Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7512. 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-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Comparison for EX1 and EX2 dienophile.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultrafine pop =full ---------------------------------------------------------------------- 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 -5.387 1.65635 0. H -4.48485 2.25323 0. H -6.28913 2.25324 0. C -5.387 0.32903 0. H -6.28914 -0.26785 0. H -4.48486 -0.26786 0. C 7.17126 0.66291 0.6143 C 7.17126 -0.6672 0.6143 C 9.2896 -0.00215 0.67656 O 8.46644 1.14879 0.4845 H 6.37796 1.39227 0.65483 H 6.37796 -1.39657 0.65482 H 10.10203 -0.00215 -0.05517 O 8.46644 -1.15309 0.4845 H 9.68692 -0.00215 1.70654 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.386997 1.656347 0.000000 2 1 0 -4.484850 2.253233 0.000000 3 1 0 -6.289131 2.253237 0.000000 4 6 0 -5.386997 0.329033 0.000000 5 1 0 -6.289144 -0.267853 0.000000 6 1 0 -4.484863 -0.267857 0.000000 7 6 0 7.171255 0.662906 0.614298 8 6 0 7.171255 -0.667203 0.614299 9 6 0 9.289603 -0.002149 0.676565 10 8 0 8.466443 1.148789 0.484503 11 1 0 6.377960 1.392275 0.654829 12 1 0 6.377959 -1.396573 0.654823 13 1 0 10.102027 -0.002149 -0.055171 14 8 0 8.466443 -1.153087 0.484504 15 1 0 9.686921 -0.002149 1.706538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081731 0.000000 3 H 1.081722 1.804281 0.000000 4 C 1.327314 2.125186 2.125184 0.000000 5 H 2.125186 3.100218 2.521090 1.081731 0.000000 6 H 2.125184 2.521090 3.100209 1.081722 1.804281 7 C 12.612454 11.780123 13.567922 12.577700 13.506518 8 C 12.786162 12.032086 13.787252 12.612674 13.480326 9 C 14.785498 13.974264 15.755680 14.695918 15.595695 10 O 13.871199 13.007326 14.804780 13.886128 14.831351 11 H 11.786125 10.916533 12.713192 11.831040 12.792199 12 H 12.172235 11.478262 13.198677 11.908850 12.734139 13 H 15.577661 14.760311 16.545691 15.492663 16.393417 14 O 14.143743 13.400513 15.151394 13.940919 14.790055 15 H 15.260599 14.451232 16.224465 15.173825 16.069148 6 7 8 9 10 6 H 0.000000 7 C 11.709346 0.000000 8 C 11.679124 1.330109 0.000000 9 C 13.793631 2.221165 2.221165 0.000000 10 O 13.037560 1.389403 2.234320 1.427984 0.000000 11 H 11.008441 1.078396 2.207353 3.228398 2.109516 12 H 10.940918 2.207355 1.078398 3.228399 3.296914 13 H 14.589414 3.078946 3.078946 1.093376 2.071483 14 O 12.990562 2.234321 1.389403 1.427984 2.301876 15 H 14.276636 2.822032 2.822031 1.103950 2.075474 11 12 13 14 15 11 H 0.000000 12 H 2.788848 0.000000 13 H 4.039455 4.039454 0.000000 14 O 3.296914 2.109516 2.071483 0.000000 15 H 3.741622 3.741624 1.809953 2.075474 0.000000 Stoichiometry C5H8O2 Framework group C1[X(C5H8O2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 9.611093 -0.660032 -0.004956 2 1 0 8.755998 -1.321569 -0.041339 3 1 0 10.553802 -1.189046 0.034618 4 6 0 9.513662 0.663697 -0.008505 5 1 0 10.368757 1.325235 0.027878 6 1 0 8.570953 1.192711 -0.048079 7 6 0 -3.000908 -0.591959 0.077459 8 6 0 -3.098543 0.734557 0.073903 9 6 0 -5.163095 -0.084322 0.048714 10 8 0 -4.250305 -1.171607 -0.105446 11 1 0 -2.158632 -1.261106 0.153300 12 1 0 -2.363343 1.520209 0.145837 13 1 0 -5.941737 -0.143685 -0.716573 14 8 0 -4.419272 1.124051 -0.111600 15 1 0 -5.602432 -0.113945 1.061043 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6461555 0.1334876 0.1310114 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 18.162333037564 -1.247279080323 -0.009365745386 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 18.162333037564 -1.247279080323 -0.009365745386 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 18.162333037564 -1.247279080323 -0.009365745386 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 18.162333037564 -1.247279080323 -0.009365745386 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 16.546438965275 -2.497404138097 -0.078119232731 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 16.546438965275 -2.497404138097 -0.078119232731 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 19.943795563439 -2.246971639358 0.065418623432 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 19.943795563439 -2.246971639358 0.065418623432 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 17.978216572904 1.254205306343 -0.016072402348 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 17.978216572904 1.254205306343 -0.016072402348 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 17.978216572904 1.254205306343 -0.016072402348 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 17.978216572904 1.254205306343 -0.016072402348 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 19.594110645194 2.504330364117 0.052681084998 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 19.594110645194 2.504330364117 0.052681084998 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 16.196754047030 2.253897865378 -0.090856771165 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 16.196754047030 2.253897865378 -0.090856771165 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 -5.670893968494 -1.118639597979 0.146376106487 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 C7 Shell 18 SP 3 bf 40 - 43 -5.670893968494 -1.118639597979 0.146376106487 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 C7 Shell 19 SP 1 bf 44 - 47 -5.670893968494 -1.118639597979 0.146376106487 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 -5.670893968494 -1.118639597979 0.146376106487 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -5.855398217296 1.388112304732 0.139657214983 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 -5.855398217296 1.388112304732 0.139657214983 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 -5.855398217296 1.388112304732 0.139657214983 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -5.855398217296 1.388112304732 0.139657214983 0.8000000000D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -9.756835355286 -0.159346376641 0.092055422040 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 C9 Shell 26 SP 3 bf 70 - 73 -9.756835355286 -0.159346376641 0.092055422040 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 C9 Shell 27 SP 1 bf 74 - 77 -9.756835355286 -0.159346376641 0.092055422040 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -9.756835355286 -0.159346376641 0.092055422040 0.8000000000D+00 0.1000000000D+01 Atom O10 Shell 29 S 6 bf 84 - 84 -8.031912981085 -2.214016911406 -0.199264937676 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O10 Shell 30 SP 3 bf 85 - 88 -8.031912981085 -2.214016911406 -0.199264937676 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O10 Shell 31 SP 1 bf 89 - 92 -8.031912981085 -2.214016911406 -0.199264937676 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O10 Shell 32 D 1 bf 93 - 98 -8.031912981085 -2.214016911406 -0.199264937676 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -4.079223042842 -2.383144746836 0.289695598899 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -4.079223042842 -2.383144746836 0.289695598899 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -4.466071746446 2.872778056230 0.275592848964 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -4.466071746446 2.872778056230 0.275592848964 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -11.228255556266 -0.271524461677 -1.354126015720 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -11.228255556266 -0.271524461677 -1.354126015720 0.1612777588D+00 0.1000000000D+01 Atom O14 Shell 39 S 6 bf 105 - 105 -8.351214500550 2.124147888311 -0.210893976980 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O14 Shell 40 SP 3 bf 106 - 109 -8.351214500550 2.124147888311 -0.210893976980 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O14 Shell 41 SP 1 bf 110 - 113 -8.351214500550 2.124147888311 -0.210893976980 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 42 D 1 bf 114 - 119 -8.351214500550 2.124147888311 -0.210893976980 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -10.587061438660 -0.215324451784 2.005081605920 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -10.587061438660 -0.215324451784 2.005081605920 0.1612777588D+00 0.1000000000D+01 There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 234.7953934958 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 121 RedAO= T EigKep= 2.22D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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. Keep R1 ints in memory in canonical form, NReq=28254150. 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) = -345.697264243 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) 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) (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 -- -19.17681 -19.17681 -10.29287 -10.23522 -10.23432 Alpha occ. eigenvalues -- -10.18424 -10.18332 -1.10937 -1.01370 -0.76953 Alpha occ. eigenvalues -- -0.75595 -0.65012 -0.61317 -0.58318 -0.53943 Alpha occ. eigenvalues -- -0.50522 -0.46150 -0.45212 -0.44147 -0.42489 Alpha occ. eigenvalues -- -0.38877 -0.36719 -0.35251 -0.35101 -0.33774 Alpha occ. eigenvalues -- -0.26801 -0.19598 Alpha virt. eigenvalues -- 0.01820 0.03790 0.11557 0.11920 0.12709 Alpha virt. eigenvalues -- 0.13052 0.13956 0.14108 0.15662 0.16647 Alpha virt. eigenvalues -- 0.16675 0.19467 0.24512 0.32412 0.33814 Alpha virt. eigenvalues -- 0.39143 0.48079 0.48280 0.51811 0.53318 Alpha virt. eigenvalues -- 0.54514 0.54744 0.55590 0.58039 0.60427 Alpha virt. eigenvalues -- 0.62289 0.63666 0.66196 0.66861 0.69745 Alpha virt. eigenvalues -- 0.72944 0.80963 0.82779 0.83250 0.84866 Alpha virt. eigenvalues -- 0.86836 0.87429 0.89888 0.94244 0.95161 Alpha virt. eigenvalues -- 0.96003 1.00697 1.03431 1.05743 1.05958 Alpha virt. eigenvalues -- 1.10442 1.15361 1.17845 1.21340 1.28702 Alpha virt. eigenvalues -- 1.39384 1.44123 1.45436 1.46091 1.51818 Alpha virt. eigenvalues -- 1.54418 1.57125 1.68533 1.71640 1.83454 Alpha virt. eigenvalues -- 1.86111 1.88715 1.91129 1.93711 1.97937 Alpha virt. eigenvalues -- 1.99316 2.00282 2.06403 2.08140 2.14236 Alpha virt. eigenvalues -- 2.18730 2.24267 2.26746 2.27006 2.37794 Alpha virt. eigenvalues -- 2.38667 2.42044 2.52258 2.55128 2.68952 Alpha virt. eigenvalues -- 2.70783 2.71574 2.72851 2.74926 2.86861 Alpha virt. eigenvalues -- 2.90448 3.10258 3.91128 4.02921 4.10005 Alpha virt. eigenvalues -- 4.14592 4.24725 4.29389 4.33724 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17681 -19.17681 -10.29287 -10.23522 -10.23432 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 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-0.02588 13 4XY 0.01581 14 4XZ 0.00006 15 4YZ 0.00460 16 2 H 1S 0.53140 17 2S 0.32519 18 3 H 1S 0.53135 19 2S 0.32481 20 4 C 1S 1.99170 21 2S 0.70549 22 2PX 0.73372 23 2PY 0.77175 24 2PZ 0.55204 25 3S 0.57062 26 3PX 0.28499 27 3PY 0.22265 28 3PZ 0.44344 29 4XX 0.01051 30 4YY 0.00570 31 4ZZ -0.02588 32 4XY 0.01581 33 4XZ 0.00006 34 4YZ 0.00460 35 5 H 1S 0.53134 36 2S 0.32483 37 6 H 1S 0.53141 38 2S 0.32526 39 7 C 1S 1.99165 40 2S 0.70769 41 2PX 0.63707 42 2PY 0.75983 43 2PZ 0.64243 44 3S 0.44912 45 3PX 0.12633 46 3PY 0.15615 47 3PZ 0.43487 48 4XX 0.01430 49 4YY 0.00707 50 4ZZ -0.02599 51 4XY 0.02119 52 4XZ 0.00828 53 4YZ 0.00980 54 8 C 1S 1.99165 55 2S 0.70769 56 2PX 0.61685 57 2PY 0.78019 58 2PZ 0.64229 59 3S 0.44911 60 3PX 0.11465 61 3PY 0.16792 62 3PZ 0.43478 63 4XX 0.01253 64 4YY 0.01053 65 4ZZ -0.02598 66 4XY 0.01950 67 4XZ 0.00979 68 4YZ 0.00827 69 9 C 1S 1.99194 70 2S 0.71050 71 2PX 0.66922 72 2PY 0.53127 73 2PZ 0.78259 74 3S 0.45825 75 3PX 0.18004 76 3PY 0.09919 77 3PZ 0.30045 78 4XX 0.00555 79 4YY 0.00378 80 4ZZ 0.00829 81 4XY 0.02484 82 4XZ 0.02104 83 4YZ 0.01111 84 10 O 1S 1.99238 85 2S 0.90235 86 2PX 0.81157 87 2PY 0.96917 88 2PZ 1.12983 89 3S 1.00046 90 3PX 0.39648 91 3PY 0.56785 92 3PZ 0.68688 93 4XX 0.01029 94 4YY -0.00108 95 4ZZ -0.01414 96 4XY 0.01166 97 4XZ 0.00480 98 4YZ 0.00419 99 11 H 1S 0.52714 100 2S 0.30803 101 12 H 1S 0.52714 102 2S 0.30803 103 13 H 1S 0.53975 104 2S 0.30147 105 14 O 1S 1.99238 106 2S 0.90235 107 2PX 0.82700 108 2PY 0.95403 109 2PZ 1.12953 110 3S 1.00046 111 3PX 0.41408 112 3PY 0.55053 113 3PZ 0.68661 114 4XX 0.01002 115 4YY 0.00110 116 4ZZ -0.01412 117 4XY 0.00970 118 4XZ 0.00506 119 4YZ 0.00396 120 15 H 1S 0.53981 121 2S 0.32557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.907105 0.377516 0.377578 0.693068 -0.033983 -0.034084 2 H 0.377516 0.564596 -0.048092 -0.034083 0.005090 -0.008439 3 H 0.377578 -0.048092 0.563995 -0.033988 -0.008425 0.005091 4 C 0.693068 -0.034083 -0.033988 4.907134 0.377575 0.377504 5 H -0.033983 0.005090 -0.008425 0.377575 0.564027 -0.048105 6 H -0.034084 -0.008439 0.005091 0.377504 -0.048105 0.564699 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.824611 0.629346 -0.060699 0.249827 0.372552 -0.041807 8 C 0.629346 4.824603 -0.060698 -0.046103 -0.041806 0.372553 9 C -0.060699 -0.060698 4.655114 0.264414 0.006379 0.006379 10 O 0.249827 -0.046103 0.264414 8.165772 -0.034820 0.002674 11 H 0.372552 -0.041806 0.006379 -0.034820 0.529520 0.000925 12 H -0.041807 0.372553 0.006379 0.002674 0.000925 0.529518 13 H 0.004577 0.004577 0.370656 -0.032260 -0.000197 -0.000197 14 O -0.046102 0.249828 0.264416 -0.042692 0.002674 -0.034819 15 H 0.007491 0.007491 0.352123 -0.054130 -0.000051 -0.000051 13 14 15 1 C 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 C 0.004577 -0.046102 0.007491 8 C 0.004577 0.249828 0.007491 9 C 0.370656 0.264416 0.352123 10 O -0.032260 -0.042692 -0.054130 11 H -0.000197 0.002674 -0.000051 12 H -0.000197 -0.034819 -0.000051 13 H 0.593351 -0.032261 -0.067021 14 O -0.032261 8.165771 -0.054130 15 H -0.067021 -0.054130 0.673662 Mulliken charges: 1 1 C -0.287200 2 H 0.143412 3 H 0.143842 4 C -0.287210 5 H 0.143821 6 H 0.143334 7 C 0.060203 8 C 0.060210 9 C 0.201915 10 O -0.472684 11 H 0.164824 12 H 0.164826 13 H 0.158777 14 O -0.472686 15 H 0.134616 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000054 4 C -0.000054 7 C 0.225027 8 C 0.225036 9 C 0.495308 10 O -0.472684 14 O -0.472686 Electronic spatial extent (au): = 7806.4236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5786 Y= 0.0432 Z= 0.4123 Tot= 0.7117 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9796 YY= -42.5722 ZZ= -44.5189 XY= 0.3534 XZ= -1.1746 YZ= 0.0304 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3773 YY= -0.2153 ZZ= -2.1620 XY= 0.3534 XZ= -1.1746 YZ= 0.0304 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -46.5713 YYY= 1.3871 ZZZ= -1.1964 XYY= 17.7761 XXY= -5.7357 XXZ= 5.6536 XZZ= -27.6114 YZZ= -0.2502 YYZ= 0.6125 XYZ= -0.2111 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9288.9784 YYYY= -220.9257 ZZZZ= -51.0072 XXXY= 25.2715 XXXZ= 28.5229 YYYX= -3.4946 YYYZ= 0.1153 ZZZX= 5.3699 ZZZY= -0.0192 XXYY= -1684.5447 XXZZ= -1866.5826 YYZZ= -46.9205 XXYZ= 1.3227 YYXZ= -1.8383 ZZXY= 0.8599 N-N= 2.347953934958D+02 E-N=-1.275986714791D+03 KE= 3.425947139102D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176809 29.026881 2 O -19.176806 29.027150 3 O -10.292872 15.888546 4 O -10.235224 15.873853 5 O -10.234323 15.887496 6 O -10.184240 15.871959 7 O -10.183324 15.886137 8 O -1.109374 2.289670 9 O -1.013700 2.786235 10 O -0.769527 1.767359 11 O -0.755953 1.544722 12 O -0.650119 1.926313 13 O -0.613167 1.765171 14 O -0.583175 1.275426 15 O -0.539431 1.341790 16 O -0.505218 1.277494 17 O -0.461496 0.946627 18 O -0.452120 1.631059 19 O -0.441471 1.749814 20 O -0.424890 1.282578 21 O -0.388766 2.034648 22 O -0.367195 2.411959 23 O -0.352510 1.370612 24 O -0.351008 1.050581 25 O -0.337736 2.362327 26 O -0.268008 1.045124 27 O -0.195983 1.975826 28 V 0.018198 1.233311 29 V 0.037897 1.654326 30 V 0.115574 1.810933 31 V 0.119204 1.063395 32 V 0.127093 0.894912 33 V 0.130523 1.302150 34 V 0.139564 0.911284 35 V 0.141081 1.851946 36 V 0.156619 1.128497 37 V 0.166467 1.457673 38 V 0.166745 1.208785 39 V 0.194672 2.514395 40 V 0.245124 0.970729 41 V 0.324122 1.770230 42 V 0.338135 1.099804 43 V 0.391431 2.409975 44 V 0.480786 1.451980 45 V 0.482805 1.804258 46 V 0.518111 2.099195 47 V 0.533176 2.400998 48 V 0.545144 2.660714 49 V 0.547441 1.985806 50 V 0.555904 1.536476 51 V 0.580395 1.856000 52 V 0.604268 2.568101 53 V 0.622892 2.167977 54 V 0.636657 2.268016 55 V 0.661960 1.519000 56 V 0.668612 2.012109 57 V 0.697446 2.536179 58 V 0.729437 2.130159 59 V 0.809629 2.683057 60 V 0.827787 2.796755 61 V 0.832502 2.634024 62 V 0.848664 2.436893 63 V 0.868357 2.432631 64 V 0.874294 2.926596 65 V 0.898878 2.691946 66 V 0.942439 2.813505 67 V 0.951610 2.611544 68 V 0.960028 3.301648 69 V 1.006972 2.498066 70 V 1.034314 2.498204 71 V 1.057426 3.079483 72 V 1.059581 2.787510 73 V 1.104422 2.352275 74 V 1.153610 2.738171 75 V 1.178454 2.147464 76 V 1.213395 2.662225 77 V 1.287017 3.091274 78 V 1.393844 2.491823 79 V 1.441226 2.704950 80 V 1.454356 2.736830 81 V 1.460907 2.659253 82 V 1.518176 2.852363 83 V 1.544181 2.649599 84 V 1.571248 2.712092 85 V 1.685328 2.815784 86 V 1.716398 2.747240 87 V 1.834545 2.976821 88 V 1.861106 3.318924 89 V 1.887153 3.084954 90 V 1.911285 3.618405 91 V 1.937106 3.621096 92 V 1.979374 3.840532 93 V 1.993157 3.554405 94 V 2.002820 3.487010 95 V 2.064027 3.604906 96 V 2.081397 3.404757 97 V 2.142357 3.557261 98 V 2.187303 3.889447 99 V 2.242668 3.531719 100 V 2.267464 3.591272 101 V 2.270056 3.560883 102 V 2.377939 3.637127 103 V 2.386667 3.620126 104 V 2.420440 3.728364 105 V 2.522579 3.775860 106 V 2.551284 4.350506 107 V 2.689516 4.423523 108 V 2.707835 4.854822 109 V 2.715741 4.283889 110 V 2.728510 4.876734 111 V 2.749260 4.194370 112 V 2.868612 4.609088 113 V 2.904484 4.699983 114 V 3.102584 4.777111 115 V 3.911282 10.626516 116 V 4.029213 11.035377 117 V 4.100050 10.081596 118 V 4.145922 10.298828 119 V 4.247246 9.992412 120 V 4.293895 10.139478 121 V 4.337240 10.004329 Total kinetic energy from orbitals= 3.425947139102D+02 1|1| IMPERIAL COLLEGE-CHWS-287|SP|RB3LYP|6-31G(d)|C5H8O2|DY815|26-Feb- 2018|0||# b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultra fine pop=full||Title Card Required||0,1|C,0,-5.38699686,1.65634672,0.| H,0,-4.48484986,2.25323272,0.|H,0,-6.28913086,2.25323672,0.|C,0,-5.386 99686,0.32903272,0.|H,0,-6.28914386,-0.26785328,0.|H,0,-4.48486286,-0. 26785728,0.|C,0,7.1712553,0.66290584,0.61429771|C,0,7.1712553,-0.66720 316,0.61429871|C,0,9.2896033,-0.00214916,0.67656471|O,0,8.4664433,1.14 878884,0.48450271|H,0,6.3779603,1.39227484,0.65482871|H,0,6.3779593,-1 .39657316,0.65482271|H,0,10.1020273,-0.00214916,-0.05517129|O,0,8.4664 433,-1.15308716,0.48450371|H,0,9.6869213,-0.00214916,1.70653771||Versi on=EM64W-G09RevD.01|State=1-A|HF=-345.6972642|RMSD=9.566e-009|Dipole=- 0.2348839,0.0002114,0.1524387|Quadrupole=1.7164234,-0.18863,-1.5277934 ,0.1248317,1.0090068,-0.0852961|PG=C01 [X(C5H8O2)]||@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 16:06:02 2018.