Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8612. 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 26-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 1\ethene_opt_wjb115_ jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,24=100,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.62229 0.13932 0. H -4.52434 -0.45757 0. H -2.72021 -0.45753 0. C -3.62229 1.46686 0. H -2.72024 2.06375 0. H -4.52437 2.06371 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.622291 0.139319 0.000000 2 1 0 -4.524341 -0.457573 0.000000 3 1 0 -2.720209 -0.457533 0.000000 4 6 0 -3.622291 1.466863 0.000000 5 1 0 -2.720241 2.063755 0.000000 6 1 0 -4.524373 2.063715 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081653 0.000000 3 H 1.081658 1.804132 0.000000 4 C 1.327544 2.125358 2.125336 0.000000 5 H 2.125358 3.100302 2.521288 1.081653 0.000000 6 H 2.125336 2.521288 3.100274 1.081658 1.804132 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663772 0.000000 2 1 0 -0.902050 1.260664 0.000000 3 1 0 0.902082 1.260624 0.000000 4 6 0 0.000000 -0.663772 0.000000 5 1 0 0.902050 -1.260664 0.000000 6 1 0 -0.902082 -1.260624 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0619652 29.7616594 24.9431473 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.000000000000 1.254347294678 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.000000000000 1.254347294678 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.000000000000 1.254347294678 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.000000000000 1.254347294678 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -1.704627458169 2.382309705588 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -1.704627458169 2.382309705588 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H2 Shell 7 P 1 bf 18 - 20 -1.704627458169 2.382309705588 0.000000000000 0.1100000000D+01 0.1000000000D+01 Atom H3 Shell 8 S 3 bf 21 - 21 1.704687929406 2.382234116543 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 9 S 1 bf 22 - 22 1.704687929406 2.382234116543 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 10 P 1 bf 23 - 25 1.704687929406 2.382234116543 0.000000000000 0.1100000000D+01 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 26 - 26 0.000000000000 -1.254347294678 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 12 SP 3 bf 27 - 30 0.000000000000 -1.254347294678 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 13 SP 1 bf 31 - 34 0.000000000000 -1.254347294678 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 35 - 40 0.000000000000 -1.254347294678 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 41 - 41 1.704627458169 -2.382309705588 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 42 - 42 1.704627458169 -2.382309705588 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 17 P 1 bf 43 - 45 1.704627458169 -2.382309705588 0.000000000000 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 18 S 3 bf 46 - 46 -1.704687929406 -2.382234116543 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 19 S 1 bf 47 - 47 -1.704687929406 -2.382234116543 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 20 P 1 bf 48 - 50 -1.704687929406 -2.382234116543 0.000000000000 0.1100000000D+01 0.1000000000D+01 There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of BG symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of BU symmetry. There are 19 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of BG symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of BU symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.4149670117 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 6.95D-03 NBF= 19 6 6 19 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 19 6 6 19 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AU) (BG) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=1715438. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -78.5931418309 A.U. after 9 cycles NFock= 9 Conv=0.79D-09 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AU) (BG) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18408 -10.18317 -0.75544 -0.58178 -0.45979 Alpha occ. eigenvalues -- -0.42369 -0.34891 -0.26807 Alpha virt. eigenvalues -- 0.01714 0.12774 0.14022 0.15737 0.24596 Alpha virt. eigenvalues -- 0.33736 0.47359 0.54794 0.55235 0.63723 Alpha virt. eigenvalues -- 0.66110 0.69757 0.83290 0.84736 0.92158 Alpha virt. eigenvalues -- 0.93009 1.10213 1.14980 1.38465 1.38969 Alpha virt. eigenvalues -- 1.53474 1.83713 1.90938 1.94509 2.03548 Alpha virt. eigenvalues -- 2.09600 2.11765 2.19777 2.38383 2.43478 Alpha virt. eigenvalues -- 2.50613 2.65789 2.66731 2.66941 2.78431 Alpha virt. eigenvalues -- 3.08986 3.16818 3.35259 3.44496 3.82099 Alpha virt. eigenvalues -- 4.18423 4.49768 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (BU)--O Eigenvalues -- -10.18408 -10.18317 -0.75544 -0.58178 -0.45979 1 1 C 1S 0.70178 0.70215 -0.16135 -0.12302 0.00000 2 2S 0.03436 0.03510 0.31263 0.24887 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.32933 4 2PY 0.00035 -0.00026 -0.10342 0.17052 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00599 -0.01236 0.22715 0.22307 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.11617 8 3PY -0.00072 0.00212 -0.00628 0.06084 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00679 -0.00633 -0.01005 0.00343 0.00000 11 4YY -0.00661 -0.00605 0.00538 -0.01275 0.00000 12 4ZZ -0.00701 -0.00682 -0.01671 -0.01104 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00289 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00033 -0.00028 0.08708 0.14889 -0.15583 17 2S 0.00154 0.00141 0.02206 0.07320 -0.11968 18 3PX -0.00010 -0.00023 0.00749 0.00993 -0.00287 19 3PY -0.00001 0.00008 -0.00634 -0.00406 0.00627 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00033 -0.00028 0.08708 0.14889 0.15583 22 2S 0.00154 0.00141 0.02206 0.07320 0.11969 23 3PX 0.00010 0.00023 -0.00749 -0.00993 -0.00287 24 3PY -0.00001 0.00008 -0.00634 -0.00406 -0.00627 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 C 1S 0.70178 -0.70215 -0.16135 0.12302 0.00000 27 2S 0.03436 -0.03510 0.31263 -0.24887 0.00000 28 2PX 0.00000 0.00000 0.00000 0.00000 0.32933 29 2PY -0.00035 -0.00026 0.10342 0.17052 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S -0.00599 0.01236 0.22715 -0.22307 0.00000 32 3PX 0.00000 0.00000 0.00000 0.00000 0.11617 33 3PY 0.00072 0.00212 0.00628 0.06084 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XX -0.00679 0.00633 -0.01005 -0.00343 0.00000 36 4YY -0.00661 0.00605 0.00538 0.01275 0.00000 37 4ZZ -0.00701 0.00682 -0.01671 0.01104 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 -0.00289 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00033 0.00028 0.08708 -0.14889 0.15583 42 2S 0.00154 -0.00141 0.02206 -0.07320 0.11968 43 3PX 0.00010 -0.00023 -0.00749 0.00993 -0.00287 44 3PY 0.00001 0.00008 0.00634 -0.00406 0.00627 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00033 0.00028 0.08708 -0.14889 -0.15583 47 2S 0.00154 -0.00141 0.02206 -0.07320 -0.11969 48 3PX -0.00010 0.00023 0.00749 -0.00993 -0.00287 49 3PY 0.00001 0.00008 0.00634 -0.00406 -0.00627 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (AG)--O (AG)--O (AU)--O (BG)--V (AG)--V Eigenvalues -- -0.42369 -0.34891 -0.26807 0.01714 0.12774 1 1 C 1S 0.01517 0.00000 0.00000 0.00000 -0.08095 2 2S -0.03255 0.00000 0.00000 0.00000 0.12612 3 2PX -0.00001 0.30752 0.00000 0.00000 0.00001 4 2PY 0.41251 0.00002 0.00000 0.00000 0.18378 5 2PZ 0.00000 0.00000 0.40108 0.41768 0.00000 6 3S -0.01237 0.00000 0.00000 0.00000 1.41467 7 3PX 0.00000 0.10573 0.00000 0.00000 0.00003 8 3PY 0.13233 0.00001 0.00000 0.00000 0.61632 9 3PZ 0.00000 0.00000 0.28094 0.62180 0.00000 10 4XX 0.01786 0.00000 0.00000 0.00000 -0.01452 11 4YY -0.00639 0.00000 0.00000 0.00000 0.00261 12 4ZZ 0.00063 0.00000 0.00000 0.00000 -0.00364 13 4XY 0.00000 0.02817 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01725 0.02337 0.00000 16 2 H 1S 0.12631 -0.19829 0.00000 0.00000 -0.03331 17 2S 0.11024 -0.20755 0.00000 0.00000 -1.00302 18 3PX 0.00550 -0.00229 0.00000 0.00000 0.00640 19 3PY 0.00417 0.00454 0.00000 0.00000 0.00435 20 3PZ 0.00000 0.00000 0.00972 0.01606 0.00000 21 3 H 1S 0.12628 0.19831 0.00000 0.00000 -0.03331 22 2S 0.11022 0.20756 0.00000 0.00000 -1.00303 23 3PX -0.00550 -0.00229 0.00000 0.00000 -0.00640 24 3PY 0.00417 -0.00454 0.00000 0.00000 0.00435 25 3PZ 0.00000 0.00000 0.00972 0.01606 0.00000 26 4 C 1S 0.01517 0.00000 0.00000 0.00000 -0.08095 27 2S -0.03255 0.00000 0.00000 0.00000 0.12612 28 2PX 0.00001 -0.30752 0.00000 0.00000 -0.00001 29 2PY -0.41251 -0.00002 0.00000 0.00000 -0.18378 30 2PZ 0.00000 0.00000 0.40108 -0.41768 0.00000 31 3S -0.01237 0.00000 0.00000 0.00000 1.41467 32 3PX 0.00000 -0.10573 0.00000 0.00000 -0.00003 33 3PY -0.13233 -0.00001 0.00000 0.00000 -0.61632 34 3PZ 0.00000 0.00000 0.28094 -0.62180 0.00000 35 4XX 0.01786 0.00000 0.00000 0.00000 -0.01452 36 4YY -0.00639 0.00000 0.00000 0.00000 0.00261 37 4ZZ 0.00063 0.00000 0.00000 0.00000 -0.00364 38 4XY 0.00000 0.02817 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.01725 0.02337 0.00000 41 5 H 1S 0.12631 -0.19829 0.00000 0.00000 -0.03331 42 2S 0.11024 -0.20755 0.00000 0.00000 -1.00302 43 3PX -0.00550 0.00229 0.00000 0.00000 -0.00640 44 3PY -0.00417 -0.00454 0.00000 0.00000 -0.00435 45 3PZ 0.00000 0.00000 0.00972 -0.01606 0.00000 46 6 H 1S 0.12628 0.19831 0.00000 0.00000 -0.03331 47 2S 0.11022 0.20756 0.00000 0.00000 -1.00303 48 3PX 0.00550 0.00229 0.00000 0.00000 0.00640 49 3PY -0.00417 0.00454 0.00000 0.00000 -0.00435 50 3PZ 0.00000 0.00000 0.00972 -0.01606 0.00000 11 12 13 14 15 (BU)--V (BU)--V (AG)--V (BU)--V (AG)--V Eigenvalues -- 0.14022 0.15737 0.24596 0.33736 0.47359 1 1 C 1S 0.00001 -0.11487 0.00000 -0.07083 0.02163 2 2S -0.00002 0.16320 0.00000 0.03501 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0.53567 42 2S 0.34988 43 3PX 0.00619 44 3PY 0.00394 45 3PZ 0.00269 46 6 H 1S 0.53567 47 2S 0.34988 48 3PX 0.00619 49 3PY 0.00394 50 3PZ 0.00269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.810001 0.388020 0.388019 0.684836 -0.033801 -0.033804 2 H 0.388020 0.598170 -0.050000 -0.033801 0.005333 -0.009358 3 H 0.388019 -0.050000 0.598175 -0.033804 -0.009358 0.005333 4 C 0.684836 -0.033801 -0.033804 4.810001 0.388020 0.388019 5 H -0.033801 0.005333 -0.009358 0.388020 0.598170 -0.050000 6 H -0.033804 -0.009358 0.005333 0.388019 -0.050000 0.598175 Mulliken charges: 1 1 C -0.203271 2 H 0.101637 3 H 0.101634 4 C -0.203271 5 H 0.101637 6 H 0.101634 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Electronic spatial extent (au): = 82.2326 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.3189 YY= -11.7781 ZZ= -14.9462 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6955 YY= 1.2363 ZZ= -1.9318 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.1713 YYYY= -66.5776 ZZZZ= -15.4035 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0005 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.3911 XXZZ= -7.4536 YYZZ= -14.6655 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.341496701168D+01 E-N=-2.482501404436D+02 KE= 7.781032454474D+01 Symmetry AG KE= 3.950415398374D+01 Symmetry BG KE= 8.898201869784D-32 Symmetry AU KE= 2.087798598685D+00 Symmetry BU KE= 3.621837196232D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -10.184083 15.872550 2 (BU)--O -10.183169 15.887123 3 (AG)--O -0.755444 1.552054 4 (BU)--O -0.581780 1.278910 5 (BU)--O -0.459792 0.943154 6 (AG)--O -0.423694 1.279162 7 (AG)--O -0.348908 1.048311 8 (AU)--O -0.268069 1.043899 9 (BG)--V 0.017138 1.232973 10 (AG)--V 0.127737 0.894660 11 (BU)--V 0.140222 0.908566 12 (BU)--V 0.157373 1.130193 13 (AG)--V 0.245957 0.969217 14 (BU)--V 0.337359 1.107453 15 (AG)--V 0.473587 1.437333 16 (AU)--V 0.547945 1.984409 17 (BU)--V 0.552355 1.532500 18 (BG)--V 0.637229 2.264188 19 (AG)--V 0.661100 1.518716 20 (BU)--V 0.697565 2.528684 21 (BU)--V 0.832897 2.300555 22 (AG)--V 0.847357 2.723937 23 (BU)--V 0.921579 2.662695 24 (AG)--V 0.930087 2.477729 25 (BU)--V 1.102134 2.350926 26 (AG)--V 1.149798 2.081456 27 (AU)--V 1.384647 2.506498 28 (BG)--V 1.389688 2.403375 29 (AU)--V 1.534736 2.513667 30 (AG)--V 1.837125 2.968123 31 (BU)--V 1.909381 3.130623 32 (AG)--V 1.945085 3.089768 33 (BU)--V 2.035484 3.157093 34 (AG)--V 2.096000 3.038481 35 (BG)--V 2.117649 3.081943 36 (BU)--V 2.197766 3.031193 37 (AU)--V 2.383834 3.273783 38 (BG)--V 2.434776 3.336501 39 (BU)--V 2.506133 4.108034 40 (BG)--V 2.657895 3.724047 41 (AG)--V 2.667308 3.901660 42 (AU)--V 2.669412 3.650238 43 (AG)--V 2.784308 3.810602 44 (BU)--V 3.089863 4.621685 45 (AG)--V 3.168179 4.692808 46 (BU)--V 3.352593 5.099297 47 (BU)--V 3.444958 5.409632 48 (AG)--V 3.820988 5.478502 49 (AG)--V 4.184230 10.000472 50 (BU)--V 4.497680 9.556408 Total kinetic energy from orbitals= 7.781032454474D+01 1|1| IMPERIAL COLLEGE-CHWS-277|SP|RB3LYP|6-31G(d,p)|C2H4|WJB115|26-Jan -2018|0||# b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0,-3.62229099,0.13931888, 0.|H,0,-4.52434099,-0.45757312,0.|H,0,-2.72020899,-0.45753312,0.|C,0,- 3.62229099,1.46686288,0.|H,0,-2.72024099,2.06375488,0.|H,0,-4.52437299 ,2.06371488,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=-78.5931418|RMS D=7.940e-010|Dipole=0.,0.,0.|Quadrupole=0.5170927,0.9191335,-1.4362262 ,0.0000616,0.,0.|PG=C02H [SGH(C2H4)]||@ DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 18:03:34 2018.