 2 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.93D-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 0.00388 0.00328 2.50870 R2 2.04350 0.00024 0.00023 0.00029 0.00053 2.04403 R3 2.04350 0.00024 0.00023 0.00029 0.00053 2.04403 R4 2.04350 0.00024 0.00023 0.00029 0.00053 2.04403 R5 2.04350 0.00024 0.00023 0.00029 0.00053 2.04403 A1 2.15289 0.00028 0.00063 0.00180 0.00244 2.15533 A2 2.15289 0.00028 0.00063 0.00180 0.00244 2.15533 A3 1.97740 -0.00056 -0.00127 -0.00361 -0.00488 1.97253 A4 2.15289 0.00028 0.00063 0.00180 0.00244 2.15533 A5 2.15289 0.00028 0.00063 0.00180 0.00244 2.15533 A6 1.97740 -0.00056 -0.00127 -0.00361 -0.00488 1.97253 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 0.005314 0.001800 NO RMS Displacement 0.003415 0.001200 NO Predicted change in Energy=-9.067349D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.734115 -3.821448 5.594211 2 6 0 -5.762387 -3.157831 4.444780 3 1 0 -4.873235 -2.849861 3.911357 4 1 0 -6.676962 -2.869072 3.944631 5 1 0 -4.819541 -4.110207 6.094360 6 1 0 -6.623267 -4.129418 6.127634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327546 0.000000 3 H 2.125345 1.081655 0.000000 4 H 2.125345 1.081655 1.804135 0.000000 5 H 1.081655 2.125345 2.521281 3.100284 0.000000 6 H 1.081655 2.125345 3.100284 2.521281 1.804135 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 -0.663773 2 6 0 0.000000 0.000000 0.663773 3 1 0 0.000000 0.902068 1.260640 4 1 0 0.000000 -0.902068 1.260640 5 1 0 0.000000 0.902068 -1.260640 6 1 0 0.000000 -0.902068 -1.260640 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0614057 29.7616710 24.9431407 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 27.4965159170 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 1\alkene\ethene_opt_1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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=2.36D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251114030466E-01 A.U. after 7 cycles NFock= 6 Conv=0.15D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005518 0.000129512 -0.000224324 2 6 0.000005518 -0.000129512 0.000224324 3 1 0.000003141 -0.000002225 0.000003854 4 1 -0.000002949 -0.000002290 0.000003967 5 1 0.000002949 0.000002290 -0.000003967 6 1 -0.000003141 0.000002225 -0.000003854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224324 RMS 0.000086400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268118 RMS 0.000069307 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.53D-06 DEPred=-9.07D-06 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 9.12D-03 DXNew= 8.4853D-01 2.7365D-02 Trust test= 9.41D-01 RLast= 9.12D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.77747 R2 0.03206 0.27687 R3 0.03206 0.01157 0.27687 R4 0.03206 0.00060 0.00064 0.27687 R5 0.03206 0.00064 0.00060 0.01157 0.27687 A1 0.01807 0.01880 -0.02064 -0.00172 0.00170 A2 0.01807 -0.02064 0.01880 0.00170 -0.00172 A3 -0.03614 0.00184 0.00184 0.00002 0.00002 A4 0.01807 -0.00172 0.00170 0.01880 -0.02064 A5 0.01807 0.00170 -0.00172 -0.02064 0.01880 A6 -0.03614 0.00002 0.00002 0.00184 0.00184 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.07747 A2 -0.04817 0.07747 A3 -0.02930 -0.02930 0.05860 A4 -0.00183 0.00303 -0.00120 0.07747 A5 0.00303 -0.00183 -0.00120 -0.04817 0.07747 A6 -0.00120 -0.00120 0.00240 -0.02930 -0.02930 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.05860 D1 0.00000 0.02705 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= 1 1 0 Eigenvalues --- 0.02043 0.04390 0.06130 0.08425 0.08543 Eigenvalues --- 0.11229 0.11804 0.27374 0.27780 0.28203 Eigenvalues --- 0.28725 0.79119 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.22023070D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94819 0.05181 Iteration 1 RMS(Cart)= 0.00008498 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.78D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50870 -0.00027 -0.00017 -0.00019 -0.00036 2.50834 R2 2.04403 0.00000 -0.00003 0.00007 0.00004 2.04407 R3 2.04403 0.00000 -0.00003 0.00007 0.00004 2.04407 R4 2.04403 0.00000 -0.00003 0.00007 0.00004 2.04407 R5 2.04403 0.00000 -0.00003 0.00007 0.00004 2.04407 A1 2.15533 0.00000 -0.00013 0.00016 0.00003 2.15536 A2 2.15533 0.00000 -0.00013 0.00016 0.00003 2.15536 A3 1.97253 0.00001 0.00025 -0.00032 -0.00006 1.97246 A4 2.15533 0.00000 -0.00013 0.00016 0.00003 2.15536 A5 2.15533 0.00000 -0.00013 0.00016 0.00003 2.15536 A6 1.97253 0.00001 0.00025 -0.00032 -0.00006 1.97246 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000156 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-4.760981D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3275 -DE/DX = -0.0003 ! ! R2 R(1,5) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0817 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0817 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.4913 -DE/DX = 0.0 ! ! A2 A(2,1,6) 123.4913 -DE/DX = 0.0 ! ! A3 A(5,1,6) 113.0175 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.4913 -DE/DX = 0.0 ! ! A5 A(1,2,4) 123.4913 -DE/DX = 0.0 ! ! A6 A(3,2,4) 113.0175 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.734115 -3.821448 5.594211 2 6 0 -5.762387 -3.157831 4.444780 3 1 0 -4.873235 -2.849861 3.911357 4 1 0 -6.676962 -2.869072 3.944631 5 1 0 -4.819541 -4.110207 6.094360 6 1 0 -6.623267 -4.129418 6.127634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327546 0.000000 3 H 2.125345 1.081655 0.000000 4 H 2.125345 1.081655 1.804135 0.000000 5 H 1.081655 2.125345 2.521281 3.100284 0.000000 6 H 1.081655 2.125345 3.100284 2.521281 1.804135 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 -0.663773 2 6 0 0.000000 0.000000 0.663773 3 1 0 0.000000 0.902068 1.260640 4 1 0 0.000000 -0.902068 1.260640 5 1 0 0.000000 0.902068 -1.260640 6 1 0 0.000000 -0.902068 -1.260640 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0614057 29.7616710 24.9431407 ********************************************************************** 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 -- -0.98709 -0.75699 -0.58857 -0.53150 -0.44266 Alpha occ. eigenvalues -- -0.39223 Alpha virt. eigenvalues -- 0.04252 0.20069 0.21093 0.23159 0.23859 Alpha virt. eigenvalues -- 0.23911 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B1U)--O (B2U)--O (AG)--O (B3G)--O Eigenvalues -- -0.98709 -0.75699 -0.58857 -0.53150 -0.44266 1 1 C 1S 0.60029 0.44486 0.00000 0.00206 0.00000 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY 0.00000 0.00000 0.56013 0.00000 0.50517 4 1PZ 0.18413 -0.32481 0.00000 0.61368 0.00000 5 2 C 1S 0.60029 -0.44486 0.00000 0.00206 0.00000 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.56013 0.00000 -0.50517 8 1PZ -0.18413 -0.32481 0.00000 -0.61368 0.00000 9 3 H 1S 0.22994 -0.31352 0.30517 -0.24839 -0.34986 10 4 H 1S 0.22994 -0.31352 -0.30517 -0.24839 0.34986 11 5 H 1S 0.22994 0.31352 0.30517 -0.24839 0.34986 12 6 H 1S 0.22994 0.31352 -0.30517 -0.24839 -0.34986 6 7 8 9 10 (B3U)--O (B2G)--V (B2U)--V (B1U)--V (B1U)--V Eigenvalues -- -0.39223 0.04252 0.20069 0.21093 0.23159 1 1 C 1S 0.00000 0.00000 0.00000 0.06028 0.54632 2 1PX 0.70711 0.70711 0.00000 0.00000 0.00000 3 1PY 0.00000 0.00000 0.43158 0.00000 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.59582 0.19875 5 2 C 1S 0.00000 0.00000 0.00000 -0.06028 -0.54632 6 1PX 0.70711 -0.70711 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.43158 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.59582 0.19875 9 3 H 1S 0.00000 0.00000 -0.39607 -0.26586 0.28464 10 4 H 1S 0.00000 0.00000 0.39607 -0.26586 0.28464 11 5 H 1S 0.00000 0.00000 -0.39607 0.26586 -0.28464 12 6 H 1S 0.00000 0.00000 0.39607 0.26586 -0.28464 11 12 (B3G)--V (AG)--V Eigenvalues -- 0.23859 0.23911 1 1 C 1S 0.00000 0.37369 2 1PX 0.00000 0.00000 3 1PY 0.49478 0.00000 4 1PZ 0.00000 -0.29917 5 2 C 1S 0.00000 0.37369 6 1PX 0.00000 0.00000 7 1PY -0.49478 0.00000 8 1PZ 0.00000 0.29917 9 3 H 1S 0.35721 -0.36800 10 4 H 1S -0.35721 -0.36800 11 5 H 1S -0.35721 -0.36800 12 6 H 1S 0.35721 -0.36800 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11652 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.13788 4 1PZ -0.06540 0.00000 0.00000 1.03200 5 2 C 1S 0.32490 0.00000 0.00000 0.51258 1.11652 6 1PX 0.00000 1.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.11709 0.00000 0.00000 8 1PZ -0.51258 0.00000 0.00000 -0.61000 0.06540 9 3 H 1S -0.00391 0.00000 -0.01161 -0.01652 0.55399 10 4 H 1S -0.00391 0.00000 0.01161 -0.01652 0.55399 11 5 H 1S 0.55399 0.00000 0.69535 -0.42386 -0.00391 12 6 H 1S 0.55399 0.00000 -0.69535 -0.42386 -0.00391 6 7 8 9 10 6 1PX 1.00000 7 1PY 0.00000 1.13788 8 1PZ 0.00000 0.00000 1.03200 9 3 H 1S 0.00000 0.69535 0.42386 0.85680 10 4 H 1S 0.00000 -0.69535 0.42386 -0.00532 0.85680 11 5 H 1S 0.00000 -0.01161 0.01652 -0.02600 0.09110 12 6 H 1S 0.00000 0.01161 0.01652 0.09110 -0.02600 11 12 11 5 H 1S 0.85680 12 6 H 1S -0.00532 0.85680 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11652 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.13788 4 1PZ 0.00000 0.00000 0.00000 1.03200 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11652 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 1.13788 8 1PZ 0.00000 0.00000 1.03200 9 3 H 1S 0.00000 0.00000 0.00000 0.85680 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85680 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85680 12 6 H 1S 0.00000 0.85680 Gross orbital populations: 1 1 1 C 1S 1.11652 2 1PX 1.00000 3 1PY 1.13788 4 1PZ 1.03200 5 2 C 1S 1.11652 6 1PX 1.00000 7 1PY 1.13788 8 1PZ 1.03200 9 3 H 1S 0.85680 10 4 H 1S 0.85680 11 5 H 1S 0.85680 12 6 H 1S 0.85680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286399 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286399 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856800 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856800 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856800 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856800 Mulliken charges: 1 1 C -0.286399 2 C -0.286399 3 H 0.143200 4 H 0.143200 5 H 0.143200 6 H 0.143200 Sum of Mulliken charges = 0.00000 Mulliken 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= 2.749651591697D+01 E-N=-4.055957556154D+01 KE=-6.985149693536D+00 Symmetry AG KE=-2.829665885369D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE=-8.750099153099D-01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-1.490946029062D+00 Symmetry B2U KE=-1.096003770484D+00 Symmetry B3U KE=-6.935240933119D-01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.987092 -0.958160 2 (B1U)--O -0.756987 -0.745473 3 (B2U)--O -0.588570 -0.548002 4 (AG)--O -0.531495 -0.456673 5 (B3G)--O -0.442662 -0.437505 6 (B3U)--O -0.392235 -0.346762 7 (B2G)--V 0.042522 -0.210586 8 (B2U)--V 0.200693 -0.204034 9 (B1U)--V 0.210930 -0.126955 10 (B1U)--V 0.231586 -0.191096 11 (B3G)--V 0.238591 -0.160114 12 (AG)--V 0.239109 -0.189471 Total kinetic energy from orbitals=-6.985149693536D+00 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RPM6|ZDO|C2H4|JD2615|20-Mar-2018|0 ||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop= full gfprint||Title Card Required||0,1|C,-5.7341154966,-3.8214484204,5 .5942107051|C,-5.7623873934,-3.1578307071,4.4447803037|H,-4.8732354444 ,-2.8498614296,3.9113568561|H,-6.6769615548,-2.8690720551,3.944630943| H,-4.8195413352,-4.1102070724,6.0943600658|H,-6.6232674456,-4.12941769 79,6.1276341527||Version=EM64W-G09RevD.01|State=1-AG|HF=0.0251114|RMSD =1.531e-009|RMSF=8.640e-005|Dipole=0.,0.,0.|PG=D02H [C2"(C1.C1),SG(H4) ]||@ WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 17:40:26 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 1\alkene\ethene_opt_1_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.7341154966,-3.8214484204,5.5942107051 C,0,-5.7623873934,-3.1578307071,4.4447803037 H,0,-4.8732354444,-2.8498614296,3.9113568561 H,0,-6.6769615548,-2.8690720551,3.944630943 H,0,-4.8195413352,-4.1102070724,6.0943600658 H,0,-6.6232674456,-4.1294176979,6.1276341527 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3275 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0817 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0817 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0817 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 123.4913 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 123.4913 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 113.0175 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.4913 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 123.4913 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 113.0175 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 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 -5.734115 -3.821448 5.594211 2 6 0 -5.762387 -3.157831 4.444780 3 1 0 -4.873235 -2.849861 3.911357 4 1 0 -6.676962 -2.869072 3.944631 5 1 0 -4.819541 -4.110207 6.094360 6 1 0 -6.623267 -4.129418 6.127634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327546 0.000000 3 H 2.125345 1.081655 0.000000 4 H 2.125345 1.081655 1.804135 0.000000 5 H 1.081655 2.125345 2.521281 3.100284 0.000000 6 H 1.081655 2.125345 3.100284 2.521281 1.804135 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 -0.663773 2 6 0 0.000000 0.000000 0.663773 3 1 0 0.000000 0.902068 1.260640 4 1 0 0.000000 -0.902068 1.260640 5 1 0 0.000000 0.902068 -1.260640 6 1 0 0.000000 -0.902068 -1.260640 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0614057 29.7616710 24.9431407 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 0.000000000000 -1.254349054504 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 1.254349054504 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 1.704660789267 2.382265171336 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 -1.704660789267 2.382265171336 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 1.704660789267 -2.382265171336 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 -1.704660789267 -2.382265171336 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 27.4965159170 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 1\alkene\ethene_opt_1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) = 0.251114030465E-01 A.U. after 2 cycles NFock= 1 Conv=0.47D-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=2.89D+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=8.34D-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=2.01D-04 NDo= 9 LinEq1: Iter= 5 NonCon= 7 RMS=5.18D-06 Max=2.24D-05 NDo= 9 LinEq1: Iter= 6 NonCon= 4 RMS=1.86D-07 Max=9.52D-07 NDo= 9 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.71D-09 NDo= 9 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 14.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (B1U) (B3G) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.98709 -0.75699 -0.58857 -0.53150 -0.44266 Alpha occ. eigenvalues -- -0.39223 Alpha virt. eigenvalues -- 0.04252 0.20069 0.21093 0.23159 0.23859 Alpha virt. eigenvalues -- 0.23911 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B1U)--O (B2U)--O (AG)--O (B3G)--O Eigenvalues -- -0.98709 -0.75699 -0.58857 -0.53150 -0.44266 1 1 C 1S 0.60029 0.44486 0.00000 0.00206 0.00000 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY 0.00000 0.00000 0.56013 0.00000 0.50517 4 1PZ 0.18413 -0.32481 0.00000 0.61368 0.00000 5 2 C 1S 0.60029 -0.44486 0.00000 0.00206 0.00000 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.56013 0.00000 -0.50517 8 1PZ -0.18413 -0.32481 0.00000 -0.61368 0.00000 9 3 H 1S 0.22994 -0.31352 0.30517 -0.24839 -0.34986 10 4 H 1S 0.22994 -0.31352 -0.30517 -0.24839 0.34986 11 5 H 1S 0.22994 0.31352 0.30517 -0.24839 0.34986 12 6 H 1S 0.22994 0.31352 -0.30517 -0.24839 -0.34986 6 7 8 9 10 (B3U)--O (B2G)--V (B2U)--V (B1U)--V (B1U)--V Eigenvalues -- -0.39223 0.04252 0.20069 0.21093 0.23159 1 1 C 1S 0.00000 0.00000 0.00000 0.06028 0.54632 2 1PX 0.70711 0.70711 0.00000 0.00000 0.00000 3 1PY 0.00000 0.00000 0.43158 0.00000 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.59582 0.19875 5 2 C 1S 0.00000 0.00000 0.00000 -0.06028 -0.54632 6 1PX 0.70711 -0.70711 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.43158 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.59582 0.19875 9 3 H 1S 0.00000 0.00000 -0.39607 -0.26586 0.28464 10 4 H 1S 0.00000 0.00000 0.39607 -0.26586 0.28464 11 5 H 1S 0.00000 0.00000 -0.39607 0.26586 -0.28464 12 6 H 1S 0.00000 0.00000 0.39607 0.26586 -0.28464 11 12 (B3G)--V (AG)--V Eigenvalues -- 0.23859 0.23911 1 1 C 1S 0.00000 0.37369 2 1PX 0.00000 0.00000 3 1PY 0.49478 0.00000 4 1PZ 0.00000 -0.29917 5 2 C 1S 0.00000 0.37369 6 1PX 0.00000 0.00000 7 1PY -0.49478 0.00000 8 1PZ 0.00000 0.29917 9 3 H 1S 0.35721 -0.36800 10 4 H 1S -0.35721 -0.36800 11 5 H 1S -0.35721 -0.36800 12 6 H 1S 0.35721 -0.36800 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11652 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.13788 4 1PZ -0.06540 0.00000 0.00000 1.03200 5 2 C 1S 0.32490 0.00000 0.00000 0.51258 1.11652 6 1PX 0.00000 1.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.11709 0.00000 0.00000 8 1PZ -0.51258 0.00000 0.00000 -0.61000 0.06540 9 3 H 1S -0.00391 0.00000 -0.01161 -0.01652 0.55399 10 4 H 1S -0.00391 0.00000 0.01161 -0.01652 0.55399 11 5 H 1S 0.55399 0.00000 0.69535 -0.42386 -0.00391 12 6 H 1S 0.55399 0.00000 -0.69535 -0.42386 -0.00391 6 7 8 9 10 6 1PX 1.00000 7 1PY 0.00000 1.13788 8 1PZ 0.00000 0.00000 1.03200 9 3 H 1S 0.00000 0.69535 0.42386 0.85680 10 4 H 1S 0.00000 -0.69535 0.42386 -0.00532 0.85680 11 5 H 1S 0.00000 -0.01161 0.01652 -0.02600 0.09110 12 6 H 1S 0.00000 0.01161 0.01652 0.09110 -0.02600 11 12 11 5 H 1S 0.85680 12 6 H 1S -0.00532 0.85680 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11652 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.13788 4 1PZ 0.00000 0.00000 0.00000 1.03200 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11652 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 1.13788 8 1PZ 0.00000 0.00000 1.03200 9 3 H 1S 0.00000 0.00000 0.00000 0.85680 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85680 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85680 12 6 H 1S 0.00000 0.85680 Gross orbital populations: 1 1 1 C 1S 1.11652 2 1PX 1.00000 3 1PY 1.13788 4 1PZ 1.03200 5 2 C 1S 1.11652 6 1PX 1.00000 7 1PY 1.13788 8 1PZ 1.03200 9 3 H 1S 0.85680 10 4 H 1S 0.85680 11 5 H 1S 0.85680 12 6 H 1S 0.85680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286399 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286399 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856800 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856800 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856800 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856800 Mulliken charges: 1 1 C -0.286399 2 C -0.286399 3 H 0.143200 4 H 0.143200 5 H 0.143200 6 H 0.143200 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 -0.339231 2 C -0.339231 3 H 0.169616 4 H 0.169616 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 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= 2.749651591697D+01 E-N=-4.055957556234D+01 KE=-6.985149693343D+00 Symmetry AG KE=-2.829665885321D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE=-3.306387194609D-17 Symmetry B3G KE=-8.750099151912D-01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-1.490946029039D+00 Symmetry B2U KE=-1.096003770481D+00 Symmetry B3U KE=-6.935240933119D-01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.987092 -0.958160 2 (B1U)--O -0.756987 -0.745473 3 (B2U)--O -0.588570 -0.548002 4 (AG)--O -0.531495 -0.456673 5 (B3G)--O -0.442662 -0.437505 6 (B3U)--O -0.392235 -0.346762 7 (B2G)--V 0.042522 -0.210586 8 (B2U)--V 0.200693 -0.204034 9 (B1U)--V 0.210930 -0.126955 10 (B1U)--V 0.231586 -0.191096 11 (B3G)--V 0.238591 -0.160114 12 (AG)--V 0.239109 -0.189471 Total kinetic energy from orbitals=-6.985149693343D+00 Exact polarizability: 3.424 0.000 11.796 0.000 0.000 28.988 Approx polarizability: 2.129 0.000 7.619 0.000 0.000 20.777 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.7362 -0.0004 -0.0001 -0.0001 15.6501 17.4494 Low frequencies --- 837.6255 868.8675 1048.7499 Diagonal vibrational polarizability: 3.3583611 1.2560682 0.8707470 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 -- 837.6255 868.8675 1048.7498 Red. masses -- 1.0540 1.0078 1.5401 Frc consts -- 0.4357 0.4483 0.9980 IR Inten -- 22.5164 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 -- 1067.7760 1131.3382 1323.7023 Red. masses -- 1.1607 1.5962 1.0103 Frc consts -- 0.7797 1.2037 1.0430 IR Inten -- 142.2835 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 -- 1333.6680 1776.8450 2709.0688 Red. masses -- 1.1038 7.6157 1.0829 Frc consts -- 1.1567 14.1664 4.6825 IR Inten -- 26.2406 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 -- 2742.9680 2783.7249 2788.6567 Red. masses -- 1.1050 1.0563 1.0551 Frc consts -- 4.8984 4.8228 4.8343 IR Inten -- 109.7156 0.0000 136.8943 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 -- 11.71443 60.63978 72.35421 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) 7.39377 1.42833 1.19708 Rotational constants (GHZ): 154.06141 29.76167 24.94314 Zero-point vibrational energy 122096.8 (Joules/Mol) 29.18183 (Kcal/Mol) Vibrational temperatures: 1205.15 1250.10 1508.92 1536.29 1627.74 (Kelvin) 1904.51 1918.85 2556.48 3897.74 3946.51 4005.15 4012.25 Zero-point correction= 0.046504 (Hartree/Particle) Thermal correction to Energy= 0.049568 Thermal correction to Enthalpy= 0.050512 Thermal correction to Gibbs Free Energy= 0.025642 Sum of electronic and zero-point Energies= 0.071616 Sum of electronic and thermal Energies= 0.074679 Sum of electronic and thermal Enthalpies= 0.075624 Sum of electronic and thermal Free Energies= 0.050753 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.104 8.285 52.345 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 15.826 Vibrational 29.327 2.324 0.592 Q Log10(Q) Ln(Q) Total Bot 0.160590D-11 -11.794281 -27.157335 Total V=0 0.394573D+10 9.596127 22.095899 Vib (Bot) 0.429083D-21 -21.367459 -49.200392 Vib (V=0) 0.105426D+01 0.022949 0.052843 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.641590D+03 2.807258 6.463950 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005518 0.000129512 -0.000224324 2 6 0.000005518 -0.000129512 0.000224324 3 1 0.000003141 -0.000002225 0.000003854 4 1 -0.000002949 -0.000002290 0.000003967 5 1 0.000002949 0.000002290 -0.000003967 6 1 -0.000003141 0.000002225 -0.000003854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224324 RMS 0.000086400 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000268118 RMS 0.000069307 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 0.78702 R2 0.03150 0.27151 R3 0.03150 0.01307 0.27151 R4 0.03150 0.00098 0.00117 0.27151 R5 0.03150 0.00117 0.00098 0.01307 0.27151 A1 0.01656 0.01854 -0.02069 -0.00143 0.00207 A2 0.01656 -0.02069 0.01854 0.00207 -0.00143 A3 -0.03311 0.00215 0.00215 -0.00064 -0.00064 A4 0.01656 -0.00143 0.00207 0.01854 -0.02069 A5 0.01656 0.00207 -0.00143 -0.02069 0.01854 A6 -0.03311 -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 0.07325 A2 -0.04353 0.07325 A3 -0.02972 -0.02972 0.05945 A4 -0.00204 0.00342 -0.00138 0.07325 A5 0.00342 -0.00204 -0.00138 -0.04353 0.07325 A6 -0.00138 -0.00138 0.00276 -0.02972 -0.02972 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.05945 D1 0.00000 0.02420 D2 0.00000 0.00523 0.03228 D3 0.00000 0.00523 -0.02182 0.03228 D4 0.00000 -0.01374 0.00523 0.00523 0.02420 ITU= 0 Eigenvalues --- 0.02092 0.03795 0.05409 0.08491 0.08828 Eigenvalues --- 0.10308 0.10996 0.26648 0.27092 0.27941 Eigenvalues --- 0.28255 0.79937 Angle between quadratic step and forces= 19.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.65D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50870 -0.00027 0.00000 -0.00035 -0.00035 2.50835 R2 2.04403 0.00000 0.00000 0.00004 0.00004 2.04407 R3 2.04403 0.00000 0.00000 0.00004 0.00004 2.04407 R4 2.04403 0.00000 0.00000 0.00004 0.00004 2.04407 R5 2.04403 0.00000 0.00000 0.00004 0.00004 2.04407 A1 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 1.97253 0.00001 0.00000 -0.00005 -0.00005 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 1.97253 0.00001 0.00000 -0.00005 -0.00005 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 0.000268 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000153 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-4.678966D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3275 -DE/DX = -0.0003 ! ! R2 R(1,5) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0817 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0817 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.4913 -DE/DX = 0.0 ! ! A2 A(2,1,6) 123.4913 -DE/DX = 0.0 ! ! A3 A(5,1,6) 113.0175 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.4913 -DE/DX = 0.0 ! ! A5 A(1,2,4) 123.4913 -DE/DX = 0.0 ! ! A6 A(3,2,4) 113.0175 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RPM6|ZDO|C2H4|JD2615|20-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-5.7341154966,-3.8214484204,5.5942107051|C,-5.76 23873934,-3.1578307071,4.4447803037|H,-4.8732354444,-2.8498614296,3.91 13568561|H,-6.6769615548,-2.8690720551,3.944630943|H,-4.8195413352,-4. 1102070724,6.0943600658|H,-6.6232674456,-4.1294176979,6.1276341527||Ve rsion=EM64W-G09RevD.01|State=1-AG|HF=0.0251114|RMSD=4.738e-011|RMSF=8. 640e-005|ZeroPoint=0.0465042|Thermal=0.049568|Dipole=0.,0.,0.|DipoleDe riv=-0.3360064,-0.000098,0.0001697,-0.000098,-0.3478606,-0.0121535,0.0 001697,-0.0121535,-0.3338266,-0.3360064,-0.000098,0.0001697,-0.000098, -0.3478606,-0.0121535,0.0001697,-0.0121535,-0.3338266,0.1650326,0.0524 019,-0.0907636,0.017397,0.1746729,0.0047905,-0.0301328,0.0047905,0.169 1411,0.1709742,-0.0523039,0.0905938,-0.017299,0.1731875,0.0073633,0.02 9963,0.0073633,0.1646849,0.1709742,-0.0523039,0.0905938,-0.017299,0.17 31875,0.0073633,0.029963,0.0073633,0.1646849,0.1650326,0.0524019,-0.09 07636,0.017397,0.1746729,0.0047905,-0.0301328,0.0047905,0.1691411|Pola r=11.8040408,-0.1830185,9.8129952,0.3170003,-11.0661072,22.5912754|Hyp erPolar=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|PG=D02H [C2"(C1.C1),SG(H4)]|NIma g=0||0.41499202,-0.00509093,0.32184540,0.00881784,-0.32962253,0.702467 87,-0.07176918,0.00609027,-0.01054876,0.41499202,0.00609027,-0.2036405 2,0.25385722,-0.00509093,0.32184540,-0.01054876,0.25385722,-0.49677510 ,0.00881784,-0.32962253,0.70246787,-0.00121349,-0.00608653,0.01054228, -0.16584801,-0.04450369,0.07708338,0.19087713,-0.01421225,-0.00409657, 0.01780941,-0.04294791,-0.05614332,0.02204345,0.05419327,0.04893250,0. 02461657,0.01780941,-0.02466149,0.07438866,0.02204345,-0.08159738,-0.0 9386639,-0.04485556,0.10072822,-0.00300186,0.00676723,-0.01172130,-0.1 7315953,0.04282365,-0.07417344,-0.02485760,0.00299591,-0.00518911,0.19 998318,0.01489295,-0.00364948,0.01703502,0.04126787,-0.05431546,0.0188 7748,-0.00365832,0.00803640,0.00104520,-0.05262997,0.04665602,-0.02579 559,0.01703502,-0.02332020,-0.07147872,0.01887748,-0.07611371,0.006336 46,0.00104520,0.00682949,0.09115863,-0.04091255,0.09389865,-0.17315953 ,0.04282365,-0.07417344,-0.00300186,0.00676723,-0.01172130,0.00129080, -0.00002287,0.00003961,-0.00025496,0.00006603,-0.00011437,0.19998318,0 .04126787,-0.05431546,0.01887748,0.01489295,-0.00364948,0.01703502,0.0 0006143,-0.00344523,-0.00168963,0.00006603,0.00671773,0.00564445,-0.05 262997,0.04665602,-0.07147872,0.01887748,-0.07611371,-0.02579559,0.017 03502,-0.02332020,-0.00010640,-0.00168963,-0.00149417,-0.00011437,0.00 564445,0.00019996,0.09115863,-0.04091255,0.09389865,-0.16584801,-0.044 50369,0.07708338,-0.00121349,-0.00608653,0.01054228,-0.00024880,-0.000 00615,0.00001065,0.00129080,0.00006143,-0.00010640,-0.02485760,-0.0036 5832,0.00633646,0.19087713,-0.04294791,-0.05614332,0.02204345,-0.01421 225,-0.00409657,0.01780941,-0.00000615,0.00671619,0.00564711,-0.000022 87,-0.00344523,-0.00168963,0.00299591,0.00803640,0.00104520,0.05419327 ,0.04893250,0.07438866,0.02204345,-0.08159738,0.02461657,0.01780941,-0 .02466149,0.00001065,0.00564711,0.00019535,0.00003961,-0.00168963,-0.0 0149417,-0.00518911,0.00104520,0.00682949,-0.09386639,-0.04485556,0.10 072822||0.00000552,-0.00012951,0.00022432,-0.00000552,0.00012951,-0.00 022432,-0.00000314,0.00000223,-0.00000385,0.00000295,0.00000229,-0.000 00397,-0.00000295,-0.00000229,0.00000397,0.00000314,-0.00000223,0.0000 0385|||@ IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 17:40:30 2018.