Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286691/Gau-23727.inp" -scrdir="/scratch/webmo-13362/286691/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23728. 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-Sep-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------------ C8H8O acetophenone ------------------ 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 3 A11 8 D10 0 O 2 B13 3 A12 4 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.5205 B2 1.50015 B3 1.40346 B4 1.39481 B5 1.39613 B6 1.39851 B7 1.40435 B8 1.08529 B9 1.08684 B10 1.087 B11 1.08675 B12 1.08588 B13 1.22195 B14 1.09116 B15 1.09682 B16 1.09682 A1 118.9683 A2 122.79087 A3 120.38463 A4 120.01487 A5 120.00128 A6 119.10132 A7 118.07371 A8 119.98998 A9 120.04013 A10 120.10716 A11 120.29464 A12 120.64511 A13 108.67322 A14 111.06064 A15 111.06064 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 -59.65255 D14 59.65255 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 1.520495 3 6 0 1.312461 0.000000 2.247055 4 6 0 2.548860 0.000000 1.582969 5 6 0 3.739723 0.000000 2.309149 6 6 0 3.706595 0.000000 3.704886 7 6 0 2.479215 0.000000 4.375232 8 6 0 1.291371 0.000000 3.651245 9 1 0 0.326211 0.000000 4.147552 10 1 0 2.453189 0.000000 5.461760 11 1 0 4.635209 0.000000 4.269898 12 1 0 4.692524 0.000000 1.786478 13 1 0 2.587776 0.000000 0.497789 14 8 0 -1.054094 0.000000 2.138597 15 1 0 -1.033726 0.000000 -0.349358 16 1 0 0.517143 0.883304 -0.394149 17 1 0 0.517143 -0.883304 -0.394149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520495 0.000000 3 C 2.602270 1.500148 0.000000 4 C 3.000413 2.549625 1.403457 0.000000 5 C 4.395190 3.821976 2.428056 1.394809 0.000000 6 C 5.240708 4.302372 2.803060 2.417205 1.396131 7 C 5.028833 3.781009 2.427025 2.793131 2.420243 8 C 3.872884 2.491533 1.404348 2.420546 2.792069 9 H 4.160361 2.647233 2.141163 3.393708 3.877085 10 H 5.987400 4.642381 3.411098 3.879970 3.405014 11 H 6.302158 5.389284 3.890058 3.401829 2.155559 12 H 5.021084 4.700056 3.411298 2.153303 1.086745 13 H 2.635219 2.782537 2.164800 1.085878 2.146627 14 O 2.384263 1.221951 2.369039 3.645545 4.796849 15 H 1.091165 2.136572 3.499422 4.070480 5.463833 16 H 1.096821 2.171065 2.896328 2.969359 4.298030 17 H 1.096821 2.171065 2.896328 2.969359 4.298030 6 7 8 9 10 6 C 0.000000 7 C 1.398507 0.000000 8 C 2.415819 1.391090 0.000000 9 H 3.409244 2.165010 1.085290 0.000000 10 H 2.158154 1.086840 2.151229 2.500236 0.000000 11 H 1.086998 2.158565 3.400586 4.310735 2.486311 12 H 2.156930 3.405933 3.878814 4.963805 4.303756 13 H 3.396650 3.878962 3.409538 4.293652 4.965795 14 O 5.011728 4.181723 2.790934 2.437446 4.831609 15 H 6.237591 5.887487 4.627192 4.698045 6.776996 16 H 5.268294 5.232298 4.212466 4.630737 6.230583 17 H 5.268294 5.232298 4.212466 4.630737 6.230583 11 12 13 14 15 11 H 0.000000 12 H 2.484081 0.000000 13 H 4.291945 2.467932 0.000000 14 O 6.075411 5.757396 3.994429 0.000000 15 H 7.312616 6.111607 3.719265 2.488039 0.000000 16 H 6.284269 4.792616 2.421425 3.108667 1.785336 17 H 6.284269 4.792616 2.421425 3.108667 1.785336 16 17 16 H 0.000000 17 H 1.766608 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.657897 2.217720 0.000000 2 6 0 0.230337 1.694290 0.000000 3 6 0 0.000000 0.211931 0.000000 4 6 0 1.049125 -0.720286 0.000000 5 6 0 0.777285 -2.088348 0.000000 6 6 0 -0.544547 -2.537726 0.000000 7 6 0 -1.596444 -1.616133 0.000000 8 6 0 -1.325624 -0.251660 0.000000 9 1 0 -2.123851 0.483655 0.000000 10 1 0 -2.625521 -1.965734 0.000000 11 1 0 -0.755350 -3.604087 0.000000 12 1 0 1.596010 -2.802983 0.000000 13 1 0 2.081374 -0.383250 0.000000 14 8 0 -0.712856 2.471175 0.000000 15 1 0 1.630043 3.308529 0.000000 16 1 0 2.205981 1.867871 0.883304 17 1 0 2.205981 1.867871 -0.883304 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6802802 1.2102913 0.9159673 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 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 **** 8 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 **** 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 **** 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 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 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 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 **** 17 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 113 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 113 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.4448508956 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 151 RedAO= T EigKep= 6.65D-04 NBF= 113 38 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 113 38 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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') (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') (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(RB3LYP) = -384.895989194 A.U. after 15 cycles NFock= 15 Conv=0.83D-08 -V/T= 2.0097 ********************************************************************** 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") (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13397 -10.27536 -10.20458 -10.20362 -10.20139 Alpha occ. eigenvalues -- -10.20067 -10.19858 -10.19665 -10.18936 -1.03331 Alpha occ. eigenvalues -- -0.86243 -0.77326 -0.75390 -0.73066 -0.63026 Alpha occ. eigenvalues -- -0.61066 -0.55337 -0.51267 -0.46673 -0.45865 Alpha occ. eigenvalues -- -0.44930 -0.44242 -0.42940 -0.41226 -0.39251 Alpha occ. eigenvalues -- -0.37916 -0.36076 -0.35072 -0.34873 -0.26110 Alpha occ. eigenvalues -- -0.25751 -0.24705 Alpha virt. eigenvalues -- -0.05419 -0.00858 0.04077 0.08530 0.11200 Alpha virt. eigenvalues -- 0.14219 0.15322 0.15839 0.16029 0.17867 Alpha virt. eigenvalues -- 0.18480 0.19355 0.22178 0.26767 0.28957 Alpha virt. eigenvalues -- 0.30030 0.31843 0.34907 0.36707 0.47878 Alpha virt. eigenvalues -- 0.50892 0.52024 0.53105 0.53965 0.55451 Alpha virt. eigenvalues -- 0.56529 0.58385 0.58389 0.59844 0.59965 Alpha virt. eigenvalues -- 0.60783 0.61406 0.64668 0.66630 0.67225 Alpha virt. eigenvalues -- 0.69724 0.72828 0.74480 0.77005 0.81905 Alpha virt. eigenvalues -- 0.82275 0.82814 0.84379 0.85952 0.87014 Alpha virt. eigenvalues -- 0.89551 0.90658 0.92946 0.93953 0.96136 Alpha virt. eigenvalues -- 0.98579 1.02716 1.02811 1.05896 1.08576 Alpha virt. eigenvalues -- 1.13093 1.15877 1.18207 1.24531 1.28298 Alpha virt. eigenvalues -- 1.31180 1.32301 1.42276 1.42414 1.42673 Alpha virt. eigenvalues -- 1.44747 1.45984 1.47911 1.48322 1.50271 Alpha virt. eigenvalues -- 1.66841 1.68376 1.75849 1.76393 1.80033 Alpha virt. eigenvalues -- 1.83018 1.86022 1.88586 1.90370 1.93566 Alpha virt. eigenvalues -- 1.97215 1.99216 2.02777 2.04781 2.06155 Alpha virt. eigenvalues -- 2.13668 2.13827 2.14866 2.17757 2.24086 Alpha virt. eigenvalues -- 2.26884 2.27634 2.28543 2.30020 2.38897 Alpha virt. eigenvalues -- 2.43274 2.50817 2.58724 2.58802 2.59816 Alpha virt. eigenvalues -- 2.64732 2.66639 2.74363 2.74539 2.76929 Alpha virt. eigenvalues -- 2.86449 2.97415 2.97920 3.14718 3.41259 Alpha virt. eigenvalues -- 3.96484 4.07565 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0.00000 0.00000 147 2S -0.00001 0.00013 0.00017 0.00070 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00005 0.00031 -0.00003 -0.00012 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00000 0.00005 0.00031 -0.00003 -0.00012 136 137 138 139 140 136 3S 0.74133 137 3PX 0.00000 0.25115 138 3PY 0.00000 0.00000 0.30954 139 3PZ 0.00000 0.00000 0.00000 0.23649 140 4XX -0.01375 0.00000 0.00000 0.00000 0.00231 141 4YY -0.01037 0.00000 0.00000 0.00000 -0.00013 142 4ZZ -0.00373 0.00000 0.00000 0.00000 0.00004 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S -0.00008 -0.00068 -0.00006 0.00000 0.00000 147 2S 0.00151 0.00181 0.00326 0.00000 -0.00007 148 16 H 1S 0.00001 0.00007 0.00000 -0.00004 0.00000 149 2S 0.00012 0.00232 -0.00027 -0.00098 0.00002 150 17 H 1S 0.00001 0.00007 0.00000 -0.00004 0.00000 151 2S 0.00012 0.00232 -0.00027 -0.00098 0.00002 141 142 143 144 145 141 4YY 0.00175 142 4ZZ 0.00001 0.00033 143 4XY 0.00000 0.00000 0.00133 144 4XZ 0.00000 0.00000 0.00000 0.00125 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00089 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00006 -0.00001 0.00005 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 146 147 148 149 150 146 15 H 1S 0.20920 147 2S 0.09453 0.12085 148 16 H 1S -0.00039 -0.00467 0.21008 149 2S -0.00565 -0.01057 0.10189 0.13046 150 17 H 1S -0.00039 -0.00467 -0.00035 -0.00601 0.21008 151 2S -0.00565 -0.01057 -0.00601 -0.01678 0.10189 151 151 2S 0.13046 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.67837 3 2PX 0.70617 4 2PY 0.72916 5 2PZ 0.71341 6 3S 0.64984 7 3PX 0.32028 8 3PY 0.36979 9 3PZ 0.35678 10 4XX -0.00169 11 4YY 0.00724 12 4ZZ 0.00556 13 4XY 0.00482 14 4XZ 0.00796 15 4YZ 0.00350 16 2 C 1S 1.99220 17 2S 0.73089 18 2PX 0.74186 19 2PY 0.74222 20 2PZ 0.46589 21 3S 0.40851 22 3PX 0.06040 23 3PY 0.11613 24 3PZ 0.29025 25 4XX 0.01373 26 4YY 0.01193 27 4ZZ -0.02671 28 4XY 0.02409 29 4XZ 0.01118 30 4YZ 0.00956 31 3 C 1S 1.99193 32 2S 0.71182 33 2PX 0.76685 34 2PY 0.73963 35 2PZ 0.58360 36 3S 0.49335 37 3PX 0.07087 38 3PY 0.14447 39 3PZ 0.41606 40 4XX 0.00155 41 4YY 0.00487 42 4ZZ -0.02292 43 4XY 0.01232 44 4XZ 0.00596 45 4YZ 0.00344 46 4 C 1S 1.99192 47 2S 0.71157 48 2PX 0.75342 49 2PY 0.76597 50 2PZ 0.55387 51 3S 0.52988 52 3PX 0.23807 53 3PY 0.20073 54 3PZ 0.42682 55 4XX 0.01241 56 4YY 0.00161 57 4ZZ -0.02455 58 4XY 0.01232 59 4XZ 0.00228 60 4YZ 0.00598 61 5 C 1S 1.99189 62 2S 0.71068 63 2PX 0.75633 64 2PY 0.75641 65 2PZ 0.56572 66 3S 0.51744 67 3PX 0.19481 68 3PY 0.20196 69 3PZ 0.42757 70 4XX 0.00655 71 4YY 0.00475 72 4ZZ -0.02432 73 4XY 0.01463 74 4XZ 0.00365 75 4YZ 0.00412 76 6 C 1S 1.99190 77 2S 0.71426 78 2PX 0.76427 79 2PY 0.75513 80 2PZ 0.54920 81 3S 0.51750 82 3PX 0.17582 83 3PY 0.22693 84 3PZ 0.41547 85 4XX 0.00067 86 4YY 0.01385 87 4ZZ -0.02433 88 4XY 0.01121 89 4XZ 0.00601 90 4YZ 0.00213 91 7 C 1S 1.99189 92 2S 0.71068 93 2PX 0.75325 94 2PY 0.76226 95 2PZ 0.56260 96 3S 0.52002 97 3PX 0.21844 98 3PY 0.17538 99 3PZ 0.42684 100 4XX 0.01230 101 4YY 0.00134 102 4ZZ -0.02435 103 4XY 0.01248 104 4XZ 0.00241 105 4YZ 0.00529 106 8 C 1S 1.99193 107 2S 0.71403 108 2PX 0.76174 109 2PY 0.77135 110 2PZ 0.54023 111 3S 0.53726 112 3PX 0.25251 113 3PY 0.18066 114 3PZ 0.39900 115 4XX 0.00584 116 4YY 0.00562 117 4ZZ -0.02430 118 4XY 0.01447 119 4XZ 0.00370 120 4YZ 0.00448 121 9 H 1S 0.52648 122 2S 0.30842 123 10 H 1S 0.53250 124 2S 0.32897 125 11 H 1S 0.53287 126 2S 0.32935 127 12 H 1S 0.53278 128 2S 0.33128 129 13 H 1S 0.53422 130 2S 0.33095 131 14 O 1S 1.99245 132 2S 0.90902 133 2PX 1.01590 134 2PY 1.05380 135 2PZ 0.79481 136 3S 1.04201 137 3PX 0.52640 138 3PY 0.59008 139 3PZ 0.53323 140 4XX -0.00676 141 4YY -0.00926 142 4ZZ -0.00837 143 4XY 0.00847 144 4XZ 0.00620 145 4YZ 0.00438 146 15 H 1S 0.52132 147 2S 0.29683 148 16 H 1S 0.52090 149 2S 0.30847 150 17 H 1S 0.52090 151 2S 0.30847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.391032 0.314179 -0.123507 -0.010112 -0.000154 -0.000013 2 C 0.314179 4.557074 0.275383 -0.041450 0.004456 0.000089 3 C -0.123507 0.275383 5.003744 0.503040 -0.012588 -0.035635 4 C -0.010112 -0.041450 0.503040 5.037984 0.520424 -0.034956 5 C -0.000154 0.004456 -0.012588 0.520424 4.863848 0.548280 6 C -0.000013 0.000089 -0.035635 -0.034956 0.548280 4.854458 7 C -0.000112 0.006905 -0.021892 -0.040493 -0.027156 0.534596 8 C 0.010621 -0.028768 0.488332 -0.081599 -0.041270 -0.029791 9 H 0.000774 -0.010136 -0.043576 0.006039 0.000291 0.004262 10 H 0.000002 -0.000135 0.003417 0.000786 0.004549 -0.043424 11 H 0.000000 0.000008 0.000670 0.004784 -0.042372 0.359887 12 H 0.000009 -0.000108 0.003435 -0.039554 0.359403 -0.042431 13 H 0.008202 -0.012383 -0.038730 0.352223 -0.045625 0.004740 14 O -0.092764 0.581535 -0.088412 0.004336 -0.000064 -0.000017 15 H 0.349413 -0.019631 0.005257 0.000149 0.000001 0.000000 16 H 0.347772 -0.017445 0.002438 0.000346 0.000085 0.000002 17 H 0.347772 -0.017445 0.002438 0.000346 0.000085 0.000002 7 8 9 10 11 12 1 C -0.000112 0.010621 0.000774 0.000002 0.000000 0.000009 2 C 0.006905 -0.028768 -0.010136 -0.000135 0.000008 -0.000108 3 C -0.021892 0.488332 -0.043576 0.003417 0.000670 0.003435 4 C -0.040493 -0.081599 0.006039 0.000786 0.004784 -0.039554 5 C -0.027156 -0.041270 0.000291 0.004549 -0.042372 0.359403 6 C 0.534596 -0.029791 0.004262 -0.043424 0.359887 -0.042431 7 C 4.909156 0.488254 -0.042949 0.360976 -0.042444 0.004545 8 C 0.488254 5.028632 0.354426 -0.039940 0.004346 0.000732 9 H -0.042949 0.354426 0.553086 -0.004601 -0.000154 0.000017 10 H 0.360976 -0.039940 -0.004601 0.585351 -0.005361 -0.000174 11 H -0.042444 0.004346 -0.000154 -0.005361 0.588449 -0.005424 12 H 0.004545 0.000732 0.000017 -0.000174 -0.005424 0.589020 13 H 0.000310 0.005855 -0.000158 0.000017 -0.000177 -0.005398 14 O 0.001138 -0.000506 0.017644 0.000003 0.000000 0.000000 15 H 0.000002 -0.000136 -0.000018 0.000000 0.000000 0.000000 16 H -0.000005 -0.000338 -0.000022 0.000000 0.000000 -0.000005 17 H -0.000005 -0.000338 -0.000022 0.000000 0.000000 -0.000005 13 14 15 16 17 1 C 0.008202 -0.092764 0.349413 0.347772 0.347772 2 C -0.012383 0.581535 -0.019631 -0.017445 -0.017445 3 C -0.038730 -0.088412 0.005257 0.002438 0.002438 4 C 0.352223 0.004336 0.000149 0.000346 0.000346 5 C -0.045625 -0.000064 0.000001 0.000085 0.000085 6 C 0.004740 -0.000017 0.000000 0.000002 0.000002 7 C 0.000310 0.001138 0.000002 -0.000005 -0.000005 8 C 0.005855 -0.000506 -0.000136 -0.000338 -0.000338 9 H -0.000158 0.017644 -0.000018 -0.000022 -0.000022 10 H 0.000017 0.000003 0.000000 0.000000 0.000000 11 H -0.000177 0.000000 0.000000 0.000000 0.000000 12 H -0.005398 0.000000 0.000000 -0.000005 -0.000005 13 H 0.593934 0.000050 -0.000087 0.001202 0.001202 14 O 0.000050 8.019916 0.006642 0.001430 0.001430 15 H -0.000087 0.006642 0.519112 -0.021278 -0.021278 16 H 0.001202 0.001430 -0.021278 0.544326 -0.029143 17 H 0.001202 0.001430 -0.021278 -0.029143 0.544326 Mulliken charges: 1 1 C -0.543114 2 C 0.407871 3 C 0.076188 4 C -0.182293 5 C -0.132194 6 C -0.120050 7 C -0.130826 8 C -0.158513 9 H 0.165096 10 H 0.138535 11 H 0.137787 12 H 0.135938 13 H 0.134823 14 O -0.452363 15 H 0.181851 16 H 0.170632 17 H 0.170632 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019999 2 C 0.407871 3 C 0.076188 4 C -0.047470 5 C 0.003744 6 C 0.017737 7 C 0.007708 8 C 0.006583 14 O -0.452363 Electronic spatial extent (au): = 1237.4908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8025 Y= -2.3944 Z= 0.0000 Tot= 2.9970 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1177 YY= -53.2811 ZZ= -54.1007 XY= 5.3115 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3821 YY= -1.7813 ZZ= -2.6008 XY= 5.3115 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.1148 YYY= -22.9153 ZZZ= 0.0000 XYY= 10.3068 XXY= -2.1043 XXZ= 0.0000 XZZ= 0.9974 YZZ= 8.8483 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -451.5072 YYYY= -1075.5966 ZZZZ= -60.0762 XXXY= -89.8895 XXXZ= 0.0000 YYYX= -58.2960 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -251.1067 XXZZ= -92.3616 YYZZ= -200.7704 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -32.4018 N-N= 4.004448508956D+02 E-N=-1.694894997837D+03 KE= 3.812135889160D+02 Symmetry A' KE= 3.691729714676D+02 Symmetry A" KE= 1.204061744842D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.133967 29.026412 2 O -10.275364 15.886215 3 O -10.204583 15.878869 4 O -10.203615 15.879078 5 O -10.201385 15.880577 6 O -10.200666 15.882248 7 O -10.198582 15.879329 8 O -10.196651 15.882452 9 O -10.189361 15.880818 10 O -1.033311 2.631936 11 O -0.862433 1.507381 12 O -0.773265 1.591899 13 O -0.753897 1.606797 14 O -0.730658 1.494229 15 O -0.630259 1.554230 16 O -0.610658 1.469356 17 O -0.553369 1.348017 18 O -0.512666 1.352622 19 O -0.466731 1.407103 20 O -0.458653 1.628589 21 O -0.449295 1.222260 22 O -0.442417 1.047068 23 O -0.429403 1.222983 24 O -0.412264 1.934126 25 O -0.392513 1.254669 26 O -0.379162 1.047297 27 O -0.360763 1.530169 28 O -0.350723 1.528726 29 O -0.348729 1.448509 30 O -0.261101 1.160103 31 O -0.257513 1.237114 32 O -0.247045 2.305615 33 V -0.054188 1.621435 34 V -0.008585 1.356310 35 V 0.040773 1.656981 36 V 0.085298 0.977394 37 V 0.112001 0.985037 38 V 0.142185 1.019737 39 V 0.153224 1.008020 40 V 0.158389 1.409831 41 V 0.160289 1.119559 42 V 0.178674 1.381000 43 V 0.184802 1.157412 44 V 0.193550 1.259830 45 V 0.221777 1.889572 46 V 0.267672 1.878122 47 V 0.289573 1.605888 48 V 0.300299 1.589452 49 V 0.318428 1.693677 50 V 0.349073 1.545536 51 V 0.367070 2.118705 52 V 0.478783 1.822202 53 V 0.508922 1.977721 54 V 0.520241 2.065849 55 V 0.531047 2.544179 56 V 0.539648 1.925677 57 V 0.554505 1.963888 58 V 0.565294 2.248864 59 V 0.583853 2.152911 60 V 0.583894 1.974183 61 V 0.598436 2.248435 62 V 0.599646 1.997243 63 V 0.607834 2.075128 64 V 0.614059 2.102899 65 V 0.646682 2.166317 66 V 0.666304 2.197044 67 V 0.672253 2.335980 68 V 0.697237 3.267703 69 V 0.728283 2.150564 70 V 0.744799 2.271794 71 V 0.770050 2.263696 72 V 0.819054 2.792820 73 V 0.822752 2.716227 74 V 0.828141 2.711250 75 V 0.843791 2.583756 76 V 0.859524 2.603876 77 V 0.870139 2.576208 78 V 0.895511 2.511224 79 V 0.906583 2.450206 80 V 0.929455 2.588931 81 V 0.939529 2.644055 82 V 0.961362 2.518816 83 V 0.985790 2.478507 84 V 1.027162 3.377937 85 V 1.028115 2.495045 86 V 1.058955 2.419810 87 V 1.085765 2.162218 88 V 1.130930 2.502803 89 V 1.158772 2.422185 90 V 1.182066 2.549373 91 V 1.245309 2.394890 92 V 1.282976 2.734532 93 V 1.311798 2.753700 94 V 1.323008 2.460106 95 V 1.422764 2.596160 96 V 1.424142 2.593643 97 V 1.426732 2.538236 98 V 1.447469 2.597924 99 V 1.459844 2.673467 100 V 1.479111 2.676023 101 V 1.483220 2.673845 102 V 1.502714 2.691312 103 V 1.668405 2.899689 104 V 1.683765 3.046551 105 V 1.758494 2.826408 106 V 1.763928 3.112827 107 V 1.800332 3.206513 108 V 1.830181 3.262080 109 V 1.860222 3.041996 110 V 1.885856 3.127498 111 V 1.903699 3.340005 112 V 1.935661 3.206043 113 V 1.972147 3.441529 114 V 1.992160 3.382627 115 V 2.027767 3.238144 116 V 2.047809 3.630246 117 V 2.061551 3.550314 118 V 2.136677 3.334682 119 V 2.138266 3.567202 120 V 2.148661 3.552475 121 V 2.177575 3.444556 122 V 2.240856 3.579171 123 V 2.268839 3.548343 124 V 2.276337 3.784102 125 V 2.285431 3.543951 126 V 2.300199 3.559113 127 V 2.388967 3.968829 128 V 2.432740 3.717890 129 V 2.508169 4.280783 130 V 2.587237 4.066335 131 V 2.588023 3.834235 132 V 2.598159 4.240219 133 V 2.647316 4.307714 134 V 2.666389 3.944926 135 V 2.743630 4.539688 136 V 2.745386 4.543296 137 V 2.769295 4.383807 138 V 2.864490 4.636950 139 V 2.974153 5.041804 140 V 2.979202 4.668136 141 V 3.147185 5.003281 142 V 3.412591 5.257709 143 V 3.964836 10.245250 144 V 4.075649 10.217187 145 V 4.103130 10.225017 146 V 4.126094 10.287751 147 V 4.221005 10.437034 148 V 4.310731 10.215814 149 V 4.336934 10.326917 150 V 4.493920 10.533680 151 V 4.706829 10.438682 Total kinetic energy from orbitals= 3.812135889160D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286691/Gau-23728.EIn" output file "/scratch/webmo-13362/286691/Gau-23728.EOu" message file "/scratch/webmo-13362/286691/Gau-23728.EMs" fchk file "/scratch/webmo-13362/286691/Gau-23728.EFC" mat. el file "/scratch/webmo-13362/286691/Gau-23728.EUF" Writing Wrt12E file "/scratch/webmo-13362/286691/Gau-23728.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 11476 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C8H8O acetophenone NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.18933 2 C 1 s Val( 2s) 1.13722 -0.20833 3 C 1 s Ryd( 3s) 0.00030 1.34462 4 C 1 s Ryd( 4s) 0.00002 4.20294 5 C 1 px Val( 2p) 1.13041 -0.08047 6 C 1 px Ryd( 3p) 0.00114 0.53216 7 C 1 py Val( 2p) 1.25455 -0.09786 8 C 1 py Ryd( 3p) 0.00212 0.74961 9 C 1 pz Val( 2p) 1.24286 -0.10066 10 C 1 pz Ryd( 3p) 0.00011 0.63069 11 C 1 dxy Ryd( 3d) 0.00067 2.03334 12 C 1 dxz Ryd( 3d) 0.00089 2.04404 13 C 1 dyz Ryd( 3d) 0.00065 1.86231 14 C 1 dx2y2 Ryd( 3d) 0.00103 2.20844 15 C 1 dz2 Ryd( 3d) 0.00092 2.10165 16 C 2 s Cor( 1s) 2.00000 -10.27533 17 C 2 s Val( 2s) 0.85122 -0.10158 18 C 2 s Ryd( 3s) 0.00432 1.26377 19 C 2 s Ryd( 4s) 0.00021 3.73529 20 C 2 px Val( 2p) 0.88245 0.01810 21 C 2 px Ryd( 3p) 0.01274 0.96370 22 C 2 py Val( 2p) 0.91623 0.01834 23 C 2 py Ryd( 3p) 0.00941 0.75466 24 C 2 pz Val( 2p) 0.74518 -0.10964 25 C 2 pz Ryd( 3p) 0.00136 0.62402 26 C 2 dxy Ryd( 3d) 0.00158 2.45529 27 C 2 dxz Ryd( 3d) 0.00127 2.01108 28 C 2 dyz Ryd( 3d) 0.00106 1.97085 29 C 2 dx2y2 Ryd( 3d) 0.00336 2.47908 30 C 2 dz2 Ryd( 3d) 0.00035 2.27406 31 C 3 s Cor( 1s) 2.00000 -10.20136 32 C 3 s Val( 2s) 0.91611 -0.07520 33 C 3 s Ryd( 3s) 0.00102 1.06362 34 C 3 s Ryd( 4s) 0.00007 4.24716 35 C 3 px Val( 2p) 1.09763 -0.01466 36 C 3 px Ryd( 3p) 0.00511 1.10068 37 C 3 py Val( 2p) 1.09144 -0.03019 38 C 3 py Ryd( 3p) 0.00474 1.23846 39 C 3 pz Val( 2p) 1.03603 -0.10797 40 C 3 pz Ryd( 3p) 0.00049 0.69977 41 C 3 dxy Ryd( 3d) 0.00080 2.48001 42 C 3 dxz Ryd( 3d) 0.00055 1.93069 43 C 3 dyz Ryd( 3d) 0.00032 1.89428 44 C 3 dx2y2 Ryd( 3d) 0.00084 2.44753 45 C 3 dz2 Ryd( 3d) 0.00050 2.30443 46 C 4 s Cor( 1s) 2.00000 -10.20451 47 C 4 s Val( 2s) 0.95888 -0.09478 48 C 4 s Ryd( 3s) 0.00045 1.30998 49 C 4 s Ryd( 4s) 0.00006 3.96889 50 C 4 px Val( 2p) 1.18107 -0.04569 51 C 4 px Ryd( 3p) 0.00464 1.08758 52 C 4 py Val( 2p) 1.07771 -0.01130 53 C 4 py Ryd( 3p) 0.00295 0.83188 54 C 4 pz Val( 2p) 0.97670 -0.11336 55 C 4 pz Ryd( 3p) 0.00050 0.62068 56 C 4 dxy Ryd( 3d) 0.00092 2.37461 57 C 4 dxz Ryd( 3d) 0.00032 1.81064 58 C 4 dyz Ryd( 3d) 0.00054 1.91718 59 C 4 dx2y2 Ryd( 3d) 0.00094 2.39893 60 C 4 dz2 Ryd( 3d) 0.00073 2.25432 61 C 5 s Cor( 1s) 2.00000 -10.20068 62 C 5 s Val( 2s) 0.96756 -0.10121 63 C 5 s Ryd( 3s) 0.00057 1.25815 64 C 5 s Ryd( 4s) 0.00005 3.99887 65 C 5 px Val( 2p) 1.13914 -0.03101 66 C 5 px Ryd( 3p) 0.00491 0.93790 67 C 5 py Val( 2p) 1.11653 -0.02238 68 C 5 py Ryd( 3p) 0.00456 0.87334 69 C 5 pz Val( 2p) 1.00110 -0.11071 70 C 5 pz Ryd( 3p) 0.00063 0.61436 71 C 5 dxy Ryd( 3d) 0.00105 2.34690 72 C 5 dxz Ryd( 3d) 0.00041 1.85340 73 C 5 dyz Ryd( 3d) 0.00043 1.87423 74 C 5 dx2y2 Ryd( 3d) 0.00081 2.37795 75 C 5 dz2 Ryd( 3d) 0.00073 2.24028 76 C 6 s Cor( 1s) 2.00000 -10.20355 77 C 6 s Val( 2s) 0.97295 -0.10511 78 C 6 s Ryd( 3s) 0.00045 1.25933 79 C 6 s Ryd( 4s) 0.00005 3.99047 80 C 6 px Val( 2p) 1.06405 -0.00499 81 C 6 px Ryd( 3p) 0.00391 0.70422 82 C 6 py Val( 2p) 1.19233 -0.04866 83 C 6 py Ryd( 3p) 0.00502 1.10047 84 C 6 pz Val( 2p) 0.97020 -0.11036 85 C 6 pz Ryd( 3p) 0.00058 0.61478 86 C 6 dxy Ryd( 3d) 0.00083 2.36845 87 C 6 dxz Ryd( 3d) 0.00054 1.92901 88 C 6 dyz Ryd( 3d) 0.00035 1.79152 89 C 6 dx2y2 Ryd( 3d) 0.00105 2.34727 90 C 6 dz2 Ryd( 3d) 0.00074 2.22895 91 C 7 s Cor( 1s) 2.00000 -10.19853 92 C 7 s Val( 2s) 0.96938 -0.09897 93 C 7 s Ryd( 3s) 0.00051 1.28487 94 C 7 s Ryd( 4s) 0.00006 3.97804 95 C 7 px Val( 2p) 1.18384 -0.04344 96 C 7 px Ryd( 3p) 0.00495 1.08354 97 C 7 py Val( 2p) 1.07422 -0.00443 98 C 7 py Ryd( 3p) 0.00416 0.73542 99 C 7 pz Val( 2p) 0.99609 -0.10831 100 C 7 pz Ryd( 3p) 0.00055 0.61723 101 C 7 dxy Ryd( 3d) 0.00092 2.36817 102 C 7 dxz Ryd( 3d) 0.00037 1.80547 103 C 7 dyz Ryd( 3d) 0.00049 1.92801 104 C 7 dx2y2 Ryd( 3d) 0.00096 2.36466 105 C 7 dz2 Ryd( 3d) 0.00073 2.24463 106 C 8 s Cor( 1s) 2.00000 -10.19668 107 C 8 s Val( 2s) 0.96420 -0.08754 108 C 8 s Ryd( 3s) 0.00061 1.20357 109 C 8 s Ryd( 4s) 0.00006 4.08830 110 C 8 px Val( 2p) 1.13732 -0.02272 111 C 8 px Ryd( 3p) 0.00475 0.92341 112 C 8 py Val( 2p) 1.12609 -0.01665 113 C 8 py Ryd( 3p) 0.00528 0.98659 114 C 8 pz Val( 2p) 0.93994 -0.10328 115 C 8 pz Ryd( 3p) 0.00040 0.62457 116 C 8 dxy Ryd( 3d) 0.00103 2.37367 117 C 8 dxz Ryd( 3d) 0.00038 1.86442 118 C 8 dyz Ryd( 3d) 0.00048 1.87537 119 C 8 dx2y2 Ryd( 3d) 0.00082 2.40416 120 C 8 dz2 Ryd( 3d) 0.00072 2.25526 121 H 9 s Val( 1s) 0.73811 0.12514 122 H 9 s Ryd( 2s) 0.00195 0.61058 123 H 10 s Val( 1s) 0.75686 0.10520 124 H 10 s Ryd( 2s) 0.00081 0.57150 125 H 11 s Val( 1s) 0.75846 0.10080 126 H 11 s Ryd( 2s) 0.00079 0.56815 127 H 12 s Val( 1s) 0.75800 0.10104 128 H 12 s Ryd( 2s) 0.00081 0.56793 129 H 13 s Val( 1s) 0.76093 0.09570 130 H 13 s Ryd( 2s) 0.00091 0.63348 131 O 14 s Cor( 1s) 2.00000 -19.13387 132 O 14 s Val( 2s) 1.69926 -0.65865 133 O 14 s Ryd( 3s) 0.00041 1.91815 134 O 14 s Ryd( 4s) 0.00004 3.61905 135 O 14 px Val( 2p) 1.71365 -0.26339 136 O 14 px Ryd( 3p) 0.00132 1.23688 137 O 14 py Val( 2p) 1.76768 -0.25933 138 O 14 py Ryd( 3p) 0.00166 1.23547 139 O 14 pz Val( 2p) 1.35045 -0.23360 140 O 14 pz Ryd( 3p) 0.00044 1.02593 141 O 14 dxy Ryd( 3d) 0.00385 2.43698 142 O 14 dxz Ryd( 3d) 0.00221 1.93252 143 O 14 dyz Ryd( 3d) 0.00154 1.89953 144 O 14 dx2y2 Ryd( 3d) 0.00334 2.17265 145 O 14 dz2 Ryd( 3d) 0.00116 2.07800 146 H 15 s Val( 1s) 0.73670 0.11068 147 H 15 s Ryd( 2s) 0.00160 0.64922 148 H 16 s Val( 1s) 0.74952 0.08117 149 H 16 s Ryd( 2s) 0.00077 0.67262 150 H 17 s Val( 1s) 0.74952 0.08117 151 H 17 s Ryd( 2s) 0.00077 0.67262 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.77288 1.99999 4.76504 0.00784 6.77288 C 2 0.56926 2.00000 3.39508 0.03567 5.43074 C 3 -0.15564 2.00000 4.14121 0.01444 6.15564 C 4 -0.20640 2.00000 4.19436 0.01205 6.20640 C 5 -0.23848 2.00000 4.22433 0.01416 6.23848 C 6 -0.21304 2.00000 4.19954 0.01351 6.21304 C 7 -0.23723 2.00000 4.22353 0.01370 6.23723 C 8 -0.18208 2.00000 4.16755 0.01453 6.18208 H 9 0.25995 0.00000 0.73811 0.00195 0.74005 H 10 0.24233 0.00000 0.75686 0.00081 0.75767 H 11 0.24076 0.00000 0.75846 0.00079 0.75924 H 12 0.24119 0.00000 0.75800 0.00081 0.75881 H 13 0.23816 0.00000 0.76093 0.00091 0.76184 O 14 -0.54701 2.00000 6.53104 0.01597 8.54701 H 15 0.26170 0.00000 0.73670 0.00160 0.73830 H 16 0.24971 0.00000 0.74952 0.00077 0.75029 H 17 0.24971 0.00000 0.74952 0.00077 0.75029 ==================================================================== * Total * 0.00000 17.99997 45.84977 0.15027 64.00000 Natural Population --------------------------------------------------------- Core 17.99997 ( 99.9998% of 18) Valence 45.84977 ( 99.6734% of 46) Natural Minimal Basis 63.84973 ( 99.7652% of 64) Natural Rydberg Basis 0.15027 ( 0.2348% of 64) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.14)2p( 3.63) C 2 [core]2s( 0.85)2p( 2.54)3p( 0.02)3d( 0.01) C 3 [core]2s( 0.92)2p( 3.23)3p( 0.01) C 4 [core]2s( 0.96)2p( 3.24)3p( 0.01) C 5 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 6 [core]2s( 0.97)2p( 3.23)3p( 0.01) C 7 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 8 [core]2s( 0.96)2p( 3.20)3p( 0.01) H 9 1s( 0.74) H 10 1s( 0.76) H 11 1s( 0.76) H 12 1s( 0.76) H 13 1s( 0.76) O 14 [core]2s( 1.70)2p( 4.83)3d( 0.01) H 15 1s( 0.74) H 16 1s( 0.75) H 17 1s( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 58.72406 5.27594 9 16 0 7 6 7 2 2 1.89 60.57875 3.42125 9 18 0 5 3 4 3 2 1.66 61.23739 2.76261 9 19 0 4 2 4 4 2 1.65 61.89177 2.10823 9 20 0 3 1 4 5 2 1.64 62.48816 1.51184 9 21 0 2 0 4 6 2 1.63 62.48816 1.51184 9 21 0 2 0 4 7 2 1.61 62.48816 1.51184 9 21 0 2 0 4 8 2 1.64 62.48816 1.51184 9 21 0 2 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 17.99997 (100.000% of 18) Valence Lewis 44.48819 ( 96.713% of 46) ================== ============================= Total Lewis 62.48816 ( 97.638% of 64) ----------------------------------------------------- Valence non-Lewis 1.41485 ( 2.211% of 64) Rydberg non-Lewis 0.09699 ( 0.152% of 64) ================== ============================= Total non-Lewis 1.51184 ( 2.362% of 64) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) O 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.97830) LP ( 1) O 14 s( 57.64%)p 0.73( 42.32%)d 0.00( 0.05%) 0.0000 0.7591 0.0067 -0.0003 -0.4880 0.0004 0.4302 0.0007 0.0000 0.0000 0.0180 0.0000 0.0000 -0.0022 0.0128 11. (1.89046) LP ( 2) O 14 s( 0.02%)p99.99( 99.81%)d 9.12( 0.17%) 0.0000 0.0130 0.0045 0.0003 -0.6492 -0.0076 -0.7593 -0.0095 0.0000 0.0000 -0.0056 0.0000 0.0000 -0.0411 -0.0002 12. (1.99115) BD ( 1) C 1- C 2 ( 51.35%) 0.7166* C 1 s( 27.17%)p 2.68( 72.76%)d 0.00( 0.07%) 0.0000 0.5212 -0.0041 -0.0024 -0.7949 -0.0077 -0.3093 0.0084 0.0000 0.0000 0.0169 0.0000 0.0000 0.0159 -0.0117 ( 48.65%) 0.6975* C 2 s( 34.31%)p 1.91( 65.64%)d 0.00( 0.06%) 0.0000 0.5855 0.0152 0.0001 0.7520 -0.0167 0.3005 0.0158 0.0000 0.0000 0.0126 0.0000 0.0000 0.0178 -0.0091 13. (1.98927) BD ( 1) C 1- H 15 ( 63.11%) 0.7944* C 1 s( 25.00%)p 3.00( 74.93%)d 0.00( 0.07%) 0.0000 0.5000 -0.0014 0.0006 -0.0094 0.0116 0.8654 -0.0069 0.0000 0.0000 -0.0033 0.0000 0.0000 -0.0230 -0.0144 ( 36.89%) 0.6074* H 15 s(100.00%) 1.0000 0.0013 14. (1.97580) BD ( 1) C 1- H 16 ( 62.26%) 0.7890* C 1 s( 23.90%)p 3.18( 76.02%)d 0.00( 0.08%) 0.0000 0.4889 0.0013 0.0008 0.4283 0.0107 -0.2775 0.0139 0.7067 0.0015 -0.0085 0.0172 -0.0161 0.0028 0.0141 ( 37.74%) 0.6143* H 16 s(100.00%) 1.0000 0.0007 15. (1.97580) BD ( 1) C 1- H 17 ( 62.26%) 0.7890* C 1 s( 23.90%)p 3.18( 76.02%)d 0.00( 0.08%) 0.0000 0.4889 0.0013 0.0008 0.4283 0.0107 -0.2775 0.0139 -0.7067 -0.0015 -0.0085 -0.0172 0.0161 0.0028 0.0141 ( 37.74%) 0.6143* H 17 s(100.00%) 1.0000 0.0007 16. (1.98175) BD ( 1) C 2- C 3 ( 47.54%) 0.6895* C 2 s( 34.80%)p 1.87( 65.14%)d 0.00( 0.06%) 0.0000 0.5897 0.0146 -0.0025 -0.1420 -0.0030 -0.7945 0.0105 0.0000 0.0000 0.0056 0.0000 0.0000 -0.0220 -0.0097 ( 52.46%) 0.7243* C 3 s( 30.82%)p 2.24( 69.13%)d 0.00( 0.05%) 0.0000 0.5551 0.0068 0.0019 0.1487 -0.0058 0.8179 -0.0142 0.0000 0.0000 0.0064 0.0000 0.0000 -0.0176 -0.0127 17. (1.99607) BD ( 1) C 2- O 14 ( 33.99%) 0.5830* C 2 s( 30.75%)p 2.25( 69.08%)d 0.01( 0.17%) 0.0000 0.5527 -0.0448 0.0052 -0.6409 -0.0483 0.5245 0.0506 0.0000 0.0000 -0.0362 0.0000 0.0000 0.0084 -0.0164 ( 66.01%) 0.8125* O 14 s( 42.32%)p 1.36( 57.37%)d 0.01( 0.31%) 0.0000 0.6505 -0.0121 0.0007 0.5811 -0.0094 -0.4858 0.0049 0.0000 0.0000 -0.0486 0.0000 0.0000 0.0082 -0.0252 18. (1.97248) BD ( 2) C 2- O 14 ( 33.51%) 0.5789* C 2 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 0.0000 0.0000 0.9985 -0.0285 0.0000 -0.0378 0.0287 0.0000 0.0000 ( 66.49%) 0.8154* O 14 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0123 0.0000 0.0405 -0.0340 0.0000 0.0000 19. (1.97752) BD ( 1) C 3- C 4 ( 50.79%) 0.7127* C 3 s( 34.89%)p 1.86( 65.06%)d 0.00( 0.05%) 0.0000 0.5906 -0.0087 -0.0012 0.6218 0.0145 -0.5136 0.0052 0.0000 0.0000 -0.0174 0.0000 0.0000 0.0030 -0.0138 ( 49.21%) 0.7015* C 4 s( 35.22%)p 1.84( 64.71%)d 0.00( 0.07%) 0.0000 0.5934 -0.0049 0.0027 -0.5840 0.0068 0.5529 0.0185 0.0000 0.0000 -0.0200 0.0000 0.0000 0.0031 -0.0160 20. (1.64241) BD ( 2) C 3- C 4 ( 52.32%) 0.7233* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0002 0.0000 0.0086 -0.0112 0.0000 0.0000 ( 47.68%) 0.6905* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0054 0.0000 -0.0195 0.0044 0.0000 0.0000 21. (1.97530) BD ( 1) C 3- C 8 ( 51.19%) 0.7155* C 3 s( 34.25%)p 1.92( 65.70%)d 0.00( 0.05%) 0.0000 0.5852 -0.0047 -0.0008 -0.7685 -0.0100 -0.2574 0.0090 0.0000 0.0000 0.0106 0.0000 0.0000 0.0133 -0.0139 ( 48.81%) 0.6987* C 8 s( 34.58%)p 1.89( 65.36%)d 0.00( 0.07%) 0.0000 0.5880 -0.0057 0.0028 0.7585 0.0008 0.2790 0.0201 0.0000 0.0000 0.0109 0.0000 0.0000 0.0172 -0.0163 22. (1.98078) BD ( 1) C 4- C 5 ( 50.31%) 0.7093* C 4 s( 35.79%)p 1.79( 64.15%)d 0.00( 0.06%) 0.0000 0.5982 -0.0106 -0.0005 -0.1385 0.0278 -0.7881 -0.0209 0.0000 0.0000 0.0093 0.0000 0.0000 -0.0170 -0.0155 ( 49.69%) 0.7049* C 5 s( 35.37%)p 1.83( 64.56%)d 0.00( 0.07%) 0.0000 0.5947 -0.0092 0.0005 0.1771 0.0354 0.7829 0.0100 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0192 -0.0160 23. (1.98242) BD ( 1) C 4- H 13 ( 62.02%) 0.7875* C 4 s( 28.91%)p 2.46( 71.01%)d 0.00( 0.08%) 0.0000 0.5375 0.0124 -0.0018 0.7989 -0.0093 0.2676 -0.0126 0.0000 0.0000 0.0135 0.0000 0.0000 0.0182 -0.0157 ( 37.98%) 0.6163* H 13 s(100.00%) 1.0000 0.0014 24. (1.98179) BD ( 1) C 5- C 6 ( 50.05%) 0.7075* C 5 s( 35.34%)p 1.83( 64.60%)d 0.00( 0.06%) 0.0000 0.5944 -0.0080 0.0009 -0.7522 -0.0054 -0.2807 -0.0361 0.0000 0.0000 0.0107 0.0000 0.0000 0.0167 -0.0156 ( 49.95%) 0.7067* C 6 s( 35.41%)p 1.82( 64.53%)d 0.00( 0.07%) 0.0000 0.5950 -0.0083 0.0007 0.7668 0.0259 0.2367 -0.0251 0.0000 0.0000 0.0134 0.0000 0.0000 0.0149 -0.0158 25. (1.65036) BD ( 2) C 5- C 6 ( 51.16%) 0.7153* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0137 0.0000 -0.0197 0.0055 0.0000 0.0000 ( 48.84%) 0.6988* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0128 0.0000 0.0139 0.0161 0.0000 0.0000 26. (1.98360) BD ( 1) C 5- H 12 ( 62.17%) 0.7885* C 5 s( 29.23%)p 2.42( 70.70%)d 0.00( 0.07%) 0.0000 0.5404 0.0138 -0.0012 0.6330 -0.0122 -0.5532 0.0100 0.0000 0.0000 -0.0222 0.0000 0.0000 0.0031 -0.0155 ( 37.83%) 0.6151* H 12 s(100.00%) 1.0000 0.0015 27. (1.98193) BD ( 1) C 6- C 7 ( 50.07%) 0.7076* C 6 s( 35.39%)p 1.82( 64.55%)d 0.00( 0.06%) 0.0000 0.5948 -0.0077 0.0008 -0.6188 -0.0333 0.5111 -0.0139 0.0000 0.0000 -0.0199 0.0000 0.0000 0.0010 -0.0158 ( 49.93%) 0.7066* C 7 s( 35.14%)p 1.84( 64.80%)d 0.00( 0.06%) 0.0000 0.5927 -0.0086 0.0005 0.5891 -0.0087 -0.5473 -0.0355 0.0000 0.0000 -0.0195 0.0000 0.0000 0.0043 -0.0157 28. (1.98384) BD ( 1) C 6- H 11 ( 62.14%) 0.7883* C 6 s( 29.13%)p 2.43( 70.79%)d 0.00( 0.08%) 0.0000 0.5396 0.0129 -0.0013 -0.1635 0.0027 -0.8252 0.0153 0.0000 0.0000 0.0086 0.0000 0.0000 -0.0210 -0.0156 ( 37.86%) 0.6153* H 11 s(100.00%) 1.0000 0.0015 29. (1.98121) BD ( 1) C 7- C 8 ( 49.95%) 0.7067* C 7 s( 35.55%)p 1.81( 64.38%)d 0.00( 0.07%) 0.0000 0.5962 -0.0080 0.0008 0.1350 -0.0285 0.7901 0.0216 0.0000 0.0000 0.0094 0.0000 0.0000 -0.0178 -0.0159 ( 50.05%) 0.7075* C 8 s( 35.82%)p 1.79( 64.12%)d 0.00( 0.06%) 0.0000 0.5984 -0.0122 0.0000 -0.1768 -0.0362 -0.7801 -0.0073 0.0000 0.0000 0.0055 0.0000 0.0000 -0.0193 -0.0154 30. (1.65103) BD ( 2) C 7- C 8 ( 52.06%) 0.7216* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0141 0.0000 0.0147 0.0147 0.0000 0.0000 ( 47.94%) 0.6924* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0055 0.0000 0.0074 -0.0212 0.0000 0.0000 31. (1.98351) BD ( 1) C 7- H 10 ( 62.23%) 0.7889* C 7 s( 29.24%)p 2.42( 70.69%)d 0.00( 0.07%) 0.0000 0.5406 0.0134 -0.0011 -0.7955 0.0143 -0.2716 0.0057 0.0000 0.0000 0.0137 0.0000 0.0000 0.0176 -0.0155 ( 37.77%) 0.6145* H 10 s(100.00%) 1.0000 0.0016 32. (1.98142) BD ( 1) C 8- H 9 ( 63.25%) 0.7953* C 8 s( 29.54%)p 2.38( 70.39%)d 0.00( 0.07%) 0.0000 0.5433 0.0138 -0.0022 -0.6261 0.0092 0.5582 -0.0129 0.0000 0.0000 -0.0219 0.0000 0.0000 0.0016 -0.0153 ( 36.75%) 0.6062* H 9 s(100.00%) 1.0000 0.0042 ---------------- non-Lewis ---------------------------------------------------- 33. (0.05234) BD*( 1) C 1- C 2 ( 48.65%) 0.6975* C 1 s( 27.17%)p 2.68( 72.76%)d 0.00( 0.07%) 0.0000 -0.5212 0.0041 0.0024 0.7949 0.0077 0.3093 -0.0084 0.0000 0.0000 -0.0169 0.0000 0.0000 -0.0159 0.0117 ( 51.35%) -0.7166* C 2 s( 34.31%)p 1.91( 65.64%)d 0.00( 0.06%) 0.0000 -0.5855 -0.0152 -0.0001 -0.7520 0.0167 -0.3005 -0.0158 0.0000 0.0000 -0.0126 0.0000 0.0000 -0.0178 0.0091 34. (0.00448) BD*( 1) C 1- H 15 ( 36.89%) 0.6074* C 1 s( 25.00%)p 3.00( 74.93%)d 0.00( 0.07%) 0.0000 -0.5000 0.0014 -0.0006 0.0094 -0.0116 -0.8654 0.0069 0.0000 0.0000 0.0033 0.0000 0.0000 0.0230 0.0144 ( 63.11%) -0.7944* H 15 s(100.00%) -1.0000 -0.0013 35. (0.00616) BD*( 1) C 1- H 16 ( 37.74%) 0.6143* C 1 s( 23.90%)p 3.18( 76.02%)d 0.00( 0.08%) 0.0000 -0.4889 -0.0013 -0.0008 -0.4283 -0.0107 0.2775 -0.0139 -0.7067 -0.0015 0.0085 -0.0172 0.0161 -0.0028 -0.0141 ( 62.26%) -0.7890* H 16 s(100.00%) -1.0000 -0.0007 36. (0.00616) BD*( 1) C 1- H 17 ( 37.74%) 0.6143* C 1 s( 23.90%)p 3.18( 76.02%)d 0.00( 0.08%) 0.0000 -0.4889 -0.0013 -0.0008 -0.4283 -0.0107 0.2775 -0.0139 0.7067 0.0015 0.0085 0.0172 -0.0161 -0.0028 -0.0141 ( 62.26%) -0.7890* H 17 s(100.00%) -1.0000 -0.0007 37. (0.06670) BD*( 1) C 2- C 3 ( 52.46%) 0.7243* C 2 s( 34.80%)p 1.87( 65.14%)d 0.00( 0.06%) 0.0000 0.5897 0.0146 -0.0025 -0.1420 -0.0030 -0.7945 0.0105 0.0000 0.0000 0.0056 0.0000 0.0000 -0.0220 -0.0097 ( 47.54%) -0.6895* C 3 s( 30.82%)p 2.24( 69.13%)d 0.00( 0.05%) 0.0000 0.5551 0.0068 0.0019 0.1487 -0.0058 0.8179 -0.0142 0.0000 0.0000 0.0064 0.0000 0.0000 -0.0176 -0.0127 38. (0.00952) BD*( 1) C 2- O 14 ( 66.01%) 0.8125* C 2 s( 30.75%)p 2.25( 69.08%)d 0.01( 0.17%) 0.0000 0.5527 -0.0448 0.0052 -0.6409 -0.0483 0.5245 0.0506 0.0000 0.0000 -0.0362 0.0000 0.0000 0.0084 -0.0164 ( 33.99%) -0.5830* O 14 s( 42.32%)p 1.36( 57.37%)d 0.01( 0.31%) 0.0000 0.6505 -0.0121 0.0007 0.5811 -0.0094 -0.4858 0.0049 0.0000 0.0000 -0.0486 0.0000 0.0000 0.0082 -0.0252 39. (0.12791) BD*( 2) C 2- O 14 ( 66.49%) 0.8154* C 2 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 0.0000 0.0000 0.9985 -0.0285 0.0000 -0.0378 0.0287 0.0000 0.0000 ( 33.51%) -0.5789* O 14 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0123 0.0000 0.0405 -0.0340 0.0000 0.0000 40. (0.02142) BD*( 1) C 3- C 4 ( 49.21%) 0.7015* C 3 s( 34.89%)p 1.86( 65.06%)d 0.00( 0.05%) 0.0000 -0.5906 0.0087 0.0012 -0.6218 -0.0145 0.5136 -0.0052 0.0000 0.0000 0.0174 0.0000 0.0000 -0.0030 0.0138 ( 50.79%) -0.7127* C 4 s( 35.22%)p 1.84( 64.71%)d 0.00( 0.07%) 0.0000 -0.5934 0.0049 -0.0027 0.5840 -0.0068 -0.5529 -0.0185 0.0000 0.0000 0.0200 0.0000 0.0000 -0.0031 0.0160 41. (0.37049) BD*( 2) C 3- C 4 ( 47.68%) 0.6905* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9999 0.0002 0.0000 -0.0086 0.0112 0.0000 0.0000 ( 52.32%) -0.7233* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0054 0.0000 0.0195 -0.0044 0.0000 0.0000 42. (0.02025) BD*( 1) C 3- C 8 ( 48.81%) 0.6987* C 3 s( 34.25%)p 1.92( 65.70%)d 0.00( 0.05%) 0.0000 -0.5852 0.0047 0.0008 0.7685 0.0100 0.2574 -0.0090 0.0000 0.0000 -0.0106 0.0000 0.0000 -0.0133 0.0139 ( 51.19%) -0.7155* C 8 s( 34.58%)p 1.89( 65.36%)d 0.00( 0.07%) 0.0000 -0.5880 0.0057 -0.0028 -0.7585 -0.0008 -0.2790 -0.0201 0.0000 0.0000 -0.0109 0.0000 0.0000 -0.0172 0.0163 43. (0.01399) BD*( 1) C 4- C 5 ( 49.69%) 0.7049* C 4 s( 35.79%)p 1.79( 64.15%)d 0.00( 0.06%) 0.0000 -0.5982 0.0106 0.0005 0.1385 -0.0278 0.7881 0.0209 0.0000 0.0000 -0.0093 0.0000 0.0000 0.0170 0.0155 ( 50.31%) -0.7093* C 5 s( 35.37%)p 1.83( 64.56%)d 0.00( 0.07%) 0.0000 -0.5947 0.0092 -0.0005 -0.1771 -0.0354 -0.7829 -0.0100 0.0000 0.0000 -0.0059 0.0000 0.0000 0.0192 0.0160 44. (0.01281) BD*( 1) C 4- H 13 ( 37.98%) 0.6163* C 4 s( 28.91%)p 2.46( 71.01%)d 0.00( 0.08%) 0.0000 -0.5375 -0.0124 0.0018 -0.7989 0.0093 -0.2676 0.0126 0.0000 0.0000 -0.0135 0.0000 0.0000 -0.0182 0.0157 ( 62.02%) -0.7875* H 13 s(100.00%) -1.0000 -0.0014 45. (0.01455) BD*( 1) C 5- C 6 ( 49.95%) 0.7067* C 5 s( 35.34%)p 1.83( 64.60%)d 0.00( 0.06%) 0.0000 -0.5944 0.0080 -0.0009 0.7522 0.0054 0.2807 0.0361 0.0000 0.0000 -0.0107 0.0000 0.0000 -0.0167 0.0156 ( 50.05%) -0.7075* C 6 s( 35.41%)p 1.82( 64.53%)d 0.00( 0.07%) 0.0000 -0.5950 0.0083 -0.0007 -0.7668 -0.0259 -0.2367 0.0251 0.0000 0.0000 -0.0134 0.0000 0.0000 -0.0149 0.0158 46. (0.32183) BD*( 2) C 5- C 6 ( 48.84%) 0.6988* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0137 0.0000 0.0197 -0.0055 0.0000 0.0000 ( 51.16%) -0.7153* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0128 0.0000 -0.0139 -0.0161 0.0000 0.0000 47. (0.01210) BD*( 1) C 5- H 12 ( 37.83%) 0.6151* C 5 s( 29.23%)p 2.42( 70.70%)d 0.00( 0.07%) 0.0000 -0.5404 -0.0138 0.0012 -0.6330 0.0122 0.5532 -0.0100 0.0000 0.0000 0.0222 0.0000 0.0000 -0.0031 0.0155 ( 62.17%) -0.7885* H 12 s(100.00%) -1.0000 -0.0015 48. (0.01501) BD*( 1) C 6- C 7 ( 49.93%) 0.7066* C 6 s( 35.39%)p 1.82( 64.55%)d 0.00( 0.06%) 0.0000 0.5948 -0.0077 0.0008 -0.6188 -0.0333 0.5111 -0.0139 0.0000 0.0000 -0.0199 0.0000 0.0000 0.0010 -0.0158 ( 50.07%) -0.7076* C 7 s( 35.14%)p 1.84( 64.80%)d 0.00( 0.06%) 0.0000 0.5927 -0.0086 0.0005 0.5891 -0.0087 -0.5473 -0.0355 0.0000 0.0000 -0.0195 0.0000 0.0000 0.0043 -0.0157 49. (0.01190) BD*( 1) C 6- H 11 ( 37.86%) 0.6153* C 6 s( 29.13%)p 2.43( 70.79%)d 0.00( 0.08%) 0.0000 -0.5396 -0.0129 0.0013 0.1635 -0.0027 0.8252 -0.0153 0.0000 0.0000 -0.0086 0.0000 0.0000 0.0210 0.0156 ( 62.14%) -0.7883* H 11 s(100.00%) -1.0000 -0.0015 50. (0.01333) BD*( 1) C 7- C 8 ( 50.05%) 0.7075* C 7 s( 35.55%)p 1.81( 64.38%)d 0.00( 0.07%) 0.0000 -0.5962 0.0080 -0.0008 -0.1350 0.0285 -0.7901 -0.0216 0.0000 0.0000 -0.0094 0.0000 0.0000 0.0178 0.0159 ( 49.95%) -0.7067* C 8 s( 35.82%)p 1.79( 64.12%)d 0.00( 0.06%) 0.0000 -0.5984 0.0122 0.0000 0.1768 0.0362 0.7801 0.0073 0.0000 0.0000 -0.0055 0.0000 0.0000 0.0193 0.0154 51. (0.28575) BD*( 2) C 7- C 8 ( 47.94%) 0.6924* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0141 0.0000 -0.0147 -0.0147 0.0000 0.0000 ( 52.06%) -0.7216* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0055 0.0000 -0.0074 0.0212 0.0000 0.0000 52. (0.01247) BD*( 1) C 7- H 10 ( 37.77%) 0.6145* C 7 s( 29.24%)p 2.42( 70.69%)d 0.00( 0.07%) 0.0000 -0.5406 -0.0134 0.0011 0.7955 -0.0143 0.2716 -0.0057 0.0000 0.0000 -0.0137 0.0000 0.0000 -0.0176 0.0155 ( 62.23%) -0.7889* H 10 s(100.00%) -1.0000 -0.0016 53. (0.01571) BD*( 1) C 8- H 9 ( 36.75%) 0.6062* C 8 s( 29.54%)p 2.38( 70.39%)d 0.00( 0.07%) 0.0000 -0.5433 -0.0138 0.0022 0.6261 -0.0092 -0.5582 0.0129 0.0000 0.0000 0.0219 0.0000 0.0000 -0.0016 0.0153 ( 63.25%) -0.7953* H 9 s(100.00%) -1.0000 -0.0042 54. (0.00175) RY ( 1) C 1 s( 0.09%)p99.99( 94.82%)d57.70( 5.09%) 0.0000 0.0082 -0.0132 0.0253 0.0000 0.3901 -0.0225 -0.8919 0.0000 0.0000 0.1099 0.0000 0.0000 -0.1930 -0.0398 55. (0.00080) RY ( 2) C 1 s( 33.23%)p 1.67( 55.65%)d 0.33( 11.11%) 0.0000 -0.0119 0.5764 0.0014 -0.0090 0.6607 -0.0008 0.3462 0.0000 0.0000 0.3084 0.0000 0.0000 -0.1260 -0.0136 56. (0.00028) RY ( 3) C 1 s( 0.00%)p 1.00( 35.48%)d 1.82( 64.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0175 -0.5954 0.0000 0.8024 0.0366 0.0000 0.0000 57. (0.00011) RY ( 4) C 1 s( 20.81%)p 1.88( 39.12%)d 1.92( 40.06%) 0.0000 0.0111 0.4329 -0.1437 0.0188 -0.6021 0.0006 -0.1686 0.0000 0.0000 0.6143 0.0000 0.0000 -0.1456 0.0450 58. (0.00002) RY ( 5) C 1 s( 0.00%)p 1.00( 24.82%)d 3.03( 75.18%) 59. (0.00002) RY ( 6) C 1 s( 14.25%)p 0.24( 3.38%)d 5.78( 82.37%) 60. (0.00001) RY ( 7) C 1 s( 64.66%)p 0.02( 1.27%)d 0.53( 34.07%) 61. (0.00000) RY ( 8) C 1 s( 54.87%)p 0.10( 5.31%)d 0.73( 39.82%) 62. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 39.81%)d 1.51( 60.19%) 63. (0.00000) RY (10) C 1 s( 12.12%)p 0.05( 0.61%)d 7.20( 87.27%) 64. (0.01633) RY ( 1) C 2 s( 13.61%)p 6.33( 86.14%)d 0.02( 0.25%) 0.0000 0.0545 0.3622 0.0440 -0.0384 0.7535 0.0437 -0.5387 0.0000 0.0000 -0.0489 0.0000 0.0000 -0.0018 -0.0117 65. (0.00537) RY ( 2) C 2 s( 0.22%)p99.99( 55.53%)d99.99( 44.26%) 0.0000 0.0100 -0.0187 0.0414 0.0070 -0.4362 0.0162 -0.6039 0.0000 0.0000 -0.1306 0.0000 0.0000 -0.6519 0.0235 66. (0.00208) RY ( 3) C 2 s( 0.00%)p 1.00( 49.24%)d 1.03( 50.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0539 0.6997 0.0000 0.5679 -0.4302 0.0000 0.0000 67. (0.00181) RY ( 4) C 2 s( 4.40%)p 9.72( 42.75%)d12.02( 52.85%) 0.0000 0.0065 0.2065 0.0359 -0.0247 -0.4356 -0.0098 -0.4869 0.0000 0.0000 0.2052 0.0000 0.0000 0.6974 0.0011 68. (0.00077) RY ( 5) C 2 s( 40.92%)p 0.15( 6.21%)d 1.29( 52.87%) 0.0000 -0.0018 0.6353 -0.0748 -0.0358 -0.1039 0.0330 0.2212 0.0000 0.0000 0.6661 0.0000 0.0000 -0.2914 0.0022 69. (0.00065) RY ( 6) C 2 s( 0.00%)p 1.00( 19.98%)d 4.00( 80.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.4469 0.0000 0.1215 0.8863 0.0000 0.0000 70. (0.00021) RY ( 7) C 2 s( 68.07%)p 0.04( 2.52%)d 0.43( 29.41%) 0.0000 0.0067 -0.4283 0.7051 -0.0014 0.1271 0.0003 -0.0953 0.0000 0.0000 0.5181 0.0000 0.0000 -0.0489 -0.1524 71. (0.00007) RY ( 8) C 2 s( 68.70%)p 0.10( 6.89%)d 0.36( 24.42%) 72. (0.00003) RY ( 9) C 2 s( 0.00%)p 1.00( 31.00%)d 2.23( 69.00%) 73. (0.00000) RY (10) C 2 s( 4.23%)p 0.02( 0.10%)d22.61( 95.67%) 74. (0.00500) RY ( 1) C 3 s( 0.17%)p99.99( 94.46%)d32.40( 5.37%) 0.0000 -0.0002 0.0353 -0.0203 0.0068 -0.7741 -0.0223 -0.5872 0.0000 0.0000 0.0232 0.0000 0.0000 -0.2304 -0.0093 75. (0.00494) RY ( 2) C 3 s( 4.27%)p21.65( 92.50%)d 0.76( 3.23%) 0.0000 0.0005 0.2066 -0.0058 0.0123 -0.5962 0.0081 0.7545 0.0000 0.0000 -0.1512 0.0000 0.0000 0.0962 0.0144 76. (0.00075) RY ( 3) C 3 s( 79.95%)p 0.02( 1.83%)d 0.23( 18.22%) 0.0000 0.0047 0.8935 -0.0342 0.0068 0.1035 -0.0142 -0.0859 0.0000 0.0000 0.4224 0.0000 0.0000 0.0542 0.0281 77. (0.00068) RY ( 4) C 3 s( 0.00%)p 1.00( 0.57%)d99.99( 99.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0117 -0.0744 0.0000 0.9465 -0.3139 0.0000 0.0000 78. (0.00051) RY ( 5) C 3 s( 0.00%)p 1.00( 94.15%)d 0.06( 5.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.9703 0.0000 0.1413 0.1962 0.0000 0.0000 79. (0.00022) RY ( 6) C 3 s( 0.00%)p 1.00( 5.30%)d17.87( 94.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 -0.2301 0.0000 0.2901 0.9289 0.0000 0.0000 80. (0.00012) RY ( 7) C 3 s( 16.18%)p 0.23( 3.73%)d 4.95( 80.09%) 0.0000 0.0024 0.3748 -0.1460 -0.0216 0.1684 -0.0011 -0.0922 0.0000 0.0000 -0.8234 0.0000 0.0000 -0.3461 0.0551 81. (0.00006) RY ( 8) C 3 s( 90.34%)p 0.01( 0.82%)d 0.10( 8.84%) 82. (0.00002) RY ( 9) C 3 s( 6.21%)p 1.09( 6.76%)d14.02( 87.04%) 83. (0.00000) RY (10) C 3 s( 2.93%)p 0.00( 0.00%)d33.13( 97.07%) 84. (0.00434) RY ( 1) C 4 s( 0.06%)p99.99( 92.72%)d99.99( 7.22%) 0.0000 -0.0116 0.0159 0.0135 0.0250 0.9354 0.0155 0.2266 0.0000 0.0000 -0.1713 0.0000 0.0000 -0.2054 0.0269 85. (0.00198) RY ( 2) C 4 s( 0.16%)p99.99( 97.57%)d14.42( 2.28%) 0.0000 -0.0113 0.0348 0.0154 -0.0133 0.2326 0.0233 -0.9596 0.0000 0.0000 -0.1123 0.0000 0.0000 0.1002 0.0103 86. (0.00068) RY ( 3) C 4 s( 0.00%)p 1.00( 6.29%)d14.91( 93.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0094 0.2505 0.0000 -0.3455 0.9043 0.0000 0.0000 87. (0.00045) RY ( 4) C 4 s( 0.00%)p 1.00( 86.02%)d 0.16( 13.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 0.9275 0.0000 -0.1822 -0.3265 0.0000 0.0000 88. (0.00014) RY ( 5) C 4 s( 90.85%)p 0.01( 0.80%)d 0.09( 8.35%) 0.0000 0.0057 0.9145 0.2687 -0.0084 -0.0562 -0.0175 0.0665 0.0000 0.0000 -0.2519 0.0000 0.0000 0.1225 0.0712 89. (0.00010) RY ( 6) C 4 s( 11.12%)p 0.15( 1.71%)d 7.84( 87.16%) 90. (0.00004) RY ( 7) C 4 s( 64.97%)p 0.04( 2.60%)d 0.50( 32.42%) 91. (0.00002) RY ( 8) C 4 s( 32.02%)p 0.14( 4.44%)d 1.98( 63.54%) 92. (0.00001) RY ( 9) C 4 s( 0.00%)p 1.00( 7.74%)d11.93( 92.26%) 93. (0.00000) RY (10) C 4 s( 0.90%)p 0.32( 0.29%)d99.99( 98.81%) 94. (0.00483) RY ( 1) C 5 s( 0.11%)p99.99( 92.84%)d63.51( 7.05%) 0.0000 -0.0133 0.0284 0.0111 0.0242 0.7496 -0.0234 -0.6044 0.0000 0.0000 0.2630 0.0000 0.0000 -0.0296 0.0222 95. (0.00244) RY ( 2) C 5 s( 0.38%)p99.99( 98.55%)d 2.81( 1.07%) 0.0000 -0.0004 0.0616 0.0032 0.0266 -0.6278 0.0307 -0.7679 0.0000 0.0000 0.0064 0.0000 0.0000 -0.1033 0.0040 96. (0.00058) RY ( 3) C 5 s( 0.00%)p 1.00( 1.44%)d68.24( 98.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.1197 0.0000 0.6569 0.7443 0.0000 0.0000 97. (0.00043) RY ( 4) C 5 s( 0.00%)p 1.00( 88.72%)d 0.13( 11.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0061 0.9419 0.0000 -0.3121 0.1239 0.0000 0.0000 98. (0.00020) RY ( 5) C 5 s( 93.27%)p 0.00( 0.20%)d 0.07( 6.52%) 0.0000 0.0045 0.9478 0.1856 -0.0102 0.0042 0.0165 0.0406 0.0000 0.0000 -0.0035 0.0000 0.0000 0.2485 0.0588 99. (0.00011) RY ( 6) C 5 s( 5.77%)p 0.23( 1.34%)d16.09( 92.88%) 0.0000 0.0017 0.2302 0.0689 -0.0223 0.0679 -0.0195 0.0892 0.0000 0.0000 -0.1264 0.0000 0.0000 -0.9548 0.0355 100. (0.00004) RY ( 7) C 5 s( 98.12%)p 0.00( 0.03%)d 0.02( 1.85%) 101. (0.00000) RY ( 8) C 5 s( 0.17%)p39.76( 6.87%)d99.99( 92.96%) 102. (0.00000) RY ( 9) C 5 s( 2.23%)p 0.14( 0.31%)d43.64( 97.46%) 103. (0.00000) RY (10) C 5 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 104. (0.00461) RY ( 1) C 6 s( 0.21%)p99.99( 92.20%)d36.83( 7.60%) 0.0000 -0.0133 0.0407 0.0152 -0.0060 -0.1896 -0.0329 -0.9407 0.0000 0.0000 -0.1043 0.0000 0.0000 0.2537 0.0272 105. (0.00218) RY ( 2) C 6 s( 0.00%)p 1.00( 98.88%)d 0.01( 1.12%) 0.0000 -0.0001 0.0012 -0.0002 -0.0390 0.9741 0.0073 -0.1959 0.0000 0.0000 -0.0983 0.0000 0.0000 -0.0391 0.0002 106. (0.00065) RY ( 3) C 6 s( 0.00%)p 1.00( 1.24%)d79.61( 98.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0095 0.1110 0.0000 0.9803 -0.1633 0.0000 0.0000 107. (0.00039) RY ( 4) C 6 s( 0.00%)p 1.00( 88.32%)d 0.13( 11.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 0.9398 0.0000 -0.0500 0.3381 0.0000 0.0000 108. (0.00013) RY ( 5) C 6 s( 81.31%)p 0.00( 0.32%)d 0.23( 18.37%) 0.0000 0.0048 0.8484 0.3054 0.0158 -0.0384 0.0132 0.0358 0.0000 0.0000 -0.3644 0.0000 0.0000 -0.2072 0.0893 109. (0.00012) RY ( 6) C 6 s( 17.27%)p 0.06( 1.00%)d 4.73( 81.73%) 0.0000 0.0025 0.3899 0.1436 -0.0251 0.0961 0.0121 -0.0019 0.0000 0.0000 0.8387 0.0000 0.0000 0.3343 0.0464 110. (0.00004) RY ( 7) C 6 s( 98.46%)p 0.00( 0.01%)d 0.02( 1.52%) 111. (0.00000) RY ( 8) C 6 s( 0.03%)p99.99( 7.08%)d99.99( 92.90%) 112. (0.00000) RY ( 9) C 6 s( 0.00%)p 1.00( 10.48%)d 8.54( 89.52%) 113. (0.00000) RY (10) C 6 s( 2.79%)p 0.23( 0.65%)d34.61( 96.56%) 114. (0.00465) RY ( 1) C 7 s( 0.09%)p99.99( 92.43%)d83.85( 7.49%) 0.0000 -0.0134 0.0245 0.0106 -0.0320 -0.9033 -0.0102 -0.3273 0.0000 0.0000 -0.1676 0.0000 0.0000 -0.2147 0.0259 115. (0.00233) RY ( 2) C 7 s( 0.17%)p99.99( 98.75%)d 6.31( 1.08%) 0.0000 0.0002 0.0410 -0.0057 -0.0124 0.3370 0.0378 -0.9340 0.0000 0.0000 0.0869 0.0000 0.0000 -0.0572 0.0017 116. (0.00058) RY ( 3) C 7 s( 0.00%)p 1.00( 2.70%)d36.05( 97.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0108 -0.1639 0.0000 -0.3459 0.9238 0.0000 0.0000 117. (0.00035) RY ( 4) C 7 s( 0.00%)p 1.00( 86.04%)d 0.16( 13.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0053 0.9276 0.0000 0.2646 0.2638 0.0000 0.0000 118. (0.00017) RY ( 5) C 7 s( 97.06%)p 0.00( 0.30%)d 0.03( 2.64%) 0.0000 0.0037 0.9532 0.2491 0.0197 -0.0175 0.0007 0.0477 0.0000 0.0000 0.1525 0.0000 0.0000 0.0065 0.0555 119. (0.00013) RY ( 6) C 7 s( 2.43%)p 0.42( 1.02%)d39.69( 96.55%) 0.0000 0.0017 0.1434 -0.0613 -0.0075 0.0470 0.0284 -0.0843 0.0000 0.0000 -0.7990 0.0000 0.0000 0.5711 0.0309 120. (0.00005) RY ( 7) C 7 s( 97.92%)p 0.00( 0.09%)d 0.02( 1.99%) 121. (0.00000) RY ( 8) C 7 s( 0.53%)p11.97( 6.39%)d99.99( 93.07%) 122. (0.00000) RY ( 9) C 7 s( 0.00%)p 1.00( 11.30%)d 7.85( 88.70%) 123. (0.00000) RY (10) C 7 s( 1.86%)p 0.63( 1.16%)d52.27( 96.98%) 124. (0.00544) RY ( 1) C 8 s( 0.01%)p99.99( 95.47%)d99.99( 4.52%) 0.0000 -0.0069 -0.0027 0.0071 -0.0245 -0.4650 0.0157 0.8589 0.0000 0.0000 0.2089 0.0000 0.0000 -0.0335 0.0213 125. (0.00319) RY ( 2) C 8 s( 0.27%)p99.99( 97.26%)d 9.24( 2.47%) 0.0000 -0.0129 0.0457 0.0207 0.0095 -0.8539 0.0302 -0.4924 0.0000 0.0000 0.1339 0.0000 0.0000 0.0816 0.0118 126. (0.00064) RY ( 3) C 8 s( 0.00%)p 1.00( 18.78%)d 4.32( 81.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0114 0.4333 0.0000 0.6288 0.6455 0.0000 0.0000 127. (0.00035) RY ( 4) C 8 s( 0.00%)p 1.00( 70.82%)d 0.41( 29.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0066 0.8415 0.0000 -0.0258 -0.5395 0.0000 0.0000 128. (0.00022) RY ( 5) C 8 s( 87.48%)p 0.01( 0.64%)d 0.14( 11.88%) 0.0000 0.0069 0.8975 0.2631 0.0023 0.0641 -0.0227 0.0422 0.0000 0.0000 0.0148 0.0000 0.0000 0.3258 0.1112 129. (0.00011) RY ( 6) C 8 s( 11.96%)p 0.05( 0.57%)d 7.31( 87.47%) 0.0000 -0.0004 0.2884 0.1909 0.0198 -0.0542 0.0158 -0.0463 0.0000 0.0000 -0.0825 0.0000 0.0000 -0.9315 0.0129 130. (0.00004) RY ( 7) C 8 s( 88.11%)p 0.01( 0.80%)d 0.13( 11.10%) 131. (0.00002) RY ( 8) C 8 s( 8.87%)p 0.61( 5.39%)d 9.67( 85.74%) 132. (0.00000) RY ( 9) C 8 s( 0.00%)p 1.00( 10.44%)d 8.58( 89.56%) 133. (0.00000) RY (10) C 8 s( 3.36%)p 0.00( 0.01%)d28.73( 96.62%) 134. (0.00196) RY ( 1) H 9 s(100.00%) -0.0042 1.0000 135. (0.00081) RY ( 1) H 10 s(100.00%) -0.0016 1.0000 136. (0.00079) RY ( 1) H 11 s(100.00%) -0.0015 1.0000 137. (0.00082) RY ( 1) H 12 s(100.00%) -0.0015 1.0000 138. (0.00091) RY ( 1) H 13 s(100.00%) -0.0014 1.0000 139. (0.00250) RY ( 1) O 14 s( 0.05%)p99.99( 98.96%)d20.43( 0.99%) 0.0000 -0.0010 0.0214 0.0051 0.0041 -0.6467 0.0072 -0.7558 0.0000 0.0000 0.0177 0.0000 0.0000 0.0974 0.0111 140. (0.00034) RY ( 2) O 14 s( 0.00%)p 1.00( 95.69%)d 0.05( 4.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0206 0.9780 0.0000 -0.0389 0.2040 0.0000 0.0000 141. (0.00017) RY ( 3) O 14 s( 48.20%)p 0.74( 35.45%)d 0.34( 16.34%) 0.0000 0.0133 0.6808 0.1357 0.0253 0.4714 -0.0246 -0.3620 0.0000 0.0000 0.3613 0.0000 0.0000 0.0804 0.1626 142. (0.00005) RY ( 4) O 14 s( 64.85%)p 0.15( 9.56%)d 0.39( 25.58%) 143. (0.00004) RY ( 5) O 14 s( 60.02%)p 0.47( 27.92%)d 0.20( 12.06%) 144. (0.00002) RY ( 6) O 14 s( 9.67%)p 1.86( 18.03%)d 7.47( 72.30%) 145. (0.00001) RY ( 7) O 14 s( 0.00%)p 1.00( 1.32%)d75.00( 98.68%) 146. (0.00000) RY ( 8) O 14 s( 0.00%)p 1.00( 3.28%)d29.51( 96.72%) 147. (0.00000) RY ( 9) O 14 s( 4.73%)p 0.03( 0.14%)d20.13( 95.13%) 148. (0.00000) RY (10) O 14 s( 12.50%)p 0.84( 10.45%)d 6.17( 77.05%) 149. (0.00161) RY ( 1) H 15 s(100.00%) -0.0013 1.0000 150. (0.00078) RY ( 1) H 16 s(100.00%) -0.0007 1.0000 151. (0.00078) RY ( 1) H 17 s(100.00%) -0.0007 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 10. LP ( 1) O 14 -- -- 90.0 138.4 -- -- -- -- 11. LP ( 2) O 14 -- -- 90.0 229.9 -- -- -- -- 12. BD ( 1) C 1- C 2 90.0 200.1 -- -- -- 90.0 21.8 1.6 16. BD ( 1) C 2- C 3 90.0 261.2 90.0 260.1 1.0 90.0 80.1 1.0 18. BD ( 2) C 2- O 14 90.0 140.5 1.9 142.6 88.1 179.4 319.9 89.4 19. BD ( 1) C 3- C 4 90.0 318.4 90.0 320.4 2.1 90.0 137.2 1.2 20. BD ( 2) C 3- C 4 90.0 318.4 0.6 312.3 89.4 179.3 157.3 89.4 21. BD ( 1) C 3- C 8 90.0 199.3 90.0 198.1 1.2 -- -- -- 22. BD ( 1) C 4- C 5 90.0 258.8 90.0 260.3 1.5 90.0 77.0 1.7 24. BD ( 1) C 5- C 6 90.0 198.8 90.0 200.6 1.8 90.0 17.0 1.8 25. BD ( 2) C 5- C 6 90.0 198.8 179.3 173.0 89.4 0.7 40.5 89.3 27. BD ( 1) C 6- C 7 90.0 138.8 90.0 140.6 1.8 90.0 317.0 1.8 29. BD ( 1) C 7- C 8 90.0 78.8 90.0 80.4 1.6 90.0 257.1 1.7 30. BD ( 2) C 7- C 8 90.0 78.8 179.3 53.1 89.4 0.8 280.4 89.3 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 10. LP ( 1) O 14 33. BD*( 1) C 1- C 2 1.09 0.93 0.028 10. LP ( 1) O 14 37. BD*( 1) C 2- C 3 1.59 0.98 0.035 10. LP ( 1) O 14 64. RY ( 1) C 2 11.21 1.36 0.110 11. LP ( 2) O 14 33. BD*( 1) C 1- C 2 20.57 0.64 0.102 11. LP ( 2) O 14 37. BD*( 1) C 2- C 3 19.99 0.69 0.105 11. LP ( 2) O 14 53. BD*( 1) C 8- H 9 0.53 0.74 0.018 11. LP ( 2) O 14 65. RY ( 2) C 2 2.13 1.81 0.055 11. LP ( 2) O 14 67. RY ( 4) C 2 2.10 2.06 0.059 12. BD ( 1) C 1- C 2 42. BD*( 1) C 3- C 8 1.91 1.13 0.041 12. BD ( 1) C 1- C 2 74. RY ( 1) C 3 0.75 1.81 0.033 12. BD ( 1) C 1- C 2 75. RY ( 2) C 3 1.16 1.82 0.041 12. BD ( 1) C 1- C 2 139. RY ( 1) O 14 0.98 1.73 0.037 13. BD ( 1) C 1- H 15 37. BD*( 1) C 2- C 3 3.52 0.91 0.051 13. BD ( 1) C 1- H 15 38. BD*( 1) C 2- O 14 1.09 1.08 0.031 14. BD ( 1) C 1- H 16 38. BD*( 1) C 2- O 14 1.42 1.08 0.035 14. BD ( 1) C 1- H 16 39. BD*( 2) C 2- O 14 4.83 0.51 0.044 15. BD ( 1) C 1- H 17 38. BD*( 1) C 2- O 14 1.42 1.08 0.035 15. BD ( 1) C 1- H 17 39. BD*( 2) C 2- O 14 4.83 0.51 0.044 16. BD ( 1) C 2- C 3 34. BD*( 1) C 1- H 15 0.80 1.03 0.026 16. BD ( 1) C 2- C 3 40. BD*( 1) C 3- C 4 1.25 1.14 0.034 16. BD ( 1) C 2- C 3 42. BD*( 1) C 3- C 8 1.14 1.14 0.032 16. BD ( 1) C 2- C 3 43. BD*( 1) C 4- C 5 1.71 1.15 0.040 16. BD ( 1) C 2- C 3 50. BD*( 1) C 7- C 8 1.91 1.16 0.042 16. BD ( 1) C 2- C 3 54. RY ( 1) C 1 0.78 1.41 0.030 16. BD ( 1) C 2- C 3 84. RY ( 1) C 4 1.00 1.84 0.038 16. BD ( 1) C 2- C 3 124. RY ( 1) C 8 1.60 1.80 0.048 16. BD ( 1) C 2- C 3 139. RY ( 1) O 14 0.99 1.75 0.037 17. BD ( 1) C 2- O 14 37. BD*( 1) C 2- C 3 0.53 1.33 0.024 17. BD ( 1) C 2- O 14 40. BD*( 1) C 3- C 4 0.98 1.47 0.034 18. BD ( 2) C 2- O 14 35. BD*( 1) C 1- H 16 1.54 0.80 0.031 18. BD ( 2) C 2- O 14 36. BD*( 1) C 1- H 17 1.54 0.80 0.031 18. BD ( 2) C 2- O 14 41. BD*( 2) C 3- C 4 6.08 0.39 0.044 19. BD ( 1) C 3- C 4 37. BD*( 1) C 2- C 3 1.24 1.03 0.032 19. BD ( 1) C 3- C 4 38. BD*( 1) C 2- O 14 1.24 1.19 0.034 19. BD ( 1) C 3- C 4 42. BD*( 1) C 3- C 8 2.49 1.16 0.048 19. BD ( 1) C 3- C 4 43. BD*( 1) C 4- C 5 1.76 1.17 0.040 19. BD ( 1) C 3- C 4 44. BD*( 1) C 4- H 13 1.11 1.06 0.031 19. BD ( 1) C 3- C 4 47. BD*( 1) C 5- H 12 1.78 1.06 0.039 19. BD ( 1) C 3- C 4 53. BD*( 1) C 8- H 9 1.60 1.08 0.037 19. BD ( 1) C 3- C 4 94. RY ( 1) C 5 1.09 1.85 0.040 19. BD ( 1) C 3- C 4 95. RY ( 2) C 5 0.89 1.30 0.030 19. BD ( 1) C 3- C 4 124. RY ( 1) C 8 0.82 1.82 0.034 20. BD ( 2) C 3- C 4 39. BD*( 2) C 2- O 14 20.56 0.27 0.067 20. BD ( 2) C 3- C 4 46. BD*( 2) C 5- C 6 19.08 0.28 0.065 20. BD ( 2) C 3- C 4 51. BD*( 2) C 7- C 8 20.35 0.29 0.068 20. BD ( 2) C 3- C 4 96. RY ( 3) C 5 0.55 2.17 0.031 20. BD ( 2) C 3- C 4 97. RY ( 4) C 5 1.23 0.97 0.031 20. BD ( 2) C 3- C 4 126. RY ( 3) C 8 1.02 1.94 0.040 21. BD ( 1) C 3- C 8 33. BD*( 1) C 1- C 2 1.59 0.97 0.035 21. BD ( 1) C 3- C 8 37. BD*( 1) C 2- C 3 1.39 1.02 0.034 21. BD ( 1) C 3- C 8 40. BD*( 1) C 3- C 4 2.46 1.15 0.048 21. BD ( 1) C 3- C 8 44. BD*( 1) C 4- H 13 1.99 1.05 0.041 21. BD ( 1) C 3- C 8 50. BD*( 1) C 7- C 8 1.54 1.17 0.038 21. BD ( 1) C 3- C 8 52. BD*( 1) C 7- H 10 1.91 1.06 0.040 21. BD ( 1) C 3- C 8 53. BD*( 1) C 8- H 9 1.05 1.07 0.030 21. BD ( 1) C 3- C 8 64. RY ( 1) C 2 1.25 1.40 0.037 21. BD ( 1) C 3- C 8 84. RY ( 1) C 4 0.52 1.85 0.028 21. BD ( 1) C 3- C 8 114. RY ( 1) C 7 0.98 1.85 0.038 21. BD ( 1) C 3- C 8 115. RY ( 2) C 7 0.97 1.30 0.032 22. BD ( 1) C 4- C 5 37. BD*( 1) C 2- C 3 2.79 1.03 0.048 22. BD ( 1) C 4- C 5 40. BD*( 1) C 3- C 4 1.95 1.16 0.043 22. BD ( 1) C 4- C 5 44. BD*( 1) C 4- H 13 1.11 1.06 0.031 22. BD ( 1) C 4- C 5 45. BD*( 1) C 5- C 6 1.59 1.17 0.038 22. BD ( 1) C 4- C 5 47. BD*( 1) C 5- H 12 1.02 1.06 0.029 22. BD ( 1) C 4- C 5 49. BD*( 1) C 6- H 11 1.86 1.06 0.040 22. BD ( 1) C 4- C 5 74. RY ( 1) C 3 2.34 1.84 0.059 22. BD ( 1) C 4- C 5 104. RY ( 1) C 6 0.92 1.86 0.037 22. BD ( 1) C 4- C 5 105. RY ( 2) C 6 0.85 1.30 0.030 23. BD ( 1) C 4- H 13 40. BD*( 1) C 3- C 4 0.56 1.07 0.022 23. BD ( 1) C 4- H 13 42. BD*( 1) C 3- C 8 3.42 1.07 0.054 23. BD ( 1) C 4- H 13 45. BD*( 1) C 5- C 6 3.08 1.07 0.051 23. BD ( 1) C 4- H 13 74. RY ( 1) C 3 0.89 1.75 0.035 23. BD ( 1) C 4- H 13 94. RY ( 1) C 5 1.03 1.75 0.038 24. BD ( 1) C 5- C 6 43. BD*( 1) C 4- C 5 1.59 1.17 0.039 24. BD ( 1) C 5- C 6 44. BD*( 1) C 4- H 13 1.91 1.06 0.040 24. BD ( 1) C 5- C 6 47. BD*( 1) C 5- H 12 1.02 1.06 0.029 24. BD ( 1) C 5- C 6 48. BD*( 1) C 6- C 7 1.50 1.16 0.037 24. BD ( 1) C 5- C 6 49. BD*( 1) C 6- H 11 0.98 1.06 0.029 24. BD ( 1) C 5- C 6 52. BD*( 1) C 7- H 10 1.86 1.07 0.040 24. BD ( 1) C 5- C 6 84. RY ( 1) C 4 1.11 1.86 0.041 24. BD ( 1) C 5- C 6 85. RY ( 2) C 4 0.66 1.43 0.027 24. BD ( 1) C 5- C 6 114. RY ( 1) C 7 0.99 1.86 0.038 24. BD ( 1) C 5- C 6 115. RY ( 2) C 7 0.83 1.31 0.029 25. BD ( 2) C 5- C 6 41. BD*( 2) C 3- C 4 21.93 0.28 0.070 25. BD ( 2) C 5- C 6 51. BD*( 2) C 7- C 8 18.19 0.29 0.065 25. BD ( 2) C 5- C 6 87. RY ( 4) C 4 2.01 1.02 0.040 25. BD ( 2) C 5- C 6 116. RY ( 3) C 7 0.62 2.16 0.033 25. BD ( 2) C 5- C 6 117. RY ( 4) C 7 1.02 1.00 0.029 26. BD ( 1) C 5- H 12 40. BD*( 1) C 3- C 4 3.23 1.06 0.052 26. BD ( 1) C 5- H 12 48. BD*( 1) C 6- C 7 3.05 1.06 0.051 26. BD ( 1) C 5- H 12 84. RY ( 1) C 4 0.92 1.76 0.036 26. BD ( 1) C 5- H 12 104. RY ( 1) C 6 0.92 1.76 0.036 27. BD ( 1) C 6- C 7 45. BD*( 1) C 5- C 6 1.49 1.16 0.037 27. BD ( 1) C 6- C 7 47. BD*( 1) C 5- H 12 1.92 1.06 0.040 27. BD ( 1) C 6- C 7 49. BD*( 1) C 6- H 11 0.97 1.06 0.029 27. BD ( 1) C 6- C 7 50. BD*( 1) C 7- C 8 1.58 1.18 0.039 27. BD ( 1) C 6- C 7 52. BD*( 1) C 7- H 10 0.98 1.06 0.029 27. BD ( 1) C 6- C 7 53. BD*( 1) C 8- H 9 1.93 1.08 0.041 27. BD ( 1) C 6- C 7 94. RY ( 1) C 5 0.89 1.85 0.036 27. BD ( 1) C 6- C 7 95. RY ( 2) C 5 0.96 1.30 0.032 27. BD ( 1) C 6- C 7 125. RY ( 2) C 8 1.58 1.40 0.042 28. BD ( 1) C 6- H 11 43. BD*( 1) C 4- C 5 3.12 1.07 0.052 28. BD ( 1) C 6- H 11 50. BD*( 1) C 7- C 8 3.03 1.08 0.051 28. BD ( 1) C 6- H 11 94. RY ( 1) C 5 0.91 1.75 0.036 28. BD ( 1) C 6- H 11 114. RY ( 1) C 7 0.93 1.76 0.036 29. BD ( 1) C 7- C 8 37. BD*( 1) C 2- C 3 2.44 1.03 0.045 29. BD ( 1) C 7- C 8 42. BD*( 1) C 3- C 8 1.74 1.16 0.040 29. BD ( 1) C 7- C 8 48. BD*( 1) C 6- C 7 1.57 1.16 0.038 29. BD ( 1) C 7- C 8 49. BD*( 1) C 6- H 11 1.87 1.06 0.040 29. BD ( 1) C 7- C 8 52. BD*( 1) C 7- H 10 1.03 1.06 0.030 29. BD ( 1) C 7- C 8 53. BD*( 1) C 8- H 9 1.15 1.08 0.031 29. BD ( 1) C 7- C 8 75. RY ( 2) C 3 2.25 1.85 0.058 29. BD ( 1) C 7- C 8 104. RY ( 1) C 6 0.92 1.85 0.037 29. BD ( 1) C 7- C 8 105. RY ( 2) C 6 0.84 1.30 0.029 30. BD ( 2) C 7- C 8 41. BD*( 2) C 3- C 4 19.36 0.28 0.065 30. BD ( 2) C 7- C 8 46. BD*( 2) C 5- C 6 21.98 0.28 0.070 30. BD ( 2) C 7- C 8 107. RY ( 4) C 6 1.79 0.97 0.037 31. BD ( 1) C 7- H 10 42. BD*( 1) C 3- C 8 3.22 1.06 0.052 31. BD ( 1) C 7- H 10 45. BD*( 1) C 5- C 6 3.07 1.06 0.051 31. BD ( 1) C 7- H 10 50. BD*( 1) C 7- C 8 0.51 1.08 0.021 31. BD ( 1) C 7- H 10 104. RY ( 1) C 6 0.91 1.75 0.036 31. BD ( 1) C 7- H 10 124. RY ( 1) C 8 0.68 1.72 0.030 32. BD ( 1) C 8- H 9 40. BD*( 1) C 3- C 4 3.72 1.05 0.056 32. BD ( 1) C 8- H 9 42. BD*( 1) C 3- C 8 0.58 1.05 0.022 32. BD ( 1) C 8- H 9 48. BD*( 1) C 6- C 7 3.15 1.05 0.051 32. BD ( 1) C 8- H 9 50. BD*( 1) C 7- C 8 0.52 1.07 0.021 32. BD ( 1) C 8- H 9 74. RY ( 1) C 3 0.66 1.73 0.030 32. BD ( 1) C 8- H 9 75. RY ( 2) C 3 0.63 1.74 0.029 32. BD ( 1) C 8- H 9 114. RY ( 1) C 7 0.89 1.75 0.035 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H8O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.18933 2. CR ( 1) C 2 2.00000 -10.27533 3. CR ( 1) C 3 2.00000 -10.20136 4. CR ( 1) C 4 2.00000 -10.20451 5. CR ( 1) C 5 2.00000 -10.20068 6. CR ( 1) C 6 2.00000 -10.20355 7. CR ( 1) C 7 2.00000 -10.19853 8. CR ( 1) C 8 2.00000 -10.19668 9. CR ( 1) O 14 2.00000 -19.13387 10. LP ( 1) O 14 1.97830 -0.54113 64(v),37(v),33(v) 11. LP ( 2) O 14 1.89046 -0.25161 33(v),37(v),65(v),67(v) 53(r) 12. BD ( 1) C 1- C 2 1.99115 -0.55518 42(v),75(v),139(v),74(v) 13. BD ( 1) C 1- H 15 1.98927 -0.47497 37(v),38(v) 14. BD ( 1) C 1- H 16 1.97580 -0.48230 39(v),38(v) 15. BD ( 1) C 1- H 17 1.97580 -0.48230 39(v),38(v) 16. BD ( 1) C 2- C 3 1.98175 -0.56879 50(v),43(v),124(v),40(g) 42(g),84(v),139(v),34(v) 54(v) 17. BD ( 1) C 2- O 14 1.99607 -0.89414 40(v),37(g) 18. BD ( 2) C 2- O 14 1.97248 -0.36480 41(v),35(v),36(v) 19. BD ( 1) C 3- C 4 1.97752 -0.59058 42(g),47(v),43(g),53(v) 37(g),38(v),44(g),94(v) 95(v),124(v) 20. BD ( 2) C 3- C 4 1.64241 -0.25040 39(v),51(v),46(v),97(v) 126(v),96(v) 21. BD ( 1) C 3- C 8 1.97530 -0.58210 40(g),44(v),52(v),33(v) 50(g),37(g),64(v),53(g) 114(v),115(v),84(v) 22. BD ( 1) C 4- C 5 1.98078 -0.59204 37(v),74(v),40(g),49(v) 45(g),44(g),47(g),104(v) 105(v) 23. BD ( 1) C 4- H 13 1.98242 -0.49585 42(v),45(v),94(v),74(v) 40(g) 24. BD ( 1) C 5- C 6 1.98179 -0.59167 44(v),52(v),43(g),48(g) 84(v),47(g),114(v),49(g) 115(v),85(v) 25. BD ( 2) C 5- C 6 1.65036 -0.25144 41(v),51(v),87(v),117(v) 116(v) 26. BD ( 1) C 5- H 12 1.98360 -0.49216 40(v),48(v),104(v),84(v) 27. BD ( 1) C 6- C 7 1.98193 -0.58965 53(v),47(v),50(g),125(v) 45(g),52(g),49(g),95(v) 94(v) 28. BD ( 1) C 6- H 11 1.98384 -0.49314 43(v),50(v),114(v),94(v) 29. BD ( 1) C 7- C 8 1.98121 -0.58980 37(v),75(v),49(v),42(g) 48(g),53(g),52(g),104(v) 105(v) 30. BD ( 2) C 7- C 8 1.65103 -0.24825 46(v),41(v),107(v) 31. BD ( 1) C 7- H 10 1.98351 -0.48900 42(v),45(v),104(v),124(v) 50(g) 32. BD ( 1) C 8- H 9 1.98142 -0.47977 40(v),48(v),114(v),74(v) 75(v),42(g),50(g) ------ non-Lewis ---------------------------------- 33. BD*( 1) C 1- C 2 0.05234 0.38889 34. BD*( 1) C 1- H 15 0.00448 0.46268 35. BD*( 1) C 1- H 16 0.00616 0.43383 36. BD*( 1) C 1- H 17 0.00616 0.43383 37. BD*( 1) C 2- C 3 0.06670 0.43875 38. BD*( 1) C 2- O 14 0.00952 0.60148 39. BD*( 2) C 2- O 14 0.12791 0.02404 40. BD*( 1) C 3- C 4 0.02142 0.57114 41. BD*( 2) C 3- C 4 0.37049 0.02982 42. BD*( 1) C 3- C 8 0.02025 0.57062 43. BD*( 1) C 4- C 5 0.01399 0.57944 44. BD*( 1) C 4- H 13 0.01281 0.46768 45. BD*( 1) C 5- C 6 0.01455 0.57461 46. BD*( 2) C 5- C 6 0.32183 0.02916 47. BD*( 1) C 5- H 12 0.01210 0.47124 48. BD*( 1) C 6- C 7 0.01501 0.57254 49. BD*( 1) C 6- H 11 0.01190 0.47165 50. BD*( 1) C 7- C 8 0.01333 0.59005 51. BD*( 2) C 7- C 8 0.28575 0.03642 52. BD*( 1) C 7- H 10 0.01247 0.47483 53. BD*( 1) C 8- H 9 0.01571 0.49048 54. RY ( 1) C 1 0.00175 0.84463 55. RY ( 2) C 1 0.00080 1.00910 56. RY ( 3) C 1 0.00028 1.57830 57. RY ( 4) C 1 0.00011 1.34818 58. RY ( 5) C 1 0.00002 1.58708 59. RY ( 6) C 1 0.00002 2.14845 60. RY ( 7) C 1 0.00001 3.21379 61. RY ( 8) C 1 0.00000 2.20634 62. RY ( 9) C 1 0.00000 1.36628 63. RY (10) C 1 0.00000 2.39132 64. RY ( 1) C 2 0.01633 0.81580 65. RY ( 2) C 2 0.00537 1.56063 66. RY ( 3) C 2 0.00208 1.36673 67. RY ( 4) C 2 0.00181 1.80482 68. RY ( 5) C 2 0.00077 1.85827 69. RY ( 6) C 2 0.00065 1.68114 70. RY ( 7) C 2 0.00021 2.20375 71. RY ( 8) C 2 0.00007 3.38967 72. RY ( 9) C 2 0.00003 1.55560 73. RY (10) C 2 0.00000 2.26668 74. RY ( 1) C 3 0.00500 1.25062 75. RY ( 2) C 3 0.00494 1.26150 76. RY ( 3) C 3 0.00075 1.34140 77. RY ( 4) C 3 0.00068 1.92731 78. RY ( 5) C 3 0.00051 0.76837 79. RY ( 6) C 3 0.00022 1.82864 80. RY ( 7) C 3 0.00012 2.26192 81. RY ( 8) C 3 0.00006 4.02708 82. RY ( 9) C 3 0.00002 2.39250 83. RY (10) C 3 0.00000 2.33868 84. RY ( 1) C 4 0.00434 1.26695 85. RY ( 2) C 4 0.00198 0.83705 86. RY ( 3) C 4 0.00068 1.84921 87. RY ( 4) C 4 0.00045 0.76543 88. RY ( 5) C 4 0.00014 1.12374 89. RY ( 6) C 4 0.00010 2.32015 90. RY ( 7) C 4 0.00004 3.45252 91. RY ( 8) C 4 0.00002 2.87285 92. RY ( 9) C 4 0.00001 1.73352 93. RY (10) C 4 0.00000 2.33647 94. RY ( 1) C 5 0.00483 1.25577 95. RY ( 2) C 5 0.00244 0.71282 96. RY ( 3) C 5 0.00058 1.91983 97. RY ( 4) C 5 0.00043 0.71779 98. RY ( 5) C 5 0.00020 1.09823 99. RY ( 6) C 5 0.00011 2.26084 100. RY ( 7) C 5 0.00004 4.19975 101. RY ( 8) C 5 0.00000 2.15857 102. RY ( 9) C 5 0.00000 2.32868 103. RY (10) C 5 0.00000 1.70508 104. RY ( 1) C 6 0.00461 1.26405 105. RY ( 2) C 6 0.00218 0.70750 106. RY ( 3) C 6 0.00065 1.91736 107. RY ( 4) C 6 0.00039 0.72207 108. RY ( 5) C 6 0.00013 1.23623 109. RY ( 6) C 6 0.00012 2.10451 110. RY ( 7) C 6 0.00004 4.19986 111. RY ( 8) C 6 0.00000 2.13369 112. RY ( 9) C 6 0.00000 1.69638 113. RY (10) C 6 0.00000 2.33500 114. RY ( 1) C 7 0.00465 1.26643 115. RY ( 2) C 7 0.00233 0.71517 116. RY ( 3) C 7 0.00058 1.90589 117. RY ( 4) C 7 0.00035 0.75299 118. RY ( 5) C 7 0.00017 1.04409 119. RY ( 6) C 7 0.00013 2.34799 120. RY ( 7) C 7 0.00005 4.20293 121. RY ( 8) C 7 0.00000 2.11697 122. RY ( 9) C 7 0.00000 1.69255 123. RY (10) C 7 0.00000 2.34724 124. RY ( 1) C 8 0.00544 1.22871 125. RY ( 2) C 8 0.00319 0.81502 126. RY ( 3) C 8 0.00064 1.68893 127. RY ( 4) C 8 0.00035 0.96010 128. RY ( 5) C 8 0.00022 1.17593 129. RY ( 6) C 8 0.00011 2.27798 130. RY ( 7) C 8 0.00004 3.93043 131. RY ( 8) C 8 0.00002 2.46377 132. RY ( 9) C 8 0.00000 1.71485 133. RY (10) C 8 0.00000 2.32637 134. RY ( 1) H 9 0.00196 0.60831 135. RY ( 1) H 10 0.00081 0.57063 136. RY ( 1) H 11 0.00079 0.56735 137. RY ( 1) H 12 0.00082 0.56711 138. RY ( 1) H 13 0.00091 0.63273 139. RY ( 1) O 14 0.00250 1.17770 140. RY ( 2) O 14 0.00034 1.03390 141. RY ( 3) O 14 0.00017 1.88118 142. RY ( 4) O 14 0.00005 2.65585 143. RY ( 5) O 14 0.00004 1.92184 144. RY ( 6) O 14 0.00002 1.98130 145. RY ( 7) O 14 0.00001 1.81586 146. RY ( 8) O 14 0.00000 2.00823 147. RY ( 9) O 14 0.00000 2.07555 148. RY (10) O 14 0.00000 3.00102 149. RY ( 1) H 15 0.00161 0.64844 150. RY ( 1) H 16 0.00078 0.67219 151. RY ( 1) H 17 0.00078 0.67219 ------------------------------- Total Lewis 62.48816 ( 97.6377%) Valence non-Lewis 1.41485 ( 2.2107%) Rydberg non-Lewis 0.09699 ( 0.1515%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 14 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2876990 words of 99919117 available 67 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 74 bonding pattern(s); 6 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 42.18 kcal/mol for reference 3 Delocalization list threshold set to 1.03 kcal/mol for reference 4 Delocalization list threshold set to 49.36 kcal/mol for reference 5 Delocalization list threshold set to 3.35 kcal/mol for reference 6 Reference 1: rho*=1.54393, f(w)=0.96776 converged after 126 iterations Reference 2: rho*=1.51184, f(w)=0.96684 converged after 109 iterations Reference 3: rho*=2.11816, f(w)=0.68305 converged after 14 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 4: rho*=2.10823, f(w)=0.96845 converged after 112 iterations low weight, neglected in multi-reference treatment Reference 5: rho*=2.12125, f(w)=0.68298 converged after 13 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 6: rho*=2.13003, f(w)=0.93747 converged after 65 iterations Warning: reference structure has lower weight than 10 of the secondaries Multi-ref( 5): D(W)=0.03773, F(W)=0.30400 converged after 222 iterations 4 reference structures have low weight (<35.0% of 19.6%); discarded Multi-ref( 2): D(W)=0.03774, F(W)=0.30380 converged after 202 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.49467 1.54393 0.07200 0.96776 0.98073 0.98073 2 0.50533 1.51184 0.07001 0.96684 0.98018 0.98018 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 0 0 0 0 0 0 0 2 0 0 0 3. C 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 0 0 1 0 0 0 0 5. C 0 0 0 1 0 2 0 0 0 0 0 1 0 0 0 0 0 6. C 0 0 0 0 2 0 1 0 0 0 1 0 0 0 0 0 0 7. C 0 0 0 0 0 1 0 2 0 1 0 0 0 0 0 0 0 8. C 0 0 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 14. O 0 2 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 34.12 2* 32.47 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8) 3 3.33 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 3 4 2.24 C 2- C 3, ( C 2- O 14), ( C 3- C 4), O 14 5 2.10 C 2- C 3, ( C 2- O 14), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 14 6 2.08 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5 7 (2) 1.75 ( C 2- C 3), C 2- O 14, C 3, ( O 14) 8 (2) 1.72 ( C 2- C 3), C 2- O 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 3, ( O 14) 9 1.62 ( C 3- C 4), C 3- C 8, ( C 7- C 8), C 7 10 (2) 1.41 ( C 1- C 2), C 2- O 14, C 1, ( O 14) 11 (2) 1.38 ( C 1- C 2), C 2- O 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 1, ( O 14) 12 1.10 ( C 3- C 4), C 3- C 8, ( C 7- C 8), C 4 13 0.67 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 14 0.58 C 1- C 2, ( C 1- H 16), ( C 2- O 14), O 14 15 0.58 C 1- C 2, ( C 1- H 17), ( C 2- O 14), O 14 16 0.57 C 1- C 2, ( C 1- H 16), ( C 2- O 14), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 14 17 0.57 C 1- C 2, ( C 1- H 17), ( C 2- O 14), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 14 18 0.28 C 2- C 3, ( C 2- O 14), ( C 3- C 4), C 4 19 0.26 C 2- C 3, ( C 2- O 14), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 20 0.20 C 1- C 2, ( C 1- H 15), ( C 2- O 14), O 14 21 0.20 ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 6 22 0.20 C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6 23 0.20 ( C 3- C 4), C 3- C 8, ( C 8- H 9), C 4 24 0.20 C 1- C 2, ( C 1- H 15), ( C 2- O 14), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 14 25 0.20 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 9), C 4 26 0.19 ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 6 27 0.19 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 8- H 9), C 6 28 0.19 ( C 4- C 5), C 5- C 6, ( C 6- H 11), H 11 29 0.19 ( C 3- C 4), C 3- C 8, C 6- C 7, ( C 6- H 11), ( C 7- C 8), H 11 30 0.19 ( C 5- C 6), C 6- C 7, ( C 7- H 10), C 5 31 0.18 C 1- C 2, ( C 1- H 16), ( C 2- O 14), H 16 32 0.18 C 1- C 2, ( C 1- H 17), ( C 2- O 14), H 17 33 0.18 C 3- C 4, ( C 3- C 8), ( C 4- H 13), C 8 34 0.18 C 1- C 2, ( C 1- H 16), ( C 2- O 14), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 16 35 0.18 C 1- C 2, ( C 1- H 17), ( C 2- O 14), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 17 36 0.18 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), C 5 37 0.18 ( C 4- C 5), C 5- C 6, ( C 6- H 11), C 4 38 0.18 C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 39 0.18 ( C 3- C 4), C 3- C 8, C 6- C 7, ( C 6- H 11), ( C 7- C 8), C 4 40 0.18 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 41 0.18 C 6- C 7, ( C 6- H 11), ( C 7- C 8), H 11 42 0.17 C 5- C 6, ( C 5- H 12), ( C 6- C 7), C 7 43 0.17 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 11), ( C 7- C 8), ( C 7- C 8), H 11 44 0.17 ( C 3- C 4), C 4- C 5, ( C 5- H 12), C 3 45 0.17 ( C 3- C 8), C 7- C 8, ( C 7- H 10), C 3 46 0.17 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 12), C 6- C 7, ( C 7- C 8), C 3 47 0.17 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- H 12), ( C 7- C 8), C 7 48 0.16 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- H 10), C 3 49 0.16 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- H 10), H 10 50 0.16 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 11), ( C 7- C 8), ( C 7- C 8), C 8 51 0.16 ( C 1- C 2), C 2- C 3, ( C 3- C 8), C 8 52 0.16 ( C 3- C 8), C 7- C 8, ( C 7- H 10), H 10 53 0.16 C 6- C 7, ( C 6- H 11), ( C 7- C 8), C 8 54 0.16 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 55 0.15 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 8- H 9), H 9 56 0.15 ( C 6- C 7), C 7- C 8, ( C 8- H 9), H 9 57 0.14 ( C 2- C 3), ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 3, C 4 58 0.14 ( C 2- C 3), ( C 3- C 4), C 3, C 4 59 0.13 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- H 12), ( C 7- C 8), H 12 60 0.13 ( C 3- C 8), ( C 8- H 9), C 8, H 9 61 0.13 C 5- C 6, ( C 5- H 12), ( C 6- C 7), H 12 62 0.13 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 9), C 8, H 9 63 0.12 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 64 0.12 C 3- C 4, ( C 3- C 8), ( C 4- H 13), H 13 65 0.12 ( C 5- C 6), C 6- C 7, ( C 7- H 10), H 10 66 0.12 C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 13 67 0.11 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), H 10 68 0.11 ( C 2- C 3), C 3- C 8, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5 69 0.11 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 9), H 9 70 0.11 ( C 3- C 4), C 3- C 8, ( C 8- H 9), H 9 71 0.11 ( C 7- C 8), ( C 7- H 10), C 7, H 10 72 0.10 ( C 2- C 3), C 3- C 8, ( C 7- C 8), C 7 73 0.10 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), ( C 7- H 10), C 7, H 10 74-127 2.56 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0281 1.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0605 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0034 0.0005 1.0100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9429 --- 0.9129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0605 --- 0.0971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0100 0.0813 1.4545 0.0000 0.0000 0.0000 1.4350 0.0000 c 0.0000 0.9129 --- 1.4037 0.0000 0.0000 0.0000 1.3667 0.0000 i 0.0000 0.0971 --- 0.0507 0.0000 0.0000 0.0000 0.0683 0.0000 4. C t 0.0000 0.0000 1.4545 0.0321 1.4749 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4037 --- 1.4269 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0507 --- 0.0480 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4749 0.0332 1.4891 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4269 --- 1.4492 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0480 --- 0.0399 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4891 0.0122 1.4691 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.4492 --- 1.4243 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0399 --- 0.0449 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4691 0.0282 1.4969 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4243 --- 1.4446 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0449 --- 0.0522 0.0000 8. C t 0.0000 0.0000 1.4350 0.0000 0.0000 0.0000 1.4969 0.0275 0.9829 c 0.0000 0.0000 1.3667 0.0000 0.0000 0.0000 1.4446 --- 0.7225 i 0.0000 0.0000 0.0683 0.0000 0.0000 0.0000 0.0522 --- 0.2605 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9829 0.0092 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7225 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2605 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9854 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7443 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2411 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9860 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7466 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2394 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.9857 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7459 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2398 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.9848 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7481 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2367 0.0000 0.0000 0.0000 0.0000 0.0000 14. O t 0.0000 1.9785 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.2948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.6836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9958 0.9848 0.9848 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7347 0.7433 0.7433 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2611 0.2414 0.2414 2. C t 0.0000 0.0000 0.0000 0.0000 1.9785 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.2948 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.6836 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.9848 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7481 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2367 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.9857 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7459 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2398 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7466 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9854 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0076 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 14. O t 0.0000 0.0000 0.0000 0.0000 2.0088 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9687 3.1643 0.8045 2. C 3.9919 3.1506 0.8413 3. C 3.8994 3.6833 0.2161 4. C 3.9142 3.5788 0.3354 5. C 3.9498 3.6220 0.3278 6. C 3.9442 3.6200 0.3242 7. C 3.9514 3.6132 0.3382 8. C 3.9148 3.5338 0.3810 9. H 0.9829 0.7225 0.2605 10. H 0.9854 0.7443 0.2411 11. H 0.9860 0.7466 0.2394 12. H 0.9857 0.7459 0.2398 13. H 0.9848 0.7481 0.2367 14. O 1.9785 1.2948 0.6836 15. H 0.9958 0.7347 0.2611 16. H 0.9848 0.7433 0.2414 17. H 0.9848 0.7433 0.2414 $NRTSTR STR ! Wgt = 34.12% LONE 14 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 END END STR ! Wgt = 32.47% LONE 14 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 END END $END Maximum scratch memory used by NBO was 3174379 words (24.22 MB) Maximum scratch memory used by G09NBO was 127795 words (0.97 MB) Read Unf file /scratch/webmo-13362/286691/Gau-23728.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C8H8O acetophenone NAtoms= 17 NBasis= 151 NBsUse= 151 ICharg= 0 Multip= 1 NE= 64 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 17 LenBuf= 4000 N= 17 0 0 0 0 Recovered energy= -384.895989194 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-9\SP\RB3LYP\6-31G(d)\C8H8O1\BESSELMAN\01-Sep-2018\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C8H8O acetophenone\\0,1\C\C,1,1.52049514\C,2,1.500147926,1,118.9682967 \C,3,1.403457089,2,122.7908738,1,0.,0\C,4,1.394808648,3,120.3846289,2, 180.,0\C,5,1.396130518,4,120.0148696,3,0.,0\C,6,1.398507347,5,120.0012 759,4,0.,0\C,3,1.404348489,4,119.1013163,5,0.,0\H,8,1.08529005,3,118.0 737091,4,180.,0\H,7,1.086839607,8,119.9899836,3,180.,0\H,6,1.086997556 ,7,120.0401267,8,180.,0\H,5,1.08674525,6,120.1071568,7,180.,0\H,4,1.08 5877797,3,120.2946446,8,180.,0\O,2,1.221950628,3,120.6451131,4,180.,0\ H,1,1.09116457,2,108.6732215,3,180.,0\H,1,1.09682102,2,111.0606407,3,- 59.65254567,0\H,1,1.09682102,2,111.0606407,3,59.65254567,0\\Version=EM 64L-G09RevD.01\State=1-A'\HF=-384.8959892\RMSD=8.274e-09\Dipole=1.1285 859,0.,-0.3415069\Quadrupole=-3.3339835,-1.9336565,5.2676399,0.,1.5319 561,0.\PG=CS [SG(C8H6O1),X(H2)]\\@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 3 minutes 27.7 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Sep 1 07:12:57 2018.