Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/608880/Gau-5648.inp" -scrdir="/scratch/webmo-5066/608880/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5649. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 3-Mar-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------------------------- 1-(4-Hydroxyphenyl)ethanone --------------------------- 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 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 O 6 B10 5 A9 4 D8 0 H 11 B11 6 A10 5 D9 0 H 5 B12 4 A11 3 D10 0 H 4 B13 5 A12 6 D11 0 O 2 B14 1 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.54 B2 1.54 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.5 B11 1.05 B12 1.09 B13 1.09 B14 1.275 B15 1.09 B16 1.09 B17 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 109.47122 A15 109.47122 A16 109.47122 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 -180. D14 -60. D15 60. 3 tetrahedral angles replaced. 3 tetrahedral angles replaced. 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 1.540000 3 6 0 1.333679 0.000000 2.310000 4 6 0 2.567332 0.000000 1.597750 5 6 0 3.800985 0.000000 2.310000 6 6 0 3.800985 0.000000 3.734500 7 6 0 2.567332 -0.000000 4.446750 8 6 0 1.333679 -0.000000 3.734500 9 1 0 0.389711 -0.000000 4.279500 10 1 0 2.567332 -0.000000 5.536750 11 8 0 5.100024 0.000000 4.484500 12 1 0 5.100024 -0.000000 5.534500 13 1 0 4.744953 0.000000 1.765000 14 1 0 2.567332 0.000000 0.507750 15 8 0 -1.104182 -0.000000 2.177500 16 1 0 -1.027662 0.000000 -0.363333 17 1 0 0.513831 0.889981 -0.363333 18 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 C 3.023905 2.567982 1.424500 0.000000 5 C 4.447875 3.878194 2.467306 1.424500 0.000000 6 C 5.328600 4.389000 2.849000 2.467306 1.424500 7 C 5.134665 3.878194 2.467306 2.849000 2.467306 8 C 3.965500 2.567982 1.424500 2.467306 2.849000 9 H 4.297208 2.767081 2.184034 3.454536 3.939000 10 H 6.103015 4.750285 3.454536 3.939000 3.454536 11 O 6.791243 5.889000 4.349000 3.840293 2.532973 12 H 7.526017 6.478138 4.958100 4.681082 3.476334 13 H 5.062589 4.750285 3.454536 2.184034 1.090000 14 H 2.617060 2.767081 2.184034 1.090000 2.184034 15 O 2.441460 1.275000 2.441460 3.717006 4.906957 16 H 1.090000 2.163046 3.566881 4.095098 5.519289 17 H 1.090000 2.163046 2.934438 2.975699 4.329453 18 H 1.090000 2.163046 2.934438 2.975699 4.329453 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 H 3.454536 2.184034 1.090000 0.000000 10 H 2.184034 1.090000 2.184034 2.514500 0.000000 11 O 1.500000 2.532973 3.840293 4.714771 2.742582 12 H 2.219797 2.756397 4.174368 4.874635 2.532692 13 H 2.184034 3.454536 3.939000 5.029000 4.355242 14 H 3.454536 3.939000 3.454536 4.355242 5.029000 15 O 5.146350 4.316192 2.892649 2.578783 4.976402 16 H 6.333094 6.005072 4.729500 4.854364 6.909050 17 H 5.328198 5.305265 4.272757 4.728993 6.310303 18 H 5.328198 5.305265 4.272757 4.728993 6.310303 11 12 13 14 15 11 O 0.000000 12 H 1.050000 0.000000 13 H 2.742582 3.786186 0.000000 14 H 4.714771 5.628742 2.514500 0.000000 15 O 6.619246 7.054192 5.863663 4.033371 0.000000 16 H 7.813451 8.504879 6.152470 3.699023 2.541985 17 H 6.732512 7.523940 4.819156 2.401608 3.140998 18 H 6.732512 7.523940 4.819156 2.401608 3.140998 16 17 18 16 H 0.000000 17 H 1.779963 0.000000 18 H 1.779963 1.779963 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 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 1.289175 -2.985708 0.000000 2 6 0 -0.044504 -2.215708 0.000000 3 6 0 -0.044504 -0.675708 0.000000 4 6 0 1.189149 0.036542 -0.000000 5 6 0 1.189149 1.461042 -0.000000 6 6 0 -0.044504 2.173292 -0.000000 7 6 0 -1.278157 1.461042 -0.000000 8 6 0 -1.278157 0.036542 -0.000000 9 1 0 -2.222125 -0.508458 0.000000 10 1 0 -2.222125 2.006042 -0.000000 11 8 0 -0.044504 3.673292 -0.000000 12 1 0 -0.953831 4.198292 -0.000000 13 1 0 2.133117 2.006042 -0.000000 14 1 0 2.133117 -0.508458 0.000000 15 8 0 -1.148686 -2.853208 0.000000 16 1 0 1.090000 -4.057356 0.000000 17 1 0 1.860746 -2.722384 -0.889981 18 1 0 1.860746 -2.722384 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5213321 0.7374375 0.6121029 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 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 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 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 **** 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 **** 18 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 124 symmetry adapted cartesian basis functions of A' symmetry. There are 42 symmetry adapted cartesian basis functions of A" symmetry. There are 124 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 469.4804768372 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 166 RedAO= T EigKep= 5.20D-04 NBF= 124 42 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 124 42 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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') (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') (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) = -460.081626283 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0116 ********************************************************************** 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') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18340 -19.13345 -10.28397 -10.27966 -10.21865 Alpha occ. eigenvalues -- -10.21364 -10.21328 -10.21245 -10.21232 -10.19430 Alpha occ. eigenvalues -- -1.00349 -1.00227 -0.85356 -0.76698 -0.75392 Alpha occ. eigenvalues -- -0.72880 -0.62721 -0.61822 -0.55341 -0.53463 Alpha occ. eigenvalues -- -0.48065 -0.46431 -0.45938 -0.44206 -0.43474 Alpha occ. eigenvalues -- -0.41428 -0.40983 -0.39162 -0.37848 -0.36734 Alpha occ. eigenvalues -- -0.35362 -0.34180 -0.32030 -0.26259 -0.24478 Alpha occ. eigenvalues -- -0.23877 Alpha virt. eigenvalues -- -0.05687 -0.02181 0.02890 0.03323 0.07854 Alpha virt. eigenvalues -- 0.10751 0.14129 0.14774 0.14841 0.15966 Alpha virt. eigenvalues -- 0.17069 0.18068 0.18869 0.20305 0.24594 Alpha virt. eigenvalues -- 0.27301 0.30400 0.31065 0.33978 0.34797 Alpha virt. eigenvalues -- 0.48687 0.49481 0.50574 0.50809 0.53694 Alpha virt. eigenvalues -- 0.54007 0.55372 0.56895 0.57306 0.58343 Alpha virt. eigenvalues -- 0.59123 0.59586 0.60714 0.64647 0.65115 Alpha virt. eigenvalues -- 0.66287 0.66502 0.72505 0.74077 0.75328 Alpha virt. eigenvalues -- 0.77189 0.79967 0.82226 0.84407 0.84832 Alpha virt. eigenvalues -- 0.86215 0.87586 0.87802 0.90510 0.92459 Alpha virt. eigenvalues -- 0.94679 0.95478 0.96621 0.97645 1.00620 Alpha virt. eigenvalues -- 1.02390 1.04950 1.08717 1.10330 1.13811 Alpha virt. eigenvalues -- 1.15799 1.20901 1.23466 1.27983 1.32632 Alpha virt. eigenvalues -- 1.34292 1.37102 1.37767 1.41298 1.42978 Alpha virt. eigenvalues -- 1.43626 1.45231 1.45478 1.49249 1.60725 Alpha virt. eigenvalues -- 1.63220 1.65716 1.74241 1.75424 1.75685 Alpha virt. eigenvalues -- 1.76099 1.77533 1.80387 1.84180 1.89469 Alpha virt. eigenvalues -- 1.90925 1.93299 1.93931 1.95836 1.97993 Alpha virt. eigenvalues -- 1.99005 2.02144 2.04104 2.08668 2.10939 Alpha virt. eigenvalues -- 2.14974 2.21481 2.23783 2.24269 2.25221 Alpha virt. eigenvalues -- 2.26122 2.32453 2.34498 2.34942 2.39552 Alpha virt. eigenvalues -- 2.42812 2.49968 2.52870 2.57470 2.59215 Alpha virt. eigenvalues -- 2.60560 2.66919 2.71206 2.77995 2.83943 Alpha virt. eigenvalues -- 2.91287 2.92619 2.94248 3.09293 3.32460 Alpha virt. eigenvalues -- 3.85828 3.94159 4.03555 4.08919 4.11631 Alpha virt. eigenvalues -- 4.19863 4.30635 4.33571 4.48795 4.69907 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18340 -19.13345 -10.28397 -10.27966 -10.21865 1 1 C 1S 0.00000 0.00001 0.00102 0.00000 -0.00004 2 2S 0.00000 0.00012 -0.00017 0.00001 -0.00003 3 2PX -0.00000 0.00003 0.00018 0.00001 0.00002 4 2PY 0.00001 -0.00002 -0.00003 0.00000 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00004 -0.00126 0.00488 -0.00006 0.00024 7 3PX 0.00000 0.00019 -0.00184 -0.00004 -0.00031 8 3PY 0.00002 -0.00098 0.00203 -0.00014 -0.00010 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00000 0.00001 -0.00051 0.00001 0.00002 11 4YY 0.00001 -0.00005 -0.00013 0.00000 -0.00002 12 4ZZ 0.00001 -0.00001 -0.00004 -0.00001 -0.00002 13 4XY 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0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00003 -0.00000 0.00003 0.99303 -0.00014 77 2S -0.00010 -0.00001 0.00005 0.04837 0.00011 78 2PX 0.00005 0.00001 -0.00002 0.00003 -0.00004 79 2PY 0.00038 0.00001 0.00001 0.00046 0.00003 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00029 0.00004 -0.00115 -0.01952 -0.00373 82 3PX -0.00058 0.00067 -0.00094 0.00020 -0.00049 83 3PY -0.00343 -0.00022 0.00067 0.00838 0.00210 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00005 -0.00000 -0.00000 -0.00884 0.00003 86 4YY 0.00032 0.00000 -0.00002 -0.00858 0.00002 87 4ZZ 0.00001 0.00000 -0.00000 -0.00905 0.00003 88 4XY 0.00003 -0.00002 0.00003 -0.00000 -0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00003 0.00000 -0.00001 0.00305 -0.00049 92 2S 0.00022 0.00001 -0.00005 -0.00064 -0.00023 93 2PX -0.00002 -0.00002 0.00002 -0.00029 -0.00003 94 2PY -0.00004 -0.00002 0.00004 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157 4ZZ -0.00475 0.00000 0.00000 0.00000 0.00004 158 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S -0.00007 -0.00054 -0.00010 -0.00000 -0.00000 162 2S 0.00128 0.00006 0.00437 -0.00000 -0.00009 163 17 H 1S 0.00001 0.00006 -0.00000 -0.00004 -0.00000 164 2S 0.00009 0.00206 -0.00006 -0.00094 0.00002 165 18 H 1S 0.00001 0.00006 -0.00000 -0.00004 -0.00000 166 2S 0.00009 0.00206 -0.00006 -0.00094 0.00002 156 157 158 159 160 156 4YY 0.00123 157 4ZZ 0.00006 0.00029 158 4XY 0.00000 -0.00000 0.00126 159 4XZ 0.00000 0.00000 0.00000 0.00143 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00050 161 16 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 162 2S -0.00004 -0.00001 0.00006 -0.00000 -0.00000 163 17 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 164 2S -0.00000 0.00000 0.00000 -0.00001 -0.00000 165 18 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 166 2S -0.00000 0.00000 0.00000 -0.00001 -0.00000 161 162 163 164 165 161 16 H 1S 0.20901 162 2S 0.09289 0.11631 163 17 H 1S -0.00040 -0.00481 0.21107 164 2S -0.00572 -0.01088 0.10099 0.12819 165 18 H 1S -0.00040 -0.00481 -0.00035 -0.00581 0.21107 166 2S -0.00572 -0.01088 -0.00581 -0.01591 0.10099 166 166 2S 0.12819 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.67887 3 2PX 0.70259 4 2PY 0.72280 5 2PZ 0.71957 6 3S 0.64910 7 3PX 0.32926 8 3PY 0.36098 9 3PZ 0.34945 10 4XX -0.00315 11 4YY 0.00644 12 4ZZ 0.00691 13 4XY 0.00610 14 4XZ 0.00896 15 4YZ 0.00246 16 2 C 1S 1.99214 17 2S 0.73249 18 2PX 0.72185 19 2PY 0.72079 20 2PZ 0.45206 21 3S 0.44732 22 3PX 0.05474 23 3PY 0.14044 24 3PZ 0.30584 25 4XX 0.01250 26 4YY 0.00714 27 4ZZ -0.02587 28 4XY 0.02484 29 4XZ 0.01117 30 4YZ 0.00686 31 3 C 1S 1.99190 32 2S 0.70805 33 2PX 0.75120 34 2PY 0.71472 35 2PZ 0.59100 36 3S 0.50935 37 3PX 0.07516 38 3PY 0.15916 39 3PZ 0.42663 40 4XX 0.00235 41 4YY 0.00486 42 4ZZ -0.02297 43 4XY 0.01167 44 4XZ 0.00571 45 4YZ 0.00304 46 4 C 1S 1.99192 47 2S 0.71077 48 2PX 0.75117 49 2PY 0.74471 50 2PZ 0.54764 51 3S 0.54939 52 3PX 0.23997 53 3PY 0.20616 54 3PZ 0.43046 55 4XX 0.00975 56 4YY 0.00321 57 4ZZ -0.02483 58 4XY 0.01314 59 4XZ 0.00284 60 4YZ 0.00539 61 5 C 1S 1.99185 62 2S 0.70582 63 2PX 0.73662 64 2PY 0.74134 65 2PZ 0.58579 66 3S 0.53880 67 3PX 0.20517 68 3PY 0.20366 69 3PZ 0.44912 70 4XX 0.00871 71 4YY 0.00325 72 4ZZ -0.02450 73 4XY 0.01333 74 4XZ 0.00286 75 4YZ 0.00437 76 6 C 1S 1.99199 77 2S 0.72285 78 2PX 0.78943 79 2PY 0.56939 80 2PZ 0.57397 81 3S 0.45805 82 3PX 0.09701 83 3PY 0.03272 84 3PZ 0.37503 85 4XX 0.00338 86 4YY 0.00746 87 4ZZ -0.02485 88 4XY 0.01609 89 4XZ 0.00621 90 4YZ 0.01082 91 7 C 1S 1.99186 92 2S 0.70534 93 2PX 0.73254 94 2PY 0.74414 95 2PZ 0.58574 96 3S 0.53327 97 3PX 0.18994 98 3PY 0.23166 99 3PZ 0.46107 100 4XX 0.00900 101 4YY 0.00314 102 4ZZ -0.02468 103 4XY 0.01359 104 4XZ 0.00277 105 4YZ 0.00430 106 8 C 1S 1.99193 107 2S 0.71324 108 2PX 0.75892 109 2PY 0.74711 110 2PZ 0.53517 111 3S 0.55793 112 3PX 0.25852 113 3PY 0.18823 114 3PZ 0.40154 115 4XX 0.01005 116 4YY 0.00280 117 4ZZ -0.02458 118 4XY 0.01283 119 4XZ 0.00291 120 4YZ 0.00521 121 9 H 1S 0.52323 122 2S 0.30347 123 10 H 1S 0.52956 124 2S 0.33403 125 11 O 1S 1.99248 126 2S 0.89849 127 2PX 0.92555 128 2PY 0.80737 129 2PZ 1.12343 130 3S 1.04304 131 3PX 0.60005 132 3PY 0.51852 133 3PZ 0.76063 134 4XX 0.00770 135 4YY 0.01429 136 4ZZ -0.01736 137 4XY 0.00542 138 4XZ 0.00108 139 4YZ 0.00247 140 12 H 1S 0.43703 141 2S 0.15864 142 13 H 1S 0.52594 143 2S 0.31889 144 14 H 1S 0.53031 145 2S 0.32206 146 15 O 1S 1.99258 147 2S 0.91477 148 2PX 0.95745 149 2PY 1.07739 150 2PZ 0.79325 151 3S 1.06196 152 3PX 0.50283 153 3PY 0.63861 154 3PZ 0.54532 155 4XX -0.00346 156 4YY -0.01204 157 4ZZ -0.00924 158 4XY 0.00761 159 4XZ 0.00680 160 4YZ 0.00239 161 16 H 1S 0.52088 162 2S 0.29157 163 17 H 1S 0.52336 164 2S 0.30348 165 18 H 1S 0.52336 166 2S 0.30348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.348668 0.312486 -0.107874 -0.007881 -0.000028 -0.000023 2 C 0.312486 4.603460 0.284999 -0.034999 0.003545 0.000008 3 C -0.107874 0.284999 4.992840 0.487647 -0.019852 -0.029999 4 C -0.007881 -0.034999 0.487647 5.034593 0.500668 -0.018528 5 C -0.000028 0.003545 -0.019852 0.500668 4.965208 0.524563 6 C -0.000023 0.000008 -0.029999 -0.018528 0.524563 4.530017 7 C -0.000050 0.005708 -0.026421 -0.033326 -0.056532 0.477672 8 C 0.007985 -0.027162 0.484840 -0.072637 -0.032279 -0.008753 9 H 0.000458 -0.006877 -0.036235 0.005044 0.000231 0.002662 10 H 0.000001 -0.000087 0.003071 0.000438 0.004623 -0.041202 11 O -0.000000 0.000000 0.000005 0.002149 -0.037029 0.241321 12 H 0.000000 -0.000000 -0.000009 -0.000085 0.002727 -0.017488 13 H 0.000006 -0.000070 0.003385 -0.039574 0.350254 -0.034019 14 H 0.007706 -0.011431 -0.034787 0.354495 -0.040016 0.003327 15 O -0.082180 0.532079 -0.078618 0.003390 -0.000043 -0.000013 16 H 0.353597 -0.018731 0.004425 0.000114 -0.000000 0.000000 17 H 0.349705 -0.019308 0.002212 0.000091 0.000071 0.000003 18 H 0.349705 -0.019308 0.002212 0.000091 0.000071 0.000003 7 8 9 10 11 12 1 C -0.000050 0.007985 0.000458 0.000001 -0.000000 0.000000 2 C 0.005708 -0.027162 -0.006877 -0.000087 0.000000 -0.000000 3 C -0.026421 0.484840 -0.036235 0.003071 0.000005 -0.000009 4 C -0.033326 -0.072637 0.005044 0.000438 0.002149 -0.000085 5 C -0.056532 -0.032279 0.000231 0.004623 -0.037029 0.002727 6 C 0.477672 -0.008753 0.002662 -0.041202 0.241321 -0.017488 7 C 5.104225 0.431465 -0.036090 0.354093 -0.042566 -0.001112 8 C 0.431465 5.053191 0.351581 -0.036667 0.003485 0.000305 9 H -0.036090 0.351581 0.536632 -0.004137 -0.000030 -0.000002 10 H 0.354093 -0.036667 -0.004137 0.584870 -0.004978 0.003681 11 O -0.042566 0.003485 -0.000030 -0.004978 8.301416 0.220109 12 H -0.001112 0.000305 -0.000002 0.003681 0.220109 0.387708 13 H 0.005596 0.000087 0.000012 -0.000132 -0.000704 -0.000170 14 H 0.000211 0.005012 -0.000138 0.000010 -0.000026 0.000002 15 O 0.000818 0.002014 0.013628 0.000003 -0.000000 0.000000 16 H 0.000001 -0.000091 -0.000011 -0.000000 -0.000000 -0.000000 17 H -0.000005 -0.000284 -0.000014 -0.000000 0.000000 -0.000000 18 H -0.000005 -0.000284 -0.000014 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000006 0.007706 -0.082180 0.353597 0.349705 0.349705 2 C -0.000070 -0.011431 0.532079 -0.018731 -0.019308 -0.019308 3 C 0.003385 -0.034787 -0.078618 0.004425 0.002212 0.002212 4 C -0.039574 0.354495 0.003390 0.000114 0.000091 0.000091 5 C 0.350254 -0.040016 -0.000043 -0.000000 0.000071 0.000071 6 C -0.034019 0.003327 -0.000013 0.000000 0.000003 0.000003 7 C 0.005596 0.000211 0.000818 0.000001 -0.000005 -0.000005 8 C 0.000087 0.005012 0.002014 -0.000091 -0.000284 -0.000284 9 H 0.000012 -0.000138 0.013628 -0.000011 -0.000014 -0.000014 10 H -0.000132 0.000010 0.000003 -0.000000 -0.000000 -0.000000 11 O -0.000704 -0.000026 -0.000000 -0.000000 0.000000 0.000000 12 H -0.000170 0.000002 0.000000 -0.000000 -0.000000 -0.000000 13 H 0.564829 -0.004661 0.000000 -0.000000 -0.000004 -0.000004 14 H -0.004661 0.569812 0.000058 -0.000076 0.001437 0.001437 15 O 0.000000 0.000058 8.076570 0.005736 0.001386 0.001386 16 H -0.000000 -0.000076 0.005736 0.511099 -0.021807 -0.021807 17 H -0.000004 0.001437 0.001386 -0.021807 0.541231 -0.027876 18 H -0.000004 0.001437 0.001386 -0.021807 -0.027876 0.541231 Mulliken charges: 1 1 C -0.532282 2 C 0.395688 3 C 0.068158 4 C -0.181691 5 C -0.166181 6 C 0.370448 7 C -0.183682 8 C -0.161809 9 H 0.173302 10 H 0.136413 11 O -0.683153 12 H 0.404334 13 H 0.155168 14 H 0.147628 15 O -0.476215 16 H 0.187550 17 H 0.173162 18 H 0.173162 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001592 2 C 0.395688 3 C 0.068158 4 C -0.034063 5 C -0.011013 6 C 0.370448 7 C -0.047269 8 C 0.011493 11 O -0.278819 15 O -0.476215 Electronic spatial extent (au): = 1758.6511 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9975 Y= 2.0556 Z= 0.0000 Tot= 2.2848 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.9867 YY= -58.8370 ZZ= -59.8680 XY= -14.6428 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9105 YY= -1.9397 ZZ= -2.9708 XY= -14.6428 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1906 YYY= 43.3016 ZZZ= 0.0000 XYY= -8.8792 XXY= 18.1640 XXZ= 0.0000 XZZ= -0.6272 YZZ= -3.7459 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -421.7059 YYYY= -1611.1530 ZZZZ= -64.3331 XXXY= 34.1038 XXXZ= 0.0000 YYYX= -153.2776 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -333.4029 XXZZ= -89.1429 YYZZ= -299.4907 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 14.7689 N-N= 4.694804768372D+02 E-N=-2.009923574377D+03 KE= 4.547973019113D+02 Symmetry A' KE= 4.381637038682D+02 Symmetry A" KE= 1.663359804302D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.183396 29.031482 2 O -19.133454 29.029599 3 O -10.283969 15.889789 4 O -10.279664 15.889556 5 O -10.218649 15.882027 6 O -10.213636 15.882801 7 O -10.213284 15.878362 8 O -10.212446 15.882466 9 O -10.212322 15.887470 10 O -10.194299 15.881180 11 O -1.003487 2.546481 12 O -1.002268 2.584383 13 O -0.853557 1.539411 14 O -0.766978 1.603463 15 O -0.753917 1.603885 16 O -0.728803 1.539997 17 O -0.627211 1.592402 18 O -0.618224 1.506863 19 O -0.553410 1.397495 20 O -0.534627 1.649634 21 O -0.480652 1.452185 22 O -0.464313 1.540988 23 O -0.459380 1.371217 24 O -0.442060 0.993811 25 O -0.434743 1.207545 26 O -0.414285 1.492118 27 O -0.409830 1.676895 28 O -0.391623 1.189391 29 O -0.378484 1.714759 30 O -0.367341 1.635410 31 O -0.353615 1.595246 32 O -0.341802 1.983147 33 O -0.320300 1.786244 34 O -0.262594 1.121239 35 O -0.244779 2.308841 36 O -0.238775 1.630868 37 V -0.056874 1.729749 38 V -0.021813 1.357565 39 V 0.028896 1.564304 40 V 0.033233 1.748387 41 V 0.078538 1.217548 42 V 0.107508 1.128902 43 V 0.141294 1.057887 44 V 0.147741 1.704995 45 V 0.148406 1.045813 46 V 0.159661 1.553689 47 V 0.170694 1.108918 48 V 0.180676 1.895165 49 V 0.188690 1.293938 50 V 0.203049 2.059040 51 V 0.245936 1.846713 52 V 0.273006 1.792990 53 V 0.303995 1.708157 54 V 0.310652 1.788158 55 V 0.339778 2.182346 56 V 0.347973 1.935655 57 V 0.486871 2.028434 58 V 0.494810 2.026675 59 V 0.505741 2.466643 60 V 0.508093 1.999426 61 V 0.536940 1.919358 62 V 0.540065 1.925893 63 V 0.553723 2.348959 64 V 0.568947 1.983051 65 V 0.573060 2.492820 66 V 0.583431 1.999762 67 V 0.591228 2.167148 68 V 0.595858 2.014684 69 V 0.607141 1.976663 70 V 0.646468 2.209725 71 V 0.651154 3.144158 72 V 0.662866 2.403565 73 V 0.665024 2.184138 74 V 0.725054 2.146955 75 V 0.740775 2.251517 76 V 0.753283 2.596406 77 V 0.771895 2.298217 78 V 0.799668 2.832778 79 V 0.822263 2.727157 80 V 0.844069 2.558564 81 V 0.848319 2.507034 82 V 0.862152 2.677171 83 V 0.875860 2.612659 84 V 0.878018 2.666284 85 V 0.905105 2.320729 86 V 0.924593 2.463563 87 V 0.946792 3.406119 88 V 0.954775 2.577506 89 V 0.966214 2.504794 90 V 0.976454 2.406368 91 V 1.006196 2.401462 92 V 1.023904 3.383801 93 V 1.049503 2.724145 94 V 1.087166 2.526688 95 V 1.103301 2.672783 96 V 1.138111 2.335768 97 V 1.157990 2.409248 98 V 1.209012 2.881583 99 V 1.234660 2.383344 100 V 1.279826 2.715878 101 V 1.326315 2.453371 102 V 1.342915 2.774958 103 V 1.371018 2.498086 104 V 1.377673 2.706149 105 V 1.412980 2.561673 106 V 1.429781 2.601112 107 V 1.436263 2.602457 108 V 1.452311 2.689347 109 V 1.454776 2.638562 110 V 1.492487 2.677656 111 V 1.607248 2.927541 112 V 1.632196 2.859817 113 V 1.657162 3.097947 114 V 1.742406 3.126454 115 V 1.754242 3.162997 116 V 1.756847 2.811642 117 V 1.760987 2.836709 118 V 1.775334 3.105809 119 V 1.803869 3.215414 120 V 1.841801 2.963540 121 V 1.894685 3.174483 122 V 1.909247 3.172765 123 V 1.932987 3.317622 124 V 1.939311 3.107973 125 V 1.958359 3.285718 126 V 1.979927 3.316782 127 V 1.990051 3.559860 128 V 2.021439 3.425654 129 V 2.041036 3.240776 130 V 2.086677 3.521655 131 V 2.109389 3.308036 132 V 2.149739 3.548679 133 V 2.214811 3.523260 134 V 2.237828 3.593534 135 V 2.242687 3.699474 136 V 2.252209 3.513868 137 V 2.261224 3.514194 138 V 2.324534 3.699301 139 V 2.344982 3.889616 140 V 2.349416 3.608232 141 V 2.395523 3.661628 142 V 2.428122 4.102340 143 V 2.499684 4.137372 144 V 2.528704 3.763495 145 V 2.574698 4.301636 146 V 2.592145 4.100339 147 V 2.605596 3.879962 148 V 2.669190 4.288881 149 V 2.712056 4.457155 150 V 2.779950 4.483771 151 V 2.839433 4.565350 152 V 2.912874 4.584669 153 V 2.926195 4.604903 154 V 2.942477 4.858526 155 V 3.092926 4.902651 156 V 3.324597 5.119921 157 V 3.858283 10.601790 158 V 3.941585 10.288044 159 V 4.035547 10.182170 160 V 4.089193 10.153151 161 V 4.116308 10.283035 162 V 4.198625 10.297201 163 V 4.306346 10.128519 164 V 4.335712 10.251037 165 V 4.487949 10.300340 166 V 4.699073 10.441125 Total kinetic energy from orbitals= 4.547973019113D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: 1-(4-Hydroxyphenyl)ethanone Storage needed: 83824 in NPA, 111061 in NBO ( 104855800 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99937 -10.06589 2 C 1 S Val( 2S) 1.13248 -0.28433 3 C 1 S Ryd( 3S) 0.00027 1.29220 4 C 1 S Ryd( 4S) 0.00001 4.21702 5 C 1 px Val( 2p) 1.14327 -0.10070 6 C 1 px Ryd( 3p) 0.00126 0.54394 7 C 1 py Val( 2p) 1.23645 -0.10265 8 C 1 py Ryd( 3p) 0.00193 0.71991 9 C 1 pz Val( 2p) 1.24376 -0.10050 10 C 1 pz Ryd( 3p) 0.00009 0.62103 11 C 1 dxy Ryd( 3d) 0.00068 2.12797 12 C 1 dxz Ryd( 3d) 0.00083 2.10263 13 C 1 dyz Ryd( 3d) 0.00033 1.82386 14 C 1 dx2y2 Ryd( 3d) 0.00066 2.19509 15 C 1 dz2 Ryd( 3d) 0.00067 2.13286 16 C 2 S Cor( 1S) 1.99933 -10.16732 17 C 2 S Val( 2S) 0.88310 -0.20549 18 C 2 S Ryd( 3S) 0.00364 1.19368 19 C 2 S Ryd( 4S) 0.00014 3.82860 20 C 2 px Val( 2p) 0.84297 -0.02518 21 C 2 px Ryd( 3p) 0.01460 0.92137 22 C 2 py Val( 2p) 0.93774 -0.03277 23 C 2 py Ryd( 3p) 0.00728 0.77520 24 C 2 pz Val( 2p) 0.74477 -0.11581 25 C 2 pz Ryd( 3p) 0.00151 0.62514 26 C 2 dxy Ryd( 3d) 0.00162 2.49754 27 C 2 dxz Ryd( 3d) 0.00111 2.09133 28 C 2 dyz Ryd( 3d) 0.00068 1.93454 29 C 2 dx2y2 Ryd( 3d) 0.00238 2.46477 30 C 2 dz2 Ryd( 3d) 0.00027 2.31439 31 C 3 S Cor( 1S) 1.99896 -10.06960 32 C 3 S Val( 2S) 0.92314 -0.17767 33 C 3 S Ryd( 3S) 0.00103 1.01689 34 C 3 S Ryd( 4S) 0.00004 4.21773 35 C 3 px Val( 2p) 1.08967 -0.06242 36 C 3 px Ryd( 3p) 0.00546 1.08494 37 C 3 py Val( 2p) 1.08454 -0.07507 38 C 3 py Ryd( 3p) 0.00502 1.17646 39 C 3 pz Val( 2p) 1.05639 -0.11397 40 C 3 pz Ryd( 3p) 0.00049 0.69509 41 C 3 dxy Ryd( 3d) 0.00068 2.46901 42 C 3 dxz Ryd( 3d) 0.00053 1.90821 43 C 3 dyz Ryd( 3d) 0.00031 1.87222 44 C 3 dx2y2 Ryd( 3d) 0.00081 2.40681 45 C 3 dz2 Ryd( 3d) 0.00036 2.30689 46 C 4 S Cor( 1S) 1.99909 -10.07545 47 C 4 S Val( 2S) 0.96781 -0.19554 48 C 4 S Ryd( 3S) 0.00044 1.18682 49 C 4 S Ryd( 4S) 0.00004 4.03418 50 C 4 px Val( 2p) 1.16164 -0.06724 51 C 4 px Ryd( 3p) 0.00447 1.00306 52 C 4 py Val( 2p) 1.08453 -0.06229 53 C 4 py Ryd( 3p) 0.00322 0.88252 54 C 4 pz Val( 2p) 0.97277 -0.12132 55 C 4 pz Ryd( 3p) 0.00041 0.61644 56 C 4 dxy Ryd( 3d) 0.00085 2.34492 57 C 4 dxz Ryd( 3d) 0.00033 1.82331 58 C 4 dyz Ryd( 3d) 0.00054 1.87217 59 C 4 dx2y2 Ryd( 3d) 0.00066 2.39855 60 C 4 dz2 Ryd( 3d) 0.00045 2.27586 61 C 5 S Cor( 1S) 1.99902 -10.07314 62 C 5 S Val( 2S) 0.97953 -0.20508 63 C 5 S Ryd( 3S) 0.00068 1.12663 64 C 5 S Ryd( 4S) 0.00003 4.07913 65 C 5 px Val( 2p) 1.16671 -0.07726 66 C 5 px Ryd( 3p) 0.00469 0.99277 67 C 5 py Val( 2p) 1.09056 -0.06103 68 C 5 py Ryd( 3p) 0.00417 0.81328 69 C 5 pz Val( 2p) 1.03620 -0.12112 70 C 5 pz Ryd( 3p) 0.00064 0.61630 71 C 5 dxy Ryd( 3d) 0.00089 2.33848 72 C 5 dxz Ryd( 3d) 0.00041 1.81685 73 C 5 dyz Ryd( 3d) 0.00042 1.87696 74 C 5 dx2y2 Ryd( 3d) 0.00057 2.36221 75 C 5 dz2 Ryd( 3d) 0.00046 2.27995 76 C 6 S Cor( 1S) 1.99862 -10.15670 77 C 6 S Val( 2S) 0.88361 -0.20013 78 C 6 S Ryd( 3S) 0.00068 1.06066 79 C 6 S Ryd( 4S) 0.00008 4.10920 80 C 6 px Val( 2p) 1.06538 -0.06034 81 C 6 px Ryd( 3p) 0.00534 0.86702 82 C 6 py Val( 2p) 0.73012 -0.06269 83 C 6 py Ryd( 3p) 0.00643 0.90549 84 C 6 pz Val( 2p) 0.96660 -0.12735 85 C 6 pz Ryd( 3p) 0.00059 0.64060 86 C 6 dxy Ryd( 3d) 0.00111 2.39501 87 C 6 dxz Ryd( 3d) 0.00061 1.88424 88 C 6 dyz Ryd( 3d) 0.00160 1.86904 89 C 6 dx2y2 Ryd( 3d) 0.00155 2.36485 90 C 6 dz2 Ryd( 3d) 0.00049 2.27392 91 C 7 S Cor( 1S) 1.99903 -10.07190 92 C 7 S Val( 2S) 0.98219 -0.20738 93 C 7 S Ryd( 3S) 0.00058 1.08088 94 C 7 S Ryd( 4S) 0.00005 4.12619 95 C 7 px Val( 2p) 1.15978 -0.07697 96 C 7 px Ryd( 3p) 0.00401 1.00057 97 C 7 py Val( 2p) 1.09759 -0.06498 98 C 7 py Ryd( 3p) 0.00439 0.80502 99 C 7 pz Val( 2p) 1.04371 -0.12328 100 C 7 pz Ryd( 3p) 0.00050 0.61442 101 C 7 dxy Ryd( 3d) 0.00087 2.34235 102 C 7 dxz Ryd( 3d) 0.00039 1.81658 103 C 7 dyz Ryd( 3d) 0.00043 1.87525 104 C 7 dx2y2 Ryd( 3d) 0.00060 2.36266 105 C 7 dz2 Ryd( 3d) 0.00047 2.27560 106 C 8 S Cor( 1S) 1.99909 -10.06991 107 C 8 S Val( 2S) 0.97307 -0.19030 108 C 8 S Ryd( 3S) 0.00058 1.14321 109 C 8 S Ryd( 4S) 0.00004 4.08683 110 C 8 px Val( 2p) 1.17144 -0.06205 111 C 8 px Ryd( 3p) 0.00511 0.99940 112 C 8 py Val( 2p) 1.07736 -0.05090 113 C 8 py Ryd( 3p) 0.00514 0.85525 114 C 8 pz Val( 2p) 0.93688 -0.11220 115 C 8 pz Ryd( 3p) 0.00036 0.61905 116 C 8 dxy Ryd( 3d) 0.00082 2.34938 117 C 8 dxz Ryd( 3d) 0.00034 1.82878 118 C 8 dyz Ryd( 3d) 0.00052 1.87892 119 C 8 dx2y2 Ryd( 3d) 0.00068 2.39232 120 C 8 dz2 Ryd( 3d) 0.00044 2.27935 121 H 9 S Val( 1S) 0.73378 0.10353 122 H 9 S Ryd( 2S) 0.00177 0.58328 123 H 10 S Val( 1S) 0.75676 0.07271 124 H 10 S Ryd( 2S) 0.00087 0.56345 125 O 11 S Cor( 1S) 1.99983 -19.02200 126 O 11 S Val( 2S) 1.71786 -0.90484 127 O 11 S Ryd( 3S) 0.00046 1.70274 128 O 11 S Ryd( 4S) 0.00003 3.55869 129 O 11 px Val( 2p) 1.66884 -0.30826 130 O 11 px Ryd( 3p) 0.00084 1.25153 131 O 11 py Val( 2p) 1.43893 -0.29328 132 O 11 py Ryd( 3p) 0.00115 1.10980 133 O 11 pz Val( 2p) 1.89537 -0.30250 134 O 11 pz Ryd( 3p) 0.00064 0.94469 135 O 11 dxy Ryd( 3d) 0.00114 2.17421 136 O 11 dxz Ryd( 3d) 0.00105 1.75944 137 O 11 dyz Ryd( 3d) 0.00044 1.89846 138 O 11 dx2y2 Ryd( 3d) 0.00134 2.39995 139 O 11 dz2 Ryd( 3d) 0.00088 2.11942 140 H 12 S Val( 1S) 0.49727 0.04357 141 H 12 S Ryd( 2S) 0.00126 0.64169 142 H 13 S Val( 1S) 0.74199 0.08855 143 H 13 S Ryd( 2S) 0.00105 0.56475 144 H 14 S Val( 1S) 0.75424 0.07675 145 H 14 S Ryd( 2S) 0.00079 0.62112 146 O 15 S Cor( 1S) 1.99983 -18.88269 147 O 15 S Val( 2S) 1.72596 -0.88963 148 O 15 S Ryd( 3S) 0.00034 1.75909 149 O 15 S Ryd( 4S) 0.00005 3.55117 150 O 15 px Val( 2p) 1.64645 -0.27094 151 O 15 px Ryd( 3p) 0.00070 1.20878 152 O 15 py Val( 2p) 1.81188 -0.25349 153 O 15 py Ryd( 3p) 0.00174 1.19769 154 O 15 pz Val( 2p) 1.35917 -0.22808 155 O 15 pz Ryd( 3p) 0.00039 1.01691 156 O 15 dxy Ryd( 3d) 0.00352 2.26304 157 O 15 dxz Ryd( 3d) 0.00273 1.85365 158 O 15 dyz Ryd( 3d) 0.00094 1.83615 159 O 15 dx2y2 Ryd( 3d) 0.00340 2.10810 160 O 15 dz2 Ryd( 3d) 0.00105 2.02641 161 H 16 S Val( 1S) 0.73526 0.09712 162 H 16 S Ryd( 2S) 0.00156 0.63626 163 H 17 S Val( 1S) 0.75130 0.07004 164 H 17 S Ryd( 2S) 0.00087 0.65811 165 H 18 S Val( 1S) 0.75130 0.07004 166 H 18 S Ryd( 2S) 0.00087 0.65811 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.76206 1.99937 4.75596 0.00674 6.76206 C 2 0.55886 1.99933 3.40858 0.03323 5.44114 C 3 -0.16741 1.99896 4.15374 0.01471 6.16741 C 4 -0.19724 1.99909 4.18675 0.01140 6.19724 C 5 -0.28498 1.99902 4.27300 0.01296 6.28498 C 6 0.33719 1.99862 3.64570 0.01848 5.66281 C 7 -0.29459 1.99903 4.28327 0.01228 6.29459 C 8 -0.17188 1.99909 4.15875 0.01404 6.17188 H 9 0.26445 0.00000 0.73378 0.00177 0.73555 H 10 0.24236 0.00000 0.75676 0.00087 0.75764 O 11 -0.72881 1.99983 6.72100 0.00798 8.72881 H 12 0.50147 0.00000 0.49727 0.00126 0.49853 H 13 0.25696 0.00000 0.74199 0.00105 0.74304 H 14 0.24497 0.00000 0.75424 0.00079 0.75503 O 15 -0.55815 1.99983 6.54347 0.01486 8.55815 H 16 0.26318 0.00000 0.73526 0.00156 0.73682 H 17 0.24784 0.00000 0.75130 0.00087 0.75216 H 18 0.24784 0.00000 0.75130 0.00087 0.75216 ======================================================================= * Total * 0.00000 19.99216 51.85212 0.15571 72.00000 Natural Population -------------------------------------------------------- Core 19.99216 ( 99.9608% of 20) Valence 51.85212 ( 99.7156% of 52) Natural Minimal Basis 71.84429 ( 99.7837% of 72) Natural Rydberg Basis 0.15571 ( 0.2163% of 72) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.13)2p( 3.62) C 2 [core]2S( 0.88)2p( 2.53)3p( 0.02)3d( 0.01) C 3 [core]2S( 0.92)2p( 3.23)3p( 0.01) C 4 [core]2S( 0.97)2p( 3.22)3p( 0.01) C 5 [core]2S( 0.98)2p( 3.29)3p( 0.01) C 6 [core]2S( 0.88)2p( 2.76)3p( 0.01)3d( 0.01) C 7 [core]2S( 0.98)2p( 3.30)3p( 0.01) C 8 [core]2S( 0.97)2p( 3.19)3p( 0.01) H 9 1S( 0.73) H 10 1S( 0.76) O 11 [core]2S( 1.72)2p( 5.00) H 12 1S( 0.50) H 13 1S( 0.74) H 14 1S( 0.75) O 15 [core]2S( 1.73)2p( 4.82)3d( 0.01) H 16 1S( 0.74) H 17 1S( 0.75) H 18 1S( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 68.66403 3.33597 10 20 0 6 3 4 0.46 2(2) 1.90 68.66403 3.33597 10 20 0 6 3 4 0.46 3(1) 1.80 68.56511 3.43489 10 19 0 7 3 4 0.46 4(2) 1.80 68.56511 3.43489 10 19 0 7 3 4 0.46 5(1) 1.70 68.56511 3.43489 10 19 0 7 3 4 0.46 6(2) 1.70 68.56511 3.43489 10 19 0 7 3 4 0.46 7(1) 1.60 70.38526 1.61474 10 22 0 4 0 4 0.45 8(2) 1.60 69.84980 2.15020 10 21 0 5 1 4 0.39 9(3) 1.60 70.38526 1.61474 10 22 0 4 0 4 0.45 10(4) 1.60 70.36383 1.63617 10 22 0 4 0 4 0.46 11(5) 1.60 69.84980 2.15020 10 21 0 5 1 4 0.39 12(6) 1.60 70.38526 1.61474 10 22 0 4 0 4 0.45 13(7) 1.60 70.36383 1.63617 10 22 0 4 0 4 0.46 14(8) 1.60 69.84980 2.15020 10 21 0 5 1 4 0.39 15(9) 1.60 70.38526 1.61474 10 22 0 4 0 4 0.45 16(1) 1.50 69.88468 2.11532 10 21 0 5 0 5 0.74 17(2) 1.50 69.88468 2.11532 10 21 0 5 0 5 0.74 18(1) 1.60 70.38526 1.61474 10 22 0 4 0 4 0.45 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 19.99218 ( 99.961% of 20) Valence Lewis 50.39309 ( 96.910% of 52) ================== ============================ Total Lewis 70.38526 ( 97.757% of 72) ----------------------------------------------------- Valence non-Lewis 1.51046 ( 2.098% of 72) Rydberg non-Lewis 0.10428 ( 0.145% of 72) ================== ============================ Total non-Lewis 1.61474 ( 2.243% of 72) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99211) BD ( 1) C 1 - C 2 ( 51.10%) 0.7148* C 1 s( 25.68%)p 2.89( 74.27%)d 0.00( 0.05%) 0.0002 0.5067 -0.0044 0.0008 -0.7429 -0.0071 0.4366 -0.0074 0.0000 -0.0000 -0.0191 0.0000 0.0000 0.0082 -0.0103 ( 48.90%) 0.6993* C 2 s( 35.23%)p 1.84( 64.72%)d 0.00( 0.06%) -0.0001 0.5933 0.0142 0.0002 0.6868 -0.0161 -0.4185 -0.0136 0.0000 0.0000 -0.0183 0.0000 0.0000 0.0126 -0.0079 2. (1.98888) BD ( 1) C 1 - H 16 ( 63.17%) 0.7948* C 1 s( 25.57%)p 2.91( 74.38%)d 0.00( 0.05%) 0.0000 -0.5057 0.0009 0.0003 0.1541 -0.0128 0.8484 -0.0053 0.0000 0.0000 -0.0080 0.0000 0.0000 0.0186 0.0110 ( 36.83%) 0.6069* H 16 s(100.00%) -1.0000 -0.0013 3. (1.97608) BD ( 1) C 1 - H 17 ( 62.17%) 0.7885* C 1 s( 24.35%)p 3.10( 75.58%)d 0.00( 0.06%) -0.0001 0.4935 0.0014 -0.0002 0.4600 0.0092 0.2104 -0.0156 -0.7068 -0.0023 0.0068 -0.0165 -0.0112 0.0037 0.0125 ( 37.83%) 0.6151* H 17 s(100.00%) 1.0000 0.0007 4. (1.97608) BD ( 1) C 1 - H 18 ( 62.17%) 0.7885* C 1 s( 24.35%)p 3.10( 75.58%)d 0.00( 0.06%) -0.0001 0.4935 0.0014 -0.0002 0.4600 0.0092 0.2104 -0.0156 0.7068 0.0023 0.0068 0.0165 0.0112 0.0037 0.0125 ( 37.83%) 0.6151* H 18 s(100.00%) 1.0000 0.0007 5. (1.98290) BD ( 1) C 2 - C 3 ( 47.62%) 0.6900* C 2 s( 34.84%)p 1.87( 65.10%)d 0.00( 0.06%) 0.0001 0.5901 0.0139 0.0013 -0.0186 -0.0056 0.8065 -0.0093 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0230 -0.0085 ( 52.38%) 0.7238* C 3 s( 30.24%)p 2.31( 69.72%)d 0.00( 0.04%) -0.0001 0.5499 0.0075 -0.0016 0.0035 -0.0067 -0.8348 0.0153 0.0000 0.0000 -0.0010 0.0000 0.0000 -0.0174 -0.0107 6. (1.99643) BD ( 1) C 2 - O 15 ( 34.53%) 0.5876* C 2 s( 29.79%)p 2.35( 70.09%)d 0.00( 0.11%) 0.0001 -0.5442 0.0417 0.0033 0.7239 0.0566 0.4147 0.0407 0.0000 0.0000 -0.0267 0.0000 0.0000 -0.0162 0.0130 ( 65.47%) 0.8091* O 15 s( 37.89%)p 1.63( 61.81%)d 0.01( 0.30%) -0.0000 -0.6154 0.0109 0.0000 -0.6774 -0.0060 -0.3990 -0.0016 0.0000 0.0000 -0.0432 0.0000 0.0000 -0.0234 0.0250 7. (1.97334) BD ( 2) C 2 - O 15 ( 33.21%) 0.5763* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0328 0.0000 -0.0344 -0.0182 0.0000 0.0000 ( 66.79%) 0.8173* O 15 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0110 0.0000 0.0448 0.0263 0.0000 0.0000 8. (1.97926) BD ( 1) C 3 - C 4 ( 50.61%) 0.7114* C 3 s( 34.58%)p 1.89( 65.38%)d 0.00( 0.04%) -0.0002 0.5880 -0.0079 0.0006 0.7082 0.0132 0.3900 -0.0058 0.0000 0.0000 0.0139 0.0000 0.0000 0.0081 -0.0112 ( 49.39%) 0.7028* C 4 s( 34.68%)p 1.88( 65.28%)d 0.00( 0.04%) -0.0000 0.5889 -0.0043 0.0020 -0.6906 0.0018 -0.4189 -0.0196 0.0000 0.0000 0.0143 0.0000 0.0000 0.0089 -0.0121 9. (1.64481) BD ( 2) C 3 - C 4 ( 53.31%) 0.7301* 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 -0.0005 0.0000 0.0105 0.0100 0.0000 0.0000 ( 46.69%) 0.6833* 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 -0.0051 0.0000 -0.0195 -0.0019 0.0000 0.0000 10. (1.97847) BD ( 1) C 3 - C 8 ( 51.04%) 0.7145* C 3 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) -0.0002 0.5929 -0.0051 0.0008 -0.7055 -0.0122 0.3875 -0.0069 0.0000 0.0000 -0.0140 0.0000 0.0000 0.0074 -0.0108 ( 48.96%) 0.6997* C 8 s( 34.56%)p 1.89( 65.39%)d 0.00( 0.04%) 0.0000 0.5879 -0.0060 0.0019 0.6924 -0.0046 -0.4171 -0.0223 0.0000 0.0000 -0.0142 0.0000 0.0000 0.0099 -0.0120 11. (1.97523) BD ( 1) C 4 - C 5 ( 49.91%) 0.7065* C 4 s( 34.72%)p 1.88( 65.24%)d 0.00( 0.04%) -0.0001 -0.5892 0.0092 0.0002 -0.0127 -0.0313 -0.8069 -0.0127 0.0000 0.0000 0.0027 0.0000 0.0000 0.0165 0.0112 ( 50.09%) 0.7077* C 5 s( 35.58%)p 1.81( 64.38%)d 0.00( 0.04%) 0.0003 -0.5964 0.0094 -0.0004 -0.0053 -0.0319 0.8016 0.0151 0.0000 0.0000 -0.0032 0.0000 0.0000 0.0156 0.0118 12. (1.98179) BD ( 1) C 4 - H 14 ( 62.27%) 0.7891* C 4 s( 30.55%)p 2.27( 69.40%)d 0.00( 0.06%) -0.0004 0.5526 0.0106 -0.0014 0.7223 -0.0044 -0.4148 0.0143 0.0000 0.0000 -0.0176 0.0000 0.0000 0.0099 -0.0126 ( 37.73%) 0.6142* H 14 s(100.00%) 1.0000 0.0010 13. (1.98090) BD ( 1) C 5 - C 6 ( 49.79%) 0.7057* C 5 s( 33.95%)p 1.94( 66.00%)d 0.00( 0.05%) 0.0000 0.5826 -0.0074 0.0009 -0.6895 0.0036 0.4285 0.0320 0.0000 0.0000 -0.0157 0.0000 0.0000 0.0091 -0.0123 ( 50.21%) 0.7086* C 6 s( 39.36%)p 1.54( 60.60%)d 0.00( 0.04%) -0.0002 0.6273 0.0022 0.0018 0.7072 0.0109 -0.3241 0.0276 0.0000 0.0000 -0.0153 0.0000 0.0000 0.0105 -0.0097 14. (1.63223) BD ( 2) C 5 - C 6 ( 52.77%) 0.7264* 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 -0.0103 0.0000 -0.0206 -0.0016 0.0000 0.0000 ( 47.23%) 0.6873* 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 0.9996 -0.0150 0.0000 0.0114 -0.0201 0.0000 0.0000 15. (1.98138) BD ( 1) C 5 - H 13 ( 62.89%) 0.7930* C 5 s( 30.43%)p 2.28( 69.52%)d 0.00( 0.05%) -0.0002 0.5515 0.0134 -0.0011 0.7232 -0.0095 0.4148 -0.0072 0.0000 0.0000 0.0167 0.0000 0.0000 0.0088 -0.0122 ( 37.11%) 0.6092* H 13 s(100.00%) 1.0000 0.0017 16. (1.98465) BD ( 1) C 6 - C 7 ( 49.87%) 0.7062* C 6 s( 37.49%)p 1.67( 62.46%)d 0.00( 0.05%) -0.0001 0.6123 0.0044 0.0015 -0.7061 -0.0122 -0.3543 0.0190 0.0000 0.0000 0.0158 0.0000 0.0000 0.0108 -0.0093 ( 50.13%) 0.7080* C 7 s( 34.13%)p 1.93( 65.82%)d 0.00( 0.05%) -0.0001 0.5842 -0.0059 0.0015 0.6906 -0.0039 0.4246 0.0317 0.0000 0.0000 0.0155 0.0000 0.0000 0.0090 -0.0124 17. (1.99358) BD ( 1) C 6 - O 11 ( 33.02%) 0.5746* C 6 s( 22.96%)p 3.35( 76.87%)d 0.01( 0.17%) -0.0002 0.4790 -0.0127 -0.0063 -0.0244 0.0163 0.8759 0.0231 0.0000 0.0000 -0.0047 0.0000 0.0000 -0.0362 -0.0201 ( 66.98%) 0.8184* O 11 s( 29.22%)p 2.42( 70.71%)d 0.00( 0.07%) 0.0000 0.5405 0.0011 0.0004 -0.1016 0.0016 -0.8347 0.0018 0.0000 0.0000 0.0128 0.0000 0.0000 -0.0175 -0.0164 18. (1.97637) BD ( 1) C 7 - C 8 ( 50.39%) 0.7099* C 7 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) -0.0002 0.5957 -0.0087 0.0009 -0.0103 -0.0302 -0.8021 -0.0136 0.0000 0.0000 -0.0031 0.0000 0.0000 -0.0156 -0.0114 ( 49.61%) 0.7043* C 8 s( 34.47%)p 1.90( 65.49%)d 0.00( 0.04%) 0.0000 0.5870 -0.0102 -0.0001 -0.0111 -0.0331 0.8084 0.0136 0.0000 0.0000 0.0029 0.0000 0.0000 -0.0167 -0.0113 19. (1.68053) BD ( 2) C 7 - C 8 ( 53.88%) 0.7340* 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 -0.0127 0.0000 0.0114 -0.0150 0.0000 0.0000 ( 46.12%) 0.6791* 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 -0.0068 0.0000 0.0095 0.0196 0.0000 0.0000 20. (1.98132) BD ( 1) C 7 - H 10 ( 62.14%) 0.7883* C 7 s( 30.32%)p 2.30( 69.63%)d 0.00( 0.05%) 0.0003 -0.5505 -0.0112 0.0022 0.7220 -0.0047 -0.4181 0.0122 0.0000 0.0000 0.0173 0.0000 0.0000 -0.0089 0.0125 ( 37.86%) 0.6153* H 10 s(100.00%) -1.0000 -0.0013 21. (1.98160) BD ( 1) C 8 - H 9 ( 63.38%) 0.7961* C 8 s( 30.93%)p 2.23( 69.02%)d 0.00( 0.05%) 0.0003 -0.5560 -0.0121 0.0014 0.7206 -0.0118 0.4132 -0.0067 0.0000 0.0000 -0.0168 0.0000 0.0000 -0.0099 0.0121 ( 36.62%) 0.6052* H 9 s(100.00%) -1.0000 -0.0035 22. (1.99151) BD ( 1) O 11 - H 12 ( 75.26%) 0.8675* O 11 s( 20.30%)p 3.92( 79.61%)d 0.00( 0.09%) 0.0001 -0.4504 0.0134 -0.0015 0.8025 -0.0030 -0.3890 -0.0268 0.0000 0.0000 0.0108 0.0000 0.0000 -0.0224 0.0174 ( 24.74%) 0.4974* H 12 s(100.00%) -1.0000 0.0030 23. (1.99936) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 0.0003 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 24. (1.99933) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 25. (1.99896) CR ( 1) C 3 s(100.00%) 1.0000 0.0003 -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 26. (1.99909) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 27. (1.99902) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0002 0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 28. (1.99863) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 29. (1.99903) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0002 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 30. (1.99909) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 31. (1.99983) CR ( 1) O 11 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 32. (1.99982) CR ( 1) O 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0002 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 33. (1.98477) LP ( 1) O 11 s( 50.45%)p 0.98( 49.51%)d 0.00( 0.04%) -0.0001 0.7103 0.0057 -0.0012 0.5867 -0.0027 0.3884 0.0002 0.0000 0.0000 -0.0180 0.0000 0.0000 -0.0093 0.0041 34. (1.89678) LP ( 2) O 11 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0034 0.0000 -0.0235 -0.0134 0.0000 0.0000 35. (1.97985) LP ( 1) O 15 s( 62.08%)p 0.61( 37.89%)d 0.00( 0.03%) -0.0004 0.7879 0.0055 -0.0001 -0.5259 -0.0009 -0.3198 -0.0000 0.0000 0.0000 -0.0129 0.0000 0.0000 -0.0063 0.0106 36. (1.90223) LP ( 2) O 15 s( 0.01%)p 1.00( 99.82%)d 0.00( 0.17%) 0.0000 0.0068 0.0051 -0.0006 -0.5116 0.0046 0.8581 -0.0087 0.0000 0.0000 0.0188 0.0000 0.0000 -0.0367 -0.0001 37. (0.00157) RY*( 1) C 1 s( 0.05%)p99.99( 93.62%)d99.99( 6.33%) -0.0000 0.0064 0.0162 -0.0128 0.0033 0.5465 0.0213 0.7982 -0.0000 -0.0000 -0.0739 -0.0000 -0.0000 -0.2381 -0.0336 38. (0.00083) RY*( 2) C 1 s( 27.65%)p 2.36( 65.37%)d 0.25( 6.97%) -0.0000 -0.0153 0.5256 -0.0097 -0.0116 0.6256 0.0009 -0.5120 -0.0000 0.0000 -0.1834 -0.0000 -0.0000 -0.1895 0.0130 39. (0.00026) RY*( 3) C 1 s( 0.00%)p 1.00( 27.26%)d 2.67( 72.74%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0145 -0.5219 0.0000 0.8295 -0.1985 -0.0000 0.0000 40. (0.00010) RY*( 4) C 1 s( 27.92%)p 1.15( 32.04%)d 1.43( 40.04%) 0.0000 0.0103 0.5179 0.1044 0.0156 -0.5288 -0.0016 0.2013 -0.0000 -0.0000 -0.5279 -0.0000 -0.0000 -0.3482 0.0211 41. (0.00001) RY*( 5) C 1 s( 0.00%)p 1.00( 71.70%)d 0.39( 28.30%) 42. (0.00001) RY*( 6) C 1 s( 36.09%)p 0.13( 4.56%)d 1.64( 59.36%) 43. (0.00001) RY*( 7) C 1 s( 99.11%)p 0.00( 0.49%)d 0.00( 0.40%) 44. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 1.13%)d87.83( 98.87%) 45. (0.00001) RY*( 9) C 1 s( 9.19%)p 0.42( 3.84%)d 9.46( 86.97%) 46. (0.00001) RY*(10) C 1 s( 0.03%)p 5.86( 0.19%)d99.99( 99.78%) 47. (0.01518) RY*( 1) C 2 s( 10.81%)p 8.21( 88.79%)d 0.04( 0.40%) 0.0000 0.0533 0.3227 -0.0341 -0.0448 0.8507 -0.0345 0.4012 0.0000 0.0000 0.0567 0.0000 0.0000 0.0247 -0.0126 48. (0.00513) RY*( 2) C 2 s( 0.18%)p99.99( 71.02%)d99.99( 28.80%) -0.0000 -0.0114 0.0019 0.0410 -0.0035 0.3657 0.0152 -0.7591 -0.0000 -0.0000 -0.2848 -0.0000 -0.0000 0.4546 -0.0142 49. (0.00192) RY*( 3) C 2 s( 0.00%)p 1.00( 56.62%)d 0.77( 43.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0502 0.7508 0.0000 0.6077 0.2539 0.0000 0.0000 50. (0.00161) RY*( 4) C 2 s( 6.65%)p 4.13( 27.48%)d 9.91( 65.87%) -0.0000 0.0042 0.2578 0.0044 -0.0224 -0.2937 0.0150 0.4334 0.0000 0.0000 -0.4367 0.0000 0.0000 0.6840 -0.0067 51. (0.00077) RY*( 5) C 2 s( 55.28%)p 0.11( 6.35%)d 0.69( 38.37%) 0.0000 -0.0061 0.7418 0.0508 -0.0352 -0.1475 -0.0257 -0.1996 0.0000 0.0000 -0.4000 0.0000 0.0000 -0.4728 -0.0103 52. (0.00062) RY*( 6) C 2 s( 0.00%)p 1.00( 13.69%)d 6.30( 86.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0072 -0.3700 0.0000 0.0693 0.9264 0.0000 0.0000 53. (0.00021) RY*( 7) C 2 s( 41.89%)p 0.08( 3.41%)d 1.31( 54.71%) 0.0000 -0.0075 0.4380 0.4764 0.0090 -0.1358 0.0041 -0.1245 0.0000 0.0000 0.6557 0.0000 0.0000 0.2733 0.2061 54. (0.00008) RY*( 8) C 2 s( 72.02%)p 0.04( 3.00%)d 0.35( 24.98%) 55. (0.00003) RY*( 9) C 2 s( 0.00%)p 1.00( 29.84%)d 2.35( 70.16%) 56. (0.00001) RY*(10) C 2 s( 13.30%)p 0.00( 0.05%)d 6.51( 86.65%) 57. (0.00535) RY*( 1) C 3 s( 3.87%)p24.17( 93.44%)d 0.70( 2.70%) -0.0000 -0.0009 0.1962 0.0129 0.0125 -0.7628 -0.0065 -0.5936 -0.0000 -0.0000 0.0998 -0.0000 -0.0000 0.1301 0.0085 58. (0.00510) RY*( 2) C 3 s( 0.02%)p99.99( 95.26%)d99.99( 4.72%) -0.0000 -0.0029 0.0031 0.0131 0.0095 -0.6162 0.0214 0.7566 0.0000 0.0000 0.0566 0.0000 0.0000 -0.2094 -0.0116 59. (0.00074) RY*( 3) C 3 s( 83.55%)p 0.02( 2.01%)d 0.17( 14.44%) -0.0000 0.0036 0.9138 0.0206 0.0073 0.1040 0.0127 0.0952 0.0000 0.0000 -0.3765 0.0000 0.0000 -0.0485 0.0171 60. (0.00062) RY*( 4) C 3 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 -0.0034 0.0000 0.9930 0.1173 0.0000 0.0000 61. (0.00049) RY*( 5) C 3 s( 0.00%)p 1.00( 98.99%)d 0.01( 1.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.9949 0.0000 0.0152 -0.0993 0.0000 0.0000 62. (0.00024) RY*( 6) C 3 s( 0.00%)p 1.00( 1.02%)d97.45( 98.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1004 0.0000 -0.1165 0.9881 0.0000 0.0000 63. (0.00013) RY*( 7) C 3 s( 12.25%)p 0.28( 3.46%)d 6.88( 84.29%) 0.0000 0.0041 0.3498 -0.0134 -0.0199 0.1555 0.0010 0.1002 0.0000 0.0000 0.9016 0.0000 0.0000 0.1467 0.0923 64. (0.00008) RY*( 8) C 3 s( 0.16%)p36.13( 5.84%)d99.99( 94.00%) 65. (0.00005) RY*( 9) C 3 s( 68.58%)p 0.00( 0.03%)d 0.46( 31.40%) 66. (0.00001) RY*(10) C 3 s( 31.59%)p 0.00( 0.06%)d 2.16( 68.35%) 67. (0.00412) RY*( 1) C 4 s( 0.04%)p99.99( 92.98%)d99.99( 6.98%) 0.0000 -0.0126 0.0131 0.0062 0.0174 0.8954 -0.0214 -0.3568 0.0000 0.0000 0.2329 0.0000 0.0000 -0.1227 0.0230 68. (0.00236) RY*( 2) C 4 s( 0.09%)p99.99( 97.73%)d23.24( 2.18%) 0.0000 -0.0098 0.0259 0.0130 -0.0203 0.3776 -0.0180 0.9132 0.0000 0.0000 0.0205 0.0000 0.0000 0.1457 0.0112 69. (0.00077) RY*( 3) C 4 s( 0.00%)p 1.00( 5.87%)d16.04( 94.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0101 -0.2421 0.0000 0.5036 0.8293 0.0000 0.0000 70. (0.00035) RY*( 4) C 4 s( 0.00%)p 1.00( 85.77%)d 0.17( 14.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0028 0.9261 0.0000 -0.1350 0.3522 0.0000 0.0000 71. (0.00021) RY*( 5) C 4 s( 94.13%)p 0.00( 0.46%)d 0.06( 5.41%) -0.0000 0.0023 0.9640 0.1091 -0.0097 0.0044 0.0151 -0.0655 0.0000 0.0000 -0.0564 0.0000 0.0000 0.2244 0.0236 72. (0.00009) RY*( 6) C 4 s( 4.62%)p 0.34( 1.57%)d20.32( 93.81%) 73. (0.00004) RY*( 7) C 4 s( 70.31%)p 0.00( 0.18%)d 0.42( 29.51%) 74. (0.00004) RY*( 8) C 4 s( 3.23%)p 2.21( 7.14%)d27.76( 89.63%) 75. (0.00001) RY*( 9) C 4 s( 0.00%)p 1.00( 8.40%)d10.91( 91.60%) 76. (0.00001) RY*(10) C 4 s( 27.64%)p 0.00( 0.02%)d 2.62( 72.34%) 77. (0.00434) RY*( 1) C 5 s( 0.76%)p99.99( 92.47%)d 8.95( 6.78%) -0.0000 -0.0147 0.0810 0.0281 0.0250 0.8367 0.0132 0.4731 0.0000 0.0000 -0.2401 0.0000 0.0000 -0.0976 0.0244 78. (0.00281) RY*( 2) C 5 s( 0.70%)p99.99( 98.04%)d 1.79( 1.26%) 0.0000 0.0030 0.0822 0.0168 0.0167 -0.4917 -0.0321 0.8587 0.0000 0.0000 0.0484 0.0000 0.0000 -0.1011 -0.0067 79. (0.00052) RY*( 3) C 5 s( 0.00%)p 1.00( 1.48%)d66.66( 98.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0087 0.1213 0.0000 -0.5454 0.8293 0.0000 0.0000 80. (0.00048) RY*( 4) C 5 s( 0.00%)p 1.00( 93.67%)d 0.07( 6.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 0.9678 0.0000 -0.1207 -0.2208 0.0000 0.0000 81. (0.00027) RY*( 5) C 5 s( 97.04%)p 0.01( 0.91%)d 0.02( 2.04%) 0.0000 0.0021 0.9835 0.0571 -0.0197 -0.0003 -0.0090 -0.0931 0.0000 0.0000 0.1169 0.0000 0.0000 0.0778 -0.0267 82. (0.00008) RY*( 6) C 5 s( 1.78%)p 1.03( 1.83%)d54.18( 96.39%) 83. (0.00004) RY*( 7) C 5 s( 37.52%)p 0.04( 1.41%)d 1.63( 61.08%) 84. (0.00002) RY*( 8) C 5 s( 22.92%)p 0.24( 5.41%)d 3.13( 71.67%) 85. (0.00002) RY*( 9) C 5 s( 0.00%)p 1.00( 4.90%)d19.42( 95.10%) 86. (0.00001) RY*(10) C 5 s( 39.32%)p 0.00( 0.04%)d 1.54( 60.64%) 87. (0.00629) RY*( 1) C 6 s( 0.28%)p99.99( 97.11%)d 9.18( 2.61%) -0.0000 -0.0321 -0.0184 0.0384 -0.0154 0.6861 -0.0073 0.7071 0.0000 0.0000 -0.0218 0.0000 0.0000 0.1578 0.0264 88. (0.00403) RY*( 2) C 6 s( 1.84%)p47.65( 87.80%)d 5.62( 10.35%) -0.0000 -0.0173 0.1346 0.0026 0.0048 -0.7051 0.0208 0.6168 0.0000 0.0000 -0.1351 0.0000 0.0000 0.2870 0.0540 89. (0.00172) RY*( 3) C 6 s( 0.00%)p 1.00( 11.29%)d 7.86( 88.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0153 -0.3357 0.0000 -0.1412 0.9312 0.0000 0.0000 90. (0.00095) RY*( 4) C 6 s( 45.27%)p 0.00( 0.21%)d 1.20( 54.52%) 0.0000 0.0040 0.6689 -0.0722 0.0162 0.0329 0.0175 -0.0217 0.0000 0.0000 0.7219 0.0000 0.0000 0.1548 -0.0102 91. (0.00072) RY*( 5) C 6 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0092 -0.0428 0.0000 0.9899 0.1348 0.0000 0.0000 92. (0.00032) RY*( 6) C 6 s( 14.01%)p 0.94( 13.18%)d 5.20( 72.81%) -0.0000 0.0200 0.3729 0.0250 -0.0117 0.1669 0.0297 -0.3208 0.0000 0.0000 -0.4940 0.0000 0.0000 0.6393 0.2745 93. (0.00014) RY*( 7) C 6 s( 38.46%)p 0.04( 1.42%)d 1.56( 60.12%) -0.0000 -0.0076 0.6201 -0.0088 -0.0095 0.0361 -0.0202 0.1113 0.0000 0.0000 -0.4359 0.0000 0.0000 -0.6408 -0.0234 94. (0.00009) RY*( 8) C 6 s( 0.00%)p 1.00( 88.57%)d 0.13( 11.43%) 95. (0.00006) RY*( 9) C 6 s( 68.91%)p 0.00( 0.14%)d 0.45( 30.95%) 96. (0.00001) RY*(10) C 6 s( 31.41%)p 0.01( 0.22%)d 2.18( 68.37%) 97. (0.00379) RY*( 1) C 7 s( 0.17%)p99.99( 93.66%)d36.02( 6.17%) 0.0000 -0.0142 0.0309 0.0236 -0.0282 -0.7538 0.0078 0.6062 -0.0000 -0.0000 0.2325 -0.0000 -0.0000 -0.0803 0.0349 98. (0.00284) RY*( 2) C 7 s( 0.22%)p99.99( 98.45%)d 6.06( 1.33%) 0.0000 0.0073 0.0438 0.0148 -0.0177 0.6031 -0.0298 0.7872 0.0000 0.0000 -0.1118 0.0000 0.0000 -0.0252 -0.0130 99. (0.00054) RY*( 3) C 7 s( 0.00%)p 1.00( 1.95%)d50.18( 98.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0085 0.1395 0.0000 0.5191 0.8432 0.0000 0.0000 100. (0.00037) RY*( 4) C 7 s( 88.23%)p 0.00( 0.42%)d 0.13( 11.35%) -0.0000 0.0008 0.9277 0.1472 0.0149 -0.0568 -0.0122 -0.0236 0.0000 0.0000 -0.1564 0.0000 0.0000 0.2983 0.0054 101. (0.00032) RY*( 5) C 7 s( 0.00%)p 1.00( 87.98%)d 0.14( 12.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0054 0.9380 0.0000 0.2036 -0.2806 0.0000 0.0000 102. (0.00011) RY*( 6) C 7 s( 6.10%)p 0.08( 0.48%)d15.30( 93.42%) -0.0000 0.0042 0.2468 -0.0106 0.0109 -0.0185 0.0185 -0.0629 -0.0000 -0.0000 -0.2673 -0.0000 -0.0000 -0.9138 0.1668 103. (0.00005) RY*( 7) C 7 s( 49.06%)p 0.06( 2.95%)d 0.98( 47.99%) 104. (0.00002) RY*( 8) C 7 s( 28.55%)p 0.13( 3.74%)d 2.37( 67.71%) 105. (0.00001) RY*( 9) C 7 s( 0.00%)p 1.00( 10.10%)d 8.90( 89.90%) 106. (0.00001) RY*(10) C 7 s( 27.71%)p 0.01( 0.39%)d 2.59( 71.90%) 107. (0.00536) RY*( 1) C 8 s( 0.09%)p99.99( 95.25%)d49.87( 4.66%) 0.0000 -0.0095 0.0267 0.0115 -0.0260 -0.6100 -0.0070 -0.7614 -0.0000 -0.0000 -0.1764 -0.0000 -0.0000 -0.1236 0.0147 108. (0.00355) RY*( 2) C 8 s( 0.24%)p99.99( 97.83%)d 8.12( 1.93%) 0.0000 -0.0102 0.0462 0.0119 0.0020 -0.7573 -0.0324 0.6353 -0.0000 -0.0000 -0.1349 -0.0000 -0.0000 0.0313 0.0130 109. (0.00071) RY*( 3) C 8 s( 0.00%)p 1.00( 16.00%)d 5.25( 84.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0133 -0.3998 0.0000 -0.4873 0.7762 0.0000 0.0000 110. (0.00029) RY*( 4) C 8 s( 0.00%)p 1.00( 73.64%)d 0.36( 26.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0050 0.8581 0.0000 0.0988 0.5039 0.0000 0.0000 111. (0.00026) RY*( 5) C 8 s( 97.58%)p 0.00( 0.33%)d 0.02( 2.08%) -0.0000 0.0032 0.9820 0.1068 0.0121 0.0485 0.0156 -0.0242 0.0000 0.0000 -0.0113 0.0000 0.0000 0.1439 -0.0029 112. (0.00009) RY*( 6) C 8 s( 2.22%)p 0.41( 0.92%)d43.59( 96.86%) 113. (0.00004) RY*( 7) C 8 s( 72.87%)p 0.00( 0.04%)d 0.37( 27.09%) 114. (0.00004) RY*( 8) C 8 s( 0.43%)p12.86( 5.55%)d99.99( 94.01%) 115. (0.00001) RY*( 9) C 8 s( 0.00%)p 1.00( 10.41%)d 8.60( 89.59%) 116. (0.00001) RY*(10) C 8 s( 26.60%)p 0.01( 0.18%)d 2.75( 73.22%) 117. (0.00178) RY*( 1) H 9 s(100.00%) -0.0035 1.0000 118. (0.00087) RY*( 1) H 10 s(100.00%) -0.0013 1.0000 119. (0.00100) RY*( 1) O 11 s( 4.75%)p17.65( 83.86%)d 2.40( 11.38%) 0.0000 0.0068 0.2177 0.0085 -0.0098 -0.8971 0.0086 -0.1834 -0.0000 -0.0000 0.3371 -0.0000 -0.0000 0.0038 0.0141 120. (0.00072) RY*( 2) O 11 s( 0.00%)p 1.00( 85.91%)d 0.16( 14.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.9269 0.0000 0.0450 -0.3726 0.0000 0.0000 121. (0.00011) RY*( 3) O 11 s( 91.76%)p 0.06( 5.49%)d 0.03( 2.75%) 0.0000 0.0015 0.8437 0.4537 -0.0124 0.2201 0.0059 0.0790 0.0000 0.0000 0.0691 0.0000 0.0000 -0.1142 0.0987 122. (0.00005) RY*( 4) O 11 s( 0.04%)p99.99( 78.72%)d99.99( 21.24%) 123. (0.00002) RY*( 5) O 11 s( 8.35%)p 2.03( 16.96%)d 8.94( 74.69%) 124. (0.00001) RY*( 6) O 11 s( 3.86%)p 3.00( 11.60%)d21.88( 84.54%) 125. (0.00001) RY*( 7) O 11 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 126. (0.00000) RY*( 8) O 11 s( 0.00%)p 1.00( 13.93%)d 6.18( 86.07%) 127. (0.00000) RY*( 9) O 11 s( 87.99%)p 0.02( 1.47%)d 0.12( 10.54%) 128. (0.00001) RY*(10) O 11 s( 3.28%)p 0.63( 2.08%)d28.84( 94.64%) 129. (0.00126) RY*( 1) H 12 s(100.00%) 0.0030 1.0000 130. (0.00105) RY*( 1) H 13 s(100.00%) -0.0017 1.0000 131. (0.00079) RY*( 1) H 14 s(100.00%) -0.0010 1.0000 132. (0.00213) RY*( 1) O 15 s( 0.18%)p99.99( 99.77%)d 0.28( 0.05%) 0.0000 -0.0007 0.0400 -0.0131 0.0036 0.5096 -0.0084 -0.8591 -0.0000 -0.0000 -0.0067 -0.0000 -0.0000 0.0209 0.0040 133. (0.00030) RY*( 2) O 15 s( 0.00%)p 1.00( 97.55%)d 0.03( 2.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0149 0.9876 0.0000 -0.0027 0.1566 0.0000 0.0000 134. (0.00016) RY*( 3) O 15 s( 19.97%)p 2.15( 42.94%)d 1.86( 37.09%) 0.0000 0.0147 0.4151 -0.1649 0.0318 -0.5731 0.0243 -0.3152 0.0000 0.0000 -0.5631 0.0000 0.0000 -0.0983 0.2100 135. (0.00008) RY*( 4) O 15 s( 77.00%)p 0.00( 0.25%)d 0.30( 22.75%) 136. (0.00003) RY*( 5) O 15 s( 58.84%)p 0.65( 38.04%)d 0.05( 3.11%) 137. (0.00003) RY*( 6) O 15 s( 7.06%)p 0.61( 4.34%)d12.55( 88.60%) 138. (0.00000) RY*( 7) O 15 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 139. (0.00001) RY*( 8) O 15 s( 0.00%)p 1.00( 2.52%)d38.68( 97.48%) 140. (0.00001) RY*( 9) O 15 s( 34.26%)p 0.44( 15.09%)d 1.48( 50.66%) 141. (0.00000) RY*(10) O 15 s( 2.71%)p 0.02( 0.05%)d35.84( 97.24%) 142. (0.00156) RY*( 1) H 16 s(100.00%) -0.0013 1.0000 143. (0.00087) RY*( 1) H 17 s(100.00%) -0.0007 1.0000 144. (0.00087) RY*( 1) H 18 s(100.00%) -0.0007 1.0000 145. (0.04592) BD*( 1) C 1 - C 2 ( 48.90%) 0.6993* C 1 s( 25.68%)p 2.89( 74.27%)d 0.00( 0.05%) -0.0002 -0.5067 0.0044 -0.0008 0.7429 0.0071 -0.4366 0.0074 -0.0000 0.0000 0.0191 -0.0000 -0.0000 -0.0082 0.0103 ( 51.10%) -0.7148* C 2 s( 35.23%)p 1.84( 64.72%)d 0.00( 0.06%) 0.0001 -0.5933 -0.0142 -0.0002 -0.6868 0.0161 0.4185 0.0136 -0.0000 -0.0000 0.0183 -0.0000 -0.0000 -0.0126 0.0079 146. (0.00440) BD*( 1) C 1 - H 16 ( 36.83%) 0.6069* C 1 s( 25.57%)p 2.91( 74.38%)d 0.00( 0.05%) -0.0000 0.5057 -0.0009 -0.0003 -0.1541 0.0128 -0.8484 0.0053 -0.0000 -0.0000 0.0080 -0.0000 -0.0000 -0.0186 -0.0110 ( 63.17%) -0.7948* H 16 s(100.00%) 1.0000 0.0013 147. (0.00597) BD*( 1) C 1 - H 17 ( 37.83%) 0.6151* C 1 s( 24.35%)p 3.10( 75.58%)d 0.00( 0.06%) 0.0001 -0.4935 -0.0014 0.0002 -0.4600 -0.0092 -0.2104 0.0156 0.7068 0.0023 -0.0068 0.0165 0.0112 -0.0037 -0.0125 ( 62.17%) -0.7885* H 17 s(100.00%) -1.0000 -0.0007 148. (0.00597) BD*( 1) C 1 - H 18 ( 37.83%) 0.6151* C 1 s( 24.35%)p 3.10( 75.58%)d 0.00( 0.06%) 0.0001 -0.4935 -0.0014 0.0002 -0.4600 -0.0092 -0.2104 0.0156 -0.7068 -0.0023 -0.0068 -0.0165 -0.0112 -0.0037 -0.0125 ( 62.17%) -0.7885* H 18 s(100.00%) -1.0000 -0.0007 149. (0.06302) BD*( 1) C 2 - C 3 ( 52.38%) 0.7238* C 2 s( 34.84%)p 1.87( 65.10%)d 0.00( 0.06%) 0.0001 0.5901 0.0139 0.0013 -0.0186 -0.0056 0.8065 -0.0093 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0230 -0.0085 ( 47.62%) -0.6900* C 3 s( 30.24%)p 2.31( 69.72%)d 0.00( 0.04%) -0.0001 0.5499 0.0075 -0.0016 0.0035 -0.0067 -0.8348 0.0153 0.0000 0.0000 -0.0010 0.0000 0.0000 -0.0174 -0.0107 150. (0.01003) BD*( 1) C 2 - O 15 ( 65.47%) 0.8091* C 2 s( 29.79%)p 2.35( 70.09%)d 0.00( 0.11%) 0.0001 -0.5442 0.0417 0.0033 0.7239 0.0566 0.4147 0.0407 0.0000 0.0000 -0.0267 0.0000 0.0000 -0.0162 0.0130 ( 34.53%) -0.5876* O 15 s( 37.89%)p 1.63( 61.81%)d 0.01( 0.30%) -0.0000 -0.6154 0.0109 0.0000 -0.6774 -0.0060 -0.3990 -0.0016 0.0000 0.0000 -0.0432 0.0000 0.0000 -0.0234 0.0250 151. (0.13507) BD*( 2) C 2 - O 15 ( 66.79%) 0.8173* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0328 0.0000 -0.0344 -0.0182 0.0000 0.0000 ( 33.21%) -0.5763* O 15 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0110 0.0000 0.0448 0.0263 0.0000 0.0000 152. (0.01991) BD*( 1) C 3 - C 4 ( 49.39%) 0.7028* C 3 s( 34.58%)p 1.89( 65.38%)d 0.00( 0.04%) 0.0002 -0.5880 0.0079 -0.0006 -0.7082 -0.0132 -0.3900 0.0058 -0.0000 -0.0000 -0.0139 -0.0000 -0.0000 -0.0081 0.0112 ( 50.61%) -0.7114* C 4 s( 34.68%)p 1.88( 65.28%)d 0.00( 0.04%) 0.0000 -0.5889 0.0043 -0.0020 0.6906 -0.0018 0.4189 0.0196 -0.0000 -0.0000 -0.0143 -0.0000 -0.0000 -0.0089 0.0121 153. (0.38447) BD*( 2) C 3 - C 4 ( 46.69%) 0.6833* 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 0.0005 -0.0000 -0.0105 -0.0100 -0.0000 -0.0000 ( 53.31%) -0.7301* 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 0.0051 -0.0000 0.0195 0.0019 -0.0000 -0.0000 154. (0.01854) BD*( 1) C 3 - C 8 ( 48.96%) 0.6997* C 3 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) 0.0002 -0.5929 0.0051 -0.0008 0.7055 0.0122 -0.3875 0.0069 -0.0000 -0.0000 0.0140 -0.0000 -0.0000 -0.0074 0.0108 ( 51.04%) -0.7145* C 8 s( 34.56%)p 1.89( 65.39%)d 0.00( 0.04%) -0.0000 -0.5879 0.0060 -0.0019 -0.6924 0.0046 0.4171 0.0223 -0.0000 -0.0000 0.0142 -0.0000 -0.0000 -0.0099 0.0120 155. (0.01121) BD*( 1) C 4 - C 5 ( 50.09%) 0.7077* C 4 s( 34.72%)p 1.88( 65.24%)d 0.00( 0.04%) -0.0001 -0.5892 0.0092 0.0002 -0.0127 -0.0313 -0.8069 -0.0127 0.0000 0.0000 0.0027 0.0000 0.0000 0.0165 0.0112 ( 49.91%) -0.7065* C 5 s( 35.58%)p 1.81( 64.38%)d 0.00( 0.04%) 0.0003 -0.5964 0.0094 -0.0004 -0.0053 -0.0319 0.8016 0.0151 0.0000 0.0000 -0.0032 0.0000 0.0000 0.0156 0.0118 156. (0.01056) BD*( 1) C 4 - H 14 ( 37.73%) 0.6142* C 4 s( 30.55%)p 2.27( 69.40%)d 0.00( 0.06%) 0.0004 -0.5526 -0.0106 0.0014 -0.7223 0.0044 0.4148 -0.0143 -0.0000 -0.0000 0.0176 -0.0000 -0.0000 -0.0099 0.0126 ( 62.27%) -0.7891* H 14 s(100.00%) -1.0000 -0.0010 157. (0.01865) BD*( 1) C 5 - C 6 ( 50.21%) 0.7086* C 5 s( 33.95%)p 1.94( 66.00%)d 0.00( 0.05%) 0.0000 0.5826 -0.0074 0.0009 -0.6895 0.0036 0.4285 0.0320 0.0000 0.0000 -0.0157 0.0000 0.0000 0.0091 -0.0123 ( 49.79%) -0.7057* C 6 s( 39.36%)p 1.54( 60.60%)d 0.00( 0.04%) -0.0002 0.6273 0.0022 0.0018 0.7072 0.0109 -0.3241 0.0276 0.0000 0.0000 -0.0153 0.0000 0.0000 0.0105 -0.0097 158. (0.37130) BD*( 2) C 5 - C 6 ( 47.23%) 0.6873* 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 0.0103 -0.0000 0.0206 0.0016 -0.0000 -0.0000 ( 52.77%) -0.7264* 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 -0.9996 0.0150 -0.0000 -0.0114 0.0201 -0.0000 -0.0000 159. (0.01066) BD*( 1) C 5 - H 13 ( 37.11%) 0.6092* C 5 s( 30.43%)p 2.28( 69.52%)d 0.00( 0.05%) 0.0002 -0.5515 -0.0134 0.0011 -0.7232 0.0095 -0.4148 0.0072 -0.0000 -0.0000 -0.0167 -0.0000 -0.0000 -0.0088 0.0122 ( 62.89%) -0.7930* H 13 s(100.00%) -1.0000 -0.0017 160. (0.02200) BD*( 1) C 6 - C 7 ( 50.13%) 0.7080* C 6 s( 37.49%)p 1.67( 62.46%)d 0.00( 0.05%) -0.0001 0.6123 0.0044 0.0015 -0.7061 -0.0122 -0.3543 0.0190 0.0000 0.0000 0.0158 0.0000 0.0000 0.0108 -0.0093 ( 49.87%) -0.7062* C 7 s( 34.13%)p 1.93( 65.82%)d 0.00( 0.05%) -0.0001 0.5842 -0.0059 0.0015 0.6906 -0.0039 0.4246 0.0317 0.0000 0.0000 0.0155 0.0000 0.0000 0.0090 -0.0124 161. (0.02999) BD*( 1) C 6 - O 11 ( 66.98%) 0.8184* C 6 s( 22.96%)p 3.35( 76.87%)d 0.01( 0.17%) -0.0002 0.4790 -0.0127 -0.0063 -0.0244 0.0163 0.8759 0.0231 0.0000 0.0000 -0.0047 0.0000 0.0000 -0.0362 -0.0201 ( 33.02%) -0.5746* O 11 s( 29.22%)p 2.42( 70.71%)d 0.00( 0.07%) 0.0000 0.5405 0.0011 0.0004 -0.1016 0.0016 -0.8347 0.0018 0.0000 0.0000 0.0128 0.0000 0.0000 -0.0175 -0.0164 162. (0.01267) BD*( 1) C 7 - C 8 ( 49.61%) 0.7043* C 7 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) 0.0002 -0.5957 0.0087 -0.0009 0.0103 0.0302 0.8021 0.0136 -0.0000 -0.0000 0.0031 -0.0000 -0.0000 0.0156 0.0114 ( 50.39%) -0.7099* C 8 s( 34.47%)p 1.90( 65.49%)d 0.00( 0.04%) -0.0000 -0.5870 0.0102 0.0001 0.0111 0.0331 -0.8084 -0.0136 -0.0000 -0.0000 -0.0029 -0.0000 -0.0000 0.0167 0.0113 163. (0.30071) BD*( 2) C 7 - C 8 ( 46.12%) 0.6791* 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 0.0127 -0.0000 -0.0114 0.0150 -0.0000 -0.0000 ( 53.88%) -0.7340* 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 0.0068 -0.0000 -0.0095 -0.0196 -0.0000 -0.0000 164. (0.01072) BD*( 1) C 7 - H 10 ( 37.86%) 0.6153* C 7 s( 30.32%)p 2.30( 69.63%)d 0.00( 0.05%) -0.0003 0.5505 0.0112 -0.0022 -0.7220 0.0047 0.4181 -0.0122 -0.0000 -0.0000 -0.0173 -0.0000 -0.0000 0.0089 -0.0125 ( 62.14%) -0.7883* H 10 s(100.00%) 1.0000 0.0013 165. (0.01267) BD*( 1) C 8 - H 9 ( 36.62%) 0.6052* C 8 s( 30.93%)p 2.23( 69.02%)d 0.00( 0.05%) -0.0003 0.5560 0.0121 -0.0014 -0.7206 0.0118 -0.4132 0.0067 -0.0000 -0.0000 0.0168 -0.0000 -0.0000 0.0099 -0.0121 ( 63.38%) -0.7961* H 9 s(100.00%) 1.0000 0.0035 166. (0.00602) BD*( 1) O 11 - H 12 ( 24.74%) 0.4974* O 11 s( 20.30%)p 3.92( 79.61%)d 0.00( 0.09%) -0.0001 0.4504 -0.0134 0.0015 -0.8025 0.0030 0.3890 0.0268 -0.0000 -0.0000 -0.0108 -0.0000 -0.0000 0.0224 -0.0174 ( 75.26%) -0.8675* H 12 s(100.00%) 1.0000 -0.0030 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 150.0 -- -- -- 90.0 327.2 2.8 2. BD ( 1) C 1 - H 16 90.0 259.5 90.0 260.5 1.0 -- -- -- 3. BD ( 1) C 1 - H 17 144.7 24.7 144.4 22.5 1.3 -- -- -- 4. BD ( 1) C 1 - H 18 35.3 24.7 35.6 22.5 1.3 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 90.0 90.0 91.7 1.7 -- -- -- 7. BD ( 2) C 2 - O 15 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 30.0 90.0 28.0 2.0 90.0 212.5 2.5 9. BD ( 2) C 3 - C 4 90.0 30.0 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 3 - C 8 90.0 150.0 90.0 152.1 2.1 90.0 327.4 2.6 11. BD ( 1) C 4 - C 5 90.0 90.0 90.0 86.9 3.1 90.0 272.6 2.6 13. BD ( 1) C 5 - C 6 90.0 150.0 90.0 146.1 3.9 90.0 337.6 7.6 14. BD ( 2) C 5 - C 6 90.0 150.0 0.0 0.0 90.0 0.0 0.0 90.0 16. BD ( 1) C 6 - C 7 90.0 210.0 90.0 205.0 5.0 90.0 33.6 3.6 17. BD ( 1) C 6 - O 11 90.0 90.0 -- -- -- 90.0 263.2 6.8 18. BD ( 1) C 7 - C 8 90.0 270.0 90.0 267.2 2.8 90.0 93.1 3.1 19. BD ( 2) C 7 - C 8 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 22. BD ( 1) O 11 - H 12 90.0 150.0 90.0 152.5 2.5 -- -- -- 33. LP ( 1) O 11 -- -- 90.0 33.6 -- -- -- -- 34. LP ( 2) O 11 -- -- 0.0 0.0 -- -- -- -- 35. LP ( 1) O 15 -- -- 90.0 211.3 -- -- -- -- 36. LP ( 2) O 15 -- -- 90.0 120.8 -- -- -- -- 151. BD*( 2) C 2 - O 15 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 153. BD*( 2) C 3 - C 4 90.0 30.0 0.0 0.0 90.0 0.0 0.0 90.0 158. BD*( 2) C 5 - C 6 90.0 150.0 0.0 0.0 90.0 0.0 0.0 90.0 163. BD*( 2) C 7 - C 8 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 57. RY*( 1) C 3 1.40 1.82 0.045 1. BD ( 1) C 1 - C 2 /132. RY*( 1) O 15 0.81 1.80 0.034 1. BD ( 1) C 1 - C 2 /154. BD*( 1) C 3 - C 8 1.99 1.16 0.043 2. BD ( 1) C 1 - H 16 /149. BD*( 1) C 2 - C 3 3.72 0.90 0.052 2. BD ( 1) C 1 - H 16 /150. BD*( 1) C 2 - O 15 0.77 1.01 0.025 3. BD ( 1) C 1 - H 17 /150. BD*( 1) C 2 - O 15 1.67 1.02 0.037 3. BD ( 1) C 1 - H 17 /151. BD*( 2) C 2 - O 15 4.12 0.52 0.043 4. BD ( 1) C 1 - H 18 /150. BD*( 1) C 2 - O 15 1.67 1.02 0.037 4. BD ( 1) C 1 - H 18 /151. BD*( 2) C 2 - O 15 4.12 0.52 0.043 5. BD ( 1) C 2 - C 3 / 37. RY*( 1) C 1 0.73 1.48 0.029 5. BD ( 1) C 2 - C 3 / 67. RY*( 1) C 4 1.09 1.87 0.040 5. BD ( 1) C 2 - C 3 /107. RY*( 1) C 8 1.43 1.83 0.046 5. BD ( 1) C 2 - C 3 /132. RY*( 1) O 15 0.84 1.81 0.035 5. BD ( 1) C 2 - C 3 /146. BD*( 1) C 1 - H 16 0.78 1.10 0.026 5. BD ( 1) C 2 - C 3 /152. BD*( 1) C 3 - C 4 1.34 1.17 0.035 5. BD ( 1) C 2 - C 3 /154. BD*( 1) C 3 - C 8 1.40 1.17 0.036 5. BD ( 1) C 2 - C 3 /155. BD*( 1) C 4 - C 5 2.09 1.16 0.044 5. BD ( 1) C 2 - C 3 /162. BD*( 1) C 7 - C 8 2.03 1.17 0.043 6. BD ( 1) C 2 - O 15 / 47. RY*( 1) C 2 1.42 1.78 0.045 6. BD ( 1) C 2 - O 15 /152. BD*( 1) C 3 - C 4 1.09 1.52 0.036 7. BD ( 2) C 2 - O 15 /147. BD*( 1) C 1 - H 17 1.44 0.79 0.030 7. BD ( 2) C 2 - O 15 /148. BD*( 1) C 1 - H 18 1.44 0.79 0.030 7. BD ( 2) C 2 - O 15 /153. BD*( 2) C 3 - C 4 4.57 0.36 0.040 8. BD ( 1) C 3 - C 4 / 77. RY*( 1) C 5 0.83 1.94 0.036 8. BD ( 1) C 3 - C 4 / 78. RY*( 2) C 5 1.39 1.40 0.040 8. BD ( 1) C 3 - C 4 /107. RY*( 1) C 8 0.74 1.88 0.033 8. BD ( 1) C 3 - C 4 /149. BD*( 1) C 2 - C 3 1.06 1.08 0.031 8. BD ( 1) C 3 - C 4 /150. BD*( 1) C 2 - O 15 1.36 1.19 0.036 8. BD ( 1) C 3 - C 4 /154. BD*( 1) C 3 - C 8 3.01 1.23 0.054 8. BD ( 1) C 3 - C 4 /155. BD*( 1) C 4 - C 5 1.97 1.22 0.044 8. BD ( 1) C 3 - C 4 /156. BD*( 1) C 4 - H 14 1.05 1.15 0.031 8. BD ( 1) C 3 - C 4 /159. BD*( 1) C 5 - H 13 1.91 1.15 0.042 8. BD ( 1) C 3 - C 4 /165. BD*( 1) C 8 - H 9 1.80 1.16 0.041 9. BD ( 2) C 3 - C 4 / 80. RY*( 4) C 5 1.32 0.92 0.034 9. BD ( 2) C 3 - C 4 /109. RY*( 3) C 8 0.78 1.96 0.039 9. BD ( 2) C 3 - C 4 /151. BD*( 2) C 2 - O 15 17.84 0.25 0.064 9. BD ( 2) C 3 - C 4 /153. BD*( 2) C 3 - C 4 0.72 0.27 0.013 9. BD ( 2) C 3 - C 4 /158. BD*( 2) C 5 - C 6 17.30 0.26 0.060 9. BD ( 2) C 3 - C 4 /163. BD*( 2) C 7 - C 8 20.85 0.27 0.068 10. BD ( 1) C 3 - C 8 / 47. RY*( 1) C 2 1.32 1.48 0.039 10. BD ( 1) C 3 - C 8 / 68. RY*( 2) C 4 0.76 1.51 0.030 10. BD ( 1) C 3 - C 8 / 97. RY*( 1) C 7 0.56 1.90 0.029 10. BD ( 1) C 3 - C 8 / 98. RY*( 2) C 7 1.58 1.41 0.042 10. BD ( 1) C 3 - C 8 /145. BD*( 1) C 1 - C 2 1.43 1.05 0.035 10. BD ( 1) C 3 - C 8 /149. BD*( 1) C 2 - C 3 1.40 1.08 0.035 10. BD ( 1) C 3 - C 8 /152. BD*( 1) C 3 - C 4 3.04 1.22 0.054 10. BD ( 1) C 3 - C 8 /156. BD*( 1) C 4 - H 14 1.96 1.14 0.042 10. BD ( 1) C 3 - C 8 /162. BD*( 1) C 7 - C 8 1.72 1.22 0.041 10. BD ( 1) C 3 - C 8 /164. BD*( 1) C 7 - H 10 2.05 1.14 0.043 10. BD ( 1) C 3 - C 8 /165. BD*( 1) C 8 - H 9 1.04 1.16 0.031 11. BD ( 1) C 4 - C 5 / 58. RY*( 2) C 3 2.25 1.90 0.059 11. BD ( 1) C 4 - C 5 / 87. RY*( 1) C 6 2.01 1.62 0.051 11. BD ( 1) C 4 - C 5 /149. BD*( 1) C 2 - C 3 2.99 1.08 0.051 11. BD ( 1) C 4 - C 5 /152. BD*( 1) C 3 - C 4 2.34 1.22 0.048 11. BD ( 1) C 4 - C 5 /156. BD*( 1) C 4 - H 14 0.93 1.14 0.029 11. BD ( 1) C 4 - C 5 /157. BD*( 1) C 5 - C 6 1.98 1.20 0.044 11. BD ( 1) C 4 - C 5 /159. BD*( 1) C 5 - H 13 1.04 1.15 0.031 11. BD ( 1) C 4 - C 5 /161. BD*( 1) C 6 - O 11 4.57 0.89 0.057 12. BD ( 1) C 4 - H 14 / 57. RY*( 1) C 3 0.67 1.73 0.030 12. BD ( 1) C 4 - H 14 / 58. RY*( 2) C 3 0.85 1.76 0.035 12. BD ( 1) C 4 - H 14 / 77. RY*( 1) C 5 1.16 1.78 0.041 12. BD ( 1) C 4 - H 14 /152. BD*( 1) C 3 - C 4 0.86 1.07 0.027 12. BD ( 1) C 4 - H 14 /154. BD*( 1) C 3 - C 8 3.78 1.08 0.057 12. BD ( 1) C 4 - H 14 /155. BD*( 1) C 4 - C 5 0.66 1.07 0.024 12. BD ( 1) C 4 - H 14 /157. BD*( 1) C 5 - C 6 3.37 1.06 0.053 13. BD ( 1) C 5 - C 6 / 67. RY*( 1) C 4 1.00 1.94 0.039 13. BD ( 1) C 5 - C 6 / 68. RY*( 2) C 4 0.97 1.53 0.034 13. BD ( 1) C 5 - C 6 / 97. RY*( 1) C 7 0.82 1.92 0.036 13. BD ( 1) C 5 - C 6 / 98. RY*( 2) C 7 0.66 1.43 0.027 13. BD ( 1) C 5 - C 6 /155. BD*( 1) C 4 - C 5 1.67 1.24 0.041 13. BD ( 1) C 5 - C 6 /156. BD*( 1) C 4 - H 14 1.84 1.16 0.041 13. BD ( 1) C 5 - C 6 /159. BD*( 1) C 5 - H 13 1.12 1.17 0.032 13. BD ( 1) C 5 - C 6 /160. BD*( 1) C 6 - C 7 2.23 1.22 0.047 13. BD ( 1) C 5 - C 6 /164. BD*( 1) C 7 - H 10 1.85 1.16 0.041 13. BD ( 1) C 5 - C 6 /166. BD*( 1) O 11 - H 12 1.23 0.99 0.031 14. BD ( 2) C 5 - C 6 / 70. RY*( 4) C 4 1.45 1.02 0.038 14. BD ( 2) C 5 - C 6 /101. RY*( 5) C 7 0.83 0.99 0.028 14. BD ( 2) C 5 - C 6 /120. RY*( 2) O 11 0.60 1.30 0.028 14. BD ( 2) C 5 - C 6 /153. BD*( 2) C 3 - C 4 21.48 0.28 0.069 14. BD ( 2) C 5 - C 6 /158. BD*( 2) C 5 - C 6 0.53 0.27 0.011 14. BD ( 2) C 5 - C 6 /163. BD*( 2) C 7 - C 8 16.14 0.28 0.061 15. BD ( 1) C 5 - H 13 / 67. RY*( 1) C 4 0.97 1.76 0.037 15. BD ( 1) C 5 - H 13 / 87. RY*( 1) C 6 0.50 1.47 0.024 15. BD ( 1) C 5 - H 13 / 88. RY*( 2) C 6 0.80 1.59 0.032 15. BD ( 1) C 5 - H 13 /152. BD*( 1) C 3 - C 4 3.34 1.06 0.053 15. BD ( 1) C 5 - H 13 /155. BD*( 1) C 4 - C 5 0.69 1.06 0.024 15. BD ( 1) C 5 - H 13 /157. BD*( 1) C 5 - C 6 0.59 1.05 0.022 15. BD ( 1) C 5 - H 13 /160. BD*( 1) C 6 - C 7 3.52 1.05 0.054 16. BD ( 1) C 6 - C 7 / 77. RY*( 1) C 5 0.67 1.95 0.032 16. BD ( 1) C 6 - C 7 / 78. RY*( 2) C 5 1.03 1.42 0.034 16. BD ( 1) C 6 - C 7 /108. RY*( 2) C 8 2.08 1.49 0.050 16. BD ( 1) C 6 - C 7 /157. BD*( 1) C 5 - C 6 2.36 1.22 0.048 16. BD ( 1) C 6 - C 7 /159. BD*( 1) C 5 - H 13 1.94 1.17 0.043 16. BD ( 1) C 6 - C 7 /162. BD*( 1) C 7 - C 8 1.81 1.24 0.042 16. BD ( 1) C 6 - C 7 /164. BD*( 1) C 7 - H 10 1.06 1.16 0.031 16. BD ( 1) C 6 - C 7 /165. BD*( 1) C 8 - H 9 1.76 1.18 0.041 17. BD ( 1) C 6 - O 11 /155. BD*( 1) C 4 - C 5 1.23 1.31 0.036 17. BD ( 1) C 6 - O 11 /162. BD*( 1) C 7 - C 8 1.63 1.31 0.041 18. BD ( 1) C 7 - C 8 / 57. RY*( 1) C 3 2.24 1.88 0.058 18. BD ( 1) C 7 - C 8 / 88. RY*( 2) C 6 2.03 1.75 0.053 18. BD ( 1) C 7 - C 8 /149. BD*( 1) C 2 - C 3 3.11 1.08 0.052 18. BD ( 1) C 7 - C 8 /154. BD*( 1) C 3 - C 8 2.11 1.22 0.045 18. BD ( 1) C 7 - C 8 /160. BD*( 1) C 6 - C 7 2.00 1.20 0.044 18. BD ( 1) C 7 - C 8 /161. BD*( 1) C 6 - O 11 3.69 0.89 0.051 18. BD ( 1) C 7 - C 8 /164. BD*( 1) C 7 - H 10 1.03 1.14 0.031 18. BD ( 1) C 7 - C 8 /165. BD*( 1) C 8 - H 9 0.88 1.16 0.029 19. BD ( 2) C 7 - C 8 / 91. RY*( 5) C 6 0.56 2.13 0.034 19. BD ( 2) C 7 - C 8 /153. BD*( 2) C 3 - C 4 16.86 0.27 0.061 19. BD ( 2) C 7 - C 8 /158. BD*( 2) C 5 - C 6 22.50 0.26 0.069 20. BD ( 1) C 7 - H 10 / 87. RY*( 1) C 6 0.88 1.47 0.032 20. BD ( 1) C 7 - H 10 /107. RY*( 1) C 8 0.94 1.73 0.036 20. BD ( 1) C 7 - H 10 /154. BD*( 1) C 3 - C 8 3.17 1.07 0.052 20. BD ( 1) C 7 - H 10 /157. BD*( 1) C 5 - C 6 3.49 1.05 0.054 20. BD ( 1) C 7 - H 10 /160. BD*( 1) C 6 - C 7 0.56 1.06 0.022 20. BD ( 1) C 7 - H 10 /161. BD*( 1) C 6 - O 11 0.72 0.74 0.021 20. BD ( 1) C 7 - H 10 /162. BD*( 1) C 7 - C 8 0.72 1.07 0.025 21. BD ( 1) C 8 - H 9 / 57. RY*( 1) C 3 0.53 1.72 0.027 21. BD ( 1) C 8 - H 9 / 58. RY*( 2) C 3 1.06 1.74 0.038 21. BD ( 1) C 8 - H 9 / 97. RY*( 1) C 7 0.94 1.74 0.036 21. BD ( 1) C 8 - H 9 /152. BD*( 1) C 3 - C 4 3.98 1.06 0.058 21. BD ( 1) C 8 - H 9 /154. BD*( 1) C 3 - C 8 0.93 1.06 0.028 21. BD ( 1) C 8 - H 9 /160. BD*( 1) C 6 - C 7 3.47 1.04 0.054 21. BD ( 1) C 8 - H 9 /162. BD*( 1) C 7 - C 8 0.58 1.06 0.022 22. BD ( 1) O 11 - H 12 / 87. RY*( 1) C 6 1.29 1.62 0.041 22. BD ( 1) O 11 - H 12 /157. BD*( 1) C 5 - C 6 2.85 1.20 0.052 23. CR ( 1) C 1 / 48. RY*( 2) C 2 1.08 11.38 0.099 23. CR ( 1) C 1 /142. RY*( 1) H 16 0.51 10.70 0.066 23. CR ( 1) C 1 /149. BD*( 1) C 2 - C 3 0.52 10.46 0.067 24. CR ( 1) C 2 / 38. RY*( 2) C 1 0.89 11.06 0.089 24. CR ( 1) C 2 / 58. RY*( 2) C 3 0.66 11.38 0.078 24. CR ( 1) C 2 /152. BD*( 1) C 3 - C 4 0.56 10.70 0.069 24. CR ( 1) C 2 /154. BD*( 1) C 3 - C 8 0.51 10.70 0.066 25. CR ( 1) C 3 / 48. RY*( 2) C 2 1.11 11.39 0.101 25. CR ( 1) C 3 / 68. RY*( 2) C 4 1.15 10.89 0.100 25. CR ( 1) C 3 /108. RY*( 2) C 8 1.65 10.86 0.119 25. CR ( 1) C 3 /155. BD*( 1) C 4 - C 5 0.59 10.60 0.071 25. CR ( 1) C 3 /156. BD*( 1) C 4 - H 14 0.62 10.53 0.072 25. CR ( 1) C 3 /162. BD*( 1) C 7 - C 8 0.58 10.60 0.070 25. CR ( 1) C 3 /165. BD*( 1) C 8 - H 9 0.58 10.55 0.070 26. CR ( 1) C 4 / 57. RY*( 1) C 3 2.26 11.27 0.142 26. CR ( 1) C 4 / 78. RY*( 2) C 5 1.54 10.79 0.115 26. CR ( 1) C 4 /149. BD*( 1) C 2 - C 3 0.73 10.47 0.079 26. CR ( 1) C 4 /154. BD*( 1) C 3 - C 8 0.83 10.61 0.084 26. CR ( 1) C 4 /157. BD*( 1) C 5 - C 6 0.71 10.59 0.078 26. CR ( 1) C 4 /159. BD*( 1) C 5 - H 13 0.55 10.54 0.068 27. CR ( 1) C 5 / 68. RY*( 2) C 4 1.48 10.90 0.114 27. CR ( 1) C 5 / 71. RY*( 5) C 4 0.50 11.21 0.067 27. CR ( 1) C 5 / 88. RY*( 2) C 6 2.24 11.14 0.141 27. CR ( 1) C 5 /152. BD*( 1) C 3 - C 4 0.70 10.61 0.077 27. CR ( 1) C 5 /156. BD*( 1) C 4 - H 14 0.60 10.53 0.071 27. CR ( 1) C 5 /160. BD*( 1) C 6 - C 7 0.81 10.59 0.083 27. CR ( 1) C 5 /161. BD*( 1) C 6 - O 11 1.02 10.28 0.092 28. CR ( 1) C 6 / 78. RY*( 2) C 5 1.27 10.87 0.105 28. CR ( 1) C 6 / 98. RY*( 2) C 7 1.47 10.88 0.113 28. CR ( 1) C 6 /155. BD*( 1) C 4 - C 5 0.55 10.69 0.068 28. CR ( 1) C 6 /157. BD*( 1) C 5 - C 6 0.67 10.67 0.076 28. CR ( 1) C 6 /159. BD*( 1) C 5 - H 13 0.61 10.62 0.072 28. CR ( 1) C 6 /160. BD*( 1) C 6 - C 7 0.81 10.68 0.083 28. CR ( 1) C 6 /161. BD*( 1) C 6 - O 11 2.79 10.36 0.153 28. CR ( 1) C 6 /162. BD*( 1) C 7 - C 8 0.57 10.69 0.070 28. CR ( 1) C 6 /164. BD*( 1) C 7 - H 10 0.61 10.61 0.072 29. CR ( 1) C 7 / 87. RY*( 1) C 6 2.38 11.01 0.145 29. CR ( 1) C 7 /107. RY*( 1) C 8 0.80 11.27 0.085 29. CR ( 1) C 7 /108. RY*( 2) C 8 0.88 10.86 0.087 29. CR ( 1) C 7 /154. BD*( 1) C 3 - C 8 0.67 10.61 0.076 29. CR ( 1) C 7 /157. BD*( 1) C 5 - C 6 0.86 10.59 0.085 29. CR ( 1) C 7 /161. BD*( 1) C 6 - O 11 0.57 10.28 0.069 29. CR ( 1) C 7 /165. BD*( 1) C 8 - H 9 0.54 10.55 0.068 30. CR ( 1) C 8 / 58. RY*( 2) C 3 1.62 11.29 0.121 30. CR ( 1) C 8 / 98. RY*( 2) C 7 1.27 10.79 0.105 30. CR ( 1) C 8 /117. RY*( 1) H 9 0.54 10.65 0.068 30. CR ( 1) C 8 /149. BD*( 1) C 2 - C 3 0.78 10.46 0.082 30. CR ( 1) C 8 /152. BD*( 1) C 3 - C 4 0.87 10.61 0.086 30. CR ( 1) C 8 /160. BD*( 1) C 6 - C 7 0.69 10.59 0.077 30. CR ( 1) C 8 /164. BD*( 1) C 7 - H 10 0.60 10.52 0.071 31. CR ( 1) O 11 / 87. RY*( 1) C 6 1.01 19.96 0.127 32. CR ( 1) O 15 / 47. RY*( 1) C 2 5.24 19.68 0.288 33. LP ( 1) O 11 / 87. RY*( 1) C 6 1.86 1.54 0.048 33. LP ( 1) O 11 / 90. RY*( 4) C 6 0.53 2.45 0.032 33. LP ( 1) O 11 /160. BD*( 1) C 6 - C 7 4.24 1.13 0.062 34. LP ( 2) O 11 / 89. RY*( 3) C 6 1.19 2.03 0.045 34. LP ( 2) O 11 /158. BD*( 2) C 5 - C 6 18.40 0.31 0.073 35. LP ( 1) O 15 / 47. RY*( 1) C 2 13.86 1.50 0.129 35. LP ( 1) O 15 /145. BD*( 1) C 1 - C 2 1.52 1.06 0.036 35. LP ( 1) O 15 /149. BD*( 1) C 2 - C 3 1.82 1.09 0.040 36. LP ( 2) O 15 / 48. RY*( 2) C 2 1.22 1.57 0.040 36. LP ( 2) O 15 / 50. RY*( 4) C 2 1.62 2.25 0.055 36. LP ( 2) O 15 /145. BD*( 1) C 1 - C 2 16.44 0.61 0.091 36. LP ( 2) O 15 /149. BD*( 1) C 2 - C 3 16.89 0.64 0.093 151. BD*( 2) C 2 - O 15 /133. RY*( 2) O 15 0.53 1.02 0.080 151. BD*( 2) C 2 - O 15 /153. BD*( 2) C 3 - C 4 95.88 0.01 0.064 153. BD*( 2) C 3 - C 4 / 61. RY*( 5) C 3 1.06 0.69 0.055 153. BD*( 2) C 3 - C 4 / 69. RY*( 3) C 4 0.59 1.82 0.067 153. BD*( 2) C 3 - C 4 / 70. RY*( 4) C 4 1.43 0.75 0.066 153. BD*( 2) C 3 - C 4 / 80. RY*( 4) C 5 0.50 0.66 0.037 158. BD*( 2) C 5 - C 6 / 80. RY*( 4) C 5 1.88 0.66 0.073 158. BD*( 2) C 5 - C 6 / 89. RY*( 3) C 6 0.68 1.71 0.071 163. BD*( 2) C 7 - C 8 /101. RY*( 5) C 7 1.93 0.71 0.085 163. BD*( 2) C 7 - C 8 /110. RY*( 4) C 8 1.94 0.90 0.096 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H8O2) 1. BD ( 1) C 1 - C 2 1.99211 -0.62389 154(v),57(v),132(v) 2. BD ( 1) C 1 - H 16 1.98888 -0.50939 149(v),150(v) 3. BD ( 1) C 1 - H 17 1.97608 -0.51738 151(v),150(v) 4. BD ( 1) C 1 - H 18 1.97608 -0.51738 151(v),150(v) 5. BD ( 1) C 2 - C 3 1.98290 -0.63380 155(v),162(v),107(v),154(g) 152(g),67(v),132(v),146(v) 37(v) 6. BD ( 1) C 2 - O 15 1.99643 -0.98107 47(g),152(v) 7. BD ( 2) C 2 - O 15 1.97334 -0.34643 153(v),147(v),148(v) 8. BD ( 1) C 3 - C 4 1.97926 -0.68919 154(g),155(g),159(v),165(v) 78(v),150(v),149(g),156(g) 77(v),107(v) 9. BD ( 2) C 3 - C 4 1.64481 -0.25154 163(v),151(v),158(v),80(v) 109(v),153(g) 10. BD ( 1) C 3 - C 8 1.97847 -0.68539 152(g),164(v),156(v),162(g) 98(v),145(v),149(g),47(v) 165(g),68(v),97(v) 11. BD ( 1) C 4 - C 5 1.97523 -0.68766 161(v),149(v),152(g),58(v) 87(v),157(g),159(g),156(g) 12. BD ( 1) C 4 - H 14 1.98179 -0.53848 154(v),157(v),77(v),58(v) 152(g),57(v),155(g) 13. BD ( 1) C 5 - C 6 1.98090 -0.70623 160(g),164(v),156(v),155(g) 166(v),159(g),67(v),68(v) 97(v),98(v) 14. BD ( 2) C 5 - C 6 1.63223 -0.25896 153(v),163(v),70(v),101(v) 120(v) 15. BD ( 1) C 5 - H 13 1.98138 -0.52914 160(v),152(v),67(v),88(v) 155(g),157(g) 16. BD ( 1) C 6 - C 7 1.98465 -0.70450 157(g),108(v),159(v),162(g) 165(v),164(g),78(v),77(v) 17. BD ( 1) C 6 - O 11 1.99358 -0.77789 162(v),155(v) 18. BD ( 1) C 7 - C 8 1.97637 -0.68444 161(v),149(v),57(v),154(g) 88(v),160(g),164(g),165(g) 19. BD ( 2) C 7 - C 8 1.68053 -0.25235 158(v),153(v),91(v) 20. BD ( 1) C 7 - H 10 1.98132 -0.53637 157(v),154(v),107(v),87(v) 162(g),161(v),160(g) 21. BD ( 1) C 8 - H 9 1.98160 -0.52330 152(v),160(v),58(v),97(v) 154(g),162(g),57(v) 22. BD ( 1) O 11 - H 12 1.99151 -0.68499 157(v),87(v) 23. CR ( 1) C 1 1.99936 -10.06591 48(v),149(v),142(v) 24. CR ( 1) C 2 1.99933 -10.16738 38(v),58(v),152(v),154(v) 25. CR ( 1) C 3 1.99896 -10.07007 108(v),68(v),48(v),156(v) 155(v),162(v),165(v) 26. CR ( 1) C 4 1.99909 -10.07574 57(v),78(v),154(v),149(v) 157(v),159(v) 27. CR ( 1) C 5 1.99902 -10.07361 88(v),68(v),161(v),160(v) 152(v),156(v),71(v) 28. CR ( 1) C 6 1.99863 -10.15706 161(g),98(v),78(v),160(g) 157(g),164(v),159(v),162(v) 155(v) 29. CR ( 1) C 7 1.99903 -10.07243 87(v),108(v),157(v),107(v) 154(v),161(v),165(v) 30. CR ( 1) C 8 1.99909 -10.07020 58(v),98(v),152(v),149(v) 160(v),164(v),117(v) 31. CR ( 1) O 11 1.99983 -19.02222 87(v) 32. CR ( 1) O 15 1.99982 -18.88385 47(v) 33. LP ( 1) O 11 1.98477 -0.60807 160(v),87(v),90(v) 34. LP ( 2) O 11 1.89678 -0.30368 158(v),89(v) 35. LP ( 1) O 15 1.97985 -0.69840 47(v),149(v),145(v) 36. LP ( 2) O 15 1.90223 -0.24717 149(v),145(v),50(v),48(v) 37. RY*( 1) C 1 0.00157 0.84360 38. RY*( 2) C 1 0.00083 0.89281 39. RY*( 3) C 1 0.00026 1.66773 40. RY*( 4) C 1 0.00010 1.37383 41. RY*( 5) C 1 0.00001 0.98196 42. RY*( 6) C 1 0.00001 1.72117 43. RY*( 7) C 1 0.00001 4.17771 44. RY*( 8) C 1 0.00001 1.89264 45. RY*( 9) C 1 0.00001 2.08883 46. RY*( 10) C 1 0.00001 2.12105 47. RY*( 1) C 2 0.01518 0.79684 48. RY*( 2) C 2 0.00513 1.31904 49. RY*( 3) C 2 0.00192 1.27918 50. RY*( 4) C 2 0.00161 1.99904 51. RY*( 5) C 2 0.00077 1.66239 52. RY*( 6) C 2 0.00062 1.77756 53. RY*( 7) C 2 0.00021 1.96402 54. RY*( 8) C 2 0.00008 3.82886 55. RY*( 9) C 2 0.00003 1.59302 56. RY*( 10) C 2 0.00001 2.40429 57. RY*( 1) C 3 0.00535 1.19385 58. RY*( 2) C 3 0.00510 1.21687 59. RY*( 3) C 3 0.00074 1.22401 60. RY*( 4) C 3 0.00062 1.90796 61. RY*( 5) C 3 0.00049 0.70620 62. RY*( 6) C 3 0.00024 1.86099 63. RY*( 7) C 3 0.00013 2.19625 64. RY*( 8) C 3 0.00008 2.29059 65. RY*( 9) C 3 0.00005 3.68450 66. RY*( 10) C 3 0.00001 2.86475 67. RY*( 1) C 4 0.00412 1.23252 68. RY*( 2) C 4 0.00236 0.82216 69. RY*( 3) C 4 0.00077 1.83637 70. RY*( 4) C 4 0.00035 0.76401 71. RY*( 5) C 4 0.00021 1.13380 72. RY*( 6) C 4 0.00009 2.35981 73. RY*( 7) C 4 0.00004 3.66183 74. RY*( 8) C 4 0.00004 2.12540 75. RY*( 9) C 4 0.00001 1.71109 76. RY*( 10) C 4 0.00001 2.77546 77. RY*( 1) C 5 0.00434 1.24640 78. RY*( 2) C 5 0.00281 0.71565 79. RY*( 3) C 5 0.00052 1.89499 80. RY*( 4) C 5 0.00048 0.67345 81. RY*( 5) C 5 0.00027 1.09307 82. RY*( 6) C 5 0.00008 2.35442 83. RY*( 7) C 5 0.00004 3.10636 84. RY*( 8) C 5 0.00002 2.45539 85. RY*( 9) C 5 0.00002 1.74190 86. RY*( 10) C 5 0.00001 3.00488 87. RY*( 1) C 6 0.00629 0.93643 88. RY*( 2) C 6 0.00403 1.06434 89. RY*( 3) C 6 0.00172 1.72453 90. RY*( 4) C 6 0.00095 1.84372 91. RY*( 5) C 6 0.00072 1.88173 92. RY*( 6) C 6 0.00032 1.91564 93. RY*( 7) C 6 0.00014 1.84030 94. RY*( 8) C 6 0.00009 0.78805 95. RY*( 9) C 6 0.00006 3.64925 96. RY*( 10) C 6 0.00001 2.71485 97. RY*( 1) C 7 0.00379 1.21837 98. RY*( 2) C 7 0.00284 0.72229 99. RY*( 3) C 7 0.00054 1.88849 100. RY*( 4) C 7 0.00037 1.17295 101. RY*( 5) C 7 0.00032 0.72966 102. RY*( 6) C 7 0.00011 2.24537 103. RY*( 7) C 7 0.00005 3.18378 104. RY*( 8) C 7 0.00002 2.63478 105. RY*( 9) C 7 0.00001 1.68859 106. RY*( 10) C 7 0.00001 2.79984 107. RY*( 1) C 8 0.00536 1.19536 108. RY*( 2) C 8 0.00355 0.78804 109. RY*( 3) C 8 0.00071 1.70971 110. RY*( 4) C 8 0.00029 0.91742 111. RY*( 5) C 8 0.00026 1.07054 112. RY*( 6) C 8 0.00009 2.33574 113. RY*( 7) C 8 0.00004 3.69234 114. RY*( 8) C 8 0.00004 2.26437 115. RY*( 9) C 8 0.00001 1.69928 116. RY*( 10) C 8 0.00001 2.74416 117. RY*( 1) H 9 0.00178 0.58140 118. RY*( 1) H 10 0.00087 0.56272 119. RY*( 1) O 11 0.00100 1.24251 120. RY*( 2) O 11 0.00072 1.03929 121. RY*( 3) O 11 0.00011 1.82656 122. RY*( 4) O 11 0.00005 1.53952 123. RY*( 5) O 11 0.00002 2.10751 124. RY*( 6) O 11 0.00001 2.09261 125. RY*( 7) O 11 0.00001 1.76101 126. RY*( 8) O 11 0.00000 1.80349 127. RY*( 9) O 11 0.00000 3.42318 128. RY*( 10) O 11 0.00001 2.08369 129. RY*( 1) H 12 0.00126 0.63992 130. RY*( 1) H 13 0.00105 0.56382 131. RY*( 1) H 14 0.00079 0.62058 132. RY*( 1) O 15 0.00213 1.17929 133. RY*( 2) O 15 0.00030 1.02574 134. RY*( 3) O 15 0.00016 1.73470 135. RY*( 4) O 15 0.00008 2.54736 136. RY*( 5) O 15 0.00003 1.42592 137. RY*( 6) O 15 0.00003 2.03984 138. RY*( 7) O 15 0.00000 1.85452 139. RY*( 8) O 15 0.00001 1.82722 140. RY*( 9) O 15 0.00001 3.30150 141. RY*( 10) O 15 0.00000 1.88554 142. RY*( 1) H 16 0.00156 0.63552 143. RY*( 1) H 17 0.00087 0.65769 144. RY*( 1) H 18 0.00087 0.65769 145. BD*( 1) C 1 - C 2 0.04592 0.36392 146. BD*( 1) C 1 - H 16 0.00440 0.46208 147. BD*( 1) C 1 - H 17 0.00597 0.44017 148. BD*( 1) C 1 - H 18 0.00597 0.44017 149. BD*( 1) C 2 - C 3 0.06302 0.39071 150. BD*( 1) C 2 - O 15 0.01003 0.50555 151. BD*( 2) C 2 - O 15 0.13507 0.00302 153(v),133(g) 152. BD*( 1) C 3 - C 4 0.01991 0.53535 153. BD*( 2) C 3 - C 4 0.38447 0.01707 163(v),158(v),151(v),70(g) 61(g),69(g),80(v) 154. BD*( 1) C 3 - C 8 0.01854 0.53703 155. BD*( 1) C 4 - C 5 0.01121 0.53109 156. BD*( 1) C 4 - H 14 0.01056 0.45583 157. BD*( 1) C 5 - C 6 0.01865 0.51673 158. BD*( 2) C 5 - C 6 0.37130 0.00981 163(v),153(v),80(g),89(g) 159. BD*( 1) C 5 - H 13 0.01066 0.46173 160. BD*( 1) C 6 - C 7 0.02200 0.51872 161. BD*( 1) C 6 - O 11 0.02999 0.20545 162. BD*( 1) C 7 - C 8 0.01267 0.53278 163. BD*( 2) C 7 - C 8 0.30071 0.01674 153(v),158(v),110(g),101(g) 164. BD*( 1) C 7 - H 10 0.01072 0.45118 165. BD*( 1) C 8 - H 9 0.01267 0.47524 166. BD*( 1) O 11 - H 12 0.00602 0.28163 ------------------------------- Total Lewis 70.38526 ( 97.7573%) Valence non-Lewis 1.51046 ( 2.0979%) Rydberg non-Lewis 0.10428 ( 0.1448%) ------------------------------- Total unit 1 72.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-1-0\SP\RB3LYP\6-31G(d)\C8H8O2\AVANAARTSEN\03-Mar-2019 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\ \1-(4-Hydroxyphenyl)ethanone\\0,1\C\C,1,1.54\C,2,1.54,1,120.\C,3,1.424 5,2,120.,1,0.,0\C,4,1.4245,3,120.,2,180.,0\C,5,1.4245,4,120.,3,0.,0\C, 6,1.4245,5,120.,4,0.00000085,0\C,7,1.4245,6,120.,5,-0.00000085,0\H,8,1 .09,7,120.,6,180.,0\H,7,1.09,6,120.,5,180.,0\O,6,1.5,5,120.,4,-180.,0\ H,11,1.05,6,120.,5,-179.9999985,0\H,5,1.09,4,120.,3,-180.,0\H,4,1.09,5 ,120.,6,179.9999988,0\O,2,1.275,1,120.,3,-179.9999991,0\H,1,1.09,2,109 .47122063,3,-180.,0\H,1,1.09,2,109.47122063,3,-60.,0\H,1,1.09,2,109.47 122063,3,60.,0\\Version=ES64L-G16RevB.01\State=1-A'\HF=-460.0816263\RM SD=6.122e-09\Dipole=0.8965851,0.,0.0645045\Quadrupole=-9.5969284,-2.20 87178,11.8056462,0.,3.2379376,0.\PG=CS [SG(C8H6O2),X(H2)]\\@ IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 0 hours 1 minutes 15.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 15.3 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 16:55:31 2019.