Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/265157/Gau-8950.inp" -scrdir="/scratch/webmo-13362/265157/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8951. 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 1-Jun-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) 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=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; ------------ Benzaldehyde ------------ 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 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 C 4 B8 5 A7 6 D6 0 O 9 B9 4 A8 5 D7 0 H 9 B10 4 A9 5 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.39997 B2 1.39188 B3 1.40151 B4 1.39969 B5 1.39697 B6 1.08715 B7 1.08934 B8 1.47964 B9 1.22754 B10 1.11024 B11 1.08711 B12 1.08729 B13 1.08747 A1 120.13803 A2 119.59791 A3 120.3375 A4 120.22929 A5 120.05597 A6 120.36656 A7 119.71021 A8 124.22657 A9 115.26637 A10 118.72772 A11 119.87946 A12 119.89415 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 0. D9 180. D10 180. D11 180. 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 1.399965 3 6 0 1.203721 0.000000 2.098806 4 6 0 2.414223 0.000000 1.392464 5 6 0 2.416018 0.000000 -0.007229 6 6 0 1.207003 0.000000 -0.703319 7 1 0 1.203714 0.000000 -1.790464 8 1 0 3.362233 0.000000 -0.546990 9 6 0 3.698415 0.000000 2.127441 10 8 0 3.793508 0.000000 3.351293 11 1 0 4.608423 0.000000 1.491430 12 1 0 1.232867 0.000000 3.185528 13 1 0 -0.942764 0.000000 1.941629 14 1 0 -0.942781 0.000000 -0.541995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399965 0.000000 3 C 2.419490 1.391877 0.000000 4 C 2.787011 2.414235 1.401512 0.000000 5 C 2.416028 2.795950 2.430030 1.399694 0.000000 6 C 1.396966 2.425007 2.802127 2.418612 1.395084 7 H 2.157473 3.409951 3.889270 3.405343 2.156295 8 H 3.406436 3.885260 3.414588 2.158750 1.089342 9 C 4.266647 3.769283 2.494859 1.479642 2.490253 10 O 5.061804 4.265956 2.876755 2.395712 3.630034 11 H 4.843751 4.609330 3.458453 2.196430 2.655676 12 H 3.415779 2.169838 1.087113 2.147250 3.404929 13 H 2.158409 1.087292 2.152232 3.401610 3.883229 14 H 1.087472 2.158714 3.403131 3.874482 3.401104 6 7 8 9 10 6 C 0.000000 7 H 1.087150 0.000000 8 H 2.160892 2.491070 0.000000 9 C 3.770986 4.644730 2.695477 0.000000 10 O 4.809354 5.757143 3.922067 1.227541 0.000000 11 H 4.048034 4.728940 2.389172 1.110236 2.030560 12 H 3.888933 4.976077 4.297195 2.682997 2.566000 13 H 3.408409 4.305333 4.972548 4.644898 4.941601 14 H 2.155829 2.483167 4.305017 5.354119 6.131079 11 12 13 14 11 H 0.000000 12 H 3.776816 0.000000 13 H 5.569413 2.506124 0.000000 14 H 5.911910 4.316002 2.483625 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H6O)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.609869 -2.145343 0.000000 2 6 0 -0.726507 -1.728207 0.000000 3 6 0 -1.034942 -0.370934 0.000000 4 6 0 0.000000 0.574122 0.000000 5 6 0 1.336650 0.158780 0.000000 6 6 0 1.640882 -1.202727 0.000000 7 1 0 2.677667 -1.529794 0.000000 8 1 0 2.133830 0.901188 0.000000 9 6 0 -0.318953 2.018978 0.000000 10 8 0 -1.458881 2.474412 0.000000 11 1 0 0.559316 2.698144 0.000000 12 1 0 -2.063618 -0.019310 0.000000 13 1 0 -1.524475 -2.466754 0.000000 14 1 0 0.846333 -3.206795 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2194045 1.5630252 1.2028227 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 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 **** 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 0.3047524880D+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 **** 10 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 **** 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 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 **** 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 **** There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.4617314641 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 132 RedAO= T EigKep= 6.75D-04 NBF= 100 32 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 100 32 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. Initial guess 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") (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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(RHF) = -343.429641175 A.U. after 16 cycles NFock= 16 Conv=0.70D-08 -V/T= 2.0025 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: 9 132 NBasis= 132 NAE= 28 NBE= 28 NFC= 8 NFV= 0 NROrb= 124 NOA= 20 NOB= 20 NVA= 104 NVB= 104 **** Warning!!: The largest alpha MO coefficient is 0.10166971D+02 Fully direct method using O(OVN) memory. JobTyp=1 Pass 1: I= 1 to 1 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 2: I= 2 to 2 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 3: I= 3 to 3 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 4: I= 4 to 4 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 5: I= 5 to 5 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 6: I= 6 to 6 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 7: I= 7 to 7 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 8: I= 8 to 8 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 9: I= 9 to 9 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 10: I= 10 to 10 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 11: I= 11 to 11 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 12: I= 12 to 12 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 13: I= 13 to 13 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 14: I= 14 to 15 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 15: I= 16 to 18 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 16: I= 19 to 20 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5217667935D-01 E2= -0.1422834807D+00 alpha-beta T2 = 0.2718895799D+00 E2= -0.7721515649D+00 beta-beta T2 = 0.5217667935D-01 E2= -0.1422834807D+00 ANorm= 0.1173133811D+01 E2 = -0.1056718526D+01 EUMP2 = -0.34448635970143D+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") (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.56157 -11.33801 -11.26147 -11.25856 -11.25397 Alpha occ. eigenvalues -- -11.25162 -11.25155 -11.24944 -1.37686 -1.16640 Alpha occ. eigenvalues -- -1.04572 -1.02874 -0.89000 -0.84179 -0.78779 Alpha occ. eigenvalues -- -0.71458 -0.67274 -0.64700 -0.61466 -0.60709 Alpha occ. eigenvalues -- -0.60015 -0.54537 -0.52517 -0.50600 -0.49331 Alpha occ. eigenvalues -- -0.42407 -0.34973 -0.34602 Alpha virt. eigenvalues -- 0.07807 0.12968 0.21426 0.22850 0.25602 Alpha virt. eigenvalues -- 0.29486 0.30130 0.32480 0.32754 0.36369 Alpha virt. eigenvalues -- 0.41438 0.43754 0.46727 0.49080 0.50620 Alpha virt. eigenvalues -- 0.56264 0.69195 0.72545 0.72777 0.74965 Alpha virt. eigenvalues -- 0.75303 0.76403 0.76470 0.80696 0.81371 Alpha virt. eigenvalues -- 0.82360 0.82643 0.85658 0.86042 0.89383 Alpha virt. eigenvalues -- 0.93307 0.95896 1.00395 1.04744 1.07281 Alpha virt. eigenvalues -- 1.08135 1.09926 1.10141 1.11952 1.13284 Alpha virt. eigenvalues -- 1.17677 1.18782 1.20370 1.23438 1.29389 Alpha virt. eigenvalues -- 1.30039 1.30276 1.36526 1.39288 1.42588 Alpha virt. eigenvalues -- 1.49304 1.50385 1.56416 1.57746 1.68216 Alpha virt. eigenvalues -- 1.69163 1.69790 1.72865 1.75452 1.77227 Alpha virt. eigenvalues -- 1.81707 1.84321 2.00069 2.05130 2.05319 Alpha virt. eigenvalues -- 2.09676 2.13718 2.16363 2.21894 2.28299 Alpha virt. eigenvalues -- 2.28362 2.32491 2.35302 2.37084 2.44702 Alpha virt. eigenvalues -- 2.45312 2.45844 2.51680 2.60105 2.61711 Alpha virt. eigenvalues -- 2.62771 2.68170 2.68714 2.85772 2.90831 Alpha virt. eigenvalues -- 2.91603 2.94477 3.00301 3.06390 3.07887 Alpha virt. eigenvalues -- 3.08403 3.18330 3.27062 3.33438 3.49508 Alpha virt. eigenvalues -- 3.77957 4.31078 4.49291 4.51550 4.52835 Alpha virt. eigenvalues -- 4.62315 4.73563 4.81037 5.11557 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.56157 -11.33801 -11.26147 -11.25856 -11.25397 1 1 C 1S 0.00000 0.00001 0.01052 0.99009 -0.01354 2 2S -0.00001 0.00007 0.00028 0.02749 -0.00042 3 2PX 0.00000 -0.00003 -0.00001 -0.00005 0.00004 4 2PY 0.00000 0.00000 -0.00002 0.00022 -0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00008 -0.00141 -0.00249 -0.01457 -0.00128 7 3PX 0.00001 0.00012 0.00037 0.00063 0.00001 8 3PY 0.00010 -0.00113 -0.00129 -0.00279 -0.00085 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00001 -0.00153 0.00004 11 4YY 0.00000 0.00000 0.00007 -0.00177 0.00006 12 4ZZ 0.00000 0.00002 -0.00001 -0.00233 0.00003 13 4XY 0.00000 -0.00001 0.00004 0.00007 -0.00005 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00001 -0.00021 0.06322 0.12788 17 2S 0.00001 -0.00011 -0.00018 0.00150 0.00332 18 2PX 0.00000 0.00002 -0.00003 -0.00017 0.00002 19 2PY 0.00000 0.00001 -0.00002 0.00002 -0.00016 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00021 0.00228 0.00238 0.00562 0.00395 22 3PX 0.00004 0.00025 0.00105 0.00264 0.00062 23 3PY 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2PY 0.00001 -0.00018 -0.00011 0.00003 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00017 -0.00395 -0.01473 -0.00217 -0.00113 67 3PX -0.00002 0.00137 0.00218 0.00108 0.00060 68 3PY -0.00019 0.00202 0.00196 0.00091 0.00093 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00002 0.00007 -0.00168 0.00003 0.00002 71 4YY -0.00001 -0.00003 -0.00162 0.00012 -0.00001 72 4ZZ 0.00000 -0.00001 -0.00233 0.00005 0.00003 73 4XY 0.00001 0.00000 -0.00017 0.00002 0.00003 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00003 0.05968 0.08193 -0.01259 77 2S 0.00002 -0.00020 0.00140 0.00202 -0.00050 78 2PX 0.00000 0.00000 0.00008 0.00014 0.00003 79 2PY 0.00000 0.00006 -0.00016 0.00010 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00026 0.00316 0.00560 0.00529 0.00168 82 3PX 0.00010 -0.00146 -0.00204 -0.00272 -0.00096 83 3PY -0.00008 0.00103 0.00188 -0.00041 0.00030 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.00001 -0.00038 -0.00049 0.00005 86 4YY 0.00000 0.00004 -0.00061 -0.00055 0.00007 87 4ZZ 0.00001 -0.00006 -0.00029 -0.00034 -0.00002 88 4XY 0.00000 -0.00003 0.00001 -0.00013 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00002 -0.00001 -0.00002 0.00003 92 2S -0.00003 0.00041 0.00050 0.00054 0.00027 93 8 H 1S 0.00002 -0.00015 -0.00023 -0.00004 -0.00004 94 2S 0.00003 -0.00063 0.00129 -0.00029 -0.00031 95 9 C 1S -0.00001 0.99578 -0.00025 0.00001 -0.00109 96 2S 0.00047 0.02653 -0.00015 -0.00002 -0.00015 97 2PX 0.00004 -0.00058 -0.00002 0.00000 0.00004 98 2PY -0.00001 0.00006 -0.00002 -0.00002 0.00003 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S -0.00026 -0.00666 0.00070 0.00071 0.00175 101 3PX 0.00058 -0.00352 0.00044 0.00001 -0.00016 102 3PY -0.00027 0.00093 -0.00022 -0.00029 -0.00089 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX -0.00065 -0.00099 0.00002 0.00002 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0.00000 125 11 H 1S -0.00004 0.00001 -0.00005 -0.00001 -0.00001 126 2S -0.00012 0.00251 -0.00021 0.00002 0.00021 127 12 H 1S 0.00002 -0.00015 -0.00004 -0.00005 -0.00022 128 2S -0.00015 -0.00037 -0.00029 -0.00027 0.00115 129 13 H 1S 0.00000 -0.00002 0.00004 -0.00002 -0.00003 130 2S 0.00000 0.00019 0.00036 0.00051 0.00053 131 14 H 1S 0.00001 -0.00006 -0.00004 -0.00022 -0.00003 132 2S 0.00003 -0.00027 -0.00019 0.00129 -0.00014 6 7 8 9 10 O O O O O Eigenvalues -- -11.25162 -11.25155 -11.24944 -1.37686 -1.16640 1 1 C 1S 0.04848 -0.06667 -0.06380 -0.00083 -0.08661 2 2S 0.00138 -0.00213 -0.00203 0.00126 0.16524 3 2PX 0.00003 -0.00008 0.00015 -0.00002 -0.01109 4 2PY 0.00008 -0.00016 -0.00012 0.00068 0.05572 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00219 0.00785 0.00812 0.00370 0.10377 7 3PX -0.00049 0.00040 -0.00190 -0.00306 -0.00042 8 3PY -0.00055 0.00346 0.00291 0.00365 0.00660 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00016 -0.00029 -0.00047 0.00011 0.00777 11 4YY 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-0.00406 0.00000 -0.00103 0.00008 127 12 H 1S -0.00005 -0.00018 0.00000 0.00000 0.00000 128 2S 0.00076 0.00413 0.00000 -0.00006 0.00006 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 4ZZ 0.00016 122 4XY 0.00000 0.00182 123 4XZ 0.00000 0.00000 0.00285 124 4YZ 0.00000 0.00000 0.00000 0.00048 125 11 H 1S 0.00000 0.00001 0.00000 0.00000 0.21565 126 2S -0.00002 0.00001 0.00000 0.00000 0.10505 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00001 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 2S 0.14658 127 12 H 1S 0.00000 0.20396 128 2S 0.00023 0.07182 0.07092 129 13 H 1S 0.00000 -0.00001 -0.00020 0.20706 130 2S 0.00000 -0.00026 -0.00052 0.08323 0.08681 131 14 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00028 132 2S 0.00000 0.00000 -0.00008 -0.00028 -0.00076 131 132 131 14 H 1S 0.20758 132 2S 0.08313 0.08670 Gross orbital populations: 1 1 1 C 1S 1.99667 2 2S 0.67443 3 2PX 0.75024 4 2PY 0.73351 5 2PZ 0.49325 6 3S 0.49318 7 3PX 0.18097 8 3PY 0.34882 9 3PZ 0.45039 10 4XX 0.02116 11 4YY 0.03210 12 4ZZ -0.01878 13 4XY 0.01448 14 4XZ 0.00713 15 4YZ 0.00314 16 2 C 1S 1.99663 17 2S 0.66802 18 2PX 0.73378 19 2PY 0.73890 20 2PZ 0.52146 21 3S 0.49592 22 3PX 0.26195 23 3PY 0.25723 24 3PZ 0.47876 25 4XX 0.02523 26 4YY 0.02466 27 4ZZ -0.01840 28 4XY 0.01782 29 4XZ 0.00444 30 4YZ 0.00489 31 3 C 1S 1.99667 32 2S 0.67598 33 2PX 0.74387 34 2PY 0.75107 35 2PZ 0.48711 36 3S 0.48470 37 3PX 0.36548 38 3PY 0.17856 39 3PZ 0.42897 40 4XX 0.03059 41 4YY 0.02126 42 4ZZ -0.01867 43 4XY 0.01592 44 4XZ 0.00334 45 4YZ 0.00707 46 4 C 1S 1.99664 47 2S 0.66754 48 2PX 0.74780 49 2PY 0.71945 50 2PZ 0.55593 51 3S 0.47687 52 3PX 0.17500 53 3PY 0.21915 54 3PZ 0.49066 55 4XX 0.02264 56 4YY 0.02408 57 4ZZ -0.01692 58 4XY 0.01518 59 4XZ 0.00716 60 4YZ 0.00319 61 5 C 1S 1.99666 62 2S 0.67380 63 2PX 0.73823 64 2PY 0.74506 65 2PZ 0.49732 66 3S 0.47676 67 3PX 0.27374 68 3PY 0.28168 69 3PZ 0.45788 70 4XX 0.02475 71 4YY 0.02506 72 4ZZ -0.01876 73 4XY 0.01764 74 4XZ 0.00502 75 4YZ 0.00558 76 6 C 1S 1.99662 77 2S 0.66755 78 2PX 0.72966 79 2PY 0.74030 80 2PZ 0.52525 81 3S 0.49366 82 3PX 0.33911 83 3PY 0.18211 84 3PZ 0.47893 85 4XX 0.03121 86 4YY 0.02126 87 4ZZ -0.01835 88 4XY 0.01507 89 4XZ 0.00324 90 4YZ 0.00613 91 7 H 1S 0.52301 92 2S 0.26557 93 8 H 1S 0.52220 94 2S 0.25990 95 9 C 1S 1.99679 96 2S 0.69754 97 2PX 0.72733 98 2PY 0.73120 99 2PZ 0.38562 100 3S 0.42714 101 3PX 0.15740 102 3PY 0.15713 103 3PZ 0.28052 104 4XX 0.04428 105 4YY 0.02442 106 4ZZ -0.02328 107 4XY 0.03892 108 4XZ 0.01513 109 4YZ 0.00656 110 10 O 1S 1.99559 111 2S 0.91404 112 2PX 0.93583 113 2PY 1.11090 114 2PZ 0.76816 115 3S 0.96671 116 3PX 0.49209 117 3PY 0.69676 118 3PZ 0.60447 119 4XX 0.01475 120 4YY 0.00421 121 4ZZ 0.00022 122 4XY 0.00802 123 4XZ 0.01142 124 4YZ 0.00190 125 11 H 1S 0.53156 126 2S 0.30503 127 12 H 1S 0.51632 128 2S 0.23176 129 13 H 1S 0.52289 130 2S 0.26404 131 14 H 1S 0.52351 132 2S 0.26206 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.881767 0.537495 -0.042394 -0.028610 -0.045698 0.551103 2 C 0.537495 4.929517 0.529950 -0.043889 -0.032102 -0.042573 3 C -0.042394 0.529950 4.905665 0.526292 -0.046180 -0.031213 4 C -0.028610 -0.043889 0.526292 5.120787 0.520392 -0.040628 5 C -0.045698 -0.032102 -0.046180 0.520392 4.927780 0.539640 6 C 0.551103 -0.042573 -0.031213 -0.040628 0.539640 4.902793 7 H -0.028631 0.002309 0.000184 0.001683 -0.028589 0.382429 8 H 0.002223 0.000108 0.002497 -0.034419 0.376920 -0.025295 9 C -0.000134 0.002944 -0.030446 0.302372 -0.026656 0.002302 10 O -0.000006 0.000645 0.004541 -0.081281 0.002032 -0.000057 11 H -0.000033 0.000059 0.004683 -0.113844 0.007364 0.000102 12 H 0.002035 -0.026824 0.374688 -0.026734 0.002794 0.000039 13 H -0.029742 0.382809 -0.028561 0.002021 0.000245 0.002294 14 H 0.381321 -0.029159 0.002197 0.000224 0.002469 -0.029189 7 8 9 10 11 12 1 C -0.028631 0.002223 -0.000134 -0.000006 -0.000033 0.002035 2 C 0.002309 0.000108 0.002944 0.000645 0.000059 -0.026824 3 C 0.000184 0.002497 -0.030446 0.004541 0.004683 0.374688 4 C 0.001683 -0.034419 0.302372 -0.081281 -0.113844 -0.026734 5 C -0.028589 0.376920 -0.026656 0.002032 0.007364 0.002794 6 C 0.382429 -0.025295 0.002302 -0.000057 0.000102 0.000039 7 H 0.461885 -0.001206 -0.000064 0.000000 0.000001 0.000008 8 H -0.001206 0.458786 -0.000805 0.000030 0.003438 -0.000092 9 C -0.000064 -0.000805 4.463178 0.550361 0.406889 -0.003183 10 O 0.000000 0.000030 0.550361 8.085782 -0.044638 0.007657 11 H 0.000001 0.003438 0.406889 -0.044638 0.572331 0.000241 12 H 0.000008 -0.000092 -0.003183 0.007657 0.000241 0.418523 13 H -0.000097 0.000009 -0.000070 0.000001 0.000002 -0.000991 14 H -0.001331 -0.000098 0.000004 0.000000 0.000000 -0.000084 13 14 1 C -0.029742 0.381321 2 C 0.382809 -0.029159 3 C -0.028561 0.002197 4 C 0.002021 0.000224 5 C 0.000245 0.002469 6 C 0.002294 -0.029189 7 H -0.000097 -0.001331 8 H 0.000009 -0.000098 9 C -0.000070 0.000004 10 O 0.000001 0.000000 11 H 0.000002 0.000000 12 H -0.000991 -0.000084 13 H 0.460331 -0.001329 14 H -0.001329 0.460539 Mulliken charges: 1 1 C -0.180697 2 C -0.211287 3 C -0.171902 4 C -0.104365 5 C -0.200411 6 C -0.211746 7 H 0.211419 8 H 0.217904 9 C 0.333308 10 O -0.525069 11 H 0.163407 12 H 0.251923 13 H 0.213077 14 H 0.214438 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033741 2 C 0.001789 3 C 0.080022 4 C -0.104365 5 C 0.017494 6 C -0.000326 9 C 0.496715 10 O -0.525069 Electronic spatial extent (au): = 937.1136 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7423 Y= -2.5190 Z= 0.0000 Tot= 3.7237 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8198 YY= -46.7172 ZZ= -49.3758 XY= 7.5164 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1511 YY= 0.2537 ZZ= -2.4049 XY= 7.5164 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.2531 YYY= -22.4704 ZZZ= 0.0000 XYY= 20.2480 XXY= -11.8993 XXZ= 0.0000 XZZ= -3.5665 YZZ= 7.5761 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -370.3477 YYYY= -776.7659 ZZZZ= -50.4655 XXXY= 105.1029 XXXZ= 0.0000 YYYX= 139.1230 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -210.1743 XXZZ= -80.3542 YYZZ= -144.2226 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 30.5166 N-N= 3.204617314641D+02 E-N=-1.443121519464D+03 KE= 3.425574883800D+02 Symmetry A' KE= 3.330852282903D+02 Symmetry A" KE= 9.472260089711D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.561574 29.149808 2 O -11.338010 16.009654 3 O -11.261470 16.002142 4 O -11.258561 16.001986 5 O -11.253969 15.998176 6 O -11.251618 16.005330 7 O -11.251549 16.007054 8 O -11.249438 16.007032 9 O -1.376856 2.618301 10 O -1.166404 1.472795 11 O -1.045719 1.595304 12 O -1.028741 1.569248 13 O -0.890004 1.598417 14 O -0.841789 1.419797 15 O -0.787787 1.519420 16 O -0.714576 1.088351 17 O -0.672736 1.402090 18 O -0.647000 1.711714 19 O -0.614656 1.368143 20 O -0.607092 1.797018 21 O -0.600146 1.212968 22 O -0.545368 1.248712 23 O -0.525171 1.490778 24 O -0.505998 1.391511 25 O -0.493312 1.288622 26 O -0.424073 2.105575 27 O -0.349725 1.077618 28 O -0.346015 1.121178 29 V 0.078072 1.352415 30 V 0.129677 1.178178 31 V 0.214257 1.499050 32 V 0.228504 0.846811 33 V 0.256017 0.883490 34 V 0.294856 0.904756 35 V 0.301301 0.977342 36 V 0.324800 0.997430 37 V 0.327540 1.064368 38 V 0.363688 1.449460 39 V 0.414377 1.220538 40 V 0.437539 1.580968 41 V 0.467266 1.384483 42 V 0.490802 1.438367 43 V 0.506201 1.475445 44 V 0.562643 1.978032 45 V 0.691954 1.669742 46 V 0.725445 2.079402 47 V 0.727766 1.839748 48 V 0.749648 1.976374 49 V 0.753026 1.910502 50 V 0.764032 2.162387 51 V 0.764704 2.121976 52 V 0.806957 2.230817 53 V 0.813712 2.107115 54 V 0.823602 1.911016 55 V 0.826429 2.173038 56 V 0.856580 2.269226 57 V 0.860416 2.201684 58 V 0.893830 2.368662 59 V 0.933075 2.360385 60 V 0.958955 2.955071 61 V 1.003951 2.464100 62 V 1.047443 2.590395 63 V 1.072808 2.717214 64 V 1.081348 2.767659 65 V 1.099255 2.792930 66 V 1.101406 2.833475 67 V 1.119520 2.605082 68 V 1.132843 2.663499 69 V 1.176773 2.750206 70 V 1.187817 2.781716 71 V 1.203702 2.558935 72 V 1.234376 2.765951 73 V 1.293888 2.484865 74 V 1.300389 3.671616 75 V 1.302757 2.268414 76 V 1.365264 2.489513 77 V 1.392881 2.543098 78 V 1.425878 2.847776 79 V 1.493035 2.397402 80 V 1.503854 2.798025 81 V 1.564160 2.463069 82 V 1.577458 2.839854 83 V 1.682163 2.577878 84 V 1.691633 2.608966 85 V 1.697898 2.635681 86 V 1.728650 2.654969 87 V 1.754519 2.682153 88 V 1.772269 2.697033 89 V 1.817067 2.778173 90 V 1.843208 2.720968 91 V 2.000687 2.903816 92 V 2.051297 2.857056 93 V 2.053190 3.204839 94 V 2.096763 3.210509 95 V 2.137179 3.139033 96 V 2.163627 3.218578 97 V 2.218939 3.335503 98 V 2.282990 3.122917 99 V 2.283620 3.496730 100 V 2.324911 3.500168 101 V 2.353019 3.584542 102 V 2.370843 3.591241 103 V 2.447022 3.344147 104 V 2.453123 3.587122 105 V 2.458441 3.615007 106 V 2.516804 3.421249 107 V 2.601048 3.543407 108 V 2.617112 3.561911 109 V 2.627711 3.824493 110 V 2.681704 3.616445 111 V 2.687140 4.292647 112 V 2.857722 3.990754 113 V 2.908307 4.189545 114 V 2.916031 3.830132 115 V 2.944772 4.286504 116 V 3.003014 3.945683 117 V 3.063901 4.363086 118 V 3.078871 4.595608 119 V 3.084030 4.535472 120 V 3.183296 4.608627 121 V 3.270618 4.703995 122 V 3.334381 5.006338 123 V 3.495078 5.093482 124 V 3.779573 5.250104 125 V 4.310777 10.418259 126 V 4.492908 10.220565 127 V 4.515499 10.301711 128 V 4.528351 10.240361 129 V 4.623148 10.337027 130 V 4.735635 10.150457 131 V 4.810371 10.137651 132 V 5.115566 10.440017 Total kinetic energy from orbitals= 3.425574883800D+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: Benzaldehyde Storage needed: 53006 in NPA, 70303 in NBO ( 33553340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99909 -11.10037 2 C 1 S Val( 2S) 0.96330 -0.18426 3 C 1 S Ryd( 3S) 0.00063 1.43848 4 C 1 S Ryd( 4S) 0.00002 4.34377 5 C 1 px Val( 2p) 1.06658 -0.02858 6 C 1 px Ryd( 3p) 0.00638 0.91009 7 C 1 py Val( 2p) 1.19053 -0.05558 8 C 1 py Ryd( 3p) 0.00650 1.32722 9 C 1 pz Val( 2p) 0.95062 -0.06047 10 C 1 pz Ryd( 3p) 0.00137 0.83553 11 C 1 dxy Ryd( 3d) 0.00126 2.70160 12 C 1 dxz Ryd( 3d) 0.00074 2.22063 13 C 1 dyz Ryd( 3d) 0.00064 2.07853 14 C 1 dx2y2 Ryd( 3d) 0.00143 2.68997 15 C 1 dz2 Ryd( 3d) 0.00075 2.57475 16 C 2 S Cor( 1S) 1.99909 -11.09178 17 C 2 S Val( 2S) 0.95917 -0.17683 18 C 2 S Ryd( 3S) 0.00071 1.42201 19 C 2 S Ryd( 4S) 0.00002 4.36947 20 C 2 px Val( 2p) 1.13292 -0.04080 21 C 2 px Ryd( 3p) 0.00653 1.14963 22 C 2 py Val( 2p) 1.12433 -0.03742 23 C 2 py Ryd( 3p) 0.00664 1.10577 24 C 2 pz Val( 2p) 1.00703 -0.06891 25 C 2 pz Ryd( 3p) 0.00143 0.83874 26 C 2 dxy Ryd( 3d) 0.00143 2.69463 27 C 2 dxz Ryd( 3d) 0.00062 2.14849 28 C 2 dyz Ryd( 3d) 0.00069 2.16494 29 C 2 dx2y2 Ryd( 3d) 0.00123 2.71283 30 C 2 dz2 Ryd( 3d) 0.00073 2.58537 31 C 3 S Cor( 1S) 1.99905 -11.09200 32 C 3 S Val( 2S) 0.95496 -0.16365 33 C 3 S Ryd( 3S) 0.00070 1.48719 34 C 3 S Ryd( 4S) 0.00002 4.33155 35 C 3 px Val( 2p) 1.19330 -0.05079 36 C 3 px Ryd( 3p) 0.00683 1.31359 37 C 3 py Val( 2p) 1.06949 -0.02169 38 C 3 py Ryd( 3p) 0.00717 1.00359 39 C 3 pz Val( 2p) 0.92287 -0.04967 40 C 3 pz Ryd( 3p) 0.00101 0.84189 41 C 3 dxy Ryd( 3d) 0.00135 2.72334 42 C 3 dxz Ryd( 3d) 0.00060 2.10642 43 C 3 dyz Ryd( 3d) 0.00074 2.22022 44 C 3 dx2y2 Ryd( 3d) 0.00126 2.73580 45 C 3 dz2 Ryd( 3d) 0.00072 2.61464 46 C 4 S Cor( 1S) 1.99894 -11.09013 47 C 4 S Val( 2S) 0.91261 -0.15154 48 C 4 S Ryd( 3S) 0.00074 1.20292 49 C 4 S Ryd( 4S) 0.00005 4.57847 50 C 4 px Val( 2p) 1.10091 -0.04687 51 C 4 px Ryd( 3p) 0.00665 1.35082 52 C 4 py Val( 2p) 1.10100 -0.06339 53 C 4 py Ryd( 3p) 0.00653 1.46384 54 C 4 pz Val( 2p) 1.07149 -0.08208 55 C 4 pz Ryd( 3p) 0.00139 0.91468 56 C 4 dxy Ryd( 3d) 0.00114 2.82463 57 C 4 dxz Ryd( 3d) 0.00075 2.21941 58 C 4 dyz Ryd( 3d) 0.00031 2.18111 59 C 4 dx2y2 Ryd( 3d) 0.00154 2.80529 60 C 4 dz2 Ryd( 3d) 0.00064 2.63335 61 C 5 S Cor( 1S) 1.99905 -11.10006 62 C 5 S Val( 2S) 0.95063 -0.17161 63 C 5 S Ryd( 3S) 0.00062 1.55555 64 C 5 S Ryd( 4S) 0.00002 4.24796 65 C 5 px Val( 2p) 1.12672 -0.04117 66 C 5 px Ryd( 3p) 0.00600 1.14205 67 C 5 py Val( 2p) 1.13038 -0.05016 68 C 5 py Ryd( 3p) 0.00616 1.15543 69 C 5 pz Val( 2p) 0.95503 -0.06560 70 C 5 pz Ryd( 3p) 0.00116 0.83185 71 C 5 dxy Ryd( 3d) 0.00144 2.70312 72 C 5 dxz Ryd( 3d) 0.00062 2.15674 73 C 5 dyz Ryd( 3d) 0.00072 2.15298 74 C 5 dx2y2 Ryd( 3d) 0.00116 2.73373 75 C 5 dz2 Ryd( 3d) 0.00073 2.60720 76 C 6 S Cor( 1S) 1.99909 -11.09351 77 C 6 S Val( 2S) 0.95702 -0.17823 78 C 6 S Ryd( 3S) 0.00073 1.41756 79 C 6 S Ryd( 4S) 0.00002 4.36735 80 C 6 px Val( 2p) 1.18687 -0.05449 81 C 6 px Ryd( 3p) 0.00672 1.31501 82 C 6 py Val( 2p) 1.06873 -0.02890 83 C 6 py Ryd( 3p) 0.00676 0.93076 84 C 6 pz Val( 2p) 1.01267 -0.07224 85 C 6 pz Ryd( 3p) 0.00155 0.83537 86 C 6 dxy Ryd( 3d) 0.00127 2.70427 87 C 6 dxz Ryd( 3d) 0.00065 2.08995 88 C 6 dyz Ryd( 3d) 0.00062 2.21908 89 C 6 dx2y2 Ryd( 3d) 0.00137 2.69802 90 C 6 dz2 Ryd( 3d) 0.00073 2.58605 91 H 7 S Val( 1S) 0.76310 0.18514 92 H 7 S Ryd( 2S) 0.00047 0.70270 93 H 8 S Val( 1S) 0.76609 0.17175 94 H 8 S Ryd( 2S) 0.00072 0.71202 95 C 9 S Cor( 1S) 1.99941 -11.20690 96 C 9 S Val( 2S) 0.92007 -0.19268 97 C 9 S Ryd( 3S) 0.00703 1.35781 98 C 9 S Ryd( 4S) 0.00010 3.97109 99 C 9 px Val( 2p) 0.88449 0.03830 100 C 9 px Ryd( 3p) 0.01545 1.11679 101 C 9 py Val( 2p) 0.99282 0.01066 102 C 9 py Ryd( 3p) 0.00422 0.86809 103 C 9 pz Val( 2p) 0.65581 -0.01064 104 C 9 pz Ryd( 3p) 0.00128 0.76421 105 C 9 dxy Ryd( 3d) 0.00321 2.87834 106 C 9 dxz Ryd( 3d) 0.00170 2.43797 107 C 9 dyz Ryd( 3d) 0.00060 2.16786 108 C 9 dx2y2 Ryd( 3d) 0.00276 2.77558 109 C 9 dz2 Ryd( 3d) 0.00071 2.59618 110 O 10 S Cor( 1S) 1.99981 -20.29939 111 O 10 S Val( 2S) 1.70553 -1.13697 112 O 10 S Ryd( 3S) 0.00056 2.15665 113 O 10 S Ryd( 4S) 0.00003 3.68952 114 O 10 px Val( 2p) 1.63373 -0.41159 115 O 10 px Ryd( 3p) 0.00079 1.54400 116 O 10 py Val( 2p) 1.87044 -0.43644 117 O 10 py Ryd( 3p) 0.00326 1.47935 118 O 10 pz Val( 2p) 1.39842 -0.28435 119 O 10 pz Ryd( 3p) 0.00034 1.29352 120 O 10 dxy Ryd( 3d) 0.00531 2.47938 121 O 10 dxz Ryd( 3d) 0.00561 2.15068 122 O 10 dyz Ryd( 3d) 0.00094 2.10831 123 O 10 dx2y2 Ryd( 3d) 0.00550 2.48728 124 O 10 dz2 Ryd( 3d) 0.00172 2.33262 125 H 11 S Val( 1S) 0.85370 0.09260 126 H 11 S Ryd( 2S) 0.00188 0.77299 127 H 12 S Val( 1S) 0.74209 0.21070 128 H 12 S Ryd( 2S) 0.00115 0.72989 129 H 13 S Val( 1S) 0.76236 0.18908 130 H 13 S Ryd( 2S) 0.00047 0.70648 131 H 14 S Val( 1S) 0.76350 0.18359 132 H 14 S Ryd( 2S) 0.00045 0.70090 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.18983 1.99909 4.17103 0.01971 6.18983 C 2 -0.24256 1.99909 4.22344 0.02003 6.24256 C 3 -0.16008 1.99905 4.14063 0.02041 6.16008 C 4 -0.20467 1.99894 4.18600 0.01973 6.20467 C 5 -0.18045 1.99905 4.16277 0.01863 6.18045 C 6 -0.24479 1.99909 4.22529 0.02041 6.24479 H 7 0.23643 0.00000 0.76310 0.00047 0.76357 H 8 0.23319 0.00000 0.76609 0.00072 0.76681 C 9 0.51035 1.99941 3.45319 0.03706 5.48965 O 10 -0.63198 1.99981 6.60811 0.02406 8.63198 H 11 0.14442 0.00000 0.85370 0.00188 0.85558 H 12 0.25677 0.00000 0.74209 0.00115 0.74323 H 13 0.23717 0.00000 0.76236 0.00047 0.76283 H 14 0.23605 0.00000 0.76350 0.00045 0.76395 ======================================================================= * Total * 0.00000 15.99354 39.82129 0.18517 56.00000 Natural Population -------------------------------------------------------- Core 15.99354 ( 99.9596% of 16) Valence 39.82129 ( 99.5532% of 40) Natural Minimal Basis 55.81483 ( 99.6693% of 56) Natural Rydberg Basis 0.18517 ( 0.3307% of 56) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.21)3p( 0.01) C 2 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 3 [core]2S( 0.95)2p( 3.19)3p( 0.02) C 4 [core]2S( 0.91)2p( 3.27)3p( 0.01) C 5 [core]2S( 0.95)2p( 3.21)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.27)3p( 0.02) H 7 1S( 0.76) H 8 1S( 0.77) C 9 [core]2S( 0.92)2p( 2.53)3S( 0.01)3p( 0.02)3d( 0.01) O 10 [core]2S( 1.71)2p( 4.90)3d( 0.02) H 11 1S( 0.85) H 12 1S( 0.74) H 13 1S( 0.76) H 14 1S( 0.76) 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 52.74966 3.25034 8 15 0 5 3 3 0.46 2(2) 1.90 52.74966 3.25034 8 15 0 5 3 3 0.46 3(1) 1.80 52.74966 3.25034 8 15 0 5 3 3 0.46 4(2) 1.80 52.74966 3.25034 8 15 0 5 3 3 0.46 5(1) 1.70 52.74966 3.25034 8 15 0 5 3 3 0.46 6(2) 1.70 52.74966 3.25034 8 15 0 5 3 3 0.46 7(1) 1.60 54.61725 1.38275 8 18 0 2 0 3 0.44 8(2) 1.60 54.56388 1.43612 8 18 0 2 0 3 0.46 9(3) 1.60 54.02845 1.97155 8 17 0 3 1 3 0.44 10(4) 1.60 54.61725 1.38275 8 18 0 2 0 3 0.44 11(1) 1.50 54.61725 1.38275 8 18 0 2 0 3 0.44 12(2) 1.50 54.56388 1.43612 8 18 0 2 0 3 0.46 13(3) 1.50 54.02845 1.97155 8 17 0 3 1 3 0.44 14(4) 1.50 54.61725 1.38275 8 18 0 2 0 3 0.44 15(1) 1.60 54.61725 1.38275 8 18 0 2 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 -------------------------------------------------------- Core 15.99355 ( 99.960% of 16) Valence Lewis 38.62369 ( 96.559% of 40) ================== ============================ Total Lewis 54.61725 ( 97.531% of 56) ----------------------------------------------------- Valence non-Lewis 1.27628 ( 2.279% of 56) Rydberg non-Lewis 0.10647 ( 0.190% of 56) ================== ============================ Total non-Lewis 1.38275 ( 2.469% of 56) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98223) BD ( 1) C 1 - C 2 ( 50.09%) 0.7077* C 1 s( 35.09%)p 1.85( 64.82%)d 0.00( 0.09%) -0.0001 0.5923 -0.0086 0.0005 -0.7726 -0.0345 0.2224 -0.0264 0.0000 0.0000 -0.0159 0.0000 0.0000 0.0204 -0.0155 ( 49.91%) 0.7065* C 2 s( 34.87%)p 1.87( 65.04%)d 0.00( 0.09%) -0.0001 0.5905 -0.0090 0.0004 0.7633 0.0143 -0.2566 -0.0420 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0222 -0.0154 2. (1.98203) BD ( 1) C 1 - C 6 ( 49.96%) 0.7068* C 1 s( 35.13%)p 1.84( 64.78%)d 0.00( 0.09%) -0.0001 0.5926 -0.0090 0.0005 0.6050 0.0425 0.5291 -0.0088 0.0000 0.0000 0.0259 0.0000 0.0000 0.0008 -0.0154 ( 50.04%) 0.7074* C 6 s( 35.07%)p 1.85( 64.84%)d 0.00( 0.09%) -0.0001 0.5921 -0.0084 0.0007 -0.5808 0.0051 -0.5560 -0.0441 0.0000 0.0000 0.0254 0.0000 0.0000 0.0040 -0.0153 3. (1.65269) BD ( 2) C 1 - C 6 ( 47.68%) 0.6905* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0267 0.0000 0.0070 0.0280 0.0000 0.0000 ( 52.32%) 0.7233* C 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0282 0.0000 -0.0274 -0.0015 0.0000 0.0000 4. (1.98465) BD ( 1) C 1 - H 14 ( 61.82%) 0.7863* C 1 s( 29.73%)p 2.36( 70.16%)d 0.00( 0.10%) 0.0003 -0.5451 -0.0144 0.0007 -0.1819 0.0038 0.8175 -0.0163 0.0000 0.0000 0.0118 0.0000 0.0000 0.0252 0.0165 ( 38.18%) 0.6179* H 14 s(100.00%) -1.0000 -0.0011 5. (1.98157) BD ( 1) C 2 - C 3 ( 49.90%) 0.7064* C 2 s( 35.21%)p 1.84( 64.70%)d 0.00( 0.09%) -0.0001 0.5933 -0.0092 0.0008 -0.1952 -0.0404 0.7791 0.0173 0.0000 0.0000 -0.0097 0.0000 0.0000 -0.0240 -0.0153 ( 50.10%) 0.7078* C 3 s( 35.48%)p 1.82( 64.43%)d 0.00( 0.09%) -0.0001 0.5956 -0.0110 -0.0001 0.1574 -0.0323 -0.7858 -0.0300 0.0000 0.0000 -0.0131 0.0000 0.0000 -0.0221 -0.0151 6. (1.65086) BD ( 2) C 2 - C 3 ( 53.09%) 0.7287* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0286 0.0000 0.0118 0.0253 0.0000 0.0000 ( 46.91%) 0.6849* C 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0209 0.0000 0.0213 -0.0215 0.0000 0.0000 7. (1.98450) BD ( 1) C 2 - H 13 ( 61.90%) 0.7867* C 2 s( 29.87%)p 2.34( 70.03%)d 0.00( 0.10%) -0.0003 0.5463 0.0149 -0.0009 -0.6133 0.0112 -0.5691 0.0115 0.0000 0.0000 0.0272 0.0000 0.0000 0.0020 -0.0162 ( 38.10%) 0.6173* H 13 s(100.00%) 1.0000 0.0012 8. (1.97583) BD ( 1) C 3 - C 4 ( 48.72%) 0.6980* C 3 s( 34.09%)p 1.93( 65.82%)d 0.00( 0.09%) -0.0001 0.5838 -0.0087 0.0009 0.5873 -0.0023 0.5589 0.0310 0.0000 0.0000 0.0257 0.0000 0.0000 0.0042 -0.0158 ( 51.28%) 0.7161* C 4 s( 34.75%)p 1.88( 65.17%)d 0.00( 0.08%) -0.0003 0.5894 -0.0035 0.0012 -0.6036 -0.0194 -0.5358 0.0040 0.0000 0.0000 0.0242 0.0000 0.0000 0.0027 -0.0143 9. (1.98279) BD ( 1) C 3 - H 12 ( 62.91%) 0.7932* C 3 s( 30.38%)p 2.29( 69.52%)d 0.00( 0.10%) 0.0003 -0.5510 -0.0152 0.0006 0.7926 -0.0161 -0.2582 0.0081 0.0000 0.0000 0.0167 0.0000 0.0000 -0.0210 0.0160 ( 37.09%) 0.6090* H 12 s(100.00%) -1.0000 -0.0025 10. (1.97787) BD ( 1) C 4 - C 5 ( 50.88%) 0.7133* C 4 s( 34.71%)p 1.88( 65.21%)d 0.00( 0.08%) -0.0002 0.5891 -0.0054 0.0007 0.7751 0.0160 -0.2256 0.0111 0.0000 0.0000 -0.0125 0.0000 0.0000 0.0213 -0.0146 ( 49.12%) 0.7008* C 5 s( 34.78%)p 1.87( 65.13%)d 0.00( 0.09%) -0.0001 0.5897 -0.0076 0.0012 -0.7634 -0.0117 0.2600 0.0281 0.0000 0.0000 -0.0141 0.0000 0.0000 0.0214 -0.0156 11. (1.65904) BD ( 2) C 4 - C 5 ( 54.50%) 0.7383* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0203 0.0000 0.0151 -0.0090 0.0000 0.0000 ( 45.50%) 0.6745* C 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0176 0.0000 -0.0266 -0.0062 0.0000 0.0000 12. (1.98480) BD ( 1) C 4 - C 9 ( 53.28%) 0.7299* C 4 s( 30.48%)p 2.28( 69.42%)d 0.00( 0.10%) -0.0001 0.5520 0.0049 -0.0023 -0.1828 0.0018 0.8129 -0.0010 0.0000 0.0000 -0.0112 0.0000 0.0000 -0.0259 -0.0158 ( 46.72%) 0.6835* C 9 s( 37.12%)p 1.69( 62.75%)d 0.00( 0.13%) 0.0002 0.6092 0.0008 -0.0009 0.1365 0.0110 -0.7802 -0.0091 0.0000 0.0000 -0.0141 0.0000 0.0000 -0.0294 -0.0146 13. (1.98138) BD ( 1) C 5 - C 6 ( 50.37%) 0.7097* C 5 s( 35.63%)p 1.80( 64.28%)d 0.00( 0.09%) -0.0001 0.5968 -0.0100 -0.0002 0.1954 0.0400 -0.7764 -0.0139 0.0000 0.0000 -0.0093 0.0000 0.0000 -0.0236 -0.0151 ( 49.63%) 0.7045* C 6 s( 34.96%)p 1.86( 64.95%)d 0.00( 0.09%) -0.0001 0.5912 -0.0105 0.0003 -0.1555 0.0296 0.7895 0.0340 0.0000 0.0000 -0.0123 0.0000 0.0000 -0.0229 -0.0155 14. (1.98364) BD ( 1) C 5 - H 8 ( 61.71%) 0.7855* C 5 s( 29.53%)p 2.38( 70.36%)d 0.00( 0.10%) -0.0003 0.5433 0.0143 -0.0007 0.6135 -0.0057 0.5718 -0.0172 0.0000 0.0000 0.0274 0.0000 0.0000 0.0013 -0.0164 ( 38.29%) 0.6188* H 8 s(100.00%) 1.0000 0.0017 15. (1.98462) BD ( 1) C 6 - H 7 ( 61.86%) 0.7865* C 6 s( 29.92%)p 2.34( 69.98%)d 0.00( 0.10%) -0.0003 0.5468 0.0154 -0.0008 0.7976 -0.0158 -0.2517 0.0045 0.0000 0.0000 -0.0155 0.0000 0.0000 0.0224 -0.0161 ( 38.14%) 0.6176* H 7 s(100.00%) 1.0000 0.0011 16. (1.99704) BD ( 1) C 9 - O 10 ( 33.95%) 0.5827* C 9 s( 31.54%)p 2.16( 68.26%)d 0.01( 0.19%) 0.0001 -0.5582 0.0619 0.0042 0.7657 0.0638 -0.3001 -0.0467 0.0000 0.0000 0.0269 0.0000 0.0000 -0.0311 0.0153 ( 66.05%) 0.8127* O 10 s( 41.81%)p 1.38( 57.71%)d 0.01( 0.48%) 0.0000 -0.6465 0.0111 0.0012 -0.7063 -0.0109 0.2794 0.0010 0.0000 0.0000 0.0432 0.0000 0.0000 -0.0431 0.0331 17. (1.98621) BD ( 2) C 9 - O 10 ( 30.44%) 0.5517* C 9 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0441 0.0000 -0.0514 0.0165 0.0000 0.0000 ( 69.56%) 0.8340* O 10 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0032 0.0000 0.0633 -0.0260 0.0000 0.0000 18. (1.98904) BD ( 1) C 9 - H 11 ( 58.37%) 0.7640* C 9 s( 31.44%)p 2.18( 68.41%)d 0.00( 0.15%) -0.0003 0.5596 0.0343 0.0028 0.6216 -0.0367 0.5444 0.0055 0.0000 0.0000 0.0326 0.0000 0.0000 0.0123 -0.0169 ( 41.63%) 0.6452* H 11 s(100.00%) 1.0000 0.0073 19. (1.99909) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99909) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99906) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99894) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99906) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99909) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99941) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99981) CR ( 1) O 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.98440) LP ( 1) O 10 s( 58.13%)p 0.72( 41.81%)d 0.00( 0.07%) -0.0004 0.7624 0.0061 0.0007 -0.5957 -0.0071 0.2514 0.0029 0.0000 0.0000 0.0169 0.0000 0.0000 -0.0160 0.0111 28. (1.91848) LP ( 2) O 10 s( 0.02%)p99.99( 99.74%)d14.30( 0.24%) 0.0000 0.0112 0.0065 0.0006 -0.3761 0.0021 -0.9252 0.0066 0.0000 0.0000 -0.0339 0.0000 0.0000 -0.0354 -0.0007 29. (0.00605) RY*( 1) C 1 s( 0.97%)p97.58( 94.73%)d 4.42( 4.29%) 0.0000 -0.0112 0.0924 0.0324 0.0074 0.2094 -0.0314 -0.9500 0.0000 0.0000 0.0877 0.0000 0.0000 0.1873 0.0133 30. (0.00343) RY*( 2) C 1 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0046 0.0011 -0.0525 0.9734 -0.0119 0.2151 0.0000 0.0000 -0.0523 0.0000 0.0000 0.0249 0.0005 31. (0.00089) RY*( 3) C 1 s( 0.00%)p 1.00( 1.01%)d98.49( 98.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0107 0.0997 0.0000 0.9663 0.2369 0.0000 0.0000 32. (0.00055) RY*( 4) C 1 s( 0.00%)p 1.00( 93.57%)d 0.07( 6.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0212 0.9671 0.0000 -0.1497 0.2046 0.0000 0.0000 33. (0.00018) RY*( 5) C 1 s( 92.31%)p 0.00( 0.28%)d 0.08( 7.41%) 0.0000 0.0060 0.9608 -0.0006 -0.0019 -0.0191 0.0267 0.0411 0.0000 0.0000 -0.1823 0.0000 0.0000 -0.1622 0.1209 34. (0.00012) RY*( 6) C 1 s( 0.86%)p 0.50( 0.43%)d99.99( 98.70%) 0.0000 0.0007 0.0921 -0.0125 -0.0353 0.0534 -0.0052 0.0151 0.0000 0.0000 0.8891 0.0000 0.0000 -0.4430 0.0177 35. (0.00001) RY*( 7) C 1 s( 99.88%)p 0.00( 0.10%)d 0.00( 0.02%) 36. (0.00001) RY*( 8) C 1 s( 1.53%)p 0.00( 0.01%)d64.54( 98.47%) 37. (0.00001) RY*( 9) C 1 s( 4.50%)p 1.11( 5.02%)d20.09( 90.48%) 38. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 5.51%)d17.16( 94.49%) 39. (0.00611) RY*( 1) C 2 s( 0.80%)p99.99( 94.96%)d 5.30( 4.24%) 0.0000 -0.0114 0.0836 0.0298 -0.0237 -0.7073 -0.0209 -0.6695 0.0000 0.0000 -0.2051 0.0000 0.0000 -0.0142 0.0130 40. (0.00355) RY*( 2) C 2 s( 0.05%)p99.99( 99.55%)d 7.13( 0.39%) 0.0000 0.0005 0.0234 0.0004 -0.0371 0.6847 0.0405 -0.7237 0.0000 0.0000 0.0150 0.0000 0.0000 -0.0607 0.0007 41. (0.00073) RY*( 3) C 2 s( 0.00%)p 1.00( 3.43%)d28.18( 96.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0151 0.1845 0.0000 0.6839 -0.7057 0.0000 0.0000 42. (0.00052) RY*( 4) C 2 s( 0.00%)p 1.00( 90.53%)d 0.10( 9.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.9513 0.0000 0.0554 0.3028 0.0000 0.0000 43. (0.00024) RY*( 5) C 2 s( 94.48%)p 0.00( 0.28%)d 0.06( 5.25%) 0.0000 0.0046 0.9709 0.0449 0.0198 0.0125 0.0181 0.0435 0.0000 0.0000 0.2134 0.0000 0.0000 0.0506 0.0660 44. (0.00012) RY*( 6) C 2 s( 0.15%)p 3.25( 0.50%)d99.99( 99.34%) 0.0000 -0.0008 0.0273 0.0282 0.0257 -0.0453 -0.0256 0.0406 0.0000 0.0000 0.1060 0.0000 0.0000 -0.9908 -0.0230 45. (0.00001) RY*( 7) C 2 s( 99.85%)p 0.00( 0.08%)d 0.00( 0.07%) 46. (0.00001) RY*( 8) C 2 s( 0.49%)p 0.02( 0.01%)d99.99( 99.50%) 47. (0.00001) RY*( 9) C 2 s( 4.22%)p 1.15( 4.85%)d21.53( 90.92%) 48. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 6.12%)d15.33( 93.88%) 49. (0.00700) RY*( 1) C 3 s( 0.06%)p99.99( 97.27%)d43.47( 2.67%) 0.0000 -0.0054 0.0098 0.0221 -0.0317 -0.7399 -0.0024 0.6513 0.0000 0.0000 0.0785 0.0000 0.0000 -0.1431 0.0086 50. (0.00437) RY*( 2) C 3 s( 0.42%)p99.99( 98.15%)d 3.41( 1.43%) 0.0000 -0.0101 0.0616 0.0169 0.0003 -0.6430 0.0455 -0.7524 0.0000 0.0000 0.1156 0.0000 0.0000 -0.0295 0.0067 51. (0.00098) RY*( 3) C 3 s( 0.00%)p 1.00( 33.68%)d 1.97( 66.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0225 0.5799 0.0000 0.2820 0.7640 0.0000 0.0000 52. (0.00050) RY*( 4) C 3 s( 0.00%)p 1.00( 61.70%)d 0.62( 38.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 0.7855 0.0000 0.0549 -0.6165 0.0000 0.0000 53. (0.00023) RY*( 5) C 3 s( 91.10%)p 0.01( 0.46%)d 0.09( 8.44%) 0.0000 0.0056 0.9537 0.0375 0.0209 0.0170 -0.0178 0.0594 0.0000 0.0000 0.0404 0.0000 0.0000 0.2757 0.0820 54. (0.00010) RY*( 6) C 3 s( 2.16%)p 0.43( 0.94%)d44.77( 96.90%) 55. (0.00002) RY*( 7) C 3 s( 9.56%)p 0.32( 3.04%)d 9.14( 87.40%) 56. (0.00001) RY*( 8) C 3 s( 95.99%)p 0.00( 0.36%)d 0.04( 3.65%) 57. (0.00001) RY*( 9) C 3 s( 0.75%)p 0.02( 0.02%)d99.99( 99.24%) 58. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 4.72%)d20.19( 95.28%) 59. (0.00740) RY*( 1) C 4 s( 2.83%)p33.42( 94.51%)d 0.94( 2.66%) 0.0000 -0.0067 0.1669 0.0196 0.0055 -0.5382 0.0126 0.8094 0.0000 0.0000 0.0240 0.0000 0.0000 0.1614 0.0050 60. (0.00559) RY*( 2) C 4 s( 0.02%)p99.99( 97.45%)d99.99( 2.52%) 0.0000 0.0032 0.0056 0.0131 0.0215 -0.8295 -0.0008 -0.5347 0.0000 0.0000 -0.1404 0.0000 0.0000 -0.0710 -0.0219 61. (0.00088) RY*( 3) C 4 s( 0.00%)p 1.00( 5.73%)d16.44( 94.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0079 0.2393 0.0000 0.9537 0.1820 0.0000 0.0000 62. (0.00084) RY*( 4) C 4 s( 0.00%)p 1.00( 93.32%)d 0.07( 6.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0239 0.9657 0.0000 -0.2526 0.0549 0.0000 0.0000 63. (0.00049) RY*( 5) C 4 s( 88.31%)p 0.02( 1.36%)d 0.12( 10.33%) 0.0000 0.0034 0.9397 0.0054 0.0103 0.0699 -0.0134 -0.0920 0.0000 0.0000 0.1247 0.0000 0.0000 -0.2959 0.0117 64. (0.00018) RY*( 6) C 4 s( 0.00%)p 1.00( 0.98%)d99.99( 99.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0092 -0.0986 0.0000 -0.1625 0.9817 0.0000 0.0000 65. (0.00014) RY*( 7) C 4 s( 4.81%)p 0.35( 1.68%)d19.43( 93.51%) 0.0000 0.0024 0.2158 0.0394 -0.0291 0.1259 -0.0106 -0.0016 0.0000 0.0000 -0.9061 0.0000 0.0000 0.3353 0.0409 66. (0.00009) RY*( 8) C 4 s( 16.64%)p 0.26( 4.25%)d 4.75( 79.11%) 67. (0.00003) RY*( 9) C 4 s( 87.03%)p 0.01( 0.81%)d 0.14( 12.16%) 68. (0.00001) RY*(10) C 4 s( 0.42%)p 0.30( 0.13%)d99.99( 99.45%) 69. (0.00615) RY*( 1) C 5 s( 0.22%)p99.99( 96.22%)d16.22( 3.56%) 0.0000 -0.0070 0.0405 0.0224 0.0228 0.6049 0.0198 0.7716 0.0000 0.0000 -0.1873 0.0000 0.0000 -0.0181 0.0133 70. (0.00347) RY*( 2) C 5 s( 0.40%)p99.99( 98.66%)d 2.37( 0.94%) 0.0000 -0.0111 0.0587 0.0204 -0.0297 0.7748 0.0321 -0.6199 0.0000 0.0000 -0.0442 0.0000 0.0000 0.0864 0.0032 71. (0.00104) RY*( 3) C 5 s( 0.00%)p 1.00( 16.35%)d 5.11( 83.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0058 0.4044 0.0000 -0.6365 0.6568 0.0000 0.0000 72. (0.00061) RY*( 4) C 5 s( 0.00%)p 1.00( 79.61%)d 0.26( 20.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0161 -0.8921 0.0000 -0.1165 0.4362 0.0000 0.0000 73. (0.00021) RY*( 5) C 5 s( 93.94%)p 0.00( 0.42%)d 0.06( 5.64%) 0.0000 0.0053 0.9687 0.0314 -0.0128 -0.0484 -0.0221 0.0348 0.0000 0.0000 0.1908 0.0000 0.0000 0.1171 0.0794 74. (0.00010) RY*( 6) C 5 s( 0.24%)p 5.14( 1.24%)d99.99( 98.52%) 75. (0.00002) RY*( 7) C 5 s( 4.62%)p 0.78( 3.60%)d19.85( 91.78%) 76. (0.00001) RY*( 8) C 5 s( 99.88%)p 0.00( 0.07%)d 0.00( 0.05%) 77. (0.00002) RY*( 9) C 5 s( 0.75%)p 0.02( 0.01%)d99.99( 99.23%) 78. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 4.11%)d23.35( 95.89%) 79. (0.00623) RY*( 1) C 6 s( 0.71%)p99.99( 95.15%)d 5.78( 4.13%) 0.0000 -0.0114 0.0776 0.0316 0.0299 0.9400 -0.0115 -0.2586 0.0000 0.0000 0.1174 0.0000 0.0000 -0.1657 0.0095 80. (0.00365) RY*( 2) C 6 s( 0.09%)p99.99( 99.54%)d 4.08( 0.37%) 0.0000 -0.0001 0.0300 0.0030 0.0167 -0.2679 0.0532 -0.9594 0.0000 0.0000 -0.0454 0.0000 0.0000 -0.0407 0.0018 81. (0.00073) RY*( 3) C 6 s( 0.00%)p 1.00( 10.32%)d 8.69( 89.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0171 0.3208 0.0000 0.2426 0.9154 0.0000 0.0000 82. (0.00063) RY*( 4) C 6 s( 0.00%)p 1.00( 84.58%)d 0.18( 15.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0171 0.9195 0.0000 -0.3106 -0.2402 0.0000 0.0000 83. (0.00022) RY*( 5) C 6 s( 94.10%)p 0.00( 0.24%)d 0.06( 5.66%) 0.0000 0.0046 0.9697 0.0252 -0.0248 -0.0273 0.0114 0.0307 0.0000 0.0000 -0.0407 0.0000 0.0000 0.2253 0.0644 84. (0.00011) RY*( 6) C 6 s( 0.97%)p 0.52( 0.50%)d99.99( 98.53%) 0.0000 0.0008 0.0934 -0.0307 -0.0130 0.0136 -0.0336 0.0594 0.0000 0.0000 -0.8206 0.0000 0.0000 -0.5582 0.0184 85. (0.00001) RY*( 7) C 6 s( 99.80%)p 0.00( 0.09%)d 0.00( 0.11%) 86. (0.00001) RY*( 8) C 6 s( 0.50%)p 0.01( 0.01%)d99.99( 99.49%) 87. (0.00001) RY*( 9) C 6 s( 3.88%)p 1.21( 4.70%)d23.59( 91.43%) 88. (0.00000) RY*(10) C 6 s( 0.00%)p 1.00( 5.17%)d18.33( 94.83%) 89. (0.00047) RY*( 1) H 7 s(100.00%) -0.0011 1.0000 90. (0.00072) RY*( 1) H 8 s(100.00%) -0.0017 1.0000 91. (0.01375) RY*( 1) C 9 s( 13.20%)p 6.52( 86.07%)d 0.06( 0.74%) 0.0000 0.0564 0.3548 -0.0537 -0.0572 0.8754 0.0530 -0.2972 0.0000 0.0000 -0.0713 0.0000 0.0000 -0.0445 0.0170 92. (0.00419) RY*( 2) C 9 s( 29.99%)p 0.10( 3.01%)d 2.23( 67.00%) 0.0000 0.0008 0.5469 0.0286 -0.0500 -0.1562 -0.0393 -0.0412 0.0000 0.0000 0.6424 0.0000 0.0000 0.5062 -0.0327 93. (0.00235) RY*( 3) C 9 s( 7.32%)p10.63( 77.80%)d 2.03( 14.88%) 0.0000 0.0052 0.2640 -0.0587 -0.0381 -0.4057 0.0162 -0.7821 0.0000 0.0000 -0.0740 0.0000 0.0000 -0.3777 0.0264 94. (0.00133) RY*( 4) C 9 s( 0.00%)p 1.00( 19.05%)d 4.25( 80.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0609 -0.4321 0.0000 -0.5960 0.6740 0.0000 0.0000 95. (0.00035) RY*( 5) C 9 s( 47.10%)p 0.64( 30.24%)d 0.48( 22.66%) 0.0000 -0.0067 0.6756 -0.1206 -0.0221 -0.1449 0.0016 0.5300 0.0000 0.0000 -0.2594 0.0000 0.0000 -0.3930 0.0701 96. (0.00006) RY*( 6) C 9 s( 0.00%)p 1.00( 78.40%)d 0.28( 21.60%) 97. (0.00003) RY*( 7) C 9 s( 77.65%)p 0.00( 0.29%)d 0.28( 22.05%) 98. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 2.85%)d34.10( 97.15%) 99. (0.00001) RY*( 9) C 9 s( 9.29%)p 0.34( 3.12%)d 9.43( 87.59%) 100. (0.00001) RY*(10) C 9 s( 15.35%)p 0.00( 0.04%)d 5.51( 84.61%) 101. (0.00378) RY*( 1) O 10 s( 2.43%)p39.24( 95.40%)d 0.89( 2.17%) 0.0000 -0.0006 0.1558 0.0066 0.0079 0.3483 0.0127 0.9124 0.0000 0.0000 -0.0768 0.0000 0.0000 -0.1238 0.0216 102. (0.00034) RY*( 2) O 10 s( 43.26%)p 0.33( 14.06%)d 0.99( 42.68%) 0.0000 0.0187 0.6408 -0.1470 0.0556 -0.3704 -0.0177 0.0026 0.0000 0.0000 0.4022 0.0000 0.0000 -0.4207 0.2967 103. (0.00031) RY*( 3) O 10 s( 0.00%)p 1.00( 97.34%)d 0.03( 2.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0027 0.9866 0.0000 0.0255 -0.1612 0.0000 0.0000 104. (0.00006) RY*( 4) O 10 s( 33.32%)p 1.69( 56.41%)d 0.31( 10.27%) 105. (0.00001) RY*( 5) O 10 s( 88.54%)p 0.12( 10.50%)d 0.01( 0.96%) 106. (0.00001) RY*( 6) O 10 s( 3.22%)p 5.63( 18.10%)d24.47( 78.69%) 107. (0.00002) RY*( 7) O 10 s( 29.14%)p 0.21( 6.09%)d 2.22( 64.77%) 108. (0.00000) RY*( 8) O 10 s( 0.00%)p 1.00( 2.67%)d36.46( 97.33%) 109. (0.00000) RY*( 9) O 10 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 110. (0.00000) RY*(10) O 10 s( 0.14%)p 1.30( 0.18%)d99.99( 99.68%) 111. (0.00192) RY*( 1) H 11 s(100.00%) -0.0073 1.0000 112. (0.00115) RY*( 1) H 12 s(100.00%) -0.0025 1.0000 113. (0.00047) RY*( 1) H 13 s(100.00%) -0.0012 1.0000 114. (0.00046) RY*( 1) H 14 s(100.00%) -0.0011 1.0000 115. (0.01411) BD*( 1) C 1 - C 2 ( 49.91%) 0.7065* C 1 s( 35.09%)p 1.85( 64.82%)d 0.00( 0.09%) 0.0001 -0.5923 0.0086 -0.0005 0.7726 0.0345 -0.2224 0.0264 0.0000 0.0000 0.0159 0.0000 0.0000 -0.0204 0.0155 ( 50.09%) -0.7077* C 2 s( 34.87%)p 1.87( 65.04%)d 0.00( 0.09%) 0.0001 -0.5905 0.0090 -0.0004 -0.7633 -0.0143 0.2566 0.0420 0.0000 0.0000 0.0134 0.0000 0.0000 -0.0222 0.0154 116. (0.01389) BD*( 1) C 1 - C 6 ( 50.04%) 0.7074* C 1 s( 35.13%)p 1.84( 64.78%)d 0.00( 0.09%) -0.0001 0.5926 -0.0090 0.0005 0.6050 0.0425 0.5291 -0.0088 0.0000 0.0000 0.0259 0.0000 0.0000 0.0008 -0.0154 ( 49.96%) -0.7068* C 6 s( 35.07%)p 1.85( 64.84%)d 0.00( 0.09%) -0.0001 0.5921 -0.0084 0.0007 -0.5808 0.0051 -0.5560 -0.0441 0.0000 0.0000 0.0254 0.0000 0.0000 0.0040 -0.0153 117. (0.31336) BD*( 2) C 1 - C 6 ( 52.32%) 0.7233* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0267 0.0000 0.0070 0.0280 0.0000 0.0000 ( 47.68%) -0.6905* C 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0282 0.0000 -0.0274 -0.0015 0.0000 0.0000 118. (0.00943) BD*( 1) C 1 - H 14 ( 38.18%) 0.6179* C 1 s( 29.73%)p 2.36( 70.16%)d 0.00( 0.10%) -0.0003 0.5451 0.0144 -0.0007 0.1819 -0.0038 -0.8175 0.0163 0.0000 0.0000 -0.0118 0.0000 0.0000 -0.0252 -0.0165 ( 61.82%) -0.7863* H 14 s(100.00%) 1.0000 0.0011 119. (0.01267) BD*( 1) C 2 - C 3 ( 50.10%) 0.7078* C 2 s( 35.21%)p 1.84( 64.70%)d 0.00( 0.09%) -0.0001 0.5933 -0.0092 0.0008 -0.1952 -0.0404 0.7791 0.0173 0.0000 0.0000 -0.0097 0.0000 0.0000 -0.0240 -0.0153 ( 49.90%) -0.7064* C 3 s( 35.48%)p 1.82( 64.43%)d 0.00( 0.09%) -0.0001 0.5956 -0.0110 -0.0001 0.1574 -0.0323 -0.7858 -0.0300 0.0000 0.0000 -0.0131 0.0000 0.0000 -0.0221 -0.0151 120. (0.28140) BD*( 2) C 2 - C 3 ( 46.91%) 0.6849* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9992 0.0286 0.0000 -0.0118 -0.0253 0.0000 0.0000 ( 53.09%) -0.7287* C 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9993 0.0209 0.0000 -0.0213 0.0215 0.0000 0.0000 121. (0.00999) BD*( 1) C 2 - H 13 ( 38.10%) 0.6173* C 2 s( 29.87%)p 2.34( 70.03%)d 0.00( 0.10%) 0.0003 -0.5463 -0.0149 0.0009 0.6133 -0.0112 0.5691 -0.0115 0.0000 0.0000 -0.0272 0.0000 0.0000 -0.0020 0.0162 ( 61.90%) -0.7867* H 13 s(100.00%) -1.0000 -0.0012 122. (0.02131) BD*( 1) C 3 - C 4 ( 51.28%) 0.7161* C 3 s( 34.09%)p 1.93( 65.82%)d 0.00( 0.09%) -0.0001 0.5838 -0.0087 0.0009 0.5873 -0.0023 0.5589 0.0310 0.0000 0.0000 0.0257 0.0000 0.0000 0.0042 -0.0158 ( 48.72%) -0.6980* C 4 s( 34.75%)p 1.88( 65.17%)d 0.00( 0.08%) -0.0003 0.5894 -0.0035 0.0012 -0.6036 -0.0194 -0.5358 0.0040 0.0000 0.0000 0.0242 0.0000 0.0000 0.0027 -0.0143 123. (0.01066) BD*( 1) C 3 - H 12 ( 37.09%) 0.6090* C 3 s( 30.38%)p 2.29( 69.52%)d 0.00( 0.10%) -0.0003 0.5510 0.0152 -0.0006 -0.7926 0.0161 0.2582 -0.0081 0.0000 0.0000 -0.0167 0.0000 0.0000 0.0210 -0.0160 ( 62.91%) -0.7932* H 12 s(100.00%) 1.0000 0.0025 124. (0.01937) BD*( 1) C 4 - C 5 ( 49.12%) 0.7008* C 4 s( 34.71%)p 1.88( 65.21%)d 0.00( 0.08%) 0.0002 -0.5891 0.0054 -0.0007 -0.7751 -0.0160 0.2256 -0.0111 0.0000 0.0000 0.0125 0.0000 0.0000 -0.0213 0.0146 ( 50.88%) -0.7133* C 5 s( 34.78%)p 1.87( 65.13%)d 0.00( 0.09%) 0.0001 -0.5897 0.0076 -0.0012 0.7634 0.0117 -0.2600 -0.0281 0.0000 0.0000 0.0141 0.0000 0.0000 -0.0214 0.0156 125. (0.36886) BD*( 2) C 4 - C 5 ( 45.50%) 0.6745* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0203 0.0000 -0.0151 0.0090 0.0000 0.0000 ( 54.50%) -0.7383* C 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0176 0.0000 0.0266 0.0062 0.0000 0.0000 126. (0.04508) BD*( 1) C 4 - C 9 ( 46.72%) 0.6835* C 4 s( 30.48%)p 2.28( 69.42%)d 0.00( 0.10%) 0.0001 -0.5520 -0.0049 0.0023 0.1828 -0.0018 -0.8129 0.0010 0.0000 0.0000 0.0112 0.0000 0.0000 0.0259 0.0158 ( 53.28%) -0.7299* C 9 s( 37.12%)p 1.69( 62.75%)d 0.00( 0.13%) -0.0002 -0.6092 -0.0008 0.0009 -0.1365 -0.0110 0.7802 0.0091 0.0000 0.0000 0.0141 0.0000 0.0000 0.0294 0.0146 127. (0.01284) BD*( 1) C 5 - C 6 ( 49.63%) 0.7045* C 5 s( 35.63%)p 1.80( 64.28%)d 0.00( 0.09%) 0.0001 -0.5968 0.0100 0.0002 -0.1954 -0.0400 0.7764 0.0139 0.0000 0.0000 0.0093 0.0000 0.0000 0.0236 0.0151 ( 50.37%) -0.7097* C 6 s( 34.96%)p 1.86( 64.95%)d 0.00( 0.09%) 0.0001 -0.5912 0.0105 -0.0003 0.1555 -0.0296 -0.7895 -0.0340 0.0000 0.0000 0.0123 0.0000 0.0000 0.0229 0.0155 128. (0.01059) BD*( 1) C 5 - H 8 ( 38.29%) 0.6188* C 5 s( 29.53%)p 2.38( 70.36%)d 0.00( 0.10%) 0.0003 -0.5433 -0.0143 0.0007 -0.6135 0.0057 -0.5718 0.0172 0.0000 0.0000 -0.0274 0.0000 0.0000 -0.0013 0.0164 ( 61.71%) -0.7855* H 8 s(100.00%) -1.0000 -0.0017 129. (0.00982) BD*( 1) C 6 - H 7 ( 38.14%) 0.6176* C 6 s( 29.92%)p 2.34( 69.98%)d 0.00( 0.10%) 0.0003 -0.5468 -0.0154 0.0008 -0.7976 0.0158 0.2517 -0.0045 0.0000 0.0000 0.0155 0.0000 0.0000 -0.0224 0.0161 ( 61.86%) -0.7865* H 7 s(100.00%) -1.0000 -0.0011 130. (0.00213) BD*( 1) C 9 - O 10 ( 66.05%) 0.8127* C 9 s( 31.54%)p 2.16( 68.26%)d 0.01( 0.19%) 0.0001 -0.5582 0.0619 0.0042 0.7657 0.0638 -0.3001 -0.0467 0.0000 0.0000 0.0269 0.0000 0.0000 -0.0311 0.0153 ( 33.95%) -0.5827* O 10 s( 41.81%)p 1.38( 57.71%)d 0.01( 0.48%) 0.0000 -0.6465 0.0111 0.0012 -0.7063 -0.0109 0.2794 0.0010 0.0000 0.0000 0.0432 0.0000 0.0000 -0.0431 0.0331 131. (0.07677) BD*( 2) C 9 - O 10 ( 69.56%) 0.8340* C 9 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0441 0.0000 -0.0514 0.0165 0.0000 0.0000 ( 30.44%) -0.5517* O 10 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0032 0.0000 0.0633 -0.0260 0.0000 0.0000 132. (0.04401) BD*( 1) C 9 - H 11 ( 41.63%) 0.6452* C 9 s( 31.44%)p 2.18( 68.41%)d 0.00( 0.15%) 0.0003 -0.5596 -0.0343 -0.0028 -0.6216 0.0367 -0.5444 -0.0055 0.0000 0.0000 -0.0326 0.0000 0.0000 -0.0123 0.0169 ( 58.37%) -0.7640* H 11 s(100.00%) -1.0000 -0.0073 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 90.0 162.7 90.0 166.3 3.7 90.0 339.0 3.7 2. BD ( 1) C 1 - C 6 90.0 42.4 90.0 38.8 3.7 90.0 226.2 3.7 3. BD ( 2) C 1 - C 6 90.0 42.4 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 102.8 90.0 106.5 3.7 90.0 278.7 4.1 6. BD ( 2) C 2 - C 3 90.0 102.8 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 42.4 90.0 45.2 2.8 90.0 220.5 1.9 9. BD ( 1) C 3 - H 12 90.0 161.1 90.0 162.1 1.0 -- -- -- 10. BD ( 1) C 4 - C 5 90.0 342.7 90.0 344.8 2.1 90.0 159.6 3.1 11. BD ( 2) C 4 - C 5 90.0 342.7 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) C 4 - C 9 90.0 102.4 -- -- -- 90.0 280.6 1.9 13. BD ( 1) C 5 - C 6 90.0 282.6 90.0 286.6 4.0 90.0 98.7 3.9 17. BD ( 2) C 9 - O 10 90.0 158.2 0.0 0.0 90.0 0.0 0.0 90.0 18. BD ( 1) C 9 - H 11 90.0 37.7 90.0 43.2 5.5 -- -- -- 27. LP ( 1) O 10 -- -- 90.0 157.1 -- -- -- -- 28. LP ( 2) O 10 -- -- 90.0 247.8 -- -- -- -- 117. BD*( 2) C 1 - C 6 90.0 42.4 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) C 2 - C 3 90.0 102.8 0.0 0.0 90.0 0.0 0.0 90.0 125. BD*( 2) C 4 - C 5 90.0 342.7 0.0 0.0 90.0 0.0 0.0 90.0 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 / 50. RY*( 2) C 3 3.22 1.91 0.070 1. BD ( 1) C 1 - C 2 / 79. RY*( 1) C 6 1.24 2.38 0.049 1. BD ( 1) C 1 - C 2 / 80. RY*( 2) C 6 2.16 1.80 0.056 1. BD ( 1) C 1 - C 2 /116. BD*( 1) C 1 - C 6 3.06 1.77 0.066 1. BD ( 1) C 1 - C 2 /118. BD*( 1) C 1 - H 14 1.42 1.67 0.043 1. BD ( 1) C 1 - C 2 /119. BD*( 1) C 2 - C 3 3.21 1.79 0.068 1. BD ( 1) C 1 - C 2 /121. BD*( 1) C 2 - H 13 1.46 1.67 0.044 1. BD ( 1) C 1 - C 2 /123. BD*( 1) C 3 - H 12 2.77 1.68 0.061 1. BD ( 1) C 1 - C 2 /129. BD*( 1) C 6 - H 7 2.77 1.67 0.061 2. BD ( 1) C 1 - C 6 / 39. RY*( 1) C 2 1.39 2.39 0.052 2. BD ( 1) C 1 - C 6 / 40. RY*( 2) C 2 1.98 1.81 0.054 2. BD ( 1) C 1 - C 6 / 69. RY*( 1) C 5 0.95 2.39 0.043 2. BD ( 1) C 1 - C 6 / 70. RY*( 2) C 5 2.43 1.85 0.060 2. BD ( 1) C 1 - C 6 /115. BD*( 1) C 1 - C 2 3.05 1.77 0.066 2. BD ( 1) C 1 - C 6 /118. BD*( 1) C 1 - H 14 1.43 1.67 0.044 2. BD ( 1) C 1 - C 6 /121. BD*( 1) C 2 - H 13 2.67 1.67 0.060 2. BD ( 1) C 1 - C 6 /127. BD*( 1) C 5 - C 6 3.28 1.78 0.068 2. BD ( 1) C 1 - C 6 /128. BD*( 1) C 5 - H 8 2.92 1.66 0.062 2. BD ( 1) C 1 - C 6 /129. BD*( 1) C 6 - H 7 1.52 1.67 0.045 3. BD ( 2) C 1 - C 6 / 41. RY*( 3) C 2 0.83 2.50 0.045 3. BD ( 2) C 1 - C 6 / 42. RY*( 4) C 2 1.39 1.26 0.041 3. BD ( 2) C 1 - C 6 / 72. RY*( 4) C 5 2.87 1.41 0.062 3. BD ( 2) C 1 - C 6 / 81. RY*( 3) C 6 0.53 2.40 0.035 3. BD ( 2) C 1 - C 6 /120. BD*( 2) C 2 - C 3 34.27 0.50 0.119 3. BD ( 2) C 1 - C 6 /125. BD*( 2) C 4 - C 5 48.71 0.48 0.137 4. BD ( 1) C 1 - H 14 / 39. RY*( 1) C 2 1.70 2.18 0.054 4. BD ( 1) C 1 - H 14 / 79. RY*( 1) C 6 1.68 2.17 0.054 4. BD ( 1) C 1 - H 14 /115. BD*( 1) C 1 - C 2 1.14 1.56 0.038 4. BD ( 1) C 1 - H 14 /116. BD*( 1) C 1 - C 6 1.18 1.56 0.038 4. BD ( 1) C 1 - H 14 /119. BD*( 1) C 2 - C 3 4.33 1.58 0.074 4. BD ( 1) C 1 - H 14 /127. BD*( 1) C 5 - C 6 4.44 1.57 0.074 5. BD ( 1) C 2 - C 3 / 29. RY*( 1) C 1 1.28 2.39 0.049 5. BD ( 1) C 2 - C 3 / 30. RY*( 2) C 1 2.00 1.81 0.054 5. BD ( 1) C 2 - C 3 / 59. RY*( 1) C 4 3.09 2.47 0.078 5. BD ( 1) C 2 - C 3 / 60. RY*( 2) C 4 0.51 2.32 0.031 5. BD ( 1) C 2 - C 3 /115. BD*( 1) C 1 - C 2 3.14 1.77 0.067 5. BD ( 1) C 2 - C 3 /118. BD*( 1) C 1 - H 14 2.63 1.67 0.059 5. BD ( 1) C 2 - C 3 /121. BD*( 1) C 2 - H 13 1.53 1.68 0.045 5. BD ( 1) C 2 - C 3 /122. BD*( 1) C 3 - C 4 3.57 1.77 0.071 5. BD ( 1) C 2 - C 3 /123. BD*( 1) C 3 - H 12 1.66 1.69 0.047 5. BD ( 1) C 2 - C 3 /126. BD*( 1) C 4 - C 9 3.77 1.65 0.071 6. BD ( 2) C 2 - C 3 / 31. RY*( 3) C 1 0.53 2.52 0.036 6. BD ( 2) C 2 - C 3 / 32. RY*( 4) C 1 2.50 1.21 0.054 6. BD ( 2) C 2 - C 3 / 51. RY*( 3) C 3 0.54 2.08 0.033 6. BD ( 2) C 2 - C 3 / 62. RY*( 4) C 4 1.51 1.32 0.044 6. BD ( 2) C 2 - C 3 /117. BD*( 2) C 1 - C 6 46.11 0.48 0.134 6. BD ( 2) C 2 - C 3 /125. BD*( 2) C 4 - C 5 39.02 0.48 0.122 7. BD ( 1) C 2 - H 13 / 29. RY*( 1) C 1 1.68 2.17 0.054 7. BD ( 1) C 2 - H 13 / 49. RY*( 1) C 3 1.22 2.12 0.046 7. BD ( 1) C 2 - H 13 / 50. RY*( 2) C 3 0.64 1.70 0.029 7. BD ( 1) C 2 - H 13 /115. BD*( 1) C 1 - C 2 1.17 1.55 0.038 7. BD ( 1) C 2 - H 13 /116. BD*( 1) C 1 - C 6 4.35 1.56 0.074 7. BD ( 1) C 2 - H 13 /119. BD*( 1) C 2 - C 3 1.32 1.57 0.041 7. BD ( 1) C 2 - H 13 /122. BD*( 1) C 3 - C 4 4.43 1.56 0.074 8. BD ( 1) C 3 - C 4 / 39. RY*( 1) C 2 1.38 2.39 0.052 8. BD ( 1) C 3 - C 4 / 40. RY*( 2) C 2 2.14 1.81 0.056 8. BD ( 1) C 3 - C 4 / 69. RY*( 1) C 5 1.02 2.38 0.044 8. BD ( 1) C 3 - C 4 / 70. RY*( 2) C 5 0.81 1.85 0.035 8. BD ( 1) C 3 - C 4 / 91. RY*( 1) C 9 1.81 1.93 0.053 8. BD ( 1) C 3 - C 4 /119. BD*( 1) C 2 - C 3 3.02 1.78 0.066 8. BD ( 1) C 3 - C 4 /121. BD*( 1) C 2 - H 13 2.84 1.67 0.062 8. BD ( 1) C 3 - C 4 /123. BD*( 1) C 3 - H 12 1.46 1.68 0.044 8. BD ( 1) C 3 - C 4 /124. BD*( 1) C 4 - C 5 5.11 1.77 0.085 8. BD ( 1) C 3 - C 4 /126. BD*( 1) C 4 - C 9 2.24 1.64 0.054 8. BD ( 1) C 3 - C 4 /128. BD*( 1) C 5 - H 8 2.62 1.65 0.059 8. BD ( 1) C 3 - C 4 /132. BD*( 1) C 9 - H 11 1.18 1.59 0.039 9. BD ( 1) C 3 - H 12 / 39. RY*( 1) C 2 1.69 2.17 0.054 9. BD ( 1) C 3 - H 12 / 59. RY*( 1) C 4 1.93 2.25 0.059 9. BD ( 1) C 3 - H 12 /115. BD*( 1) C 1 - C 2 4.42 1.55 0.074 9. BD ( 1) C 3 - H 12 /119. BD*( 1) C 2 - C 3 1.43 1.57 0.042 9. BD ( 1) C 3 - H 12 /122. BD*( 1) C 3 - C 4 1.52 1.55 0.043 9. BD ( 1) C 3 - H 12 /124. BD*( 1) C 4 - C 5 5.52 1.55 0.083 10. BD ( 1) C 4 - C 5 / 49. RY*( 1) C 3 1.60 2.34 0.055 10. BD ( 1) C 4 - C 5 / 79. RY*( 1) C 6 1.55 2.39 0.054 10. BD ( 1) C 4 - C 5 / 80. RY*( 2) C 6 2.07 1.81 0.055 10. BD ( 1) C 4 - C 5 / 91. RY*( 1) C 9 0.65 1.94 0.032 10. BD ( 1) C 4 - C 5 / 93. RY*( 3) C 9 1.00 2.23 0.042 10. BD ( 1) C 4 - C 5 /122. BD*( 1) C 3 - C 4 5.05 1.78 0.085 10. BD ( 1) C 4 - C 5 /123. BD*( 1) C 3 - H 12 2.28 1.69 0.056 10. BD ( 1) C 4 - C 5 /126. BD*( 1) C 4 - C 9 1.85 1.65 0.050 10. BD ( 1) C 4 - C 5 /127. BD*( 1) C 5 - C 6 3.26 1.78 0.068 10. BD ( 1) C 4 - C 5 /128. BD*( 1) C 5 - H 8 1.44 1.66 0.044 10. BD ( 1) C 4 - C 5 /129. BD*( 1) C 6 - H 7 2.72 1.67 0.060 10. BD ( 1) C 4 - C 5 /130. BD*( 1) C 9 - O 10 1.53 1.81 0.047 11. BD ( 2) C 4 - C 5 / 51. RY*( 3) C 3 1.91 2.08 0.062 11. BD ( 2) C 4 - C 5 / 72. RY*( 4) C 5 0.56 1.41 0.027 11. BD ( 2) C 4 - C 5 / 81. RY*( 3) C 6 1.06 2.41 0.049 11. BD ( 2) C 4 - C 5 / 82. RY*( 4) C 6 0.94 1.35 0.035 11. BD ( 2) C 4 - C 5 / 94. RY*( 4) C 9 1.01 2.44 0.049 11. BD ( 2) C 4 - C 5 /117. BD*( 2) C 1 - C 6 34.94 0.49 0.118 11. BD ( 2) C 4 - C 5 /120. BD*( 2) C 2 - C 3 39.97 0.50 0.129 11. BD ( 2) C 4 - C 5 /131. BD*( 2) C 9 - O 10 27.19 0.52 0.114 12. BD ( 1) C 4 - C 9 / 49. RY*( 1) C 3 2.40 2.29 0.066 12. BD ( 1) C 4 - C 9 / 69. RY*( 1) C 5 2.48 2.35 0.068 12. BD ( 1) C 4 - C 9 /101. RY*( 1) O 10 1.67 2.45 0.057 12. BD ( 1) C 4 - C 9 /119. BD*( 1) C 2 - C 3 2.55 1.75 0.060 12. BD ( 1) C 4 - C 9 /122. BD*( 1) C 3 - C 4 2.66 1.73 0.061 12. BD ( 1) C 4 - C 9 /124. BD*( 1) C 4 - C 5 2.54 1.73 0.059 12. BD ( 1) C 4 - C 9 /127. BD*( 1) C 5 - C 6 2.55 1.74 0.059 13. BD ( 1) C 5 - C 6 / 29. RY*( 1) C 1 1.29 2.39 0.050 13. BD ( 1) C 5 - C 6 / 30. RY*( 2) C 1 2.01 1.81 0.054 13. BD ( 1) C 5 - C 6 / 59. RY*( 1) C 4 0.71 2.47 0.038 13. BD ( 1) C 5 - C 6 / 60. RY*( 2) C 4 3.06 2.32 0.075 13. BD ( 1) C 5 - C 6 /116. BD*( 1) C 1 - C 6 3.16 1.78 0.067 13. BD ( 1) C 5 - C 6 /118. BD*( 1) C 1 - H 14 2.63 1.67 0.059 13. BD ( 1) C 5 - C 6 /124. BD*( 1) C 4 - C 5 3.88 1.78 0.074 13. BD ( 1) C 5 - C 6 /126. BD*( 1) C 4 - C 9 3.81 1.65 0.071 13. BD ( 1) C 5 - C 6 /128. BD*( 1) C 5 - H 8 1.62 1.66 0.046 13. BD ( 1) C 5 - C 6 /129. BD*( 1) C 6 - H 7 1.52 1.67 0.045 14. BD ( 1) C 5 - H 8 / 59. RY*( 1) C 4 1.85 2.26 0.058 14. BD ( 1) C 5 - H 8 / 79. RY*( 1) C 6 1.81 2.18 0.056 14. BD ( 1) C 5 - H 8 /116. BD*( 1) C 1 - C 6 4.18 1.57 0.072 14. BD ( 1) C 5 - H 8 /122. BD*( 1) C 3 - C 4 5.24 1.57 0.081 14. BD ( 1) C 5 - H 8 /124. BD*( 1) C 4 - C 5 1.36 1.57 0.041 14. BD ( 1) C 5 - H 8 /127. BD*( 1) C 5 - C 6 1.31 1.57 0.040 15. BD ( 1) C 6 - H 7 / 29. RY*( 1) C 1 1.72 2.17 0.055 15. BD ( 1) C 6 - H 7 / 69. RY*( 1) C 5 1.48 2.18 0.051 15. BD ( 1) C 6 - H 7 /115. BD*( 1) C 1 - C 2 4.32 1.56 0.073 15. BD ( 1) C 6 - H 7 /116. BD*( 1) C 1 - C 6 1.26 1.56 0.040 15. BD ( 1) C 6 - H 7 /124. BD*( 1) C 4 - C 5 4.40 1.56 0.074 15. BD ( 1) C 6 - H 7 /127. BD*( 1) C 5 - C 6 1.26 1.56 0.040 16. BD ( 1) C 9 - O 10 / 60. RY*( 2) C 4 2.11 2.74 0.068 16. BD ( 1) C 9 - O 10 / 91. RY*( 1) C 9 1.36 2.36 0.051 16. BD ( 1) C 9 - O 10 /124. BD*( 1) C 4 - C 5 1.55 2.20 0.052 16. BD ( 1) C 9 - O 10 /126. BD*( 1) C 4 - C 9 0.76 2.07 0.036 17. BD ( 2) C 9 - O 10 / 62. RY*( 4) C 4 0.70 1.51 0.029 17. BD ( 2) C 9 - O 10 /125. BD*( 2) C 4 - C 5 5.59 0.67 0.060 18. BD ( 1) C 9 - H 11 / 59. RY*( 1) C 4 1.06 2.28 0.044 18. BD ( 1) C 9 - H 11 / 60. RY*( 2) C 4 1.20 2.12 0.045 18. BD ( 1) C 9 - H 11 /101. RY*( 1) O 10 2.79 2.29 0.071 18. BD ( 1) C 9 - H 11 /122. BD*( 1) C 3 - C 4 4.83 1.58 0.078 19. CR ( 1) C 1 / 40. RY*( 2) C 2 1.80 11.99 0.131 19. CR ( 1) C 1 / 80. RY*( 2) C 6 1.75 11.98 0.129 19. CR ( 1) C 1 /114. RY*( 1) H 14 0.52 11.80 0.070 19. CR ( 1) C 1 /119. BD*( 1) C 2 - C 3 0.82 11.96 0.089 19. CR ( 1) C 1 /121. BD*( 1) C 2 - H 13 0.73 11.85 0.083 19. CR ( 1) C 1 /127. BD*( 1) C 5 - C 6 0.83 11.95 0.089 19. CR ( 1) C 1 /129. BD*( 1) C 6 - H 7 0.75 11.84 0.084 20. CR ( 1) C 2 / 30. RY*( 2) C 1 1.87 11.97 0.134 20. CR ( 1) C 2 / 49. RY*( 1) C 3 0.95 12.50 0.098 20. CR ( 1) C 2 / 50. RY*( 2) C 3 0.96 12.08 0.096 20. CR ( 1) C 2 / 53. RY*( 5) C 3 0.63 12.58 0.080 20. CR ( 1) C 2 /113. RY*( 1) H 13 0.52 11.80 0.070 20. CR ( 1) C 2 /116. BD*( 1) C 1 - C 6 0.82 11.94 0.088 20. CR ( 1) C 2 /118. BD*( 1) C 1 - H 14 0.74 11.84 0.083 20. CR ( 1) C 2 /122. BD*( 1) C 3 - C 4 0.85 11.94 0.090 20. CR ( 1) C 2 /123. BD*( 1) C 3 - H 12 0.79 11.85 0.087 21. CR ( 1) C 3 / 40. RY*( 2) C 2 1.88 11.98 0.134 21. CR ( 1) C 3 / 60. RY*( 2) C 4 2.01 12.48 0.142 21. CR ( 1) C 3 /112. RY*( 1) H 12 0.62 11.82 0.076 21. CR ( 1) C 3 /115. BD*( 1) C 1 - C 2 0.84 11.94 0.089 21. CR ( 1) C 3 /121. BD*( 1) C 2 - H 13 0.75 11.84 0.084 21. CR ( 1) C 3 /124. BD*( 1) C 4 - C 5 1.12 11.94 0.104 21. CR ( 1) C 3 /126. BD*( 1) C 4 - C 9 0.91 11.81 0.094 22. CR ( 1) C 4 / 50. RY*( 2) C 3 1.95 12.08 0.137 22. CR ( 1) C 4 / 70. RY*( 2) C 5 1.85 12.02 0.133 22. CR ( 1) C 4 / 93. RY*( 3) C 9 0.60 12.39 0.077 22. CR ( 1) C 4 / 95. RY*( 5) C 9 0.73 12.89 0.087 22. CR ( 1) C 4 /119. BD*( 1) C 2 - C 3 0.73 11.95 0.084 22. CR ( 1) C 4 /123. BD*( 1) C 3 - H 12 0.66 11.85 0.079 22. CR ( 1) C 4 /127. BD*( 1) C 5 - C 6 0.74 11.94 0.084 22. CR ( 1) C 4 /128. BD*( 1) C 5 - H 8 0.74 11.82 0.084 23. CR ( 1) C 5 / 59. RY*( 1) C 4 1.30 12.64 0.115 23. CR ( 1) C 5 / 60. RY*( 2) C 4 1.00 12.49 0.100 23. CR ( 1) C 5 / 80. RY*( 2) C 6 1.96 11.98 0.137 23. CR ( 1) C 5 / 90. RY*( 1) H 8 0.53 11.81 0.071 23. CR ( 1) C 5 /116. BD*( 1) C 1 - C 6 0.80 11.95 0.087 23. CR ( 1) C 5 /122. BD*( 1) C 3 - C 4 1.07 11.95 0.101 23. CR ( 1) C 5 /126. BD*( 1) C 4 - C 9 0.92 11.82 0.094 23. CR ( 1) C 5 /129. BD*( 1) C 6 - H 7 0.75 11.84 0.084 24. CR ( 1) C 6 / 30. RY*( 2) C 1 1.87 11.97 0.134 24. CR ( 1) C 6 / 69. RY*( 1) C 5 0.50 12.56 0.071 24. CR ( 1) C 6 / 70. RY*( 2) C 5 1.38 12.02 0.115 24. CR ( 1) C 6 / 73. RY*( 5) C 5 0.59 12.61 0.077 24. CR ( 1) C 6 / 89. RY*( 1) H 7 0.51 11.80 0.069 24. CR ( 1) C 6 /115. BD*( 1) C 1 - C 2 0.82 11.94 0.089 24. CR ( 1) C 6 /118. BD*( 1) C 1 - H 14 0.74 11.84 0.084 24. CR ( 1) C 6 /124. BD*( 1) C 4 - C 5 0.88 11.94 0.092 24. CR ( 1) C 6 /128. BD*( 1) C 5 - H 8 0.82 11.82 0.088 25. CR ( 1) C 9 / 59. RY*( 1) C 4 0.98 12.75 0.100 25. CR ( 1) C 9 /122. BD*( 1) C 3 - C 4 0.82 12.05 0.089 25. CR ( 1) C 9 /124. BD*( 1) C 4 - C 5 0.79 12.05 0.088 26. CR ( 1) O 10 / 91. RY*( 1) C 9 5.23 21.31 0.299 26. CR ( 1) O 10 /126. BD*( 1) C 4 - C 9 0.52 21.02 0.095 27. LP ( 1) O 10 / 91. RY*( 1) C 9 14.57 1.95 0.151 27. LP ( 1) O 10 /126. BD*( 1) C 4 - C 9 2.01 1.66 0.052 27. LP ( 1) O 10 /132. BD*( 1) C 9 - H 11 1.35 1.61 0.042 28. LP ( 2) O 10 / 92. RY*( 2) C 9 3.52 2.83 0.091 28. LP ( 2) O 10 / 95. RY*( 5) C 9 0.85 2.25 0.040 28. LP ( 2) O 10 /111. RY*( 1) H 11 0.51 1.21 0.023 28. LP ( 2) O 10 /126. BD*( 1) C 4 - C 9 22.62 1.16 0.146 28. LP ( 2) O 10 /132. BD*( 1) C 9 - H 11 26.64 1.11 0.155 117. BD*( 2) C 1 - C 6 / 31. RY*( 3) C 1 0.59 2.04 0.078 117. BD*( 2) C 1 - C 6 / 32. RY*( 4) C 1 3.31 0.73 0.111 117. BD*( 2) C 1 - C 6 / 72. RY*( 4) C 5 0.74 0.92 0.059 117. BD*( 2) C 1 - C 6 / 82. RY*( 4) C 6 3.93 0.85 0.131 117. BD*( 2) C 1 - C 6 /120. BD*( 2) C 2 - C 3 458.76 0.01 0.121 120. BD*( 2) C 2 - C 3 / 32. RY*( 4) C 1 0.52 0.71 0.046 120. BD*( 2) C 2 - C 3 / 42. RY*( 4) C 2 3.78 0.76 0.127 120. BD*( 2) C 2 - C 3 / 52. RY*( 4) C 3 2.98 1.16 0.140 125. BD*( 2) C 4 - C 5 / 51. RY*( 3) C 3 0.57 1.60 0.063 125. BD*( 2) C 4 - C 5 / 61. RY*( 3) C 4 0.91 1.98 0.088 125. BD*( 2) C 4 - C 5 / 62. RY*( 4) C 4 1.12 0.84 0.064 125. BD*( 2) C 4 - C 5 / 71. RY*( 3) C 5 1.44 1.83 0.107 125. BD*( 2) C 4 - C 5 / 72. RY*( 4) C 5 1.83 0.93 0.086 125. BD*( 2) C 4 - C 5 /120. BD*( 2) C 2 - C 3 324.04 0.02 0.124 125. BD*( 2) C 4 - C 5 /131. BD*( 2) C 9 - O 10 63.26 0.04 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H6O) 1. BD ( 1) C 1 - C 2 1.98223 -0.92460 50(v),119(g),116(g),123(v) 129(v),80(v),121(g),118(g) 79(v) 2. BD ( 1) C 1 - C 6 1.98203 -0.92779 127(g),115(g),128(v),121(v) 70(v),40(v),129(g),118(g) 39(v),69(v) 3. BD ( 2) C 1 - C 6 1.65269 -0.31362 125(v),120(v),72(v),42(v) 41(v),81(g) 4. BD ( 1) C 1 - H 14 1.98465 -0.71554 127(v),119(v),39(v),79(v) 116(g),115(g) 5. BD ( 1) C 2 - C 3 1.98157 -0.92838 126(v),122(g),115(g),59(v) 118(v),30(v),123(g),121(g) 29(v),60(v) 6. BD ( 2) C 2 - C 3 1.65086 -0.31014 117(v),125(v),32(v),62(v) 51(g),31(v) 7. BD ( 1) C 2 - H 13 1.98450 -0.70953 122(v),116(v),29(v),119(g) 49(v),115(g),50(v) 8. BD ( 1) C 3 - C 4 1.97583 -0.91975 124(g),119(g),121(v),128(v) 126(g),40(v),91(v),123(g) 39(v),132(v),69(v),70(v) 9. BD ( 1) C 3 - H 12 1.98279 -0.70617 124(v),115(v),59(v),39(v) 122(g),119(g) 10. BD ( 1) C 4 - C 5 1.97787 -0.92949 122(g),127(g),129(v),123(v) 80(v),126(g),49(v),79(v) 130(v),128(g),93(v),91(v) 11. BD ( 2) C 4 - C 5 1.65904 -0.31802 120(v),117(v),131(v),51(v) 81(v),94(v),82(v),72(g) 12. BD ( 1) C 4 - C 9 1.98480 -0.88717 122(g),119(v),127(v),124(g) 69(v),49(v),101(v) 13. BD ( 1) C 5 - C 6 1.98138 -0.93020 124(g),126(v),116(g),60(v) 118(v),30(v),128(g),129(g) 29(v),59(v) 14. BD ( 1) C 5 - H 8 1.98364 -0.71950 122(v),116(v),59(v),79(v) 124(g),127(g) 15. BD ( 1) C 6 - H 7 1.98462 -0.71272 124(v),115(v),29(v),69(v) 116(g),127(g) 16. BD ( 1) C 9 - O 10 1.99704 -1.35193 60(v),124(v),91(g),126(g) 17. BD ( 2) C 9 - O 10 1.98621 -0.50697 125(v),62(v) 18. BD ( 1) C 9 - H 11 1.98904 -0.73308 122(v),101(v),60(v),59(v) 19. CR ( 1) C 1 1.99909 -11.10085 40(v),80(v),127(v),119(v) 129(v),121(v),114(v) 20. CR ( 1) C 2 1.99909 -11.09225 30(v),50(v),49(v),122(v) 116(v),123(v),118(v),53(v) 113(v) 21. CR ( 1) C 3 1.99906 -11.09247 60(v),40(v),124(v),126(v) 115(v),121(v),112(v) 22. CR ( 1) C 4 1.99894 -11.09068 50(v),70(v),127(v),128(v) 119(v),95(v),123(v),93(v) 23. CR ( 1) C 5 1.99906 -11.10053 80(v),59(v),122(v),60(v) 126(v),116(v),129(v),90(v) 124(g) 24. CR ( 1) C 6 1.99909 -11.09399 30(v),70(v),124(v),115(v) 128(v),118(v),73(v),89(v) 69(v) 25. CR ( 1) C 9 1.99941 -11.20699 59(v),122(v),124(v) 26. CR ( 1) O 10 1.99981 -20.30053 91(v),126(v) 27. LP ( 1) O 10 1.98440 -0.94584 91(v),126(v),132(v) 28. LP ( 2) O 10 1.91848 -0.44434 132(v),126(v),92(v),95(v) 111(r) 29. RY*( 1) C 1 0.00605 1.45894 30. RY*( 2) C 1 0.00343 0.87698 31. RY*( 3) C 1 0.00089 2.21378 32. RY*( 4) C 1 0.00055 0.90007 33. RY*( 5) C 1 0.00018 1.47560 34. RY*( 6) C 1 0.00012 2.68346 35. RY*( 7) C 1 0.00001 4.34543 36. RY*( 8) C 1 0.00001 2.60066 37. RY*( 9) C 1 0.00001 2.51508 38. RY*( 10) C 1 0.00000 2.02447 39. RY*( 1) C 2 0.00611 1.46612 40. RY*( 2) C 2 0.00355 0.88595 41. RY*( 3) C 2 0.00073 2.18831 42. RY*( 4) C 2 0.00052 0.94395 43. RY*( 5) C 2 0.00024 1.38712 44. RY*( 6) C 2 0.00012 2.69907 45. RY*( 7) C 2 0.00001 4.44020 46. RY*( 8) C 2 0.00001 2.60254 47. RY*( 9) C 2 0.00001 2.52841 48. RY*( 10) C 2 0.00000 2.02398 49. RY*( 1) C 3 0.00700 1.40723 50. RY*( 2) C 3 0.00437 0.98806 51. RY*( 3) C 3 0.00098 1.76602 52. RY*( 4) C 3 0.00050 1.34963 53. RY*( 5) C 3 0.00023 1.49254 54. RY*( 6) C 3 0.00010 2.70172 55. RY*( 7) C 3 0.00002 2.74540 56. RY*( 8) C 3 0.00001 4.21031 57. RY*( 9) C 3 0.00001 2.63603 58. RY*( 10) C 3 0.00000 2.05527 59. RY*( 1) C 4 0.00740 1.54359 60. RY*( 2) C 4 0.00559 1.38686 61. RY*( 3) C 4 0.00088 2.14529 62. RY*( 4) C 4 0.00084 1.00566 63. RY*( 5) C 4 0.00049 1.37508 64. RY*( 6) C 4 0.00018 2.16702 65. RY*( 7) C 4 0.00014 2.70662 66. RY*( 8) C 4 0.00009 2.88085 67. RY*( 9) C 4 0.00003 4.28938 68. RY*( 10) C 4 0.00001 2.65910 69. RY*( 1) C 5 0.00615 1.46251 70. RY*( 2) C 5 0.00347 0.92665 71. RY*( 3) C 5 0.00104 1.99967 72. RY*( 4) C 5 0.00061 1.09438 73. RY*( 5) C 5 0.00021 1.51859 74. RY*( 6) C 5 0.00010 2.69357 75. RY*( 7) C 5 0.00002 2.57153 76. RY*( 8) C 5 0.00001 4.31163 77. RY*( 9) C 5 0.00002 2.63233 78. RY*( 10) C 5 0.00000 2.04943 79. RY*( 1) C 6 0.00623 1.45946 80. RY*( 2) C 6 0.00365 0.87924 81. RY*( 3) C 6 0.00073 2.08827 82. RY*( 4) C 6 0.00063 1.02731 83. RY*( 5) C 6 0.00022 1.41630 84. RY*( 6) C 6 0.00011 2.69457 85. RY*( 7) C 6 0.00001 4.40450 86. RY*( 8) C 6 0.00001 2.60397 87. RY*( 9) C 6 0.00001 2.53056 88. RY*( 10) C 6 0.00000 2.03290 89. RY*( 1) H 7 0.00047 0.70198 90. RY*( 1) H 8 0.00072 0.71094 91. RY*( 1) C 9 0.01375 1.00855 92. RY*( 2) C 9 0.00419 2.38122 93. RY*( 3) C 9 0.00235 1.30203 94. RY*( 4) C 9 0.00133 2.12014 95. RY*( 5) C 9 0.00035 1.80346 96. RY*( 6) C 9 0.00006 1.16279 97. RY*( 7) C 9 0.00003 3.84581 98. RY*( 8) C 9 0.00001 2.08792 99. RY*( 9) C 9 0.00001 2.55088 100. RY*( 10) C 9 0.00001 2.61266 101. RY*( 1) O 10 0.00378 1.56105 102. RY*( 2) O 10 0.00034 2.24508 103. RY*( 3) O 10 0.00031 1.30555 104. RY*( 4) O 10 0.00006 1.49887 105. RY*( 5) O 10 0.00001 3.40113 106. RY*( 6) O 10 0.00001 2.31435 107. RY*( 7) O 10 0.00002 2.99746 108. RY*( 8) O 10 0.00000 2.09421 109. RY*( 9) O 10 0.00000 2.15702 110. RY*( 10) O 10 0.00000 2.15063 111. RY*( 1) H 11 0.00192 0.76852 112. RY*( 1) H 12 0.00115 0.72828 113. RY*( 1) H 13 0.00047 0.70571 114. RY*( 1) H 14 0.00046 0.70020 115. BD*( 1) C 1 - C 2 0.01411 0.84368 116. BD*( 1) C 1 - C 6 0.01389 0.84688 117. BD*( 2) C 1 - C 6 0.31336 0.17322 125(v),120(v),82(g),32(g) 72(v),31(g) 118. BD*( 1) C 1 - H 14 0.00943 0.74341 119. BD*( 1) C 2 - C 3 0.01267 0.86195 120. BD*( 2) C 2 - C 3 0.28140 0.18510 117(v),125(v),42(g),52(g) 32(v) 121. BD*( 1) C 2 - H 13 0.00999 0.74689 122. BD*( 1) C 3 - C 4 0.02131 0.84625 123. BD*( 1) C 3 - H 12 0.01066 0.75884 124. BD*( 1) C 4 - C 5 0.01937 0.84710 125. BD*( 2) C 4 - C 5 0.36886 0.16565 117(v),120(v),131(v),72(g) 71(g),62(g),61(g),51(v) 126. BD*( 1) C 4 - C 9 0.04508 0.71736 127. BD*( 1) C 5 - C 6 0.01284 0.84993 128. BD*( 1) C 5 - H 8 0.01059 0.73007 129. BD*( 1) C 6 - H 7 0.00982 0.74347 130. BD*( 1) C 9 - O 10 0.00213 0.88008 131. BD*( 2) C 9 - O 10 0.07677 0.20689 132. BD*( 1) C 9 - H 11 0.04401 0.66627 ------------------------------- Total Lewis 54.61725 ( 97.5308%) Valence non-Lewis 1.27628 ( 2.2791%) Rydberg non-Lewis 0.10647 ( 0.1901%) ------------------------------- Total unit 1 56.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-3\SP\RMP2-FC\6-31G(d)\C7H6O1\ZDANOVSKAIA\01-Jun-201 8\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\ Benzaldehyde\\0,1\C\C,1,1.399965448\C,2,1.391877202,1,120.138031\C,3,1 .401511964,2,119.5979117,1,0.,0\C,4,1.399693609,3,120.3375001,2,0.,0\C ,1,1.396965543,2,120.229295,3,0.,0\H,6,1.087150385,1,120.0559685,2,180 .,0\H,5,1.089341815,6,120.3665619,1,180.,0\C,4,1.479641807,5,119.71021 2,6,180.,0\O,9,1.22754062,4,124.2265682,5,180.,0\H,9,1.110235512,4,115 .2663656,5,0.,0\H,3,1.087112575,4,118.7277204,5,180.,0\H,2,1.087292325 ,1,119.8794565,6,180.,0\H,1,1.087472102,2,119.8941512,3,180.,0\\Versio n=EM64L-G09RevD.01\State=1-A'\HF=-343.4296412\MP2=-344.4863597\RMSD=7. 039e-09\PG=CS [SG(C7H6O1)]\\@ DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 0 hours 1 minutes 43.6 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jun 1 18:33:11 2018.