Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350821/Gau-17802.inp" -scrdir="/scratch/webmo-13362/350821/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17803. 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: EM64L-G09RevD.01 24-Apr-2013 21-Mar-2019 ****************************************** ---------------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1,70=2201,72=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; ---------------------- 2,​4-​Pentanedione ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 O 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 O 2 B11 1 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.5055 B2 1.52179 B3 1.51582 B4 1.50549 B5 1.09063 B6 1.09506 B7 1.09342 B8 1.22945 B9 1.09608 B10 1.09704 B11 1.23061 B12 1.09052 B13 1.0946 B14 1.0941 A1 116.4845 A2 110.91484 A3 116.79511 A4 109.9043 A5 109.61871 A6 109.88114 A7 120.67415 A8 108.57488 A9 109.11209 A10 122.483 A11 109.76815 A12 109.69921 A13 110.18476 D1 176.56466 D2 -79.4365 D3 174.94228 D4 -64.44183 D5 53.70382 D6 100.26767 D7 -63.5199 D8 53.46893 D9 -179.56838 D10 176.15331 D11 -63.15104 D12 54.84132 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.505498 3 6 0 1.362088 0.000000 2.184151 4 6 0 1.216104 0.084846 3.690537 5 6 0 0.940919 1.446790 4.270084 6 1 0 0.768264 1.365412 5.343882 7 1 0 1.795407 2.105538 4.082860 8 1 0 0.067765 1.888870 3.782515 9 8 0 1.315434 -0.922700 4.388049 10 1 0 1.881192 -0.929980 1.925205 11 1 0 1.958752 0.832923 1.792058 12 8 0 -1.038050 -0.007820 2.166395 13 1 0 -1.023945 -0.068848 -0.368831 14 1 0 0.465433 0.919448 -0.368971 15 1 0 0.591336 -0.839557 -0.377518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505498 0.000000 3 C 2.574063 1.521793 0.000000 4 C 3.886666 2.502099 1.515820 0.000000 5 C 4.605665 3.259059 2.573267 1.505488 0.000000 6 H 5.568811 4.145813 3.492975 2.138682 1.090630 7 H 4.932192 3.781477 2.868127 2.138388 1.095057 8 H 4.228456 2.959261 2.792467 2.140478 1.093415 9 O 4.672977 3.300127 2.389711 1.229447 2.401804 10 H 2.847835 2.140071 1.096077 2.142104 3.468661 11 H 2.782435 2.147694 1.097044 2.171489 2.748350 12 O 2.402265 1.230607 2.400217 2.722647 3.233839 13 H 1.090523 2.136894 3.495084 4.638956 5.260930 14 H 1.094601 2.139076 2.857937 4.211848 4.693080 15 H 1.094100 2.144827 2.803758 4.218284 5.191319 6 7 8 9 10 6 H 0.000000 7 H 1.786893 0.000000 8 H 1.789574 1.766890 0.000000 9 O 2.539384 3.081192 3.135009 0.000000 10 H 4.265534 3.725212 3.831975 2.527001 0.000000 11 H 3.783683 2.625643 2.941560 3.199256 1.769625 12 O 3.904479 4.020895 2.726188 3.363278 3.070917 13 H 6.156639 5.700373 4.717856 5.369326 3.800523 14 H 5.738229 4.795251 4.281676 5.171581 3.269251 15 H 6.134134 5.478900 5.002430 4.820980 2.640916 11 12 13 14 15 11 H 0.000000 12 O 3.134933 0.000000 13 H 3.791981 2.536000 0.000000 14 H 2.628219 3.090044 1.787450 0.000000 15 H 3.061712 3.133398 1.789749 1.763526 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 2.595484 -0.161961 0.323050 2 6 0 1.184694 0.087142 -0.139708 3 6 0 0.087983 -0.683051 0.581320 4 6 0 -1.281572 -0.276132 0.074916 5 6 0 -1.849000 1.010717 0.612072 6 1 0 -2.789827 1.239744 0.110209 7 1 0 -2.019397 0.915933 1.689630 8 1 0 -1.134858 1.824459 0.459153 9 8 0 -1.881935 -0.974232 -0.739800 10 1 0 0.235224 -1.753702 0.398531 11 1 0 0.181763 -0.515185 1.661381 12 8 0 0.917187 0.863225 -1.056512 13 1 0 3.293417 0.389224 -0.308080 14 1 0 2.704528 0.159089 1.363813 15 1 0 2.821608 -1.231796 0.285966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9959922 1.6143757 1.5535121 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 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 SP 3 1.00 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 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 SP 3 1.00 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 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 SP 3 1.00 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 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 SP 3 1.00 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 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 SP 3 1.00 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 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 294.7421123063 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 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.595484 -0.161961 0.323050 2 C 2 1.9255 1.100 1.184694 0.087142 -0.139708 3 C 3 1.9255 1.100 0.087983 -0.683051 0.581320 4 C 4 1.9255 1.100 -1.281572 -0.276132 0.074916 5 C 5 1.9255 1.100 -1.849000 1.010717 0.612072 6 H 6 1.4430 1.100 -2.789827 1.239744 0.110209 7 H 7 1.4430 1.100 -2.019397 0.915933 1.689630 8 H 8 1.4430 1.100 -1.134858 1.824459 0.459153 9 O 9 1.7500 1.100 -1.881935 -0.974232 -0.739800 10 H 10 1.4430 1.100 0.235224 -1.753702 0.398531 11 H 11 1.4430 1.100 0.181763 -0.515185 1.661381 12 O 12 1.7500 1.100 0.917187 0.863225 -1.056512 13 H 13 1.4430 1.100 3.293417 0.389224 -0.308080 14 H 14 1.4430 1.100 2.704528 0.159089 1.363813 15 H 15 1.4430 1.100 2.821608 -1.231796 0.285966 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.55D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=32108567. 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. Inv3: Mode=2 IEnd= 3276800. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 921. Iteration 1 A*A^-1 deviation from orthogonality is 4.12D-15 for 969 501. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 50. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-13 for 1259 1228. Error on total polarization charges = 0.00561 SCF Done: E(RHF) = -343.736765462 A.U. after 15 cycles NFock= 15 Conv=0.15D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 121 NBasis= 121 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 114 NOA= 20 NOB= 20 NVA= 94 NVB= 94 Fully direct method using O(OVN) memory. JobTyp=1 Pass 1: I= 1 to 20 NPSUse= 1 ParTrn=F ParDer=F DoDerP=F. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4081365172D-01 E2= -0.1276587855D+00 alpha-beta T2 = 0.2347559902D+00 E2= -0.7349843416D+00 beta-beta T2 = 0.4081365172D-01 E2= -0.1276587855D+00 ANorm= 0.1147337480D+01 E2 = -0.9903019126D+00 EUMP2 = -0.34472706737456D+03 ********************************************************************** 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 -- -20.57156 -20.56351 -11.35742 -11.34756 -11.25047 Alpha occ. eigenvalues -- -11.23603 -11.23081 -1.39676 -1.38347 -1.07298 Alpha occ. eigenvalues -- -1.01799 -0.96961 -0.78366 -0.73015 -0.66621 Alpha occ. eigenvalues -- -0.66053 -0.65490 -0.60934 -0.60399 -0.58795 Alpha occ. eigenvalues -- -0.55936 -0.55104 -0.53698 -0.50128 -0.49106 Alpha occ. eigenvalues -- -0.43716 -0.41532 Alpha virt. eigenvalues -- 0.14200 0.14876 0.22915 0.26612 0.28849 Alpha virt. eigenvalues -- 0.29797 0.31541 0.31851 0.32885 0.33466 Alpha virt. eigenvalues -- 0.38059 0.40563 0.45158 0.46997 0.50043 Alpha virt. eigenvalues -- 0.52654 0.71756 0.75080 0.75632 0.76330 Alpha virt. eigenvalues -- 0.77774 0.80644 0.82843 0.86935 0.89949 Alpha virt. eigenvalues -- 0.93319 0.93721 0.93786 0.98334 1.00262 Alpha virt. eigenvalues -- 1.07241 1.07705 1.08905 1.10881 1.13169 Alpha virt. eigenvalues -- 1.13954 1.16073 1.17204 1.17606 1.20168 Alpha virt. eigenvalues -- 1.22571 1.22832 1.23382 1.30139 1.35628 Alpha virt. eigenvalues -- 1.36711 1.39288 1.51047 1.59909 1.65915 Alpha virt. eigenvalues -- 1.67892 1.73399 1.77276 1.82713 1.86293 Alpha virt. eigenvalues -- 1.91469 2.02976 2.06030 2.07251 2.10003 Alpha virt. eigenvalues -- 2.14365 2.16644 2.18030 2.19668 2.21352 Alpha virt. eigenvalues -- 2.24153 2.30822 2.34520 2.38990 2.43884 Alpha virt. eigenvalues -- 2.48624 2.50229 2.53347 2.61082 2.66761 Alpha virt. eigenvalues -- 2.70974 2.75150 2.80943 2.83912 2.89477 Alpha virt. eigenvalues -- 2.93818 3.01286 3.11008 3.30695 3.31246 Alpha virt. eigenvalues -- 3.33039 3.36182 4.31575 4.43040 4.50757 Alpha virt. eigenvalues -- 4.60963 4.75066 4.85657 4.95278 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.57156 -20.56351 -11.35742 -11.34756 -11.25047 1 1 C 1S 0.00000 0.00001 0.00259 -0.00004 -0.00089 2 2S 0.00000 0.00003 0.00021 -0.00021 -0.00030 3 2PX 0.00001 0.00001 0.00006 -0.00004 0.00008 4 2PY -0.00001 0.00000 -0.00006 0.00001 0.00004 5 2PZ 0.00002 0.00000 0.00008 -0.00003 -0.00006 6 3S -0.00005 -0.00024 0.00309 0.00197 0.00150 7 3PX 0.00011 0.00010 -0.00171 -0.00085 -0.00049 8 3PY 0.00002 -0.00001 -0.00010 0.00025 0.00009 9 3PZ -0.00002 0.00002 -0.00016 -0.00018 -0.00005 10 4XX 0.00001 0.00000 -0.00042 0.00001 -0.00005 11 4YY -0.00003 0.00001 -0.00011 -0.00005 -0.00007 12 4ZZ -0.00003 0.00001 -0.00019 -0.00005 -0.00005 13 4XY 0.00003 0.00000 0.00011 -0.00003 -0.00002 14 4XZ -0.00002 0.00000 -0.00019 0.00003 0.00003 15 4YZ 0.00001 0.00000 0.00012 -0.00001 -0.00006 16 2 C 1S -0.00001 0.00000 0.99588 0.00026 -0.00307 17 2S 0.00045 0.00000 0.02647 -0.00020 -0.00002 18 2PX 0.00001 -0.00002 -0.00028 0.00021 -0.00001 19 2PY -0.00001 0.00000 0.00037 -0.00001 -0.00004 20 2PZ 0.00000 0.00000 -0.00045 0.00006 0.00006 21 3S -0.00014 0.00000 -0.00915 -0.00027 0.00453 22 3PX 0.00006 0.00025 -0.00070 -0.00208 -0.00312 23 3PY -0.00039 -0.00001 0.00270 -0.00021 -0.00119 24 3PZ 0.00048 0.00006 -0.00323 -0.00053 0.00089 25 4XX -0.00009 0.00001 -0.00151 0.00000 -0.00032 26 4YY -0.00031 0.00000 -0.00155 -0.00002 -0.00028 27 4ZZ -0.00041 0.00001 -0.00133 -0.00005 -0.00027 28 4XY 0.00011 0.00000 -0.00013 0.00004 -0.00016 29 4XZ -0.00013 0.00000 0.00026 -0.00003 0.00014 30 4YZ 0.00036 0.00001 -0.00089 -0.00008 0.00013 31 3 C 1S 0.00000 0.00000 0.00278 0.00320 0.99582 32 2S 0.00000 0.00001 0.00032 0.00038 0.02929 33 2PX -0.00001 0.00003 -0.00002 0.00000 0.00001 34 2PY -0.00002 0.00001 -0.00010 0.00002 0.00023 35 2PZ 0.00002 0.00002 0.00009 -0.00005 -0.00013 36 3S -0.00003 -0.00007 0.00249 0.00253 -0.01935 37 3PX -0.00020 0.00014 0.00210 -0.00164 0.00014 38 3PY -0.00007 -0.00008 0.00089 0.00085 -0.00132 39 3PZ -0.00004 -0.00006 -0.00027 0.00084 0.00151 40 4XX 0.00002 -0.00004 -0.00031 -0.00043 -0.00167 41 4YY -0.00004 0.00000 -0.00023 -0.00011 -0.00167 42 4ZZ -0.00004 -0.00004 -0.00024 -0.00012 -0.00167 43 4XY -0.00001 -0.00002 -0.00017 0.00001 -0.00002 44 4XZ 0.00002 -0.00003 0.00013 -0.00020 -0.00001 45 4YZ 0.00002 -0.00001 0.00022 0.00009 0.00008 46 4 C 1S 0.00001 -0.00001 -0.00032 0.99593 -0.00343 47 2S 0.00004 0.00043 -0.00015 0.02673 0.00012 48 2PX 0.00001 0.00000 -0.00007 -0.00007 0.00014 49 2PY 0.00002 0.00000 0.00000 -0.00031 0.00008 50 2PZ -0.00001 0.00001 -0.00002 -0.00041 0.00009 51 3S -0.00032 -0.00002 0.00110 -0.01031 0.00279 52 3PX -0.00008 0.00038 0.00041 -0.00244 0.00281 53 3PY 0.00010 0.00043 -0.00078 -0.00308 -0.00137 54 3PZ 0.00010 0.00046 -0.00011 -0.00287 0.00057 55 4XX 0.00001 -0.00021 0.00001 -0.00136 -0.00037 56 4YY 0.00001 -0.00027 -0.00003 -0.00131 -0.00015 57 4ZZ 0.00001 -0.00035 -0.00004 -0.00142 -0.00016 58 4XY 0.00000 -0.00021 0.00000 0.00016 0.00010 59 4XZ -0.00001 -0.00025 0.00002 0.00058 -0.00014 60 4YZ 0.00000 -0.00029 -0.00002 0.00072 0.00003 61 5 C 1S 0.00000 0.00000 0.00000 0.00267 -0.00076 62 2S -0.00001 0.00002 0.00001 0.00008 -0.00044 63 2PX 0.00000 0.00001 -0.00003 0.00002 -0.00012 64 2PY -0.00001 0.00002 0.00001 0.00003 0.00005 65 2PZ -0.00001 0.00002 0.00000 0.00006 -0.00007 66 3S 0.00008 -0.00023 0.00008 0.00432 0.00213 67 3PX 0.00002 -0.00015 0.00008 0.00156 0.00056 68 3PY 0.00006 0.00011 -0.00024 -0.00145 -0.00073 69 3PZ 0.00002 0.00001 -0.00007 -0.00051 0.00004 70 4XX 0.00000 0.00001 -0.00001 -0.00013 -0.00010 71 4YY -0.00001 -0.00002 0.00002 -0.00046 -0.00006 72 4ZZ 0.00001 -0.00003 0.00000 -0.00021 -0.00011 73 4XY 0.00000 -0.00003 0.00000 0.00008 -0.00002 74 4XZ 0.00000 0.00000 -0.00001 -0.00002 0.00001 75 4YZ 0.00000 -0.00002 0.00002 -0.00023 0.00007 76 6 H 1S -0.00001 0.00001 0.00001 -0.00009 -0.00005 77 2S 0.00000 -0.00007 0.00007 0.00020 0.00030 78 7 H 1S -0.00001 0.00002 0.00002 -0.00019 -0.00011 79 2S -0.00002 -0.00002 0.00001 0.00026 -0.00043 80 8 H 1S 0.00002 0.00001 -0.00008 -0.00015 -0.00013 81 2S -0.00013 0.00001 0.00027 -0.00030 -0.00021 82 9 O 1S -0.00007 0.99469 0.00003 -0.00027 -0.00005 83 2S -0.00005 0.02094 0.00015 0.00061 -0.00030 84 2PX 0.00000 0.00071 0.00002 0.00007 -0.00007 85 2PY 0.00000 0.00082 0.00000 0.00012 -0.00003 86 2PZ 0.00000 0.00095 0.00002 0.00016 -0.00004 87 3S 0.00026 0.00457 -0.00088 -0.00309 0.00101 88 3PX 0.00006 -0.00002 -0.00026 -0.00072 -0.00003 89 3PY 0.00005 -0.00001 -0.00004 -0.00091 0.00049 90 3PZ 0.00004 -0.00001 -0.00018 -0.00127 0.00025 91 4XX -0.00002 -0.00389 0.00007 0.00016 -0.00014 92 4YY -0.00003 -0.00388 0.00012 0.00014 -0.00013 93 4ZZ -0.00003 -0.00394 0.00009 0.00013 -0.00019 94 4XY 0.00001 0.00000 -0.00002 -0.00002 -0.00001 95 4XZ 0.00000 0.00020 -0.00002 -0.00023 0.00006 96 4YZ 0.00000 0.00023 0.00000 -0.00026 0.00013 97 10 H 1S 0.00000 0.00000 -0.00010 0.00000 0.00031 98 2S -0.00005 -0.00007 0.00038 0.00029 0.00258 99 11 H 1S 0.00001 0.00001 -0.00013 -0.00020 0.00027 100 2S -0.00001 0.00000 0.00008 -0.00041 0.00255 101 12 O 1S 0.99469 0.00006 -0.00024 -0.00006 0.00000 102 2S 0.02094 0.00000 0.00070 -0.00023 -0.00008 103 2PX 0.00030 0.00000 0.00005 0.00010 -0.00001 104 2PY -0.00091 0.00000 -0.00015 0.00003 0.00002 105 2PZ 0.00108 0.00001 0.00018 -0.00007 -0.00002 106 3S 0.00456 0.00005 -0.00340 0.00056 -0.00022 107 3PX -0.00001 -0.00002 -0.00041 -0.00007 0.00049 108 3PY 0.00002 -0.00002 0.00118 0.00001 0.00008 109 3PZ -0.00003 0.00000 -0.00139 0.00022 -0.00003 110 4XX -0.00389 0.00000 0.00024 -0.00012 0.00006 111 4YY -0.00396 0.00001 0.00025 -0.00027 -0.00006 112 4ZZ -0.00389 0.00001 0.00017 -0.00021 -0.00003 113 4XY -0.00002 0.00001 0.00003 0.00001 -0.00004 114 4XZ 0.00006 0.00000 -0.00007 0.00000 0.00007 115 4YZ -0.00029 0.00000 0.00035 -0.00007 -0.00010 116 13 H 1S 0.00000 0.00001 -0.00006 -0.00007 -0.00005 117 2S -0.00006 0.00000 0.00015 0.00001 0.00016 118 14 H 1S 0.00001 0.00001 -0.00014 -0.00006 -0.00005 119 2S -0.00002 0.00001 0.00022 -0.00012 -0.00029 120 15 H 1S 0.00001 0.00001 -0.00013 -0.00007 -0.00006 121 2S -0.00003 0.00001 0.00011 0.00005 -0.00018 6 7 8 9 10 O O O O O Eigenvalues -- -11.23603 -11.23081 -1.39676 -1.38347 -1.07298 1 1 C 1S 0.99571 0.00006 -0.01545 0.00701 -0.06718 2 2S 0.02886 -0.00005 0.02909 -0.01335 0.12594 3 2PX -0.00032 -0.00001 -0.02010 0.00903 -0.03806 4 2PY -0.00005 0.00001 0.00700 -0.00350 -0.00441 5 2PZ 0.00004 -0.00001 -0.01055 0.00497 0.00076 6 3S -0.01601 0.00019 0.00630 -0.00274 0.10294 7 3PX 0.00131 -0.00014 0.00387 -0.00195 -0.00187 8 3PY -0.00010 -0.00006 0.00547 -0.00264 -0.00133 9 3PZ 0.00021 0.00013 -0.00580 0.00254 0.00115 10 4XX -0.00190 0.00002 0.00496 -0.00228 0.00596 11 4YY -0.00188 -0.00001 0.00007 -0.00015 0.00203 12 4ZZ -0.00188 -0.00002 0.00104 -0.00049 0.00179 13 4XY 0.00002 0.00000 -0.00214 0.00098 -0.00013 14 4XZ -0.00003 0.00000 0.00323 -0.00141 0.00065 15 4YZ 0.00000 0.00001 -0.00112 0.00053 0.00071 16 2 C 1S -0.00289 0.00002 -0.10326 0.04487 -0.06846 17 2S 0.00007 0.00012 0.19701 -0.08556 0.14217 18 2PX -0.00004 0.00004 -0.03644 0.01081 -0.01241 19 2PY -0.00005 0.00000 0.09260 -0.04696 -0.09517 20 2PZ 0.00006 0.00000 -0.10981 0.05437 0.10883 21 3S 0.00355 -0.00110 0.06680 -0.02584 0.08912 22 3PX 0.00279 0.00048 0.00371 -0.00379 0.00708 23 3PY -0.00002 0.00012 -0.02099 0.00956 -0.02209 24 3PZ 0.00035 -0.00028 0.02557 -0.00940 0.02732 25 4XX -0.00050 -0.00005 -0.01133 0.00588 0.01609 26 4YY -0.00017 0.00005 0.00165 -0.00106 -0.00418 27 4ZZ -0.00021 0.00001 0.00831 -0.00403 -0.00537 28 4XY 0.00007 0.00002 -0.00633 0.00367 0.00726 29 4XZ -0.00013 0.00001 0.00772 -0.00415 -0.00554 30 4YZ 0.00007 0.00001 -0.02314 0.01046 -0.00033 31 3 C 1S 0.00080 0.00059 -0.02446 -0.00904 -0.14179 32 2S -0.00020 -0.00044 0.04552 0.01795 0.26316 33 2PX -0.00011 0.00008 0.00314 -0.02777 0.00519 34 2PY 0.00002 -0.00015 0.01617 -0.00469 0.02902 35 2PZ -0.00004 -0.00002 -0.01985 -0.00449 -0.01480 36 3S 0.00065 0.00248 0.01400 0.00066 0.24710 37 3PX 0.00110 -0.00056 -0.01106 0.00452 0.00087 38 3PY 0.00002 0.00090 -0.00205 -0.00998 0.00583 39 3PZ 0.00017 -0.00045 -0.00713 -0.00398 -0.00360 40 4XX -0.00007 -0.00004 0.00452 0.00479 0.00748 41 4YY -0.00006 -0.00012 0.00211 -0.00105 0.00515 42 4ZZ -0.00005 -0.00011 0.00235 -0.00001 0.00520 43 4XY 0.00004 -0.00001 0.00239 -0.00228 -0.00015 44 4XZ -0.00005 0.00005 -0.00124 0.00489 -0.00069 45 4YZ -0.00004 0.00000 -0.00326 0.00085 -0.00032 46 4 C 1S -0.00003 -0.00300 -0.05039 -0.10090 -0.06313 47 2S -0.00015 0.00008 0.09640 0.19300 0.13158 48 2PX -0.00003 0.00003 -0.02256 -0.07722 0.09315 49 2PY 0.00001 0.00001 -0.03658 -0.08723 0.04793 50 2PZ -0.00001 0.00006 -0.04226 -0.10080 0.08345 51 3S 0.00112 0.00310 0.02750 0.06577 0.07719 52 3PX 0.00069 -0.00190 0.00513 0.01594 0.01483 53 3PY -0.00041 0.00231 0.01288 0.01663 0.01868 54 3PZ 0.00000 0.00049 0.00773 0.02239 0.02175 55 4XX 0.00000 -0.00027 -0.00016 -0.00511 0.00999 56 4YY -0.00005 -0.00045 -0.00058 -0.00072 0.00132 57 4ZZ -0.00005 -0.00021 0.00132 0.00372 -0.00537 58 4XY 0.00000 0.00014 0.00578 0.01305 -0.01181 59 4XZ 0.00002 0.00003 0.00689 0.01597 0.00156 60 4YZ 0.00001 -0.00017 0.00802 0.01888 -0.00165 61 5 C 1S -0.00007 0.99571 -0.00844 -0.01498 -0.06085 62 2S -0.00003 0.02887 0.01601 0.02860 0.11384 63 2PX -0.00001 0.00021 0.00390 0.00391 0.02473 64 2PY 0.00000 -0.00022 -0.00986 -0.02051 -0.02609 65 2PZ 0.00000 0.00003 -0.00556 -0.01096 -0.00307 66 3S 0.00020 -0.01608 0.00083 0.00512 0.09419 67 3PX -0.00002 -0.00060 -0.00357 -0.00811 0.00250 68 3PY -0.00011 0.00109 -0.00021 0.00094 -0.00004 69 3PZ -0.00008 0.00032 -0.00138 -0.00414 0.00181 70 4XX -0.00001 -0.00186 0.00020 -0.00022 0.00287 71 4YY 0.00000 -0.00190 0.00243 0.00512 0.00438 72 4ZZ -0.00001 -0.00189 0.00049 0.00129 0.00185 73 4XY 0.00001 -0.00001 -0.00088 -0.00153 -0.00205 74 4XZ 0.00001 0.00001 -0.00062 -0.00063 -0.00103 75 4YZ 0.00001 -0.00003 0.00155 0.00341 0.00043 76 6 H 1S -0.00001 0.00017 0.00358 0.00702 0.02788 77 2S 0.00000 0.00241 -0.00076 -0.00133 0.00194 78 7 H 1S -0.00001 0.00018 0.00285 0.00495 0.03662 79 2S 0.00003 0.00265 0.00016 0.00061 0.00574 80 8 H 1S 0.00001 0.00016 0.00388 0.00432 0.03760 81 2S 0.00002 0.00266 0.00341 -0.00036 0.00378 82 9 O 1S 0.00001 -0.00001 -0.07765 -0.17862 0.05006 83 2S 0.00004 -0.00011 0.16991 0.39183 -0.11400 84 2PX 0.00001 0.00000 0.02730 0.05801 0.01263 85 2PY 0.00000 -0.00002 0.03016 0.06727 -0.00040 86 2PZ 0.00000 -0.00002 0.03468 0.07921 0.00643 87 3S -0.00029 0.00015 0.16355 0.37602 -0.11678 88 3PX -0.00017 0.00037 0.01198 0.02389 0.00757 89 3PY 0.00001 -0.00019 0.01206 0.02789 0.00190 90 3PZ -0.00006 0.00011 0.01474 0.03288 0.00571 91 4XX 0.00000 0.00001 0.00073 0.00148 -0.00026 92 4YY 0.00003 -0.00006 0.00108 0.00310 -0.00154 93 4ZZ 0.00002 -0.00004 0.00229 0.00560 -0.00042 94 4XY -0.00001 0.00000 0.00305 0.00618 0.00071 95 4XZ -0.00001 0.00010 0.00317 0.00702 0.00041 96 4YZ 0.00001 0.00006 0.00346 0.00812 -0.00071 97 10 H 1S -0.00005 -0.00002 0.00876 0.00531 0.07806 98 2S -0.00027 0.00032 -0.00111 -0.00148 0.00838 99 11 H 1S -0.00009 -0.00014 0.00795 0.00309 0.08544 100 2S -0.00024 -0.00010 0.00117 0.00197 0.01170 101 12 O 1S -0.00001 0.00001 -0.17614 0.08271 0.05677 102 2S -0.00012 0.00002 0.38591 -0.18092 -0.12893 103 2PX -0.00003 0.00001 0.02331 -0.01342 -0.01118 104 2PY 0.00001 0.00000 -0.07512 0.03405 -0.00928 105 2PZ -0.00002 0.00000 0.08868 -0.04051 0.01104 106 3S 0.00015 0.00002 0.37125 -0.17685 -0.13523 107 3PX -0.00029 -0.00004 0.00969 -0.00480 -0.00342 108 3PY -0.00015 -0.00006 -0.03230 0.01425 -0.00627 109 3PZ 0.00016 0.00003 0.03746 -0.01890 0.00770 110 4XX -0.00003 -0.00001 -0.00241 0.00116 -0.00185 111 4YY -0.00004 0.00002 0.00457 -0.00181 -0.00002 112 4ZZ -0.00001 0.00003 0.00752 -0.00353 0.00005 113 4XY 0.00003 0.00001 -0.00279 0.00147 0.00048 114 4XZ -0.00001 0.00000 0.00323 -0.00145 -0.00082 115 4YZ -0.00012 0.00000 -0.01031 0.00484 0.00001 116 13 H 1S 0.00017 0.00001 0.00695 -0.00335 0.03122 117 2S 0.00238 0.00004 -0.00126 0.00069 0.00190 118 14 H 1S 0.00018 -0.00002 0.00495 -0.00235 0.04090 119 2S 0.00263 -0.00006 0.00093 -0.00011 0.00701 120 15 H 1S 0.00018 -0.00002 0.00495 -0.00209 0.04132 121 2S 0.00259 -0.00003 0.00090 -0.00084 0.00686 11 12 13 14 15 O O O O O Eigenvalues -- -1.01799 -0.96961 -0.78366 -0.73015 -0.66621 1 1 C 1S -0.12731 -0.10834 0.05848 -0.01868 0.02010 2 2S 0.23560 0.20009 -0.10701 0.03368 -0.03200 3 2PX -0.03678 0.00059 -0.13775 0.08191 -0.10364 4 2PY 0.00167 0.00706 0.00441 -0.03558 0.09945 5 2PZ -0.00652 -0.00621 -0.02324 0.04799 -0.14401 6 3S 0.23366 0.21815 -0.15290 0.05043 -0.08266 7 3PX -0.00819 -0.00309 -0.03766 0.02078 -0.03131 8 3PY 0.00047 0.00043 0.00477 -0.01751 0.04884 9 3PZ -0.00071 -0.00100 -0.01172 0.02443 -0.06799 10 4XX 0.00728 0.00263 0.01025 -0.00747 0.01163 11 4YY 0.00526 0.00582 -0.00907 0.00608 -0.00910 12 4ZZ 0.00526 0.00600 -0.00847 0.00417 -0.00561 13 4XY -0.00025 0.00030 -0.00397 0.00269 -0.00101 14 4XZ 0.00057 -0.00089 0.00747 -0.00506 0.00466 15 4YZ 0.00010 -0.00044 0.00056 0.00159 -0.00766 16 2 C 1S -0.05817 -0.00188 -0.10341 0.08091 -0.01459 17 2S 0.12101 0.00463 0.22286 -0.18282 0.03603 18 2PX 0.10801 0.14428 -0.05213 0.00179 0.25551 19 2PY -0.04517 0.02849 -0.05262 -0.04628 0.09532 20 2PZ 0.06027 -0.00903 0.05215 0.04823 -0.09918 21 3S 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0.01623 0.01818 0.01296 83 2S 0.22231 -0.05268 0.29610 0.25459 0.00405 84 2PX -0.11753 0.15600 0.03006 -0.00098 -0.11990 85 2PY 0.17838 -0.11004 -0.04494 -0.00110 -0.12596 86 2PZ 0.05046 0.01733 -0.03051 -0.10678 -0.02601 87 3S -0.62227 0.29358 -1.03923 -1.04541 -0.37074 88 3PX 0.09015 -0.40300 -0.17196 -0.08920 0.16030 89 3PY -0.31739 0.46149 -0.18076 -0.30978 0.04941 90 3PZ -0.15406 0.07359 -0.19830 -0.04035 -0.11979 91 4XX 0.37948 -0.28421 -0.17889 -0.26248 0.12769 92 4YY -0.29709 0.08286 0.36459 0.02450 -0.09165 93 4ZZ 0.03829 0.16715 -0.04435 0.36897 -0.01262 94 4XY 0.06738 0.18532 -0.05477 0.14008 0.25878 95 4XZ 0.18484 -0.11456 0.33477 0.04382 -0.23583 96 4YZ -0.11788 -0.10369 -0.13539 -0.11578 0.09152 97 10 H 1S -0.07609 0.22326 -0.34126 -0.30323 -0.22442 98 2S 0.11402 -0.04217 -0.00158 -0.14589 -0.11788 99 11 H 1S -0.14151 0.21415 -0.18226 -0.32127 -0.12233 100 2S -0.03079 0.04952 0.05143 -0.05929 0.04739 101 12 O 1S 0.00510 -0.00529 0.01679 -0.03529 -0.01087 102 2S 0.11009 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1S 0.06050 0.04218 0.03832 -0.06868 -0.02623 81 2S -0.18794 0.09548 0.15572 -0.06347 -0.06337 82 9 O 1S 0.02293 -0.04278 -0.01982 0.00737 0.00836 83 2S 0.29101 -0.47496 -0.04442 0.04436 0.24142 84 2PX -0.04917 0.03697 0.09376 -0.09280 0.05071 85 2PY -0.06390 0.10051 0.07651 -0.08865 0.07857 86 2PZ -0.06584 0.05000 0.15715 0.00729 0.04654 87 3S -1.40614 2.32171 0.78815 -0.37815 -0.73534 88 3PX -0.04984 0.39260 0.09266 0.06285 -0.13059 89 3PY -0.22810 0.21187 0.08890 0.03241 -0.18312 90 3PZ -0.22220 0.42285 0.01285 -0.20211 -0.12616 91 4XX -0.10670 -0.31234 -0.11731 -0.10778 -0.06498 92 4YY 0.13142 -0.29472 0.16471 0.18427 0.12929 93 4ZZ 0.12546 0.30586 -0.09113 -0.06556 0.07220 94 4XY 0.03895 0.38492 0.20860 0.32444 -0.00397 95 4XZ -0.05844 -0.19668 -0.09523 0.00279 0.02866 96 4YZ 0.09652 -0.29501 -0.09573 -0.20798 -0.03835 97 10 H 1S -0.02792 -0.24180 -0.02450 0.10556 0.43583 98 2S 0.00349 -0.21599 0.07248 0.03169 0.03379 99 11 H 1S -0.21180 -0.10789 -0.11540 -0.08357 -0.09249 100 2S 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0.67589 34 2PY 0.70675 35 2PZ 0.70689 36 3S 0.66522 37 3PX 0.24242 38 3PY 0.41278 39 3PZ 0.40953 40 4XX 0.01342 41 4YY 0.02128 42 4ZZ 0.02228 43 4XY 0.00816 44 4XZ 0.00754 45 4YZ 0.00443 46 4 C 1S 1.99707 47 2S 0.70159 48 2PX 0.65880 49 2PY 0.64406 50 2PZ 0.51820 51 3S 0.39427 52 3PX 0.13094 53 3PY 0.13349 54 3PZ 0.14415 55 4XX 0.01874 56 4YY 0.01886 57 4ZZ 0.00570 58 4XY 0.01962 59 4XZ 0.01925 60 4YZ 0.01866 61 5 C 1S 1.99664 62 2S 0.62832 63 2PX 0.70486 64 2PY 0.68139 65 2PZ 0.70423 66 3S 0.67541 67 3PX 0.39964 68 3PY 0.30677 69 3PZ 0.40810 70 4XX 0.01922 71 4YY 0.01428 72 4ZZ 0.02220 73 4XY 0.01265 74 4XZ 0.00664 75 4YZ 0.00429 76 6 H 1S 0.51769 77 2S 0.27878 78 7 H 1S 0.51282 79 2S 0.27867 80 8 H 1S 0.51323 81 2S 0.27419 82 9 O 1S 1.99557 83 2S 0.90579 84 2PX 1.01702 85 2PY 0.97808 86 2PZ 0.83327 87 3S 0.97450 88 3PX 0.66323 89 3PY 0.63147 90 3PZ 0.56375 91 4XX 0.00430 92 4YY 0.00545 93 4ZZ 0.00935 94 4XY 0.00624 95 4XZ 0.00503 96 4YZ 0.00590 97 10 H 1S 0.50816 98 2S 0.24401 99 11 H 1S 0.50926 100 2S 0.24981 101 12 O 1S 1.99557 102 2S 0.90538 103 2PX 1.12821 104 2PY 0.84688 105 2PZ 0.85292 106 3S 0.98157 107 3PX 0.72652 108 3PY 0.57334 109 3PZ 0.54668 110 4XX 0.00188 111 4YY 0.00801 112 4ZZ 0.01105 113 4XY 0.00312 114 4XZ 0.00384 115 4YZ 0.00802 116 13 H 1S 0.51685 117 2S 0.27355 118 14 H 1S 0.51189 119 2S 0.27323 120 15 H 1S 0.51277 121 2S 0.27418 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.247155 0.359606 -0.104050 0.004023 -0.000211 0.000004 2 C 0.359606 4.417913 0.296570 -0.033626 0.001509 -0.000162 3 C -0.104050 0.296570 5.547924 0.295456 -0.102276 0.004812 4 C 0.004023 -0.033626 0.295456 4.399204 0.339767 -0.035127 5 C -0.000211 0.001509 -0.102276 0.339767 5.285918 0.380811 6 H 0.000004 -0.000162 0.004812 -0.035127 0.380811 0.478375 7 H 0.000000 0.000219 0.000325 -0.027496 0.371814 -0.017801 8 H 0.000171 0.001478 -0.000607 -0.028708 0.373293 -0.017815 9 O -0.000076 0.000486 -0.071488 0.554632 -0.069936 0.003461 10 H -0.001131 -0.020172 0.371598 -0.031159 0.003566 -0.000081 11 H -0.000601 -0.025688 0.369878 -0.028386 0.003976 -0.000073 12 O -0.063847 0.550585 -0.093982 0.015214 -0.003631 0.000065 13 H 0.381387 -0.035702 0.004894 -0.000083 0.000006 0.000000 14 H 0.376632 -0.030466 0.001552 -0.000193 0.000040 0.000000 15 H 0.378091 -0.031291 0.001913 -0.000108 -0.000007 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000171 -0.000076 -0.001131 -0.000601 -0.063847 2 C 0.000219 0.001478 0.000486 -0.020172 -0.025688 0.550585 3 C 0.000325 -0.000607 -0.071488 0.371598 0.369878 -0.093982 4 C -0.027496 -0.028708 0.554632 -0.031159 -0.028386 0.015214 5 C 0.371814 0.373293 -0.069936 0.003566 0.003976 -0.003631 6 H -0.017801 -0.017815 0.003461 -0.000081 -0.000073 0.000065 7 H 0.484390 -0.021294 0.001097 -0.000153 0.000266 0.000125 8 H -0.021294 0.475484 0.001522 0.000028 -0.000505 0.004397 9 O 0.001097 0.001522 8.174312 0.004564 0.001594 -0.001229 10 H -0.000153 0.000028 0.004564 0.437928 -0.014004 0.001127 11 H 0.000266 -0.000505 0.001594 -0.014004 0.451038 0.001520 12 O 0.000125 0.004397 -0.001229 0.001127 0.001520 8.176860 13 H 0.000000 -0.000005 0.000001 -0.000065 -0.000040 0.003442 14 H -0.000004 -0.000023 0.000000 0.000211 -0.000039 0.001016 15 H 0.000000 -0.000001 0.000004 -0.000087 0.000134 0.001324 13 14 15 1 C 0.381387 0.376632 0.378091 2 C -0.035702 -0.030466 -0.031291 3 C 0.004894 0.001552 0.001913 4 C -0.000083 -0.000193 -0.000108 5 C 0.000006 0.000040 -0.000007 6 H 0.000000 0.000000 0.000000 7 H 0.000000 -0.000004 0.000000 8 H -0.000005 -0.000023 -0.000001 9 O 0.000001 0.000000 0.000004 10 H -0.000065 0.000211 -0.000087 11 H -0.000040 -0.000039 0.000134 12 O 0.003442 0.001016 0.001324 13 H 0.472188 -0.017400 -0.018226 14 H -0.017400 0.475836 -0.022039 15 H -0.018226 -0.022039 0.477249 Mulliken charges: 1 1 C -0.577153 2 C 0.548739 3 C -0.522517 4 C 0.576588 5 C -0.584639 6 H 0.203531 7 H 0.208512 8 H 0.212583 9 O -0.598943 10 H 0.247831 11 H 0.240930 12 O -0.592985 13 H 0.209604 14 H 0.214878 15 H 0.213042 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060370 2 C 0.548739 3 C -0.033757 4 C 0.576588 5 C 0.039987 9 O -0.598943 12 O -0.592985 Electronic spatial extent (au): = 860.3974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1006 Y= -0.2003 Z= 5.6733 Tot= 6.4684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8174 YY= -43.7853 ZZ= -43.9955 XY= -7.3384 XZ= -1.8382 YZ= 0.4549 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3820 YY= -0.5859 ZZ= -0.7961 XY= -7.3384 XZ= -1.8382 YZ= 0.4549 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.7010 YYY= -1.7667 ZZZ= 4.5838 XYY= 2.9987 XXY= 7.7227 XXZ= 10.2440 XZZ= -0.3542 YZZ= -1.0159 YYZ= 3.3559 XYZ= 5.8960 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -742.5179 YYYY= -187.1157 ZZZZ= -148.7577 XXXY= -16.9485 XXXZ= -11.6039 YYYX= -3.7387 YYYZ= -1.6215 ZZZX= 1.6302 ZZZY= 2.2184 XXYY= -163.0376 XXZZ= -154.1894 YYZZ= -62.3727 XXYZ= -5.8862 YYXZ= -1.3191 ZZXY= -2.6393 N-N= 2.947421123063D+02 E-N=-1.395502943912D+03 KE= 3.428467635478D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.571555 29.148950 2 O -20.563511 29.149052 3 O -11.357424 16.012183 4 O -11.347564 16.012579 5 O -11.250475 16.003008 6 O -11.236026 16.001410 7 O -11.230813 16.001405 8 O -1.396764 2.561639 9 O -1.383467 2.634937 10 O -1.072977 1.537261 11 O -1.017989 1.429249 12 O -0.969612 1.360380 13 O -0.783660 1.768983 14 O -0.730153 1.897394 15 O -0.666207 1.392222 16 O -0.660527 1.618751 17 O -0.654903 1.351157 18 O -0.609341 1.521148 19 O -0.603988 1.490028 20 O -0.587952 1.095240 21 O -0.559365 1.243821 22 O -0.551035 1.240693 23 O -0.536980 1.215975 24 O -0.501277 1.714796 25 O -0.491064 1.760693 26 O -0.437161 2.143286 27 O -0.415321 2.117143 28 V 0.142002 1.549676 29 V 0.148758 1.611802 30 V 0.229147 0.866769 31 V 0.266122 0.896338 32 V 0.288486 0.880791 33 V 0.297970 0.926354 34 V 0.315410 0.980218 35 V 0.318511 0.867911 36 V 0.328852 0.918816 37 V 0.334656 0.870657 38 V 0.380586 1.471343 39 V 0.405631 1.642614 40 V 0.451577 1.395810 41 V 0.469970 1.519638 42 V 0.500433 1.571842 43 V 0.526540 1.573508 44 V 0.717564 1.973478 45 V 0.750795 1.967789 46 V 0.756321 2.098733 47 V 0.763304 1.894567 48 V 0.777742 2.046296 49 V 0.806438 2.215398 50 V 0.828431 2.192815 51 V 0.869349 2.526785 52 V 0.899492 2.274417 53 V 0.933189 2.399288 54 V 0.937206 2.946515 55 V 0.937865 2.742953 56 V 0.983340 2.361370 57 V 1.002622 2.396287 58 V 1.072413 2.591305 59 V 1.077046 2.704649 60 V 1.089045 2.772978 61 V 1.108809 2.457482 62 V 1.131692 2.690442 63 V 1.139544 2.723230 64 V 1.160729 2.534303 65 V 1.172042 2.554729 66 V 1.176058 2.637597 67 V 1.201677 2.791493 68 V 1.225711 2.755368 69 V 1.228318 2.729639 70 V 1.233816 2.597680 71 V 1.301388 3.434049 72 V 1.356282 3.048157 73 V 1.367114 3.196799 74 V 1.392880 2.962862 75 V 1.510471 2.674941 76 V 1.599089 2.493087 77 V 1.659147 2.591165 78 V 1.678923 2.621252 79 V 1.733988 2.749814 80 V 1.772760 2.907590 81 V 1.827126 2.837782 82 V 1.862928 2.881029 83 V 1.914687 2.848961 84 V 2.029757 3.173143 85 V 2.060297 3.070463 86 V 2.072511 3.100072 87 V 2.100025 3.107363 88 V 2.143655 3.048269 89 V 2.166441 3.074783 90 V 2.180298 3.296116 91 V 2.196681 3.152793 92 V 2.213524 3.099183 93 V 2.241531 3.245488 94 V 2.308221 3.307751 95 V 2.345205 3.458721 96 V 2.389898 3.510374 97 V 2.438837 3.564843 98 V 2.486241 3.603708 99 V 2.502287 3.621212 100 V 2.533474 3.585623 101 V 2.610823 3.865559 102 V 2.667613 3.765870 103 V 2.709740 3.806227 104 V 2.751498 3.880109 105 V 2.809431 4.144358 106 V 2.839125 4.176251 107 V 2.894768 3.868924 108 V 2.938176 3.917221 109 V 3.012862 4.494814 110 V 3.110085 4.550794 111 V 3.306952 4.997050 112 V 3.312464 5.116972 113 V 3.330389 4.642749 114 V 3.361819 4.573499 115 V 4.315746 10.509193 116 V 4.430405 10.559729 117 V 4.507574 10.483115 118 V 4.609633 10.474633 119 V 4.750660 10.410752 120 V 4.856570 10.517101 121 V 4.952775 10.461357 Total kinetic energy from orbitals= 3.428467635478D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: 2,​4-​Pentanedione Storage needed: 44734 in NPA, 59167 in NBO ( 33553157 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99935 -11.09577 2 C 1 S Val( 2S) 1.12621 -0.32179 3 C 1 S Ryd( 3S) 0.00039 1.50099 4 C 1 S Ryd( 4S) 0.00001 4.65321 5 C 1 px Val( 2p) 1.10775 -0.07965 6 C 1 px Ryd( 3p) 0.00171 0.76976 7 C 1 py Val( 2p) 1.25191 -0.10118 8 C 1 py Ryd( 3p) 0.00151 0.84943 9 C 1 pz Val( 2p) 1.24307 -0.09990 10 C 1 pz Ryd( 3p) 0.00186 0.84217 11 C 1 dxy Ryd( 3d) 0.00061 2.28670 12 C 1 dxz Ryd( 3d) 0.00088 2.36589 13 C 1 dyz Ryd( 3d) 0.00080 2.30503 14 C 1 dx2y2 Ryd( 3d) 0.00185 2.51169 15 C 1 dz2 Ryd( 3d) 0.00166 2.46008 16 C 2 S Cor( 1S) 1.99938 -11.22396 17 C 2 S Val( 2S) 0.86033 -0.18057 18 C 2 S Ryd( 3S) 0.00548 1.30742 19 C 2 S Ryd( 4S) 0.00014 4.19266 20 C 2 px Val( 2p) 0.98534 -0.02126 21 C 2 px Ryd( 3p) 0.00365 1.06355 22 C 2 py Val( 2p) 0.68670 0.02700 23 C 2 py Ryd( 3p) 0.00900 0.88046 24 C 2 pz Val( 2p) 0.70483 0.03720 25 C 2 pz Ryd( 3p) 0.01135 0.89065 26 C 2 dxy Ryd( 3d) 0.00181 2.47940 27 C 2 dxz Ryd( 3d) 0.00234 2.58431 28 C 2 dyz Ryd( 3d) 0.00108 2.73180 29 C 2 dx2y2 Ryd( 3d) 0.00183 2.58854 30 C 2 dz2 Ryd( 3d) 0.00215 2.56433 31 C 3 S Cor( 1S) 1.99913 -11.10345 32 C 3 S Val( 2S) 1.08450 -0.31080 33 C 3 S Ryd( 3S) 0.00063 1.65170 34 C 3 S Ryd( 4S) 0.00002 4.71762 35 C 3 px Val( 2p) 1.08229 -0.09486 36 C 3 px Ryd( 3p) 0.00275 0.87449 37 C 3 py Val( 2p) 1.22715 -0.11515 38 C 3 py Ryd( 3p) 0.00336 0.97323 39 C 3 pz Val( 2p) 1.22171 -0.11293 40 C 3 pz Ryd( 3p) 0.00289 0.96180 41 C 3 dxy Ryd( 3d) 0.00108 2.40694 42 C 3 dxz Ryd( 3d) 0.00089 2.42783 43 C 3 dyz Ryd( 3d) 0.00072 2.32058 44 C 3 dx2y2 Ryd( 3d) 0.00143 2.55174 45 C 3 dz2 Ryd( 3d) 0.00173 2.52247 46 C 4 S Cor( 1S) 1.99938 -11.21328 47 C 4 S Val( 2S) 0.85629 -0.16783 48 C 4 S Ryd( 3S) 0.00674 1.29348 49 C 4 S Ryd( 4S) 0.00017 4.38471 50 C 4 px Val( 2p) 0.86179 0.01626 51 C 4 px Ryd( 3p) 0.00768 0.98285 52 C 4 py Val( 2p) 0.83448 0.01812 53 C 4 py Ryd( 3p) 0.00878 0.97274 54 C 4 pz Val( 2p) 0.68143 0.03879 55 C 4 pz Ryd( 3p) 0.01102 0.88604 56 C 4 dxy Ryd( 3d) 0.00175 2.61549 57 C 4 dxz Ryd( 3d) 0.00152 2.60324 58 C 4 dyz Ryd( 3d) 0.00144 2.65069 59 C 4 dx2y2 Ryd( 3d) 0.00247 2.58244 60 C 4 dz2 Ryd( 3d) 0.00194 2.53525 61 C 5 S Cor( 1S) 1.99934 -11.09027 62 C 5 S Val( 2S) 1.12633 -0.31672 63 C 5 S Ryd( 3S) 0.00030 1.49767 64 C 5 S Ryd( 4S) 0.00001 4.66149 65 C 5 px Val( 2p) 1.23486 -0.09278 66 C 5 px Ryd( 3p) 0.00227 0.86902 67 C 5 py Val( 2p) 1.13773 -0.08118 68 C 5 py Ryd( 3p) 0.00141 0.76490 69 C 5 pz Val( 2p) 1.23229 -0.09401 70 C 5 pz Ryd( 3p) 0.00128 0.83448 71 C 5 dxy Ryd( 3d) 0.00167 2.50580 72 C 5 dxz Ryd( 3d) 0.00096 2.31071 73 C 5 dyz Ryd( 3d) 0.00048 2.30413 74 C 5 dx2y2 Ryd( 3d) 0.00091 2.34146 75 C 5 dz2 Ryd( 3d) 0.00179 2.49856 76 H 6 S Val( 1S) 0.75433 0.18106 77 H 6 S Ryd( 2S) 0.00108 0.81531 78 H 7 S Val( 1S) 0.74983 0.16469 79 H 7 S Ryd( 2S) 0.00053 0.82851 80 H 8 S Val( 1S) 0.74798 0.17169 81 H 8 S Ryd( 2S) 0.00087 0.85170 82 O 9 S Cor( 1S) 1.99978 -20.28661 83 O 9 S Val( 2S) 1.69581 -1.14909 84 O 9 S Ryd( 3S) 0.00027 2.11089 85 O 9 S Ryd( 4S) 0.00006 3.68790 86 O 9 px Val( 2p) 1.75568 -0.41909 87 O 9 px Ryd( 3p) 0.00243 1.46290 88 O 9 py Val( 2p) 1.70402 -0.41029 89 O 9 py Ryd( 3p) 0.00160 1.45726 90 O 9 pz Val( 2p) 1.50991 -0.36056 91 O 9 pz Ryd( 3p) 0.00017 1.42785 92 O 9 dxy Ryd( 3d) 0.00349 2.29960 93 O 9 dxz Ryd( 3d) 0.00329 2.39578 94 O 9 dyz Ryd( 3d) 0.00378 2.47815 95 O 9 dx2y2 Ryd( 3d) 0.00239 2.22762 96 O 9 dz2 Ryd( 3d) 0.00494 2.17553 97 H 10 S Val( 1S) 0.72313 0.17759 98 H 10 S Ryd( 2S) 0.00115 0.82195 99 H 11 S Val( 1S) 0.73063 0.16725 100 H 11 S Ryd( 2S) 0.00071 0.82295 101 O 12 S Cor( 1S) 1.99977 -20.29503 102 O 12 S Val( 2S) 1.69656 -1.15697 103 O 12 S Ryd( 3S) 0.00023 2.03724 104 O 12 S Ryd( 4S) 0.00005 3.72852 105 O 12 px Val( 2p) 1.90361 -0.45699 106 O 12 px Ryd( 3p) 0.00337 1.47123 107 O 12 py Val( 2p) 1.52905 -0.37043 108 O 12 py Ryd( 3p) 0.00033 1.45412 109 O 12 pz Val( 2p) 1.54099 -0.38615 110 O 12 pz Ryd( 3p) 0.00025 1.47957 111 O 12 dxy Ryd( 3d) 0.00215 2.21243 112 O 12 dxz Ryd( 3d) 0.00282 2.26051 113 O 12 dyz Ryd( 3d) 0.00517 2.61515 114 O 12 dx2y2 Ryd( 3d) 0.00264 2.21764 115 O 12 dz2 Ryd( 3d) 0.00571 2.22843 116 H 13 S Val( 1S) 0.75056 0.18057 117 H 13 S Ryd( 2S) 0.00110 0.81169 118 H 14 S Val( 1S) 0.74554 0.16532 119 H 14 S Ryd( 2S) 0.00051 0.82427 120 H 15 S Val( 1S) 0.74749 0.16622 121 H 15 S Ryd( 2S) 0.00051 0.82332 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.73956 1.99935 4.72893 0.01128 6.73956 C 2 0.72459 1.99938 3.23720 0.03884 5.27541 C 3 -0.63025 1.99913 4.61564 0.01548 6.63025 C 4 0.72312 1.99938 3.23399 0.04352 5.27688 C 5 -0.74163 1.99934 4.73121 0.01108 6.74163 H 6 0.24459 0.00000 0.75433 0.00108 0.75541 H 7 0.24964 0.00000 0.74983 0.00053 0.75036 H 8 0.25114 0.00000 0.74798 0.00087 0.74886 O 9 -0.68759 1.99978 6.66542 0.02240 8.68759 H 10 0.27571 0.00000 0.72313 0.00115 0.72429 H 11 0.26866 0.00000 0.73063 0.00071 0.73134 O 12 -0.69272 1.99977 6.67022 0.02273 8.69272 H 13 0.24834 0.00000 0.75056 0.00110 0.75166 H 14 0.25396 0.00000 0.74554 0.00051 0.74604 H 15 0.25200 0.00000 0.74749 0.00051 0.74800 ======================================================================= * Total * 0.00000 13.99612 39.83210 0.17178 54.00000 Natural Population -------------------------------------------------------- Core 13.99612 ( 99.9723% of 14) Valence 39.83210 ( 99.5803% of 40) Natural Minimal Basis 53.82822 ( 99.6819% of 54) Natural Rydberg Basis 0.17178 ( 0.3181% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.13)2p( 3.60)3p( 0.01)3d( 0.01) C 2 [core]2S( 0.86)2p( 2.38)3S( 0.01)3p( 0.02)3d( 0.01) C 3 [core]2S( 1.08)2p( 3.53)3p( 0.01)3d( 0.01) C 4 [core]2S( 0.86)2p( 2.38)3S( 0.01)3p( 0.03)3d( 0.01) C 5 [core]2S( 1.13)2p( 3.60)3d( 0.01) H 6 1S( 0.75) H 7 1S( 0.75) H 8 1S( 0.75) O 9 [core]2S( 1.70)2p( 4.97)3d( 0.02) H 10 1S( 0.72) H 11 1S( 0.73) O 12 [core]2S( 1.70)2p( 4.97)3d( 0.02) H 13 1S( 0.75) H 14 1S( 0.75) H 15 1S( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 53.56156 0.43844 7 16 0 4 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99612 ( 99.972% of 14) Valence Lewis 39.56544 ( 98.914% of 40) ================== ============================ Total Lewis 53.56156 ( 99.188% of 54) ----------------------------------------------------- Valence non-Lewis 0.34604 ( 0.641% of 54) Rydberg non-Lewis 0.09240 ( 0.171% of 54) ================== ============================ Total non-Lewis 0.43844 ( 0.812% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99162) BD ( 1) C 1 - C 2 ( 50.41%) 0.7100* C 1 s( 26.69%)p 2.74( 73.19%)d 0.00( 0.12%) -0.0002 -0.5164 0.0120 -0.0006 0.8010 0.0140 -0.1398 -0.0074 0.2652 0.0109 0.0090 -0.0168 0.0005 -0.0265 0.0134 ( 49.59%) 0.7042* C 2 s( 35.99%)p 1.78( 63.88%)d 0.00( 0.13%) 0.0000 -0.5997 -0.0143 -0.0013 -0.7605 0.0007 0.1105 -0.0132 -0.2189 0.0132 0.0118 -0.0196 0.0013 -0.0244 0.0120 2. (1.98994) BD ( 1) C 1 - H 13 ( 62.40%) 0.7899* C 1 s( 25.10%)p 2.98( 74.80%)d 0.00( 0.11%) -0.0001 0.5010 0.0017 -0.0001 0.5615 0.0072 0.4324 -0.0106 -0.4954 0.0137 0.0179 -0.0204 -0.0184 0.0025 0.0017 ( 37.60%) 0.6132* H 13 s(100.00%) 1.0000 0.0010 3. (1.97714) BD ( 1) C 1 - H 14 ( 62.42%) 0.7901* C 1 s( 24.01%)p 3.16( 75.87%)d 0.00( 0.11%) -0.0001 0.4900 0.0037 -0.0002 0.0879 0.0195 0.2640 -0.0030 0.8252 -0.0045 -0.0018 0.0002 0.0166 -0.0025 0.0292 ( 37.58%) 0.6130* H 14 s(100.00%) 1.0000 0.0003 4. (1.97908) BD ( 1) C 1 - H 15 ( 62.36%) 0.7897* C 1 s( 24.20%)p 3.13( 75.69%)d 0.00( 0.11%) 0.0001 -0.4919 -0.0034 0.0002 -0.1810 -0.0188 0.8498 -0.0073 0.0395 -0.0029 0.0063 -0.0017 -0.0026 0.0286 0.0165 ( 37.64%) 0.6135* H 15 s(100.00%) -1.0000 -0.0003 5. (1.98025) BD ( 1) C 2 - C 3 ( 47.55%) 0.6895* C 2 s( 33.92%)p 1.94( 65.95%)d 0.00( 0.14%) 0.0001 0.5821 0.0164 -0.0007 -0.6183 0.0115 -0.3831 -0.0024 0.3611 0.0002 0.0234 -0.0236 -0.0139 0.0069 -0.0047 ( 52.45%) 0.7243* C 3 s( 25.71%)p 2.88( 74.18%)d 0.00( 0.11%) 0.0000 0.5070 -0.0071 0.0006 0.6136 0.0123 0.4460 0.0023 -0.4075 -0.0031 0.0222 -0.0195 -0.0144 0.0047 -0.0048 6. (1.99695) BD ( 1) C 2 - O 12 ( 33.15%) 0.5757* C 2 s( 30.04%)p 2.32( 69.75%)d 0.01( 0.20%) 0.0001 -0.5460 0.0479 0.0024 0.1776 0.0070 -0.5394 -0.0440 0.6085 0.0531 0.0132 -0.0132 0.0326 0.0188 -0.0164 ( 66.85%) 0.8176* O 12 s( 43.88%)p 1.27( 55.67%)d 0.01( 0.45%) 0.0000 -0.6624 0.0068 0.0025 -0.1614 -0.0029 0.4563 0.0058 -0.5677 -0.0068 0.0159 -0.0186 0.0538 0.0215 -0.0244 7. (1.98809) BD ( 2) C 2 - O 12 ( 28.16%) 0.5307* C 2 s( 0.01%)p99.99( 99.65%)d31.56( 0.34%) 0.0000 -0.0101 0.0025 0.0004 -0.0767 0.0060 0.7374 -0.0385 0.6666 -0.0303 -0.0136 -0.0065 -0.0075 -0.0256 -0.0497 ( 71.84%) 0.8476* O 12 s( 0.02%)p99.99( 99.53%)d27.85( 0.45%) 0.0000 -0.0127 0.0005 0.0003 -0.0814 0.0003 0.7561 -0.0020 0.6457 -0.0021 0.0135 0.0043 0.0109 0.0312 0.0567 8. (1.98684) BD ( 1) C 3 - C 4 ( 52.29%) 0.7231* C 3 s( 26.67%)p 2.74( 73.21%)d 0.00( 0.12%) 0.0001 0.5164 -0.0078 0.0009 -0.7764 -0.0114 0.2311 -0.0122 -0.2750 0.0035 -0.0161 0.0174 -0.0086 0.0204 -0.0105 ( 47.71%) 0.6907* C 4 s( 34.04%)p 1.93( 65.82%)d 0.00( 0.14%) 0.0000 0.5831 0.0195 -0.0001 0.7284 -0.0131 -0.2480 -0.0171 0.2562 -0.0007 -0.0131 0.0197 -0.0076 0.0254 -0.0110 9. (1.96984) BD ( 1) C 3 - H 10 ( 63.52%) 0.7970* C 3 s( 23.66%)p 3.22( 76.24%)d 0.00( 0.11%) 0.0002 -0.4864 -0.0054 0.0006 -0.1211 0.0025 0.8520 -0.0065 0.1462 -0.0208 0.0092 0.0033 -0.0118 0.0251 0.0139 ( 36.48%) 0.6040* H 10 s(100.00%) -1.0000 -0.0015 10. (1.97009) BD ( 1) C 3 - H 11 ( 63.17%) 0.7948* C 3 s( 23.95%)p 3.17( 75.94%)d 0.00( 0.11%) -0.0003 0.4893 0.0046 -0.0006 0.0635 -0.0009 0.1407 -0.0224 0.8574 -0.0020 0.0026 0.0052 0.0123 -0.0010 0.0304 ( 36.83%) 0.6068* H 11 s(100.00%) 1.0000 0.0012 11. (1.99216) BD ( 1) C 4 - C 5 ( 49.21%) 0.7015* C 4 s( 35.35%)p 1.82( 64.52%)d 0.00( 0.13%) 0.0000 0.5944 0.0133 0.0004 -0.3352 -0.0143 0.6818 -0.0022 0.2602 -0.0080 -0.0176 -0.0104 0.0188 -0.0204 -0.0094 ( 50.79%) 0.7127* C 5 s( 26.73%)p 2.74( 73.14%)d 0.00( 0.12%) 0.0002 0.5170 -0.0090 0.0009 0.3197 -0.0010 -0.7307 -0.0137 -0.3082 -0.0096 -0.0205 -0.0100 0.0164 -0.0178 -0.0112 12. (1.99724) BD ( 1) C 4 - O 9 ( 33.07%) 0.5750* C 4 s( 30.53%)p 2.27( 69.27%)d 0.01( 0.20%) 0.0001 -0.5501 0.0517 0.0018 0.4104 0.0341 0.4742 0.0349 0.5430 0.0465 -0.0268 -0.0221 -0.0265 0.0042 -0.0101 ( 66.93%) 0.8181* O 9 s( 44.15%)p 1.26( 55.42%)d 0.01( 0.44%) 0.0000 -0.6644 0.0070 0.0023 -0.3594 -0.0039 -0.4181 -0.0052 -0.5001 -0.0065 -0.0332 -0.0364 -0.0422 0.0047 -0.0120 13. (1.98856) BD ( 2) C 4 - O 9 ( 28.57%) 0.5345* C 4 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 -0.0036 -0.0006 0.0003 -0.4286 0.0289 -0.4943 0.0297 0.7518 -0.0410 0.0282 -0.0041 -0.0065 -0.0045 -0.0491 ( 71.43%) 0.8451* O 9 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.44%) 0.0000 -0.0067 -0.0006 -0.0003 -0.4415 0.0013 -0.4986 0.0014 0.7430 -0.0020 -0.0328 0.0048 0.0057 0.0043 0.0572 14. (1.99043) BD ( 1) C 5 - H 6 ( 62.22%) 0.7888* C 5 s( 24.98%)p 3.00( 74.91%)d 0.00( 0.11%) 0.0001 -0.4998 -0.0008 0.0002 0.7468 -0.0058 -0.1915 -0.0122 0.3928 -0.0122 0.0083 -0.0239 0.0043 -0.0203 0.0048 ( 37.78%) 0.6146* H 6 s(100.00%) -1.0000 -0.0009 15. (1.97700) BD ( 1) C 5 - H 7 ( 62.21%) 0.7887* C 5 s( 23.91%)p 3.18( 75.97%)d 0.00( 0.12%) -0.0001 0.4890 0.0029 -0.0003 -0.1433 -0.0096 -0.0787 0.0167 0.8559 -0.0021 0.0015 -0.0056 -0.0096 -0.0022 0.0319 ( 37.79%) 0.6147* H 7 s(100.00%) 1.0000 0.0004 16. (1.97923) BD ( 1) C 5 - H 8 ( 62.37%) 0.7897* C 5 s( 24.36%)p 3.10( 75.53%)d 0.00( 0.11%) -0.0001 0.4935 0.0028 -0.0002 0.5636 -0.0158 0.6488 0.0107 -0.1278 0.0041 0.0288 -0.0075 -0.0046 0.0015 -0.0151 ( 37.63%) 0.6134* H 8 s(100.00%) 1.0000 0.0009 17. (1.99935) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0003 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99938) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99913) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99938) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99934) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99977) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99977) CR ( 1) O 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.97803) LP ( 1) O 9 s( 55.79%)p 0.79( 44.14%)d 0.00( 0.06%) -0.0005 0.7469 0.0042 0.0013 -0.3220 -0.0028 -0.3801 -0.0031 -0.4396 -0.0040 -0.0137 -0.0135 -0.0159 0.0021 -0.0049 25. (1.92904) LP ( 2) O 9 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.21%) 0.0000 0.0027 -0.0004 -0.0001 -0.7543 0.0051 0.6548 -0.0036 -0.0089 -0.0002 -0.0048 -0.0233 0.0199 -0.0343 -0.0002 26. (1.97780) LP ( 1) O 12 s( 56.00%)p 0.78( 43.93%)d 0.00( 0.07%) -0.0005 0.7484 0.0039 0.0014 -0.1175 -0.0015 0.4235 0.0044 -0.4960 -0.0054 0.0058 -0.0065 0.0206 0.0101 -0.0098 27. (1.92612) LP ( 2) O 12 s( 0.04%)p99.99( 99.73%)d 4.95( 0.22%) 0.0000 0.0210 0.0027 0.0006 -0.9752 0.0067 -0.1902 0.0016 0.1002 -0.0017 0.0274 -0.0337 -0.0099 -0.0140 0.0056 28. (0.00268) RY*( 1) C 1 s( 0.01%)p99.99( 96.97%)d99.99( 3.01%) 0.0000 -0.0037 -0.0070 0.0092 0.0174 0.2437 0.0123 0.6400 -0.0126 -0.7072 -0.1140 0.1214 0.0103 -0.0354 0.0323 29. (0.00065) RY*( 2) C 1 s( 31.07%)p 2.16( 67.19%)d 0.06( 1.73%) 0.0000 -0.0110 0.5573 -0.0039 -0.0243 0.7841 0.0082 -0.0140 -0.0116 0.2369 0.0155 -0.0342 0.0626 0.0773 -0.0775 30. (0.00038) RY*( 3) C 1 s( 0.08%)p99.99( 71.86%)d99.99( 28.06%) 0.0000 -0.0014 0.0277 0.0007 -0.0004 0.1429 -0.0189 -0.6407 -0.0165 -0.5358 0.2577 0.1551 0.1160 0.1805 0.3796 31. (0.00011) RY*( 4) C 1 s( 29.20%)p 0.76( 22.22%)d 1.66( 48.58%) 0.0000 0.0078 0.5292 0.1088 0.0229 -0.4403 -0.0114 0.0938 0.0131 -0.1368 0.1364 -0.0276 0.2247 0.5582 -0.3231 32. (0.00001) RY*( 5) C 1 s( 99.06%)p 0.00( 0.33%)d 0.01( 0.61%) 33. (0.00001) RY*( 6) C 1 s( 1.94%)p 4.56( 8.84%)d46.01( 89.22%) 34. (0.00002) RY*( 7) C 1 s( 0.08%)p45.41( 3.81%)d99.99( 96.11%) 35. (0.00000) RY*( 8) C 1 s( 1.76%)p 0.40( 0.70%)d55.36( 97.54%) 36. (0.00001) RY*( 9) C 1 s( 31.39%)p 0.35( 10.93%)d 1.84( 57.68%) 37. (0.00001) RY*(10) C 1 s( 5.40%)p 3.26( 17.60%)d14.25( 77.00%) 38. (0.01810) RY*( 1) C 2 s( 18.68%)p 4.35( 81.29%)d 0.00( 0.03%) 0.0000 0.0456 0.4291 -0.0245 0.0002 0.2041 0.0454 -0.5664 -0.0553 0.6673 0.0043 -0.0054 0.0135 0.0048 -0.0039 39. (0.00418) RY*( 2) C 2 s( 0.55%)p74.66( 40.95%)d99.99( 58.50%) 0.0000 -0.0101 0.0559 0.0476 -0.0289 0.6138 -0.0060 0.1563 0.0031 -0.0865 -0.4338 0.5427 0.1617 0.2568 -0.1014 40. (0.00320) RY*( 3) C 2 s( 0.02%)p99.99( 69.73%)d99.99( 30.25%) 0.0000 -0.0011 0.0120 0.0060 0.0076 0.0784 -0.0540 -0.6158 -0.0490 -0.5537 -0.1288 -0.0587 -0.0715 -0.2367 -0.4705 41. (0.00191) RY*( 4) C 2 s( 0.20%)p99.99( 58.45%)d99.99( 41.35%) 0.0000 -0.0098 0.0273 0.0341 0.0305 0.7389 0.0048 0.1642 -0.0021 -0.1032 0.3582 -0.4406 -0.1500 -0.2295 0.1261 42. (0.00062) RY*( 5) C 2 s( 11.53%)p 0.30( 3.46%)d 7.37( 85.01%) 0.0000 -0.0012 0.3396 -0.0037 -0.0093 -0.0364 0.0327 0.1114 -0.0362 -0.1356 0.3488 -0.2389 0.3155 0.6318 -0.4154 43. (0.00034) RY*( 6) C 2 s( 72.86%)p 0.16( 11.57%)d 0.21( 15.56%) 0.0000 -0.0107 0.7243 0.4516 -0.0061 -0.1570 0.0041 0.1715 -0.0035 -0.2483 0.0509 0.2062 -0.1500 -0.2426 0.1708 44. (0.00027) RY*( 7) C 2 s( 3.24%)p 0.43( 1.40%)d29.41( 95.36%) 0.0000 -0.0039 0.1518 0.0969 -0.0010 -0.0365 -0.0017 0.1117 -0.0037 0.0136 -0.7218 -0.6178 -0.1422 0.1681 0.0490 45. (0.00006) RY*( 8) C 2 s( 88.63%)p 0.05( 4.57%)d 0.08( 6.81%) 46. (0.00002) RY*( 9) C 2 s( 1.28%)p22.85( 29.28%)d54.20( 69.44%) 47. (0.00001) RY*(10) C 2 s( 3.05%)p 0.02( 0.06%)d31.78( 96.89%) 48. (0.00418) RY*( 1) C 3 s( 0.37%)p99.99( 97.52%)d 5.77( 2.11%) 0.0000 -0.0010 0.0600 0.0078 0.0094 -0.3700 -0.0212 -0.5714 -0.0175 -0.7148 0.0764 0.0384 -0.0291 0.0522 0.1013 49. (0.00293) RY*( 2) C 3 s( 0.35%)p99.99( 96.95%)d 7.81( 2.70%) 0.0000 0.0075 0.0583 0.0028 0.0014 -0.7852 0.0126 0.5897 0.0077 -0.0704 0.0270 -0.0671 -0.0116 -0.1469 0.0082 50. (0.00066) RY*( 3) C 3 s( 35.03%)p 1.61( 56.50%)d 0.24( 8.48%) 0.0000 -0.0091 0.5917 0.0032 0.0097 -0.3354 0.0116 -0.4158 -0.0022 0.5285 0.0289 -0.0900 0.0429 0.1353 -0.2360 51. (0.00041) RY*( 4) C 3 s( 55.69%)p 0.38( 21.44%)d 0.41( 22.87%) 0.0000 0.0079 0.7453 0.0365 -0.0058 0.2872 0.0084 0.2292 -0.0091 -0.2814 -0.3244 0.0140 -0.1459 -0.2254 0.2263 52. (0.00014) RY*( 5) C 3 s( 1.32%)p11.39( 14.98%)d63.64( 83.71%) 0.0000 0.0058 0.1139 0.0121 -0.0124 0.1733 -0.0029 0.1658 0.0339 -0.3016 0.2669 -0.2154 -0.1986 0.0481 -0.8232 53. (0.00011) RY*( 6) C 3 s( 0.02%)p99.99( 2.04%)d99.99( 97.94%) 0.0000 0.0021 0.0112 0.0047 -0.0072 0.0289 -0.0205 0.1164 0.0025 -0.0747 -0.1215 -0.6893 -0.0010 0.6577 0.2385 54. (0.00007) RY*( 7) C 3 s( 4.86%)p 0.50( 2.41%)d19.09( 92.73%) 55. (0.00003) RY*( 8) C 3 s( 3.82%)p 1.75( 6.71%)d23.41( 89.47%) 56. (0.00001) RY*( 9) C 3 s( 98.55%)p 0.00( 0.26%)d 0.01( 1.20%) 57. (0.00001) RY*(10) C 3 s( 0.03%)p57.35( 1.63%)d99.99( 98.34%) 58. (0.01824) RY*( 1) C 4 s( 19.38%)p 4.16( 80.60%)d 0.00( 0.02%) 0.0000 0.0530 0.4355 -0.0362 -0.0323 0.3932 -0.0372 0.4999 -0.0421 0.6303 -0.0039 -0.0072 -0.0071 -0.0024 0.0084 59. (0.00557) RY*( 2) C 4 s( 8.26%)p10.16( 83.88%)d 0.95( 7.86%) 0.0000 -0.0150 0.2813 0.0569 -0.0443 -0.5738 -0.0371 -0.4682 0.0413 0.5341 -0.1578 0.0291 -0.0041 0.0175 0.2292 60. (0.00445) RY*( 3) C 4 s( 0.31%)p99.99( 46.70%)d99.99( 52.99%) 0.0000 0.0046 0.0549 -0.0078 -0.0311 0.4797 0.0212 -0.4829 -0.0012 0.0476 0.0660 0.3519 -0.3195 0.5472 -0.0107 61. (0.00193) RY*( 4) C 4 s( 1.80%)p28.53( 51.49%)d25.88( 46.71%) 0.0000 0.0031 0.1342 0.0061 0.0132 0.4871 -0.0195 -0.5261 -0.0035 0.0168 -0.0849 -0.3692 0.2701 -0.4998 -0.0288 62. (0.00127) RY*( 5) C 4 s( 51.53%)p 0.32( 16.31%)d 0.62( 32.16%) 0.0000 -0.0088 0.7060 0.1296 -0.0072 -0.1631 -0.0012 -0.0160 -0.0515 -0.3654 -0.0522 -0.0242 -0.2267 -0.0293 -0.5158 63. (0.00048) RY*( 6) C 4 s( 6.14%)p 0.16( 0.97%)d15.13( 92.89%) 0.0000 -0.0075 0.1117 0.2210 0.0238 -0.0498 0.0271 -0.0682 0.0101 0.0340 0.8583 0.3239 0.1588 -0.2453 0.0430 64. (0.00029) RY*( 7) C 4 s( 14.31%)p 0.34( 4.83%)d 5.65( 80.86%) 0.0000 -0.0035 0.2626 0.2722 -0.0028 0.0184 -0.0035 0.0460 0.0054 -0.2140 0.1024 -0.3826 0.4912 0.5477 0.3324 65. (0.00009) RY*( 8) C 4 s( 16.39%)p 0.47( 7.68%)d 4.63( 75.93%) 66. (0.00007) RY*( 9) C 4 s( 78.68%)p 0.07( 5.87%)d 0.20( 15.46%) 67. (0.00002) RY*(10) C 4 s( 3.28%)p 0.73( 2.39%)d28.74( 94.33%) 68. (0.00264) RY*( 1) C 5 s( 0.77%)p99.99( 96.25%)d 3.84( 2.97%) 0.0000 -0.0044 0.0871 0.0120 -0.0214 -0.7986 0.0047 -0.1898 -0.0091 -0.5368 0.0726 -0.0613 0.0786 -0.1121 0.0440 69. (0.00074) RY*( 2) C 5 s( 20.21%)p 3.86( 78.02%)d 0.09( 1.76%) 0.0000 -0.0129 0.4493 -0.0079 0.0088 -0.3577 -0.0226 0.7448 -0.0127 0.3111 -0.0916 -0.0293 -0.0815 0.0380 -0.0174 70. (0.00036) RY*( 3) C 5 s( 0.01%)p 1.00( 70.65%)d 0.42( 29.34%) 0.0000 0.0005 0.0097 -0.0019 -0.0108 -0.3343 -0.0119 -0.4232 0.0170 0.6443 0.2141 0.1031 -0.1549 -0.1734 -0.4277 71. (0.00012) RY*( 4) C 5 s( 33.56%)p 0.43( 14.33%)d 1.55( 52.11%) 0.0000 0.0068 0.5747 0.0730 0.0006 0.1625 0.0217 -0.3110 0.0140 -0.1395 -0.6144 -0.1743 -0.1271 -0.0232 -0.3107 72. (0.00001) RY*( 5) C 5 s( 41.99%)p 0.21( 8.93%)d 1.17( 49.08%) 73. (0.00001) RY*( 6) C 5 s( 99.60%)p 0.00( 0.14%)d 0.00( 0.27%) 74. (0.00001) RY*( 7) C 5 s( 1.52%)p 0.62( 0.94%)d64.10( 97.54%) 75. (0.00000) RY*( 8) C 5 s( 0.90%)p 3.61( 3.24%)d99.99( 95.86%) 76. (0.00001) RY*( 9) C 5 s( 0.01%)p99.99( 5.33%)d99.99( 94.66%) 77. (0.00001) RY*(10) C 5 s( 1.44%)p15.75( 22.62%)d52.86( 75.94%) 78. (0.00108) RY*( 1) H 6 s(100.00%) -0.0009 1.0000 79. (0.00053) RY*( 1) H 7 s(100.00%) -0.0004 1.0000 80. (0.00087) RY*( 1) H 8 s(100.00%) -0.0009 1.0000 81. (0.00383) RY*( 1) O 9 s( 0.05%)p99.99( 98.75%)d23.27( 1.20%) 0.0000 -0.0004 0.0214 0.0074 -0.0091 -0.7760 0.0067 0.6200 0.0006 0.0288 0.0218 0.0543 -0.0479 0.0785 -0.0087 82. (0.00032) RY*( 2) O 9 s( 47.68%)p 0.13( 6.37%)d 0.96( 45.95%) 0.0000 0.0182 0.6670 -0.1778 0.0240 -0.0157 0.0321 -0.0351 0.0331 -0.2439 -0.3473 -0.3355 -0.4581 0.0850 -0.0958 83. (0.00008) RY*( 3) O 9 s( 1.37%)p66.99( 91.93%)d 4.88( 6.69%) 84. (0.00006) RY*( 4) O 9 s( 34.55%)p 0.17( 5.84%)d 1.73( 59.61%) 85. (0.00006) RY*( 5) O 9 s( 19.58%)p 3.62( 70.86%)d 0.49( 9.56%) 86. (0.00002) RY*( 6) O 9 s( 28.36%)p 0.06( 1.67%)d 2.47( 69.97%) 87. (0.00001) RY*( 7) O 9 s( 38.32%)p 0.30( 11.37%)d 1.31( 50.30%) 88. (0.00000) RY*( 8) O 9 s( 7.82%)p 0.52( 4.07%)d11.26( 88.11%) 89. (0.00001) RY*( 9) O 9 s( 21.36%)p 0.34( 7.31%)d 3.34( 71.32%) 90. (0.00001) RY*(10) O 9 s( 0.95%)p 3.06( 2.92%)d99.99( 96.13%) 91. (0.00116) RY*( 1) H 10 s(100.00%) -0.0015 1.0000 92. (0.00071) RY*( 1) H 11 s(100.00%) -0.0012 1.0000 93. (0.00353) RY*( 1) O 12 s( 0.52%)p99.99( 97.98%)d 2.87( 1.50%) 0.0000 -0.0004 0.0699 0.0184 0.0127 0.9607 0.0019 0.2058 -0.0011 -0.1193 0.0700 -0.0839 -0.0102 -0.0501 0.0216 94. (0.00028) RY*( 2) O 12 s( 38.87%)p 0.17( 6.51%)d 1.41( 54.62%) 0.0000 0.0194 0.5653 -0.2622 0.0127 -0.0889 -0.0357 0.1244 0.0425 -0.1962 0.1629 -0.1866 0.5794 0.2708 -0.2754 95. (0.00010) RY*( 3) O 12 s( 4.40%)p21.11( 92.84%)d 0.63( 2.76%) 96. (0.00006) RY*( 4) O 12 s( 15.11%)p 5.00( 75.50%)d 0.62( 9.38%) 97. (0.00005) RY*( 5) O 12 s( 5.91%)p 1.05( 6.22%)d14.87( 87.87%) 98. (0.00002) RY*( 6) O 12 s( 85.52%)p 0.01( 0.90%)d 0.16( 13.59%) 99. (0.00002) RY*( 7) O 12 s( 37.60%)p 0.49( 18.41%)d 1.17( 43.99%) 100. (0.00001) RY*( 8) O 12 s( 1.10%)p 0.94( 1.04%)d89.01( 97.86%) 101. (0.00000) RY*( 9) O 12 s( 8.77%)p 0.09( 0.75%)d10.31( 90.48%) 102. (0.00000) RY*(10) O 12 s( 2.26%)p 0.44( 1.00%)d42.90( 96.74%) 103. (0.00110) RY*( 1) H 13 s(100.00%) -0.0010 1.0000 104. (0.00051) RY*( 1) H 14 s(100.00%) -0.0003 1.0000 105. (0.00051) RY*( 1) H 15 s(100.00%) -0.0003 1.0000 106. (0.03615) BD*( 1) C 1 - C 2 ( 49.59%) 0.7042* C 1 s( 26.69%)p 2.74( 73.19%)d 0.00( 0.12%) 0.0002 0.5164 -0.0120 0.0006 -0.8010 -0.0140 0.1398 0.0074 -0.2652 -0.0109 -0.0090 0.0168 -0.0005 0.0265 -0.0134 ( 50.41%) -0.7100* C 2 s( 35.99%)p 1.78( 63.88%)d 0.00( 0.13%) 0.0000 0.5997 0.0143 0.0013 0.7605 -0.0007 -0.1105 0.0132 0.2189 -0.0132 -0.0118 0.0196 -0.0013 0.0244 -0.0120 107. (0.00360) BD*( 1) C 1 - H 13 ( 37.60%) 0.6132* C 1 s( 25.10%)p 2.98( 74.80%)d 0.00( 0.11%) 0.0001 -0.5010 -0.0017 0.0001 -0.5615 -0.0072 -0.4324 0.0106 0.4954 -0.0137 -0.0179 0.0204 0.0184 -0.0025 -0.0017 ( 62.40%) -0.7899* H 13 s(100.00%) -1.0000 -0.0010 108. (0.00413) BD*( 1) C 1 - H 14 ( 37.58%) 0.6130* C 1 s( 24.01%)p 3.16( 75.87%)d 0.00( 0.11%) 0.0001 -0.4900 -0.0037 0.0002 -0.0879 -0.0195 -0.2640 0.0030 -0.8252 0.0045 0.0018 -0.0002 -0.0166 0.0025 -0.0292 ( 62.42%) -0.7901* H 14 s(100.00%) -1.0000 -0.0003 109. (0.00421) BD*( 1) C 1 - H 15 ( 37.64%) 0.6135* C 1 s( 24.20%)p 3.13( 75.69%)d 0.00( 0.11%) -0.0001 0.4919 0.0034 -0.0002 0.1810 0.0188 -0.8498 0.0073 -0.0395 0.0029 -0.0063 0.0017 0.0026 -0.0286 -0.0165 ( 62.36%) -0.7897* H 15 s(100.00%) 1.0000 0.0003 110. (0.04734) BD*( 1) C 2 - C 3 ( 52.45%) 0.7243* C 2 s( 33.92%)p 1.94( 65.95%)d 0.00( 0.14%) 0.0001 0.5821 0.0164 -0.0007 -0.6183 0.0115 -0.3831 -0.0024 0.3611 0.0002 0.0234 -0.0236 -0.0139 0.0069 -0.0047 ( 47.55%) -0.6895* C 3 s( 25.71%)p 2.88( 74.18%)d 0.00( 0.11%) 0.0000 0.5070 -0.0071 0.0006 0.6136 0.0123 0.4460 0.0023 -0.4075 -0.0031 0.0222 -0.0195 -0.0144 0.0047 -0.0048 111. (0.01208) BD*( 1) C 2 - O 12 ( 66.85%) 0.8176* C 2 s( 30.04%)p 2.32( 69.75%)d 0.01( 0.20%) 0.0001 -0.5460 0.0479 0.0024 0.1776 0.0070 -0.5394 -0.0440 0.6085 0.0531 0.0132 -0.0132 0.0326 0.0188 -0.0164 ( 33.15%) -0.5757* O 12 s( 43.88%)p 1.27( 55.67%)d 0.01( 0.45%) 0.0000 -0.6624 0.0068 0.0025 -0.1614 -0.0029 0.4563 0.0058 -0.5677 -0.0068 0.0159 -0.0186 0.0538 0.0215 -0.0244 112. (0.06289) BD*( 2) C 2 - O 12 ( 71.84%) 0.8476* C 2 s( 0.01%)p99.99( 99.65%)d31.56( 0.34%) 0.0000 -0.0101 0.0025 0.0004 -0.0767 0.0060 0.7374 -0.0385 0.6666 -0.0303 -0.0136 -0.0065 -0.0075 -0.0256 -0.0497 ( 28.16%) -0.5307* O 12 s( 0.02%)p99.99( 99.53%)d27.85( 0.45%) 0.0000 -0.0127 0.0005 0.0003 -0.0814 0.0003 0.7561 -0.0020 0.6457 -0.0021 0.0135 0.0043 0.0109 0.0312 0.0567 113. (0.04385) BD*( 1) C 3 - C 4 ( 47.71%) 0.6907* C 3 s( 26.67%)p 2.74( 73.21%)d 0.00( 0.12%) -0.0001 -0.5164 0.0078 -0.0009 0.7764 0.0114 -0.2311 0.0122 0.2750 -0.0035 0.0161 -0.0174 0.0086 -0.0204 0.0105 ( 52.29%) -0.7231* C 4 s( 34.04%)p 1.93( 65.82%)d 0.00( 0.14%) 0.0000 -0.5831 -0.0195 0.0001 -0.7284 0.0131 0.2480 0.0171 -0.2562 0.0007 0.0131 -0.0197 0.0076 -0.0254 0.0110 114. (0.00718) BD*( 1) C 3 - H 10 ( 36.48%) 0.6040* C 3 s( 23.66%)p 3.22( 76.24%)d 0.00( 0.11%) -0.0002 0.4864 0.0054 -0.0006 0.1211 -0.0025 -0.8520 0.0065 -0.1462 0.0208 -0.0092 -0.0033 0.0118 -0.0251 -0.0139 ( 63.52%) -0.7970* H 10 s(100.00%) 1.0000 0.0015 115. (0.00809) BD*( 1) C 3 - H 11 ( 36.83%) 0.6068* C 3 s( 23.95%)p 3.17( 75.94%)d 0.00( 0.11%) 0.0003 -0.4893 -0.0046 0.0006 -0.0635 0.0009 -0.1407 0.0224 -0.8574 0.0020 -0.0026 -0.0052 -0.0123 0.0010 -0.0304 ( 63.17%) -0.7948* H 11 s(100.00%) -1.0000 -0.0012 116. (0.03808) BD*( 1) C 4 - C 5 ( 50.79%) 0.7127* C 4 s( 35.35%)p 1.82( 64.52%)d 0.00( 0.13%) 0.0000 0.5944 0.0133 0.0004 -0.3352 -0.0143 0.6818 -0.0022 0.2602 -0.0080 -0.0176 -0.0104 0.0188 -0.0204 -0.0094 ( 49.21%) -0.7015* C 5 s( 26.73%)p 2.74( 73.14%)d 0.00( 0.12%) 0.0002 0.5170 -0.0090 0.0009 0.3197 -0.0010 -0.7307 -0.0137 -0.3082 -0.0096 -0.0205 -0.0100 0.0164 -0.0178 -0.0112 117. (0.01241) BD*( 1) C 4 - O 9 ( 66.93%) 0.8181* C 4 s( 30.53%)p 2.27( 69.27%)d 0.01( 0.20%) 0.0001 -0.5501 0.0517 0.0018 0.4104 0.0341 0.4742 0.0349 0.5430 0.0465 -0.0268 -0.0221 -0.0265 0.0042 -0.0101 ( 33.07%) -0.5750* O 9 s( 44.15%)p 1.26( 55.42%)d 0.01( 0.44%) 0.0000 -0.6644 0.0070 0.0023 -0.3594 -0.0039 -0.4181 -0.0052 -0.5001 -0.0065 -0.0332 -0.0364 -0.0422 0.0047 -0.0120 118. (0.05269) BD*( 2) C 4 - O 9 ( 71.43%) 0.8451* C 4 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 -0.0036 -0.0006 0.0003 -0.4286 0.0289 -0.4943 0.0297 0.7518 -0.0410 0.0282 -0.0041 -0.0065 -0.0045 -0.0491 ( 28.57%) -0.5345* O 9 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.44%) 0.0000 -0.0067 -0.0006 -0.0003 -0.4415 0.0013 -0.4986 0.0014 0.7430 -0.0020 -0.0328 0.0048 0.0057 0.0043 0.0572 119. (0.00388) BD*( 1) C 5 - H 6 ( 37.78%) 0.6146* C 5 s( 24.98%)p 3.00( 74.91%)d 0.00( 0.11%) -0.0001 0.4998 0.0008 -0.0002 -0.7468 0.0058 0.1915 0.0122 -0.3928 0.0122 -0.0083 0.0239 -0.0043 0.0203 -0.0048 ( 62.22%) -0.7888* H 6 s(100.00%) 1.0000 0.0009 120. (0.00436) BD*( 1) C 5 - H 7 ( 37.79%) 0.6147* C 5 s( 23.91%)p 3.18( 75.97%)d 0.00( 0.12%) 0.0001 -0.4890 -0.0029 0.0003 0.1433 0.0096 0.0787 -0.0167 -0.8559 0.0021 -0.0015 0.0056 0.0096 0.0022 -0.0319 ( 62.21%) -0.7887* H 7 s(100.00%) -1.0000 -0.0004 121. (0.00509) BD*( 1) C 5 - H 8 ( 37.63%) 0.6134* C 5 s( 24.36%)p 3.10( 75.53%)d 0.00( 0.11%) 0.0001 -0.4935 -0.0028 0.0002 -0.5636 0.0158 -0.6488 -0.0107 0.1278 -0.0041 -0.0288 0.0075 0.0046 -0.0015 0.0151 ( 62.37%) -0.7897* H 8 s(100.00%) -1.0000 -0.0009 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 107.9 170.0 -- -- -- 75.0 352.7 3.9 2. BD ( 1) C 1 - H 13 125.4 38.3 124.2 36.6 1.8 -- -- -- 3. BD ( 1) C 1 - H 14 18.0 71.2 19.0 67.6 1.5 -- -- -- 4. BD ( 1) C 1 - H 15 91.9 281.9 92.4 283.3 1.5 -- -- -- 5. BD ( 1) C 2 - C 3 61.7 215.1 63.3 212.4 2.8 -- -- -- 6. BD ( 1) C 2 - O 12 138.2 109.0 137.2 107.6 1.3 40.5 289.6 1.4 7. BD ( 2) C 2 - O 12 138.2 109.0 132.2 275.8 88.9 130.3 276.1 89.2 8. BD ( 1) C 3 - C 4 109.5 163.5 108.4 164.5 1.5 71.5 339.7 3.7 9. BD ( 1) C 3 - H 10 99.6 277.8 98.4 278.0 1.3 -- -- -- 10. BD ( 1) C 3 - H 11 10.1 60.8 8.9 62.1 1.2 -- -- -- 11. BD ( 1) C 4 - C 5 69.1 113.8 71.7 117.2 4.2 -- -- -- 13. BD ( 2) C 4 - O 9 131.5 229.3 139.2 49.3 89.3 138.1 48.5 89.6 14. BD ( 1) C 5 - H 6 117.4 166.3 116.3 164.6 1.8 -- -- -- 15. BD ( 1) C 5 - H 7 10.3 209.1 10.9 202.1 1.5 -- -- -- 16. BD ( 1) C 5 - H 8 98.0 48.7 98.2 50.3 1.5 -- -- -- 24. LP ( 1) O 9 -- -- 131.5 229.7 -- -- -- -- 25. LP ( 2) O 9 -- -- 90.5 139.0 -- -- -- -- 26. LP ( 1) O 12 -- -- 138.5 105.5 -- -- -- -- 27. LP ( 2) O 12 -- -- 84.3 191.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 49. RY*( 2) C 3 1.43 1.85 0.046 1. BD ( 1) C 1 - C 2 / 59. RY*( 2) C 4 0.71 1.96 0.033 1. BD ( 1) C 1 - C 2 / 93. RY*( 1) O 12 1.63 2.41 0.056 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 2 - O 12 0.51 1.72 0.026 1. BD ( 1) C 1 - C 2 /113. BD*( 1) C 3 - C 4 1.89 1.51 0.048 2. BD ( 1) C 1 - H 13 / 38. RY*( 1) C 2 0.74 1.63 0.031 2. BD ( 1) C 1 - H 13 /110. BD*( 1) C 2 - C 3 4.89 1.32 0.072 2. BD ( 1) C 1 - H 13 /111. BD*( 1) C 2 - O 12 0.85 1.55 0.032 3. BD ( 1) C 1 - H 14 / 40. RY*( 3) C 2 0.86 2.01 0.037 3. BD ( 1) C 1 - H 14 /111. BD*( 1) C 2 - O 12 2.21 1.55 0.052 3. BD ( 1) C 1 - H 14 /112. BD*( 2) C 2 - O 12 7.79 0.89 0.075 4. BD ( 1) C 1 - H 15 / 40. RY*( 3) C 2 0.72 2.01 0.034 4. BD ( 1) C 1 - H 15 /111. BD*( 1) C 2 - O 12 3.07 1.55 0.062 4. BD ( 1) C 1 - H 15 /112. BD*( 2) C 2 - O 12 6.14 0.90 0.067 5. BD ( 1) C 2 - C 3 / 28. RY*( 1) C 1 1.86 1.81 0.052 5. BD ( 1) C 2 - C 3 / 59. RY*( 2) C 4 1.51 1.95 0.049 5. BD ( 1) C 2 - C 3 / 93. RY*( 1) O 12 1.62 2.40 0.056 5. BD ( 1) C 2 - C 3 /107. BD*( 1) C 1 - H 13 1.45 1.57 0.043 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 0.56 1.49 0.026 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 10 0.64 1.55 0.028 5. BD ( 1) C 2 - C 3 /115. BD*( 1) C 3 - H 11 0.62 1.55 0.028 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - O 9 0.98 1.72 0.037 5. BD ( 1) C 2 - C 3 /118. BD*( 2) C 4 - O 9 4.12 1.07 0.060 6. BD ( 1) C 2 - O 12 / 38. RY*( 1) C 2 1.71 2.32 0.057 6. BD ( 1) C 2 - O 12 /106. BD*( 1) C 1 - C 2 0.72 2.04 0.035 7. BD ( 2) C 2 - O 12 /108. BD*( 1) C 1 - H 14 1.71 1.22 0.041 7. BD ( 2) C 2 - O 12 /109. BD*( 1) C 1 - H 15 1.49 1.22 0.038 7. BD ( 2) C 2 - O 12 /114. BD*( 1) C 3 - H 10 1.58 1.22 0.039 7. BD ( 2) C 2 - O 12 /115. BD*( 1) C 3 - H 11 1.50 1.22 0.038 8. BD ( 1) C 3 - C 4 / 38. RY*( 1) C 2 1.84 1.79 0.051 8. BD ( 1) C 3 - C 4 / 68. RY*( 1) C 5 1.84 1.83 0.052 8. BD ( 1) C 3 - C 4 / 81. RY*( 1) O 9 2.16 2.36 0.064 8. BD ( 1) C 3 - C 4 /106. BD*( 1) C 1 - C 2 2.91 1.51 0.060 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 0.78 1.48 0.031 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 10 0.61 1.55 0.028 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 3 - H 11 0.58 1.55 0.027 8. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 6 1.58 1.57 0.045 9. BD ( 1) C 3 - H 10 / 40. RY*( 3) C 2 0.80 2.01 0.036 9. BD ( 1) C 3 - H 10 / 58. RY*( 1) C 4 1.05 1.61 0.037 9. BD ( 1) C 3 - H 10 /111. BD*( 1) C 2 - O 12 2.08 1.55 0.051 9. BD ( 1) C 3 - H 10 /112. BD*( 2) C 2 - O 12 7.29 0.90 0.073 9. BD ( 1) C 3 - H 10 /116. BD*( 1) C 4 - C 5 4.21 1.35 0.067 9. BD ( 1) C 3 - H 10 /117. BD*( 1) C 4 - O 9 0.83 1.56 0.032 9. BD ( 1) C 3 - H 10 /118. BD*( 2) C 4 - O 9 0.63 0.91 0.021 10. BD ( 1) C 3 - H 11 / 40. RY*( 3) C 2 0.71 2.02 0.034 10. BD ( 1) C 3 - H 11 / 61. RY*( 4) C 4 0.50 2.62 0.033 10. BD ( 1) C 3 - H 11 /111. BD*( 1) C 2 - O 12 2.51 1.56 0.056 10. BD ( 1) C 3 - H 11 /112. BD*( 2) C 2 - O 12 5.71 0.90 0.065 10. BD ( 1) C 3 - H 11 /117. BD*( 1) C 4 - O 9 3.31 1.57 0.065 10. BD ( 1) C 3 - H 11 /118. BD*( 2) C 4 - O 9 3.16 0.92 0.048 11. BD ( 1) C 4 - C 5 / 48. RY*( 1) C 3 2.52 2.00 0.064 11. BD ( 1) C 4 - C 5 / 81. RY*( 1) O 9 1.82 2.36 0.059 11. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 10 1.45 1.56 0.042 12. BD ( 1) C 4 - O 9 / 58. RY*( 1) C 4 1.72 2.29 0.056 12. BD ( 1) C 4 - O 9 /113. BD*( 1) C 3 - C 4 0.56 2.02 0.030 12. BD ( 1) C 4 - O 9 /116. BD*( 1) C 4 - C 5 0.61 2.03 0.032 13. BD ( 2) C 4 - O 9 /110. BD*( 1) C 2 - C 3 2.05 1.14 0.044 13. BD ( 2) C 4 - O 9 /115. BD*( 1) C 3 - H 11 1.14 1.21 0.033 13. BD ( 2) C 4 - O 9 /120. BD*( 1) C 5 - H 7 1.75 1.21 0.041 13. BD ( 2) C 4 - O 9 /121. BD*( 1) C 5 - H 8 1.50 1.22 0.038 14. BD ( 1) C 5 - H 6 / 58. RY*( 1) C 4 0.91 1.60 0.034 14. BD ( 1) C 5 - H 6 /113. BD*( 1) C 3 - C 4 4.85 1.33 0.072 14. BD ( 1) C 5 - H 6 /117. BD*( 1) C 4 - O 9 0.84 1.55 0.032 15. BD ( 1) C 5 - H 7 / 59. RY*( 2) C 4 0.56 1.78 0.028 15. BD ( 1) C 5 - H 7 /117. BD*( 1) C 4 - O 9 2.09 1.55 0.051 15. BD ( 1) C 5 - H 7 /118. BD*( 2) C 4 - O 9 7.82 0.90 0.076 16. BD ( 1) C 5 - H 8 / 59. RY*( 2) C 4 1.03 1.78 0.038 16. BD ( 1) C 5 - H 8 /117. BD*( 1) C 4 - O 9 3.09 1.56 0.062 16. BD ( 1) C 5 - H 8 /118. BD*( 2) C 4 - O 9 5.96 0.91 0.066 17. CR ( 1) C 1 / 39. RY*( 2) C 2 0.86 13.18 0.095 17. CR ( 1) C 1 / 41. RY*( 4) C 2 0.64 12.95 0.081 17. CR ( 1) C 1 /103. RY*( 1) H 13 0.53 11.91 0.071 17. CR ( 1) C 1 /104. RY*( 1) H 14 0.52 11.92 0.071 17. CR ( 1) C 1 /105. RY*( 1) H 15 0.52 11.92 0.070 17. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.64 11.72 0.078 17. CR ( 1) C 1 /111. BD*( 1) C 2 - O 12 0.66 11.95 0.080 18. CR ( 1) C 2 / 29. RY*( 2) C 1 1.23 12.25 0.110 18. CR ( 1) C 2 / 50. RY*( 3) C 3 0.86 12.48 0.093 19. CR ( 1) C 3 / 39. RY*( 2) C 2 0.91 13.19 0.098 19. CR ( 1) C 3 / 41. RY*( 4) C 2 0.64 12.96 0.081 19. CR ( 1) C 3 / 60. RY*( 3) C 4 1.00 13.08 0.102 19. CR ( 1) C 3 / 91. RY*( 1) H 10 0.54 11.92 0.071 19. CR ( 1) C 3 / 92. RY*( 1) H 11 0.52 11.93 0.071 19. CR ( 1) C 3 /111. BD*( 1) C 2 - O 12 0.56 11.96 0.073 19. CR ( 1) C 3 /116. BD*( 1) C 4 - C 5 0.53 11.76 0.071 20. CR ( 1) C 4 / 49. RY*( 2) C 3 0.69 12.20 0.082 20. CR ( 1) C 4 / 69. RY*( 2) C 5 1.30 12.13 0.112 21. CR ( 1) C 5 / 60. RY*( 3) C 4 1.15 13.07 0.110 21. CR ( 1) C 5 / 61. RY*( 4) C 4 0.76 13.01 0.089 21. CR ( 1) C 5 / 78. RY*( 1) H 6 0.52 11.91 0.070 21. CR ( 1) C 5 / 79. RY*( 1) H 7 0.51 11.92 0.070 21. CR ( 1) C 5 / 80. RY*( 1) H 8 0.56 11.94 0.073 21. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.58 11.73 0.074 21. CR ( 1) C 5 /117. BD*( 1) C 4 - O 9 0.64 11.96 0.079 22. CR ( 1) O 9 / 58. RY*( 1) C 4 7.06 21.20 0.347 22. CR ( 1) O 9 /113. BD*( 1) C 3 - C 4 0.56 20.93 0.097 22. CR ( 1) O 9 /116. BD*( 1) C 4 - C 5 0.58 20.94 0.100 23. CR ( 1) O 12 / 38. RY*( 1) C 2 7.00 21.23 0.346 23. CR ( 1) O 12 /106. BD*( 1) C 1 - C 2 0.60 20.95 0.101 24. LP ( 1) O 9 / 58. RY*( 1) C 4 22.19 1.86 0.181 24. LP ( 1) O 9 /113. BD*( 1) C 3 - C 4 2.12 1.58 0.052 24. LP ( 1) O 9 /116. BD*( 1) C 4 - C 5 2.29 1.60 0.054 25. LP ( 2) O 9 / 60. RY*( 3) C 4 2.50 2.44 0.071 25. LP ( 2) O 9 / 61. RY*( 4) C 4 2.31 2.38 0.067 25. LP ( 2) O 9 /113. BD*( 1) C 3 - C 4 23.91 1.10 0.146 25. LP ( 2) O 9 /116. BD*( 1) C 4 - C 5 22.70 1.11 0.143 26. LP ( 1) O 12 / 38. RY*( 1) C 2 21.66 1.89 0.181 26. LP ( 1) O 12 /106. BD*( 1) C 1 - C 2 1.93 1.60 0.050 26. LP ( 1) O 12 /110. BD*( 1) C 2 - C 3 2.18 1.58 0.053 27. LP ( 2) O 12 / 39. RY*( 2) C 2 2.49 2.55 0.072 27. LP ( 2) O 12 / 41. RY*( 4) C 2 2.26 2.32 0.066 27. LP ( 2) O 12 /106. BD*( 1) C 1 - C 2 22.28 1.11 0.142 27. LP ( 2) O 12 /110. BD*( 1) C 2 - C 3 25.20 1.09 0.149 27. LP ( 2) O 12 /118. BD*( 2) C 4 - O 9 1.95 0.68 0.033 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H8O2) 1. BD ( 1) C 1 - C 2 1.99162 -0.86606 113(v),93(v),49(v),59(r) 111(g) 2. BD ( 1) C 1 - H 13 1.98994 -0.69075 110(v),111(v),38(v) 3. BD ( 1) C 1 - H 14 1.97714 -0.68923 112(v),111(v),40(v) 4. BD ( 1) C 1 - H 15 1.97908 -0.69033 112(v),111(v),40(v) 5. BD ( 1) C 2 - C 3 1.98025 -0.85403 118(v),28(v),93(v),59(v) 107(v),117(v),114(g),115(g) 113(g) 6. BD ( 1) C 2 - O 12 1.99695 -1.38447 38(g),106(g) 7. BD ( 2) C 2 - O 12 1.98809 -0.52454 108(v),114(v),115(v),109(v) 8. BD ( 1) C 3 - C 4 1.98684 -0.85609 106(v),81(v),68(v),38(v) 119(v),110(g),114(g),115(g) 9. BD ( 1) C 3 - H 10 1.96984 -0.69135 112(v),116(v),111(v),58(v) 117(v),40(v),118(v) 10. BD ( 1) C 3 - H 11 1.97009 -0.69786 112(v),117(v),118(v),111(v) 40(v),61(v) 11. BD ( 1) C 4 - C 5 1.99216 -0.85841 48(v),81(v),114(v) 12. BD ( 1) C 4 - O 9 1.99724 -1.37878 58(g),116(g),113(g) 13. BD ( 2) C 4 - O 9 1.98856 -0.51600 110(v),120(v),121(v),115(v) 14. BD ( 1) C 5 - H 6 1.99043 -0.68673 113(v),58(v),117(v) 15. BD ( 1) C 5 - H 7 1.97700 -0.68525 118(v),117(v),59(v) 16. BD ( 1) C 5 - H 8 1.97923 -0.68690 118(v),117(v),59(v) 17. CR ( 1) C 1 1.99935 -11.09588 39(v),111(v),110(v),41(v) 103(v),104(v),105(v) 18. CR ( 1) C 2 1.99938 -11.22396 29(v),50(v) 19. CR ( 1) C 3 1.99913 -11.10385 60(v),39(v),41(v),111(v) 116(v),91(v),92(v) 20. CR ( 1) C 4 1.99938 -11.21335 69(v),49(v) 21. CR ( 1) C 5 1.99934 -11.09042 60(v),61(v),117(v),113(v) 80(v),78(v),79(v) 22. CR ( 1) O 9 1.99977 -20.28815 58(v),116(v),113(v) 23. CR ( 1) O 12 1.99977 -20.29651 38(v),106(v) 24. LP ( 1) O 9 1.97803 -0.94298 58(v),116(v),113(v) 25. LP ( 2) O 9 1.92904 -0.45607 113(v),116(v),60(v),61(v) 26. LP ( 1) O 12 1.97780 -0.95116 38(v),110(v),106(v) 27. LP ( 2) O 12 1.92612 -0.46346 110(v),106(v),39(v),41(v) 118(r) 28. RY*( 1) C 1 0.00268 0.95835 29. RY*( 2) C 1 0.00065 1.02416 30. RY*( 3) C 1 0.00038 1.34733 31. RY*( 4) C 1 0.00011 1.79743 32. RY*( 5) C 1 0.00001 4.61651 33. RY*( 6) C 1 0.00001 2.14647 34. RY*( 7) C 1 0.00002 2.31824 35. RY*( 8) C 1 0.00000 2.31264 36. RY*( 9) C 1 0.00001 1.96362 37. RY*( 10) C 1 0.00001 2.03349 38. RY*( 1) C 2 0.01810 0.93695 39. RY*( 2) C 2 0.00418 2.08600 40. RY*( 3) C 2 0.00320 1.31939 41. RY*( 4) C 2 0.00191 1.85476 42. RY*( 5) C 2 0.00062 2.55233 43. RY*( 6) C 2 0.00034 1.46121 44. RY*( 7) C 2 0.00027 2.14048 45. RY*( 8) C 2 0.00006 4.07415 46. RY*( 9) C 2 0.00002 2.07312 47. RY*( 10) C 2 0.00001 2.74018 48. RY*( 1) C 3 0.00418 1.14591 49. RY*( 2) C 3 0.00293 0.98866 50. RY*( 3) C 3 0.00066 1.25527 51. RY*( 4) C 3 0.00041 1.64683 52. RY*( 5) C 3 0.00014 2.22083 53. RY*( 6) C 3 0.00011 2.29151 54. RY*( 7) C 3 0.00007 2.41162 55. RY*( 8) C 3 0.00003 2.42799 56. RY*( 9) C 3 0.00001 4.64045 57. RY*( 10) C 3 0.00001 2.35493 58. RY*( 1) C 4 0.01824 0.91587 59. RY*( 2) C 4 0.00557 1.09478 60. RY*( 3) C 4 0.00445 1.97931 61. RY*( 4) C 4 0.00193 1.91895 62. RY*( 5) C 4 0.00127 1.64807 63. RY*( 6) C 4 0.00048 2.62099 64. RY*( 7) C 4 0.00029 2.13917 65. RY*( 8) C 4 0.00009 2.48497 66. RY*( 9) C 4 0.00007 4.07876 67. RY*( 10) C 4 0.00002 2.58314 68. RY*( 1) C 5 0.00264 0.97303 69. RY*( 2) C 5 0.00074 0.92026 70. RY*( 3) C 5 0.00036 1.36177 71. RY*( 4) C 5 0.00012 1.86515 72. RY*( 5) C 5 0.00001 1.90871 73. RY*( 6) C 5 0.00001 4.64308 74. RY*( 7) C 5 0.00001 2.28953 75. RY*( 8) C 5 0.00000 2.30822 76. RY*( 9) C 5 0.00001 2.26396 77. RY*( 10) C 5 0.00001 2.02873 78. RY*( 1) H 6 0.00108 0.81465 79. RY*( 1) H 7 0.00053 0.82826 80. RY*( 1) H 8 0.00087 0.85106 81. RY*( 1) O 9 0.00383 1.50553 82. RY*( 2) O 9 0.00032 2.28749 83. RY*( 3) O 9 0.00008 1.39266 84. RY*( 4) O 9 0.00006 2.45253 85. RY*( 5) O 9 0.00006 1.38044 86. RY*( 6) O 9 0.00002 2.63026 87. RY*( 7) O 9 0.00001 3.16243 88. RY*( 8) O 9 0.00000 2.46700 89. RY*( 9) O 9 0.00001 2.23158 90. RY*( 10) O 9 0.00001 2.21817 91. RY*( 1) H 10 0.00116 0.82090 92. RY*( 1) H 11 0.00071 0.82210 93. RY*( 1) O 12 0.00353 1.54104 94. RY*( 2) O 12 0.00028 2.43093 95. RY*( 3) O 12 0.00010 1.34593 96. RY*( 4) O 12 0.00006 1.27606 97. RY*( 5) O 12 0.00005 2.16844 98. RY*( 6) O 12 0.00002 3.13388 99. RY*( 7) O 12 0.00002 3.19012 100. RY*( 8) O 12 0.00001 2.11914 101. RY*( 9) O 12 0.00000 2.29996 102. RY*( 10) O 12 0.00000 2.20429 103. RY*( 1) H 13 0.00110 0.81102 104. RY*( 1) H 14 0.00051 0.82407 105. RY*( 1) H 15 0.00051 0.82309 106. BD*( 1) C 1 - C 2 0.03615 0.65108 107. BD*( 1) C 1 - H 13 0.00360 0.71659 108. BD*( 1) C 1 - H 14 0.00413 0.69616 109. BD*( 1) C 1 - H 15 0.00421 0.69885 110. BD*( 1) C 2 - C 3 0.04734 0.62551 111. BD*( 1) C 2 - O 12 0.01208 0.85804 112. BD*( 2) C 2 - O 12 0.06289 0.20549 113. BD*( 1) C 3 - C 4 0.04385 0.64063 114. BD*( 1) C 3 - H 10 0.00718 0.69708 115. BD*( 1) C 3 - H 11 0.00809 0.69174 116. BD*( 1) C 4 - C 5 0.03808 0.65503 117. BD*( 1) C 4 - O 9 0.01241 0.86824 118. BD*( 2) C 4 - O 9 0.05269 0.21849 119. BD*( 1) C 5 - H 6 0.00388 0.71851 120. BD*( 1) C 5 - H 7 0.00436 0.69701 121. BD*( 1) C 5 - H 8 0.00509 0.70671 ------------------------------- Total Lewis 53.56156 ( 99.1881%) Valence non-Lewis 0.34604 ( 0.6408%) Rydberg non-Lewis 0.09240 ( 0.1711%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-6\SP\RMP2-FC\6-31G(d)\C5H8O2\ZDANOVSKAIA\21-Mar-201 9\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=W ater) Geom=Connectivity\\2,​4-​Pentanedione\\0,1\C\C,1,1.505498487 \C,2,1.521792907,1,116.4845048\C,3,1.515819574,2,110.9148423,1,176.564 6621,0\C,4,1.505487613,3,116.7951092,2,-79.43650446,0\H,5,1.090630471, 4,109.9042994,3,174.9422769,0\H,5,1.095057253,4,109.6187083,3,-64.4418 3474,0\H,5,1.093415489,4,109.8811398,3,53.70382027,0\O,4,1.229446979,3 ,120.6741538,2,100.2676711,0\H,3,1.096077063,2,108.5748838,1,-63.51989 621,0\H,3,1.097044111,2,109.1120918,1,53.46893277,0\O,2,1.230607441,1, 122.4830033,3,-179.5683758,0\H,1,1.090523018,2,109.7681493,3,176.15331 14,0\H,1,1.094601279,2,109.6992101,3,-63.15103996,0\H,1,1.094099694,2, 110.1847627,3,54.84132018,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-34 3.7367655\MP2=-344.7270674\RMSD=1.502e-09\PG=C01 [X(C5H8O2)]\\@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 0 minutes 21.6 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 13:37:55 2019.