Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610671/Gau-1157.inp" -scrdir="/scratch/webmo-5066/610671/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1158. 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 12-Apr-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; ------ C8H6O4 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 C 5 B8 4 A7 3 D6 0 O 9 B9 5 A8 4 D7 0 O 7 B10 6 A9 1 D8 0 H 6 B11 1 A10 2 D9 0 H 5 B12 4 A11 3 D10 0 O 1 B13 2 A12 3 D11 0 H 4 B14 3 A13 2 D12 0 H 3 B15 2 A14 1 D13 0 H 2 B16 3 A15 4 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.51934 B2 1.34133 B3 1.51262 B4 1.53059 B5 1.54379 B6 1.50336 B7 1.39091 B8 1.49846 B9 1.20986 B10 1.21016 B11 1.12053 B12 1.12183 B13 1.42935 B14 1.11635 B15 1.10174 B16 1.10212 B17 1.11543 A1 104.72398 A2 106.13447 A3 115.62605 A4 100.60896 A5 135.96617 A6 103.56349 A7 137.04215 A8 129.85923 A9 129.37716 A10 108.90213 A11 106.20332 A12 97.80953 A13 116.00144 A14 127.93921 A15 128.37784 A16 117.47216 D1 6.06805 D2 -71.13311 D3 68.15403 D4 162.57077 D5 154.20631 D6 -64.08387 D7 -22.89283 D8 -25.47663 D9 30.14645 D10 164.64033 D11 -39.09142 D12 146.40726 D13 -175.6037 D14 179.60645 D15 -160.21514 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 1.519341 3 6 0 1.297285 0.000000 1.860258 4 6 0 2.071065 0.153600 0.569645 5 6 0 2.061519 -1.064641 -0.356907 6 6 0 0.564646 -1.408437 -0.284220 7 6 0 0.601136 -2.340586 -1.463147 8 8 0 1.728039 -3.120995 -1.227186 9 6 0 2.554529 -2.479021 -0.313928 10 8 0 3.434813 -2.973424 0.352735 11 8 0 -0.151464 -2.413243 -2.408029 12 1 0 0.266052 -2.094372 0.549998 13 1 0 2.417668 -0.700520 -1.356451 14 8 0 1.099086 0.892930 -0.194220 15 1 0 3.024305 0.730777 0.636263 16 1 0 1.732224 -0.066605 2.870315 17 1 0 -0.879976 -0.097231 2.175741 18 1 0 -0.931234 0.334987 -0.514569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519341 0.000000 3 C 2.267930 1.341332 0.000000 4 C 2.153462 2.283599 1.512617 0.000000 5 C 2.347489 2.983895 2.575526 1.530589 0.000000 6 C 1.543794 2.356979 2.668190 2.332026 1.537566 7 C 2.824980 3.838612 4.124074 3.537500 2.232605 8 O 3.772627 4.502237 4.411175 3.750899 2.257695 9 C 3.573474 4.004003 3.528922 2.818711 1.498458 10 O 4.556711 4.690433 3.960164 3.418353 2.456212 11 O 3.412520 4.612041 5.112816 4.516068 3.305015 12 H 2.181668 2.323102 2.677053 2.883025 2.259762 13 H 2.859336 3.821782 3.477527 2.135299 1.121835 14 O 1.429348 2.222972 2.248885 1.440432 2.187425 15 H 3.175734 3.234236 2.239374 1.116350 2.266466 16 H 3.353169 2.197764 1.101737 2.335890 3.394035 17 H 2.348970 1.102122 2.202146 3.369140 4.000323 18 H 1.115434 2.261902 3.273883 3.197221 3.307625 6 7 8 9 10 6 C 0.000000 7 C 1.503364 0.000000 8 O 2.274978 1.390908 0.000000 9 C 2.259794 2.270598 1.388977 0.000000 10 O 3.330579 3.424564 2.330452 1.209865 0.000000 11 O 2.456219 1.210160 2.329771 3.422278 4.560373 12 H 1.120529 2.055641 2.519870 2.476176 3.294342 13 H 2.254887 2.449692 2.520119 2.066072 3.020264 14 O 2.364321 3.509096 4.192159 3.674602 4.550107 15 H 3.387248 4.439881 4.470895 3.380290 3.737648 16 H 3.621442 5.022872 5.110658 4.078644 4.205545 17 H 3.139681 4.524140 5.246408 4.864894 5.496657 18 H 2.308732 3.225934 4.418525 4.484355 5.546184 11 12 13 14 15 11 O 0.000000 12 H 3.004318 0.000000 13 H 3.261852 3.194811 0.000000 14 O 4.170804 3.189322 2.372450 0.000000 15 H 5.407225 3.949287 2.527355 2.102965 0.000000 16 H 6.075846 3.412531 4.328652 3.273064 2.701163 17 H 5.187060 2.818686 4.869783 3.242502 4.277733 18 H 3.427244 2.910082 3.605021 2.129817 4.138520 16 17 18 16 H 0.000000 17 H 2.703139 0.000000 18 H 4.325820 2.725290 0.000000 Stoichiometry C8H6O4 Framework group C1[X(C8H6O4)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.325040 -1.182237 -0.042251 2 6 0 2.178875 -0.403209 -1.028393 3 6 0 2.122451 0.866450 -0.599494 4 6 0 1.372837 0.833538 0.713900 5 6 0 -0.126427 0.542355 0.613290 6 6 0 -0.076081 -0.629507 -0.380850 7 6 0 -1.495741 -1.056320 -0.130849 8 8 0 -2.206613 0.138695 -0.165858 9 6 0 -1.334756 1.203332 0.023014 10 8 0 -1.526271 2.365983 -0.251461 11 8 0 -1.941335 -2.164516 0.063664 12 1 0 -0.102195 -0.345690 -1.464525 13 1 0 -0.463207 0.273049 1.648938 14 8 0 1.724362 -0.494933 1.145684 15 1 0 1.692523 1.581248 1.478732 16 1 0 2.553329 1.761914 -1.075216 17 1 0 2.637742 -0.793990 -1.951108 18 1 0 1.483477 -2.284785 0.016736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5809442 0.9930339 0.7215202 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 0.5484671660D+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 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 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 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 717.1931420845 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 192 RedAO= T EigKep= 7.87D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -609.246355998 A.U. after 14 cycles NFock= 14 Conv=0.95D-08 -V/T= 2.0086 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23280 -19.17383 -19.17154 -19.17154 -10.35245 Alpha occ. eigenvalues -- -10.35096 -10.27625 -10.27592 -10.24286 -10.24018 Alpha occ. eigenvalues -- -10.21774 -10.21495 -1.15397 -1.08852 -1.07491 Alpha occ. eigenvalues -- -1.04616 -0.86036 -0.80892 -0.77697 -0.70897 Alpha occ. eigenvalues -- -0.65040 -0.63636 -0.57851 -0.57128 -0.55501 Alpha occ. eigenvalues -- -0.52733 -0.49486 -0.49134 -0.46931 -0.45859 Alpha occ. eigenvalues -- -0.44150 -0.42264 -0.41950 -0.41322 -0.40971 Alpha occ. eigenvalues -- -0.38831 -0.37112 -0.36437 -0.34230 -0.29832 Alpha occ. eigenvalues -- -0.29523 -0.28610 -0.26334 Alpha virt. eigenvalues -- -0.04224 -0.02215 0.00032 0.05420 0.08160 Alpha virt. eigenvalues -- 0.09511 0.10433 0.12320 0.12666 0.13588 Alpha virt. eigenvalues -- 0.14018 0.15931 0.19061 0.20549 0.21326 Alpha virt. eigenvalues -- 0.22047 0.27330 0.28378 0.30975 0.31561 Alpha virt. eigenvalues -- 0.34119 0.36621 0.39648 0.47505 0.48639 Alpha virt. eigenvalues -- 0.51216 0.52582 0.52715 0.53529 0.53990 Alpha virt. eigenvalues -- 0.58408 0.58820 0.59561 0.61320 0.62383 Alpha virt. eigenvalues -- 0.63916 0.64658 0.67036 0.67291 0.68663 Alpha virt. eigenvalues -- 0.70197 0.75232 0.76926 0.77091 0.77833 Alpha virt. eigenvalues -- 0.79769 0.81552 0.82575 0.83977 0.84781 Alpha virt. eigenvalues -- 0.85243 0.86698 0.88238 0.91462 0.92054 Alpha virt. eigenvalues -- 0.93402 0.95515 1.00661 1.02580 1.04321 Alpha virt. eigenvalues -- 1.05927 1.07117 1.08396 1.12501 1.13222 Alpha virt. eigenvalues -- 1.15851 1.23646 1.23911 1.27769 1.29867 Alpha virt. eigenvalues -- 1.35000 1.41547 1.46901 1.47727 1.48385 Alpha virt. eigenvalues -- 1.49296 1.52211 1.55875 1.58310 1.60797 Alpha virt. eigenvalues -- 1.62204 1.65422 1.68876 1.70916 1.72154 Alpha virt. eigenvalues -- 1.75627 1.76840 1.77622 1.79200 1.80535 Alpha virt. eigenvalues -- 1.81992 1.83716 1.84217 1.87795 1.90316 Alpha virt. eigenvalues -- 1.92036 1.93420 1.94369 1.97176 2.00584 Alpha virt. eigenvalues -- 2.03193 2.04157 2.09487 2.11209 2.13083 Alpha virt. eigenvalues -- 2.15677 2.19768 2.20978 2.22954 2.29177 Alpha virt. eigenvalues -- 2.33216 2.37414 2.39402 2.41837 2.42394 Alpha virt. eigenvalues -- 2.47858 2.49331 2.51080 2.53062 2.53683 Alpha virt. eigenvalues -- 2.58014 2.59605 2.63790 2.66121 2.67847 Alpha virt. eigenvalues -- 2.70342 2.74537 2.78312 2.79539 2.85675 Alpha virt. eigenvalues -- 2.87920 2.92012 2.96102 2.99903 3.01587 Alpha virt. eigenvalues -- 3.14599 3.17661 3.94907 4.00825 4.15458 Alpha virt. eigenvalues -- 4.18429 4.24547 4.32862 4.45586 4.51394 Alpha virt. eigenvalues -- 4.53164 4.65363 4.73412 4.82645 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.23280 -19.17383 -19.17154 -19.17154 -10.35245 1 1 C 1S -0.00002 -0.00001 0.00002 0.00001 -0.00001 2 2S -0.00011 -0.00003 0.00013 0.00020 -0.00001 3 2PX -0.00005 0.00001 0.00006 0.00012 -0.00002 4 2PY 0.00000 -0.00001 0.00001 0.00012 0.00005 5 2PZ 0.00001 -0.00001 -0.00004 0.00028 -0.00005 6 3S 0.00100 0.00009 -0.00139 -0.00184 0.00025 7 3PX -0.00023 0.00017 0.00041 -0.00026 -0.00070 8 3PY 0.00018 0.00020 -0.00059 -0.00035 -0.00078 9 3PZ -0.00011 -0.00005 0.00035 -0.00108 -0.00010 10 4XX 0.00004 -0.00001 -0.00002 0.00008 0.00004 11 4YY -0.00002 0.00000 0.00002 0.00007 -0.00004 12 4ZZ -0.00001 0.00001 -0.00002 0.00022 -0.00005 13 4XY 0.00001 0.00001 0.00000 0.00006 -0.00003 14 4XZ 0.00000 0.00001 -0.00003 0.00007 -0.00000 15 4YZ -0.00000 -0.00001 -0.00000 0.00009 -0.00001 16 2 C 1S 0.00001 0.00001 0.00001 0.00002 0.00002 17 2S 0.00006 0.00003 0.00001 0.00017 0.00006 18 2PX 0.00000 -0.00001 -0.00002 -0.00001 -0.00005 19 2PY 0.00001 -0.00000 -0.00003 -0.00001 0.00004 20 2PZ -0.00000 -0.00000 0.00003 0.00001 0.00002 21 3S -0.00043 -0.00049 0.00013 -0.00019 0.00089 22 3PX 0.00020 0.00014 -0.00007 0.00012 -0.00001 23 3PY -0.00006 -0.00009 -0.00005 0.00002 0.00019 24 3PZ -0.00021 -0.00017 0.00014 -0.00015 0.00042 25 4XX -0.00000 0.00001 0.00001 0.00002 0.00002 26 4YY 0.00000 0.00001 0.00003 0.00002 0.00003 27 4ZZ 0.00002 0.00001 0.00005 -0.00008 0.00005 28 4XY -0.00001 0.00000 0.00001 -0.00002 -0.00000 29 4XZ 0.00002 0.00000 -0.00002 0.00002 0.00001 30 4YZ -0.00000 0.00000 -0.00000 -0.00000 -0.00001 31 3 C 1S 0.00000 -0.00000 -0.00000 0.00001 0.00002 32 2S 0.00001 -0.00002 -0.00002 0.00013 0.00015 33 2PX -0.00001 0.00001 -0.00000 0.00000 0.00001 34 2PY -0.00001 -0.00001 0.00001 0.00001 -0.00005 35 2PZ -0.00002 0.00002 0.00001 -0.00001 -0.00003 36 3S 0.00012 0.00042 0.00011 -0.00005 -0.00131 37 3PX 0.00004 -0.00020 -0.00006 0.00009 0.00049 38 3PY -0.00007 -0.00027 -0.00008 0.00005 0.00094 39 3PZ 0.00002 0.00006 0.00002 -0.00004 -0.00042 40 4XX 0.00000 -0.00001 -0.00001 0.00000 0.00001 41 4YY 0.00001 0.00000 0.00001 -0.00004 -0.00001 42 4ZZ 0.00001 -0.00000 0.00000 -0.00006 0.00001 43 4XY -0.00001 0.00001 0.00001 0.00001 0.00000 44 4XZ 0.00001 -0.00002 -0.00001 0.00003 0.00005 45 4YZ -0.00000 -0.00001 -0.00001 0.00006 0.00000 46 4 C 1S -0.00001 0.00003 0.00001 -0.00001 -0.00010 47 2S -0.00007 0.00018 0.00002 0.00010 -0.00031 48 2PX -0.00004 0.00005 -0.00001 0.00008 -0.00006 49 2PY -0.00000 -0.00001 0.00003 -0.00026 0.00007 50 2PZ -0.00001 0.00001 -0.00001 0.00014 0.00005 51 3S 0.00070 -0.00189 -0.00032 -0.00122 0.00309 52 3PX -0.00029 0.00065 0.00018 -0.00048 -0.00075 53 3PY -0.00003 0.00050 0.00000 0.00042 -0.00118 54 3PZ 0.00001 0.00008 0.00015 -0.00072 -0.00072 55 4XX 0.00005 -0.00003 0.00001 0.00008 0.00000 56 4YY 0.00001 0.00000 -0.00001 0.00026 -0.00007 57 4ZZ -0.00000 0.00003 0.00000 0.00006 -0.00006 58 4XY -0.00002 -0.00001 0.00001 -0.00006 0.00006 59 4XZ 0.00001 0.00001 -0.00001 0.00001 -0.00007 60 4YZ -0.00001 0.00000 0.00002 -0.00011 -0.00001 61 5 C 1S 0.00002 -0.00002 0.00000 0.00002 0.00117 62 2S 0.00019 -0.00011 0.00006 0.00020 0.00017 63 2PX 0.00003 -0.00004 0.00000 0.00002 0.00022 64 2PY 0.00007 -0.00003 0.00004 0.00001 -0.00009 65 2PZ -0.00003 0.00001 0.00003 -0.00001 0.00012 66 3S -0.00066 -0.00069 0.00008 -0.00059 0.00400 67 3PX -0.00051 0.00216 0.00049 -0.00049 -0.00495 68 3PY -0.00086 0.00055 0.00009 0.00062 0.00165 69 3PZ 0.00031 0.00034 -0.00033 0.00027 -0.00117 70 4XX -0.00009 0.00003 -0.00004 -0.00009 -0.00027 71 4YY 0.00000 -0.00001 -0.00006 -0.00003 -0.00014 72 4ZZ 0.00001 -0.00005 0.00002 -0.00001 -0.00006 73 4XY 0.00001 -0.00000 -0.00005 0.00005 0.00007 74 4XZ -0.00004 0.00002 -0.00002 -0.00002 -0.00012 75 4YZ 0.00002 -0.00001 0.00001 0.00000 -0.00003 76 6 C 1S 0.00003 0.00001 -0.00002 -0.00002 -0.00008 77 2S 0.00022 0.00009 -0.00010 -0.00000 -0.00047 78 2PX -0.00001 -0.00001 -0.00003 0.00002 0.00011 79 2PY -0.00008 -0.00002 0.00003 -0.00003 -0.00008 80 2PZ 0.00003 -0.00003 -0.00002 -0.00001 0.00008 81 3S -0.00093 -0.00016 -0.00091 0.00063 0.00058 82 3PX -0.00016 0.00025 0.00193 0.00024 -0.00062 83 3PY 0.00087 -0.00023 -0.00087 0.00045 0.00160 84 3PZ -0.00049 0.00038 0.00015 0.00046 -0.00031 85 4XX -0.00010 -0.00004 0.00003 -0.00007 -0.00003 86 4YY 0.00000 -0.00006 -0.00001 -0.00003 0.00010 87 4ZZ 0.00003 0.00002 -0.00005 -0.00005 -0.00005 88 4XY 0.00000 0.00003 0.00001 0.00001 -0.00010 89 4XZ 0.00001 -0.00001 0.00001 -0.00003 0.00002 90 4YZ 0.00001 0.00002 -0.00001 0.00001 0.00001 91 7 C 1S 0.00001 0.00002 -0.00007 -0.00002 -0.00337 92 2S 0.00027 0.00010 0.00022 -0.00001 -0.00057 93 2PX -0.00023 -0.00006 0.00003 -0.00003 0.00002 94 2PY 0.00031 0.00006 0.00005 -0.00001 -0.00007 95 2PZ -0.00000 -0.00000 -0.00002 -0.00001 0.00001 96 3S -0.00183 0.00018 -0.00229 0.00013 -0.00037 97 3PX 0.00150 -0.00010 0.00229 0.00030 0.00140 98 3PY -0.00187 -0.00029 0.00551 0.00009 0.00153 99 3PZ 0.00002 0.00006 -0.00098 -0.00008 -0.00017 100 4XX 0.00013 0.00006 -0.00025 -0.00005 -0.00011 101 4YY 0.00015 -0.00001 -0.00094 -0.00010 0.00009 102 4ZZ 0.00002 0.00004 -0.00019 -0.00004 -0.00010 103 4XY -0.00013 -0.00004 -0.00039 -0.00002 0.00004 104 4XZ 0.00002 -0.00001 0.00006 -0.00001 0.00001 105 4YZ -0.00001 -0.00000 0.00016 0.00001 0.00002 106 8 O 1S 0.99261 0.00007 0.00007 0.00002 -0.00008 107 2S 0.02546 0.00021 0.00020 0.00007 0.00005 108 2PX 0.00087 0.00003 0.00005 0.00001 -0.00002 109 2PY -0.00007 -0.00003 0.00002 0.00001 0.00008 110 2PZ 0.00012 0.00004 -0.00003 -0.00000 -0.00009 111 3S 0.01529 -0.00159 -0.00151 -0.00037 0.00161 112 3PX 0.00073 -0.00053 -0.00061 -0.00012 -0.00024 113 3PY -0.00007 0.00016 -0.00007 -0.00015 -0.00154 114 3PZ 0.00010 -0.00034 0.00018 0.00001 0.00046 115 4XX -0.00852 0.00015 0.00013 0.00003 -0.00036 116 4YY -0.00847 0.00007 0.00008 0.00004 -0.00055 117 4ZZ -0.00847 0.00008 0.00008 0.00005 0.00025 118 4XY 0.00001 0.00004 -0.00005 -0.00002 -0.00053 119 4XZ -0.00001 0.00001 0.00001 -0.00000 -0.00010 120 4YZ -0.00001 0.00001 -0.00001 -0.00000 -0.00008 121 9 C 1S 0.00001 -0.00007 0.00002 0.00001 0.99308 122 2S 0.00027 0.00022 0.00011 0.00003 0.04895 123 2PX -0.00028 0.00001 -0.00007 0.00002 -0.00077 124 2PY -0.00026 -0.00006 -0.00004 -0.00002 -0.00036 125 2PZ -0.00007 0.00003 -0.00002 0.00000 -0.00037 126 3S -0.00189 -0.00229 0.00016 -0.00046 -0.01002 127 3PX 0.00168 0.00101 -0.00004 -0.00037 -0.00431 128 3PY 0.00161 -0.00586 0.00035 -0.00033 0.00778 129 3PZ 0.00042 0.00140 -0.00004 -0.00013 -0.00266 130 4XX 0.00016 -0.00015 0.00006 0.00005 -0.00896 131 4YY 0.00010 -0.00103 -0.00003 0.00002 -0.00772 132 4ZZ 0.00002 -0.00021 0.00005 0.00003 -0.00916 133 4XY 0.00012 0.00018 0.00003 0.00001 0.00006 134 4XZ 0.00002 -0.00002 0.00002 0.00000 0.00013 135 4YZ 0.00003 0.00025 0.00001 -0.00000 -0.00027 136 10 O 1S -0.00002 0.99265 0.00006 -0.00010 0.00002 137 2S 0.00010 0.02522 0.00008 -0.00006 0.00112 138 2PX 0.00004 0.00016 0.00001 -0.00001 -0.00009 139 2PY -0.00001 -0.00118 -0.00001 0.00000 0.00001 140 2PZ 0.00002 0.00026 0.00001 -0.00000 0.00001 141 3S -0.00040 0.01694 -0.00046 0.00041 -0.00793 142 3PX -0.00041 0.00040 -0.00004 0.00010 0.00026 143 3PY -0.00005 -0.00231 0.00010 -0.00009 0.00307 144 3PZ -0.00016 0.00057 -0.00004 0.00006 -0.00063 145 4XX 0.00001 -0.00843 0.00004 -0.00003 0.00078 146 4YY 0.00002 -0.00780 0.00005 -0.00004 0.00013 147 4ZZ 0.00007 -0.00842 0.00005 -0.00003 0.00080 148 4XY 0.00002 -0.00013 0.00001 -0.00002 -0.00005 149 4XZ -0.00004 0.00004 0.00000 -0.00000 -0.00004 150 4YZ 0.00002 -0.00018 -0.00000 -0.00001 0.00016 151 11 O 1S -0.00001 -0.00002 0.98928 0.08177 -0.00008 152 2S 0.00010 0.00007 0.02514 0.00216 -0.00036 153 2PX 0.00004 0.00001 0.00041 0.00004 -0.00003 154 2PY -0.00000 0.00001 0.00112 0.00010 -0.00001 155 2PZ -0.00001 -0.00000 -0.00019 -0.00002 0.00003 156 3S -0.00039 -0.00043 0.01685 0.00090 0.00232 157 3PX -0.00043 -0.00007 0.00090 -0.00003 0.00014 158 3PY 0.00012 -0.00009 0.00219 0.00007 0.00052 159 3PZ 0.00005 0.00001 -0.00040 -0.00000 -0.00017 160 4XX -0.00001 0.00004 -0.00832 -0.00064 -0.00023 161 4YY 0.00002 0.00005 -0.00783 -0.00060 -0.00020 162 4ZZ 0.00008 0.00004 -0.00841 -0.00064 -0.00021 163 4XY -0.00002 -0.00000 0.00028 0.00001 -0.00000 164 4XZ 0.00002 -0.00000 -0.00006 -0.00000 0.00000 165 4YZ 0.00001 -0.00000 -0.00012 -0.00001 -0.00001 166 12 H 1S -0.00003 0.00002 0.00004 -0.00000 -0.00031 167 2S -0.00008 0.00027 0.00003 0.00003 0.00008 168 13 H 1S -0.00003 0.00004 0.00000 0.00008 -0.00019 169 2S -0.00013 0.00004 0.00029 -0.00020 0.00055 170 14 O 1S 0.00001 0.00009 -0.08176 0.98935 -0.00005 171 2S 0.00006 -0.00003 -0.00214 0.02574 -0.00023 172 2PX -0.00002 0.00000 0.00003 -0.00039 0.00004 173 2PY 0.00001 -0.00000 -0.00003 0.00027 -0.00003 174 2PZ 0.00001 -0.00001 0.00006 -0.00077 0.00003 175 3S -0.00035 0.00030 -0.00082 0.01244 0.00072 176 3PX 0.00013 -0.00002 -0.00002 -0.00024 -0.00027 177 3PY -0.00007 0.00016 0.00003 0.00009 -0.00006 178 3PZ 0.00004 0.00001 -0.00008 -0.00041 -0.00021 179 4XX 0.00003 -0.00004 0.00066 -0.00811 -0.00009 180 4YY 0.00002 0.00001 0.00067 -0.00817 -0.00018 181 4ZZ 0.00004 -0.00002 0.00071 -0.00819 -0.00015 182 4XY 0.00001 -0.00000 -0.00000 0.00001 -0.00004 183 4XZ -0.00001 -0.00000 0.00000 -0.00004 0.00001 184 4YZ 0.00000 -0.00001 -0.00000 0.00002 0.00001 185 15 H 1S -0.00002 0.00003 -0.00001 0.00015 0.00006 186 2S -0.00003 -0.00006 -0.00002 0.00026 0.00028 187 16 H 1S 0.00000 0.00001 -0.00000 0.00001 -0.00005 188 2S 0.00000 0.00009 0.00004 -0.00007 -0.00038 189 17 H 1S -0.00000 0.00000 0.00000 0.00001 0.00001 190 2S -0.00007 -0.00005 0.00006 -0.00009 0.00007 191 18 H 1S -0.00001 0.00002 -0.00002 0.00012 -0.00009 192 2S -0.00004 0.00005 -0.00014 0.00010 -0.00028 6 7 8 9 10 O O O O O Eigenvalues -- -10.35096 -10.27625 -10.27592 -10.24286 -10.24018 1 1 C 1S -0.00011 0.99334 0.02216 -0.00010 -0.00287 2 2S -0.00037 0.05199 -0.00031 0.00007 -0.00050 3 2PX -0.00002 -0.00010 0.00008 0.00014 0.00002 4 2PY -0.00001 0.00133 0.00006 0.00003 0.00006 5 2PZ 0.00004 0.00030 0.00012 -0.00008 0.00006 6 3S 0.00372 -0.03490 0.00893 -0.00153 0.00629 7 3PX -0.00075 0.00186 0.00002 0.00073 -0.00255 8 3PY 0.00194 -0.01243 0.00583 -0.00079 0.00063 9 3PZ 0.00010 0.00154 -0.00015 -0.00010 0.00026 10 4XX -0.00006 -0.00849 -0.00042 0.00001 -0.00034 11 4YY -0.00005 -0.00807 0.00002 0.00005 -0.00018 12 4ZZ 0.00000 -0.00830 -0.00035 0.00002 -0.00018 13 4XY -0.00006 -0.00008 0.00003 -0.00002 0.00013 14 4XZ 0.00008 -0.00001 0.00000 -0.00006 -0.00010 15 4YZ 0.00003 0.00003 0.00013 0.00003 0.00009 16 2 C 1S -0.00003 0.00196 0.00009 0.00013 -0.00015 17 2S -0.00011 -0.00031 0.00003 0.00037 -0.00028 18 2PX 0.00003 -0.00025 0.00004 -0.00005 -0.00001 19 2PY 0.00003 -0.00004 -0.00012 -0.00008 -0.00003 20 2PZ -0.00010 0.00019 -0.00004 0.00007 -0.00013 21 3S -0.00074 0.01348 -0.00774 -0.00302 -0.00052 22 3PX 0.00006 -0.00451 0.00235 0.00083 0.00002 23 3PY -0.00027 0.00015 -0.00120 -0.00112 -0.00026 24 3PZ -0.00035 0.00632 -0.00341 -0.00124 0.00017 25 4XX 0.00001 -0.00008 -0.00003 0.00004 0.00009 26 4YY -0.00004 -0.00012 0.00002 0.00008 -0.00009 27 4ZZ -0.00009 -0.00005 0.00012 0.00010 -0.00010 28 4XY -0.00000 0.00000 -0.00006 0.00005 -0.00001 29 4XZ 0.00002 -0.00013 -0.00003 0.00005 -0.00005 30 4YZ -0.00001 0.00013 0.00007 -0.00004 -0.00002 31 3 C 1S -0.00004 0.00009 0.00185 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-0.00000 190 2S 0.00013 0.00213 0.00000 0.00001 -0.00000 191 18 H 1S 0.00000 0.00031 0.00000 0.00001 0.00000 192 2S 0.00020 0.00263 0.00000 0.00009 0.00013 171 172 173 174 175 171 2S 0.50377 172 2PX 0.00000 0.81365 173 2PY 0.00000 0.00000 0.53469 174 2PZ 0.00000 0.00000 0.00000 0.67100 175 3S 0.47571 0.00000 0.00000 0.00000 0.84399 176 3PX 0.00000 0.28697 0.00000 0.00000 0.00000 177 3PY 0.00000 0.00000 0.14298 0.00000 0.00000 178 3PZ 0.00000 0.00000 0.00000 0.21849 0.00000 179 4XX -0.00686 0.00000 0.00000 0.00000 -0.01121 180 4YY -0.00008 0.00000 0.00000 0.00000 -0.00162 181 4ZZ -0.00463 0.00000 0.00000 0.00000 -0.01371 182 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 183 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 184 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 185 15 H 1S -0.00004 0.00000 -0.00011 -0.00002 -0.00229 186 2S -0.00148 0.00001 -0.00236 -0.00044 -0.01088 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 188 2S 0.00001 0.00002 0.00009 0.00010 0.00032 189 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 190 2S 0.00003 0.00005 -0.00000 0.00026 0.00046 191 18 H 1S -0.00004 -0.00000 -0.00012 0.00000 -0.00207 192 2S -0.00187 0.00007 -0.00297 0.00027 -0.01199 176 177 178 179 180 176 3PX 0.40565 177 3PY 0.00000 0.15460 178 3PZ 0.00000 0.00000 0.28810 179 4XX 0.00000 0.00000 0.00000 0.00128 180 4YY 0.00000 0.00000 0.00000 0.00000 0.00118 181 4ZZ 0.00000 0.00000 0.00000 -0.00011 -0.00005 182 4XY 0.00000 0.00000 0.00000 -0.00000 -0.00000 183 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 184 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 185 15 H 1S 0.00002 -0.00228 -0.00037 0.00000 0.00012 186 2S 0.00004 -0.00729 -0.00158 0.00004 0.00039 187 16 H 1S -0.00000 0.00003 0.00003 -0.00000 -0.00000 188 2S 0.00014 0.00093 0.00105 -0.00000 -0.00001 189 17 H 1S 0.00000 0.00000 0.00007 -0.00000 0.00000 190 2S 0.00043 -0.00001 0.00255 -0.00001 0.00000 191 18 H 1S -0.00000 -0.00257 0.00024 0.00000 0.00010 192 2S 0.00026 -0.00935 0.00152 0.00007 0.00079 181 182 183 184 185 181 4ZZ 0.00296 182 4XY 0.00000 0.00070 183 4XZ -0.00000 0.00000 0.00162 184 4YZ 0.00000 -0.00000 -0.00000 0.00147 185 15 H 1S 0.00000 -0.00000 -0.00000 0.00002 0.21511 186 2S 0.00030 -0.00000 -0.00000 0.00008 0.10327 187 16 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 188 2S 0.00001 -0.00001 -0.00000 -0.00000 -0.00019 189 17 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 190 2S 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 191 18 H 1S -0.00000 -0.00000 -0.00000 0.00002 -0.00000 192 2S -0.00005 -0.00002 -0.00000 -0.00006 -0.00000 186 187 188 189 190 186 2S 0.12919 187 16 H 1S -0.00019 0.21066 188 2S -0.00072 0.10272 0.13230 189 17 H 1S -0.00000 -0.00000 -0.00036 0.21058 190 2S -0.00009 -0.00037 -0.00220 0.10377 0.13883 191 18 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 192 2S -0.00012 -0.00000 -0.00010 -0.00016 -0.00033 191 192 191 18 H 1S 0.21337 192 2S 0.10034 0.12318 Gross orbital populations: 1 1 1 C 1S 1.99312 2 2S 0.69093 3 2PX 0.68487 4 2PY 0.73595 5 2PZ 0.60593 6 3S 0.55283 7 3PX 0.21828 8 3PY 0.26030 9 3PZ 0.14174 10 4XX -0.00378 11 4YY 0.01597 12 4ZZ -0.00141 13 4XY 0.00896 14 4XZ 0.01533 15 4YZ 0.01420 16 2 C 1S 1.99218 17 2S 0.71314 18 2PX 0.60022 19 2PY 0.74870 20 2PZ 0.69810 21 3S 0.54712 22 3PX 0.34697 23 3PY 0.21833 24 3PZ 0.23693 25 4XX -0.01424 26 4YY -0.00163 27 4ZZ 0.00318 28 4XY 0.00763 29 4XZ 0.00525 30 4YZ 0.01077 31 3 C 1S 1.99200 32 2S 0.70801 33 2PX 0.60523 34 2PY 0.76330 35 2PZ 0.69027 36 3S 0.52559 37 3PX 0.34389 38 3PY 0.19869 39 3PZ 0.25293 40 4XX -0.01606 41 4YY 0.01146 42 4ZZ -0.00600 43 4XY 0.00704 44 4XZ 0.00480 45 4YZ 0.00925 46 4 C 1S 1.99308 47 2S 0.69290 48 2PX 0.69224 49 2PY 0.61331 50 2PZ 0.71956 51 3S 0.57711 52 3PX 0.21657 53 3PY 0.17879 54 3PZ 0.26229 55 4XX -0.00048 56 4YY 0.00927 57 4ZZ 0.00077 58 4XY 0.01249 59 4XZ 0.01048 60 4YZ 0.01676 61 5 C 1S 1.99250 62 2S 0.68582 63 2PX 0.71498 64 2PY 0.68884 65 2PZ 0.71091 66 3S 0.58561 67 3PX 0.21759 68 3PY 0.28785 69 3PZ 0.27602 70 4XX 0.00572 71 4YY -0.01208 72 4ZZ 0.00650 73 4XY 0.00955 74 4XZ 0.00979 75 4YZ 0.00836 76 6 C 1S 1.99250 77 2S 0.68487 78 2PX 0.71133 79 2PY 0.68980 80 2PZ 0.71004 81 3S 0.60299 82 3PX 0.24293 83 3PY 0.30346 84 3PZ 0.29630 85 4XX 0.00753 86 4YY -0.01133 87 4ZZ 0.00922 88 4XY 0.00820 89 4XZ 0.00637 90 4YZ 0.00741 91 7 C 1S 1.99236 92 2S 0.72842 93 2PX 0.71155 94 2PY 0.69255 95 2PZ 0.51298 96 3S 0.29212 97 3PX 0.13690 98 3PY -0.03062 99 3PZ 0.25276 100 4XX 0.00225 101 4YY 0.02370 102 4ZZ -0.02856 103 4XY 0.04271 104 4XZ 0.00838 105 4YZ 0.02322 106 8 O 1S 1.99226 107 2S 0.90158 108 2PX 1.03103 109 2PY 0.83873 110 2PZ 1.04530 111 3S 1.03358 112 3PX 0.55409 113 3PY 0.39475 114 3PZ 0.66747 115 4XX -0.00802 116 4YY 0.00910 117 4ZZ -0.01411 118 4XY 0.01281 119 4XZ 0.00558 120 4YZ 0.00324 121 9 C 1S 1.99234 122 2S 0.72781 123 2PX 0.66181 124 2PY 0.71462 125 2PZ 0.54354 126 3S 0.29251 127 3PX 0.15635 128 3PY -0.03292 129 3PZ 0.23038 130 4XX -0.00711 131 4YY 0.02067 132 4ZZ -0.02444 133 4XY 0.04861 134 4XZ 0.00846 135 4YZ 0.02584 136 10 O 1S 1.99242 137 2S 0.91232 138 2PX 1.06758 139 2PY 0.91981 140 2PZ 0.87323 141 3S 1.04186 142 3PX 0.62639 143 3PY 0.44754 144 3PZ 0.54642 145 4XX -0.01363 146 4YY -0.00004 147 4ZZ -0.00924 148 4XY 0.00777 149 4XZ 0.00067 150 4YZ 0.01017 151 11 O 1S 1.99243 152 2S 0.91232 153 2PX 1.09335 154 2PY 0.93334 155 2PZ 0.83390 156 3S 1.04237 157 3PX 0.61483 158 3PY 0.46883 159 3PZ 0.53520 160 4XX -0.01309 161 4YY -0.00143 162 4ZZ -0.00881 163 4XY 0.00782 164 4XZ 0.00167 165 4YZ 0.00955 166 12 H 1S 0.51686 167 2S 0.28121 168 13 H 1S 0.51397 169 2S 0.27370 170 14 O 1S 1.99250 171 2S 0.90248 172 2PX 1.12337 173 2PY 0.80299 174 2PZ 0.96699 175 3S 1.03697 176 3PX 0.67444 177 3PY 0.40335 178 3PZ 0.53628 179 4XX -0.01433 180 4YY 0.00641 181 4ZZ -0.00173 182 4XY 0.00500 183 4XZ 0.00616 184 4YZ 0.00902 185 15 H 1S 0.52495 186 2S 0.31094 187 16 H 1S 0.51919 188 2S 0.32269 189 17 H 1S 0.51879 190 2S 0.32534 191 18 H 1S 0.52207 192 2S 0.30726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.984278 0.332520 -0.053558 -0.050635 -0.076061 0.266277 2 C 0.332520 5.007331 0.667590 -0.055044 -0.026601 -0.036444 3 C -0.053558 0.667590 4.973101 0.365221 -0.031756 -0.039278 4 C -0.050635 -0.055044 0.365221 4.976947 0.296152 -0.066184 5 C -0.076061 -0.026601 -0.031756 0.296152 5.464852 0.301598 6 C 0.266277 -0.036444 -0.039278 -0.066184 0.301598 5.572335 7 C -0.015455 0.004763 0.002156 0.004266 -0.032934 0.251465 8 O 0.002273 -0.000115 -0.000146 0.002794 -0.098102 -0.101597 9 C 0.006494 -0.000489 -0.001877 -0.018119 0.233558 -0.030185 10 O -0.000090 -0.000033 0.000311 -0.001202 -0.072008 -0.001898 11 O -0.000336 0.000041 -0.000022 -0.000082 -0.002131 -0.076999 12 H -0.044165 -0.002895 -0.000387 -0.003355 -0.037801 0.357005 13 H -0.007347 0.000980 0.003461 -0.035710 0.361131 -0.038096 14 O 0.239139 -0.064283 -0.084476 0.227286 -0.060075 -0.064768 15 H 0.005769 0.004415 -0.038688 0.377277 -0.037844 0.005769 16 H 0.005896 -0.038016 0.362756 -0.037727 0.002533 -0.000182 17 H -0.040186 0.353636 -0.038208 0.006358 -0.000045 0.003079 18 H 0.378410 -0.034703 0.004223 0.006883 0.003479 -0.040267 7 8 9 10 11 12 1 C -0.015455 0.002273 0.006494 -0.000090 -0.000336 -0.044165 2 C 0.004763 -0.000115 -0.000489 -0.000033 0.000041 -0.002895 3 C 0.002156 -0.000146 -0.001877 0.000311 -0.000022 -0.000387 4 C 0.004266 0.002794 -0.018119 -0.001202 -0.000082 -0.003355 5 C -0.032934 -0.098102 0.233558 -0.072008 -0.002131 -0.037801 6 C 0.251465 -0.101597 -0.030185 -0.001898 -0.076999 0.357005 7 C 4.420582 0.193889 -0.061735 0.000307 0.622494 -0.034408 8 O 0.193889 8.388643 0.190948 -0.054123 -0.054592 -0.001240 9 C -0.061735 0.190948 4.443525 0.616200 0.000573 0.008183 10 O 0.000307 -0.054123 0.616200 7.933830 -0.000019 0.000696 11 O 0.622494 -0.054592 0.000573 -0.000019 7.930861 0.001137 12 H -0.034408 -0.001240 0.008183 0.000696 0.001137 0.543290 13 H 0.007120 -0.001095 -0.032920 0.001154 0.000590 0.003927 14 O -0.000233 -0.000130 0.004459 -0.000012 -0.000000 0.002781 15 H -0.000089 -0.000022 -0.000170 0.000148 0.000001 0.000044 16 H 0.000014 -0.000000 0.000034 0.000019 0.000000 -0.000347 17 H -0.000077 0.000002 -0.000010 0.000000 0.000002 0.002454 18 H -0.001423 0.000013 -0.000020 0.000001 0.000764 0.003149 13 14 15 16 17 18 1 C -0.007347 0.239139 0.005769 0.005896 -0.040186 0.378410 2 C 0.000980 -0.064283 0.004415 -0.038016 0.353636 -0.034703 3 C 0.003461 -0.084476 -0.038688 0.362756 -0.038208 0.004223 4 C -0.035710 0.227286 0.377277 -0.037727 0.006358 0.006883 5 C 0.361131 -0.060075 -0.037844 0.002533 -0.000045 0.003479 6 C -0.038096 -0.064768 0.005769 -0.000182 0.003079 -0.040267 7 C 0.007120 -0.000233 -0.000089 0.000014 -0.000077 -0.001423 8 O -0.001095 -0.000130 -0.000022 -0.000000 0.000002 0.000013 9 C -0.032920 0.004459 -0.000170 0.000034 -0.000010 -0.000020 10 O 0.001154 -0.000012 0.000148 0.000019 0.000000 0.000001 11 O 0.000590 -0.000000 0.000001 0.000000 0.000002 0.000764 12 H 0.003927 0.002781 0.000044 -0.000347 0.002454 0.003149 13 H 0.526651 0.000043 -0.002235 -0.000096 0.000012 0.000094 14 O 0.000043 8.299269 -0.028009 0.002737 0.003843 -0.027646 15 H -0.002235 -0.028009 0.550837 -0.001100 -0.000092 -0.000123 16 H -0.000096 0.002737 -0.001100 0.548396 -0.002935 -0.000100 17 H 0.000012 0.003843 -0.000092 -0.002935 0.556944 -0.000646 18 H 0.000094 -0.027646 -0.000123 -0.000100 -0.000646 0.537235 Mulliken charges: 1 1 C 0.066778 2 C -0.112653 3 C -0.090422 4 C 0.004874 5 C -0.187945 6 C -0.261633 7 C 0.639299 8 O -0.467400 9 C 0.641553 10 O -0.423283 11 O -0.422281 12 H 0.201931 13 H 0.212337 14 O -0.449925 15 H 0.164110 16 H 0.158117 17 H 0.155868 18 H 0.170676 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.237454 2 C 0.043215 3 C 0.067695 4 C 0.168984 5 C 0.024392 6 C -0.059702 7 C 0.639299 8 O -0.467400 9 C 0.641553 10 O -0.423283 11 O -0.422281 14 O -0.449925 Electronic spatial extent (au): = 1598.5443 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3868 Y= 0.2209 Z= -0.9770 Tot= 3.5318 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.2948 YY= -74.2988 ZZ= -63.1340 XY= 0.5790 XZ= -4.9279 YZ= 4.5306 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7189 YY= -3.7229 ZZ= 7.4419 XY= 0.5790 XZ= -4.9279 YZ= 4.5306 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0767 YYY= -7.1711 ZZZ= -0.0529 XYY= 28.0133 XXY= 7.1453 XXZ= -7.0796 XZZ= -6.0051 YZZ= 2.0027 YYZ= 2.4387 XYZ= 0.6286 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1165.3629 YYYY= -699.1946 ZZZZ= -219.9977 XXXY= -3.4179 XXXZ= -18.4468 YYYX= -3.5610 YYYZ= 2.8338 ZZZX= -2.7629 ZZZY= 5.9968 XXYY= -311.2827 XXZZ= -210.2975 YYZZ= -137.4981 XXYZ= 12.2294 YYXZ= -2.4984 ZZXY= 4.0943 N-N= 7.171931420845D+02 E-N=-2.857263924650D+03 KE= 6.040440468831D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.232796 29.022956 2 O -19.173827 29.026027 3 O -19.171540 29.026050 4 O -19.171536 29.026840 5 O -10.352447 15.888719 6 O -10.350964 15.888875 7 O -10.276251 15.894130 8 O -10.275923 15.893496 9 O -10.242864 15.884811 10 O -10.240175 15.885077 11 O -10.217737 15.879928 12 O -10.214948 15.882991 13 O -1.153970 2.402131 14 O -1.088517 2.204347 15 O -1.074908 2.694394 16 O -1.046157 2.823873 17 O -0.860359 1.803167 18 O -0.808917 1.672768 19 O -0.776966 1.630415 20 O -0.708971 2.054745 21 O -0.650404 1.746333 22 O -0.636356 1.689675 23 O -0.578505 1.460791 24 O -0.571285 1.216548 25 O -0.555008 1.285982 26 O -0.527325 1.459499 27 O -0.494860 1.762934 28 O -0.491338 2.260475 29 O -0.469306 1.577806 30 O -0.458594 2.231084 31 O -0.441505 1.923001 32 O -0.422637 2.001789 33 O -0.419501 1.563387 34 O -0.413220 1.645943 35 O -0.409709 1.633455 36 O -0.388312 1.816252 37 O -0.371122 1.490907 38 O -0.364374 1.969355 39 O -0.342305 2.387743 40 O -0.298316 2.215318 41 O -0.295226 2.186199 42 O -0.286103 2.239591 43 O -0.263344 1.772218 44 V -0.042244 2.107143 45 V -0.022145 1.416809 46 V 0.000316 2.267129 47 V 0.054196 1.364662 48 V 0.081599 1.432788 49 V 0.095114 1.348987 50 V 0.104325 1.711632 51 V 0.123202 1.504496 52 V 0.126665 1.783805 53 V 0.135885 1.306381 54 V 0.140183 1.268055 55 V 0.159308 1.926893 56 V 0.190614 2.118136 57 V 0.205486 2.171163 58 V 0.213259 2.223359 59 V 0.220465 2.070500 60 V 0.273304 1.941924 61 V 0.283777 1.898181 62 V 0.309747 1.983663 63 V 0.315614 2.272589 64 V 0.341187 2.149214 65 V 0.366213 1.817592 66 V 0.396477 2.337430 67 V 0.475054 1.924174 68 V 0.486391 2.230481 69 V 0.512162 2.146153 70 V 0.525824 2.250700 71 V 0.527152 2.367363 72 V 0.535289 2.332698 73 V 0.539903 2.245669 74 V 0.584077 2.377210 75 V 0.588204 2.337000 76 V 0.595606 2.834360 77 V 0.613204 2.384230 78 V 0.623827 2.375450 79 V 0.639162 2.682222 80 V 0.646579 2.589023 81 V 0.670356 2.810461 82 V 0.672912 2.476237 83 V 0.686626 2.505526 84 V 0.701972 2.416168 85 V 0.752322 2.438857 86 V 0.769263 2.546820 87 V 0.770906 2.505377 88 V 0.778326 2.616616 89 V 0.797695 2.601845 90 V 0.815516 2.744657 91 V 0.825746 2.622884 92 V 0.839771 2.611690 93 V 0.847815 2.460362 94 V 0.852429 2.680849 95 V 0.866981 2.419135 96 V 0.882382 2.410314 97 V 0.914618 2.772131 98 V 0.920540 2.922479 99 V 0.934023 2.809819 100 V 0.955147 2.909213 101 V 1.006607 2.540413 102 V 1.025795 3.122782 103 V 1.043205 2.693930 104 V 1.059269 2.699432 105 V 1.071167 2.906887 106 V 1.083965 2.783849 107 V 1.125012 2.842113 108 V 1.132220 2.812270 109 V 1.158511 2.969389 110 V 1.236460 2.692005 111 V 1.239107 2.550492 112 V 1.277689 2.651925 113 V 1.298670 2.595280 114 V 1.350000 2.676954 115 V 1.415466 2.831781 116 V 1.469014 2.712635 117 V 1.477265 2.904974 118 V 1.483847 2.834670 119 V 1.492956 2.920793 120 V 1.522113 2.831904 121 V 1.558751 3.253541 122 V 1.583099 2.907278 123 V 1.607965 2.882387 124 V 1.622038 2.957010 125 V 1.654216 3.155751 126 V 1.688757 3.007530 127 V 1.709158 3.021276 128 V 1.721536 3.055454 129 V 1.756272 3.171927 130 V 1.768404 3.106403 131 V 1.776219 3.037641 132 V 1.791999 3.177276 133 V 1.805349 3.155591 134 V 1.819919 3.150885 135 V 1.837156 3.161157 136 V 1.842169 3.259729 137 V 1.877948 3.245349 138 V 1.903161 3.357176 139 V 1.920357 3.293171 140 V 1.934200 3.467006 141 V 1.943695 3.403507 142 V 1.971755 3.521442 143 V 2.005835 3.487832 144 V 2.031934 3.535232 145 V 2.041567 3.580405 146 V 2.094866 3.617291 147 V 2.112093 3.540774 148 V 2.130828 3.601391 149 V 2.156767 3.681476 150 V 2.197678 3.923615 151 V 2.209783 3.603227 152 V 2.229539 3.702073 153 V 2.291773 3.839932 154 V 2.332164 3.821811 155 V 2.374144 3.969127 156 V 2.394017 3.930644 157 V 2.418367 3.830030 158 V 2.423944 3.862950 159 V 2.478582 4.259541 160 V 2.493315 4.026676 161 V 2.510801 4.054246 162 V 2.530617 4.110080 163 V 2.536831 4.160474 164 V 2.580140 3.988442 165 V 2.596051 4.234757 166 V 2.637904 4.283510 167 V 2.661207 4.341208 168 V 2.678467 4.742272 169 V 2.703422 4.359934 170 V 2.745366 4.295599 171 V 2.783119 4.667115 172 V 2.795391 4.557000 173 V 2.856747 4.434140 174 V 2.879203 4.897874 175 V 2.920116 4.829140 176 V 2.961022 4.929326 177 V 2.999032 4.872359 178 V 3.015874 4.813964 179 V 3.145993 5.260622 180 V 3.176613 4.953006 181 V 3.949067 10.393888 182 V 4.008250 10.602965 183 V 4.154575 10.588841 184 V 4.184289 10.494144 185 V 4.245472 10.489076 186 V 4.328618 10.731981 187 V 4.455860 10.681189 188 V 4.513939 11.060635 189 V 4.531645 10.728912 190 V 4.653634 11.654365 191 V 4.734124 11.964651 192 V 4.826451 11.210962 Total kinetic energy from orbitals= 6.040440468831D+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: C8H6O4 Storage needed: 111774 in NPA, 148371 in NBO ( 104855800 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99904 -10.14842 2 C 1 S Val( 2S) 0.97066 -0.25065 3 C 1 S Ryd( 3S) 0.00142 1.67604 4 C 1 S Ryd( 4S) 0.00006 4.27566 5 C 1 px Val( 2p) 0.98618 -0.11091 6 C 1 px Ryd( 3p) 0.00429 0.60276 7 C 1 py Val( 2p) 1.16424 -0.12007 8 C 1 py Ryd( 3p) 0.00904 1.13077 9 C 1 pz Val( 2p) 0.79693 -0.10200 10 C 1 pz Ryd( 3p) 0.00825 0.63744 11 C 1 dxy Ryd( 3d) 0.00093 2.10466 12 C 1 dxz Ryd( 3d) 0.00158 2.09539 13 C 1 dyz Ryd( 3d) 0.00160 2.15924 14 C 1 dx2y2 Ryd( 3d) 0.00155 2.19688 15 C 1 dz2 Ryd( 3d) 0.00180 2.10969 16 C 2 S Cor( 1S) 1.99896 -10.07367 17 C 2 S Val( 2S) 1.00006 -0.22559 18 C 2 S Ryd( 3S) 0.00155 1.07425 19 C 2 S Ryd( 4S) 0.00005 4.27744 20 C 2 px Val( 2p) 0.99877 -0.11655 21 C 2 px Ryd( 3p) 0.00324 0.69325 22 C 2 py Val( 2p) 1.07851 -0.08510 23 C 2 py Ryd( 3p) 0.00474 0.62199 24 C 2 pz Val( 2p) 1.13296 -0.09749 25 C 2 pz Ryd( 3p) 0.00346 0.90634 26 C 2 dxy Ryd( 3d) 0.00086 2.02069 27 C 2 dxz Ryd( 3d) 0.00059 2.19015 28 C 2 dyz Ryd( 3d) 0.00074 2.20917 29 C 2 dx2y2 Ryd( 3d) 0.00044 2.21901 30 C 2 dz2 Ryd( 3d) 0.00064 2.08598 31 C 3 S Cor( 1S) 1.99894 -10.06981 32 C 3 S Val( 2S) 0.99115 -0.21675 33 C 3 S Ryd( 3S) 0.00117 1.04343 34 C 3 S Ryd( 4S) 0.00005 4.24805 35 C 3 px Val( 2p) 1.01966 -0.11700 36 C 3 px Ryd( 3p) 0.00321 0.70224 37 C 3 py Val( 2p) 1.17103 -0.08486 38 C 3 py Ryd( 3p) 0.00367 0.84130 39 C 3 pz Val( 2p) 1.05249 -0.08952 40 C 3 pz Ryd( 3p) 0.00371 0.72431 41 C 3 dxy Ryd( 3d) 0.00080 2.02370 42 C 3 dxz Ryd( 3d) 0.00052 2.16329 43 C 3 dyz Ryd( 3d) 0.00074 2.19509 44 C 3 dx2y2 Ryd( 3d) 0.00056 2.24912 45 C 3 dz2 Ryd( 3d) 0.00045 2.09751 46 C 4 S Cor( 1S) 1.99909 -10.14615 47 C 4 S Val( 2S) 0.97278 -0.24897 48 C 4 S Ryd( 3S) 0.00114 1.61813 49 C 4 S Ryd( 4S) 0.00006 4.31195 50 C 4 px Val( 2p) 0.99897 -0.10807 51 C 4 px Ryd( 3p) 0.00350 0.62535 52 C 4 py Val( 2p) 0.86221 -0.10295 53 C 4 py Ryd( 3p) 0.00739 0.88504 54 C 4 pz Val( 2p) 1.09046 -0.12092 55 C 4 pz Ryd( 3p) 0.00853 0.83594 56 C 4 dxy Ryd( 3d) 0.00145 2.04570 57 C 4 dxz Ryd( 3d) 0.00094 2.12886 58 C 4 dyz Ryd( 3d) 0.00187 2.17168 59 C 4 dx2y2 Ryd( 3d) 0.00197 2.23636 60 C 4 dz2 Ryd( 3d) 0.00120 2.15867 61 C 5 S Cor( 1S) 1.99901 -10.10001 62 C 5 S Val( 2S) 1.00112 -0.27973 63 C 5 S Ryd( 3S) 0.00193 1.50037 64 C 5 S Ryd( 4S) 0.00004 4.34873 65 C 5 px Val( 2p) 1.11554 -0.14332 66 C 5 px Ryd( 3p) 0.00259 0.90646 67 C 5 py Val( 2p) 1.05817 -0.14875 68 C 5 py Ryd( 3p) 0.00474 0.75530 69 C 5 pz Val( 2p) 1.19394 -0.14958 70 C 5 pz Ryd( 3p) 0.00356 0.86292 71 C 5 dxy Ryd( 3d) 0.00099 2.20841 72 C 5 dxz Ryd( 3d) 0.00101 2.09885 73 C 5 dyz Ryd( 3d) 0.00083 2.17624 74 C 5 dx2y2 Ryd( 3d) 0.00068 2.25615 75 C 5 dz2 Ryd( 3d) 0.00085 2.11697 76 C 6 S Cor( 1S) 1.99903 -10.09850 77 C 6 S Val( 2S) 1.00734 -0.28054 78 C 6 S Ryd( 3S) 0.00167 1.53400 79 C 6 S Ryd( 4S) 0.00005 4.31229 80 C 6 px Val( 2p) 1.10897 -0.14670 81 C 6 px Ryd( 3p) 0.00310 0.91711 82 C 6 py Val( 2p) 1.06149 -0.14972 83 C 6 py Ryd( 3p) 0.00455 0.77025 84 C 6 pz Val( 2p) 1.19885 -0.14777 85 C 6 pz Ryd( 3p) 0.00191 0.82843 86 C 6 dxy Ryd( 3d) 0.00077 2.21470 87 C 6 dxz Ryd( 3d) 0.00077 2.02788 88 C 6 dyz Ryd( 3d) 0.00076 2.15724 89 C 6 dx2y2 Ryd( 3d) 0.00094 2.30815 90 C 6 dz2 Ryd( 3d) 0.00111 2.17648 91 C 7 S Cor( 1S) 1.99924 -10.23472 92 C 7 S Val( 2S) 0.77691 -0.19367 93 C 7 S Ryd( 3S) 0.00714 1.35118 94 C 7 S Ryd( 4S) 0.00052 3.56955 95 C 7 px Val( 2p) 0.86709 -0.07270 96 C 7 px Ryd( 3p) 0.01097 0.66256 97 C 7 py Val( 2p) 0.69930 -0.00944 98 C 7 py Ryd( 3p) 0.01679 0.75837 99 C 7 pz Val( 2p) 0.77155 -0.15451 100 C 7 pz Ryd( 3p) 0.00358 0.58174 101 C 7 dxy Ryd( 3d) 0.00264 2.60860 102 C 7 dxz Ryd( 3d) 0.00082 2.05594 103 C 7 dyz Ryd( 3d) 0.00198 2.31690 104 C 7 dx2y2 Ryd( 3d) 0.00240 2.65161 105 C 7 dz2 Ryd( 3d) 0.00044 2.44390 106 O 8 S Cor( 1S) 1.99969 -19.02111 107 O 8 S Val( 2S) 1.64360 -0.93400 108 O 8 S Ryd( 3S) 0.00127 2.10611 109 O 8 S Ryd( 4S) 0.00004 3.92701 110 O 8 px Val( 2p) 1.74658 -0.37837 111 O 8 px Ryd( 3p) 0.00148 1.17876 112 O 8 py Val( 2p) 1.40010 -0.35305 113 O 8 py Ryd( 3p) 0.00040 1.45848 114 O 8 pz Val( 2p) 1.74407 -0.35589 115 O 8 pz Ryd( 3p) 0.00093 1.05648 116 O 8 dxy Ryd( 3d) 0.00482 2.27140 117 O 8 dxz Ryd( 3d) 0.00389 1.81923 118 O 8 dyz Ryd( 3d) 0.00027 1.81190 119 O 8 dx2y2 Ryd( 3d) 0.00260 1.98365 120 O 8 dz2 Ryd( 3d) 0.00234 2.00832 121 C 9 S Cor( 1S) 1.99923 -10.23577 122 C 9 S Val( 2S) 0.77572 -0.19339 123 C 9 S Ryd( 3S) 0.00720 1.33985 124 C 9 S Ryd( 4S) 0.00059 3.53779 125 C 9 px Val( 2p) 0.83179 -0.08612 126 C 9 px Ryd( 3p) 0.00857 0.64759 127 C 9 py Val( 2p) 0.72001 -0.00880 128 C 9 py Ryd( 3p) 0.01775 0.76001 129 C 9 pz Val( 2p) 0.78863 -0.14412 130 C 9 pz Ryd( 3p) 0.00450 0.58875 131 C 9 dxy Ryd( 3d) 0.00312 2.62385 132 C 9 dxz Ryd( 3d) 0.00083 2.16661 133 C 9 dyz Ryd( 3d) 0.00203 2.37547 134 C 9 dx2y2 Ryd( 3d) 0.00167 2.57595 135 C 9 dz2 Ryd( 3d) 0.00064 2.34848 136 O 10 S Cor( 1S) 1.99978 -18.90417 137 O 10 S Val( 2S) 1.69939 -0.91884 138 O 10 S Ryd( 3S) 0.00097 2.10726 139 O 10 S Ryd( 4S) 0.00007 3.54463 140 O 10 px Val( 2p) 1.75382 -0.27818 141 O 10 px Ryd( 3p) 0.00148 1.13274 142 O 10 py Val( 2p) 1.58830 -0.33089 143 O 10 py Ryd( 3p) 0.00040 1.28030 144 O 10 pz Val( 2p) 1.46254 -0.27237 145 O 10 pz Ryd( 3p) 0.00058 1.07880 146 O 10 dxy Ryd( 3d) 0.00465 2.00795 147 O 10 dxz Ryd( 3d) 0.00039 1.80870 148 O 10 dyz Ryd( 3d) 0.00460 1.98405 149 O 10 dx2y2 Ryd( 3d) 0.00450 2.29154 150 O 10 dz2 Ryd( 3d) 0.00175 1.94634 151 O 11 S Cor( 1S) 1.99978 -18.90128 152 O 11 S Val( 2S) 1.69895 -0.91717 153 O 11 S Ryd( 3S) 0.00098 2.08914 154 O 11 S Ryd( 4S) 0.00007 3.54866 155 O 11 px Val( 2p) 1.79440 -0.28349 156 O 11 px Ryd( 3p) 0.00138 1.16858 157 O 11 py Val( 2p) 1.60779 -0.32473 158 O 11 py Ryd( 3p) 0.00055 1.26164 159 O 11 pz Val( 2p) 1.40354 -0.26710 160 O 11 pz Ryd( 3p) 0.00051 1.06472 161 O 11 dxy Ryd( 3d) 0.00470 2.15228 162 O 11 dxz Ryd( 3d) 0.00081 1.81017 163 O 11 dyz Ryd( 3d) 0.00410 1.92226 164 O 11 dx2y2 Ryd( 3d) 0.00470 2.19482 165 O 11 dz2 Ryd( 3d) 0.00154 1.97033 166 H 12 S Val( 1S) 0.71145 0.03888 167 H 12 S Ryd( 2S) 0.00157 0.68365 168 H 13 S Val( 1S) 0.69797 0.04727 169 H 13 S Ryd( 2S) 0.00196 0.65471 170 O 14 S Cor( 1S) 1.99984 -18.94819 171 O 14 S Val( 2S) 1.65300 -0.89646 172 O 14 S Ryd( 3S) 0.00098 1.74550 173 O 14 S Ryd( 4S) 0.00007 3.78763 174 O 14 px Val( 2p) 1.87261 -0.30796 175 O 14 px Ryd( 3p) 0.00236 1.15080 176 O 14 py Val( 2p) 1.35832 -0.28373 177 O 14 py Ryd( 3p) 0.00115 1.31960 178 O 14 pz Val( 2p) 1.66282 -0.31825 179 O 14 pz Ryd( 3p) 0.00186 1.13944 180 O 14 dxy Ryd( 3d) 0.00066 2.09935 181 O 14 dxz Ryd( 3d) 0.00183 2.17806 182 O 14 dyz Ryd( 3d) 0.00135 2.32764 183 O 14 dx2y2 Ryd( 3d) 0.00084 2.28263 184 O 14 dz2 Ryd( 3d) 0.00181 2.28216 185 H 15 S Val( 1S) 0.73168 0.06990 186 H 15 S Ryd( 2S) 0.00101 0.56380 187 H 16 S Val( 1S) 0.74560 0.06884 188 H 16 S Ryd( 2S) 0.00055 0.53567 189 H 17 S Val( 1S) 0.74650 0.06414 190 H 17 S Ryd( 2S) 0.00062 0.53016 191 H 18 S Val( 1S) 0.72862 0.07192 192 H 18 S Ryd( 2S) 0.00100 0.55784 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.05244 1.99904 3.91800 0.03052 5.94756 C 2 -0.22556 1.99896 4.21030 0.01631 6.22556 C 3 -0.24816 1.99894 4.23433 0.01489 6.24816 C 4 0.04843 1.99909 3.92442 0.02806 5.95157 C 5 -0.38500 1.99901 4.36877 0.01722 6.38500 C 6 -0.39133 1.99903 4.37665 0.01564 6.39133 C 7 0.83861 1.99924 3.11485 0.04730 5.16139 O 8 -0.55209 1.99969 6.53435 0.01805 8.55209 C 9 0.83772 1.99923 3.11616 0.04689 5.16228 O 10 -0.52322 1.99978 6.50406 0.01938 8.52322 O 11 -0.52379 1.99978 6.50467 0.01934 8.52379 H 12 0.28697 0.00000 0.71145 0.00157 0.71303 H 13 0.30007 0.00000 0.69797 0.00196 0.69993 O 14 -0.55950 1.99984 6.54675 0.01291 8.55950 H 15 0.26731 0.00000 0.73168 0.00101 0.73269 H 16 0.25386 0.00000 0.74560 0.00055 0.74614 H 17 0.25288 0.00000 0.74650 0.00062 0.74712 H 18 0.27038 0.00000 0.72862 0.00100 0.72962 ======================================================================= * Total * -0.00000 23.99166 61.71514 0.29320 86.00000 Natural Population -------------------------------------------------------- Core 23.99166 ( 99.9652% of 24) Valence 61.71514 ( 99.5405% of 62) Natural Minimal Basis 85.70680 ( 99.6591% of 86) Natural Rydberg Basis 0.29320 ( 0.3409% of 86) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.97)2p( 2.95)3p( 0.02)3d( 0.01) C 2 [core]2S( 1.00)2p( 3.21)3p( 0.01) C 3 [core]2S( 0.99)2p( 3.24)3p( 0.01) C 4 [core]2S( 0.97)2p( 2.95)3p( 0.02)3d( 0.01) C 5 [core]2S( 1.00)2p( 3.37)3p( 0.01) C 6 [core]2S( 1.01)2p( 3.37)3p( 0.01) C 7 [core]2S( 0.78)2p( 2.34)3S( 0.01)3p( 0.03)3d( 0.01) O 8 [core]2S( 1.64)2p( 4.89)3d( 0.01) C 9 [core]2S( 0.78)2p( 2.34)3S( 0.01)3p( 0.03)3d( 0.01) O 10 [core]2S( 1.70)2p( 4.80)3d( 0.02) O 11 [core]2S( 1.70)2p( 4.81)3d( 0.02) H 12 1S( 0.71) H 13 1S( 0.70) O 14 [core]2S( 1.65)2p( 4.89)3p( 0.01)3d( 0.01) H 15 1S( 0.73) H 16 1S( 0.75) H 17 1S( 0.75) H 18 1S( 0.73) 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 84.06224 1.93776 12 25 0 6 7 4 0.13 2(2) 1.90 84.06224 1.93776 12 25 0 6 7 4 0.13 3(1) 1.80 84.19168 1.80832 12 23 0 8 1 4 0.85 4(2) 1.80 84.18848 1.81152 12 23 0 8 1 4 0.85 5(3) 1.80 84.65140 1.34860 12 23 0 8 1 4 0.13 6(4) 1.80 84.19168 1.80832 12 23 0 8 1 4 0.85 7(5) 1.80 84.18848 1.81152 12 23 0 8 1 4 0.85 8(6) 1.80 84.65140 1.34860 12 23 0 8 1 4 0.13 9(1) 1.70 84.65809 1.34191 12 23 0 8 0 4 0.13 10(2) 1.70 84.65809 1.34191 12 23 0 8 0 4 0.13 11(1) 1.60 84.65809 1.34191 12 23 0 8 0 4 0.13 12(2) 1.60 84.65809 1.34191 12 23 0 8 0 4 0.13 13(1) 1.50 84.65809 1.34191 12 23 0 8 0 4 0.13 14(2) 1.50 84.65809 1.34191 12 23 0 8 0 4 0.13 15(1) 1.70 84.65809 1.34191 12 23 0 8 0 4 0.13 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 -------------------------------------------------------- Core 23.99169 ( 99.965% of 24) Valence Lewis 60.66639 ( 97.849% of 62) ================== ============================ Total Lewis 84.65809 ( 98.440% of 86) ----------------------------------------------------- Valence non-Lewis 1.17030 ( 1.361% of 86) Rydberg non-Lewis 0.17161 ( 0.200% of 86) ================== ============================ Total non-Lewis 1.34191 ( 1.560% of 86) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97458) BD ( 1) C 1 - C 2 ( 50.55%) 0.7110* C 1 s( 25.48%)p 2.92( 74.46%)d 0.00( 0.07%) 0.0000 0.5046 0.0140 0.0008 0.5188 0.0278 0.3447 -0.0468 -0.5946 -0.0097 0.0113 -0.0155 -0.0169 -0.0007 0.0031 ( 49.45%) 0.7032* C 2 s( 29.82%)p 2.35( 70.12%)d 0.00( 0.06%) -0.0000 0.5460 0.0108 0.0007 -0.4260 0.0186 -0.5320 -0.0371 0.4844 -0.0215 0.0109 -0.0178 -0.0105 0.0008 0.0023 2. (1.97158) BD ( 1) C 1 - C 6 ( 47.61%) 0.6900* C 1 s( 26.37%)p 2.79( 73.56%)d 0.00( 0.06%) 0.0001 0.5135 0.0054 0.0016 -0.8168 -0.0186 0.2012 -0.0533 -0.1571 -0.0057 -0.0145 0.0082 -0.0043 0.0143 -0.0110 ( 52.39%) 0.7238* C 6 s( 29.19%)p 2.42( 70.77%)d 0.00( 0.04%) 0.0000 0.5401 -0.0140 0.0014 0.6751 -0.0206 -0.4686 -0.0224 0.1770 -0.0092 -0.0098 0.0099 -0.0029 0.0116 -0.0057 3. (1.98331) BD ( 1) C 1 - O 14 ( 33.47%) 0.5785* C 1 s( 19.30%)p 4.17( 80.44%)d 0.01( 0.26%) -0.0003 0.4392 -0.0108 -0.0010 0.2185 0.0298 0.3736 -0.0404 0.7819 0.0565 0.0120 0.0186 0.0379 -0.0090 0.0248 ( 66.53%) 0.8157* O 14 s( 25.79%)p 2.87( 74.11%)d 0.00( 0.10%) -0.0001 0.5078 -0.0072 -0.0016 -0.2334 0.0051 -0.5006 -0.0205 -0.6599 0.0055 0.0039 0.0200 0.0107 0.0007 0.0222 4. (1.98504) BD ( 1) C 1 - H 18 ( 64.00%) 0.8000* C 1 s( 28.51%)p 2.51( 71.44%)d 0.00( 0.05%) 0.0002 -0.5338 0.0108 0.0012 -0.1151 -0.0005 0.8340 -0.0294 -0.0671 -0.0150 0.0060 0.0004 0.0035 0.0185 0.0122 ( 36.00%) 0.6000* H 18 s(100.00%) -1.0000 -0.0041 5. (1.98085) BD ( 1) C 2 - C 3 ( 49.95%) 0.7067* C 2 s( 35.49%)p 1.82( 64.46%)d 0.00( 0.05%) -0.0000 0.5956 -0.0115 0.0029 -0.0851 0.0326 0.7875 0.0346 0.1195 -0.0257 -0.0075 -0.0040 0.0099 -0.0155 -0.0069 ( 50.05%) 0.7075* C 3 s( 35.93%)p 1.78( 64.02%)d 0.00( 0.04%) -0.0000 0.5993 -0.0110 0.0027 -0.0296 0.0312 -0.6997 -0.0089 -0.3835 -0.0409 0.0045 0.0004 0.0103 -0.0162 -0.0068 6. (1.94867) BD ( 2) C 2 - C 3 ( 49.28%) 0.7020* C 2 s( 1.13%)p87.45( 98.79%)d 0.07( 0.08%) 0.0000 0.1057 -0.0114 0.0001 0.8332 -0.0158 -0.0715 0.0127 0.5366 -0.0079 0.0227 0.0070 0.0131 -0.0017 0.0097 ( 50.72%) 0.7121* C 3 s( 0.62%)p99.99( 99.30%)d 0.13( 0.08%) -0.0001 0.0786 -0.0070 -0.0001 0.8489 -0.0154 -0.2261 -0.0035 0.4700 -0.0109 -0.0224 -0.0063 -0.0125 -0.0079 -0.0057 7. (1.98581) BD ( 1) C 2 - H 17 ( 62.90%) 0.7931* C 2 s( 33.42%)p 1.99( 66.54%)d 0.00( 0.05%) 0.0002 -0.5781 -0.0005 0.0027 -0.3389 0.0001 0.2974 -0.0038 0.6797 -0.0100 0.0046 0.0113 -0.0115 -0.0002 -0.0132 ( 37.10%) 0.6091* H 17 s(100.00%) -1.0000 -0.0022 8. (1.97954) BD ( 1) C 3 - C 4 ( 48.99%) 0.6999* C 3 s( 29.96%)p 2.34( 69.99%)d 0.00( 0.05%) -0.0001 0.5473 0.0067 0.0005 -0.4212 0.0118 0.0938 0.0427 0.7153 0.0064 0.0026 -0.0190 -0.0018 0.0034 0.0123 ( 51.01%) 0.7142* C 4 s( 28.15%)p 2.55( 71.79%)d 0.00( 0.06%) 0.0001 0.5305 0.0087 0.0016 0.3996 0.0261 0.1071 0.0437 -0.7375 0.0153 0.0009 -0.0166 0.0013 0.0053 0.0167 9. (1.98555) BD ( 1) C 3 - H 16 ( 62.92%) 0.7932* C 3 s( 33.36%)p 2.00( 66.59%)d 0.00( 0.04%) -0.0002 0.5776 0.0024 -0.0024 0.3150 -0.0052 0.6696 -0.0092 -0.3438 0.0034 0.0109 -0.0060 -0.0129 -0.0099 -0.0049 ( 37.08%) 0.6089* H 16 s(100.00%) 1.0000 0.0020 10. (1.97144) BD ( 1) C 4 - C 5 ( 47.94%) 0.6924* C 4 s( 26.99%)p 2.70( 72.95%)d 0.00( 0.06%) -0.0002 -0.5195 -0.0011 -0.0020 0.8476 0.0126 0.0241 -0.0391 0.0867 -0.0348 -0.0077 -0.0055 -0.0019 -0.0197 0.0105 ( 52.06%) 0.7215* C 5 s( 29.18%)p 2.43( 70.78%)d 0.00( 0.04%) -0.0001 -0.5399 0.0170 -0.0012 -0.7623 0.0117 -0.3536 -0.0186 -0.0302 -0.0156 -0.0054 0.0016 -0.0004 -0.0160 0.0086 11. (1.97571) BD ( 1) C 4 - O 14 ( 33.13%) 0.5756* C 4 s( 17.34%)p 4.75( 82.38%)d 0.02( 0.28%) 0.0004 -0.4164 0.0040 0.0024 -0.2466 -0.0366 0.8112 0.0069 -0.3165 -0.0583 0.0169 -0.0034 0.0227 0.0381 0.0220 ( 66.87%) 0.8177* O 14 s( 24.96%)p 3.00( 74.93%)d 0.00( 0.11%) 0.0001 -0.4996 0.0037 0.0025 0.1886 -0.0095 -0.8260 -0.0110 0.1757 -0.0189 0.0154 -0.0124 0.0219 0.0141 0.0013 12. (1.98181) BD ( 1) C 4 - H 15 ( 63.76%) 0.7985* C 4 s( 27.23%)p 2.67( 72.71%)d 0.00( 0.06%) -0.0002 0.5218 -0.0075 -0.0017 0.2416 0.0002 0.5687 -0.0245 0.5868 -0.0177 0.0082 0.0081 0.0194 -0.0058 0.0067 ( 36.24%) 0.6020* H 15 s(100.00%) 1.0000 0.0039 13. (1.91858) BD ( 1) C 5 - C 6 ( 49.77%) 0.7055* C 5 s( 21.61%)p 3.63( 78.33%)d 0.00( 0.06%) -0.0000 0.4648 0.0071 0.0011 0.0241 0.0042 -0.7156 -0.0092 -0.5201 -0.0047 0.0015 0.0040 0.0223 -0.0087 0.0060 ( 50.23%) 0.7087* C 6 s( 21.64%)p 3.62( 78.30%)d 0.00( 0.06%) 0.0000 0.4651 0.0091 0.0012 -0.0021 -0.0013 0.7238 0.0091 0.5088 0.0099 -0.0049 -0.0050 0.0217 -0.0093 0.0031 14. (1.97999) BD ( 1) C 5 - C 9 ( 53.32%) 0.7302* C 5 s( 25.82%)p 2.87( 74.11%)d 0.00( 0.07%) -0.0001 0.5080 -0.0097 0.0007 -0.5969 0.0129 0.5356 0.0222 -0.3116 0.0147 -0.0156 0.0145 -0.0078 0.0115 -0.0030 ( 46.68%) 0.6832* C 9 s( 38.56%)p 1.59( 61.37%)d 0.00( 0.07%) 0.0002 0.6200 0.0352 0.0027 0.6695 0.0016 -0.2378 0.0330 0.3282 0.0098 -0.0184 0.0107 -0.0066 0.0129 -0.0015 15. (1.94792) BD ( 1) C 5 - H 13 ( 64.78%) 0.8049* C 5 s( 23.35%)p 3.28( 76.59%)d 0.00( 0.06%) -0.0004 0.4830 0.0159 -0.0017 -0.2471 0.0125 -0.2720 0.0161 0.7940 0.0017 0.0042 -0.0155 -0.0100 0.0016 0.0158 ( 35.22%) 0.5934* H 13 s(100.00%) 1.0000 0.0042 16. (1.97874) BD ( 1) C 6 - C 7 ( 53.36%) 0.7305* C 6 s( 25.39%)p 2.94( 74.55%)d 0.00( 0.07%) -0.0001 0.5037 -0.0118 0.0006 -0.7369 0.0151 -0.4256 -0.0213 0.1434 -0.0106 0.0110 -0.0091 -0.0018 0.0199 -0.0082 ( 46.64%) 0.6829* C 7 s( 38.48%)p 1.60( 61.46%)d 0.00( 0.06%) 0.0002 0.6194 0.0337 0.0027 0.7622 0.0005 0.1130 -0.0356 -0.1393 -0.0096 0.0130 -0.0052 -0.0008 0.0205 -0.0052 17. (1.95307) BD ( 1) C 6 - H 12 ( 64.20%) 0.8012* C 6 s( 23.75%)p 3.21( 76.19%)d 0.00( 0.06%) 0.0003 -0.4871 -0.0147 0.0018 -0.0154 -0.0043 -0.2706 0.0194 0.8295 0.0029 0.0013 -0.0062 0.0120 0.0025 -0.0211 ( 35.80%) 0.5984* H 12 s(100.00%) -1.0000 -0.0041 18. (1.98509) BD ( 1) C 7 - O 8 ( 30.42%) 0.5515* C 7 s( 26.52%)p 2.76( 73.28%)d 0.01( 0.19%) 0.0002 -0.5150 -0.0025 0.0062 0.5170 0.0533 -0.6802 -0.0015 -0.0067 0.0018 0.0368 -0.0024 0.0002 0.0177 0.0160 ( 69.58%) 0.8342* O 8 s( 30.26%)p 2.30( 69.53%)d 0.01( 0.21%) 0.0002 -0.5501 -0.0018 0.0016 -0.3883 0.0126 0.7377 0.0044 -0.0127 0.0031 0.0386 -0.0050 0.0031 -0.0002 0.0247 19. (1.99681) BD ( 1) C 7 - O 11 ( 34.35%) 0.5861* C 7 s( 34.90%)p 1.86( 65.00%)d 0.00( 0.10%) -0.0002 0.5885 -0.0514 -0.0027 -0.3468 -0.0291 -0.7119 -0.0471 0.1402 0.0131 0.0241 -0.0026 -0.0082 -0.0173 -0.0073 ( 65.65%) 0.8102* O 11 s( 41.85%)p 1.38( 57.77%)d 0.01( 0.37%) 0.0000 0.6468 -0.0143 -0.0013 0.2444 -0.0002 0.7112 -0.0082 -0.1101 0.0020 0.0347 -0.0045 -0.0145 -0.0404 -0.0259 20. (1.99077) BD ( 2) C 7 - O 11 ( 32.68%) 0.5717* C 7 s( 0.01%)p 1.00( 99.83%)d 0.00( 0.16%) 0.0001 -0.0009 0.0088 0.0025 0.1615 -0.0078 0.1131 -0.0121 0.9787 -0.0372 -0.0088 -0.0142 -0.0351 0.0010 0.0113 ( 67.32%) 0.8205* O 11 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) -0.0000 -0.0036 0.0015 0.0001 0.1717 -0.0009 0.0958 -0.0014 0.9787 -0.0106 0.0113 0.0195 0.0517 -0.0011 -0.0156 21. (1.98540) BD ( 1) O 8 - C 9 ( 69.58%) 0.8341* O 8 s( 30.31%)p 2.29( 69.48%)d 0.01( 0.21%) -0.0002 0.5505 0.0015 -0.0015 0.4863 -0.0121 0.6675 0.0069 0.1120 -0.0003 0.0361 0.0093 0.0072 0.0116 -0.0238 ( 30.42%) 0.5516* C 9 s( 26.32%)p 2.79( 73.49%)d 0.01( 0.19%) -0.0002 0.5130 0.0005 -0.0070 -0.6018 -0.0510 -0.5859 0.0071 -0.1635 -0.0128 0.0391 0.0032 0.0106 -0.0052 -0.0159 22. (1.99672) BD ( 1) C 9 - O 10 ( 34.39%) 0.5864* C 9 s( 35.04%)p 1.85( 64.86%)d 0.00( 0.10%) -0.0002 0.5897 -0.0518 -0.0024 -0.1746 -0.0164 0.7557 0.0515 -0.2092 -0.0187 -0.0139 -0.0017 -0.0135 -0.0241 -0.0069 ( 65.61%) 0.8100* O 10 s( 41.75%)p 1.39( 57.87%)d 0.01( 0.37%) 0.0000 0.6460 -0.0144 -0.0012 0.0896 0.0017 -0.7406 0.0083 0.1486 -0.0017 -0.0148 0.0007 -0.0211 -0.0497 -0.0248 23. (1.99044) BD ( 2) C 9 - O 10 ( 32.69%) 0.5717* C 9 s( 0.01%)p99.99( 99.82%)d13.53( 0.16%) -0.0001 0.0059 -0.0090 -0.0024 -0.3925 0.0156 0.1549 -0.0125 0.9048 -0.0341 -0.0175 -0.0024 0.0332 -0.0030 -0.0148 ( 67.31%) 0.8204* O 10 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.34%) 0.0000 0.0053 -0.0012 -0.0000 -0.4057 0.0036 0.1365 -0.0019 0.9018 -0.0098 0.0242 0.0031 -0.0491 0.0036 0.0204 24. (1.99905) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0002 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 25. (1.99897) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 26. (1.99895) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 27. (1.99910) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0003 0.0000 -0.0002 -0.0000 0.0003 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 28. (1.99901) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 29. (1.99903) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 0.0001 -0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 30. (1.99925) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 31. (1.99969) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 32. (1.99924) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0003 -0.0000 0.0001 0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 33. (1.99978) CR ( 1) O 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0001 0.0000 0.0004 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99978) CR ( 1) O 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 35. (1.99984) CR ( 1) O 14 s(100.00%) 1.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 36. (1.95978) LP ( 1) O 8 s( 39.36%)p 1.54( 60.51%)d 0.00( 0.13%) -0.0001 0.6273 -0.0066 0.0016 -0.7681 -0.0023 0.0609 0.0000 -0.1068 -0.0004 0.0047 -0.0076 0.0027 -0.0317 0.0133 37. (1.75000) LP ( 2) O 8 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) -0.0000 0.0017 -0.0001 -0.0000 0.1433 0.0003 0.0597 0.0007 -0.9867 -0.0020 0.0021 -0.0450 0.0039 0.0069 -0.0112 38. (1.97596) LP ( 1) O 10 s( 57.73%)p 0.73( 42.22%)d 0.00( 0.05%) -0.0005 0.7597 0.0077 0.0005 -0.1558 -0.0006 0.6084 0.0031 -0.1667 -0.0003 0.0079 -0.0031 0.0089 0.0159 0.0100 39. (1.83097) LP ( 2) O 10 s( 0.49%)p99.99( 99.25%)d 0.54( 0.26%) -0.0002 0.0698 0.0013 -0.0002 0.8945 0.0069 0.2424 0.0030 0.3654 0.0026 -0.0426 0.0135 -0.0160 0.0179 0.0070 40. (1.97575) LP ( 1) O 11 s( 57.60%)p 0.74( 42.35%)d 0.00( 0.05%) -0.0005 0.7589 0.0077 0.0005 -0.2937 -0.0012 -0.5702 -0.0030 0.1101 -0.0001 -0.0145 0.0031 0.0056 0.0112 0.0115 41. (1.83002) LP ( 2) O 11 s( 0.51%)p99.99( 99.23%)d 0.51( 0.26%) -0.0002 0.0716 0.0010 -0.0002 0.9064 0.0067 -0.3951 -0.0042 -0.1201 -0.0007 0.0361 -0.0101 -0.0029 0.0346 0.0012 42. (1.97068) LP ( 1) O 14 s( 48.93%)p 1.04( 51.02%)d 0.00( 0.05%) -0.0001 0.6995 0.0044 0.0017 0.2331 0.0005 -0.2346 -0.0006 0.6331 -0.0002 0.0044 -0.0113 0.0131 -0.0048 -0.0141 43. (1.92583) LP ( 2) O 14 s( 0.29%)p99.99( 99.62%)d 0.30( 0.09%) -0.0000 0.0540 -0.0007 0.0008 0.9244 -0.0063 0.1014 0.0009 -0.3624 0.0038 0.0074 -0.0177 -0.0054 -0.0132 0.0172 44. (0.00592) RY*( 1) C 1 s( 2.51%)p36.81( 92.24%)d 2.10( 5.26%) 0.0000 0.0253 0.1519 -0.0368 0.0157 -0.0547 -0.0016 -0.0095 0.0518 -0.9573 -0.0304 0.0589 -0.0530 0.1016 0.1872 45. (0.00329) RY*( 2) C 1 s( 2.92%)p27.51( 80.24%)d 5.77( 16.84%) -0.0000 -0.0253 0.1680 0.0179 -0.0352 0.8773 -0.0312 -0.1736 -0.0089 0.0160 -0.1313 -0.2087 0.0592 -0.0829 0.3118 46. (0.00279) RY*( 3) C 1 s( 1.42%)p53.52( 76.22%)d15.70( 22.36%) 0.0000 -0.0417 0.1019 -0.0460 0.0192 -0.2161 -0.0654 -0.8330 -0.0003 0.1300 0.0812 0.0667 0.0050 0.3826 0.2572 47. (0.00150) RY*( 4) C 1 s( 4.07%)p 3.76( 15.31%)d19.80( 80.62%) 0.0000 0.0074 0.1998 -0.0276 0.0034 -0.3878 0.0095 0.0018 0.0157 0.0490 -0.3304 -0.7317 -0.0232 -0.2808 0.2868 48. (0.00085) RY*( 5) C 1 s( 0.44%)p33.15( 14.59%)d99.99( 84.97%) 0.0000 -0.0170 0.0610 0.0198 0.0038 0.0320 -0.0150 -0.3331 0.0001 -0.1836 0.1277 -0.2160 0.6129 -0.2698 -0.5816 49. (0.00077) RY*( 6) C 1 s( 70.37%)p 0.03( 2.00%)d 0.39( 27.63%) -0.0000 -0.0034 0.8388 -0.0095 -0.0039 -0.0736 -0.0035 0.0202 0.0034 0.1188 0.1846 0.3250 -0.1234 -0.3481 -0.0140 50. (0.00053) RY*( 7) C 1 s( 15.27%)p 0.28( 4.20%)d 5.27( 80.52%) 0.0000 0.0139 0.3904 -0.0117 0.0080 0.1019 0.0067 0.1714 0.0337 0.0325 -0.0174 -0.3591 -0.1767 0.6762 -0.4331 51. (0.00016) RY*( 8) C 1 s( 1.24%)p 0.36( 0.44%)d79.31( 98.32%) 0.0000 -0.0035 0.1113 0.0009 0.0252 -0.0330 0.0042 -0.0298 -0.0088 0.0413 -0.8863 0.3596 0.2089 0.0841 -0.1330 52. (0.00007) RY*( 9) C 1 s( 11.53%)p 1.11( 12.82%)d 6.56( 75.65%) 53. (0.00003) RY*(10) C 1 s( 90.56%)p 0.02( 2.04%)d 0.08( 7.40%) 54. (0.00282) RY*( 1) C 2 s( 7.91%)p10.68( 84.51%)d 0.96( 7.58%) -0.0000 0.0006 0.2813 0.0018 0.0258 0.3898 0.0316 -0.6727 0.0076 0.4888 -0.1459 -0.0167 -0.0039 -0.1603 0.1688 55. (0.00268) RY*( 2) C 2 s( 7.53%)p10.35( 77.98%)d 1.92( 14.48%) 0.0000 -0.0248 0.2710 -0.0356 0.0286 0.4750 -0.0045 -0.1768 -0.0263 -0.7221 0.1587 0.0968 -0.2561 -0.1414 -0.1573 56. (0.00171) RY*( 3) C 2 s( 0.82%)p99.99( 93.95%)d 6.39( 5.23%) -0.0000 -0.0144 -0.0519 0.0727 -0.0011 0.6578 -0.0394 0.6455 0.0111 0.2975 -0.0892 0.0406 -0.1231 -0.1532 0.0637 57. (0.00093) RY*( 4) C 2 s( 82.76%)p 0.16( 12.90%)d 0.05( 4.34%) -0.0000 0.0069 0.9071 0.0686 -0.0014 -0.1958 0.0042 0.2843 0.0080 0.0989 0.0409 -0.0853 0.1273 0.0791 -0.1094 58. (0.00015) RY*( 5) C 2 s( 1.81%)p 5.07( 9.18%)d49.13( 89.00%) -0.0000 -0.0109 0.0944 0.0954 -0.0046 0.0244 0.0037 0.0580 0.0029 -0.2964 -0.2924 -0.0316 0.0695 0.2501 0.8580 59. (0.00006) RY*( 6) C 2 s( 7.00%)p 1.44( 10.09%)d11.85( 82.91%) 60. (0.00003) RY*( 7) C 2 s( 10.01%)p 0.15( 1.46%)d 8.84( 88.52%) 61. (0.00003) RY*( 8) C 2 s( 0.47%)p 0.29( 0.14%)d99.99( 99.39%) 62. (0.00002) RY*( 9) C 2 s( 0.11%)p72.81( 7.86%)d99.99( 92.03%) 63. (0.00001) RY*(10) C 2 s( 81.72%)p 0.02( 2.01%)d 0.20( 16.27%) 64. (0.00275) RY*( 1) C 3 s( 6.10%)p13.81( 84.21%)d 1.59( 9.70%) -0.0000 -0.0213 0.2443 -0.0291 0.0321 0.6960 0.0150 0.5876 -0.0172 -0.1041 -0.1316 0.0099 0.1848 0.0143 0.2126 65. (0.00220) RY*( 2) C 3 s( 2.59%)p33.64( 87.27%)d 3.91( 10.13%) 0.0000 0.0124 0.1605 0.0058 0.0131 -0.0067 -0.0363 0.2069 -0.0169 0.9100 0.1758 0.0756 -0.1743 -0.1844 -0.0180 66. (0.00153) RY*( 3) C 3 s( 3.77%)p23.38( 88.09%)d 2.16( 8.15%) -0.0000 0.0041 0.1830 -0.0646 0.0014 -0.6419 -0.0140 0.6729 -0.0316 -0.1216 -0.1150 -0.1432 0.0586 0.1334 -0.1627 67. (0.00079) RY*( 4) C 3 s( 83.92%)p 0.13( 10.88%)d 0.06( 5.20%) 0.0000 0.0023 0.9116 0.0906 -0.0046 0.0073 -0.0058 -0.3176 0.0075 -0.0883 -0.0342 -0.1135 -0.0620 0.0018 -0.1846 68. (0.00015) RY*( 5) C 3 s( 0.18%)p62.76( 11.10%)d99.99( 88.73%) -0.0000 -0.0134 0.0053 0.0395 -0.0097 0.0456 -0.0018 0.1752 -0.0041 -0.2794 0.1061 0.1203 -0.9061 -0.1810 0.0886 69. (0.00006) RY*( 6) C 3 s( 5.26%)p 1.05( 5.52%)d16.95( 89.22%) 70. (0.00004) RY*( 7) C 3 s( 11.22%)p 0.36( 4.07%)d 7.55( 84.70%) 71. (0.00001) RY*( 8) C 3 s( 0.59%)p 0.95( 0.57%)d99.99( 98.84%) 72. (0.00001) RY*( 9) C 3 s( 0.96%)p 6.78( 6.52%)d96.14( 92.52%) 73. (0.00001) RY*(10) C 3 s( 85.52%)p 0.02( 1.87%)d 0.15( 12.60%) 74. (0.00580) RY*( 1) C 4 s( 1.89%)p50.63( 95.89%)d 1.17( 2.22%) -0.0000 0.0191 0.1281 -0.0465 0.0072 -0.1124 -0.0432 0.5790 0.0250 -0.7800 0.0219 0.1109 -0.0918 0.0022 0.0312 75. (0.00331) RY*( 2) C 4 s( 2.29%)p32.36( 74.02%)d10.36( 23.70%) 0.0000 -0.0302 0.1467 -0.0210 0.0324 -0.2929 0.0359 0.6005 0.0406 0.5383 -0.2369 -0.0665 -0.3644 0.2066 -0.0304 76. (0.00218) RY*( 3) C 4 s( 1.90%)p30.75( 58.51%)d20.80( 39.59%) 0.0000 -0.0277 0.1348 0.0095 -0.0228 0.7268 0.0347 0.2082 0.0196 0.1071 0.3672 -0.1630 -0.3864 -0.2499 0.1507 77. (0.00126) RY*( 4) C 4 s( 0.09%)p99.99( 37.00%)d99.99( 62.91%) -0.0000 0.0146 0.0148 0.0217 0.0091 -0.5932 -0.0198 -0.1293 -0.0065 0.0301 0.6288 -0.1371 -0.2391 -0.2456 0.3121 78. (0.00104) RY*( 5) C 4 s( 46.88%)p 0.15( 7.20%)d 0.98( 45.92%) -0.0000 0.0087 0.6839 -0.0318 -0.0132 -0.0218 0.0060 -0.2667 -0.0127 0.0050 -0.2974 0.4406 -0.1609 -0.1859 0.3408 79. (0.00087) RY*( 6) C 4 s( 15.98%)p 0.52( 8.29%)d 4.74( 75.73%) 0.0000 -0.0163 0.3982 0.0304 0.0009 -0.0813 0.0148 0.2327 0.0018 0.1480 0.0912 -0.1651 0.5190 -0.5519 -0.3845 80. (0.00043) RY*( 7) C 4 s( 28.18%)p 0.11( 3.04%)d 2.44( 68.78%) -0.0000 0.0101 0.5306 0.0138 0.0057 0.0353 -0.0303 -0.1316 0.0219 -0.1018 0.1370 -0.5466 0.1542 0.5859 0.0572 81. (0.00020) RY*( 8) C 4 s( 4.60%)p 0.19( 0.87%)d20.53( 94.53%) 0.0000 -0.0029 0.1703 0.1304 0.0234 0.0276 0.0009 -0.0242 -0.0072 0.0820 0.4909 0.5728 -0.0684 0.3371 -0.5078 82. (0.00009) RY*( 9) C 4 s( 3.72%)p 3.93( 14.61%)d21.96( 81.67%) 83. (0.00003) RY*(10) C 4 s( 94.75%)p 0.01( 0.74%)d 0.05( 4.51%) 84. (0.00448) RY*( 1) C 5 s( 1.24%)p76.41( 95.07%)d 2.96( 3.68%) 0.0000 -0.0053 0.1114 0.0008 0.0004 -0.3049 -0.0008 0.6752 -0.0124 -0.6338 0.0098 -0.0762 -0.0684 0.0023 0.1620 85. (0.00282) RY*( 2) C 5 s( 1.36%)p68.97( 94.03%)d 3.38( 4.61%) -0.0000 0.0282 0.1075 0.0358 -0.0017 -0.1163 0.0284 -0.7153 0.0022 -0.6437 -0.0355 -0.1975 -0.0389 0.0164 0.0636 86. (0.00187) RY*( 3) C 5 s( 4.00%)p21.16( 84.73%)d 2.81( 11.26%) -0.0000 -0.0085 0.1999 0.0021 0.0231 0.8897 0.0073 0.1400 -0.0115 -0.1881 -0.2193 -0.2236 -0.0536 0.0371 0.1015 87. (0.00132) RY*( 4) C 5 s( 80.21%)p 0.07( 5.27%)d 0.18( 14.52%) -0.0000 0.0014 0.8954 0.0183 0.0036 -0.0924 0.0225 -0.0320 -0.0125 0.2061 0.3307 -0.0379 0.1027 -0.0033 0.1544 88. (0.00056) RY*( 5) C 5 s( 7.38%)p 1.05( 7.77%)d11.50( 84.85%) -0.0000 -0.0017 0.2585 0.0833 0.0114 -0.2344 -0.0057 -0.0252 0.0048 0.1480 -0.8975 0.1257 -0.0703 0.0094 0.1487 89. (0.00037) RY*( 6) C 5 s( 1.31%)p 2.22( 2.90%)d73.36( 95.80%) -0.0000 -0.0048 -0.0752 0.0859 0.0080 0.1270 -0.0049 -0.0824 0.0034 -0.0773 0.1464 0.6680 -0.1691 0.3849 0.5599 90. (0.00026) RY*( 7) C 5 s( 5.68%)p 0.79( 4.49%)d15.80( 89.82%) -0.0000 0.0024 0.2375 0.0209 0.0011 0.0720 -0.0143 0.0269 0.0096 -0.1967 -0.0310 0.4455 -0.1683 0.2721 -0.7723 91. (0.00019) RY*( 8) C 5 s( 0.32%)p 3.44( 1.11%)d99.99( 98.56%) -0.0000 0.0111 0.0552 -0.0088 0.0110 0.0806 0.0081 -0.0374 -0.0006 -0.0554 0.0597 0.3144 -0.4447 -0.8276 0.0212 92. (0.00009) RY*( 9) C 5 s( 0.06%)p75.66( 4.63%)d99.99( 95.30%) 93. (0.00003) RY*(10) C 5 s( 98.46%)p 0.00( 0.18%)d 0.01( 1.36%) 94. (0.00371) RY*( 1) C 6 s( 3.27%)p28.31( 92.66%)d 1.24( 4.06%) 0.0000 -0.0188 0.1797 -0.0099 -0.0131 -0.4563 0.0038 -0.7459 0.0124 0.4022 -0.0192 0.0156 -0.0410 -0.0552 0.1879 95. (0.00238) RY*( 2) C 6 s( 7.71%)p11.68( 90.05%)d 0.29( 2.24%) 0.0000 0.0207 0.2730 0.0464 -0.0163 -0.5482 -0.0271 0.6571 -0.0082 0.4088 -0.0340 0.0574 -0.0012 -0.0617 0.1187 96. (0.00182) RY*( 3) C 6 s( 13.83%)p 5.14( 71.12%)d 1.09( 15.06%) -0.0000 0.0059 0.3709 0.0255 0.0146 0.6667 -0.0214 0.0215 0.0122 0.5152 0.1857 0.2442 -0.0114 -0.0389 0.2341 97. (0.00074) RY*( 4) C 6 s( 57.12%)p 0.18( 10.03%)d 0.58( 32.85%) 0.0000 -0.0046 0.7558 -0.0008 0.0011 0.0663 -0.0083 -0.0406 0.0081 -0.3067 -0.4509 -0.2705 -0.0370 0.2227 -0.0334 98. (0.00055) RY*( 5) C 6 s( 0.59%)p 0.50( 0.29%)d99.99( 99.12%) -0.0000 -0.0036 0.0233 0.0731 0.0182 -0.0402 0.0062 0.0286 -0.0018 0.0112 0.5889 -0.5594 0.0685 0.5153 0.2472 99. (0.00038) RY*( 6) C 6 s( 13.72%)p 1.15( 15.79%)d 5.14( 70.49%) 0.0000 -0.0031 0.3704 0.0064 -0.0022 -0.1876 0.0036 -0.0654 0.0006 -0.3441 0.5306 0.5409 0.2525 0.0480 -0.2544 100. (0.00026) RY*( 7) C 6 s( 1.25%)p10.76( 13.46%)d68.16( 85.29%) -0.0000 0.0078 0.0897 -0.0664 0.0088 0.0559 0.0011 -0.0336 -0.0179 0.3605 0.1227 -0.3459 0.0563 -0.1180 -0.8373 101. (0.00016) RY*( 8) C 6 s( 4.44%)p 1.42( 6.29%)d20.13( 89.27%) -0.0000 0.0083 0.1950 -0.0792 0.0036 -0.0026 -0.0144 0.0179 0.0129 -0.2494 0.3255 -0.3112 -0.3163 -0.7469 0.1789 102. (0.00007) RY*( 9) C 6 s( 3.55%)p 0.06( 0.22%)d27.13( 96.23%) 103. (0.00003) RY*(10) C 6 s( 94.56%)p 0.00( 0.28%)d 0.05( 5.17%) 104. (0.01865) RY*( 1) C 7 s( 16.52%)p 5.04( 83.28%)d 0.01( 0.20%) 0.0000 0.0599 0.3972 -0.0620 -0.0257 0.4156 -0.0369 0.7836 0.0107 -0.2096 0.0046 -0.0229 0.0115 0.0155 -0.0333 105. (0.01054) RY*( 2) C 7 s( 1.15%)p69.38( 79.67%)d16.71( 19.19%) 0.0000 0.0130 0.1054 -0.0144 -0.0555 0.7565 0.0318 -0.4692 0.0049 -0.0120 0.2667 -0.0599 -0.0111 0.3411 0.0247 106. (0.00376) RY*( 3) C 7 s( 20.10%)p 2.29( 46.11%)d 1.68( 33.78%) 0.0000 -0.0155 0.4370 0.0990 -0.0258 -0.1580 -0.0372 -0.2838 -0.0437 -0.5930 -0.3854 -0.2203 -0.3475 0.0505 0.1319 107. (0.00252) RY*( 4) C 7 s( 21.78%)p 0.90( 19.63%)d 2.69( 58.58%) 0.0000 -0.0008 0.4663 0.0199 -0.0007 0.1189 -0.0299 -0.2029 0.0281 0.3733 -0.5300 0.1631 0.4472 -0.1987 -0.1972 108. (0.00209) RY*( 5) C 7 s( 10.00%)p 1.34( 13.35%)d 7.66( 76.64%) 0.0000 -0.0069 0.2002 0.2447 -0.0197 -0.3325 -0.0072 0.0248 0.0146 -0.1473 0.2785 -0.2753 0.6264 0.4687 -0.0311 109. (0.00134) RY*( 6) C 7 s( 11.06%)p 2.56( 28.30%)d 5.48( 60.63%) 0.0000 -0.0010 0.3288 0.0500 -0.0149 -0.2319 -0.0133 0.0889 0.0053 0.4700 0.0224 0.2782 -0.4535 0.5680 0.0128 110. (0.00046) RY*( 7) C 7 s( 24.80%)p 0.15( 3.69%)d 2.88( 71.51%) 0.0000 -0.0155 0.4553 0.2011 -0.0132 -0.1255 0.0095 -0.1434 -0.0003 -0.0182 0.6271 0.2035 -0.1085 -0.5035 -0.1228 111. (0.00033) RY*( 8) C 7 s( 68.09%)p 0.08( 5.69%)d 0.38( 26.21%) -0.0000 0.0146 -0.2176 0.7958 0.0006 0.1475 0.0018 0.0637 0.0007 -0.1764 -0.1498 0.4783 0.0361 0.0508 0.0838 112. (0.00009) RY*( 9) C 7 s( 22.46%)p 0.90( 20.31%)d 2.55( 57.22%) 113. (0.00003) RY*(10) C 7 s( 4.11%)p 0.09( 0.39%)d23.21( 95.50%) 114. (0.00127) RY*( 1) O 8 s( 80.24%)p 0.20( 16.33%)d 0.04( 3.43%) -0.0000 -0.0032 0.8939 0.0579 -0.0161 -0.4001 0.0028 0.0516 -0.0023 -0.0180 -0.0615 0.0384 0.0560 0.1514 -0.0548 115. (0.00105) RY*( 2) O 8 s( 10.70%)p 7.07( 75.59%)d 1.28( 13.72%) 0.0000 0.0193 0.3186 -0.0712 -0.0038 0.8243 0.0046 -0.0811 -0.0007 0.2642 -0.1348 0.0349 -0.0133 0.3402 0.0431 116. (0.00102) RY*( 3) O 8 s( 0.96%)p84.93( 81.21%)d18.65( 17.83%) 0.0000 0.0030 0.0977 -0.0017 -0.0031 0.2455 -0.0203 -0.0661 0.0002 -0.8643 0.3970 0.0371 0.0627 0.1238 0.0082 117. (0.00063) RY*( 4) O 8 s( 0.03%)p99.99( 53.76%)d99.99( 46.22%) 0.0000 -0.0001 0.0166 0.0022 -0.0019 -0.1112 -0.0321 -0.6352 -0.0029 0.3474 0.6656 0.0396 0.0912 0.0953 0.0104 118. (0.00022) RY*( 5) O 8 s( 7.90%)p 0.65( 5.13%)d11.01( 86.97%) 0.0000 0.0013 0.2810 0.0034 0.0400 0.2169 -0.0010 -0.0478 0.0053 0.0195 0.1017 -0.2135 -0.0479 -0.8050 0.4044 119. (0.00012) RY*( 6) O 8 s( 0.83%)p 1.00( 0.83%)d99.99( 98.33%) -0.0000 -0.0059 -0.0316 0.0854 0.0012 0.0674 -0.0028 0.0519 -0.0010 0.0329 -0.0768 0.1019 0.9734 -0.1231 -0.0669 120. (0.00012) RY*( 7) O 8 s( 0.15%)p99.99( 64.04%)d99.99( 35.81%) 0.0000 0.0007 0.0167 0.0348 -0.0016 0.0610 -0.0386 0.7585 -0.0004 0.2447 0.5940 -0.0120 0.0025 0.0698 0.0167 121. (0.00005) RY*( 8) O 8 s( 2.07%)p 0.15( 0.32%)d47.25( 97.62%) 122. (0.00004) RY*( 9) O 8 s( 23.31%)p 0.14( 3.38%)d 3.15( 73.31%) 123. (0.00002) RY*(10) O 8 s( 73.90%)p 0.00( 0.11%)d 0.35( 25.99%) 124. (0.01865) RY*( 1) C 9 s( 16.77%)p 4.95( 83.00%)d 0.01( 0.22%) 0.0000 0.0592 0.4007 -0.0606 -0.0179 0.2067 0.0410 -0.8374 -0.0160 0.2896 -0.0153 0.0403 0.0013 0.0068 -0.0179 125. (0.01025) RY*( 2) C 9 s( 1.53%)p51.41( 78.47%)d13.10( 20.00%) 0.0000 0.0136 0.1224 -0.0098 -0.0559 0.7805 -0.0224 0.3446 -0.0199 0.2296 -0.3520 0.1084 -0.1153 0.2159 0.0668 126. (0.00360) RY*( 3) C 9 s( 17.67%)p 2.66( 47.03%)d 2.00( 35.30%) 0.0000 -0.0147 0.4097 0.0930 -0.0296 -0.2718 0.0397 0.3055 0.0376 0.5470 0.4432 0.1064 -0.2893 0.1361 0.2075 127. (0.00248) RY*( 4) C 9 s( 21.67%)p 0.79( 17.06%)d 2.83( 61.26%) 0.0000 -0.0003 0.4652 0.0192 0.0109 0.2363 0.0299 0.1823 -0.0255 -0.2826 0.4343 0.0265 0.6131 -0.0147 -0.2173 128. (0.00211) RY*( 5) C 9 s( 10.55%)p 1.41( 14.89%)d 7.07( 74.56%) 0.0000 -0.0075 0.1877 0.2649 -0.0147 -0.3766 0.0103 0.0333 -0.0178 0.0731 -0.5354 0.4335 0.4402 0.2271 0.1604 129. (0.00136) RY*( 6) C 9 s( 10.54%)p 2.77( 29.14%)d 5.72( 60.32%) 0.0000 -0.0004 0.3167 0.0711 -0.0107 -0.1024 0.0171 -0.0593 -0.0095 -0.5262 -0.0594 -0.1514 -0.3966 0.6415 -0.0891 130. (0.00043) RY*( 7) C 9 s( 38.87%)p 0.04( 1.74%)d 1.53( 59.38%) 0.0000 -0.0097 0.3844 0.4908 -0.0143 -0.0573 -0.0070 0.1169 -0.0038 -0.0150 -0.3164 -0.3713 -0.1819 -0.5170 -0.2356 131. (0.00033) RY*( 8) C 9 s( 67.43%)p 0.11( 7.36%)d 0.37( 25.21%) -0.0000 0.0205 -0.3678 0.7339 0.0058 0.1534 -0.0022 -0.1442 0.0016 0.1710 0.2344 -0.2407 0.1766 0.3282 0.0159 132. (0.00009) RY*( 9) C 9 s( 11.81%)p 1.76( 20.74%)d 5.71( 67.45%) 133. (0.00003) RY*(10) C 9 s( 3.22%)p 0.32( 1.01%)d29.78( 95.77%) 134. (0.00161) RY*( 1) O 10 s( 2.32%)p41.00( 95.17%)d 1.08( 2.51%) 0.0000 -0.0066 -0.1018 0.1132 -0.0110 0.9098 0.0102 0.2681 -0.0057 0.2278 -0.0937 -0.0034 -0.0469 -0.1098 -0.0451 135. (0.00079) RY*( 2) O 10 s( 67.70%)p 0.45( 30.38%)d 0.03( 1.91%) -0.0000 0.0066 0.8225 -0.0210 -0.0034 0.0571 -0.0190 -0.2628 0.0037 0.4807 -0.0454 -0.0057 -0.0284 0.0446 0.1194 136. (0.00039) RY*( 3) O 10 s( 10.72%)p 7.85( 84.09%)d 0.48( 5.19%) 0.0000 0.0010 0.3083 0.1101 -0.0014 0.3086 -0.0022 -0.3948 -0.0071 -0.7679 -0.1405 -0.1219 -0.0626 0.0253 -0.1130 137. (0.00014) RY*( 4) O 10 s( 19.04%)p 0.43( 8.23%)d 3.82( 72.73%) 0.0000 -0.0199 0.1099 0.4218 -0.0062 -0.2333 0.0473 0.1576 -0.0116 0.0258 -0.2471 -0.0735 -0.3378 -0.7010 -0.2353 138. (0.00007) RY*( 5) O 10 s( 31.81%)p 2.09( 66.32%)d 0.06( 1.87%) 139. (0.00004) RY*( 6) O 10 s( 0.56%)p 4.44( 2.47%)d99.99( 96.97%) 140. (0.00001) RY*( 7) O 10 s( 1.20%)p 1.67( 2.00%)d80.70( 96.80%) 141. (0.00000) RY*( 8) O 10 s( 1.59%)p 0.35( 0.55%)d61.74( 97.86%) 142. (0.00001) RY*( 9) O 10 s( 64.03%)p 0.14( 9.22%)d 0.42( 26.75%) 143. (0.00001) RY*(10) O 10 s( 1.07%)p 2.38( 2.55%)d89.94( 96.38%) 144. (0.00159) RY*( 1) O 11 s( 2.62%)p36.23( 95.06%)d 0.88( 2.32%) -0.0000 0.0066 0.1226 -0.1056 0.0131 -0.8777 0.0085 0.4235 -0.0022 -0.0238 -0.1209 0.0033 0.0136 0.0755 0.0516 145. (0.00080) RY*( 2) O 11 s( 67.22%)p 0.46( 30.85%)d 0.03( 1.93%) -0.0000 0.0064 0.8195 -0.0225 0.0008 0.2425 0.0192 0.2181 -0.0047 -0.4492 0.0324 -0.0318 -0.0143 0.0676 0.1115 146. (0.00039) RY*( 3) O 11 s( 11.03%)p 7.60( 83.83%)d 0.47( 5.14%) -0.0000 0.0009 0.3137 0.1092 -0.0032 0.1611 0.0022 0.3616 0.0070 0.8255 0.1549 0.1472 -0.0535 0.0307 -0.0439 147. (0.00014) RY*( 4) O 11 s( 18.43%)p 0.44( 8.11%)d 3.99( 73.46%) 0.0000 -0.0200 0.1141 0.4133 -0.0156 -0.2322 -0.0459 -0.1238 0.0085 -0.0972 0.5270 -0.0341 -0.2408 -0.5883 -0.2274 148. (0.00007) RY*( 5) O 11 s( 31.09%)p 2.18( 67.70%)d 0.04( 1.21%) 149. (0.00004) RY*( 6) O 11 s( 0.42%)p 4.81( 2.05%)d99.99( 97.53%) 150. (0.00001) RY*( 7) O 11 s( 0.51%)p 6.22( 3.16%)d99.99( 96.33%) 151. (0.00000) RY*( 8) O 11 s( 2.53%)p 0.26( 0.65%)d38.34( 96.83%) 152. (0.00001) RY*( 9) O 11 s( 64.12%)p 0.13( 8.61%)d 0.43( 27.26%) 153. (0.00001) RY*(10) O 11 s( 2.06%)p 0.48( 0.98%)d47.03( 96.96%) 154. (0.00159) RY*( 1) H 12 s(100.00%) -0.0041 1.0000 155. (0.00197) RY*( 1) H 13 s(100.00%) -0.0042 1.0000 156. (0.00269) RY*( 1) O 14 s( 0.04%)p99.99( 88.12%)d99.99( 11.84%) -0.0000 0.0001 0.0021 0.0190 0.0028 -0.8350 0.0005 -0.0785 -0.0017 0.4218 -0.1092 0.1997 0.0963 0.1217 -0.2062 157. (0.00141) RY*( 2) O 14 s( 1.72%)p48.38( 83.33%)d 8.68( 14.95%) 0.0000 0.0166 0.1145 -0.0620 -0.0022 -0.4227 0.0037 0.2546 -0.0044 -0.7680 -0.0761 0.0621 -0.2339 0.2370 0.1702 158. (0.00093) RY*( 3) O 14 s( 92.12%)p 0.07( 6.59%)d 0.01( 1.29%) -0.0000 -0.0004 0.9593 -0.0295 -0.0006 0.0413 0.0035 -0.2510 -0.0037 0.0346 0.0581 0.0677 -0.0460 -0.0520 -0.0115 159. (0.00032) RY*( 4) O 14 s( 2.85%)p26.76( 76.15%)d 7.38( 21.01%) -0.0000 0.0002 0.1635 -0.0416 0.0011 0.0672 -0.0148 0.8323 -0.0045 0.2528 0.3767 0.2602 -0.0071 0.0131 -0.0170 160. (0.00019) RY*( 5) O 14 s( 6.13%)p 2.65( 16.21%)d12.68( 77.67%) 0.0000 -0.0044 -0.1201 0.2164 0.0088 -0.0210 0.0111 -0.2180 -0.0012 -0.3375 0.4078 0.5520 0.1436 -0.3998 -0.3537 161. (0.00017) RY*( 6) O 14 s( 18.82%)p 0.52( 9.80%)d 3.79( 71.38%) -0.0000 -0.0021 0.1408 0.4103 0.0013 0.0295 0.0022 0.2846 -0.0092 -0.1267 -0.5505 0.0067 0.6047 -0.2120 0.0080 162. (0.00004) RY*( 7) O 14 s( 9.57%)p 0.89( 8.51%)d 8.56( 81.92%) 163. (0.00005) RY*( 8) O 14 s( 5.18%)p 0.82( 4.22%)d17.50( 90.60%) 164. (0.00002) RY*( 9) O 14 s( 9.65%)p 0.38( 3.64%)d 8.99( 86.72%) 165. (0.00001) RY*(10) O 14 s( 53.97%)p 0.07( 3.75%)d 0.78( 42.28%) 166. (0.00102) RY*( 1) H 15 s(100.00%) -0.0039 1.0000 167. (0.00055) RY*( 1) H 16 s(100.00%) -0.0020 1.0000 168. (0.00062) RY*( 1) H 17 s(100.00%) -0.0022 1.0000 169. (0.00101) RY*( 1) H 18 s(100.00%) -0.0041 1.0000 170. (0.02835) BD*( 1) C 1 - C 2 ( 49.45%) 0.7032* C 1 s( 25.48%)p 2.92( 74.46%)d 0.00( 0.07%) -0.0000 -0.5046 -0.0140 -0.0008 -0.5188 -0.0278 -0.3447 0.0468 0.5946 0.0097 -0.0113 0.0155 0.0169 0.0007 -0.0031 ( 50.55%) -0.7110* C 2 s( 29.82%)p 2.35( 70.12%)d 0.00( 0.06%) 0.0000 -0.5460 -0.0108 -0.0007 0.4260 -0.0186 0.5320 0.0371 -0.4844 0.0215 -0.0109 0.0178 0.0105 -0.0008 -0.0023 171. (0.04732) BD*( 1) C 1 - C 6 ( 52.39%) 0.7238* C 1 s( 26.37%)p 2.79( 73.56%)d 0.00( 0.06%) 0.0001 0.5135 0.0054 0.0016 -0.8168 -0.0186 0.2012 -0.0533 -0.1571 -0.0057 -0.0145 0.0082 -0.0043 0.0143 -0.0110 ( 47.61%) -0.6900* C 6 s( 29.19%)p 2.42( 70.77%)d 0.00( 0.04%) 0.0000 0.5401 -0.0140 0.0014 0.6751 -0.0206 -0.4686 -0.0224 0.1770 -0.0092 -0.0098 0.0099 -0.0029 0.0116 -0.0057 172. (0.02231) BD*( 1) C 1 - O 14 ( 66.53%) 0.8157* C 1 s( 19.30%)p 4.17( 80.44%)d 0.01( 0.26%) -0.0003 0.4392 -0.0108 -0.0010 0.2185 0.0298 0.3736 -0.0404 0.7819 0.0565 0.0120 0.0186 0.0379 -0.0090 0.0248 ( 33.47%) -0.5785* O 14 s( 25.79%)p 2.87( 74.11%)d 0.00( 0.10%) -0.0001 0.5078 -0.0072 -0.0016 -0.2334 0.0051 -0.5006 -0.0205 -0.6599 0.0055 0.0039 0.0200 0.0107 0.0007 0.0222 173. (0.02184) BD*( 1) C 1 - H 18 ( 36.00%) 0.6000* C 1 s( 28.51%)p 2.51( 71.44%)d 0.00( 0.05%) -0.0002 0.5338 -0.0108 -0.0012 0.1151 0.0005 -0.8340 0.0294 0.0671 0.0150 -0.0060 -0.0004 -0.0035 -0.0185 -0.0122 ( 64.00%) -0.8000* H 18 s(100.00%) 1.0000 0.0041 174. (0.01124) BD*( 1) C 2 - C 3 ( 50.05%) 0.7075* C 2 s( 35.49%)p 1.82( 64.46%)d 0.00( 0.05%) -0.0000 0.5956 -0.0115 0.0029 -0.0851 0.0326 0.7875 0.0346 0.1195 -0.0257 -0.0075 -0.0040 0.0099 -0.0155 -0.0069 ( 49.95%) -0.7067* C 3 s( 35.93%)p 1.78( 64.02%)d 0.00( 0.04%) -0.0000 0.5993 -0.0110 0.0027 -0.0296 0.0312 -0.6997 -0.0089 -0.3835 -0.0409 0.0045 0.0004 0.0103 -0.0162 -0.0068 175. (0.03375) BD*( 2) C 2 - C 3 ( 50.72%) 0.7121* C 2 s( 1.13%)p87.45( 98.79%)d 0.07( 0.08%) 0.0000 0.1057 -0.0114 0.0001 0.8332 -0.0158 -0.0715 0.0127 0.5366 -0.0079 0.0227 0.0070 0.0131 -0.0017 0.0097 ( 49.28%) -0.7020* C 3 s( 0.62%)p99.99( 99.30%)d 0.13( 0.08%) -0.0001 0.0786 -0.0070 -0.0001 0.8489 -0.0154 -0.2261 -0.0035 0.4700 -0.0109 -0.0224 -0.0063 -0.0125 -0.0079 -0.0057 176. (0.01552) BD*( 1) C 2 - H 17 ( 37.10%) 0.6091* C 2 s( 33.42%)p 1.99( 66.54%)d 0.00( 0.05%) -0.0002 0.5781 0.0005 -0.0027 0.3389 -0.0001 -0.2974 0.0038 -0.6797 0.0100 -0.0046 -0.0113 0.0115 0.0002 0.0132 ( 62.90%) -0.7931* H 17 s(100.00%) 1.0000 0.0022 177. (0.02968) BD*( 1) C 3 - C 4 ( 51.01%) 0.7142* C 3 s( 29.96%)p 2.34( 69.99%)d 0.00( 0.05%) -0.0001 0.5473 0.0067 0.0005 -0.4212 0.0118 0.0938 0.0427 0.7153 0.0064 0.0026 -0.0190 -0.0018 0.0034 0.0123 ( 48.99%) -0.6999* C 4 s( 28.15%)p 2.55( 71.79%)d 0.00( 0.06%) 0.0001 0.5305 0.0087 0.0016 0.3996 0.0261 0.1071 0.0437 -0.7375 0.0153 0.0009 -0.0166 0.0013 0.0053 0.0167 178. (0.01485) BD*( 1) C 3 - H 16 ( 37.08%) 0.6089* C 3 s( 33.36%)p 2.00( 66.59%)d 0.00( 0.04%) 0.0002 -0.5776 -0.0024 0.0024 -0.3150 0.0052 -0.6696 0.0092 0.3438 -0.0034 -0.0109 0.0060 0.0129 0.0099 0.0049 ( 62.92%) -0.7932* H 16 s(100.00%) -1.0000 -0.0020 179. (0.04521) BD*( 1) C 4 - C 5 ( 52.06%) 0.7215* C 4 s( 26.99%)p 2.70( 72.95%)d 0.00( 0.06%) -0.0002 -0.5195 -0.0011 -0.0020 0.8476 0.0126 0.0241 -0.0391 0.0867 -0.0348 -0.0077 -0.0055 -0.0019 -0.0197 0.0105 ( 47.94%) -0.6924* C 5 s( 29.18%)p 2.43( 70.78%)d 0.00( 0.04%) -0.0001 -0.5399 0.0170 -0.0012 -0.7623 0.0117 -0.3536 -0.0186 -0.0302 -0.0156 -0.0054 0.0016 -0.0004 -0.0160 0.0086 180. (0.02785) BD*( 1) C 4 - O 14 ( 66.87%) 0.8177* C 4 s( 17.34%)p 4.75( 82.38%)d 0.02( 0.28%) 0.0004 -0.4164 0.0040 0.0024 -0.2466 -0.0366 0.8112 0.0069 -0.3165 -0.0583 0.0169 -0.0034 0.0227 0.0381 0.0220 ( 33.13%) -0.5756* O 14 s( 24.96%)p 3.00( 74.93%)d 0.00( 0.11%) 0.0001 -0.4996 0.0037 0.0025 0.1886 -0.0095 -0.8260 -0.0110 0.1757 -0.0189 0.0154 -0.0124 0.0219 0.0141 0.0013 181. (0.02106) BD*( 1) C 4 - H 15 ( 36.24%) 0.6020* C 4 s( 27.23%)p 2.67( 72.71%)d 0.00( 0.06%) 0.0002 -0.5218 0.0075 0.0017 -0.2416 -0.0002 -0.5687 0.0245 -0.5868 0.0177 -0.0082 -0.0081 -0.0194 0.0058 -0.0067 ( 63.76%) -0.7985* H 15 s(100.00%) -1.0000 -0.0039 182. (0.01993) BD*( 1) C 5 - C 6 ( 50.23%) 0.7087* C 5 s( 21.61%)p 3.63( 78.33%)d 0.00( 0.06%) -0.0000 0.4648 0.0071 0.0011 0.0241 0.0042 -0.7156 -0.0092 -0.5201 -0.0047 0.0015 0.0040 0.0223 -0.0087 0.0060 ( 49.77%) -0.7055* C 6 s( 21.64%)p 3.62( 78.30%)d 0.00( 0.06%) 0.0000 0.4651 0.0091 0.0012 -0.0021 -0.0013 0.7238 0.0091 0.5088 0.0099 -0.0049 -0.0050 0.0217 -0.0093 0.0031 183. (0.07877) BD*( 1) C 5 - C 9 ( 46.68%) 0.6832* C 5 s( 25.82%)p 2.87( 74.11%)d 0.00( 0.07%) 0.0001 -0.5080 0.0097 -0.0007 0.5969 -0.0129 -0.5356 -0.0222 0.3116 -0.0147 0.0156 -0.0145 0.0078 -0.0115 0.0030 ( 53.32%) -0.7302* C 9 s( 38.56%)p 1.59( 61.37%)d 0.00( 0.07%) -0.0002 -0.6200 -0.0352 -0.0027 -0.6695 -0.0016 0.2378 -0.0330 -0.3282 -0.0098 0.0184 -0.0107 0.0066 -0.0129 0.0015 184. (0.01845) BD*( 1) C 5 - H 13 ( 35.22%) 0.5934* C 5 s( 23.35%)p 3.28( 76.59%)d 0.00( 0.06%) 0.0004 -0.4830 -0.0159 0.0017 0.2471 -0.0125 0.2720 -0.0161 -0.7940 -0.0017 -0.0042 0.0155 0.0100 -0.0016 -0.0158 ( 64.78%) -0.8049* H 13 s(100.00%) -1.0000 -0.0042 185. (0.07894) BD*( 1) C 6 - C 7 ( 46.64%) 0.6829* C 6 s( 25.39%)p 2.94( 74.55%)d 0.00( 0.07%) 0.0001 -0.5037 0.0118 -0.0006 0.7369 -0.0151 0.4256 0.0213 -0.1434 0.0106 -0.0110 0.0091 0.0018 -0.0199 0.0082 ( 53.36%) -0.7305* C 7 s( 38.48%)p 1.60( 61.46%)d 0.00( 0.06%) -0.0002 -0.6194 -0.0337 -0.0027 -0.7622 -0.0005 -0.1130 0.0356 0.1393 0.0096 -0.0130 0.0052 0.0008 -0.0205 0.0052 186. (0.01893) BD*( 1) C 6 - H 12 ( 35.80%) 0.5984* C 6 s( 23.75%)p 3.21( 76.19%)d 0.00( 0.06%) -0.0003 0.4871 0.0147 -0.0018 0.0154 0.0043 0.2706 -0.0194 -0.8295 -0.0029 -0.0013 0.0062 -0.0120 -0.0025 0.0211 ( 64.20%) -0.8012* H 12 s(100.00%) 1.0000 0.0041 187. (0.12395) BD*( 1) C 7 - O 8 ( 69.58%) 0.8342* C 7 s( 26.52%)p 2.76( 73.28%)d 0.01( 0.19%) 0.0002 -0.5150 -0.0025 0.0062 0.5170 0.0533 -0.6802 -0.0015 -0.0067 0.0018 0.0368 -0.0024 0.0002 0.0177 0.0160 ( 30.42%) -0.5515* O 8 s( 30.26%)p 2.30( 69.53%)d 0.01( 0.21%) 0.0002 -0.5501 -0.0018 0.0016 -0.3883 0.0126 0.7377 0.0044 -0.0127 0.0031 0.0386 -0.0050 0.0031 -0.0002 0.0247 188. (0.02077) BD*( 1) C 7 - O 11 ( 65.65%) 0.8102* C 7 s( 34.90%)p 1.86( 65.00%)d 0.00( 0.10%) -0.0002 0.5885 -0.0514 -0.0027 -0.3468 -0.0291 -0.7119 -0.0471 0.1402 0.0131 0.0241 -0.0026 -0.0082 -0.0173 -0.0073 ( 34.35%) -0.5861* O 11 s( 41.85%)p 1.38( 57.77%)d 0.01( 0.37%) 0.0000 0.6468 -0.0143 -0.0013 0.2444 -0.0002 0.7112 -0.0082 -0.1101 0.0020 0.0347 -0.0045 -0.0145 -0.0404 -0.0259 189. (0.17416) BD*( 2) C 7 - O 11 ( 67.32%) 0.8205* C 7 s( 0.01%)p 1.00( 99.83%)d 0.00( 0.16%) 0.0001 -0.0009 0.0088 0.0025 0.1615 -0.0078 0.1131 -0.0121 0.9787 -0.0372 -0.0088 -0.0142 -0.0351 0.0010 0.0113 ( 32.68%) -0.5717* O 11 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) -0.0000 -0.0036 0.0015 0.0001 0.1717 -0.0009 0.0958 -0.0014 0.9787 -0.0106 0.0113 0.0195 0.0517 -0.0011 -0.0156 190. (0.12393) BD*( 1) O 8 - C 9 ( 30.42%) 0.5516* O 8 s( 30.31%)p 2.29( 69.48%)d 0.01( 0.21%) 0.0002 -0.5505 -0.0015 0.0015 -0.4863 0.0121 -0.6675 -0.0069 -0.1120 0.0003 -0.0361 -0.0093 -0.0072 -0.0116 0.0238 ( 69.58%) -0.8341* C 9 s( 26.32%)p 2.79( 73.49%)d 0.01( 0.19%) 0.0002 -0.5130 -0.0005 0.0070 0.6018 0.0510 0.5859 -0.0071 0.1635 0.0128 -0.0391 -0.0032 -0.0106 0.0052 0.0159 191. (0.02063) BD*( 1) C 9 - O 10 ( 65.61%) 0.8100* C 9 s( 35.04%)p 1.85( 64.86%)d 0.00( 0.10%) -0.0002 0.5897 -0.0518 -0.0024 -0.1746 -0.0164 0.7557 0.0515 -0.2092 -0.0187 -0.0139 -0.0017 -0.0135 -0.0241 -0.0069 ( 34.39%) -0.5864* O 10 s( 41.75%)p 1.39( 57.87%)d 0.01( 0.37%) 0.0000 0.6460 -0.0144 -0.0012 0.0896 0.0017 -0.7406 0.0083 0.1486 -0.0017 -0.0148 0.0007 -0.0211 -0.0497 -0.0248 192. (0.17287) BD*( 2) C 9 - O 10 ( 67.31%) 0.8204* C 9 s( 0.01%)p99.99( 99.82%)d13.53( 0.16%) -0.0001 0.0059 -0.0090 -0.0024 -0.3925 0.0156 0.1549 -0.0125 0.9048 -0.0341 -0.0175 -0.0024 0.0332 -0.0030 -0.0148 ( 32.69%) -0.5717* O 10 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.34%) 0.0000 0.0053 -0.0012 -0.0000 -0.4057 0.0036 0.1365 -0.0019 0.9018 -0.0098 0.0242 0.0031 -0.0491 0.0036 0.0204 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 2 130.5 42.4 134.2 28.6 10.8 56.5 234.4 11.9 2. BD ( 1) C 1 - C 6 102.7 158.5 100.9 170.0 11.4 78.4 323.1 15.0 3. BD ( 1) C 1 - O 14 33.8 59.8 26.4 53.3 8.1 139.0 246.3 8.2 4. BD ( 1) C 1 - H 18 87.0 278.2 84.2 278.2 2.7 -- -- -- 5. BD ( 1) C 2 - C 3 71.4 92.5 83.5 93.7 12.2 120.9 270.1 12.5 6. BD ( 2) C 2 - C 3 71.4 92.5 57.2 355.9 85.3 62.0 344.6 83.8 8. BD ( 1) C 3 - C 4 29.7 182.5 30.9 161.6 10.6 148.0 19.5 9.0 10. BD ( 1) C 4 - C 5 93.8 191.0 93.5 179.0 12.0 86.9 26.4 15.4 11. BD ( 1) C 4 - O 14 72.6 284.8 66.6 289.1 7.2 100.4 102.1 7.5 13. BD ( 1) C 5 - C 6 130.3 272.5 125.9 272.2 4.4 54.7 90.3 5.3 14. BD ( 1) C 5 - C 9 113.2 151.3 110.2 136.3 14.3 64.3 343.0 11.0 15. BD ( 1) C 5 - H 13 22.6 218.6 23.6 227.5 3.6 -- -- -- 16. BD ( 1) C 6 - C 7 80.4 196.7 81.1 211.8 14.9 101.0 5.8 10.9 17. BD ( 1) C 6 - H 12 165.3 95.3 163.2 85.5 3.4 -- -- -- 18. BD ( 1) C 7 - O 8 91.4 120.7 89.7 129.9 9.3 89.3 296.9 4.0 19. BD ( 1) C 7 - O 11 80.8 248.1 79.7 243.6 4.5 98.3 70.8 2.9 20. BD ( 2) C 7 - O 11 80.8 248.1 11.1 33.3 89.9 168.6 208.9 89.6 21. BD ( 1) O 8 - C 9 82.2 50.7 82.3 54.9 4.2 101.4 221.6 9.7 22. BD ( 1) C 9 - O 10 103.1 99.4 105.4 103.3 4.4 78.7 277.1 2.9 23. BD ( 2) C 9 - O 10 103.1 99.4 155.2 339.3 89.9 25.4 161.5 89.5 36. LP ( 1) O 8 -- -- 97.9 175.5 -- -- -- -- 37. LP ( 2) O 8 -- -- 171.0 22.8 -- -- -- -- 38. LP ( 1) O 10 -- -- 104.8 104.3 -- -- -- -- 39. LP ( 2) O 10 -- -- 68.5 15.2 -- -- -- -- 40. LP ( 1) O 11 -- -- 80.3 242.8 -- -- -- -- 41. LP ( 2) O 11 -- -- 96.9 336.4 -- -- -- -- 42. LP ( 1) O 14 -- -- 27.6 314.8 -- -- -- -- 43. LP ( 2) O 14 -- -- 111.2 6.4 -- -- -- -- 187. BD*( 1) C 7 - O 8 91.4 120.7 89.7 129.9 9.3 89.3 296.9 4.0 189. BD*( 2) C 7 - O 11 80.8 248.1 11.1 33.3 89.9 168.6 208.9 89.6 190. BD*( 1) O 8 - C 9 82.2 50.7 82.3 54.9 4.2 101.4 221.6 9.7 192. BD*( 2) C 9 - O 10 103.1 99.4 155.2 339.3 89.9 25.4 161.5 89.5 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 / 65. RY*( 2) C 3 1.29 1.44 0.039 1. BD ( 1) C 1 - C 2 / 94. RY*( 1) C 6 1.02 1.59 0.036 1. BD ( 1) C 1 - C 2 /156. RY*( 1) O 14 0.65 1.78 0.030 1. BD ( 1) C 1 - C 2 /171. BD*( 1) C 1 - C 6 0.51 0.95 0.020 1. BD ( 1) C 1 - C 2 /173. BD*( 1) C 1 - H 18 0.69 1.05 0.024 1. BD ( 1) C 1 - C 2 /174. BD*( 1) C 2 - C 3 1.32 1.24 0.036 1. BD ( 1) C 1 - C 2 /178. BD*( 1) C 3 - H 16 5.58 1.06 0.069 1. BD ( 1) C 1 - C 2 /185. BD*( 1) C 6 - C 7 4.54 0.99 0.061 2. BD ( 1) C 1 - C 6 / 54. RY*( 1) C 2 1.33 1.37 0.038 2. BD ( 1) C 1 - C 6 /104. RY*( 1) C 7 0.66 1.33 0.026 2. BD ( 1) C 1 - C 6 /173. BD*( 1) C 1 - H 18 0.74 1.06 0.025 2. BD ( 1) C 1 - C 6 /175. BD*( 2) C 2 - C 3 2.48 0.67 0.036 2. BD ( 1) C 1 - C 6 /176. BD*( 1) C 2 - H 17 1.09 1.07 0.031 2. BD ( 1) C 1 - C 6 /181. BD*( 1) C 4 - H 15 0.56 1.06 0.022 2. BD ( 1) C 1 - C 6 /182. BD*( 1) C 5 - C 6 1.05 0.94 0.028 2. BD ( 1) C 1 - C 6 /183. BD*( 1) C 5 - C 9 1.39 1.00 0.034 2. BD ( 1) C 1 - C 6 /185. BD*( 1) C 6 - C 7 1.79 1.00 0.038 2. BD ( 1) C 1 - C 6 /187. BD*( 1) C 7 - O 8 1.10 0.92 0.029 3. BD ( 1) C 1 - O 14 / 74. RY*( 1) C 4 2.09 1.49 0.050 3. BD ( 1) C 1 - O 14 / 79. RY*( 6) C 4 0.57 2.86 0.036 3. BD ( 1) C 1 - O 14 /175. BD*( 2) C 2 - C 3 0.58 0.83 0.020 3. BD ( 1) C 1 - O 14 /176. BD*( 1) C 2 - H 17 1.83 1.23 0.042 3. BD ( 1) C 1 - O 14 /181. BD*( 1) C 4 - H 15 2.33 1.22 0.048 3. BD ( 1) C 1 - O 14 /183. BD*( 1) C 5 - C 9 0.55 1.16 0.023 3. BD ( 1) C 1 - O 14 /185. BD*( 1) C 6 - C 7 0.53 1.16 0.023 3. BD ( 1) C 1 - O 14 /186. BD*( 1) C 6 - H 12 0.97 1.17 0.030 4. BD ( 1) C 1 - H 18 /174. BD*( 1) C 2 - C 3 1.28 1.16 0.034 4. BD ( 1) C 1 - H 18 /180. BD*( 1) C 4 - O 14 2.04 0.81 0.036 4. BD ( 1) C 1 - H 18 /182. BD*( 1) C 5 - C 6 0.76 0.85 0.023 5. BD ( 1) C 2 - C 3 / 44. RY*( 1) C 1 0.97 1.43 0.033 5. BD ( 1) C 2 - C 3 / 74. RY*( 1) C 4 0.93 1.43 0.033 5. BD ( 1) C 2 - C 3 /170. BD*( 1) C 1 - C 2 0.90 1.10 0.028 5. BD ( 1) C 2 - C 3 /172. BD*( 1) C 1 - O 14 0.95 1.01 0.028 5. BD ( 1) C 2 - C 3 /173. BD*( 1) C 1 - H 18 2.11 1.16 0.044 5. BD ( 1) C 2 - C 3 /176. BD*( 1) C 2 - H 17 1.66 1.17 0.039 5. BD ( 1) C 2 - C 3 /177. BD*( 1) C 3 - C 4 0.96 1.12 0.029 5. BD ( 1) C 2 - C 3 /178. BD*( 1) C 3 - H 16 1.71 1.17 0.040 5. BD ( 1) C 2 - C 3 /180. BD*( 1) C 4 - O 14 1.08 0.99 0.029 5. BD ( 1) C 2 - C 3 /181. BD*( 1) C 4 - H 15 1.75 1.16 0.040 6. BD ( 2) C 2 - C 3 /171. BD*( 1) C 1 - C 6 2.26 0.62 0.034 6. BD ( 2) C 2 - C 3 /172. BD*( 1) C 1 - O 14 1.53 0.57 0.026 6. BD ( 2) C 2 - C 3 /179. BD*( 1) C 4 - C 5 4.88 0.64 0.050 6. BD ( 2) C 2 - C 3 /180. BD*( 1) C 4 - O 14 1.77 0.55 0.028 6. BD ( 2) C 2 - C 3 /181. BD*( 1) C 4 - H 15 0.58 0.72 0.018 6. BD ( 2) C 2 - C 3 /185. BD*( 1) C 6 - C 7 1.50 0.66 0.028 7. BD ( 1) C 2 - H 17 / 46. RY*( 3) C 1 0.59 2.02 0.031 7. BD ( 1) C 2 - H 17 / 64. RY*( 1) C 3 0.91 1.74 0.036 7. BD ( 1) C 2 - H 17 /172. BD*( 1) C 1 - O 14 0.58 0.83 0.020 7. BD ( 1) C 2 - H 17 /174. BD*( 1) C 2 - C 3 1.90 1.17 0.042 7. BD ( 1) C 2 - H 17 /177. BD*( 1) C 3 - C 4 2.56 0.94 0.044 8. BD ( 1) C 3 - C 4 / 54. RY*( 1) C 2 0.86 1.37 0.031 8. BD ( 1) C 3 - C 4 / 56. RY*( 3) C 2 0.60 1.33 0.025 8. BD ( 1) C 3 - C 4 / 84. RY*( 1) C 5 0.85 1.61 0.033 8. BD ( 1) C 3 - C 4 / 85. RY*( 2) C 5 0.75 1.44 0.029 8. BD ( 1) C 3 - C 4 /173. BD*( 1) C 1 - H 18 0.72 1.06 0.025 8. BD ( 1) C 3 - C 4 /174. BD*( 1) C 2 - C 3 1.44 1.25 0.038 8. BD ( 1) C 3 - C 4 /176. BD*( 1) C 2 - H 17 5.45 1.07 0.068 8. BD ( 1) C 3 - C 4 /179. BD*( 1) C 4 - C 5 0.50 0.98 0.020 8. BD ( 1) C 3 - C 4 /181. BD*( 1) C 4 - H 15 0.66 1.06 0.024 8. BD ( 1) C 3 - C 4 /184. BD*( 1) C 5 - H 13 1.35 1.02 0.033 9. BD ( 1) C 3 - H 16 / 55. RY*( 2) C 2 1.07 1.86 0.040 9. BD ( 1) C 3 - H 16 / 75. RY*( 2) C 4 0.54 1.91 0.029 9. BD ( 1) C 3 - H 16 /170. BD*( 1) C 1 - C 2 2.44 0.92 0.042 9. BD ( 1) C 3 - H 16 /174. BD*( 1) C 2 - C 3 1.88 1.16 0.042 9. BD ( 1) C 3 - H 16 /180. BD*( 1) C 4 - O 14 0.71 0.81 0.021 10. BD ( 1) C 4 - C 5 / 65. RY*( 2) C 3 0.56 1.46 0.026 10. BD ( 1) C 4 - C 5 /124. RY*( 1) C 9 0.71 1.33 0.027 10. BD ( 1) C 4 - C 5 /156. RY*( 1) O 14 0.65 1.80 0.031 10. BD ( 1) C 4 - C 5 /175. BD*( 2) C 2 - C 3 1.59 0.68 0.029 10. BD ( 1) C 4 - C 5 /177. BD*( 1) C 3 - C 4 0.52 1.03 0.021 10. BD ( 1) C 4 - C 5 /178. BD*( 1) C 3 - H 16 0.53 1.08 0.021 10. BD ( 1) C 4 - C 5 /181. BD*( 1) C 4 - H 15 0.67 1.06 0.024 10. BD ( 1) C 4 - C 5 /182. BD*( 1) C 5 - C 6 1.07 0.95 0.028 10. BD ( 1) C 4 - C 5 /183. BD*( 1) C 5 - C 9 1.95 1.01 0.040 10. BD ( 1) C 4 - C 5 /184. BD*( 1) C 5 - H 13 0.52 1.02 0.021 10. BD ( 1) C 4 - C 5 /185. BD*( 1) C 6 - C 7 1.33 1.00 0.033 10. BD ( 1) C 4 - C 5 /190. BD*( 1) O 8 - C 9 1.07 0.93 0.029 11. BD ( 1) C 4 - O 14 / 44. RY*( 1) C 1 1.30 1.47 0.039 11. BD ( 1) C 4 - O 14 / 48. RY*( 5) C 1 0.60 2.69 0.036 11. BD ( 1) C 4 - O 14 /173. BD*( 1) C 1 - H 18 2.95 1.20 0.053 11. BD ( 1) C 4 - O 14 /175. BD*( 2) C 2 - C 3 0.64 0.82 0.020 11. BD ( 1) C 4 - O 14 /178. BD*( 1) C 3 - H 16 1.77 1.21 0.041 11. BD ( 1) C 4 - O 14 /182. BD*( 1) C 5 - C 6 0.51 1.08 0.021 11. BD ( 1) C 4 - O 14 /183. BD*( 1) C 5 - C 9 4.73 1.14 0.067 12. BD ( 1) C 4 - H 15 / 85. RY*( 2) C 5 0.52 1.34 0.024 12. BD ( 1) C 4 - H 15 /157. RY*( 2) O 14 0.57 1.70 0.028 12. BD ( 1) C 4 - H 15 /172. BD*( 1) C 1 - O 14 2.06 0.81 0.036 12. BD ( 1) C 4 - H 15 /174. BD*( 1) C 2 - C 3 1.31 1.15 0.035 12. BD ( 1) C 4 - H 15 /175. BD*( 2) C 2 - C 3 0.70 0.58 0.018 12. BD ( 1) C 4 - H 15 /182. BD*( 1) C 5 - C 6 1.40 0.84 0.031 13. BD ( 1) C 5 - C 6 / 44. RY*( 1) C 1 0.63 1.30 0.026 13. BD ( 1) C 5 - C 6 / 75. RY*( 2) C 4 1.13 1.97 0.043 13. BD ( 1) C 5 - C 6 /106. RY*( 3) C 7 1.12 1.92 0.042 13. BD ( 1) C 5 - C 6 /126. RY*( 3) C 9 1.04 1.92 0.041 13. BD ( 1) C 5 - C 6 /171. BD*( 1) C 1 - C 6 0.85 0.93 0.025 13. BD ( 1) C 5 - C 6 /172. BD*( 1) C 1 - O 14 2.25 0.88 0.040 13. BD ( 1) C 5 - C 6 /173. BD*( 1) C 1 - H 18 2.57 1.03 0.047 13. BD ( 1) C 5 - C 6 /179. BD*( 1) C 4 - C 5 1.04 0.95 0.028 13. BD ( 1) C 5 - C 6 /180. BD*( 1) C 4 - O 14 1.96 0.86 0.037 13. BD ( 1) C 5 - C 6 /181. BD*( 1) C 4 - H 15 3.02 1.03 0.050 13. BD ( 1) C 5 - C 6 /183. BD*( 1) C 5 - C 9 0.71 0.97 0.024 13. BD ( 1) C 5 - C 6 /185. BD*( 1) C 6 - C 7 0.86 0.97 0.026 13. BD ( 1) C 5 - C 6 /186. BD*( 1) C 6 - H 12 0.62 0.98 0.022 13. BD ( 1) C 5 - C 6 /187. BD*( 1) C 7 - O 8 1.55 0.89 0.033 13. BD ( 1) C 5 - C 6 /188. BD*( 1) C 7 - O 11 5.40 1.18 0.072 13. BD ( 1) C 5 - C 6 /189. BD*( 2) C 7 - O 11 4.23 0.59 0.046 13. BD ( 1) C 5 - C 6 /190. BD*( 1) O 8 - C 9 1.41 0.89 0.032 13. BD ( 1) C 5 - C 6 /191. BD*( 1) C 9 - O 10 4.95 1.18 0.069 13. BD ( 1) C 5 - C 6 /192. BD*( 2) C 9 - O 10 4.16 0.59 0.045 14. BD ( 1) C 5 - C 9 / 74. RY*( 1) C 4 0.72 1.38 0.028 14. BD ( 1) C 5 - C 9 / 96. RY*( 3) C 6 0.77 1.88 0.034 14. BD ( 1) C 5 - C 9 /134. RY*( 1) O 10 1.40 1.92 0.046 14. BD ( 1) C 5 - C 9 /171. BD*( 1) C 1 - C 6 2.36 1.01 0.044 14. BD ( 1) C 5 - C 9 /179. BD*( 1) C 4 - C 5 1.38 1.03 0.034 14. BD ( 1) C 5 - C 9 /182. BD*( 1) C 5 - C 6 0.89 0.99 0.026 14. BD ( 1) C 5 - C 9 /188. BD*( 1) C 7 - O 11 0.63 1.26 0.025 14. BD ( 1) C 5 - C 9 /191. BD*( 1) C 9 - O 10 1.23 1.26 0.035 15. BD ( 1) C 5 - H 13 / 74. RY*( 1) C 4 0.61 1.22 0.025 15. BD ( 1) C 5 - H 13 / 94. RY*( 1) C 6 0.58 1.49 0.027 15. BD ( 1) C 5 - H 13 /177. BD*( 1) C 3 - C 4 3.24 0.91 0.049 15. BD ( 1) C 5 - H 13 /179. BD*( 1) C 4 - C 5 0.54 0.87 0.019 15. BD ( 1) C 5 - H 13 /180. BD*( 1) C 4 - O 14 1.66 0.79 0.032 15. BD ( 1) C 5 - H 13 /182. BD*( 1) C 5 - C 6 0.76 0.83 0.023 15. BD ( 1) C 5 - H 13 /186. BD*( 1) C 6 - H 12 3.03 0.90 0.047 15. BD ( 1) C 5 - H 13 /189. BD*( 2) C 7 - O 11 1.47 0.51 0.025 15. BD ( 1) C 5 - H 13 /191. BD*( 1) C 9 - O 10 2.46 1.10 0.047 15. BD ( 1) C 5 - H 13 /192. BD*( 2) C 9 - O 10 6.35 0.51 0.052 16. BD ( 1) C 6 - C 7 / 46. RY*( 3) C 1 0.59 2.14 0.032 16. BD ( 1) C 6 - C 7 / 86. RY*( 3) C 5 0.64 1.80 0.031 16. BD ( 1) C 6 - C 7 /144. RY*( 1) O 11 1.41 1.91 0.047 16. BD ( 1) C 6 - C 7 /171. BD*( 1) C 1 - C 6 1.45 1.01 0.034 16. BD ( 1) C 6 - C 7 /179. BD*( 1) C 4 - C 5 2.62 1.02 0.046 16. BD ( 1) C 6 - C 7 /182. BD*( 1) C 5 - C 6 1.08 0.98 0.029 16. BD ( 1) C 6 - C 7 /188. BD*( 1) C 7 - O 11 1.19 1.26 0.034 16. BD ( 1) C 6 - C 7 /191. BD*( 1) C 9 - O 10 0.57 1.25 0.024 17. BD ( 1) C 6 - H 12 / 84. RY*( 1) C 5 0.61 1.50 0.027 17. BD ( 1) C 6 - H 12 /172. BD*( 1) C 1 - O 14 1.00 0.80 0.025 17. BD ( 1) C 6 - H 12 /173. BD*( 1) C 1 - H 18 0.70 0.95 0.023 17. BD ( 1) C 6 - H 12 /175. BD*( 2) C 2 - C 3 0.60 0.57 0.017 17. BD ( 1) C 6 - H 12 /182. BD*( 1) C 5 - C 6 0.65 0.83 0.021 17. BD ( 1) C 6 - H 12 /184. BD*( 1) C 5 - H 13 2.74 0.91 0.045 17. BD ( 1) C 6 - H 12 /188. BD*( 1) C 7 - O 11 2.33 1.11 0.046 17. BD ( 1) C 6 - H 12 /189. BD*( 2) C 7 - O 11 6.37 0.51 0.053 17. BD ( 1) C 6 - H 12 /192. BD*( 2) C 9 - O 10 1.13 0.51 0.022 18. BD ( 1) C 7 - O 8 /125. RY*( 2) C 9 1.59 2.02 0.051 18. BD ( 1) C 7 - O 8 /171. BD*( 1) C 1 - C 6 2.53 1.24 0.050 18. BD ( 1) C 7 - O 8 /179. BD*( 1) C 4 - C 5 0.63 1.25 0.025 18. BD ( 1) C 7 - O 8 /191. BD*( 1) C 9 - O 10 4.25 1.48 0.071 19. BD ( 1) C 7 - O 11 /104. RY*( 1) C 7 1.60 1.81 0.048 19. BD ( 1) C 7 - O 11 /185. BD*( 1) C 6 - C 7 1.01 1.48 0.035 19. BD ( 1) C 7 - O 11 /190. BD*( 1) O 8 - C 9 0.93 1.40 0.033 20. BD ( 2) C 7 - O 11 /182. BD*( 1) C 5 - C 6 0.54 0.71 0.018 20. BD ( 2) C 7 - O 11 /186. BD*( 1) C 6 - H 12 1.34 0.78 0.029 20. BD ( 2) C 7 - O 11 /189. BD*( 2) C 7 - O 11 0.54 0.39 0.013 21. BD ( 1) O 8 - C 9 /105. RY*( 2) C 7 1.66 2.01 0.052 21. BD ( 1) O 8 - C 9 /171. BD*( 1) C 1 - C 6 0.51 1.24 0.023 21. BD ( 1) O 8 - C 9 /179. BD*( 1) C 4 - C 5 2.68 1.25 0.052 21. BD ( 1) O 8 - C 9 /188. BD*( 1) C 7 - O 11 4.16 1.49 0.070 22. BD ( 1) C 9 - O 10 /124. RY*( 1) C 9 1.59 1.80 0.048 22. BD ( 1) C 9 - O 10 /183. BD*( 1) C 5 - C 9 1.07 1.48 0.036 22. BD ( 1) C 9 - O 10 /187. BD*( 1) C 7 - O 8 0.92 1.40 0.033 23. BD ( 2) C 9 - O 10 /182. BD*( 1) C 5 - C 6 0.65 0.71 0.019 23. BD ( 2) C 9 - O 10 /184. BD*( 1) C 5 - H 13 1.39 0.79 0.030 23. BD ( 2) C 9 - O 10 /192. BD*( 2) C 9 - O 10 0.50 0.39 0.013 24. CR ( 1) C 1 / 95. RY*( 2) C 6 0.73 11.01 0.080 24. CR ( 1) C 1 /172. BD*( 1) C 1 - O 14 0.73 10.42 0.078 24. CR ( 1) C 1 /176. BD*( 1) C 2 - H 17 0.61 10.58 0.072 24. CR ( 1) C 1 /180. BD*( 1) C 4 - O 14 0.78 10.41 0.081 24. CR ( 1) C 1 /185. BD*( 1) C 6 - C 7 0.93 10.51 0.090 25. CR ( 1) C 2 / 65. RY*( 2) C 3 1.07 10.88 0.096 25. CR ( 1) C 2 / 66. RY*( 3) C 3 1.27 10.85 0.105 25. CR ( 1) C 2 /168. RY*( 1) H 17 0.53 10.60 0.067 25. CR ( 1) C 2 /174. BD*( 1) C 2 - C 3 1.38 10.69 0.109 25. CR ( 1) C 2 /178. BD*( 1) C 3 - H 16 1.17 10.51 0.100 26. CR ( 1) C 3 / 54. RY*( 1) C 2 1.08 10.80 0.096 26. CR ( 1) C 3 / 56. RY*( 3) C 2 1.57 10.76 0.116 26. CR ( 1) C 3 / 74. RY*( 1) C 4 0.56 10.76 0.070 26. CR ( 1) C 3 /167. RY*( 1) H 16 0.52 10.60 0.066 26. CR ( 1) C 3 /174. BD*( 1) C 2 - C 3 1.33 10.68 0.107 26. CR ( 1) C 3 /176. BD*( 1) C 2 - H 17 1.22 10.50 0.102 27. CR ( 1) C 4 / 65. RY*( 2) C 3 0.67 10.96 0.076 27. CR ( 1) C 4 / 86. RY*( 3) C 5 0.67 11.27 0.078 27. CR ( 1) C 4 /172. BD*( 1) C 1 - O 14 0.77 10.42 0.080 27. CR ( 1) C 4 /178. BD*( 1) C 3 - H 16 0.58 10.58 0.070 27. CR ( 1) C 4 /180. BD*( 1) C 4 - O 14 0.50 10.40 0.065 27. CR ( 1) C 4 /183. BD*( 1) C 5 - C 9 1.12 10.51 0.099 28. CR ( 1) C 5 / 76. RY*( 3) C 4 0.91 11.38 0.091 28. CR ( 1) C 5 / 95. RY*( 2) C 6 0.61 10.96 0.073 28. CR ( 1) C 5 /124. RY*( 1) C 9 0.59 10.79 0.071 28. CR ( 1) C 5 /125. RY*( 2) C 9 0.94 11.21 0.092 28. CR ( 1) C 5 /182. BD*( 1) C 5 - C 6 0.62 10.40 0.072 28. CR ( 1) C 5 /191. BD*( 1) C 9 - O 10 1.17 10.68 0.100 29. CR ( 1) C 6 / 45. RY*( 2) C 1 1.28 11.02 0.106 29. CR ( 1) C 6 / 85. RY*( 2) C 5 1.03 10.90 0.095 29. CR ( 1) C 6 /104. RY*( 1) C 7 0.58 10.79 0.071 29. CR ( 1) C 6 /105. RY*( 2) C 7 1.01 11.19 0.095 29. CR ( 1) C 6 /182. BD*( 1) C 5 - C 6 0.67 10.40 0.075 29. CR ( 1) C 6 /188. BD*( 1) C 7 - O 11 1.14 10.67 0.099 30. CR ( 1) C 7 / 94. RY*( 1) C 6 0.57 11.20 0.072 30. CR ( 1) C 7 / 96. RY*( 3) C 6 0.61 11.43 0.074 30. CR ( 1) C 7 /171. BD*( 1) C 1 - C 6 0.96 10.56 0.091 30. CR ( 1) C 7 /185. BD*( 1) C 6 - C 7 0.56 10.60 0.070 30. CR ( 1) C 7 /187. BD*( 1) C 7 - O 8 0.82 10.52 0.086 30. CR ( 1) C 7 /190. BD*( 1) O 8 - C 9 0.76 10.52 0.082 31. CR ( 1) O 8 /105. RY*( 2) C 7 2.19 20.12 0.188 31. CR ( 1) O 8 /125. RY*( 2) C 9 2.16 20.13 0.187 31. CR ( 1) O 8 /191. BD*( 1) C 9 - O 10 0.50 19.60 0.089 32. CR ( 1) C 9 / 84. RY*( 1) C 5 0.82 11.20 0.086 32. CR ( 1) C 9 /179. BD*( 1) C 4 - C 5 0.94 10.58 0.090 32. CR ( 1) C 9 /183. BD*( 1) C 5 - C 9 0.57 10.60 0.071 32. CR ( 1) C 9 /187. BD*( 1) C 7 - O 8 0.76 10.52 0.082 32. CR ( 1) C 9 /190. BD*( 1) O 8 - C 9 0.78 10.52 0.084 33. CR ( 1) O 10 /124. RY*( 1) C 9 6.56 19.59 0.321 33. CR ( 1) O 10 /183. BD*( 1) C 5 - C 9 0.68 19.27 0.104 33. CR ( 1) O 10 /190. BD*( 1) O 8 - C 9 0.87 19.19 0.119 34. CR ( 1) O 11 /104. RY*( 1) C 7 6.62 19.59 0.323 34. CR ( 1) O 11 /185. BD*( 1) C 6 - C 7 0.66 19.26 0.103 34. CR ( 1) O 11 /187. BD*( 1) C 7 - O 8 0.87 19.18 0.119 35. CR ( 1) O 14 / 44. RY*( 1) C 1 1.60 19.64 0.158 35. CR ( 1) O 14 / 74. RY*( 1) C 4 1.45 19.64 0.151 36. LP ( 1) O 8 /105. RY*( 2) C 7 2.74 1.70 0.061 36. LP ( 1) O 8 /125. RY*( 2) C 9 2.68 1.72 0.061 36. LP ( 1) O 8 /183. BD*( 1) C 5 - C 9 3.73 0.97 0.054 36. LP ( 1) O 8 /185. BD*( 1) C 6 - C 7 3.89 0.96 0.055 36. LP ( 1) O 8 /188. BD*( 1) C 7 - O 11 0.52 1.18 0.022 36. LP ( 1) O 8 /189. BD*( 2) C 7 - O 11 1.09 0.59 0.023 36. LP ( 1) O 8 /191. BD*( 1) C 9 - O 10 0.51 1.18 0.022 36. LP ( 1) O 8 /192. BD*( 2) C 9 - O 10 1.03 0.59 0.023 37. LP ( 2) O 8 /108. RY*( 5) C 7 0.64 2.55 0.039 37. LP ( 2) O 8 /128. RY*( 5) C 9 0.63 2.53 0.038 37. LP ( 2) O 8 /183. BD*( 1) C 5 - C 9 0.55 0.72 0.019 37. LP ( 2) O 8 /185. BD*( 1) C 6 - C 7 0.62 0.72 0.020 37. LP ( 2) O 8 /188. BD*( 1) C 7 - O 11 1.01 0.93 0.029 37. LP ( 2) O 8 /189. BD*( 2) C 7 - O 11 33.82 0.34 0.098 37. LP ( 2) O 8 /191. BD*( 1) C 9 - O 10 0.98 0.93 0.029 37. LP ( 2) O 8 /192. BD*( 2) C 9 - O 10 34.54 0.34 0.098 38. LP ( 1) O 10 /124. RY*( 1) C 9 17.73 1.39 0.141 38. LP ( 1) O 10 /183. BD*( 1) C 5 - C 9 3.30 1.07 0.054 38. LP ( 1) O 10 /190. BD*( 1) O 8 - C 9 2.10 0.99 0.042 39. LP ( 2) O 10 /125. RY*( 2) C 9 1.47 1.40 0.042 39. LP ( 2) O 10 /127. RY*( 4) C 9 0.64 2.22 0.035 39. LP ( 2) O 10 /128. RY*( 5) C 9 0.81 2.46 0.042 39. LP ( 2) O 10 /129. RY*( 6) C 9 0.53 2.01 0.030 39. LP ( 2) O 10 /139. RY*( 6) O 10 0.76 2.24 0.038 39. LP ( 2) O 10 /183. BD*( 1) C 5 - C 9 18.38 0.65 0.100 39. LP ( 2) O 10 /190. BD*( 1) O 8 - C 9 40.07 0.57 0.136 40. LP ( 1) O 11 /104. RY*( 1) C 7 17.90 1.40 0.141 40. LP ( 1) O 11 /185. BD*( 1) C 6 - C 7 3.27 1.07 0.053 40. LP ( 1) O 11 /187. BD*( 1) C 7 - O 8 2.07 0.99 0.041 41. LP ( 2) O 11 /105. RY*( 2) C 7 1.47 1.38 0.042 41. LP ( 2) O 11 /107. RY*( 4) C 7 0.65 2.17 0.035 41. LP ( 2) O 11 /108. RY*( 5) C 7 0.82 2.48 0.042 41. LP ( 2) O 11 /109. RY*( 6) C 7 0.57 2.01 0.032 41. LP ( 2) O 11 /149. RY*( 6) O 11 0.75 2.25 0.038 41. LP ( 2) O 11 /185. BD*( 1) C 6 - C 7 18.48 0.64 0.100 41. LP ( 2) O 11 /187. BD*( 1) C 7 - O 8 40.14 0.56 0.136 42. LP ( 1) O 14 / 44. RY*( 1) C 1 3.47 1.32 0.061 42. LP ( 1) O 14 / 74. RY*( 1) C 4 2.78 1.32 0.054 42. LP ( 1) O 14 / 75. RY*( 2) C 4 0.64 1.99 0.032 42. LP ( 1) O 14 /170. BD*( 1) C 1 - C 2 0.59 0.99 0.022 42. LP ( 1) O 14 /171. BD*( 1) C 1 - C 6 1.16 0.95 0.030 42. LP ( 1) O 14 /173. BD*( 1) C 1 - H 18 0.69 1.05 0.024 42. LP ( 1) O 14 /177. BD*( 1) C 3 - C 4 0.88 1.01 0.027 42. LP ( 1) O 14 /181. BD*( 1) C 4 - H 15 0.86 1.05 0.027 43. LP ( 2) O 14 / 47. RY*( 4) C 1 1.35 2.08 0.048 43. LP ( 2) O 14 / 76. RY*( 3) C 4 0.69 1.59 0.030 43. LP ( 2) O 14 / 77. RY*( 4) C 4 1.10 1.83 0.041 43. LP ( 2) O 14 /170. BD*( 1) C 1 - C 2 4.08 0.67 0.047 43. LP ( 2) O 14 /171. BD*( 1) C 1 - C 6 6.05 0.63 0.056 43. LP ( 2) O 14 /177. BD*( 1) C 3 - C 4 3.17 0.69 0.042 43. LP ( 2) O 14 /179. BD*( 1) C 4 - C 5 3.75 0.65 0.044 43. LP ( 2) O 14 /183. BD*( 1) C 5 - C 9 2.40 0.67 0.036 187. BD*( 1) C 7 - O 8 /105. RY*( 2) C 7 1.88 0.81 0.135 187. BD*( 1) C 7 - O 8 /120. RY*( 7) O 8 1.00 1.20 0.124 187. BD*( 1) C 7 - O 8 /171. BD*( 1) C 1 - C 6 7.98 0.05 0.058 187. BD*( 1) C 7 - O 8 /182. BD*( 1) C 5 - C 6 3.51 0.02 0.028 187. BD*( 1) C 7 - O 8 /183. BD*( 1) C 5 - C 9 2.24 0.08 0.038 187. BD*( 1) C 7 - O 8 /188. BD*( 1) C 7 - O 11 1.58 0.29 0.072 189. BD*( 2) C 7 - O 11 /186. BD*( 1) C 6 - H 12 0.57 0.39 0.043 190. BD*( 1) O 8 - C 9 /120. RY*( 7) O 8 0.93 1.20 0.120 190. BD*( 1) O 8 - C 9 /125. RY*( 2) C 9 1.96 0.83 0.139 190. BD*( 1) O 8 - C 9 /130. RY*( 7) C 9 0.58 1.83 0.117 190. BD*( 1) O 8 - C 9 /171. BD*( 1) C 1 - C 6 0.50 0.04 0.014 190. BD*( 1) O 8 - C 9 /179. BD*( 1) C 4 - C 5 6.43 0.06 0.060 190. BD*( 1) O 8 - C 9 /182. BD*( 1) C 5 - C 6 4.26 0.02 0.029 190. BD*( 1) O 8 - C 9 /185. BD*( 1) C 6 - C 7 2.24 0.08 0.037 190. BD*( 1) O 8 - C 9 /191. BD*( 1) C 9 - O 10 1.63 0.29 0.072 192. BD*( 2) C 9 - O 10 /184. BD*( 1) C 5 - H 13 0.61 0.40 0.045 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H6O4) 1. BD ( 1) C 1 - C 2 1.97458 -0.62665 178(v),185(v),174(g),65(v) 94(v),173(g),156(v),171(g) 2. BD ( 1) C 1 - C 6 1.97158 -0.63660 175(v),185(g),183(v),54(v) 187(v),176(v),182(g),173(g) 104(v),181(r) 3. BD ( 1) C 1 - O 14 1.98331 -0.79901 181(v),74(v),176(v),186(v) 175(v),79(v),183(r),185(v) 4. BD ( 1) C 1 - H 18 1.98504 -0.54654 180(v),174(v),182(v) 5. BD ( 1) C 2 - C 3 1.98085 -0.73620 173(v),181(v),178(g),176(g) 180(v),44(v),177(g),172(v) 74(v),170(g) 6. BD ( 2) C 2 - C 3 1.94867 -0.29550 179(v),171(v),180(v),172(v) 185(r),181(v) 7. BD ( 1) C 2 - H 17 1.98581 -0.55814 177(v),174(g),64(v),46(v) 172(v) 8. BD ( 1) C 3 - C 4 1.97954 -0.64104 176(v),174(g),184(v),54(v) 84(v),85(v),173(r),181(g) 56(v),179(g) 9. BD ( 1) C 3 - H 16 1.98555 -0.55231 170(v),174(g),55(v),180(v) 75(v) 10. BD ( 1) C 4 - C 5 1.97144 -0.64452 183(g),175(v),185(v),190(v) 182(g),124(v),181(g),156(v) 65(v),178(v),184(g),177(g) 11. BD ( 1) C 4 - O 14 1.97571 -0.77995 183(v),173(v),178(v),44(v) 175(v),48(v),182(v) 12. BD ( 1) C 4 - H 15 1.98181 -0.54090 172(v),182(v),174(v),175(v) 157(v),85(v) 13. BD ( 1) C 5 - C 6 1.91858 -0.60618 188(v),191(v),189(v),192(v) 181(v),173(v),172(v),180(v) 187(v),190(v),75(v),106(v) 126(v),179(g),171(g),185(g) 183(g),44(v),186(g) 14. BD ( 1) C 5 - C 9 1.97999 -0.68670 171(v),134(v),179(g),191(g) 182(g),96(v),74(v),188(r) 15. BD ( 1) C 5 - H 13 1.94792 -0.52722 192(v),177(v),186(v),191(v) 180(v),189(r),182(g),74(v) 94(v),179(g) 16. BD ( 1) C 6 - C 7 1.97874 -0.67974 179(v),171(g),144(v),188(g) 182(g),86(v),46(v),191(r) 17. BD ( 1) C 6 - H 12 1.95307 -0.53191 189(v),184(v),188(v),192(r) 172(v),173(v),182(g),84(v) 175(r) 18. BD ( 1) C 7 - O 8 1.98509 -0.90918 191(v),171(v),125(v),179(r) 19. BD ( 1) C 7 - O 11 1.99681 -1.11622 104(g),185(g),190(v) 20. BD ( 2) C 7 - O 11 1.99077 -0.40633 186(v),189(g),182(v) 21. BD ( 1) O 8 - C 9 1.98540 -0.91037 188(v),179(v),105(v),171(r) 22. BD ( 1) C 9 - O 10 1.99672 -1.11782 124(g),183(g),187(v) 23. BD ( 2) C 9 - O 10 1.99044 -0.40842 184(v),182(v),192(g) 24. CR ( 1) C 1 1.99905 -10.14858 185(v),180(v),95(v),172(g) 176(v) 25. CR ( 1) C 2 1.99897 -10.07392 174(g),66(v),178(v),65(v) 168(v) 26. CR ( 1) C 3 1.99895 -10.07016 56(v),174(g),176(v),54(v) 74(v),167(v) 27. CR ( 1) C 4 1.99910 -10.14633 183(v),172(v),86(v),65(v) 178(v),180(g) 28. CR ( 1) C 5 1.99901 -10.10032 191(v),125(v),76(v),182(g) 95(v),124(v) 29. CR ( 1) C 6 1.99903 -10.09877 45(v),188(v),85(v),105(v) 182(g),104(v) 30. CR ( 1) C 7 1.99925 -10.23488 171(v),187(g),190(v),96(v) 185(g),94(v) 31. CR ( 1) O 8 1.99969 -19.02224 105(v),125(v),191(v) 32. CR ( 1) C 9 1.99924 -10.23595 179(v),190(g),84(v),187(v) 183(g) 33. CR ( 1) O 10 1.99978 -18.90570 124(v),190(v),183(v) 34. CR ( 1) O 11 1.99978 -18.90283 104(v),187(v),185(v) 35. CR ( 1) O 14 1.99984 -18.94880 44(v),74(v) 36. LP ( 1) O 8 1.95978 -0.60417 185(v),183(v),105(v),125(v) 189(v),192(v),188(v) 37. LP ( 2) O 8 1.75000 -0.35723 192(v),189(v),188(v),191(v) 108(v),128(v),185(v),183(v) 38. LP ( 1) O 10 1.97596 -0.70908 124(v),183(v),190(v) 39. LP ( 2) O 10 1.83097 -0.28467 190(v),183(v),125(v),128(v) 139(g),127(v),129(v) 40. LP ( 1) O 11 1.97575 -0.70627 104(v),185(v),187(v) 41. LP ( 2) O 11 1.83002 -0.28255 187(v),185(v),105(v),108(v) 149(g),107(v),109(v) 42. LP ( 1) O 14 1.97068 -0.62598 44(v),74(v),171(v),177(v) 181(v),173(v),75(v),170(v) 43. LP ( 2) O 14 1.92583 -0.30705 171(v),170(v),179(v),177(v) 183(r),47(v),77(v),76(v) 44. RY*( 1) C 1 0.00592 0.69387 45. RY*( 2) C 1 0.00329 0.92544 46. RY*( 3) C 1 0.00279 1.46381 47. RY*( 4) C 1 0.00150 1.77597 48. RY*( 5) C 1 0.00085 1.91264 49. RY*( 6) C 1 0.00077 1.77499 50. RY*( 7) C 1 0.00053 1.98996 51. RY*( 8) C 1 0.00016 2.18097 52. RY*( 9) C 1 0.00007 2.20609 53. RY*( 10) C 1 0.00003 4.04793 54. RY*( 1) C 2 0.00282 0.73262 55. RY*( 2) C 2 0.00268 1.31175 56. RY*( 3) C 2 0.00171 0.69279 57. RY*( 4) C 2 0.00093 1.07272 58. RY*( 5) C 2 0.00015 2.02428 59. RY*( 6) C 2 0.00006 2.16874 60. RY*( 7) C 2 0.00003 2.18225 61. RY*( 8) C 2 0.00003 2.17037 62. RY*( 9) C 2 0.00002 2.09651 63. RY*( 10) C 2 0.00001 3.83039 64. RY*( 1) C 3 0.00275 1.18483 65. RY*( 2) C 3 0.00220 0.81094 66. RY*( 3) C 3 0.00153 0.77915 67. RY*( 4) C 3 0.00079 1.05730 68. RY*( 5) C 3 0.00015 1.98803 69. RY*( 6) C 3 0.00006 2.32115 70. RY*( 7) C 3 0.00004 2.08697 71. RY*( 8) C 3 0.00001 2.13798 72. RY*( 9) C 3 0.00001 2.00193 73. RY*( 10) C 3 0.00001 3.90357 74. RY*( 1) C 4 0.00580 0.69456 75. RY*( 2) C 4 0.00331 1.36200 76. RY*( 3) C 4 0.00218 1.28054 77. RY*( 4) C 4 0.00126 1.52741 78. RY*( 5) C 4 0.00104 1.59453 79. RY*( 6) C 4 0.00087 2.06117 80. RY*( 7) C 4 0.00043 2.04497 81. RY*( 8) C 4 0.00020 2.22130 82. RY*( 9) C 4 0.00009 2.04942 83. RY*( 10) C 4 0.00003 4.16407 84. RY*( 1) C 5 0.00448 0.96823 85. RY*( 2) C 5 0.00282 0.79705 86. RY*( 3) C 5 0.00187 1.12296 87. RY*( 4) C 5 0.00132 1.51363 88. RY*( 5) C 5 0.00056 2.14283 89. RY*( 6) C 5 0.00037 2.02340 90. RY*( 7) C 5 0.00026 2.16416 91. RY*( 8) C 5 0.00019 2.10885 92. RY*( 9) C 5 0.00009 2.09055 93. RY*( 10) C 5 0.00003 4.28567 94. RY*( 1) C 6 0.00371 0.96609 95. RY*( 2) C 6 0.00238 0.86088 96. RY*( 3) C 6 0.00182 1.19565 97. RY*( 4) C 6 0.00074 1.66664 98. RY*( 5) C 6 0.00055 2.18812 99. RY*( 6) C 6 0.00038 1.87918 100. RY*( 7) C 6 0.00026 1.92097 101. RY*( 8) C 6 0.00016 2.06912 102. RY*( 9) C 6 0.00007 2.27021 103. RY*( 10) C 6 0.00003 4.21822 104. RY*( 1) C 7 0.01865 0.69032 105. RY*( 2) C 7 0.01054 1.09472 106. RY*( 3) C 7 0.00376 1.30994 107. RY*( 4) C 7 0.00252 1.88459 108. RY*( 5) C 7 0.00209 2.19750 109. RY*( 6) C 7 0.00134 1.72739 110. RY*( 7) C 7 0.00046 2.15353 111. RY*( 8) C 7 0.00033 3.47561 112. RY*( 9) C 7 0.00009 2.08840 113. RY*( 10) C 7 0.00003 2.34001 114. RY*( 1) O 8 0.00127 2.14520 115. RY*( 2) O 8 0.00105 1.12316 116. RY*( 3) O 8 0.00102 1.30297 117. RY*( 4) O 8 0.00063 2.02364 118. RY*( 5) O 8 0.00022 1.90507 119. RY*( 6) O 8 0.00012 1.79743 120. RY*( 7) O 8 0.00012 1.48162 121. RY*( 8) O 8 0.00005 1.84978 122. RY*( 9) O 8 0.00004 2.31431 123. RY*( 10) O 8 0.00002 3.68274 124. RY*( 1) C 9 0.01865 0.68482 125. RY*( 2) C 9 0.01025 1.11145 126. RY*( 3) C 9 0.00360 1.31640 127. RY*( 4) C 9 0.00248 1.93650 128. RY*( 5) C 9 0.00211 2.17746 129. RY*( 6) C 9 0.00136 1.72109 130. RY*( 7) C 9 0.00043 2.11767 131. RY*( 8) C 9 0.00033 3.62278 132. RY*( 9) C 9 0.00009 1.92660 133. RY*( 10) C 9 0.00003 2.31098 134. RY*( 1) O 10 0.00161 1.23078 135. RY*( 2) O 10 0.00079 2.15964 136. RY*( 3) O 10 0.00039 1.29864 137. RY*( 4) O 10 0.00014 2.50941 138. RY*( 5) O 10 0.00007 1.11446 139. RY*( 6) O 10 0.00004 1.95808 140. RY*( 7) O 10 0.00001 1.80282 141. RY*( 8) O 10 0.00000 1.90656 142. RY*( 9) O 10 0.00001 3.33629 143. RY*( 10) O 10 0.00001 1.86660 144. RY*( 1) O 11 0.00159 1.22749 145. RY*( 2) O 11 0.00080 2.12308 146. RY*( 3) O 11 0.00039 1.31074 147. RY*( 4) O 11 0.00014 2.50764 148. RY*( 5) O 11 0.00007 1.10164 149. RY*( 6) O 11 0.00004 1.96893 150. RY*( 7) O 11 0.00001 1.77427 151. RY*( 8) O 11 0.00000 1.92160 152. RY*( 9) O 11 0.00001 3.29562 153. RY*( 10) O 11 0.00001 1.95262 154. RY*( 1) H 12 0.00159 0.68129 155. RY*( 1) H 13 0.00197 0.65227 156. RY*( 1) O 14 0.00269 1.15561 157. RY*( 2) O 14 0.00141 1.15959 158. RY*( 3) O 14 0.00093 1.82558 159. RY*( 4) O 14 0.00032 1.56497 160. RY*( 5) O 14 0.00019 2.03356 161. RY*( 6) O 14 0.00017 2.24254 162. RY*( 7) O 14 0.00004 2.41225 163. RY*( 8) O 14 0.00005 2.57535 164. RY*( 9) O 14 0.00002 2.51148 165. RY*( 10) O 14 0.00001 2.82843 166. RY*( 1) H 15 0.00102 0.56163 167. RY*( 1) H 16 0.00055 0.53463 168. RY*( 1) H 17 0.00062 0.52902 169. RY*( 1) H 18 0.00101 0.55561 170. BD*( 1) C 1 - C 2 0.02835 0.36351 171. BD*( 1) C 1 - C 6 0.04732 0.32683 172. BD*( 1) C 1 - O 14 0.02231 0.26994 173. BD*( 1) C 1 - H 18 0.02184 0.42217 174. BD*( 1) C 2 - C 3 0.01124 0.61186 175. BD*( 2) C 2 - C 3 0.03375 0.03534 176. BD*( 1) C 2 - H 17 0.01552 0.43081 177. BD*( 1) C 3 - C 4 0.02968 0.38136 178. BD*( 1) C 3 - H 16 0.01485 0.43461 179. BD*( 1) C 4 - C 5 0.04521 0.34268 180. BD*( 1) C 4 - O 14 0.02785 0.25848 181. BD*( 1) C 4 - H 15 0.02106 0.41989 182. BD*( 1) C 5 - C 6 0.01993 0.30142 183. BD*( 1) C 5 - C 9 0.07877 0.36487 184. BD*( 1) C 5 - H 13 0.01845 0.37669 185. BD*( 1) C 6 - C 7 0.07894 0.36015 186. BD*( 1) C 6 - H 12 0.01893 0.37242 187. BD*( 1) C 7 - O 8 0.12395 0.28087 190(g),171(v),182(v),105(g) 183(v),188(g),120(g) 188. BD*( 1) C 7 - O 11 0.02077 0.57560 189. BD*( 2) C 7 - O 11 0.17416 -0.01736 186(v) 190. BD*( 1) O 8 - C 9 0.12393 0.28336 187(g),179(v),182(v),125(g) 191(g),185(v),120(g),130(g) 180(r) 191. BD*( 1) C 9 - O 10 0.02063 0.57496 192. BD*( 2) C 9 - O 10 0.17287 -0.01883 184(v) ------------------------------- Total Lewis 84.65809 ( 98.4396%) Valence non-Lewis 1.17030 ( 1.3608%) Rydberg non-Lewis 0.17161 ( 0.1995%) ------------------------------- Total unit 1 86.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C8H6O4\AVANAARTSEN\12-Apr-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\C8H6O4\\0,1\C\C,1,1.519340728\C,2,1.34133223,1,104.723984\C,3,1.5126 16533,2,106.1344732,1,6.06805167,0\C,4,1.530588704,3,115.6260488,2,-71 .13310546,0\C,1,1.543794095,2,100.6089565,3,68.15402694,0\C,6,1.503364 241,1,135.9661744,2,162.5707676,0\O,7,1.390908487,6,103.5634897,1,154. 206313,0\C,5,1.498458279,4,137.0421493,3,-64.08387327,0\O,9,1.20986491 9,5,129.8592291,4,-22.89283033,0\O,7,1.210159648,6,129.3771625,1,-25.4 7663365,0\H,6,1.120529024,1,108.9021254,2,30.14644658,0\H,5,1.12183488 1,4,106.2033228,3,164.6403265,0\O,1,1.429348015,2,97.80953354,3,-39.09 141873,0\H,4,1.116350003,3,116.0014445,2,146.4072618,0\H,3,1.101736596 ,2,127.9392088,1,-175.6037027,0\H,2,1.102121816,3,128.3778426,4,179.60 64528,0\H,1,1.11543429,2,117.4721555,3,-160.2151357,0\\Version=ES64L-G 16RevB.01\State=1-A\HF=-609.246356\RMSD=9.466e-09\Dipole=-0.3740574,0. 8386222,1.0428681\Quadrupole=2.7299092,-4.138699,1.4087898,2.9699143,- 5.0046412,-0.8742857\PG=C01 [X(C8H6O4)]\\@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 3 minutes 6.9 seconds. Elapsed time: 0 days 0 hours 3 minutes 6.8 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 21:04:33 2019.