Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3452. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 1\butadiene_opt_jmol _wjb115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=full gf print ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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 -1.33127 -0.10836 0. H -1.8851 0.81964 0. H -1.96651 -0.98224 0. C 0.00223 -0.17772 0. H 0.50614 -1.14965 0. C 0.91172 0.97506 0. H 1.97423 0.71117 0. C 0.53394 2.25581 0. H 1.236 3.07697 0. H -0.49746 2.57847 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331269 -0.108359 0.000000 2 1 0 -1.885104 0.819635 0.000000 3 1 0 -1.966506 -0.982239 0.000000 4 6 0 0.002233 -0.177720 0.000000 5 1 0 0.506136 -1.149655 0.000000 6 6 0 0.911717 0.975057 0.000000 7 1 0 1.974225 0.711166 0.000000 8 6 0 0.533937 2.255806 0.000000 9 1 0 1.235997 3.076970 0.000000 10 1 0 -0.497464 2.578470 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080697 0.000000 3 H 1.080366 1.803712 0.000000 4 C 1.335305 2.134657 2.126778 0.000000 5 H 2.111955 3.097763 2.478303 1.094795 0.000000 6 C 2.490940 2.801136 3.480686 1.468352 2.163076 7 H 3.405571 3.860853 4.289170 2.163070 2.370219 8 C 3.011358 2.813245 4.091107 2.490935 3.405575 9 H 4.091109 3.851860 5.170415 3.480686 4.289178 10 H 2.813233 2.240322 3.851848 2.801121 3.860846 6 7 8 9 10 6 C 0.000000 7 H 1.094789 0.000000 8 C 1.335304 2.111952 0.000000 9 H 2.126780 2.478307 1.080369 0.000000 10 H 2.134649 3.097753 1.080695 1.803715 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333502 0.865794 0.000000 2 1 0 1.887337 -0.062200 0.000000 3 1 0 1.968739 1.739674 0.000000 4 6 0 0.000000 0.935155 0.000000 5 1 0 -0.503903 1.907090 0.000000 6 6 0 -0.909484 -0.217622 0.000000 7 1 0 -1.971992 0.046269 0.000000 8 6 0 -0.531704 -1.498371 0.000000 9 1 0 -1.233764 -2.319534 0.000000 10 1 0 0.499698 -1.821035 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7039660 5.8644110 4.5699655 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.519954485378 1.636114242892 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 2.519954485378 1.636114242892 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 2.519954485378 1.636114242892 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.519954485378 1.636114242892 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 3.566550418915 -0.117541379785 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 3.566550418915 -0.117541379785 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 3.720377642928 3.287507592765 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 3.720377642928 3.287507592765 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 0.000000000000 1.767186560859 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 10 SP 3 bf 21 - 24 0.000000000000 1.767186560859 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 11 SP 1 bf 25 - 28 0.000000000000 1.767186560859 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 0.000000000000 1.767186560859 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -0.952238865678 3.603877903019 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -0.952238865678 3.603877903019 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 -1.718675935932 -0.411246213315 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 C6 Shell 16 SP 3 bf 38 - 41 -1.718675935932 -0.411246213315 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 C6 Shell 17 SP 1 bf 42 - 45 -1.718675935932 -0.411246213315 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 -1.718675935932 -0.411246213315 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -3.726525110215 0.087436005825 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -3.726525110215 0.087436005825 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -1.004775298756 -2.831511026925 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 C8 Shell 22 SP 3 bf 55 - 58 -1.004775298756 -2.831511026925 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 C8 Shell 23 SP 1 bf 59 - 62 -1.004775298756 -2.831511026925 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -1.004775298756 -2.831511026925 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -2.331475191544 -4.383284629744 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -2.331475191544 -4.383284629744 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 0.944291601457 -3.441256873147 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 0.944291601457 -3.441256873147 0.000000000000 0.1612777588D+00 0.1000000000D+01 There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.0646788488 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 72 RedAO= T EigKep= 3.84D-03 NBF= 56 16 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 56 16 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5398666. 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) = -155.984648444 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19164 -10.19133 -10.18044 -10.18043 -0.80043 Alpha occ. eigenvalues -- -0.72295 -0.62059 -0.52867 -0.48674 -0.44160 Alpha occ. eigenvalues -- -0.41254 -0.36181 -0.34545 -0.31847 -0.22655 Alpha virt. eigenvalues -- -0.02941 0.09679 0.10233 0.11595 0.15689 Alpha virt. eigenvalues -- 0.19055 0.20599 0.20934 0.30844 0.34312 Alpha virt. eigenvalues -- 0.44490 0.46901 0.52704 0.53275 0.58411 Alpha virt. eigenvalues -- 0.59740 0.62663 0.63907 0.67877 0.69101 Alpha virt. eigenvalues -- 0.69154 0.83606 0.85582 0.88627 0.88685 Alpha virt. eigenvalues -- 0.94997 0.95916 0.99427 1.06311 1.07097 Alpha virt. eigenvalues -- 1.18257 1.21377 1.34278 1.45435 1.47759 Alpha virt. eigenvalues -- 1.52005 1.65682 1.75426 1.78283 1.88622 Alpha virt. eigenvalues -- 1.95789 2.01532 2.10744 2.17981 2.20958 Alpha virt. eigenvalues -- 2.25520 2.28482 2.54463 2.54928 2.57061 Alpha virt. eigenvalues -- 2.64466 2.87829 3.08598 4.07372 4.15183 Alpha virt. eigenvalues -- 4.19966 4.47443 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19164 -10.19133 -10.18044 -10.18043 -0.80043 1 1 C 1S 0.02684 -0.02779 0.72158 0.68065 -0.09322 2 2S 0.00087 -0.00104 0.03594 0.03383 0.17765 3 2PX 0.00030 -0.00023 -0.00003 -0.00001 -0.07424 4 2PY 0.00002 0.00003 -0.00006 0.00003 -0.00630 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00285 -0.00433 -0.01014 -0.00879 0.13140 7 3PX -0.00139 0.00180 0.00080 0.00052 -0.00989 8 3PY -0.00029 0.00078 0.00027 -0.00021 -0.00486 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00041 0.00055 -0.00665 -0.00631 0.00697 11 4YY -0.00038 0.00044 -0.00688 -0.00654 -0.00115 12 4ZZ -0.00039 0.00032 -0.00710 -0.00677 -0.01019 13 4XY 0.00002 -0.00008 0.00000 -0.00003 0.00036 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 -0.00010 0.00013 -0.00022 -0.00026 0.04682 17 2S -0.00011 0.00036 0.00192 0.00135 0.00901 18 3 H 1S -0.00004 0.00003 -0.00025 -0.00022 0.04097 19 2S 0.00026 -0.00020 0.00149 0.00161 0.00808 20 4 C 1S 0.70214 -0.70079 -0.02894 -0.02633 -0.13420 21 2S 0.03469 -0.03511 -0.00176 -0.00172 0.26047 22 2PX 0.00008 0.00009 -0.00031 -0.00032 0.01740 23 2PY 0.00007 0.00032 0.00001 0.00006 -0.05067 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00732 0.01479 0.00396 0.00311 0.17134 26 3PX -0.00093 0.00042 0.00167 0.00128 -0.00789 27 3PY -0.00018 -0.00330 -0.00016 -0.00006 -0.00232 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00667 0.00604 -0.00001 0.00004 0.00399 30 4YY -0.00689 0.00636 0.00005 0.00015 0.00294 31 4ZZ -0.00691 0.00662 0.00021 0.00014 -0.01423 32 4XY -0.00013 -0.00019 -0.00004 0.00002 0.00268 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00028 0.00024 -0.00003 -0.00003 0.06328 36 2S 0.00134 -0.00085 -0.00012 0.00005 0.00830 37 6 C 1S 0.70059 0.70234 0.02736 -0.02797 -0.13421 38 2S 0.03461 0.03519 0.00165 -0.00182 0.26048 39 2PX -0.00005 0.00029 0.00007 -0.00013 0.05333 40 2PY -0.00009 0.00016 -0.00029 0.00032 -0.00513 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00729 -0.01480 -0.00377 0.00334 0.17134 43 3PX -0.00004 -0.00331 -0.00052 0.00039 0.00042 44 3PY 0.00094 -0.00036 0.00151 -0.00132 0.00821 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XX -0.00681 -0.00643 -0.00005 0.00014 0.00195 47 4YY -0.00672 -0.00600 0.00002 0.00005 0.00498 48 4ZZ -0.00689 -0.00663 -0.00020 0.00016 -0.01423 49 4XY -0.00018 0.00008 0.00003 0.00005 0.00212 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 H 1S -0.00028 -0.00024 0.00003 -0.00004 0.06328 53 2S 0.00133 0.00085 0.00012 0.00005 0.00830 54 8 C 1S 0.02678 0.02785 -0.68063 0.72159 -0.09322 55 2S 0.00087 0.00104 -0.03390 0.03586 0.17765 56 2PX 0.00005 0.00008 -0.00005 -0.00003 -0.01115 57 2PY -0.00030 -0.00021 -0.00005 0.00001 0.07367 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00284 0.00433 0.00961 -0.00937 0.13141 60 3PX -0.00004 0.00034 0.00009 0.00032 0.00242 61 3PY 0.00142 0.00194 0.00081 -0.00050 0.01075 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XX -0.00039 -0.00048 0.00648 -0.00691 -0.00085 64 4YY -0.00040 -0.00051 0.00629 -0.00671 0.00667 65 4ZZ -0.00039 -0.00032 0.00669 -0.00717 -0.01019 66 4XY 0.00002 0.00009 0.00006 -0.00009 -0.00180 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S -0.00004 -0.00003 0.00024 -0.00024 0.04097 70 2S 0.00026 0.00020 -0.00139 0.00170 0.00808 71 10 H 1S -0.00010 -0.00013 0.00021 -0.00027 0.04683 72 2S -0.00011 -0.00036 -0.00184 0.00146 0.00901 6 7 8 9 10 O O O O O Eigenvalues -- -0.72295 -0.62059 -0.52867 -0.48674 -0.44160 1 1 C 1S -0.13050 -0.10532 -0.05974 0.01293 0.00507 2 2S 0.25283 0.20907 0.12252 -0.02802 -0.01213 3 2PX -0.05928 0.07584 0.20407 -0.08617 0.27398 4 2PY 0.01668 -0.00541 -0.05716 -0.21029 -0.12330 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.21800 0.17981 0.10723 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0.10610 0.13461 71 10 H 1S 0.00147 0.00000 0.00000 -0.00060 -0.00920 72 2S 0.00037 0.00000 0.00000 -0.00917 -0.02820 71 72 71 10 H 1S 0.21575 72 2S 0.10649 0.13851 Gross orbital populations: 1 1 1 C 1S 1.99169 2 2S 0.70339 3 2PX 0.77137 4 2PY 0.73488 5 2PZ 0.55899 6 3S 0.58429 7 3PX 0.24983 8 3PY 0.28380 9 3PZ 0.44811 10 4XX 0.00625 11 4YY 0.01123 12 4ZZ -0.02582 13 4XY 0.01504 14 4XZ 0.00443 15 4YZ 0.00005 16 2 H 1S 0.53259 17 2S 0.32535 18 3 H 1S 0.53124 19 2S 0.32479 20 4 C 1S 1.99182 21 2S 0.71280 22 2PX 0.77201 23 2PY 0.72699 24 2PZ 0.56130 25 3S 0.49677 26 3PX 0.15346 27 3PY 0.23276 28 3PZ 0.41882 29 4XX 0.00303 30 4YY 0.00708 31 4ZZ -0.02435 32 4XY 0.01506 33 4XZ 0.00625 34 4YZ 0.00205 35 5 H 1S 0.53255 36 2S 0.34011 37 6 C 1S 1.99182 38 2S 0.71280 39 2PX 0.73270 40 2PY 0.76630 41 2PZ 0.56130 42 3S 0.49677 43 3PX 0.23266 44 3PY 0.15354 45 3PZ 0.41882 46 4XX 0.01056 47 4YY 0.00254 48 4ZZ -0.02435 49 4XY 0.01208 50 4XZ 0.00150 51 4YZ 0.00680 52 7 H 1S 0.53255 53 2S 0.34010 54 8 C 1S 1.99169 55 2S 0.70339 56 2PX 0.73724 57 2PY 0.76902 58 2PZ 0.55899 59 3S 0.58429 60 3PX 0.27523 61 3PY 0.25840 62 3PZ 0.44811 63 4XX 0.01190 64 4YY 0.00804 65 4ZZ -0.02582 66 4XY 0.01258 67 4XZ 0.00037 68 4YZ 0.00410 69 9 H 1S 0.53124 70 2S 0.32479 71 10 H 1S 0.53259 72 2S 0.32535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057785 0.364636 0.364581 0.657448 -0.055575 -0.039802 2 H 0.364636 0.567242 -0.047176 -0.028409 0.005725 -0.013929 3 H 0.364581 -0.047176 0.561556 -0.019937 -0.007409 0.004561 4 C 0.657448 -0.028409 -0.019937 4.750260 0.363637 0.446832 5 H -0.055575 0.005725 -0.007409 0.363637 0.611338 -0.044812 6 C -0.039802 -0.013929 0.004561 0.446832 -0.044812 4.750249 7 H 0.006715 0.000043 -0.000169 -0.044813 -0.006835 0.363638 8 C -0.024066 0.005673 0.000135 -0.039801 0.006715 0.657449 9 H 0.000135 -0.000116 0.000000 0.004561 -0.000169 -0.019937 10 H 0.005673 0.004252 -0.000116 -0.013930 0.000043 -0.028409 7 8 9 10 1 C 0.006715 -0.024066 0.000135 0.005673 2 H 0.000043 0.005673 -0.000116 0.004252 3 H -0.000169 0.000135 0.000000 -0.000116 4 C -0.044813 -0.039801 0.004561 -0.013930 5 H -0.006835 0.006715 -0.000169 0.000043 6 C 0.363638 0.657449 -0.019937 -0.028409 7 H 0.611338 -0.055576 -0.007409 0.005725 8 C -0.055576 5.057789 0.364581 0.364636 9 H -0.007409 0.364581 0.561555 -0.047175 10 H 0.005725 0.364636 -0.047175 0.567241 Mulliken charges: 1 1 C -0.337530 2 H 0.142060 3 H 0.143974 4 C -0.075848 5 H 0.127341 6 C -0.075838 7 H 0.127342 8 C -0.337535 9 H 0.143974 10 H 0.142060 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051496 4 C 0.051494 6 C 0.051504 8 C -0.051501 Electronic spatial extent (au): = 302.6569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0406 Y= 0.0320 Z= 0.0000 Tot= 0.0517 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5139 YY= -22.6806 ZZ= -27.8432 XY= -0.3483 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8320 YY= 1.6653 ZZ= -3.4973 XY= -0.3483 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3697 YYY= -0.6467 ZZZ= 0.0000 XYY= -0.2214 XXY= 0.5296 XXZ= 0.0000 XZZ= -0.1243 YZZ= 0.0980 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -162.5198 YYYY= -199.4358 ZZZZ= -28.7957 XXXY= -39.6266 XXXZ= 0.0000 YYYX= -37.5132 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.5505 XXZZ= -36.2936 YYZZ= -44.1021 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.3168 N-N= 1.050646788488D+02 E-N=-5.706230579080D+02 KE= 1.544478561287D+02 Symmetry A' KE= 1.502062182892D+02 Symmetry A" KE= 4.241637839553D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.191644 15.876337 2 O -10.191326 15.883937 3 O -10.180435 15.879356 4 O -10.180430 15.878828 5 O -0.800434 1.526503 6 O -0.722946 1.594081 7 O -0.620587 1.352561 8 O -0.528669 1.296835 9 O -0.486735 0.958777 10 O -0.441596 1.268101 11 O -0.412536 1.166290 12 O -0.361805 1.215660 13 O -0.345455 1.205844 14 O -0.318473 0.984941 15 O -0.226547 1.135878 16 V -0.029412 1.208961 17 V 0.096793 1.448613 18 V 0.102326 0.893218 19 V 0.115951 0.984194 20 V 0.156895 0.987348 21 V 0.190550 1.255098 22 V 0.205991 1.243307 23 V 0.209343 1.003285 24 V 0.308445 1.259607 25 V 0.343117 1.447537 26 V 0.444897 1.412682 27 V 0.469005 1.490039 28 V 0.527035 1.986720 29 V 0.532749 1.635910 30 V 0.584112 2.180756 31 V 0.597405 2.059625 32 V 0.626626 1.533342 33 V 0.639070 2.220191 34 V 0.678774 2.295575 35 V 0.691010 2.284392 36 V 0.691540 2.235870 37 V 0.836063 2.609652 38 V 0.855823 2.700425 39 V 0.886273 2.852063 40 V 0.886848 2.643867 41 V 0.949967 2.740262 42 V 0.959161 2.615833 43 V 0.994271 2.706834 44 V 1.063112 2.069903 45 V 1.070965 2.270710 46 V 1.182570 2.274146 47 V 1.213775 2.336186 48 V 1.342779 2.502593 49 V 1.454353 2.590196 50 V 1.477588 2.517312 51 V 1.520054 2.718343 52 V 1.656819 2.777843 53 V 1.754264 2.897374 54 V 1.782832 3.068588 55 V 1.886219 3.265878 56 V 1.957893 3.314988 57 V 2.015322 3.342231 58 V 2.107440 3.556763 59 V 2.179808 3.365396 60 V 2.209583 3.519679 61 V 2.255200 3.690937 62 V 2.284817 3.514525 63 V 2.544627 3.810660 64 V 2.549282 3.986513 65 V 2.570614 4.408776 66 V 2.644663 4.391514 67 V 2.878286 4.805407 68 V 3.085984 4.937325 69 V 4.073724 10.122918 70 V 4.151834 10.118754 71 V 4.199656 10.026271 72 V 4.474431 10.070177 Total kinetic energy from orbitals= 1.544478561287D+02 1|1| IMPERIAL COLLEGE-CHWS-277|SP|RB3LYP|6-31G(d)|C4H6|WJB115|26-Jan-2 018|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop= full gfprint||Title Card Required||0,1|C,0,-1.33126934,-0.10835913,0.| H,0,-1.88510405,0.81963546,0.|H,0,-1.96650592,-0.98223885,0.|C,0,0.002 23314,-0.17771962,0.|H,0,0.50613624,-1.14965482,0.|C,0,0.91171728,0.97 505735,0.|H,0,1.9742253,0.71116608,0.|C,0,0.53393734,2.25580633,0.|H,0 ,1.23599669,3.07696955,0.|H,0,-0.49746444,2.57846994,0.||Version=EM64W -G09RevD.01|State=1-A'|HF=-155.9846484|RMSD=1.770e-009|Dipole=0.015977 5,-0.0126054,0.|Quadrupole=1.3620547,1.238117,-2.6001717,-0.2589286,0. ,0.|PG=CS [SG(C4H6)]||@ HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 17:48:18 2018.