Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/265158/Gau-9147.inp" -scrdir="/scratch/webmo-13362/265158/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9148. 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 ****************************************** --------------------------------------------------------------- #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; ------- Acetone ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 O 2 B6 1 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.51359 B2 1.51359 B3 1.09023 B4 1.09493 B5 1.09493 B6 1.22752 B7 1.09493 B8 1.09493 B9 1.09023 A1 116.4935 A2 109.45803 A3 110.28943 A4 110.28943 A5 121.75325 A6 110.28943 A7 110.28943 A8 109.45803 D1 180. D2 -59.12621 D3 59.12621 D4 180. D5 -59.12621 D6 59.12621 D7 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 1.513586 3 6 0 1.354637 0.000000 2.188791 4 1 0 1.221101 0.000000 3.270811 5 1 0 1.929540 -0.881471 1.886507 6 1 0 1.929540 0.881471 1.886507 7 8 0 -1.043789 0.000000 2.159584 8 1 0 0.527002 0.881471 -0.379682 9 1 0 0.527002 -0.881471 -0.379682 10 1 0 -1.027961 0.000000 -0.363173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513586 0.000000 3 C 2.574072 1.513586 0.000000 4 H 3.491317 2.139843 1.090229 0.000000 5 H 2.838842 2.153877 1.094934 1.787505 0.000000 6 H 2.838842 2.153877 1.094934 1.787505 1.762942 7 O 2.398603 1.227521 2.398603 2.522806 3.113237 8 H 1.094934 2.153877 2.838842 3.819013 3.195417 9 H 1.094934 2.153877 2.838842 3.819013 2.665094 10 H 1.090229 2.139843 3.491317 4.273654 3.819013 6 7 8 9 10 6 H 0.000000 7 O 3.113237 0.000000 8 H 2.665094 3.113237 0.000000 9 H 3.195417 3.113237 1.762942 0.000000 10 H 3.819013 2.522806 1.787505 1.787505 0.000000 Stoichiometry C3H6O Framework group C2V[C2(CO),SGV(C2H2),X(H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.287036 -0.617062 2 6 0 0.000000 0.000000 0.179481 3 6 0 0.000000 -1.287036 -0.617062 4 1 0 0.000000 -2.136827 0.065912 5 1 0 -0.881471 -1.332547 -1.264996 6 1 0 0.881471 -1.332547 -1.264996 7 8 0 0.000000 0.000000 1.407002 8 1 0 0.881471 1.332547 -1.264996 9 1 0 -0.881471 1.332547 -1.264996 10 1 0 0.000000 2.136827 0.065912 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0332098 8.5297204 4.8897280 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 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 **** 5 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 **** 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 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 **** 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 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 **** 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 **** There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.0118894111 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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. NBasis= 72 RedAO= T EigKep= 6.64D-03 NBF= 31 8 12 21 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 31 8 12 21 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 (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=4401775. 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. SCF Done: E(RHF) = -191.959714426 A.U. after 12 cycles NFock= 12 Conv=0.29D-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: 5 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 68 NOA= 12 NOB= 12 NVA= 56 NVB= 56 Fully in-core method, ICMem= 13619040. JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2265067889D-01 E2= -0.7046045857D-01 alpha-beta T2 = 0.1366684831D+00 E2= -0.4232695862D+00 beta-beta T2 = 0.2265067889D-01 E2= -0.7046045857D-01 ANorm= 0.1087184364D+01 E2 = -0.5641905033D+00 EUMP2 = -0.19252390492962D+03 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.55249 -11.33601 -11.23652 -11.23650 -1.37327 Alpha occ. eigenvalues -- -1.04198 -0.96666 -0.73961 -0.64027 -0.63190 Alpha occ. eigenvalues -- -0.62133 -0.56083 -0.55862 -0.53519 -0.47856 Alpha occ. eigenvalues -- -0.41114 Alpha virt. eigenvalues -- 0.15720 0.22221 0.28112 0.29280 0.31281 Alpha virt. eigenvalues -- 0.32231 0.33290 0.36595 0.46371 0.49058 Alpha virt. eigenvalues -- 0.69997 0.75767 0.76448 0.78991 0.80519 Alpha virt. eigenvalues -- 0.91763 0.95174 0.95200 0.99619 1.01698 Alpha virt. eigenvalues -- 1.10952 1.11788 1.15249 1.15961 1.19126 Alpha virt. eigenvalues -- 1.20927 1.22322 1.32022 1.37628 1.40416 Alpha virt. eigenvalues -- 1.67009 1.67350 1.69346 1.82187 2.05429 Alpha virt. eigenvalues -- 2.08126 2.09039 2.10107 2.20723 2.24049 Alpha virt. eigenvalues -- 2.34118 2.38949 2.44369 2.52811 2.53948 Alpha virt. eigenvalues -- 2.69322 2.74543 2.81586 2.92778 3.04550 Alpha virt. eigenvalues -- 3.32262 3.33198 4.35555 4.51185 4.69522 Alpha virt. eigenvalues -- 4.86048 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -20.55249 -11.33601 -11.23652 -11.23650 -1.37327 1 1 C 1S 0.00000 0.00306 0.70412 0.70403 -0.01800 2 2S 0.00002 0.00023 0.02059 0.02010 0.03417 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00001 0.00005 -0.00025 -0.00009 -0.01945 5 2PZ -0.00003 -0.00011 -0.00012 -0.00001 0.01867 6 3S -0.00016 0.00316 -0.01226 -0.00997 0.00700 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00017 -0.00173 0.00124 0.00020 0.00666 9 3PZ -0.00001 0.00042 -0.00028 -0.00032 0.00714 10 4XX -0.00002 -0.00005 -0.00124 -0.00142 -0.00047 11 4YY 0.00001 -0.00037 -0.00130 -0.00136 0.00413 12 4ZZ -0.00005 -0.00036 -0.00132 -0.00138 0.00341 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00003 0.00025 0.00005 0.00000 -0.00474 16 2 C 1S -0.00001 0.99585 0.00000 -0.00475 -0.11382 17 2S 0.00045 0.02654 0.00000 0.00008 0.21673 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 20 2PZ -0.00003 0.00050 0.00000 -0.00012 0.16565 21 3S -0.00008 -0.00908 0.00000 0.00448 0.07526 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00369 0.00000 0.00000 24 3PZ -0.00070 0.00418 0.00000 -0.00103 -0.03473 25 4XX -0.00004 -0.00225 0.00000 -0.00018 -0.01644 26 4YY -0.00005 -0.00163 0.00000 -0.00060 -0.01547 27 4ZZ -0.00074 -0.00068 0.00000 -0.00041 0.03023 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00025 0.00000 0.00000 31 3 C 1S 0.00000 0.00306 -0.70412 0.70403 -0.01800 32 2S 0.00002 0.00023 -0.02059 0.02010 0.03417 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00001 -0.00005 -0.00025 0.00009 0.01945 35 2PZ -0.00003 -0.00011 0.00012 -0.00001 0.01867 36 3S -0.00016 0.00316 0.01226 -0.00997 0.00700 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00017 0.00173 0.00124 -0.00020 -0.00666 39 3PZ -0.00001 0.00042 0.00028 -0.00032 0.00714 40 4XX -0.00002 -0.00005 0.00124 -0.00142 -0.00047 41 4YY 0.00001 -0.00037 0.00130 -0.00136 0.00413 42 4ZZ -0.00005 -0.00036 0.00132 -0.00138 0.00341 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00003 -0.00025 0.00005 0.00000 0.00474 46 4 H 1S 0.00001 -0.00006 -0.00013 0.00010 0.00849 47 2S -0.00007 0.00018 -0.00150 0.00192 -0.00159 48 5 H 1S 0.00001 -0.00015 -0.00017 0.00004 0.00602 49 2S -0.00002 0.00017 -0.00205 0.00166 0.00108 50 6 H 1S 0.00001 -0.00015 -0.00017 0.00004 0.00602 51 2S -0.00002 0.00017 -0.00205 0.00166 0.00108 52 7 O 1S 0.99470 -0.00026 0.00000 -0.00002 -0.19410 53 2S 0.02092 0.00066 0.00000 -0.00019 0.42734 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 56 2PZ -0.00149 -0.00027 0.00000 0.00004 -0.13238 57 3S 0.00456 -0.00318 0.00000 0.00031 0.40351 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 -0.00052 0.00000 0.00000 60 3PZ 0.00002 0.00177 0.00000 -0.00024 -0.05590 61 4XX -0.00418 0.00048 0.00000 -0.00022 -0.00282 62 4YY -0.00387 0.00020 0.00000 -0.00004 -0.00340 63 4ZZ -0.00362 -0.00008 0.00000 0.00007 0.01790 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00007 0.00000 0.00000 67 8 H 1S 0.00001 -0.00015 0.00017 0.00004 0.00602 68 2S -0.00002 0.00017 0.00205 0.00166 0.00108 69 9 H 1S 0.00001 -0.00015 0.00017 0.00004 0.00602 70 2S -0.00002 0.00017 0.00205 0.00166 0.00108 71 10 H 1S 0.00001 -0.00006 0.00013 0.00010 0.00849 72 2S -0.00007 0.00018 0.00150 0.00192 -0.00159 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -1.04198 -0.96666 -0.73961 -0.64027 -0.63190 1 1 C 1S -0.12138 -0.13806 0.05001 0.01600 0.01294 2 2S 0.22606 0.25465 -0.08929 -0.02408 -0.02403 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.04944 0.00732 -0.17620 -0.08876 -0.20584 5 2PZ 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0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00004 -0.00009 0.00000 0.00000 66 67 68 69 70 66 4YZ 0.00181 67 8 H 1S 0.00000 0.20461 68 2S 0.00001 0.09632 0.11662 69 9 H 1S 0.00000 -0.00036 -0.00556 0.20461 70 2S 0.00001 -0.00556 -0.01461 0.09632 0.11662 71 10 H 1S 0.00000 -0.00037 -0.00504 -0.00037 -0.00504 72 2S 0.00001 -0.00395 -0.00916 -0.00395 -0.00916 71 72 71 10 H 1S 0.20383 72 2S 0.08540 0.09603 Gross orbital populations: 1 1 1 C 1S 1.99663 2 2S 0.62831 3 2PX 0.69243 4 2PY 0.68524 5 2PZ 0.70544 6 3S 0.67222 7 3PX 0.40639 8 3PY 0.31815 9 3PZ 0.39056 10 4XX 0.02025 11 4YY 0.01644 12 4ZZ 0.01314 13 4XY 0.00077 14 4XZ 0.01455 15 4YZ 0.01398 16 2 C 1S 1.99691 17 2S 0.69623 18 2PX 0.37767 19 2PY 0.72783 20 2PZ 0.72472 21 3S 0.39985 22 3PX 0.25370 23 3PY 0.13850 24 3PZ 0.05230 25 4XX -0.02259 26 4YY 0.01579 27 4ZZ 0.03792 28 4XY 0.00348 29 4XZ 0.02069 30 4YZ 0.04668 31 3 C 1S 1.99663 32 2S 0.62831 33 2PX 0.69243 34 2PY 0.68524 35 2PZ 0.70544 36 3S 0.67222 37 3PX 0.40639 38 3PY 0.31815 39 3PZ 0.39056 40 4XX 0.02025 41 4YY 0.01644 42 4ZZ 0.01314 43 4XY 0.00077 44 4XZ 0.01455 45 4YZ 0.01398 46 4 H 1S 0.51672 47 2S 0.27261 48 5 H 1S 0.51689 49 2S 0.29937 50 6 H 1S 0.51689 51 2S 0.29937 52 7 O 1S 1.99559 53 2S 0.91279 54 2PX 0.76275 55 2PY 1.15239 56 2PZ 0.90273 57 3S 0.97091 58 3PX 0.60718 59 3PY 0.73047 60 3PZ 0.46354 61 4XX 0.00013 62 4YY 0.00216 63 4ZZ 0.01750 64 4XY 0.00001 65 4XZ 0.01350 66 4YZ 0.00599 67 8 H 1S 0.51689 68 2S 0.29937 69 9 H 1S 0.51689 70 2S 0.29937 71 10 H 1S 0.51672 72 2S 0.27261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.302959 0.330391 -0.118115 0.004629 0.002090 0.002090 2 C 0.330391 4.414849 0.330391 -0.032216 -0.029481 -0.029481 3 C -0.118115 0.330391 5.302959 0.379009 0.372974 0.372974 4 H 0.004629 -0.032216 0.379009 0.470658 -0.018516 -0.018516 5 H 0.002090 -0.029481 0.372974 -0.018516 0.513871 -0.026098 6 H 0.002090 -0.029481 0.372974 -0.018516 -0.026098 0.513871 7 O -0.074504 0.576407 -0.074504 0.004604 0.001282 0.001282 8 H 0.372974 -0.029481 0.002090 -0.000110 -0.000092 0.000335 9 H 0.372974 -0.029481 0.002090 -0.000110 0.000335 -0.000092 10 H 0.379009 -0.032216 0.004629 -0.000105 -0.000110 -0.000110 7 8 9 10 1 C -0.074504 0.372974 0.372974 0.379009 2 C 0.576407 -0.029481 -0.029481 -0.032216 3 C -0.074504 0.002090 0.002090 0.004629 4 H 0.004604 -0.000110 -0.000110 -0.000105 5 H 0.001282 -0.000092 0.000335 -0.000110 6 H 0.001282 0.000335 -0.000092 -0.000110 7 O 8.095924 0.001282 0.001282 0.004604 8 H 0.001282 0.513871 -0.026098 -0.018516 9 H 0.001282 -0.026098 0.513871 -0.018516 10 H 0.004604 -0.018516 -0.018516 0.470658 Mulliken charges: 1 1 C -0.574497 2 C 0.530320 3 C -0.574497 4 H 0.210674 5 H 0.183746 6 H 0.183746 7 O -0.537658 8 H 0.183746 9 H 0.183746 10 H 0.210674 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003669 2 C 0.530320 3 C 0.003669 7 O -0.537658 Electronic spatial extent (au): = 293.9372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.3228 Tot= 3.3228 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2185 YY= -23.6542 ZZ= -29.3688 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5286 YY= 2.0930 ZZ= -3.6216 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.0135 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0850 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.2790 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.6683 YYYY= -193.7012 ZZZZ= -152.8964 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -39.6857 XXZZ= -27.2225 YYZZ= -57.3297 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.190118894111D+02 E-N=-6.875896491730D+02 KE= 1.914882289269D+02 Symmetry A1 KE= 1.400396539713D+02 Symmetry A2 KE= 1.990026750768D+00 Symmetry B1 KE= 5.383820858326D+00 Symmetry B2 KE= 4.407472734645D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -20.552493 29.149616 2 (A1)--O -11.336009 16.011201 3 (B2)--O -11.236524 16.002292 4 (A1)--O -11.236497 16.001095 5 (A1)--O -1.373275 2.600806 6 (A1)--O -1.041984 1.457329 7 (B2)--O -0.966662 1.322389 8 (A1)--O -0.739608 1.776351 9 (B2)--O -0.640268 1.360762 10 (A1)--O -0.631901 1.581116 11 (B1)--O -0.621327 0.974116 12 (A2)--O -0.560831 0.995013 13 (A1)--O -0.558618 1.442312 14 (B2)--O -0.535194 1.196831 15 (B1)--O -0.478564 1.717794 16 (B2)--O -0.411140 2.155090 17 (B1)--V 0.157199 1.544889 18 (A1)--V 0.222209 0.820492 19 (A1)--V 0.281115 0.780386 20 (B2)--V 0.292800 0.971548 21 (B1)--V 0.312809 0.931285 22 (A2)--V 0.322314 0.804913 23 (B2)--V 0.332901 0.843429 24 (A1)--V 0.365946 1.474722 25 (B2)--V 0.463705 1.326091 26 (A1)--V 0.490578 1.484981 27 (A1)--V 0.699975 1.821422 28 (B1)--V 0.757672 1.958598 29 (A2)--V 0.764484 1.664682 30 (A1)--V 0.789914 2.096379 31 (B2)--V 0.805194 2.345719 32 (B1)--V 0.917631 1.993665 33 (A1)--V 0.951744 3.141129 34 (B2)--V 0.951995 2.310625 35 (B2)--V 0.996195 2.246398 36 (A1)--V 1.016982 2.314399 37 (B1)--V 1.109518 2.753739 38 (A1)--V 1.117881 2.538486 39 (A2)--V 1.152487 2.646987 40 (B2)--V 1.159606 2.577740 41 (A1)--V 1.191260 2.776746 42 (A1)--V 1.209275 2.861233 43 (B2)--V 1.223220 2.718674 44 (B1)--V 1.320222 3.632499 45 (B2)--V 1.376278 3.234918 46 (A1)--V 1.404164 2.098024 47 (A2)--V 1.670091 2.584833 48 (B2)--V 1.673495 2.512565 49 (B1)--V 1.693457 2.631576 50 (A1)--V 1.821869 2.890910 51 (A1)--V 2.054286 3.024908 52 (B2)--V 2.081255 3.240991 53 (A2)--V 2.090395 2.834133 54 (B2)--V 2.101066 3.152003 55 (A1)--V 2.207229 3.131939 56 (B1)--V 2.240495 3.199180 57 (A1)--V 2.341178 3.411727 58 (A2)--V 2.389487 3.343143 59 (A1)--V 2.443694 3.649733 60 (B2)--V 2.528107 3.581735 61 (B1)--V 2.539485 3.593845 62 (B2)--V 2.693217 3.872993 63 (A2)--V 2.745427 3.751934 64 (A1)--V 2.815859 4.224928 65 (B1)--V 2.927784 3.828869 66 (A1)--V 3.045503 4.583562 67 (A1)--V 3.322620 5.091705 68 (B2)--V 3.331979 4.497489 69 (A1)--V 4.355547 10.548247 70 (A1)--V 4.511854 10.361998 71 (B2)--V 4.695224 10.330096 72 (A1)--V 4.860483 10.314808 Total kinetic energy from orbitals= 1.914882289269D+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: Acetone Storage needed: 15934 in NPA, 21067 in NBO ( 33553832 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99936 -11.09728 2 C 1 S Val( 2S) 1.12753 -0.32240 3 C 1 S Ryd( 3S) 0.00031 1.46958 4 C 1 S Ryd( 4S) 0.00001 4.64513 5 C 1 px Val( 2p) 1.23465 -0.09864 6 C 1 px Ryd( 3p) 0.00024 0.83056 7 C 1 py Val( 2p) 1.15204 -0.08982 8 C 1 py Ryd( 3p) 0.00183 0.79043 9 C 1 pz Val( 2p) 1.21265 -0.09265 10 C 1 pz Ryd( 3p) 0.00239 0.82194 11 C 1 dxy Ryd( 3d) 0.00006 2.04629 12 C 1 dxz Ryd( 3d) 0.00198 2.49917 13 C 1 dyz Ryd( 3d) 0.00182 2.58254 14 C 1 dx2y2 Ryd( 3d) 0.00187 2.53451 15 C 1 dz2 Ryd( 3d) 0.00014 2.21452 16 C 2 S Cor( 1S) 1.99939 -11.20354 17 C 2 S Val( 2S) 0.85923 -0.16584 18 C 2 S Ryd( 3S) 0.00521 1.31608 19 C 2 S Ryd( 4S) 0.00015 4.17118 20 C 2 px Val( 2p) 0.64232 0.00659 21 C 2 px Ryd( 3p) 0.00328 0.82147 22 C 2 py Val( 2p) 0.98995 -0.00575 23 C 2 py Ryd( 3p) 0.00298 1.00035 24 C 2 pz Val( 2p) 0.79003 0.07997 25 C 2 pz Ryd( 3p) 0.01783 0.91620 26 C 2 dxy Ryd( 3d) 0.00024 2.16297 27 C 2 dxz Ryd( 3d) 0.00222 2.53575 28 C 2 dyz Ryd( 3d) 0.00431 2.90815 29 C 2 dx2y2 Ryd( 3d) 0.00092 2.51428 30 C 2 dz2 Ryd( 3d) 0.00154 2.84159 31 C 3 S Cor( 1S) 1.99936 -11.09728 32 C 3 S Val( 2S) 1.12753 -0.32240 33 C 3 S Ryd( 3S) 0.00031 1.46958 34 C 3 S Ryd( 4S) 0.00001 4.64513 35 C 3 px Val( 2p) 1.23465 -0.09864 36 C 3 px Ryd( 3p) 0.00024 0.83056 37 C 3 py Val( 2p) 1.15204 -0.08982 38 C 3 py Ryd( 3p) 0.00183 0.79043 39 C 3 pz Val( 2p) 1.21265 -0.09265 40 C 3 pz Ryd( 3p) 0.00239 0.82194 41 C 3 dxy Ryd( 3d) 0.00006 2.04629 42 C 3 dxz Ryd( 3d) 0.00198 2.49917 43 C 3 dyz Ryd( 3d) 0.00182 2.58254 44 C 3 dx2y2 Ryd( 3d) 0.00187 2.53451 45 C 3 dz2 Ryd( 3d) 0.00014 2.21452 46 H 4 S Val( 1S) 0.75091 0.18245 47 H 4 S Ryd( 2S) 0.00117 0.80885 48 H 5 S Val( 1S) 0.76551 0.14592 49 H 5 S Ryd( 2S) 0.00061 0.81274 50 H 6 S Val( 1S) 0.76551 0.14592 51 H 6 S Ryd( 2S) 0.00061 0.81274 52 O 7 S Cor( 1S) 1.99978 -20.27513 53 O 7 S Val( 2S) 1.69656 -1.13195 54 O 7 S Ryd( 3S) 0.00027 2.05426 55 O 7 S Ryd( 4S) 0.00004 3.75926 56 O 7 px Val( 2p) 1.39077 -0.27486 57 O 7 px Ryd( 3p) 0.00010 1.31060 58 O 7 py Val( 2p) 1.92028 -0.43557 59 O 7 py Ryd( 3p) 0.00378 1.45334 60 O 7 pz Val( 2p) 1.60717 -0.41325 61 O 7 pz Ryd( 3p) 0.00027 1.56832 62 O 7 dxy Ryd( 3d) 0.00000 2.11743 63 O 7 dxz Ryd( 3d) 0.00667 2.16899 64 O 7 dyz Ryd( 3d) 0.00461 2.33467 65 O 7 dx2y2 Ryd( 3d) 0.00002 2.13898 66 O 7 dz2 Ryd( 3d) 0.00771 2.85798 67 H 8 S Val( 1S) 0.76551 0.14592 68 H 8 S Ryd( 2S) 0.00061 0.81274 69 H 9 S Val( 1S) 0.76551 0.14592 70 H 9 S Ryd( 2S) 0.00061 0.81274 71 H 10 S Val( 1S) 0.75091 0.18245 72 H 10 S Ryd( 2S) 0.00117 0.80885 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.73688 1.99936 4.72687 0.01064 6.73688 C 2 0.68040 1.99939 3.28153 0.03868 5.31960 C 3 -0.73688 1.99936 4.72687 0.01064 6.73688 H 4 0.24792 0.00000 0.75091 0.00117 0.75208 H 5 0.23388 0.00000 0.76551 0.00061 0.76612 H 6 0.23388 0.00000 0.76551 0.00061 0.76612 O 7 -0.63803 1.99978 6.61478 0.02346 8.63803 H 8 0.23388 0.00000 0.76551 0.00061 0.76612 H 9 0.23388 0.00000 0.76551 0.00061 0.76612 H 10 0.24792 0.00000 0.75091 0.00117 0.75208 ======================================================================= * Total * 0.00000 7.99790 23.91390 0.08820 32.00000 Natural Population -------------------------------------------------------- Core 7.99790 ( 99.9737% of 8) Valence 23.91390 ( 99.6413% of 24) Natural Minimal Basis 31.91180 ( 99.7244% of 32) Natural Rydberg Basis 0.08820 ( 0.2756% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.13)2p( 3.60)3d( 0.01) C 2 [core]2S( 0.86)2p( 2.42)3S( 0.01)3p( 0.02)3d( 0.01) C 3 [core]2S( 1.13)2p( 3.60)3d( 0.01) H 4 1S( 0.75) H 5 1S( 0.77) H 6 1S( 0.77) O 7 [core]2S( 1.70)2p( 4.92)3d( 0.02) H 8 1S( 0.77) H 9 1S( 0.77) H 10 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 31.77806 0.22194 4 10 0 2 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 7.99789 ( 99.974% of 8) Valence Lewis 23.78016 ( 99.084% of 24) ================== ============================ Total Lewis 31.77806 ( 99.306% of 32) ----------------------------------------------------- Valence non-Lewis 0.17722 ( 0.554% of 32) Rydberg non-Lewis 0.04472 ( 0.140% of 32) ================== ============================ Total non-Lewis 0.22194 ( 0.694% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99273) BD ( 1) C 1 - C 2 ( 51.62%) 0.7185* C 1 s( 27.04%)p 2.69( 72.84%)d 0.00( 0.12%) 0.0002 0.5199 -0.0080 0.0010 0.0000 0.0000 -0.7269 -0.0073 0.4470 0.0128 0.0000 0.0000 -0.0267 -0.0214 -0.0062 ( 48.38%) 0.6955* C 2 s( 34.56%)p 1.89( 65.31%)d 0.00( 0.13%) 0.0000 0.5877 0.0154 0.0005 0.0000 0.0000 0.7064 0.0068 -0.3923 0.0138 0.0000 0.0000 -0.0311 -0.0193 -0.0026 2. (1.98137) BD ( 1) C 1 - H 8 ( 61.51%) 0.7843* C 1 s( 23.92%)p 3.18( 75.96%)d 0.00( 0.12%) -0.0001 0.4891 0.0022 -0.0004 0.7065 -0.0040 0.0362 0.0178 -0.5087 -0.0019 -0.0030 -0.0278 0.0003 0.0198 0.0009 ( 38.49%) 0.6204* H 8 s(100.00%) 1.0000 0.0004 3. (1.98137) BD ( 1) C 1 - H 9 ( 61.51%) 0.7843* C 1 s( 23.92%)p 3.18( 75.96%)d 0.00( 0.12%) 0.0001 -0.4891 -0.0022 0.0004 0.7065 -0.0040 -0.0362 -0.0178 0.5087 0.0019 -0.0030 -0.0278 -0.0003 -0.0198 -0.0009 ( 38.49%) 0.6204* H 9 s(100.00%) -1.0000 -0.0004 4. (1.99104) BD ( 1) C 1 - H 10 ( 62.40%) 0.7900* C 1 s( 25.10%)p 2.98( 74.79%)d 0.00( 0.11%) -0.0001 0.5010 0.0010 -0.0001 0.0000 0.0000 0.6833 0.0014 0.5298 -0.0156 0.0000 0.0000 0.0282 -0.0164 0.0046 ( 37.60%) 0.6132* H 10 s(100.00%) 1.0000 0.0010 5. (1.99273) BD ( 1) C 2 - C 3 ( 48.38%) 0.6955* C 2 s( 34.56%)p 1.89( 65.31%)d 0.00( 0.13%) 0.0000 0.5877 0.0154 0.0005 0.0000 0.0000 -0.7064 -0.0068 -0.3923 0.0138 0.0000 0.0000 0.0311 -0.0193 -0.0026 ( 51.62%) 0.7185* C 3 s( 27.04%)p 2.69( 72.84%)d 0.00( 0.12%) 0.0002 0.5199 -0.0080 0.0010 0.0000 0.0000 0.7269 0.0073 0.4470 0.0128 0.0000 0.0000 0.0267 -0.0214 -0.0062 6. (1.99740) BD ( 1) C 2 - O 7 ( 33.45%) 0.5784* C 2 s( 30.78%)p 2.24( 69.02%)d 0.01( 0.20%) -0.0001 0.5528 -0.0462 -0.0029 0.0000 0.0000 0.0000 0.0000 0.8281 0.0670 0.0000 0.0000 0.0000 0.0074 0.0439 ( 66.55%) 0.8158* O 7 s( 43.54%)p 1.29( 55.99%)d 0.01( 0.46%) 0.0000 0.6598 -0.0081 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.7482 -0.0089 0.0000 0.0000 0.0000 0.0023 0.0680 7. (1.98645) BD ( 2) C 2 - O 7 ( 30.51%) 0.5523* C 2 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.9967 -0.0586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0557 0.0000 0.0000 0.0000 ( 69.49%) 0.8336* O 7 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0692 0.0000 0.0000 0.0000 8. (1.99104) BD ( 1) C 3 - H 4 ( 62.40%) 0.7900* C 3 s( 25.10%)p 2.98( 74.79%)d 0.00( 0.11%) -0.0001 0.5010 0.0010 -0.0001 0.0000 0.0000 -0.6833 -0.0014 0.5298 -0.0156 0.0000 0.0000 -0.0282 -0.0164 0.0046 ( 37.60%) 0.6132* H 4 s(100.00%) 1.0000 0.0010 9. (1.98137) BD ( 1) C 3 - H 5 ( 61.51%) 0.7843* C 3 s( 23.92%)p 3.18( 75.96%)d 0.00( 0.12%) 0.0001 -0.4891 -0.0022 0.0004 0.7065 -0.0040 0.0362 0.0178 0.5087 0.0019 0.0030 -0.0278 0.0003 -0.0198 -0.0009 ( 38.49%) 0.6204* H 5 s(100.00%) -1.0000 -0.0004 10. (1.98137) BD ( 1) C 3 - H 6 ( 61.51%) 0.7843* C 3 s( 23.92%)p 3.18( 75.96%)d 0.00( 0.12%) -0.0001 0.4891 0.0022 -0.0004 0.7065 -0.0040 -0.0362 -0.0178 -0.5087 -0.0019 0.0030 -0.0278 -0.0003 0.0198 0.0009 ( 38.49%) 0.6204* H 6 s(100.00%) 1.0000 0.0004 11. (1.99936) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99939) CR ( 1) C 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99936) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99978) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.97843) LP ( 1) O 7 s( 56.40%)p 0.77( 43.53%)d 0.00( 0.07%) -0.0005 0.7510 0.0048 0.0015 0.0000 0.0000 0.0000 0.0000 0.6597 0.0071 0.0000 0.0000 0.0000 -0.0022 -0.0265 16. (1.92487) LP ( 2) O 7 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0484 0.0000 0.0000 17. (0.00262) RY*( 1) C 1 s( 1.26%)p75.83( 95.69%)d 2.41( 3.04%) 0.0000 -0.0048 0.1117 0.0110 0.0000 0.0000 0.0166 0.5266 0.0153 0.8241 0.0000 0.0000 -0.1452 0.0734 0.0630 18. (0.00065) RY*( 2) C 1 s( 29.76%)p 2.22( 65.94%)d 0.14( 4.31%) 0.0000 -0.0101 0.5453 -0.0112 0.0000 0.0000 -0.0177 0.6630 0.0123 -0.4683 0.0000 0.0000 0.0378 -0.0956 -0.1803 19. (0.00033) RY*( 3) C 1 s( 0.00%)p 1.00( 59.70%)d 0.68( 40.30%) 0.0000 0.0000 0.0000 0.0000 0.0257 0.7722 0.0000 0.0000 0.0000 0.0000 -0.2767 0.5713 0.0000 0.0000 0.0000 20. (0.00010) RY*( 4) C 1 s( 22.85%)p 1.02( 23.37%)d 2.35( 53.78%) 0.0000 0.0074 0.4684 0.0955 0.0000 0.0000 0.0174 -0.4086 -0.0248 0.2565 0.0000 0.0000 -0.1357 -0.4842 -0.5337 21. (0.00001) RY*( 5) C 1 s( 99.20%)p 0.00( 0.33%)d 0.00( 0.47%) 22. (0.00001) RY*( 6) C 1 s( 0.00%)p 1.00( 5.01%)d18.97( 94.99%) 23. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 35.45%)d 1.82( 64.55%) 24. (0.00001) RY*( 8) C 1 s( 0.25%)p13.00( 3.21%)d99.99( 96.54%) 25. (0.00001) RY*( 9) C 1 s( 10.04%)p 0.43( 4.34%)d 8.53( 85.62%) 26. (0.00001) RY*(10) C 1 s( 36.66%)p 0.20( 7.42%)d 1.53( 55.92%) 27. (0.01741) RY*( 1) C 2 s( 18.23%)p 4.48( 81.76%)d 0.00( 0.01%) 0.0000 0.0518 0.4229 -0.0292 0.0000 0.0000 0.0000 0.0000 0.0623 -0.9020 0.0000 0.0000 0.0000 0.0055 -0.0089 28. (0.00462) RY*( 2) C 2 s( 0.00%)p 1.00( 42.75%)d 1.34( 57.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0395 -0.6527 0.0000 0.0000 0.0000 0.0000 0.7566 0.0000 0.0000 29. (0.00302) RY*( 3) C 2 s( 0.00%)p 1.00( 71.26%)d 0.40( 28.74%) 0.0000 0.0000 0.0000 0.0000 0.0793 0.8404 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5361 0.0000 0.0000 0.0000 30. (0.00179) RY*( 4) C 2 s( 0.00%)p 1.00( 57.44%)d 0.74( 42.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0214 0.7576 0.0000 0.0000 0.0000 0.0000 0.6524 0.0000 0.0000 31. (0.00070) RY*( 5) C 2 s( 32.66%)p 0.23( 7.46%)d 1.83( 59.88%) 0.0000 -0.0054 0.5649 0.0864 0.0000 0.0000 0.0000 0.0000 0.0506 0.2684 0.0000 0.0000 0.0000 -0.4669 -0.6171 32. (0.00032) RY*( 6) C 2 s( 60.43%)p 0.11( 6.41%)d 0.55( 33.16%) 0.0000 -0.0139 0.5847 0.5121 0.0000 0.0000 0.0000 0.0000 -0.0058 0.2532 0.0000 0.0000 0.0000 0.2888 0.4982 33. (0.00024) RY*( 7) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 34. (0.00005) RY*( 8) C 2 s( 86.33%)p 0.05( 4.53%)d 0.11( 9.14%) 35. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 29.05%)d 2.44( 70.95%) 36. (0.00001) RY*(10) C 2 s( 2.46%)p 0.00( 0.00%)d39.65( 97.54%) 37. (0.00262) RY*( 1) C 3 s( 1.26%)p75.83( 95.69%)d 2.41( 3.04%) 0.0000 -0.0048 0.1117 0.0110 0.0000 0.0000 -0.0166 -0.5266 0.0153 0.8241 0.0000 0.0000 0.1452 0.0734 0.0630 38. (0.00065) RY*( 2) C 3 s( 29.76%)p 2.22( 65.94%)d 0.14( 4.31%) 0.0000 -0.0101 0.5453 -0.0112 0.0000 0.0000 0.0177 -0.6630 0.0123 -0.4683 0.0000 0.0000 -0.0378 -0.0956 -0.1803 39. (0.00033) RY*( 3) C 3 s( 0.00%)p 1.00( 59.70%)d 0.68( 40.30%) 0.0000 0.0000 0.0000 0.0000 0.0257 0.7722 0.0000 0.0000 0.0000 0.0000 0.2767 0.5713 0.0000 0.0000 0.0000 40. (0.00010) RY*( 4) C 3 s( 22.85%)p 1.02( 23.37%)d 2.35( 53.78%) 0.0000 0.0074 0.4684 0.0955 0.0000 0.0000 -0.0174 0.4086 -0.0248 0.2565 0.0000 0.0000 0.1357 -0.4842 -0.5337 41. (0.00001) RY*( 5) C 3 s( 99.20%)p 0.00( 0.33%)d 0.00( 0.47%) 42. (0.00001) RY*( 6) C 3 s( 0.00%)p 1.00( 5.01%)d18.97( 94.99%) 43. (0.00001) RY*( 7) C 3 s( 0.00%)p 1.00( 35.45%)d 1.82( 64.55%) 44. (0.00001) RY*( 8) C 3 s( 0.25%)p13.00( 3.21%)d99.99( 96.54%) 45. (0.00001) RY*( 9) C 3 s( 10.04%)p 0.43( 4.34%)d 8.53( 85.62%) 46. (0.00001) RY*(10) C 3 s( 36.66%)p 0.20( 7.42%)d 1.53( 55.92%) 47. (0.00117) RY*( 1) H 4 s(100.00%) -0.0010 1.0000 48. (0.00061) RY*( 1) H 5 s(100.00%) -0.0004 1.0000 49. (0.00061) RY*( 1) H 6 s(100.00%) -0.0004 1.0000 50. (0.00376) RY*( 1) O 7 s( 0.00%)p 1.00( 98.63%)d 0.01( 1.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0118 0.9931 0.0000 0.0000 0.0000 0.0000 0.1170 0.0000 0.0000 51. (0.00031) RY*( 2) O 7 s( 43.23%)p 0.14( 6.22%)d 1.17( 50.54%) 0.0000 0.0190 0.6291 -0.1904 0.0000 0.0000 0.0000 0.0000 -0.0569 0.2429 0.0000 0.0000 0.0000 -0.0277 -0.7104 52. (0.00008) RY*( 3) O 7 s( 0.00%)p 1.00( 98.92%)d 0.01( 1.08%) 53. (0.00006) RY*( 4) O 7 s( 21.36%)p 3.63( 77.44%)d 0.06( 1.20%) 54. (0.00004) RY*( 5) O 7 s( 0.00%)p 1.00( 1.60%)d61.41( 98.40%) 55. (0.00000) RY*( 6) O 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 56. (0.00000) RY*( 7) O 7 s( 0.00%)p 1.00( 1.56%)d63.06( 98.44%) 57. (0.00001) RY*( 8) O 7 s( 94.44%)p 0.04( 3.94%)d 0.02( 1.62%) 58. (0.00000) RY*( 9) O 7 s( 0.08%)p 0.21( 0.02%)d99.99( 99.90%) 59. (0.00001) RY*(10) O 7 s( 40.94%)p 0.31( 12.86%)d 1.13( 46.20%) 60. (0.00061) RY*( 1) H 8 s(100.00%) -0.0004 1.0000 61. (0.00061) RY*( 1) H 9 s(100.00%) -0.0004 1.0000 62. (0.00117) RY*( 1) H 10 s(100.00%) -0.0010 1.0000 63. (0.04177) BD*( 1) C 1 - C 2 ( 48.38%) 0.6955* C 1 s( 27.04%)p 2.69( 72.84%)d 0.00( 0.12%) -0.0002 -0.5199 0.0080 -0.0010 0.0000 0.0000 0.7269 0.0073 -0.4470 -0.0128 0.0000 0.0000 0.0267 0.0214 0.0062 ( 51.62%) -0.7185* C 2 s( 34.56%)p 1.89( 65.31%)d 0.00( 0.13%) 0.0000 -0.5877 -0.0154 -0.0005 0.0000 0.0000 -0.7064 -0.0068 0.3923 -0.0138 0.0000 0.0000 0.0311 0.0193 0.0026 64. (0.00463) BD*( 1) C 1 - H 8 ( 38.49%) 0.6204* C 1 s( 23.92%)p 3.18( 75.96%)d 0.00( 0.12%) 0.0001 -0.4891 -0.0022 0.0004 -0.7065 0.0040 -0.0362 -0.0178 0.5087 0.0019 0.0030 0.0278 -0.0003 -0.0198 -0.0009 ( 61.51%) -0.7843* H 8 s(100.00%) -1.0000 -0.0004 65. (0.00463) BD*( 1) C 1 - H 9 ( 38.49%) 0.6204* C 1 s( 23.92%)p 3.18( 75.96%)d 0.00( 0.12%) -0.0001 0.4891 0.0022 -0.0004 -0.7065 0.0040 0.0362 0.0178 -0.5087 -0.0019 0.0030 0.0278 0.0003 0.0198 0.0009 ( 61.51%) -0.7843* H 9 s(100.00%) 1.0000 0.0004 66. (0.00373) BD*( 1) C 1 - H 10 ( 37.60%) 0.6132* C 1 s( 25.10%)p 2.98( 74.79%)d 0.00( 0.11%) 0.0001 -0.5010 -0.0010 0.0001 0.0000 0.0000 -0.6833 -0.0014 -0.5298 0.0156 0.0000 0.0000 -0.0282 0.0164 -0.0046 ( 62.40%) -0.7900* H 10 s(100.00%) -1.0000 -0.0010 67. (0.04177) BD*( 1) C 2 - C 3 ( 51.62%) 0.7185* C 2 s( 34.56%)p 1.89( 65.31%)d 0.00( 0.13%) 0.0000 0.5877 0.0154 0.0005 0.0000 0.0000 -0.7064 -0.0068 -0.3923 0.0138 0.0000 0.0000 0.0311 -0.0193 -0.0026 ( 48.38%) -0.6955* C 3 s( 27.04%)p 2.69( 72.84%)d 0.00( 0.12%) 0.0002 0.5199 -0.0080 0.0010 0.0000 0.0000 0.7269 0.0073 0.4470 0.0128 0.0000 0.0000 0.0267 -0.0214 -0.0062 68. (0.01189) BD*( 1) C 2 - O 7 ( 66.55%) 0.8158* C 2 s( 30.78%)p 2.24( 69.02%)d 0.01( 0.20%) -0.0001 0.5528 -0.0462 -0.0029 0.0000 0.0000 0.0000 0.0000 0.8281 0.0670 0.0000 0.0000 0.0000 0.0074 0.0439 ( 33.45%) -0.5784* O 7 s( 43.54%)p 1.29( 55.99%)d 0.01( 0.46%) 0.0000 0.6598 -0.0081 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.7482 -0.0089 0.0000 0.0000 0.0000 0.0023 0.0680 69. (0.05582) BD*( 2) C 2 - O 7 ( 69.49%) 0.8336* C 2 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.9967 -0.0586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0557 0.0000 0.0000 0.0000 ( 30.51%) -0.5523* O 7 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0692 0.0000 0.0000 0.0000 70. (0.00373) BD*( 1) C 3 - H 4 ( 37.60%) 0.6132* C 3 s( 25.10%)p 2.98( 74.79%)d 0.00( 0.11%) 0.0001 -0.5010 -0.0010 0.0001 0.0000 0.0000 0.6833 0.0014 -0.5298 0.0156 0.0000 0.0000 0.0282 0.0164 -0.0046 ( 62.40%) -0.7900* H 4 s(100.00%) -1.0000 -0.0010 71. (0.00463) BD*( 1) C 3 - H 5 ( 38.49%) 0.6204* C 3 s( 23.92%)p 3.18( 75.96%)d 0.00( 0.12%) -0.0001 0.4891 0.0022 -0.0004 -0.7065 0.0040 -0.0362 -0.0178 -0.5087 -0.0019 -0.0030 0.0278 -0.0003 0.0198 0.0009 ( 61.51%) -0.7843* H 5 s(100.00%) 1.0000 0.0004 72. (0.00463) BD*( 1) C 3 - H 6 ( 38.49%) 0.6204* C 3 s( 23.92%)p 3.18( 75.96%)d 0.00( 0.12%) 0.0001 -0.4891 -0.0022 0.0004 -0.7065 0.0040 0.0362 0.0178 0.5087 0.0019 -0.0030 0.0278 0.0003 -0.0198 -0.0009 ( 61.51%) -0.7843* H 6 s(100.00%) -1.0000 -0.0004 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 58.2 270.0 -- -- -- 118.0 90.0 3.8 2. BD ( 1) C 1 - H 8 126.3 3.0 125.9 4.4 1.2 -- -- -- 3. BD ( 1) C 1 - H 9 126.3 177.0 125.9 175.6 1.2 -- -- -- 4. BD ( 1) C 1 - H 10 51.2 90.0 53.1 90.0 1.9 -- -- -- 5. BD ( 1) C 2 - C 3 121.8 270.0 118.0 270.0 3.8 -- -- -- 7. BD ( 2) C 2 - O 7 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 8. BD ( 1) C 3 - H 4 51.2 270.0 53.1 270.0 1.9 -- -- -- 9. BD ( 1) C 3 - H 5 126.3 183.0 125.9 184.4 1.2 -- -- -- 10. BD ( 1) C 3 - H 6 126.3 357.0 125.9 355.6 1.2 -- -- -- 15. LP ( 1) O 7 -- -- 0.0 0.0 -- -- -- -- 16. LP ( 2) O 7 -- -- 90.0 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 / 37. RY*( 1) C 3 1.77 1.82 0.051 1. BD ( 1) C 1 - C 2 / 50. RY*( 1) O 7 1.98 2.37 0.061 1. BD ( 1) C 1 - C 2 / 70. BD*( 1) C 3 - H 4 1.57 1.57 0.044 2. BD ( 1) C 1 - H 8 / 29. RY*( 3) C 2 0.77 1.99 0.035 2. BD ( 1) C 1 - H 8 / 68. BD*( 1) C 2 - O 7 2.32 1.58 0.054 2. BD ( 1) C 1 - H 8 / 69. BD*( 2) C 2 - O 7 6.11 0.92 0.068 3. BD ( 1) C 1 - H 9 / 29. RY*( 3) C 2 0.77 1.99 0.035 3. BD ( 1) C 1 - H 9 / 68. BD*( 1) C 2 - O 7 2.32 1.58 0.054 3. BD ( 1) C 1 - H 9 / 69. BD*( 2) C 2 - O 7 6.11 0.92 0.068 4. BD ( 1) C 1 - H 10 / 27. RY*( 1) C 2 1.01 1.61 0.036 4. BD ( 1) C 1 - H 10 / 67. BD*( 1) C 2 - C 3 4.58 1.34 0.070 4. BD ( 1) C 1 - H 10 / 68. BD*( 1) C 2 - O 7 0.86 1.58 0.033 5. BD ( 1) C 2 - C 3 / 17. RY*( 1) C 1 1.77 1.82 0.051 5. BD ( 1) C 2 - C 3 / 50. RY*( 1) O 7 1.98 2.37 0.061 5. BD ( 1) C 2 - C 3 / 66. BD*( 1) C 1 - H 10 1.57 1.57 0.044 6. BD ( 1) C 2 - O 7 / 27. RY*( 1) C 2 1.65 2.28 0.055 6. BD ( 1) C 2 - O 7 / 63. BD*( 1) C 1 - C 2 0.58 2.01 0.031 6. BD ( 1) C 2 - O 7 / 67. BD*( 1) C 2 - C 3 0.58 2.01 0.031 7. BD ( 2) C 2 - O 7 / 64. BD*( 1) C 1 - H 8 1.85 1.19 0.042 7. BD ( 2) C 2 - O 7 / 65. BD*( 1) C 1 - H 9 1.85 1.19 0.042 7. BD ( 2) C 2 - O 7 / 71. BD*( 1) C 3 - H 5 1.85 1.19 0.042 7. BD ( 2) C 2 - O 7 / 72. BD*( 1) C 3 - H 6 1.85 1.19 0.042 8. BD ( 1) C 3 - H 4 / 27. RY*( 1) C 2 1.01 1.61 0.036 8. BD ( 1) C 3 - H 4 / 63. BD*( 1) C 1 - C 2 4.58 1.34 0.070 8. BD ( 1) C 3 - H 4 / 68. BD*( 1) C 2 - O 7 0.86 1.58 0.033 9. BD ( 1) C 3 - H 5 / 29. RY*( 3) C 2 0.77 1.99 0.035 9. BD ( 1) C 3 - H 5 / 68. BD*( 1) C 2 - O 7 2.32 1.58 0.054 9. BD ( 1) C 3 - H 5 / 69. BD*( 2) C 2 - O 7 6.11 0.92 0.068 10. BD ( 1) C 3 - H 6 / 29. RY*( 3) C 2 0.77 1.99 0.035 10. BD ( 1) C 3 - H 6 / 68. BD*( 1) C 2 - O 7 2.32 1.58 0.054 10. BD ( 1) C 3 - H 6 / 69. BD*( 2) C 2 - O 7 6.11 0.92 0.068 11. CR ( 1) C 1 / 28. RY*( 2) C 2 0.99 13.15 0.102 11. CR ( 1) C 1 / 30. RY*( 4) C 2 0.69 12.94 0.084 11. CR ( 1) C 1 / 62. RY*( 1) H 10 0.54 11.91 0.072 11. CR ( 1) C 1 / 67. BD*( 1) C 2 - C 3 0.54 11.74 0.072 11. CR ( 1) C 1 / 68. BD*( 1) C 2 - O 7 0.56 11.98 0.073 12. CR ( 1) C 2 / 18. RY*( 2) C 1 1.15 12.22 0.106 12. CR ( 1) C 2 / 38. RY*( 2) C 3 1.15 12.22 0.106 13. CR ( 1) C 3 / 28. RY*( 2) C 2 0.99 13.15 0.102 13. CR ( 1) C 3 / 30. RY*( 4) C 2 0.69 12.94 0.084 13. CR ( 1) C 3 / 47. RY*( 1) H 4 0.54 11.91 0.072 13. CR ( 1) C 3 / 63. BD*( 1) C 1 - C 2 0.54 11.74 0.072 13. CR ( 1) C 3 / 68. BD*( 1) C 2 - O 7 0.56 11.98 0.073 14. CR ( 1) O 7 / 27. RY*( 1) C 2 6.95 21.19 0.344 14. CR ( 1) O 7 / 63. BD*( 1) C 1 - C 2 0.58 20.92 0.099 14. CR ( 1) O 7 / 67. BD*( 1) C 2 - C 3 0.58 20.92 0.099 15. LP ( 1) O 7 / 27. RY*( 1) C 2 21.69 1.84 0.179 15. LP ( 1) O 7 / 63. BD*( 1) C 1 - C 2 2.23 1.57 0.053 15. LP ( 1) O 7 / 67. BD*( 1) C 2 - C 3 2.23 1.57 0.053 16. LP ( 2) O 7 / 28. RY*( 2) C 2 2.84 2.50 0.076 16. LP ( 2) O 7 / 30. RY*( 4) C 2 2.25 2.28 0.065 16. LP ( 2) O 7 / 63. BD*( 1) C 1 - C 2 24.51 1.08 0.147 16. LP ( 2) O 7 / 67. BD*( 1) C 2 - C 3 24.51 1.08 0.147 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H6O) 1. BD ( 1) C 1 - C 2 1.99273 -0.85051 50(v),37(v),70(v) 2. BD ( 1) C 1 - H 8 1.98137 -0.69425 69(v),68(v),29(v) 3. BD ( 1) C 1 - H 9 1.98137 -0.69425 69(v),68(v),29(v) 4. BD ( 1) C 1 - H 10 1.99104 -0.69035 67(v),27(v),68(v) 5. BD ( 1) C 2 - C 3 1.99273 -0.85051 50(v),17(v),66(v) 6. BD ( 1) C 2 - O 7 1.99740 -1.36549 27(g),63(g),67(g) 7. BD ( 2) C 2 - O 7 1.98645 -0.50083 64(v),65(v),71(v),72(v) 8. BD ( 1) C 3 - H 4 1.99104 -0.69035 63(v),27(v),68(v) 9. BD ( 1) C 3 - H 5 1.98137 -0.69425 69(v),68(v),29(v) 10. BD ( 1) C 3 - H 6 1.98137 -0.69425 69(v),68(v),29(v) 11. CR ( 1) C 1 1.99936 -11.09737 28(v),30(v),68(v),67(v) 62(v) 12. CR ( 1) C 2 1.99939 -11.20366 18(v),38(v) 13. CR ( 1) C 3 1.99936 -11.09737 28(v),30(v),68(v),63(v) 47(v) 14. CR ( 1) O 7 1.99978 -20.27665 27(v),63(v),67(v) 15. LP ( 1) O 7 1.97843 -0.92803 27(v),63(v),67(v) 16. LP ( 2) O 7 1.92487 -0.43938 63(v),67(v),28(v),30(v) 17. RY*( 1) C 1 0.00262 0.97051 18. RY*( 2) C 1 0.00065 1.01816 19. RY*( 3) C 1 0.00033 1.54042 20. RY*( 4) C 1 0.00010 1.80308 21. RY*( 5) C 1 0.00001 4.61103 22. RY*( 6) C 1 0.00001 2.01679 23. RY*( 7) C 1 0.00001 1.81247 24. RY*( 8) C 1 0.00001 2.49817 25. RY*( 9) C 1 0.00001 2.26371 26. RY*( 10) C 1 0.00001 1.87524 27. RY*( 1) C 2 0.01741 0.91619 28. RY*( 2) C 2 0.00462 2.05593 29. RY*( 3) C 2 0.00302 1.29787 30. RY*( 4) C 2 0.00179 1.84412 31. RY*( 5) C 2 0.00070 2.14451 32. RY*( 6) C 2 0.00032 1.86128 33. RY*( 7) C 2 0.00024 2.16297 34. RY*( 8) C 2 0.00005 4.06244 35. RY*( 9) C 2 0.00000 2.06156 36. RY*( 10) C 2 0.00001 2.73707 37. RY*( 1) C 3 0.00262 0.97051 38. RY*( 2) C 3 0.00065 1.01816 39. RY*( 3) C 3 0.00033 1.54042 40. RY*( 4) C 3 0.00010 1.80308 41. RY*( 5) C 3 0.00001 4.61103 42. RY*( 6) C 3 0.00001 2.01679 43. RY*( 7) C 3 0.00001 1.81247 44. RY*( 8) C 3 0.00001 2.49817 45. RY*( 9) C 3 0.00001 2.26371 46. RY*( 10) C 3 0.00001 1.87524 47. RY*( 1) H 4 0.00117 0.80818 48. RY*( 1) H 5 0.00061 0.81246 49. RY*( 1) H 6 0.00061 0.81246 50. RY*( 1) O 7 0.00376 1.52290 51. RY*( 2) O 7 0.00031 2.32257 52. RY*( 3) O 7 0.00008 1.30228 53. RY*( 4) O 7 0.00006 1.21486 54. RY*( 5) O 7 0.00004 2.26891 55. RY*( 6) O 7 0.00000 2.11743 56. RY*( 7) O 7 0.00000 2.18186 57. RY*( 8) O 7 0.00001 3.57491 58. RY*( 9) O 7 0.00000 2.14058 59. RY*( 10) O 7 0.00001 3.12314 60. RY*( 1) H 8 0.00061 0.81246 61. RY*( 1) H 9 0.00061 0.81246 62. RY*( 1) H 10 0.00117 0.80818 63. BD*( 1) C 1 - C 2 0.04177 0.64507 64. BD*( 1) C 1 - H 8 0.00463 0.68640 65. BD*( 1) C 1 - H 9 0.00463 0.68640 66. BD*( 1) C 1 - H 10 0.00373 0.71863 67. BD*( 1) C 2 - C 3 0.04177 0.64507 68. BD*( 1) C 2 - O 7 0.01189 0.88746 69. BD*( 2) C 2 - O 7 0.05582 0.22578 70. BD*( 1) C 3 - H 4 0.00373 0.71863 71. BD*( 1) C 3 - H 5 0.00463 0.68640 72. BD*( 1) C 3 - H 6 0.00463 0.68640 ------------------------------- Total Lewis 31.77806 ( 99.3064%) Valence non-Lewis 0.17722 ( 0.5538%) Rydberg non-Lewis 0.04472 ( 0.1398%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-3\SP\RMP2-FC\6-31G(d)\C3H6O1\ZDANOVSKAIA\01-Jun-201 8\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\ Acetone\\0,1\C\C,1,1.513585946\C,2,1.513585946,1,116.4935005\H,3,1.090 228521,2,109.4580342,1,180.,0\H,3,1.094934173,2,110.2894255,1,-59.1262 0696,0\H,3,1.094934173,2,110.2894255,1,59.12620696,0\O,2,1.227521,1,12 1.7532498,3,180.,0\H,1,1.094934173,2,110.2894255,3,-59.12620696,0\H,1, 1.094934173,2,110.2894255,3,59.12620696,0\H,1,1.090228521,2,109.458034 2,3,180.,0\\Version=EM64L-G09RevD.01\State=1-A1\HF=-191.9597144\MP2=-1 92.5239049\RMSD=2.946e-09\PG=C02V [C2(C1O1),SGV(C2H2),X(H4)]\\@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 0 minutes 2.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jun 1 18:34:03 2018.