Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/608879/Gau-5575.inp" -scrdir="/scratch/webmo-5066/608879/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5576. 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; ---------- C8H7O2(-1) ---------- Symbolic Z-matrix: Charge = -1 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 5 B11 4 A10 3 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.54 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 1.09 B12 1.09 B13 1.275 B14 1.09 B15 1.09 B16 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 109.47122 A14 109.47122 A15 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 -60. D14 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 4.744953 -0.000000 1.765000 13 1 0 2.567332 -0.000000 0.507750 14 8 0 -1.104182 0.000000 2.177500 15 1 0 -1.027662 0.000000 -0.363333 16 1 0 0.513831 0.889981 -0.363333 17 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 5.062589 4.750285 3.454536 2.184034 1.090000 13 H 2.617060 2.767081 2.184034 1.090000 2.184034 14 O 2.441460 1.275000 2.441460 3.717006 4.906957 15 H 1.090000 2.163046 3.566881 4.095098 5.519289 16 H 1.090000 2.163046 2.934438 2.975699 4.329453 17 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 2.184034 3.454536 3.939000 5.029000 4.355242 13 H 3.454536 3.939000 3.454536 4.355242 5.029000 14 O 5.146350 4.316192 2.892649 2.578783 4.976402 15 H 6.333094 6.005072 4.729500 4.854364 6.909050 16 H 5.328198 5.305265 4.272757 4.728993 6.310303 17 H 5.328198 5.305265 4.272757 4.728993 6.310303 11 12 13 14 15 11 O 0.000000 12 H 2.742582 0.000000 13 H 4.714771 2.514500 0.000000 14 O 6.619246 5.863663 4.033371 0.000000 15 H 7.813451 6.152470 3.699023 2.541985 0.000000 16 H 6.732512 4.819156 2.401608 3.140998 1.779963 17 H 6.732512 4.819156 2.401608 3.140998 1.779963 16 17 16 H 0.000000 17 H 1.779963 0.000000 Stoichiometry C8H7O2(1-) Framework group CS[SG(C8H5O2),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275741 -2.926577 -0.000000 2 6 0 0.057938 -2.156577 -0.000000 3 6 0 0.057938 -0.616577 -0.000000 4 6 0 -1.175715 0.095673 -0.000000 5 6 0 -1.175715 1.520173 -0.000000 6 6 0 0.057938 2.232423 0.000000 7 6 0 1.291592 1.520173 0.000000 8 6 0 1.291592 0.095673 0.000000 9 1 0 2.235559 -0.449327 0.000000 10 1 0 2.235559 2.065173 0.000000 11 8 0 0.057938 3.732423 0.000000 12 1 0 -2.119683 2.065173 -0.000000 13 1 0 -2.119683 -0.449327 -0.000000 14 8 0 1.162121 -2.794077 0.000000 15 1 0 -1.076566 -3.998225 -0.000000 16 1 0 -1.847312 -2.663253 0.889981 17 1 0 -1.847312 -2.663253 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5379076 0.7572760 0.6262300 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 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 42 symmetry adapted cartesian basis functions of A" symmetry. There are 122 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 457.6075358244 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 5.24D-04 NBF= 122 42 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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') 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. EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -459.508424508 A.U. after 19 cycles NFock= 19 Conv=0.59D-08 -V/T= 2.0109 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.97975 -18.88554 -10.13280 -10.07141 -10.06432 Alpha occ. eigenvalues -- -10.04980 -10.04365 -10.04005 -10.02852 -10.02714 Alpha occ. eigenvalues -- -0.85376 -0.70081 -0.66066 -0.61699 -0.57945 Alpha occ. eigenvalues -- -0.55448 -0.44395 -0.44305 -0.39189 -0.33721 Alpha occ. eigenvalues -- -0.31595 -0.30252 -0.29452 -0.28140 -0.26365 Alpha occ. eigenvalues -- -0.25602 -0.22755 -0.21853 -0.19024 -0.18791 Alpha occ. eigenvalues -- -0.14229 -0.10879 -0.09851 -0.09278 -0.01601 Alpha occ. eigenvalues -- -0.00855 Alpha virt. eigenvalues -- 0.10576 0.14950 0.20661 0.21550 0.25641 Alpha virt. eigenvalues -- 0.26511 0.28672 0.28938 0.31285 0.32743 Alpha virt. eigenvalues -- 0.33313 0.33565 0.37309 0.40710 0.42483 Alpha virt. eigenvalues -- 0.46470 0.47848 0.50673 0.51904 0.63905 Alpha virt. eigenvalues -- 0.65963 0.66539 0.67099 0.68877 0.70744 Alpha virt. eigenvalues -- 0.72644 0.73271 0.73869 0.74153 0.75502 Alpha virt. eigenvalues -- 0.77216 0.78404 0.80278 0.81205 0.83070 Alpha virt. eigenvalues -- 0.83099 0.87364 0.88552 0.93495 0.94824 Alpha virt. eigenvalues -- 0.97333 0.98541 0.99927 1.00778 1.01067 Alpha virt. eigenvalues -- 1.04180 1.04640 1.06676 1.08538 1.12199 Alpha virt. eigenvalues -- 1.13580 1.15913 1.16282 1.21280 1.22686 Alpha virt. eigenvalues -- 1.24176 1.26878 1.29696 1.30960 1.35453 Alpha virt. eigenvalues -- 1.38371 1.41481 1.44773 1.48533 1.53917 Alpha virt. eigenvalues -- 1.56009 1.57360 1.58849 1.60397 1.62174 Alpha virt. eigenvalues -- 1.63264 1.66655 1.76249 1.77164 1.81822 Alpha virt. eigenvalues -- 1.91339 1.91408 1.94417 1.95136 1.98519 Alpha virt. eigenvalues -- 1.99279 2.06170 2.07550 2.07954 2.10372 Alpha virt. eigenvalues -- 2.11799 2.12196 2.13714 2.16894 2.18030 Alpha virt. eigenvalues -- 2.20423 2.21267 2.28126 2.28585 2.36152 Alpha virt. eigenvalues -- 2.36303 2.39942 2.43508 2.43749 2.44156 Alpha virt. eigenvalues -- 2.50278 2.52552 2.59641 2.59976 2.66660 Alpha virt. eigenvalues -- 2.68585 2.74133 2.76912 2.77950 2.83783 Alpha virt. eigenvalues -- 2.88114 2.95234 3.01867 3.07858 3.10821 Alpha virt. eigenvalues -- 3.13765 3.26464 3.50403 4.04824 4.08572 Alpha virt. eigenvalues -- 4.20624 4.26327 4.29239 4.33932 4.47954 Alpha virt. eigenvalues -- 4.50302 4.65567 4.88057 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.97975 -18.88554 -10.13280 -10.07141 -10.06432 1 1 C 1S 0.00001 0.00000 0.00152 0.99292 -0.00002 2 2S 0.00012 0.00000 -0.00014 0.05038 0.00001 3 2PX -0.00003 0.00000 -0.00019 -0.00016 -0.00001 4 2PY -0.00002 0.00000 -0.00003 0.00009 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00126 -0.00004 0.00509 -0.01881 -0.00005 7 3PX -0.00019 -0.00003 0.00194 -0.00151 0.00006 8 3PY -0.00098 0.00002 0.00205 -0.00117 -0.00017 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00001 -0.00000 -0.00054 -0.00931 0.00001 11 4YY -0.00005 0.00000 -0.00015 -0.00914 0.00000 12 4ZZ -0.00001 0.00000 -0.00005 -0.00911 -0.00001 13 4XY -0.00006 0.00000 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0.00000 0.00000 0.00000 -0.00558 0.00000 156 4XY 0.00000 0.00000 0.00000 -0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 159 15 H 1S -0.00001 -0.00000 -0.00000 -0.00002 -0.00053 160 2S -0.00008 0.00108 0.00000 0.00182 0.00058 161 16 H 1S 0.00000 -0.00000 -0.00000 0.00001 0.00006 162 2S 0.00030 -0.00001 -0.00012 0.00006 0.00229 163 17 H 1S 0.00000 -0.00000 -0.00000 0.00001 0.00006 164 2S 0.00030 -0.00001 -0.00012 0.00006 0.00229 151 152 153 154 155 151 3PY 0.36259 152 3PZ 0.00000 0.28451 153 4XX 0.00000 0.00000 0.00250 154 4YY 0.00000 0.00000 -0.00001 0.00115 155 4ZZ 0.00000 0.00000 0.00004 0.00008 0.00030 156 4XY 0.00000 0.00000 0.00000 0.00000 -0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 H 1S -0.00013 -0.00000 -0.00000 0.00000 -0.00000 160 2S 0.00554 0.00000 -0.00012 -0.00006 -0.00002 161 16 H 1S -0.00000 -0.00003 -0.00000 0.00000 0.00000 162 2S -0.00007 -0.00097 0.00002 -0.00000 0.00000 163 17 H 1S -0.00000 -0.00003 -0.00000 0.00000 0.00000 164 2S -0.00007 -0.00097 0.00002 -0.00000 0.00000 156 157 158 159 160 156 4XY 0.00123 157 4XZ 0.00000 0.00137 158 4YZ 0.00000 0.00000 0.00040 159 15 H 1S 0.00000 -0.00000 0.00000 0.21108 160 2S 0.00007 -0.00000 -0.00000 0.10561 0.15335 161 16 H 1S 0.00000 -0.00000 -0.00000 -0.00043 -0.00582 162 2S 0.00000 -0.00001 -0.00000 -0.00617 -0.01297 163 17 H 1S 0.00000 -0.00000 -0.00000 -0.00043 -0.00582 164 2S 0.00000 -0.00001 -0.00000 -0.00617 -0.01297 161 162 163 164 161 16 H 1S 0.21213 162 2S 0.10695 0.14440 163 17 H 1S -0.00036 -0.00597 0.21213 164 2S -0.00597 -0.01709 0.10695 0.14440 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.68065 3 2PX 0.71205 4 2PY 0.71379 5 2PZ 0.71216 6 3S 0.63249 7 3PX 0.35481 8 3PY 0.34745 9 3PZ 0.34717 10 4XX -0.00293 11 4YY 0.00637 12 4ZZ 0.00693 13 4XY 0.00562 14 4XZ 0.00984 15 4YZ 0.00220 16 2 C 1S 1.99213 17 2S 0.72605 18 2PX 0.70372 19 2PY 0.72569 20 2PZ 0.46816 21 3S 0.45428 22 3PX 0.04773 23 3PY 0.15166 24 3PZ 0.33475 25 4XX 0.01112 26 4YY 0.00589 27 4ZZ -0.02594 28 4XY 0.02527 29 4XZ 0.01099 30 4YZ 0.00853 31 3 C 1S 1.99186 32 2S 0.69770 33 2PX 0.74566 34 2PY 0.69612 35 2PZ 0.62937 36 3S 0.50634 37 3PX 0.06442 38 3PY 0.14419 39 3PZ 0.46511 40 4XX 0.00230 41 4YY 0.00397 42 4ZZ -0.02311 43 4XY 0.01132 44 4XZ 0.00600 45 4YZ 0.00321 46 4 C 1S 1.99193 47 2S 0.70657 48 2PX 0.73353 49 2PY 0.75244 50 2PZ 0.55563 51 3S 0.55090 52 3PX 0.22019 53 3PY 0.21615 54 3PZ 0.46496 55 4XX 0.00870 56 4YY 0.00222 57 4ZZ -0.02502 58 4XY 0.01380 59 4XZ 0.00301 60 4YZ 0.00627 61 5 C 1S 1.99188 62 2S 0.70307 63 2PX 0.73655 64 2PY 0.73536 65 2PZ 0.58810 66 3S 0.55337 67 3PX 0.21077 68 3PY 0.18593 69 3PZ 0.48125 70 4XX 0.00978 71 4YY 0.00183 72 4ZZ -0.02430 73 4XY 0.01279 74 4XZ 0.00226 75 4YZ 0.00437 76 6 C 1S 1.99210 77 2S 0.72035 78 2PX 0.75263 79 2PY 0.66396 80 2PZ 0.50571 81 3S 0.49637 82 3PX 0.07566 83 3PY 0.05262 84 3PZ 0.37195 85 4XX -0.00061 86 4YY 0.00335 87 4ZZ -0.02437 88 4XY 0.02403 89 4XZ 0.00498 90 4YZ 0.01143 91 7 C 1S 1.99189 92 2S 0.70341 93 2PX 0.73690 94 2PY 0.73831 95 2PZ 0.58321 96 3S 0.55545 97 3PX 0.20768 98 3PY 0.18635 99 3PZ 0.47899 100 4XX 0.00967 101 4YY 0.00182 102 4ZZ -0.02435 103 4XY 0.01301 104 4XZ 0.00227 105 4YZ 0.00433 106 8 C 1S 1.99193 107 2S 0.70818 108 2PX 0.74219 109 2PY 0.75359 110 2PZ 0.54480 111 3S 0.56055 112 3PX 0.24218 113 3PY 0.19491 114 3PZ 0.43756 115 4XX 0.00900 116 4YY 0.00189 117 4ZZ -0.02479 118 4XY 0.01348 119 4XZ 0.00306 120 4YZ 0.00599 121 9 H 1S 0.53060 122 2S 0.35854 123 10 H 1S 0.53263 124 2S 0.37938 125 11 O 1S 1.99292 126 2S 0.90372 127 2PX 1.11184 128 2PY 0.72650 129 2PZ 0.91749 130 3S 1.12942 131 3PX 0.79257 132 3PY 0.50184 133 3PZ 0.68710 134 4XX -0.02147 135 4YY 0.00569 136 4ZZ -0.01747 137 4XY 0.00245 138 4XZ 0.00002 139 4YZ 0.00340 140 12 H 1S 0.53285 141 2S 0.38302 142 13 H 1S 0.53803 143 2S 0.38288 144 14 O 1S 1.99253 145 2S 0.90453 146 2PX 0.94590 147 2PY 1.06823 148 2PZ 0.83204 149 3S 1.05830 150 3PX 0.51639 151 3PY 0.65694 152 3PZ 0.58261 153 4XX -0.00387 154 4YY -0.01262 155 4ZZ -0.01028 156 4XY 0.00736 157 4XZ 0.00638 158 4YZ 0.00205 159 15 H 1S 0.52593 160 2S 0.33152 161 16 H 1S 0.52627 162 2S 0.32331 163 17 H 1S 0.52627 164 2S 0.32331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.409055 0.273962 -0.107452 -0.010831 -0.000136 -0.000019 2 C 0.273962 4.634601 0.340297 -0.037664 0.003571 -0.000019 3 C -0.107452 0.340297 5.007099 0.468613 -0.024623 -0.027166 4 C -0.010831 -0.037664 0.468613 5.189017 0.408959 0.000167 5 C -0.000136 0.003571 -0.024623 0.408959 5.232974 0.419486 6 C -0.000019 -0.000019 -0.027166 0.000167 0.419486 4.548756 7 C -0.000047 0.005107 -0.028513 -0.028887 -0.074098 0.412953 8 C 0.008908 -0.031165 0.465176 -0.078689 -0.027985 0.001439 9 H 0.000514 -0.008776 -0.041672 0.005791 0.000199 0.002596 10 H 0.000001 -0.000105 0.003983 0.000006 0.007858 -0.032353 11 O -0.000000 0.000000 0.000014 0.004199 -0.049032 0.353179 12 H 0.000007 -0.000093 0.004143 -0.056706 0.335388 -0.031580 13 H 0.007350 -0.014333 -0.041651 0.332895 -0.039664 0.002707 14 O -0.088373 0.525648 -0.083247 0.003726 -0.000033 -0.000015 15 H 0.337044 -0.017173 0.004457 0.000206 0.000002 0.000000 16 H 0.345279 -0.016910 0.002499 0.000242 0.000072 0.000004 17 H 0.345279 -0.016910 0.002499 0.000242 0.000072 0.000004 7 8 9 10 11 12 1 C -0.000047 0.008908 0.000514 0.000001 -0.000000 0.000007 2 C 0.005107 -0.031165 -0.008776 -0.000105 0.000000 -0.000093 3 C -0.028513 0.465176 -0.041672 0.003983 0.000014 0.004143 4 C -0.028887 -0.078689 0.005791 0.000006 0.004199 -0.056706 5 C -0.074098 -0.027985 0.000199 0.007858 -0.049032 0.335388 6 C 0.412953 0.001439 0.002596 -0.032353 0.353179 -0.031580 7 C 5.259535 0.386678 -0.040595 0.337126 -0.049219 0.007965 8 C 0.386678 5.165691 0.340547 -0.055467 0.003947 -0.000084 9 H -0.040595 0.340547 0.621651 -0.004981 -0.000037 0.000018 10 H 0.337126 -0.055467 -0.004981 0.655093 0.000987 -0.000156 11 O -0.049219 0.003947 -0.000037 0.000987 8.471078 0.000941 12 H 0.007965 -0.000084 0.000018 -0.000156 0.000941 0.661578 13 H 0.000124 0.005841 -0.000179 0.000018 -0.000042 -0.005540 14 O 0.000841 0.000381 0.014112 0.000002 -0.000000 0.000000 15 H 0.000001 -0.000115 -0.000015 -0.000000 -0.000000 -0.000000 16 H -0.000005 -0.000294 -0.000016 0.000000 -0.000000 -0.000005 17 H -0.000005 -0.000294 -0.000016 0.000000 -0.000000 -0.000005 13 14 15 16 17 1 C 0.007350 -0.088373 0.337044 0.345279 0.345279 2 C -0.014333 0.525648 -0.017173 -0.016910 -0.016910 3 C -0.041651 -0.083247 0.004457 0.002499 0.002499 4 C 0.332895 0.003726 0.000206 0.000242 0.000242 5 C -0.039664 -0.000033 0.000002 0.000072 0.000072 6 C 0.002707 -0.000015 0.000000 0.000004 0.000004 7 C 0.000124 0.000841 0.000001 -0.000005 -0.000005 8 C 0.005841 0.000381 -0.000115 -0.000294 -0.000294 9 H -0.000179 0.014112 -0.000015 -0.000016 -0.000016 10 H 0.000018 0.000002 -0.000000 0.000000 0.000000 11 O -0.000042 -0.000000 -0.000000 -0.000000 -0.000000 12 H -0.005540 0.000000 -0.000000 -0.000005 -0.000005 13 H 0.670307 0.000049 -0.000032 0.001528 0.001528 14 O 0.000049 8.162080 0.008224 0.001552 0.001552 15 H -0.000032 0.008224 0.575646 -0.025397 -0.025397 16 H 0.001528 0.001552 -0.025397 0.570426 -0.029395 17 H 0.001528 0.001552 -0.025397 -0.029395 0.570426 Mulliken charges: 1 1 C -0.520539 2 C 0.359962 3 C 0.055544 4 C -0.201285 5 C -0.193011 6 C 0.349861 7 C -0.188960 8 C -0.184515 9 H 0.110859 10 H 0.087988 11 O -0.736016 12 H 0.084130 13 H 0.079094 14 O -0.546499 15 H 0.142548 16 H 0.150419 17 H 0.150419 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077153 2 C 0.359962 3 C 0.055544 4 C -0.122191 5 C -0.108881 6 C 0.349861 7 C -0.100972 8 C -0.073656 11 O -0.736016 14 O -0.546499 Electronic spatial extent (au): = 1738.7181 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5757 Y= -6.6079 Z= 0.0000 Tot= 7.0921 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.2613 YY= -111.6502 ZZ= -61.2531 XY= 7.0021 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.7936 YY= -33.5954 ZZ= 16.8018 XY= 7.0021 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3720 YYY= -118.0801 ZZZ= 0.0000 XYY= -21.6596 XXY= 9.0878 XXZ= 0.0000 XZZ= 0.6627 YZZ= -4.5144 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -464.7314 YYYY= -2422.3605 ZZZZ= -67.1267 XXXY= -37.1080 XXXZ= -0.0000 YYYX= 5.4076 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -393.8544 XXZZ= -93.2602 YYZZ= -299.8589 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -13.4750 N-N= 4.576075358244D+02 E-N=-1.998176947219D+03 KE= 4.545406649107D+02 Symmetry A' KE= 4.385190450403D+02 Symmetry A" KE= 1.602161987042D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.979752 29.029200 2 O -18.885544 29.036832 3 O -10.132800 15.889998 4 O -10.071410 15.881396 5 O -10.064323 15.889866 6 O -10.049798 15.882497 7 O -10.043649 15.882143 8 O -10.040050 15.883757 9 O -10.028518 15.881989 10 O -10.027139 15.882028 11 O -0.853756 2.574885 12 O -0.700806 1.922334 13 O -0.660661 1.981223 14 O -0.616994 1.489184 15 O -0.579451 1.570183 16 O -0.554482 1.790621 17 O -0.443952 1.475188 18 O -0.443046 1.684013 19 O -0.391893 1.394448 20 O -0.337205 1.354024 21 O -0.315953 0.967253 22 O -0.302517 1.273250 23 O -0.294523 1.450623 24 O -0.281398 1.373411 25 O -0.263651 1.230751 26 O -0.256020 1.803391 27 O -0.227550 1.698011 28 O -0.218534 1.246604 29 O -0.190242 1.413018 30 O -0.187908 1.387713 31 O -0.142292 2.077900 32 O -0.108794 1.377956 33 O -0.098512 2.273996 34 O -0.092775 1.106772 35 O -0.016010 2.289364 36 O -0.008555 1.924512 37 V 0.105761 1.812918 38 V 0.149501 1.333713 39 V 0.206611 1.666903 40 V 0.215498 1.030449 41 V 0.256408 1.056100 42 V 0.265109 0.997984 43 V 0.286723 1.067320 44 V 0.289385 1.003187 45 V 0.312848 1.086694 46 V 0.327429 1.801971 47 V 0.333129 1.767762 48 V 0.335653 1.419582 49 V 0.373085 2.440101 50 V 0.407097 1.962093 51 V 0.424827 1.756314 52 V 0.464703 1.781586 53 V 0.478480 1.522039 54 V 0.506732 2.209261 55 V 0.519037 2.230333 56 V 0.639052 2.106619 57 V 0.659626 1.909813 58 V 0.665394 2.515872 59 V 0.670986 2.204787 60 V 0.688774 1.941098 61 V 0.707438 1.979497 62 V 0.726443 2.237659 63 V 0.732710 2.095781 64 V 0.738688 2.021704 65 V 0.741528 2.286523 66 V 0.755018 2.086520 67 V 0.772159 2.475506 68 V 0.784038 2.249177 69 V 0.802776 2.565129 70 V 0.812050 2.229435 71 V 0.830697 2.734618 72 V 0.830995 2.187700 73 V 0.873643 2.265535 74 V 0.885525 2.206171 75 V 0.934946 2.317478 76 V 0.948237 2.723713 77 V 0.973330 2.704710 78 V 0.985412 2.629369 79 V 0.999271 2.587477 80 V 1.007783 2.541633 81 V 1.010674 2.612448 82 V 1.041802 2.499803 83 V 1.046399 2.574761 84 V 1.066760 2.524638 85 V 1.085380 2.489040 86 V 1.121987 2.418520 87 V 1.135804 2.527919 88 V 1.159135 3.437318 89 V 1.162823 2.432684 90 V 1.212796 3.515465 91 V 1.226860 2.437605 92 V 1.241760 2.584476 93 V 1.268782 2.818733 94 V 1.296959 3.150297 95 V 1.309605 2.435359 96 V 1.354529 2.387895 97 V 1.383706 2.730983 98 V 1.414809 2.383094 99 V 1.447730 2.691076 100 V 1.485327 2.468578 101 V 1.539175 2.754172 102 V 1.560094 2.560309 103 V 1.573604 2.623938 104 V 1.588485 2.528818 105 V 1.603970 2.621045 106 V 1.621739 2.571243 107 V 1.632642 2.640414 108 V 1.666550 2.675975 109 V 1.762487 2.910408 110 V 1.771635 2.839274 111 V 1.818223 3.136857 112 V 1.913388 3.101101 113 V 1.914077 2.828381 114 V 1.944167 3.188063 115 V 1.951362 3.236356 116 V 1.985187 2.984844 117 V 1.992794 3.011213 118 V 2.061702 3.130395 119 V 2.075498 2.809699 120 V 2.079539 3.165515 121 V 2.103724 3.209075 122 V 2.117987 2.982463 123 V 2.121963 3.436300 124 V 2.137144 3.133184 125 V 2.168936 3.525449 126 V 2.180295 3.388950 127 V 2.204233 3.229351 128 V 2.212673 3.462544 129 V 2.281261 3.505484 130 V 2.285846 3.309097 131 V 2.361522 3.532304 132 V 2.363030 3.605278 133 V 2.399417 3.697742 134 V 2.435076 3.508660 135 V 2.437494 3.513829 136 V 2.441556 3.574764 137 V 2.502777 3.868345 138 V 2.525522 3.634584 139 V 2.596412 4.111992 140 V 2.599756 3.606238 141 V 2.666603 4.162056 142 V 2.685851 3.758871 143 V 2.741328 4.139282 144 V 2.769122 4.240384 145 V 2.779496 3.884968 146 V 2.837833 4.289571 147 V 2.881140 4.469698 148 V 2.952342 4.489088 149 V 3.018669 4.519143 150 V 3.078582 4.830840 151 V 3.108212 4.643429 152 V 3.137649 4.642788 153 V 3.264640 4.905385 154 V 3.504028 5.123915 155 V 4.048243 10.309233 156 V 4.085721 10.313675 157 V 4.206245 10.224594 158 V 4.263267 10.158762 159 V 4.292392 10.313062 160 V 4.339320 10.213233 161 V 4.479535 10.143070 162 V 4.503018 10.277028 163 V 4.655673 10.256824 164 V 4.880565 10.437908 Total kinetic energy from orbitals= 4.545406649107D+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: C8H7O2(-1) Storage needed: 81736 in NPA, 108380 in NBO ( 104855985 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99937 -9.94206 2 C 1 S Val( 2S) 1.12818 -0.15865 3 C 1 S Ryd( 3S) 0.00026 1.41436 4 C 1 S Ryd( 4S) 0.00001 4.33635 5 C 1 px Val( 2p) 1.16141 0.02069 6 C 1 px Ryd( 3p) 0.00105 0.65832 7 C 1 py Val( 2p) 1.22102 0.02286 8 C 1 py Ryd( 3p) 0.00163 0.83980 9 C 1 pz Val( 2p) 1.23625 0.02274 10 C 1 pz Ryd( 3p) 0.00008 0.73838 11 C 1 dxy Ryd( 3d) 0.00062 2.25153 12 C 1 dxz Ryd( 3d) 0.00095 2.22545 13 C 1 dyz Ryd( 3d) 0.00027 1.94798 14 C 1 dx2y2 Ryd( 3d) 0.00075 2.31877 15 C 1 dz2 Ryd( 3d) 0.00066 2.25575 16 C 2 S Cor( 1S) 1.99933 -10.01528 17 C 2 S Val( 2S) 0.87627 -0.05362 18 C 2 S Ryd( 3S) 0.00371 1.31780 19 C 2 S Ryd( 4S) 0.00014 3.99799 20 C 2 px Val( 2p) 0.82805 0.12313 21 C 2 px Ryd( 3p) 0.01491 1.06491 22 C 2 py Val( 2p) 0.94905 0.11371 23 C 2 py Ryd( 3p) 0.00775 0.90864 24 C 2 pz Val( 2p) 0.78718 0.02986 25 C 2 pz Ryd( 3p) 0.00206 0.76467 26 C 2 dxy Ryd( 3d) 0.00165 2.64658 27 C 2 dxz Ryd( 3d) 0.00105 2.24056 28 C 2 dyz Ryd( 3d) 0.00090 2.08441 29 C 2 dx2y2 Ryd( 3d) 0.00220 2.61315 30 C 2 dz2 Ryd( 3d) 0.00026 2.46179 31 C 3 S Cor( 1S) 1.99895 -9.89651 32 C 3 S Val( 2S) 0.90950 -0.00459 33 C 3 S Ryd( 3S) 0.00104 1.17267 34 C 3 S Ryd( 4S) 0.00004 4.38598 35 C 3 px Val( 2p) 1.09432 0.10200 36 C 3 px Ryd( 3p) 0.00563 1.24573 37 C 3 py Val( 2p) 1.07099 0.09233 38 C 3 py Ryd( 3p) 0.00484 1.33992 39 C 3 pz Val( 2p) 1.14118 0.04908 40 C 3 pz Ryd( 3p) 0.00112 0.85350 41 C 3 dxy Ryd( 3d) 0.00065 2.63571 42 C 3 dxz Ryd( 3d) 0.00053 2.07717 43 C 3 dyz Ryd( 3d) 0.00031 2.04148 44 C 3 dx2y2 Ryd( 3d) 0.00077 2.57399 45 C 3 dz2 Ryd( 3d) 0.00035 2.47432 46 C 4 S Cor( 1S) 1.99909 -9.90514 47 C 4 S Val( 2S) 0.96143 -0.02584 48 C 4 S Ryd( 3S) 0.00038 1.29243 49 C 4 S Ryd( 4S) 0.00005 4.25086 50 C 4 px Val( 2p) 1.14393 0.09956 51 C 4 px Ryd( 3p) 0.00417 1.15936 52 C 4 py Val( 2p) 1.10103 0.10087 53 C 4 py Ryd( 3p) 0.00314 1.03684 54 C 4 pz Val( 2p) 1.01064 0.04062 55 C 4 pz Ryd( 3p) 0.00070 0.77222 56 C 4 dxy Ryd( 3d) 0.00092 2.51121 57 C 4 dxz Ryd( 3d) 0.00031 1.98997 58 C 4 dyz Ryd( 3d) 0.00066 2.03979 59 C 4 dx2y2 Ryd( 3d) 0.00061 2.56449 60 C 4 dz2 Ryd( 3d) 0.00044 2.44122 61 C 5 S Cor( 1S) 1.99901 -9.88624 62 C 5 S Val( 2S) 0.98143 -0.02328 63 C 5 S Ryd( 3S) 0.00084 1.19517 64 C 5 S Ryd( 4S) 0.00006 4.36388 65 C 5 px Val( 2p) 1.17335 0.10157 66 C 5 px Ryd( 3p) 0.00460 1.15881 67 C 5 py Val( 2p) 1.07571 0.12247 68 C 5 py Ryd( 3p) 0.00536 0.99443 69 C 5 pz Val( 2p) 1.06507 0.05410 70 C 5 pz Ryd( 3p) 0.00136 0.78526 71 C 5 dxy Ryd( 3d) 0.00082 2.52050 72 C 5 dxz Ryd( 3d) 0.00029 1.99659 73 C 5 dyz Ryd( 3d) 0.00043 2.05855 74 C 5 dx2y2 Ryd( 3d) 0.00074 2.54291 75 C 5 dz2 Ryd( 3d) 0.00043 2.45475 76 C 6 S Cor( 1S) 1.99870 -9.93972 77 C 6 S Val( 2S) 0.89370 0.00766 78 C 6 S Ryd( 3S) 0.00056 1.54782 79 C 6 S Ryd( 4S) 0.00007 4.01458 80 C 6 px Val( 2p) 1.03429 0.15395 81 C 6 px Ryd( 3p) 0.00781 1.06817 82 C 6 py Val( 2p) 0.84539 0.14161 83 C 6 py Ryd( 3p) 0.01101 1.09407 84 C 6 pz Val( 2p) 0.89910 0.08232 85 C 6 pz Ryd( 3p) 0.00273 0.83481 86 C 6 dxy Ryd( 3d) 0.00193 2.60873 87 C 6 dxz Ryd( 3d) 0.00042 2.09415 88 C 6 dyz Ryd( 3d) 0.00177 2.08150 89 C 6 dx2y2 Ryd( 3d) 0.00107 2.57928 90 C 6 dz2 Ryd( 3d) 0.00038 2.48342 91 C 7 S Cor( 1S) 1.99900 -9.88525 92 C 7 S Val( 2S) 0.98436 -0.02291 93 C 7 S Ryd( 3S) 0.00071 1.19232 94 C 7 S Ryd( 4S) 0.00006 4.37001 95 C 7 px Val( 2p) 1.17217 0.10363 96 C 7 px Ryd( 3p) 0.00429 1.16393 97 C 7 py Val( 2p) 1.07891 0.12390 98 C 7 py Ryd( 3p) 0.00521 0.99597 99 C 7 pz Val( 2p) 1.05689 0.05597 100 C 7 pz Ryd( 3p) 0.00111 0.78763 101 C 7 dxy Ryd( 3d) 0.00084 2.52228 102 C 7 dxz Ryd( 3d) 0.00029 1.99803 103 C 7 dyz Ryd( 3d) 0.00045 2.05961 104 C 7 dx2y2 Ryd( 3d) 0.00074 2.54353 105 C 7 dz2 Ryd( 3d) 0.00043 2.45455 106 C 8 S Cor( 1S) 1.99909 -9.89934 107 C 8 S Val( 2S) 0.96671 -0.01976 108 C 8 S Ryd( 3S) 0.00049 1.28465 109 C 8 S Ryd( 4S) 0.00005 4.27235 110 C 8 px Val( 2p) 1.15515 0.10552 111 C 8 px Ryd( 3p) 0.00461 1.15773 112 C 8 py Val( 2p) 1.09186 0.11364 113 C 8 py Ryd( 3p) 0.00488 1.01088 114 C 8 pz Val( 2p) 0.97737 0.05069 115 C 8 pz Ryd( 3p) 0.00087 0.77655 116 C 8 dxy Ryd( 3d) 0.00089 2.51681 117 C 8 dxz Ryd( 3d) 0.00032 1.99639 118 C 8 dyz Ryd( 3d) 0.00062 2.04761 119 C 8 dx2y2 Ryd( 3d) 0.00063 2.55949 120 C 8 dz2 Ryd( 3d) 0.00043 2.44598 121 H 9 S Val( 1S) 0.76558 0.23998 122 H 9 S Ryd( 2S) 0.00198 0.72668 123 H 10 S Val( 1S) 0.77345 0.24125 124 H 10 S Ryd( 2S) 0.00197 0.72500 125 O 11 S Cor( 1S) 1.99993 -18.69663 126 O 11 S Val( 2S) 1.82667 -0.66334 127 O 11 S Ryd( 3S) 0.00060 1.87041 128 O 11 S Ryd( 4S) 0.00002 3.68340 129 O 11 px Val( 2p) 1.94860 -0.00685 130 O 11 px Ryd( 3p) 0.00078 1.30086 131 O 11 py Val( 2p) 1.35084 0.01043 132 O 11 py Ryd( 3p) 0.00006 1.32244 133 O 11 pz Val( 2p) 1.62456 0.00391 134 O 11 pz Ryd( 3p) 0.00050 1.21600 135 O 11 dxy Ryd( 3d) 0.00061 2.40199 136 O 11 dxz Ryd( 3d) 0.00000 2.08504 137 O 11 dyz Ryd( 3d) 0.00091 2.19263 138 O 11 dx2y2 Ryd( 3d) 0.00083 2.63759 139 O 11 dz2 Ryd( 3d) 0.00021 2.25733 140 H 12 S Val( 1S) 0.77521 0.23764 141 H 12 S Ryd( 2S) 0.00202 0.72271 142 H 13 S Val( 1S) 0.79067 0.20932 143 H 13 S Ryd( 2S) 0.00118 0.76446 144 O 14 S Cor( 1S) 1.99982 -18.72907 145 O 14 S Val( 2S) 1.72016 -0.74025 146 O 14 S Ryd( 3S) 0.00033 1.88403 147 O 14 S Ryd( 4S) 0.00006 3.65868 148 O 14 px Val( 2p) 1.64756 -0.12743 149 O 14 px Ryd( 3p) 0.00066 1.36781 150 O 14 py Val( 2p) 1.81756 -0.10916 151 O 14 py Ryd( 3p) 0.00163 1.34604 152 O 14 pz Val( 2p) 1.43533 -0.08644 153 O 14 pz Ryd( 3p) 0.00082 1.15532 154 O 14 dxy Ryd( 3d) 0.00341 2.40724 155 O 14 dxz Ryd( 3d) 0.00270 1.99753 156 O 14 dyz Ryd( 3d) 0.00079 1.98074 157 O 14 dx2y2 Ryd( 3d) 0.00317 2.25066 158 O 14 dz2 Ryd( 3d) 0.00103 2.17129 159 H 15 S Val( 1S) 0.76180 0.19624 160 H 15 S Ryd( 2S) 0.00232 0.74636 161 H 16 S Val( 1S) 0.76442 0.18310 162 H 16 S Ryd( 2S) 0.00111 0.77302 163 H 17 S Val( 1S) 0.76442 0.18310 164 H 17 S Ryd( 2S) 0.00111 0.77302 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 -0.75250 1.99937 4.74686 0.00627 6.75250 C 2 0.52547 1.99933 3.44056 0.03464 5.47453 C 3 -0.23022 1.99895 4.21599 0.01529 6.23022 C 4 -0.22750 1.99909 4.21703 0.01138 6.22750 C 5 -0.30949 1.99901 4.29556 0.01492 6.30949 C 6 0.30106 1.99870 3.67249 0.02775 5.69894 C 7 -0.30546 1.99900 4.29233 0.01412 6.30546 C 8 -0.20396 1.99909 4.19108 0.01379 6.20396 H 9 0.23244 0.00000 0.76558 0.00198 0.76756 H 10 0.22458 0.00000 0.77345 0.00197 0.77542 O 11 -0.75513 1.99993 6.75068 0.00453 8.75513 H 12 0.22277 0.00000 0.77521 0.00202 0.77723 H 13 0.20814 0.00000 0.79067 0.00118 0.79186 O 14 -0.63503 1.99982 6.62061 0.01459 8.63503 H 15 0.23587 0.00000 0.76180 0.00232 0.76413 H 16 0.23448 0.00000 0.76442 0.00111 0.76552 H 17 0.23448 0.00000 0.76442 0.00111 0.76552 ======================================================================= * Total * -1.00000 19.99229 51.83873 0.16898 72.00000 Natural Population -------------------------------------------------------- Core 19.99229 ( 99.9615% of 20) Valence 51.83873 ( 99.6899% of 52) Natural Minimal Basis 71.83102 ( 99.7653% of 72) Natural Rydberg Basis 0.16898 ( 0.2347% of 72) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.13)2p( 3.62) C 2 [core]2S( 0.88)2p( 2.56)3p( 0.02)3d( 0.01) C 3 [core]2S( 0.91)2p( 3.31)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 5 [core]2S( 0.98)2p( 3.31)3p( 0.01) C 6 [core]2S( 0.89)2p( 2.78)3p( 0.02)3d( 0.01) C 7 [core]2S( 0.98)2p( 3.31)3p( 0.01) C 8 [core]2S( 0.97)2p( 3.22)3p( 0.01) H 9 1S( 0.77) H 10 1S( 0.77) O 11 [core]2S( 1.83)2p( 4.92) H 12 1S( 0.78) H 13 1S( 0.79) O 14 [core]2S( 1.72)2p( 4.90)3d( 0.01) H 15 1S( 0.76) H 16 1S( 0.76) H 17 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 68.73012 3.26988 10 19 0 7 3 4 0.54 2(2) 1.90 68.73012 3.26988 10 19 0 7 3 4 0.54 3(1) 1.80 68.73012 3.26988 10 19 0 7 3 4 0.54 4(2) 1.80 68.73012 3.26988 10 19 0 7 3 4 0.54 5(1) 1.70 70.13619 1.86381 10 21 0 5 1 4 0.31 6(2) 1.70 70.13619 1.86381 10 21 0 5 1 4 0.31 7(1) 1.60 69.61985 2.38015 10 20 0 6 1 4 0.52 8(2) 1.60 69.59330 2.40670 10 20 0 6 1 4 0.54 9(3) 1.60 69.80906 2.19094 10 20 0 6 1 4 0.34 10(4) 1.60 69.80906 2.19094 10 20 0 6 1 4 0.34 11(1) 1.50 70.08381 1.91619 10 21 0 5 0 4 0.52 12(2) 1.50 70.05623 1.94377 10 21 0 5 0 4 0.54 13(3) 1.50 69.80906 2.19094 10 20 0 6 1 4 0.34 14(4) 1.50 70.05623 1.94377 10 21 0 5 0 4 0.54 15(5) 1.50 69.80906 2.19094 10 20 0 6 1 4 0.34 16(6) 1.50 70.05623 1.94377 10 21 0 5 0 4 0.54 17(7) 1.50 69.80906 2.19094 10 20 0 6 1 4 0.34 18(8) 1.50 70.05623 1.94377 10 21 0 5 0 4 0.54 19(9) 1.50 69.80906 2.19094 10 20 0 6 1 4 0.34 20(1) 1.70 70.13619 1.86381 10 21 0 5 1 4 0.31 ----------------------------------------------------------------------------- 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 19.99231 ( 99.962% of 20) Valence Lewis 50.14389 ( 96.431% of 52) ================== ============================ Total Lewis 70.13619 ( 97.411% of 72) ----------------------------------------------------- Valence non-Lewis 1.74055 ( 2.417% of 72) Rydberg non-Lewis 0.12325 ( 0.171% of 72) ================== ============================ Total non-Lewis 1.86381 ( 2.589% of 72) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99231) BD ( 1) C 1 - C 2 ( 52.54%) 0.7248* C 1 s( 26.67%)p 2.75( 73.28%)d 0.00( 0.05%) 0.0002 0.5164 -0.0026 0.0009 0.7398 0.0025 0.4306 -0.0091 -0.0000 -0.0000 0.0177 0.0000 -0.0000 0.0084 -0.0096 ( 47.46%) 0.6889* C 2 s( 34.05%)p 1.94( 65.89%)d 0.00( 0.06%) -0.0001 0.5834 0.0088 -0.0018 -0.6896 0.0114 -0.4278 -0.0142 0.0000 0.0000 0.0199 0.0000 0.0000 0.0119 -0.0083 2. (1.99041) BD ( 1) C 1 - H 15 ( 61.90%) 0.7867* C 1 s( 24.84%)p 3.02( 75.10%)d 0.00( 0.06%) 0.0000 -0.4984 0.0010 0.0003 -0.1492 0.0100 0.8536 -0.0031 -0.0000 -0.0000 0.0073 0.0000 -0.0000 0.0198 0.0112 ( 38.10%) 0.6173* H 15 s(100.00%) -1.0000 -0.0017 3. (1.98017) BD ( 1) C 1 - H 16 ( 61.61%) 0.7849* C 1 s( 24.23%)p 3.13( 75.71%)d 0.00( 0.06%) -0.0001 0.4922 0.0006 -0.0002 -0.4635 -0.0077 0.2062 -0.0111 0.7068 0.0027 -0.0066 -0.0175 0.0096 0.0043 0.0125 ( 38.39%) 0.6196* H 16 s(100.00%) 1.0000 0.0010 4. (1.98017) BD ( 1) C 1 - H 17 ( 61.61%) 0.7849* C 1 s( 24.23%)p 3.13( 75.71%)d 0.00( 0.06%) -0.0001 0.4922 0.0006 -0.0002 -0.4635 -0.0077 0.2062 -0.0111 -0.7068 -0.0027 -0.0066 0.0175 -0.0096 0.0043 0.0125 ( 38.39%) 0.6196* H 17 s(100.00%) 1.0000 0.0010 5. (1.98279) BD ( 1) C 2 - C 3 ( 48.63%) 0.6973* C 2 s( 36.17%)p 1.76( 63.78%)d 0.00( 0.05%) 0.0001 0.6011 0.0193 0.0031 0.0134 0.0070 0.7985 -0.0085 0.0000 0.0000 -0.0017 0.0000 0.0000 -0.0208 -0.0075 ( 51.37%) 0.7167* C 3 s( 29.67%)p 2.37( 70.29%)d 0.00( 0.04%) -0.0001 0.5446 0.0081 -0.0015 -0.0055 0.0071 -0.8383 0.0129 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0169 -0.0103 6. (1.99642) BD ( 1) C 2 - O 14 ( 34.42%) 0.5867* C 2 s( 29.66%)p 2.37( 70.22%)d 0.00( 0.12%) -0.0001 0.5430 -0.0420 -0.0032 0.7212 0.0606 -0.4206 -0.0397 0.0000 0.0000 -0.0276 0.0000 0.0000 0.0147 -0.0132 ( 65.58%) 0.8098* O 14 s( 38.80%)p 1.57( 60.90%)d 0.01( 0.30%) 0.0000 0.6228 -0.0109 0.0005 -0.6768 -0.0078 0.3885 0.0019 0.0000 0.0000 -0.0420 0.0000 0.0000 0.0243 -0.0248 7. (1.97910) BD ( 2) C 2 - O 14 ( 31.20%) 0.5586* C 2 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0331 0.0000 0.0340 -0.0222 0.0000 0.0000 ( 68.80%) 0.8294* O 14 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0107 0.0000 -0.0436 0.0237 0.0000 0.0000 8. (1.97784) BD ( 1) C 3 - C 4 ( 50.55%) 0.7110* C 3 s( 34.76%)p 1.88( 65.20%)d 0.00( 0.04%) -0.0002 0.5895 -0.0082 0.0005 -0.7083 -0.0150 0.3874 -0.0029 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0083 -0.0113 ( 49.45%) 0.7032* C 4 s( 34.96%)p 1.86( 64.99%)d 0.00( 0.04%) -0.0000 0.5913 -0.0041 0.0021 0.6867 0.0004 -0.4220 -0.0185 0.0000 0.0000 -0.0148 0.0000 0.0000 0.0081 -0.0122 9. (1.97698) BD ( 1) C 3 - C 8 ( 51.09%) 0.7148* C 3 s( 35.55%)p 1.81( 64.41%)d 0.00( 0.04%) -0.0002 0.5962 -0.0051 0.0008 0.7053 0.0140 0.3827 -0.0041 0.0000 0.0000 0.0135 0.0000 0.0000 0.0075 -0.0110 ( 48.91%) 0.6994* C 8 s( 34.71%)p 1.88( 65.25%)d 0.00( 0.05%) 0.0000 0.5891 -0.0066 0.0018 -0.6889 0.0020 -0.4213 -0.0219 0.0000 0.0000 0.0149 0.0000 0.0000 0.0092 -0.0121 10. (1.97915) BD ( 1) C 4 - C 5 ( 50.86%) 0.7132* C 4 s( 35.62%)p 1.81( 64.34%)d 0.00( 0.04%) -0.0000 0.5968 -0.0065 0.0008 -0.0212 -0.0297 0.8012 0.0130 0.0000 0.0000 0.0019 0.0000 0.0000 -0.0153 -0.0106 ( 49.14%) 0.7010* C 5 s( 34.49%)p 1.90( 65.47%)d 0.00( 0.04%) -0.0002 0.5871 -0.0133 0.0010 -0.0197 -0.0303 -0.8080 -0.0210 0.0000 0.0000 -0.0020 0.0000 0.0000 -0.0165 -0.0111 11. (1.76903) BD ( 2) C 4 - C 5 ( 48.12%) 0.6937* 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 0.9997 -0.0165 0.0000 0.0048 0.0181 0.0000 0.0000 ( 51.88%) 0.7203* 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 -0.0154 0.0000 0.0091 -0.0173 0.0000 0.0000 12. (1.98395) BD ( 1) C 4 - H 13 ( 60.54%) 0.7781* C 4 s( 29.35%)p 2.40( 70.59%)d 0.00( 0.06%) 0.0003 -0.5417 -0.0083 0.0025 0.7259 -0.0006 0.4228 -0.0130 0.0000 0.0000 -0.0188 0.0000 0.0000 -0.0099 0.0128 ( 39.46%) 0.6282* H 13 s(100.00%) -1.0000 -0.0013 13. (1.98365) BD ( 1) C 5 - C 6 ( 51.35%) 0.7166* C 5 s( 35.38%)p 1.83( 64.57%)d 0.00( 0.05%) -0.0001 0.5948 -0.0014 0.0023 0.6874 -0.0058 0.4148 0.0334 0.0000 0.0000 0.0143 0.0000 0.0000 0.0107 -0.0120 ( 48.65%) 0.6975* C 6 s( 36.74%)p 1.72( 63.20%)d 0.00( 0.06%) -0.0001 0.6062 0.0008 0.0011 -0.7067 -0.0205 -0.3628 0.0237 0.0000 0.0000 0.0202 0.0000 0.0000 0.0078 -0.0097 14. (1.98298) BD ( 1) C 5 - H 12 ( 61.30%) 0.7830* C 5 s( 30.08%)p 2.32( 69.87%)d 0.00( 0.05%) -0.0003 0.5484 0.0093 -0.0033 -0.7252 0.0099 0.4155 0.0026 0.0000 0.0000 -0.0170 0.0000 0.0000 0.0101 -0.0120 ( 38.70%) 0.6221* H 12 s(100.00%) 1.0000 0.0026 15. (1.98417) BD ( 1) C 6 - C 7 ( 48.77%) 0.6984* C 6 s( 36.84%)p 1.71( 63.11%)d 0.00( 0.06%) -0.0001 0.6069 0.0011 0.0012 0.7064 0.0207 -0.3621 0.0237 0.0000 0.0000 -0.0202 0.0000 0.0000 0.0078 -0.0097 ( 51.23%) 0.7157* C 7 s( 35.19%)p 1.84( 64.76%)d 0.00( 0.05%) -0.0000 0.5932 -0.0022 0.0023 -0.6879 0.0054 0.4162 0.0336 0.0000 0.0000 -0.0145 0.0000 0.0000 0.0108 -0.0120 16. (1.98840) BD ( 1) C 6 - O 11 ( 40.41%) 0.6357* C 6 s( 26.18%)p 2.82( 73.73%)d 0.00( 0.09%) 0.0002 -0.5116 0.0025 0.0035 0.0007 -0.0001 -0.8581 -0.0322 0.0000 0.0000 0.0001 0.0000 0.0000 0.0267 0.0148 ( 59.59%) 0.7719* O 11 s( 20.32%)p 3.92( 79.59%)d 0.00( 0.08%) -0.0000 -0.4503 0.0207 0.0001 0.0011 0.0000 0.8921 0.0044 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0257 0.0130 17. (1.95258) BD ( 2) C 6 - O 11 ( 23.66%) 0.4864* C 6 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9966 -0.0748 0.0000 -0.0000 0.0357 0.0000 0.0000 ( 76.34%) 0.8737* O 11 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0063 0.0000 -0.0000 -0.0244 0.0000 0.0000 18. (1.97890) BD ( 1) C 7 - C 8 ( 49.45%) 0.7032* C 7 s( 34.56%)p 1.89( 65.40%)d 0.00( 0.04%) -0.0002 0.5877 -0.0111 0.0012 0.0173 0.0302 -0.8078 -0.0191 0.0000 0.0000 0.0023 0.0000 0.0000 -0.0164 -0.0111 ( 50.55%) 0.7110* C 8 s( 35.25%)p 1.84( 64.72%)d 0.00( 0.04%) -0.0000 0.5937 -0.0066 0.0007 0.0159 0.0315 0.8036 0.0135 0.0000 0.0000 -0.0024 0.0000 0.0000 -0.0156 -0.0108 19. (1.76058) BD ( 2) C 7 - C 8 ( 52.69%) 0.7259* 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 0.9996 -0.0175 0.0000 -0.0095 -0.0175 0.0000 0.0000 ( 47.31%) 0.6878* C 8 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 0.9996 -0.0176 0.0000 -0.0063 0.0196 0.0000 0.0000 20. (1.98277) BD ( 1) C 7 - H 10 ( 61.39%) 0.7835* C 7 s( 30.19%)p 2.31( 69.75%)d 0.00( 0.05%) -0.0003 0.5494 0.0086 -0.0034 0.7248 -0.0090 0.4148 0.0016 0.0000 0.0000 0.0170 0.0000 0.0000 0.0099 -0.0120 ( 38.61%) 0.6214* H 10 s(100.00%) 1.0000 0.0026 21. (1.98341) BD ( 1) C 8 - H 9 ( 61.85%) 0.7864* C 8 s( 30.00%)p 2.33( 69.94%)d 0.00( 0.06%) -0.0003 0.5476 0.0100 -0.0022 0.7240 -0.0079 -0.4186 0.0048 0.0000 0.0000 -0.0180 0.0000 0.0000 0.0097 -0.0122 ( 38.15%) 0.6177* H 9 s(100.00%) 1.0000 0.0034 22. (1.99937) 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 23. (1.99934) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 24. (1.99895) CR ( 1) C 3 s(100.00%) 1.0000 0.0003 -0.0000 0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 25. (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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 26. (1.99901) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 27. (1.99871) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -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 28. (1.99901) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 29. (1.99909) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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. (1.99993) CR ( 1) O 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 31. (1.99982) CR ( 1) O 14 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 32. (1.14128) LP ( 1) C 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0090 0.0000 -0.0015 0.0029 0.0000 0.0000 33. (1.98708) LP ( 1) O 11 s( 79.70%)p 0.25( 20.29%)d 0.00( 0.00%) -0.0002 0.8928 0.0062 -0.0001 -0.0058 0.0001 0.4505 0.0016 0.0000 0.0000 0.0001 0.0000 0.0000 0.0004 0.0019 34. (1.94918) LP ( 2) O 11 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0057 -0.0000 -0.0000 0.9998 -0.0039 0.0017 0.0000 0.0000 0.0000 -0.0168 0.0000 0.0000 -0.0001 0.0000 35. (1.97919) LP ( 1) O 14 s( 61.11%)p 0.64( 38.86%)d 0.00( 0.03%) -0.0004 0.7817 0.0055 -0.0004 0.5245 0.0010 -0.3369 0.0015 0.0000 0.0000 0.0126 0.0000 0.0000 -0.0063 0.0102 36. (1.90139) LP ( 2) O 14 s( 0.06%)p99.99( 99.78%)d 2.57( 0.16%) 0.0000 0.0243 0.0047 0.0003 0.5140 -0.0033 0.8565 -0.0076 0.0000 0.0000 -0.0193 0.0000 0.0000 -0.0346 0.0005 37. (0.00148) RY*( 1) C 1 s( 0.03%)p99.99( 92.30%)d99.99( 7.67%) -0.0000 0.0053 0.0131 -0.0117 -0.0019 -0.5248 0.0175 0.8045 0.0000 -0.0000 0.0942 0.0000 -0.0000 -0.2579 -0.0361 38. (0.00087) RY*( 2) C 1 s( 25.79%)p 2.59( 66.71%)d 0.29( 7.50%) 0.0000 -0.0139 0.5074 -0.0132 0.0052 -0.6372 0.0010 -0.5110 -0.0000 0.0000 0.1734 0.0000 -0.0000 -0.2110 0.0209 39. (0.00030) RY*( 3) C 1 s( 0.00%)p 1.00( 15.10%)d 5.62( 84.90%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0160 0.3882 -0.0000 0.8698 0.3042 -0.0000 -0.0000 40. (0.00010) RY*( 4) C 1 s( 28.24%)p 1.12( 31.69%)d 1.42( 40.06%) 0.0000 0.0091 0.5242 0.0869 -0.0123 0.5356 -0.0004 0.1729 -0.0000 -0.0000 0.5317 0.0000 -0.0000 -0.3401 0.0476 41. (0.00004) RY*( 5) C 1 s( 0.00%)p 1.00( 49.24%)d 1.03( 50.76%) 42. (0.00001) RY*( 6) C 1 s( 36.64%)p 0.13( 4.61%)d 1.60( 58.75%) 43. (0.00002) RY*( 7) C 1 s( 13.48%)p 0.29( 3.88%)d 6.13( 82.64%) 44. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 35.74%)d 1.80( 64.26%) 45. (0.00001) RY*( 9) C 1 s( 95.73%)p 0.01( 0.68%)d 0.04( 3.59%) 46. (0.00001) RY*(10) C 1 s( 0.12%)p 2.04( 0.25%)d99.99( 99.62%) 47. (0.01563) RY*( 1) C 2 s( 10.85%)p 8.18( 88.68%)d 0.04( 0.48%) 0.0000 0.0534 0.3231 -0.0344 0.0479 -0.8342 -0.0368 0.4327 -0.0000 -0.0000 -0.0672 -0.0000 -0.0000 0.0105 -0.0120 48. (0.00539) RY*( 2) C 2 s( 0.18%)p99.99( 75.46%)d99.99( 24.36%) 0.0000 0.0083 0.0393 -0.0140 -0.0072 0.4248 -0.0140 0.7575 0.0000 0.0000 -0.2596 0.0000 0.0000 -0.4195 0.0179 49. (0.00196) RY*( 3) C 2 s( 0.00%)p 1.00( 43.00%)d 1.33( 57.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0524 0.6536 0.0000 -0.6474 0.3884 0.0000 0.0000 50. (0.00151) RY*( 4) C 2 s( 1.50%)p15.77( 23.67%)d49.83( 74.82%) -0.0000 0.0050 0.1202 -0.0235 0.0173 0.2403 0.0156 0.4224 0.0000 0.0000 0.4514 0.0000 0.0000 0.7378 -0.0107 51. (0.00137) RY*( 5) C 2 s( 0.00%)p 1.00( 41.70%)d 1.40( 58.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 -0.6458 0.0000 -0.2116 0.7336 0.0000 0.0000 52. (0.00078) RY*( 6) C 2 s( 59.68%)p 0.10( 6.06%)d 0.57( 34.27%) 0.0000 -0.0058 0.7712 0.0441 0.0350 0.1675 -0.0268 -0.1749 0.0000 0.0000 0.4608 0.0000 0.0000 -0.3609 -0.0090 53. (0.00018) RY*( 7) C 2 s( 47.91%)p 0.06( 2.76%)d 1.03( 49.33%) -0.0000 -0.0055 0.4129 0.5555 -0.0102 0.1278 -0.0005 -0.1058 -0.0000 -0.0000 -0.5721 -0.0000 -0.0000 0.3233 0.2479 54. (0.00007) RY*( 8) C 2 s( 65.11%)p 0.05( 3.43%)d 0.48( 31.46%) 55. (0.00007) RY*( 9) C 2 s( 0.00%)p 1.00( 15.47%)d 5.47( 84.53%) 56. (0.00001) RY*(10) C 2 s( 14.90%)p 0.00( 0.04%)d 5.71( 85.05%) 57. (0.00533) RY*( 1) C 3 s( 2.78%)p34.54( 95.93%)d 0.46( 1.29%) 0.0000 -0.0024 0.1657 0.0180 -0.0182 0.9747 0.0068 -0.0944 0.0000 0.0000 -0.1135 0.0000 0.0000 -0.0002 -0.0006 58. (0.00509) RY*( 2) C 3 s( 0.70%)p99.99( 93.28%)d 8.66( 6.03%) -0.0000 0.0036 0.0833 -0.0039 0.0014 -0.1076 -0.0176 -0.9596 -0.0000 -0.0000 -0.0071 -0.0000 -0.0000 0.2449 0.0151 59. (0.00107) RY*( 3) C 3 s( 0.00%)p 1.00( 94.06%)d 0.06( 5.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.9698 0.0000 0.0587 0.2365 0.0000 0.0000 60. (0.00076) RY*( 4) C 3 s( 84.91%)p 0.02( 1.73%)d 0.16( 13.36%) 0.0000 0.0031 0.9213 0.0160 -0.0066 -0.1080 0.0129 0.0737 0.0000 0.0000 0.3606 0.0000 0.0000 -0.0601 -0.0003 61. (0.00053) RY*( 5) C 3 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 -0.0442 0.0000 0.9968 -0.0662 0.0000 0.0000 62. (0.00025) RY*( 6) C 3 s( 0.00%)p 1.00( 5.74%)d16.41( 94.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0049 -0.2396 0.0000 0.0538 0.9694 0.0000 0.0000 63. (0.00012) RY*( 7) C 3 s( 11.84%)p 0.28( 3.31%)d 7.17( 84.85%) 0.0000 0.0035 0.3396 -0.0552 0.0198 -0.1517 0.0001 0.0983 -0.0000 -0.0000 -0.9018 -0.0000 -0.0000 0.1710 0.0781 64. (0.00007) RY*( 8) C 3 s( 5.50%)p 0.95( 5.22%)d16.24( 89.28%) 65. (0.00005) RY*( 9) C 3 s( 62.85%)p 0.01( 0.56%)d 0.58( 36.59%) 66. (0.00001) RY*(10) C 3 s( 31.45%)p 0.00( 0.06%)d 2.18( 68.48%) 67. (0.00391) RY*( 1) C 4 s( 0.09%)p99.99( 92.29%)d89.65( 7.62%) -0.0000 -0.0124 0.0250 0.0086 -0.0140 -0.8813 -0.0190 -0.3816 -0.0000 -0.0000 -0.2434 -0.0000 -0.0000 -0.1278 0.0249 68. (0.00237) RY*( 2) C 4 s( 0.05%)p99.99( 97.89%)d41.33( 2.06%) -0.0000 -0.0101 0.0184 0.0077 0.0200 -0.4015 -0.0185 0.9038 0.0000 0.0000 -0.0320 0.0000 0.0000 0.1393 0.0139 69. (0.00105) RY*( 3) C 4 s( 0.00%)p 1.00( 20.98%)d 3.77( 79.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0190 -0.4576 0.0000 -0.4675 0.7561 0.0000 0.0000 70. (0.00035) RY*( 4) C 4 s( 0.00%)p 1.00( 72.09%)d 0.39( 27.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0043 0.8491 0.0000 0.0223 0.5278 0.0000 0.0000 71. (0.00024) RY*( 5) C 4 s( 99.34%)p 0.00( 0.09%)d 0.01( 0.58%) 0.0000 0.0022 0.9829 0.1651 0.0088 0.0166 0.0085 -0.0209 0.0000 0.0000 0.0509 0.0000 0.0000 0.0547 0.0141 72. (0.00010) RY*( 6) C 4 s( 2.20%)p 0.84( 1.85%)d43.56( 95.95%) 73. (0.00006) RY*( 7) C 4 s( 23.53%)p 0.26( 6.02%)d 2.99( 70.45%) 74. (0.00003) RY*( 8) C 4 s( 53.75%)p 0.03( 1.82%)d 0.83( 44.43%) 75. (0.00002) RY*( 9) C 4 s( 0.00%)p 1.00( 6.96%)d13.36( 93.04%) 76. (0.00001) RY*(10) C 4 s( 21.11%)p 0.01( 0.13%)d 3.73( 78.77%) 77. (0.00445) RY*( 1) C 5 s( 4.49%)p20.36( 91.48%)d 0.90( 4.03%) -0.0000 -0.0149 0.2087 0.0341 -0.0248 -0.6457 -0.0074 0.7051 0.0000 0.0000 0.1919 0.0000 0.0000 -0.0537 0.0232 78. (0.00356) RY*( 2) C 5 s( 2.63%)p36.28( 95.50%)d 0.71( 1.87%) 0.0000 0.0055 0.1614 0.0156 -0.0023 0.7251 -0.0426 0.6537 0.0000 0.0000 -0.1337 0.0000 0.0000 0.0198 -0.0209 79. (0.00092) RY*( 3) C 5 s( 0.00%)p 1.00( 96.55%)d 0.04( 3.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0120 0.9825 0.0000 -0.0033 -0.1857 0.0000 0.0000 80. (0.00047) RY*( 4) C 5 s( 60.08%)p 0.06( 3.90%)d 0.60( 36.02%) 0.0000 0.0009 0.7730 0.0568 0.0136 -0.0644 -0.0153 -0.1856 0.0000 0.0000 -0.2241 0.0000 0.0000 0.5556 -0.0363 81. (0.00042) RY*( 5) C 5 s( 0.00%)p 1.00( 2.52%)d38.69( 97.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.1583 0.0000 0.5365 0.8288 0.0000 0.0000 82. (0.00010) RY*( 6) C 5 s( 29.70%)p 0.07( 2.14%)d 2.29( 68.15%) 83. (0.00005) RY*( 7) C 5 s( 46.15%)p 0.04( 1.72%)d 1.13( 52.13%) 84. (0.00003) RY*( 8) C 5 s( 0.00%)p 1.00( 0.97%)d99.99( 99.03%) 85. (0.00002) RY*( 9) C 5 s( 50.50%)p 0.09( 4.70%)d 0.89( 44.80%) 86. (0.00001) RY*(10) C 5 s( 6.49%)p 0.10( 0.65%)d14.31( 92.86%) 87. (0.00904) RY*( 1) C 6 s( 0.59%)p99.99( 95.93%)d 5.93( 3.48%) -0.0000 -0.0429 -0.0426 0.0471 0.0006 -0.0150 -0.0048 0.9793 0.0000 0.0000 0.0040 0.0000 0.0000 0.1827 0.0379 88. (0.00795) RY*( 2) C 6 s( 0.00%)p 1.00( 94.20%)d 0.06( 5.80%) -0.0000 -0.0008 0.0000 0.0012 -0.0352 0.9698 -0.0000 0.0148 0.0000 0.0000 -0.2409 0.0000 0.0000 0.0052 0.0011 89. (0.00674) RY*( 3) C 6 s( 0.00%)p 1.00( 50.46%)d 0.98( 49.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0782 0.7060 0.0000 -0.0012 -0.7039 0.0000 0.0000 90. (0.00095) RY*( 4) C 6 s( 0.02%)p99.99( 5.88%)d99.99( 94.09%) -0.0000 -0.0000 0.0148 0.0014 -0.0208 -0.2417 0.0000 0.0007 -0.0000 -0.0000 -0.9700 -0.0000 -0.0000 0.0009 0.0004 91. (0.00064) RY*( 5) C 6 s( 82.37%)p 0.00( 0.19%)d 0.21( 17.45%) 0.0000 0.0043 0.9073 0.0225 0.0002 0.0017 0.0151 -0.0403 0.0000 0.0000 0.0138 0.0000 0.0000 0.4163 0.0314 92. (0.00042) RY*( 6) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0038 0.0000 1.0000 -0.0055 0.0000 0.0000 93. (0.00011) RY*( 7) C 6 s( 17.53%)p 0.20( 3.46%)d 4.51( 79.01%) -0.0000 -0.0144 0.4156 0.0494 -0.0000 0.0032 -0.0264 0.1840 -0.0000 -0.0000 0.0049 -0.0000 -0.0000 -0.8803 -0.1230 94. (0.00006) RY*( 8) C 6 s( 58.43%)p 0.00( 0.25%)d 0.71( 41.32%) 95. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 49.67%)d 1.01( 50.33%) 96. (0.00000) RY*(10) C 6 s( 41.30%)p 0.00( 0.07%)d 1.42( 58.63%) 97. (0.00424) RY*( 1) C 7 s( 3.94%)p23.35( 92.09%)d 1.01( 3.97%) 0.0000 -0.0149 0.1953 0.0327 0.0256 0.5841 -0.0089 0.7609 0.0000 0.0000 -0.1897 0.0000 0.0000 -0.0553 0.0259 98. (0.00332) RY*( 2) C 7 s( 1.89%)p50.70( 95.62%)d 1.32( 2.49%) 0.0000 0.0062 0.1367 0.0122 0.0014 -0.7726 -0.0401 0.5981 -0.0000 -0.0000 0.1538 -0.0000 -0.0000 0.0264 -0.0232 99. (0.00066) RY*( 3) C 7 s( 0.00%)p 1.00( 98.42%)d 0.02( 1.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0160 0.9920 0.0000 -0.1255 -0.0060 0.0000 0.0000 100. (0.00046) RY*( 4) C 7 s( 60.17%)p 0.06( 3.32%)d 0.61( 36.51%) -0.0000 0.0004 0.7723 0.0724 -0.0136 0.0814 -0.0138 -0.1617 0.0000 0.0000 0.2441 0.0000 0.0000 0.5522 -0.0247 101. (0.00044) RY*( 5) C 7 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0095 -0.0573 0.0000 -0.4938 0.8676 0.0000 0.0000 102. (0.00010) RY*( 6) C 7 s( 20.03%)p 0.07( 1.39%)d 3.92( 78.58%) -0.0000 0.0058 0.4472 -0.0159 -0.0137 0.0278 0.0170 -0.1123 -0.0000 -0.0000 0.3433 -0.0000 -0.0000 -0.8060 0.1355 103. (0.00005) RY*( 7) C 7 s( 66.55%)p 0.02( 1.60%)d 0.48( 31.86%) 104. (0.00003) RY*( 8) C 7 s( 0.00%)p 1.00( 1.28%)d77.15( 98.72%) 105. (0.00001) RY*( 9) C 7 s( 42.61%)p 0.13( 5.44%)d 1.22( 51.96%) 106. (0.00001) RY*(10) C 7 s( 4.87%)p 0.13( 0.64%)d19.39( 94.49%) 107. (0.00507) RY*( 1) C 8 s( 0.13%)p99.99( 95.25%)d36.62( 4.62%) 0.0000 -0.0098 0.0322 0.0112 0.0224 0.5851 -0.0044 -0.7808 -0.0000 -0.0000 0.1754 -0.0000 -0.0000 -0.1232 0.0167 108. (0.00331) RY*( 2) C 8 s( 0.19%)p99.99( 97.37%)d12.65( 2.43%) -0.0000 -0.0099 0.0419 0.0086 -0.0033 0.7734 -0.0317 0.6120 0.0000 0.0000 0.1527 0.0000 0.0000 0.0271 0.0173 109. (0.00129) RY*( 3) C 8 s( 0.00%)p 1.00( 47.51%)d 1.10( 52.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0213 0.6890 0.0000 -0.4055 -0.6004 0.0000 0.0000 110. (0.00028) RY*( 4) C 8 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 0.0000 0.0025 0.9835 0.1501 -0.0131 -0.0330 0.0083 -0.0076 0.0000 0.0000 -0.0856 0.0000 0.0000 0.0374 0.0006 111. (0.00024) RY*( 5) C 8 s( 0.00%)p 1.00( 45.00%)d 1.22( 55.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 0.6708 0.0000 0.0436 0.7403 0.0000 0.0000 112. (0.00010) RY*( 6) C 8 s( 0.89%)p 1.06( 0.95%)d99.99( 98.17%) -0.0000 0.0006 -0.0102 0.0937 -0.0093 0.0345 -0.0218 0.0878 -0.0000 -0.0000 -0.3745 -0.0000 -0.0000 -0.9168 0.0289 113. (0.00006) RY*( 7) C 8 s( 3.84%)p 1.62( 6.20%)d23.43( 89.96%) 114. (0.00004) RY*( 8) C 8 s( 76.09%)p 0.00( 0.09%)d 0.31( 23.81%) 115. (0.00001) RY*( 9) C 8 s( 0.00%)p 1.00( 7.53%)d12.29( 92.47%) 116. (0.00001) RY*(10) C 8 s( 19.92%)p 0.00( 0.08%)d 4.02( 80.00%) 117. (0.00199) RY*( 1) H 9 s(100.00%) -0.0034 1.0000 118. (0.00197) RY*( 1) H 10 s(100.00%) -0.0026 1.0000 119. (0.00081) RY*( 1) O 11 s( 0.00%)p 1.00( 93.20%)d 0.07( 6.80%) 0.0000 0.0000 0.0007 -0.0002 0.0006 -0.9654 0.0000 0.0014 -0.0000 -0.0000 0.2608 -0.0000 -0.0000 -0.0003 -0.0004 120. (0.00057) RY*( 2) O 11 s( 0.00%)p 1.00( 95.88%)d 0.04( 4.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.9791 0.0000 -0.0009 -0.2030 0.0000 0.0000 121. (0.00006) RY*( 3) O 11 s( 35.46%)p 1.24( 44.14%)d 0.58( 20.40%) 122. (0.00002) RY*( 4) O 11 s( 31.31%)p 1.10( 34.42%)d 1.09( 34.27%) 123. (0.00001) RY*( 5) O 11 s( 71.42%)p 0.29( 20.74%)d 0.11( 7.84%) 124. (0.00001) RY*( 6) O 11 s( 0.00%)p 1.00( 6.83%)d13.64( 93.17%) 125. (0.00000) RY*( 7) O 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 126. (0.00000) RY*( 8) O 11 s( 0.00%)p 1.00( 4.18%)d22.93( 95.82%) 127. (0.00001) RY*( 9) O 11 s( 54.44%)p 0.00( 0.07%)d 0.84( 45.49%) 128. (0.00000) RY*(10) O 11 s( 7.34%)p 0.10( 0.74%)d12.52( 91.92%) 129. (0.00203) RY*( 1) H 12 s(100.00%) -0.0026 1.0000 130. (0.00118) RY*( 1) H 13 s(100.00%) -0.0013 1.0000 131. (0.00200) RY*( 1) O 14 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) -0.0000 -0.0004 0.0040 0.0021 -0.0005 -0.5041 -0.0077 -0.8628 -0.0000 -0.0000 0.0085 -0.0000 -0.0000 0.0363 -0.0058 132. (0.00084) RY*( 2) O 14 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 -0.0166 0.9875 0.0000 -0.0567 0.1458 0.0000 0.0000 133. (0.00015) RY*( 3) O 14 s( 25.63%)p 1.50( 38.52%)d 1.40( 35.85%) 0.0000 0.0157 0.4830 -0.1509 -0.0313 0.5359 0.0244 -0.3106 0.0000 0.0000 0.5568 0.0000 0.0000 -0.0772 0.2060 134. (0.00009) RY*( 4) O 14 s( 71.63%)p 0.00( 0.09%)d 0.39( 28.29%) 135. (0.00004) RY*( 5) O 14 s( 56.32%)p 0.73( 41.02%)d 0.05( 2.66%) 136. (0.00003) RY*( 6) O 14 s( 14.87%)p 0.07( 0.97%)d 5.66( 84.17%) 137. (0.00000) RY*( 7) O 14 s( 0.00%)p 1.00( 0.52%)d99.99( 99.48%) 138. (0.00001) RY*( 8) O 14 s( 0.00%)p 1.00( 2.18%)d44.96( 97.82%) 139. (0.00001) RY*( 9) O 14 s( 27.20%)p 0.72( 19.66%)d 1.95( 53.14%) 140. (0.00000) RY*(10) O 14 s( 4.38%)p 0.08( 0.35%)d21.74( 95.27%) 141. (0.00233) RY*( 1) H 15 s(100.00%) -0.0017 1.0000 142. (0.00111) RY*( 1) H 16 s(100.00%) -0.0010 1.0000 143. (0.00111) RY*( 1) H 17 s(100.00%) -0.0010 1.0000 144. (0.05086) BD*( 1) C 1 - C 2 ( 47.46%) 0.6889* C 1 s( 26.67%)p 2.75( 73.28%)d 0.00( 0.05%) -0.0002 -0.5164 0.0026 -0.0009 -0.7398 -0.0025 -0.4306 0.0091 0.0000 0.0000 -0.0177 -0.0000 0.0000 -0.0084 0.0096 ( 52.54%) -0.7248* C 2 s( 34.05%)p 1.94( 65.89%)d 0.00( 0.06%) 0.0001 -0.5834 -0.0088 0.0018 0.6896 -0.0114 0.4278 0.0142 -0.0000 -0.0000 -0.0199 -0.0000 -0.0000 -0.0119 0.0083 145. (0.00550) BD*( 1) C 1 - H 15 ( 38.10%) 0.6173* C 1 s( 24.84%)p 3.02( 75.10%)d 0.00( 0.06%) -0.0000 0.4984 -0.0010 -0.0003 0.1492 -0.0100 -0.8536 0.0031 0.0000 0.0000 -0.0073 -0.0000 0.0000 -0.0198 -0.0112 ( 61.90%) -0.7867* H 15 s(100.00%) 1.0000 0.0017 146. (0.00692) BD*( 1) C 1 - H 16 ( 38.39%) 0.6196* C 1 s( 24.23%)p 3.13( 75.71%)d 0.00( 0.06%) 0.0001 -0.4922 -0.0006 0.0002 0.4635 0.0077 -0.2062 0.0111 -0.7068 -0.0027 0.0066 0.0175 -0.0096 -0.0043 -0.0125 ( 61.61%) -0.7849* H 16 s(100.00%) -1.0000 -0.0010 147. (0.00692) BD*( 1) C 1 - H 17 ( 38.39%) 0.6196* C 1 s( 24.23%)p 3.13( 75.71%)d 0.00( 0.06%) 0.0001 -0.4922 -0.0006 0.0002 0.4635 0.0077 -0.2062 0.0111 0.7068 0.0027 0.0066 -0.0175 0.0096 -0.0043 -0.0125 ( 61.61%) -0.7849* H 17 s(100.00%) -1.0000 -0.0010 148. (0.05923) BD*( 1) C 2 - C 3 ( 51.37%) 0.7167* C 2 s( 36.17%)p 1.76( 63.78%)d 0.00( 0.05%) 0.0001 0.6011 0.0193 0.0031 0.0134 0.0070 0.7985 -0.0085 0.0000 0.0000 -0.0017 0.0000 0.0000 -0.0208 -0.0075 ( 48.63%) -0.6973* C 3 s( 29.67%)p 2.37( 70.29%)d 0.00( 0.04%) -0.0001 0.5446 0.0081 -0.0015 -0.0055 0.0071 -0.8383 0.0129 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0169 -0.0103 149. (0.00973) BD*( 1) C 2 - O 14 ( 65.58%) 0.8098* C 2 s( 29.66%)p 2.37( 70.22%)d 0.00( 0.12%) -0.0001 0.5430 -0.0420 -0.0032 0.7212 0.0606 -0.4206 -0.0397 0.0000 0.0000 -0.0276 0.0000 0.0000 0.0147 -0.0132 ( 34.42%) -0.5867* O 14 s( 38.80%)p 1.57( 60.90%)d 0.01( 0.30%) 0.0000 0.6228 -0.0109 0.0005 -0.6768 -0.0078 0.3885 0.0019 0.0000 0.0000 -0.0420 0.0000 0.0000 0.0243 -0.0248 150. (0.24747) BD*( 2) C 2 - O 14 ( 68.80%) 0.8294* C 2 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0331 0.0000 0.0340 -0.0222 0.0000 0.0000 ( 31.20%) -0.5586* O 14 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0107 0.0000 -0.0436 0.0237 0.0000 0.0000 151. (0.02052) BD*( 1) C 3 - C 4 ( 49.45%) 0.7032* C 3 s( 34.76%)p 1.88( 65.20%)d 0.00( 0.04%) 0.0002 -0.5895 0.0082 -0.0005 0.7083 0.0150 -0.3874 0.0029 -0.0000 -0.0000 0.0135 -0.0000 -0.0000 -0.0083 0.0113 ( 50.55%) -0.7110* C 4 s( 34.96%)p 1.86( 64.99%)d 0.00( 0.04%) 0.0000 -0.5913 0.0041 -0.0021 -0.6867 -0.0004 0.4220 0.0185 -0.0000 -0.0000 0.0148 -0.0000 -0.0000 -0.0081 0.0122 152. (0.01914) BD*( 1) C 3 - C 8 ( 48.91%) 0.6994* C 3 s( 35.55%)p 1.81( 64.41%)d 0.00( 0.04%) 0.0002 -0.5962 0.0051 -0.0008 -0.7053 -0.0140 -0.3827 0.0041 -0.0000 -0.0000 -0.0135 -0.0000 -0.0000 -0.0075 0.0110 ( 51.09%) -0.7148* C 8 s( 34.71%)p 1.88( 65.25%)d 0.00( 0.05%) -0.0000 -0.5891 0.0066 -0.0018 0.6889 -0.0020 0.4213 0.0219 -0.0000 -0.0000 -0.0149 -0.0000 -0.0000 -0.0092 0.0121 153. (0.01666) BD*( 1) C 4 - C 5 ( 49.14%) 0.7010* C 4 s( 35.62%)p 1.81( 64.34%)d 0.00( 0.04%) 0.0000 -0.5968 0.0065 -0.0008 0.0212 0.0297 -0.8012 -0.0130 -0.0000 -0.0000 -0.0019 -0.0000 -0.0000 0.0153 0.0106 ( 50.86%) -0.7132* C 5 s( 34.49%)p 1.90( 65.47%)d 0.00( 0.04%) 0.0002 -0.5871 0.0133 -0.0010 0.0197 0.0303 0.8080 0.0210 -0.0000 -0.0000 0.0020 -0.0000 -0.0000 0.0165 0.0111 154. (0.30766) BD*( 2) C 4 - C 5 ( 51.88%) 0.7203* 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 0.9997 -0.0165 0.0000 0.0048 0.0181 0.0000 0.0000 ( 48.12%) -0.6937* 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 -0.0154 0.0000 0.0091 -0.0173 0.0000 0.0000 155. (0.01284) BD*( 1) C 4 - H 13 ( 39.46%) 0.6282* C 4 s( 29.35%)p 2.40( 70.59%)d 0.00( 0.06%) -0.0003 0.5417 0.0083 -0.0025 -0.7259 0.0006 -0.4228 0.0130 -0.0000 -0.0000 0.0188 -0.0000 -0.0000 0.0099 -0.0128 ( 60.54%) -0.7781* H 13 s(100.00%) 1.0000 0.0013 156. (0.02975) BD*( 1) C 5 - C 6 ( 48.65%) 0.6975* C 5 s( 35.38%)p 1.83( 64.57%)d 0.00( 0.05%) 0.0001 -0.5948 0.0014 -0.0023 -0.6874 0.0058 -0.4148 -0.0334 -0.0000 -0.0000 -0.0143 -0.0000 -0.0000 -0.0107 0.0120 ( 51.35%) -0.7166* C 6 s( 36.74%)p 1.72( 63.20%)d 0.00( 0.06%) 0.0001 -0.6062 -0.0008 -0.0011 0.7067 0.0205 0.3628 -0.0237 -0.0000 -0.0000 -0.0202 -0.0000 -0.0000 -0.0078 0.0097 157. (0.01285) BD*( 1) C 5 - H 12 ( 38.70%) 0.6221* C 5 s( 30.08%)p 2.32( 69.87%)d 0.00( 0.05%) 0.0003 -0.5484 -0.0093 0.0033 0.7252 -0.0099 -0.4155 -0.0026 -0.0000 -0.0000 0.0170 -0.0000 -0.0000 -0.0101 0.0120 ( 61.30%) -0.7830* H 12 s(100.00%) -1.0000 -0.0026 158. (0.02992) BD*( 1) C 6 - C 7 ( 51.23%) 0.7157* C 6 s( 36.84%)p 1.71( 63.11%)d 0.00( 0.06%) -0.0001 0.6069 0.0011 0.0012 0.7064 0.0207 -0.3621 0.0237 0.0000 0.0000 -0.0202 0.0000 0.0000 0.0078 -0.0097 ( 48.77%) -0.6984* C 7 s( 35.19%)p 1.84( 64.76%)d 0.00( 0.05%) -0.0000 0.5932 -0.0022 0.0023 -0.6879 0.0054 0.4162 0.0336 0.0000 0.0000 -0.0145 0.0000 0.0000 0.0108 -0.0120 159. (0.01777) BD*( 1) C 6 - O 11 ( 59.59%) 0.7719* C 6 s( 26.18%)p 2.82( 73.73%)d 0.00( 0.09%) 0.0002 -0.5116 0.0025 0.0035 0.0007 -0.0001 -0.8581 -0.0322 0.0000 0.0000 0.0001 0.0000 0.0000 0.0267 0.0148 ( 40.41%) -0.6357* O 11 s( 20.32%)p 3.92( 79.59%)d 0.00( 0.08%) -0.0000 -0.4503 0.0207 0.0001 0.0011 0.0000 0.8921 0.0044 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0257 0.0130 160. (0.56966) BD*( 2) C 6 - O 11 ( 76.34%) 0.8737* C 6 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9966 -0.0748 0.0000 -0.0000 0.0357 0.0000 0.0000 ( 23.66%) -0.4864* O 11 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0063 0.0000 -0.0000 -0.0244 0.0000 0.0000 161. (0.01542) BD*( 1) C 7 - C 8 ( 50.55%) 0.7110* C 7 s( 34.56%)p 1.89( 65.40%)d 0.00( 0.04%) -0.0002 0.5877 -0.0111 0.0012 0.0173 0.0302 -0.8078 -0.0191 0.0000 0.0000 0.0023 0.0000 0.0000 -0.0164 -0.0111 ( 49.45%) -0.7032* C 8 s( 35.25%)p 1.84( 64.72%)d 0.00( 0.04%) -0.0000 0.5937 -0.0066 0.0007 0.0159 0.0315 0.8036 0.0135 0.0000 0.0000 -0.0024 0.0000 0.0000 -0.0156 -0.0108 162. (0.27466) BD*( 2) C 7 - C 8 ( 47.31%) 0.6878* 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 -0.9996 0.0175 -0.0000 0.0095 0.0175 -0.0000 -0.0000 ( 52.69%) -0.7259* C 8 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 -0.9996 0.0176 -0.0000 0.0063 -0.0196 -0.0000 -0.0000 163. (0.01282) BD*( 1) C 7 - H 10 ( 38.61%) 0.6214* C 7 s( 30.19%)p 2.31( 69.75%)d 0.00( 0.05%) 0.0003 -0.5494 -0.0086 0.0034 -0.7248 0.0090 -0.4148 -0.0016 -0.0000 -0.0000 -0.0170 -0.0000 -0.0000 -0.0099 0.0120 ( 61.39%) -0.7835* H 10 s(100.00%) -1.0000 -0.0026 164. (0.01424) BD*( 1) C 8 - H 9 ( 38.15%) 0.6177* C 8 s( 30.00%)p 2.33( 69.94%)d 0.00( 0.06%) 0.0003 -0.5476 -0.0100 0.0022 -0.7240 0.0079 0.4186 -0.0048 -0.0000 -0.0000 0.0180 -0.0000 -0.0000 -0.0097 0.0122 ( 61.85%) -0.7864* H 9 s(100.00%) -1.0000 -0.0034 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 30.0 -- -- -- 90.0 213.1 3.1 2. BD ( 1) C 1 - H 15 90.0 280.5 90.0 279.3 1.2 -- -- -- 3. BD ( 1) C 1 - H 16 35.3 155.3 35.7 157.5 1.4 -- -- -- 4. BD ( 1) C 1 - H 17 144.7 155.3 144.3 157.5 1.4 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 90.0 90.0 88.5 1.5 -- -- -- 7. BD ( 2) C 2 - O 14 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 150.0 90.0 152.0 2.0 90.0 327.3 2.7 9. BD ( 1) C 3 - C 8 90.0 30.0 90.0 27.8 2.2 90.0 212.8 2.8 10. BD ( 1) C 4 - C 5 90.0 90.0 90.0 93.6 3.6 90.0 266.5 3.5 11. BD ( 2) C 4 - C 5 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 30.0 90.0 33.3 3.3 90.0 205.0 5.0 15. BD ( 1) C 6 - C 7 90.0 330.0 90.0 335.0 5.0 90.0 146.6 3.4 17. BD ( 2) C 6 - O 11 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 18. BD ( 1) C 7 - C 8 90.0 270.0 90.0 273.3 3.3 90.0 86.7 3.3 19. BD ( 2) C 7 - C 8 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 32. LP ( 1) C 3 -- -- 0.0 0.0 -- -- -- -- 34. LP ( 2) O 11 -- -- 90.0 0.1 -- -- -- -- 35. LP ( 1) O 14 -- -- 90.0 327.5 -- -- -- -- 36. LP ( 2) O 14 -- -- 90.0 59.0 -- -- -- -- 150. BD*( 2) C 2 - O 14 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 154. BD*( 2) C 4 - C 5 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 160. BD*( 2) C 6 - O 11 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 162. 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 1.95 1.77 0.052 1. BD ( 1) C 1 - C 2 /131. RY*( 1) O 14 0.71 1.80 0.032 1. BD ( 1) C 1 - C 2 /145. BD*( 1) C 1 - H 15 0.59 1.06 0.022 1. BD ( 1) C 1 - C 2 /146. BD*( 1) C 1 - H 16 0.60 1.04 0.022 1. BD ( 1) C 1 - C 2 /147. BD*( 1) C 1 - H 17 0.60 1.04 0.022 1. BD ( 1) C 1 - C 2 /152. BD*( 1) C 3 - C 8 1.79 1.19 0.041 2. BD ( 1) C 1 - H 15 / 47. RY*( 1) C 2 0.56 1.32 0.024 2. BD ( 1) C 1 - H 15 /148. BD*( 1) C 2 - C 3 3.38 0.94 0.051 2. BD ( 1) C 1 - H 15 /149. BD*( 1) C 2 - O 14 0.73 1.05 0.025 3. BD ( 1) C 1 - H 16 /149. BD*( 1) C 2 - O 14 1.60 1.05 0.037 3. BD ( 1) C 1 - H 16 /150. BD*( 2) C 2 - O 14 3.64 0.54 0.042 4. BD ( 1) C 1 - H 17 /149. BD*( 1) C 2 - O 14 1.60 1.05 0.037 4. BD ( 1) C 1 - H 17 /150. BD*( 2) C 2 - O 14 3.64 0.54 0.042 5. BD ( 1) C 2 - C 3 / 37. RY*( 1) C 1 0.68 1.46 0.028 5. BD ( 1) C 2 - C 3 / 67. RY*( 1) C 4 1.08 1.88 0.040 5. BD ( 1) C 2 - C 3 /107. RY*( 1) C 8 1.38 1.82 0.045 5. BD ( 1) C 2 - C 3 /131. RY*( 1) O 14 0.81 1.78 0.034 5. BD ( 1) C 2 - C 3 /145. BD*( 1) C 1 - H 15 0.92 1.04 0.028 5. BD ( 1) C 2 - C 3 /151. BD*( 1) C 3 - C 4 1.40 1.17 0.036 5. BD ( 1) C 2 - C 3 /152. BD*( 1) C 3 - C 8 1.41 1.18 0.036 5. BD ( 1) C 2 - C 3 /153. BD*( 1) C 4 - C 5 2.01 1.18 0.043 5. BD ( 1) C 2 - C 3 /161. BD*( 1) C 7 - C 8 1.89 1.18 0.042 6. BD ( 1) C 2 - O 14 / 47. RY*( 1) C 2 1.45 1.77 0.045 6. BD ( 1) C 2 - O 14 / 57. RY*( 1) C 3 0.57 2.11 0.031 6. BD ( 1) C 2 - O 14 /151. BD*( 1) C 3 - C 4 1.03 1.54 0.036 7. BD ( 2) C 2 - O 14 / 32. LP ( 1) C 3 5.57 0.25 0.050 7. BD ( 2) C 2 - O 14 /146. BD*( 1) C 1 - H 16 1.44 0.76 0.030 7. BD ( 2) C 2 - O 14 /147. BD*( 1) C 1 - H 17 1.44 0.76 0.030 8. BD ( 1) C 3 - C 4 / 78. RY*( 2) C 5 2.10 1.45 0.049 8. BD ( 1) C 3 - C 4 /107. RY*( 1) C 8 0.70 1.87 0.032 8. BD ( 1) C 3 - C 4 /148. BD*( 1) C 2 - C 3 1.14 1.07 0.032 8. BD ( 1) C 3 - C 4 /149. BD*( 1) C 2 - O 14 1.46 1.18 0.037 8. BD ( 1) C 3 - C 4 /152. BD*( 1) C 3 - C 8 3.37 1.23 0.057 8. BD ( 1) C 3 - C 4 /153. BD*( 1) C 4 - C 5 2.32 1.23 0.048 8. BD ( 1) C 3 - C 4 /155. BD*( 1) C 4 - H 13 1.05 1.12 0.031 8. BD ( 1) C 3 - C 4 /157. BD*( 1) C 5 - H 12 1.97 1.14 0.042 8. BD ( 1) C 3 - C 4 /164. BD*( 1) C 8 - H 9 1.93 1.14 0.042 9. BD ( 1) C 3 - C 8 / 47. RY*( 1) C 2 1.29 1.45 0.039 9. BD ( 1) C 3 - C 8 / 68. RY*( 2) C 4 0.70 1.49 0.029 9. BD ( 1) C 3 - C 8 / 98. RY*( 2) C 7 2.07 1.47 0.050 9. BD ( 1) C 3 - C 8 /144. BD*( 1) C 1 - C 2 1.66 1.02 0.037 9. BD ( 1) C 3 - C 8 /148. BD*( 1) C 2 - C 3 1.56 1.07 0.037 9. BD ( 1) C 3 - C 8 /151. BD*( 1) C 3 - C 4 3.41 1.22 0.058 9. BD ( 1) C 3 - C 8 /155. BD*( 1) C 4 - H 13 2.13 1.12 0.044 9. BD ( 1) C 3 - C 8 /161. BD*( 1) C 7 - C 8 1.96 1.23 0.044 9. BD ( 1) C 3 - C 8 /163. BD*( 1) C 7 - H 10 1.97 1.14 0.042 9. BD ( 1) C 3 - C 8 /164. BD*( 1) C 8 - H 9 1.05 1.14 0.031 10. BD ( 1) C 4 - C 5 / 57. RY*( 1) C 3 1.14 1.79 0.041 10. BD ( 1) C 4 - C 5 / 58. RY*( 2) C 3 1.17 1.97 0.043 10. BD ( 1) C 4 - C 5 / 88. RY*( 2) C 6 1.92 1.64 0.050 10. BD ( 1) C 4 - C 5 /148. BD*( 1) C 2 - C 3 3.17 1.06 0.052 10. BD ( 1) C 4 - C 5 /151. BD*( 1) C 3 - C 4 2.72 1.21 0.051 10. BD ( 1) C 4 - C 5 /155. BD*( 1) C 4 - H 13 1.06 1.11 0.031 10. BD ( 1) C 4 - C 5 /156. BD*( 1) C 5 - C 6 1.78 1.23 0.042 10. BD ( 1) C 4 - C 5 /157. BD*( 1) C 5 - H 12 0.96 1.13 0.029 10. BD ( 1) C 4 - C 5 /159. BD*( 1) C 6 - O 11 2.92 0.98 0.048 11. BD ( 2) C 4 - C 5 / 32. LP ( 1) C 3 34.13 0.14 0.083 11. BD ( 2) C 4 - C 5 / 59. RY*( 3) C 3 0.83 1.02 0.027 11. BD ( 2) C 4 - C 5 / 89. RY*( 3) C 6 0.86 1.53 0.034 11. BD ( 2) C 4 - C 5 /154. BD*( 2) C 4 - C 5 0.61 0.27 0.012 11. BD ( 2) C 4 - C 5 /160. BD*( 2) C 6 - O 11 27.62 0.24 0.080 12. BD ( 1) C 4 - H 13 / 58. RY*( 2) C 3 1.44 1.83 0.046 12. BD ( 1) C 4 - H 13 / 77. RY*( 1) C 5 1.12 1.75 0.040 12. BD ( 1) C 4 - H 13 /151. BD*( 1) C 3 - C 4 0.77 1.08 0.026 12. BD ( 1) C 4 - H 13 /152. BD*( 1) C 3 - C 8 3.72 1.09 0.057 12. BD ( 1) C 4 - H 13 /153. BD*( 1) C 4 - C 5 0.60 1.09 0.023 12. BD ( 1) C 4 - H 13 /156. BD*( 1) C 5 - C 6 2.84 1.09 0.050 13. BD ( 1) C 5 - C 6 / 67. RY*( 1) C 4 0.86 1.92 0.036 13. BD ( 1) C 5 - C 6 / 68. RY*( 2) C 4 0.99 1.48 0.034 13. BD ( 1) C 5 - C 6 / 97. RY*( 1) C 7 1.17 1.85 0.042 13. BD ( 1) C 5 - C 6 /153. BD*( 1) C 4 - C 5 2.05 1.22 0.045 13. BD ( 1) C 5 - C 6 /155. BD*( 1) C 4 - H 13 2.35 1.11 0.046 13. BD ( 1) C 5 - C 6 /157. BD*( 1) C 5 - H 12 1.19 1.13 0.033 13. BD ( 1) C 5 - C 6 /158. BD*( 1) C 6 - C 7 1.68 1.22 0.041 13. BD ( 1) C 5 - C 6 /163. BD*( 1) C 7 - H 10 2.07 1.14 0.043 14. BD ( 1) C 5 - H 12 / 67. RY*( 1) C 4 0.87 1.76 0.035 14. BD ( 1) C 5 - H 12 / 87. RY*( 1) C 6 1.38 1.50 0.041 14. BD ( 1) C 5 - H 12 /151. BD*( 1) C 3 - C 4 3.38 1.06 0.053 14. BD ( 1) C 5 - H 12 /153. BD*( 1) C 4 - C 5 0.52 1.06 0.021 14. BD ( 1) C 5 - H 12 /156. BD*( 1) C 5 - C 6 0.85 1.07 0.027 14. BD ( 1) C 5 - H 12 /158. BD*( 1) C 6 - C 7 3.38 1.07 0.054 14. BD ( 1) C 5 - H 12 /159. BD*( 1) C 6 - O 11 0.50 0.82 0.018 15. BD ( 1) C 6 - C 7 / 77. RY*( 1) C 5 1.05 1.88 0.040 15. BD ( 1) C 6 - C 7 /108. RY*( 2) C 8 1.99 1.47 0.048 15. BD ( 1) C 6 - C 7 /156. BD*( 1) C 5 - C 6 1.69 1.22 0.041 15. BD ( 1) C 6 - C 7 /157. BD*( 1) C 5 - H 12 2.10 1.13 0.044 15. BD ( 1) C 6 - C 7 /161. BD*( 1) C 7 - C 8 1.95 1.22 0.044 15. BD ( 1) C 6 - C 7 /163. BD*( 1) C 7 - H 10 1.17 1.14 0.033 15. BD ( 1) C 6 - C 7 /164. BD*( 1) C 8 - H 9 2.12 1.13 0.044 16. BD ( 1) C 6 - O 11 /153. BD*( 1) C 4 - C 5 2.26 1.17 0.046 16. BD ( 1) C 6 - O 11 /161. BD*( 1) C 7 - C 8 2.22 1.17 0.046 17. BD ( 2) C 6 - O 11 /154. BD*( 2) C 4 - C 5 7.55 0.25 0.041 17. BD ( 2) C 6 - O 11 /160. BD*( 2) C 6 - O 11 2.10 0.22 0.022 17. BD ( 2) C 6 - O 11 /162. BD*( 2) C 7 - C 8 7.40 0.25 0.041 18. BD ( 1) C 7 - C 8 / 57. RY*( 1) C 3 1.45 1.79 0.046 18. BD ( 1) C 7 - C 8 / 58. RY*( 2) C 3 0.79 1.96 0.035 18. BD ( 1) C 7 - C 8 / 88. RY*( 2) C 6 1.99 1.64 0.051 18. BD ( 1) C 7 - C 8 /148. BD*( 1) C 2 - C 3 3.38 1.06 0.054 18. BD ( 1) C 7 - C 8 /152. BD*( 1) C 3 - C 8 2.45 1.21 0.049 18. BD ( 1) C 7 - C 8 /158. BD*( 1) C 6 - C 7 1.76 1.22 0.042 18. BD ( 1) C 7 - C 8 /159. BD*( 1) C 6 - O 11 3.01 0.97 0.048 18. BD ( 1) C 7 - C 8 /163. BD*( 1) C 7 - H 10 0.93 1.13 0.029 18. BD ( 1) C 7 - C 8 /164. BD*( 1) C 8 - H 9 0.96 1.13 0.029 19. BD ( 2) C 7 - C 8 / 32. LP ( 1) C 3 34.96 0.13 0.082 19. BD ( 2) C 7 - C 8 / 59. RY*( 3) C 3 0.94 1.01 0.029 19. BD ( 2) C 7 - C 8 / 89. RY*( 3) C 6 0.87 1.52 0.035 19. BD ( 2) C 7 - C 8 /160. BD*( 2) C 6 - O 11 28.86 0.23 0.080 20. BD ( 1) C 7 - H 10 / 87. RY*( 1) C 6 1.39 1.49 0.041 20. BD ( 1) C 7 - H 10 /107. RY*( 1) C 8 0.76 1.70 0.032 20. BD ( 1) C 7 - H 10 /152. BD*( 1) C 3 - C 8 3.37 1.06 0.053 20. BD ( 1) C 7 - H 10 /156. BD*( 1) C 5 - C 6 3.42 1.07 0.054 20. BD ( 1) C 7 - H 10 /158. BD*( 1) C 6 - C 7 0.83 1.07 0.027 20. BD ( 1) C 7 - H 10 /161. BD*( 1) C 7 - C 8 0.54 1.06 0.021 21. BD ( 1) C 8 - H 9 / 58. RY*( 2) C 3 1.52 1.82 0.047 21. BD ( 1) C 8 - H 9 / 97. RY*( 1) C 7 0.90 1.71 0.035 21. BD ( 1) C 8 - H 9 /151. BD*( 1) C 3 - C 4 3.92 1.07 0.058 21. BD ( 1) C 8 - H 9 /152. BD*( 1) C 3 - C 8 0.86 1.07 0.027 21. BD ( 1) C 8 - H 9 /158. BD*( 1) C 6 - C 7 3.05 1.08 0.051 21. BD ( 1) C 8 - H 9 /161. BD*( 1) C 7 - C 8 0.58 1.07 0.022 22. CR ( 1) C 1 / 48. RY*( 2) C 2 1.28 11.34 0.108 23. CR ( 1) C 2 / 38. RY*( 2) C 1 0.87 11.02 0.087 23. CR ( 1) C 2 / 58. RY*( 2) C 3 1.00 11.47 0.095 23. CR ( 1) C 2 /151. BD*( 1) C 3 - C 4 0.54 10.72 0.069 24. CR ( 1) C 3 / 48. RY*( 2) C 2 1.07 11.30 0.098 24. CR ( 1) C 3 / 68. RY*( 2) C 4 1.17 10.87 0.101 24. CR ( 1) C 3 /108. RY*( 2) C 8 1.64 10.86 0.119 24. CR ( 1) C 3 /144. BD*( 1) C 1 - C 2 0.50 10.40 0.065 24. CR ( 1) C 3 /153. BD*( 1) C 4 - C 5 0.62 10.60 0.073 24. CR ( 1) C 3 /155. BD*( 1) C 4 - H 13 0.68 10.50 0.076 24. CR ( 1) C 3 /161. BD*( 1) C 7 - C 8 0.59 10.61 0.071 24. CR ( 1) C 3 /164. BD*( 1) C 8 - H 9 0.63 10.52 0.073 25. CR ( 1) C 4 / 57. RY*( 1) C 3 2.04 11.18 0.135 25. CR ( 1) C 4 / 77. RY*( 1) C 5 0.91 11.27 0.091 25. CR ( 1) C 4 / 78. RY*( 2) C 5 1.18 10.83 0.101 25. CR ( 1) C 4 /148. BD*( 1) C 2 - C 3 0.76 10.46 0.081 25. CR ( 1) C 4 /152. BD*( 1) C 3 - C 8 0.85 10.61 0.085 25. CR ( 1) C 4 /156. BD*( 1) C 5 - C 6 0.60 10.62 0.072 25. CR ( 1) C 4 /157. BD*( 1) C 5 - H 12 0.59 10.53 0.071 26. CR ( 1) C 5 / 68. RY*( 2) C 4 1.45 10.86 0.112 26. CR ( 1) C 5 / 88. RY*( 2) C 6 2.51 11.02 0.149 26. CR ( 1) C 5 /151. BD*( 1) C 3 - C 4 0.74 10.59 0.079 26. CR ( 1) C 5 /155. BD*( 1) C 4 - H 13 0.71 10.49 0.077 26. CR ( 1) C 5 /158. BD*( 1) C 6 - C 7 0.82 10.60 0.084 26. CR ( 1) C 5 /159. BD*( 1) C 6 - O 11 0.54 10.35 0.067 27. CR ( 1) C 6 / 78. RY*( 2) C 5 1.35 10.86 0.108 27. CR ( 1) C 6 / 98. RY*( 2) C 7 1.39 10.90 0.110 27. CR ( 1) C 6 /153. BD*( 1) C 4 - C 5 0.70 10.65 0.077 27. CR ( 1) C 6 /156. BD*( 1) C 5 - C 6 0.63 10.65 0.074 27. CR ( 1) C 6 /157. BD*( 1) C 5 - H 12 0.67 10.56 0.075 27. CR ( 1) C 6 /158. BD*( 1) C 6 - C 7 0.64 10.65 0.074 27. CR ( 1) C 6 /159. BD*( 1) C 6 - O 11 2.22 10.41 0.136 27. CR ( 1) C 6 /161. BD*( 1) C 7 - C 8 0.68 10.65 0.076 27. CR ( 1) C 6 /163. BD*( 1) C 7 - H 10 0.67 10.56 0.075 28. CR ( 1) C 7 / 88. RY*( 2) C 6 2.45 11.01 0.147 28. CR ( 1) C 7 /107. RY*( 1) C 8 0.86 11.23 0.088 28. CR ( 1) C 7 /108. RY*( 2) C 8 0.81 10.84 0.084 28. CR ( 1) C 7 /152. BD*( 1) C 3 - C 8 0.72 10.59 0.078 28. CR ( 1) C 7 /156. BD*( 1) C 5 - C 6 0.82 10.60 0.084 28. CR ( 1) C 7 /159. BD*( 1) C 6 - O 11 0.55 10.35 0.067 28. CR ( 1) C 7 /164. BD*( 1) C 8 - H 9 0.62 10.51 0.072 29. CR ( 1) C 8 / 57. RY*( 1) C 3 1.15 11.18 0.101 29. CR ( 1) C 8 / 58. RY*( 2) C 3 0.66 11.35 0.077 29. CR ( 1) C 8 / 97. RY*( 1) C 7 1.04 11.24 0.097 29. CR ( 1) C 8 / 98. RY*( 2) C 7 0.98 10.86 0.092 29. CR ( 1) C 8 /148. BD*( 1) C 2 - C 3 0.84 10.45 0.085 29. CR ( 1) C 8 /151. BD*( 1) C 3 - C 4 0.89 10.60 0.087 29. CR ( 1) C 8 /158. BD*( 1) C 6 - C 7 0.62 10.61 0.073 29. CR ( 1) C 8 /163. BD*( 1) C 7 - H 10 0.59 10.52 0.070 30. CR ( 1) O 11 / 87. RY*( 1) C 6 1.84 19.84 0.171 31. CR ( 1) O 14 / 47. RY*( 1) C 2 5.37 19.66 0.291 32. LP ( 1) C 3 / 59. RY*( 3) C 3 1.61 0.88 0.044 32. LP ( 1) C 3 / 69. RY*( 3) C 4 1.62 1.76 0.063 32. LP ( 1) C 3 /109. RY*( 3) C 8 2.15 1.41 0.065 32. LP ( 1) C 3 /150. BD*( 2) C 2 - O 14 81.81 0.10 0.095 32. LP ( 1) C 3 /154. BD*( 2) C 4 - C 5 70.84 0.13 0.102 32. LP ( 1) C 3 /162. BD*( 2) C 7 - C 8 65.12 0.14 0.101 33. LP ( 1) O 11 / 87. RY*( 1) C 6 6.08 1.70 0.091 33. LP ( 1) O 11 /156. BD*( 1) C 5 - C 6 1.57 1.27 0.040 33. LP ( 1) O 11 /158. BD*( 1) C 6 - C 7 1.61 1.28 0.041 34. LP ( 2) O 11 / 88. RY*( 2) C 6 0.72 1.14 0.026 34. LP ( 2) O 11 / 90. RY*( 4) C 6 0.59 2.54 0.035 34. LP ( 2) O 11 /153. BD*( 1) C 4 - C 5 0.51 0.71 0.017 34. LP ( 2) O 11 /156. BD*( 1) C 5 - C 6 6.60 0.72 0.062 34. LP ( 2) O 11 /158. BD*( 1) C 6 - C 7 6.47 0.72 0.061 34. LP ( 2) O 11 /161. BD*( 1) C 7 - C 8 0.50 0.72 0.017 35. LP ( 1) O 14 / 47. RY*( 1) C 2 14.36 1.48 0.130 35. LP ( 1) O 14 /134. RY*( 4) O 14 0.51 3.31 0.037 35. LP ( 1) O 14 /144. BD*( 1) C 1 - C 2 1.52 1.05 0.036 35. LP ( 1) O 14 /148. BD*( 1) C 2 - C 3 1.85 1.10 0.041 36. LP ( 2) O 14 / 48. RY*( 2) C 2 1.08 1.50 0.037 36. LP ( 2) O 14 / 50. RY*( 4) C 2 1.61 2.36 0.056 36. LP ( 2) O 14 /144. BD*( 1) C 1 - C 2 17.79 0.60 0.093 36. LP ( 2) O 14 /148. BD*( 1) C 2 - C 3 15.69 0.65 0.091 150. BD*( 2) C 2 - O 14 / 51. RY*( 5) C 2 0.99 1.45 0.096 150. BD*( 2) C 2 - O 14 /132. RY*( 2) O 14 1.04 1.01 0.082 150. BD*( 2) C 2 - O 14 /146. BD*( 1) C 1 - H 16 0.80 0.41 0.045 150. BD*( 2) C 2 - O 14 /147. BD*( 1) C 1 - H 17 0.80 0.41 0.045 154. BD*( 2) C 4 - C 5 / 70. RY*( 4) C 4 1.76 0.92 0.092 154. BD*( 2) C 4 - C 5 / 79. RY*( 3) C 5 1.91 0.64 0.080 160. BD*( 2) C 6 - O 11 / 89. RY*( 3) C 6 1.24 1.29 0.066 160. BD*( 2) C 6 - O 11 / 95. RY*( 9) C 6 1.47 1.33 0.074 160. BD*( 2) C 6 - O 11 / 99. RY*( 3) C 7 0.73 0.65 0.036 160. BD*( 2) C 6 - O 11 /120. RY*( 2) O 11 0.82 1.09 0.050 160. BD*( 2) C 6 - O 11 /154. BD*( 2) C 4 - C 5 132.53 0.03 0.085 160. BD*( 2) C 6 - O 11 /162. BD*( 2) C 7 - C 8 102.24 0.04 0.084 162. BD*( 2) C 7 - C 8 / 99. RY*( 3) C 7 1.32 0.61 0.068 162. BD*( 2) C 7 - C 8 /111. RY*( 5) C 8 1.25 1.27 0.096 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H7O2) 1. BD ( 1) C 1 - C 2 1.99231 -0.48831 57(v),152(v),131(v),146(g) 147(g),145(g) 2. BD ( 1) C 1 - H 15 1.99041 -0.39206 148(v),149(v),47(v) 3. BD ( 1) C 1 - H 16 1.98017 -0.39655 150(v),149(v) 4. BD ( 1) C 1 - H 17 1.98017 -0.39655 150(v),149(v) 5. BD ( 1) C 2 - C 3 1.98279 -0.47244 153(v),161(v),152(g),151(g) 107(v),67(v),145(v),131(v) 37(v) 6. BD ( 1) C 2 - O 14 1.99642 -0.83728 47(g),151(v),57(v),148(g) 7. BD ( 2) C 2 - O 14 1.97910 -0.20108 32(v),146(v),147(v) 8. BD ( 1) C 3 - C 4 1.97784 -0.52207 152(g),153(g),78(v),157(v) 164(v),149(v),148(g),155(g) 107(v) 9. BD ( 1) C 3 - C 8 1.97698 -0.51777 151(g),155(v),98(v),163(v) 161(g),144(v),148(g),47(v) 164(g),68(v) 10. BD ( 1) C 4 - C 5 1.97915 -0.51250 148(v),159(v),151(g),88(v) 156(g),58(v),57(v),155(g) 157(g) 11. BD ( 2) C 4 - C 5 1.76903 -0.08834 32(v),160(v),89(v),59(v) 154(g) 12. BD ( 1) C 4 - H 13 1.98395 -0.38148 152(v),156(v),58(v),77(v) 151(g),153(g) 13. BD ( 1) C 5 - C 6 1.98365 -0.51133 155(v),163(v),153(g),158(g) 157(g),97(v),68(v),67(v) 14. BD ( 1) C 5 - H 12 1.98298 -0.35692 158(v),151(v),87(v),67(v) 156(g),153(g) 15. BD ( 1) C 6 - C 7 1.98417 -0.51075 164(v),157(v),108(v),161(g) 156(g),163(g),77(v) 16. BD ( 1) C 6 - O 11 1.98840 -0.46514 153(v),161(v) 17. BD ( 2) C 6 - O 11 1.95258 -0.06647 154(v),162(v),160(g) 18. BD ( 1) C 7 - C 8 1.97890 -0.50782 148(v),159(v),152(g),88(v) 158(g),57(v),164(g),163(g) 58(v) 19. BD ( 2) C 7 - C 8 1.76058 -0.08336 32(v),160(v),59(v),89(v) 20. BD ( 1) C 7 - H 10 1.98277 -0.35499 156(v),152(v),87(v),158(g) 107(v),161(g) 21. BD ( 1) C 8 - H 9 1.98341 -0.36458 151(v),158(v),58(v),97(v) 152(g),161(g) 22. CR ( 1) C 1 1.99937 -9.94205 48(v) 23. CR ( 1) C 2 1.99934 -10.01532 58(v),38(v),151(v) 24. CR ( 1) C 3 1.99895 -9.89701 108(v),68(v),48(v),155(v) 164(v),153(v),161(v),144(v) 25. CR ( 1) C 4 1.99909 -9.90545 57(v),78(v),77(v),152(v) 148(v),156(v),157(v) 26. CR ( 1) C 5 1.99901 -9.88675 88(v),68(v),158(v),151(v) 155(v),159(v) 27. CR ( 1) C 6 1.99871 -9.93999 159(g),98(v),78(v),153(v) 161(v),157(v),163(v),158(g) 156(g) 28. CR ( 1) C 7 1.99901 -9.88576 88(v),107(v),156(v),108(v) 152(v),164(v),159(v) 29. CR ( 1) C 8 1.99909 -9.89964 57(v),97(v),98(v),151(v) 148(v),58(v),158(v),163(v) 30. CR ( 1) O 11 1.99993 -18.69717 87(v) 31. CR ( 1) O 14 1.99982 -18.73025 47(v) 32. LP ( 1) C 3 1.14128 0.04825 150(v),154(v),162(v),109(v) 69(v),59(g) 33. LP ( 1) O 11 1.98708 -0.56154 87(v),158(v),156(v) 34. LP ( 2) O 11 1.94918 -0.00716 156(v),158(v),88(v),90(v) 153(r),161(r) 35. LP ( 1) O 14 1.97919 -0.54900 47(v),148(v),144(v),134(g) 36. LP ( 2) O 14 1.90139 -0.10185 144(v),148(v),50(v),48(v) 37. RY*( 1) C 1 0.00148 0.98575 38. RY*( 2) C 1 0.00087 1.00498 39. RY*( 3) C 1 0.00030 1.90715 40. RY*( 4) C 1 0.00010 1.48771 41. RY*( 5) C 1 0.00004 1.39166 42. RY*( 6) C 1 0.00001 1.83685 43. RY*( 7) C 1 0.00002 2.25445 44. RY*( 8) C 1 0.00000 1.60776 45. RY*( 9) C 1 0.00001 4.25121 46. RY*( 10) C 1 0.00001 2.24515 47. RY*( 1) C 2 0.01563 0.93041 48. RY*( 2) C 2 0.00539 1.40154 49. RY*( 3) C 2 0.00196 1.63564 50. RY*( 4) C 2 0.00151 2.26142 51. RY*( 5) C 2 0.00137 1.59131 52. RY*( 6) C 2 0.00078 1.75893 53. RY*( 7) C 2 0.00018 2.23045 54. RY*( 8) C 2 0.00007 3.83480 55. RY*( 9) C 2 0.00007 1.86123 56. RY*( 10) C 2 0.00001 2.57096 57. RY*( 1) C 3 0.00533 1.27721 58. RY*( 2) C 3 0.00509 1.45316 59. RY*( 3) C 3 0.00107 0.92690 60. RY*( 4) C 3 0.00076 1.37167 61. RY*( 5) C 3 0.00053 2.07500 62. RY*( 6) C 3 0.00025 1.97108 63. RY*( 7) C 3 0.00012 2.38710 64. RY*( 8) C 3 0.00007 2.54756 65. RY*( 9) C 3 0.00005 3.75059 66. RY*( 10) C 3 0.00001 3.03196 67. RY*( 1) C 4 0.00391 1.40598 68. RY*( 2) C 4 0.00237 0.96891 69. RY*( 3) C 4 0.00105 1.80482 70. RY*( 4) C 4 0.00035 1.10516 71. RY*( 5) C 4 0.00024 1.18900 72. RY*( 6) C 4 0.00010 2.56161 73. RY*( 7) C 4 0.00006 2.74450 74. RY*( 8) C 4 0.00003 3.56861 75. RY*( 9) C 4 0.00002 1.89271 76. RY*( 10) C 4 0.00001 2.80314 77. RY*( 1) C 5 0.00445 1.36450 78. RY*( 2) C 5 0.00356 0.92404 79. RY*( 3) C 5 0.00092 0.82330 80. RY*( 4) C 5 0.00047 1.67898 81. RY*( 5) C 5 0.00042 2.06306 82. RY*( 6) C 5 0.00010 2.22806 83. RY*( 7) C 5 0.00005 3.40348 84. RY*( 8) C 5 0.00003 1.95493 85. RY*( 9) C 5 0.00002 3.09026 86. RY*( 10) C 5 0.00001 2.52400 87. RY*( 1) C 6 0.00904 1.13821 88. RY*( 2) C 6 0.00795 1.12915 89. RY*( 3) C 6 0.00674 1.44050 90. RY*( 4) C 6 0.00095 2.53752 91. RY*( 5) C 6 0.00064 1.69330 92. RY*( 6) C 6 0.00042 2.09413 93. RY*( 7) C 6 0.00011 2.31636 94. RY*( 8) C 6 0.00006 3.49208 95. RY*( 9) C 6 0.00001 1.47725 96. RY*( 10) C 6 0.00000 3.07599 97. RY*( 1) C 7 0.00424 1.34293 98. RY*( 2) C 7 0.00332 0.95615 99. RY*( 3) C 7 0.00066 0.79816 100. RY*( 4) C 7 0.00046 1.69504 101. RY*( 5) C 7 0.00044 2.09433 102. RY*( 6) C 7 0.00010 2.21436 103. RY*( 7) C 7 0.00005 3.65369 104. RY*( 8) C 7 0.00003 1.95383 105. RY*( 9) C 7 0.00001 2.87895 106. RY*( 10) C 7 0.00001 2.48479 107. RY*( 1) C 8 0.00507 1.34574 108. RY*( 2) C 8 0.00331 0.95877 109. RY*( 3) C 8 0.00129 1.46118 110. RY*( 4) C 8 0.00028 1.20079 111. RY*( 5) C 8 0.00024 1.46061 112. RY*( 6) C 8 0.00010 2.54613 113. RY*( 7) C 8 0.00006 2.41647 114. RY*( 8) C 8 0.00004 3.97751 115. RY*( 9) C 8 0.00001 1.89961 116. RY*( 10) C 8 0.00001 2.78744 117. RY*( 1) H 9 0.00199 0.72483 118. RY*( 1) H 10 0.00197 0.72358 119. RY*( 1) O 11 0.00081 1.31149 120. RY*( 2) O 11 0.00057 1.23740 121. RY*( 3) O 11 0.00006 2.03781 122. RY*( 4) O 11 0.00002 2.54882 123. RY*( 5) O 11 0.00001 1.56300 124. RY*( 6) O 11 0.00001 2.39164 125. RY*( 7) O 11 0.00000 2.08504 126. RY*( 8) O 11 0.00000 2.17124 127. RY*( 9) O 11 0.00001 3.43538 128. RY*( 10) O 11 0.00000 2.18197 129. RY*( 1) H 12 0.00203 0.72130 130. RY*( 1) H 13 0.00118 0.76376 131. RY*( 1) O 14 0.00200 1.30865 132. RY*( 2) O 14 0.00084 1.15749 133. RY*( 3) O 14 0.00015 1.89303 134. RY*( 4) O 14 0.00009 2.75629 135. RY*( 5) O 14 0.00004 1.52452 136. RY*( 6) O 14 0.00003 2.19654 137. RY*( 7) O 14 0.00000 2.00297 138. RY*( 8) O 14 0.00001 1.97378 139. RY*( 9) O 14 0.00001 3.27339 140. RY*( 10) O 14 0.00000 2.13245 141. RY*( 1) H 15 0.00233 0.74536 142. RY*( 1) H 16 0.00111 0.77246 143. RY*( 1) H 17 0.00111 0.77246 144. BD*( 1) C 1 - C 2 0.05086 0.49926 145. BD*( 1) C 1 - H 15 0.00550 0.56893 146. BD*( 1) C 1 - H 16 0.00692 0.55602 147. BD*( 1) C 1 - H 17 0.00692 0.55602 148. BD*( 1) C 2 - C 3 0.05923 0.55066 149. BD*( 1) C 2 - O 14 0.00973 0.65366 150. BD*( 2) C 2 - O 14 0.24747 0.14530 32(v),132(g),51(g),146(v) 147(v) 151. BD*( 1) C 3 - C 4 0.02052 0.70215 152. BD*( 1) C 3 - C 8 0.01914 0.70449 153. BD*( 1) C 4 - C 5 0.01666 0.70514 154. BD*( 2) C 4 - C 5 0.30766 0.18147 160(v),32(v),162(r),79(g) 70(g) 155. BD*( 1) C 4 - H 13 0.01284 0.59945 156. BD*( 1) C 5 - C 6 0.02975 0.71285 157. BD*( 1) C 5 - H 12 0.01285 0.62109 158. BD*( 1) C 6 - C 7 0.02992 0.71353 159. BD*( 1) C 6 - O 11 0.01777 0.46638 160. BD*( 2) C 6 - O 11 0.56966 0.15128 154(v),162(v),95(g),89(g) 120(g),99(v),150(r) 161. BD*( 1) C 7 - C 8 0.01542 0.70885 162. BD*( 2) C 7 - C 8 0.27466 0.18812 160(v),32(v),154(r),99(g) 111(g) 163. BD*( 1) C 7 - H 10 0.01282 0.62432 164. BD*( 1) C 8 - H 9 0.01424 0.62139 ------------------------------- Total Lewis 70.13619 ( 97.4114%) Valence non-Lewis 1.74055 ( 2.4174%) Rydberg non-Lewis 0.12325 ( 0.1712%) ------------------------------- Total unit 1 72.00000 (100.0000%) Charge unit 1 -1.00000 1\1\GINC-COMPUTE-1-0\SP\RB3LYP\6-31G(d)\C8H7O2(1-)\AVANAARTSEN\03-Mar- 2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectiv ity\\C8H7O2(-1)\\-1,1\C\C,1,1.54\C,2,1.54,1,120.\C,3,1.4245,2,120.,1,- 0.00000121,0\C,4,1.4245,3,120.,2,179.9999983,0\C,5,1.4245,4,120.,3,0.0 0000191,0\C,6,1.4245,5,120.,4,0.,0\C,7,1.4245,6,120.,5,0.,0\H,8,1.09,7 ,120.,6,179.9999985,0\H,7,1.09,6,120.,5,180.,0\O,6,1.5,5,120.,4,-179.9 999991,0\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.,3,179.9999988,0\H,1,1.09,2,109.47122063,3,-179.9999991,0 \H,1,1.09,2,109.47122063,3,-60.,0\H,1,1.09,2,109.47122063,3,60.,0\\Ver sion=ES64L-G16RevB.01\State=1-A'\HF=-459.5084245\RMSD=5.939e-09\Dipole =-1.7447759,0.,-2.1774497\Quadrupole=-20.1200284,12.4917148,7.6283136, -0.0000003,-13.6189758,-0.0000001\PG=CS [SG(C8H5O2),X(H2)]\\@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 1 minutes 25.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 25.8 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 16:54:03 2019.