Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/114013/Gau-9719.inp" -scrdir="/scratch/webmo-13362/114013/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9720. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Apr-2017 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ----------------------------- C8H8O2 4'-hydroxyacetophenone ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 O 6 B10 5 A9 4 D8 0 H 11 B11 6 A10 5 D9 0 H 5 B12 6 A11 7 D10 0 H 4 B13 5 A12 6 D11 0 O 2 B14 1 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.52188 B2 1.49267 B3 1.40423 B4 1.38781 B5 1.40234 B6 1.40037 B7 1.40537 B8 1.08561 B9 1.0852 B10 1.36219 B11 0.97042 B12 1.08882 B13 1.08511 B14 1.22352 B15 1.09131 B16 1.09671 B17 1.09671 A1 118.86473 A2 118.33857 A3 121.04357 A4 119.75704 A5 120.06209 A6 118.39218 A7 120.18027 A8 121.48461 A9 122.56948 A10 109.11726 A11 119.88354 A12 120.80161 A13 120.25878 A14 108.57512 A15 111.19696 A16 111.19696 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 0. D10 180. D11 180. D12 180. D13 180. D14 -59.76854 D15 59.76854 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 1.521884 3 6 0 1.307223 0.000000 2.242460 4 6 0 1.294328 0.000000 3.646633 5 6 0 2.476750 0.000000 4.373203 6 6 0 3.707119 0.000000 3.700343 7 6 0 3.741061 0.000000 2.300387 8 6 0 2.549633 0.000000 1.585581 9 1 0 2.593470 0.000000 0.500857 10 1 0 4.703175 0.000000 1.798401 11 8 0 4.901307 0.000000 4.355694 12 1 0 4.738803 0.000000 5.312411 13 1 0 2.453752 0.000000 5.461779 14 1 0 0.332947 0.000000 4.149843 15 8 0 -1.056822 0.000000 2.138421 16 1 0 -1.034461 0.000000 -0.347635 17 1 0 0.514826 0.883444 -0.396542 18 1 0 0.514826 -0.883444 -0.396542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521884 0.000000 3 C 2.595662 1.492670 0.000000 4 C 3.869524 2.487940 1.404232 0.000000 5 C 5.025853 3.776813 2.430609 1.387814 0.000000 6 C 5.237869 4.299816 2.808011 2.413389 1.402337 7 C 4.391733 3.821205 2.434527 2.792648 2.427972 8 C 3.002448 2.550428 1.405372 2.413239 2.788575 9 H 2.641391 2.787218 2.165089 3.403480 3.874105 10 H 5.035286 4.711297 3.424862 3.877653 3.403905 11 O 6.557048 5.661563 4.169316 3.676012 2.424620 12 H 7.118845 6.068307 4.604382 3.826124 2.449284 13 H 5.987648 4.641517 3.417388 2.153839 1.088819 14 H 4.163178 2.648966 2.141803 1.085114 2.155407 15 O 2.385313 1.223516 2.366333 2.793315 4.180955 16 H 1.091311 2.136635 3.491715 4.623573 5.883444 17 H 1.096706 2.173908 2.893561 4.211337 5.232598 18 H 1.096706 2.173908 2.893561 4.211337 5.232598 6 7 8 9 10 6 C 0.000000 7 C 1.400367 0.000000 8 C 2.410807 1.389406 0.000000 9 H 3.387761 2.134309 1.085609 0.000000 10 H 2.146976 1.085197 2.164032 2.476787 0.000000 11 O 1.362193 2.360182 3.633717 4.492870 2.564957 12 H 1.913931 3.172975 4.322236 5.268159 3.514190 13 H 2.161849 3.413439 3.877384 4.962889 4.298865 14 H 3.403981 3.877593 3.389562 4.292442 4.962677 15 O 5.013455 4.800616 3.648581 4.000781 5.770024 16 H 6.234477 5.460553 4.072230 3.725832 6.125842 17 H 5.268365 4.296800 2.974848 2.430341 4.810459 18 H 5.268365 4.296800 2.974848 2.430341 4.810459 11 12 13 14 15 11 O 0.000000 12 H 0.970419 0.000000 13 H 2.685880 2.289928 0.000000 14 H 4.572995 4.556657 2.493790 0.000000 15 O 6.357327 6.607834 4.834133 2.444847 0.000000 16 H 7.573285 8.084967 6.776203 4.700756 2.486156 17 H 6.527284 7.156437 6.233765 4.634993 3.110721 18 H 6.527284 7.156437 6.233765 4.634993 3.110721 16 17 18 16 H 0.000000 17 H 1.784140 0.000000 18 H 1.784140 1.766888 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.345074 2.882615 0.000000 2 6 0 0.008234 2.155299 0.000000 3 6 0 0.000000 0.662652 0.000000 4 6 0 -1.239604 0.002918 0.000000 5 6 0 -1.312746 -1.382967 0.000000 6 6 0 -0.133698 -2.142174 0.000000 7 6 0 1.112260 -1.502943 0.000000 8 6 0 1.170764 -0.114769 0.000000 9 1 0 2.144548 0.365119 0.000000 10 1 0 2.013009 -2.108173 0.000000 11 8 0 -0.138658 -3.504358 0.000000 12 1 0 -1.056710 -3.818832 0.000000 13 1 0 -2.279955 -1.883001 0.000000 14 1 0 -2.141078 0.606919 0.000000 15 8 0 -1.038400 2.788977 0.000000 16 1 0 1.156066 3.957434 0.000000 17 1 0 1.939439 2.619895 0.883444 18 1 0 1.939439 2.619895 -0.883444 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6568712 0.7859015 0.6494956 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 124 symmetry adapted cartesian basis functions of A' symmetry. There are 42 symmetry adapted cartesian basis functions of A" symmetry. There are 124 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.7329780935 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 166 RedAO= T EigKep= 6.13D-04 NBF= 124 42 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 124 42 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=147210074. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -460.114394694 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19451 -19.12748 -10.27032 -10.26628 -10.20629 Alpha occ. eigenvalues -- -10.20125 -10.20064 -10.19650 -10.19475 -10.18590 Alpha occ. eigenvalues -- -1.07544 -1.02697 -0.86137 -0.76857 -0.75932 Alpha occ. eigenvalues -- -0.72620 -0.64335 -0.61882 -0.55621 -0.55475 Alpha occ. eigenvalues -- -0.49361 -0.46726 -0.45516 -0.43916 -0.43320 Alpha occ. eigenvalues -- -0.42315 -0.41837 -0.40699 -0.38981 -0.37283 Alpha occ. eigenvalues -- -0.36452 -0.34665 -0.33170 -0.26376 -0.24247 Alpha occ. eigenvalues -- -0.23317 Alpha virt. eigenvalues -- -0.04530 -0.01104 0.05031 0.05713 0.08947 Alpha virt. eigenvalues -- 0.11678 0.14514 0.15616 0.16249 0.17651 Alpha virt. eigenvalues -- 0.18275 0.19778 0.22108 0.23745 0.26589 Alpha virt. eigenvalues -- 0.29190 0.32776 0.33622 0.36592 0.38084 Alpha virt. eigenvalues -- 0.49020 0.50520 0.50709 0.52833 0.54028 Alpha virt. eigenvalues -- 0.55040 0.57575 0.58355 0.58401 0.59526 Alpha virt. eigenvalues -- 0.59856 0.60879 0.62013 0.65052 0.67123 Alpha virt. eigenvalues -- 0.67865 0.70540 0.73123 0.73987 0.74839 Alpha virt. eigenvalues -- 0.78073 0.81543 0.82177 0.84198 0.85608 Alpha virt. eigenvalues -- 0.87345 0.87620 0.88732 0.90811 0.93573 Alpha virt. eigenvalues -- 0.94411 0.96275 0.97842 0.98317 0.99812 Alpha virt. eigenvalues -- 1.03416 1.05532 1.10466 1.11791 1.15934 Alpha virt. eigenvalues -- 1.18737 1.23212 1.23345 1.28333 1.32354 Alpha virt. eigenvalues -- 1.33089 1.36392 1.39754 1.42222 1.44346 Alpha virt. eigenvalues -- 1.45403 1.46346 1.46989 1.50180 1.66499 Alpha virt. eigenvalues -- 1.67842 1.71137 1.71853 1.75834 1.76086 Alpha virt. eigenvalues -- 1.78622 1.82833 1.85737 1.86595 1.91395 Alpha virt. eigenvalues -- 1.91648 1.94797 1.96674 1.97206 2.04193 Alpha virt. eigenvalues -- 2.05413 2.05688 2.07515 2.11909 2.13535 Alpha virt. eigenvalues -- 2.22749 2.23478 2.26457 2.27705 2.27763 Alpha virt. eigenvalues -- 2.30128 2.37248 2.40516 2.42237 2.49035 Alpha virt. eigenvalues -- 2.50706 2.56750 2.59269 2.62925 2.64189 Alpha virt. eigenvalues -- 2.66974 2.72514 2.75786 2.83062 2.92914 Alpha virt. eigenvalues -- 2.95387 2.98091 3.02082 3.17550 3.42021 Alpha virt. eigenvalues -- 3.92422 3.97271 4.08670 4.10535 4.18539 Alpha virt. eigenvalues -- 4.22764 4.31513 4.38816 4.53898 4.74936 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19451 -19.12748 -10.27032 -10.26628 -10.20629 1 1 C 1S 0.00000 0.00001 0.00123 0.00000 -0.00004 2 2S 0.00001 0.00012 -0.00018 0.00001 -0.00002 3 2PX -0.00001 0.00005 0.00017 0.00002 0.00002 4 2PY -0.00001 0.00003 0.00000 0.00000 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00003 -0.00146 0.00548 -0.00005 0.00022 7 3PX 0.00000 0.00024 -0.00198 -0.00008 -0.00030 8 3PY -0.00002 0.00103 -0.00212 0.00018 0.00009 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00001 -0.00051 0.00001 0.00002 11 4YY 0.00001 -0.00004 -0.00012 0.00000 -0.00001 12 4ZZ 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 13 4XY 0.00001 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0.00000 155 4XX 0.00000 -0.00797 0.00014 0.00000 -0.00007 156 4YY 0.00001 -0.00821 0.00044 -0.00002 -0.00005 157 4ZZ 0.00001 -0.00838 0.00079 -0.00001 -0.00010 158 4XY 0.00000 -0.00030 0.00037 0.00002 -0.00001 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00004 -0.00009 -0.00002 -0.00002 162 2S -0.00002 -0.00033 0.00018 -0.00003 -0.00002 163 17 H 1S 0.00000 0.00005 -0.00026 0.00002 -0.00001 164 2S 0.00000 0.00010 0.00020 0.00002 0.00007 165 18 H 1S 0.00000 0.00005 -0.00026 0.00002 -0.00001 166 2S 0.00000 0.00010 0.00020 0.00002 0.00007 6 7 8 9 10 O O O O O Eigenvalues -- -10.20125 -10.20064 -10.19650 -10.19475 -10.18590 1 1 C 1S -0.00005 -0.00003 -0.00008 -0.00020 0.99291 2 2S -0.00008 -0.00005 -0.00006 -0.00005 0.05044 3 2PX -0.00002 0.00002 0.00000 0.00003 0.00008 4 2PY 0.00000 0.00003 0.00005 0.00003 -0.00019 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00077 0.00004 0.00011 -0.00012 -0.01871 7 3PX 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0.00000 0.00000 0.00000 0.00000 0.00049 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00089 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00139 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 0.00000 -0.00002 0.00451 152 3PX 0.00000 0.00000 0.00000 -0.00018 0.00360 153 3PY 0.00000 0.00000 0.00001 -0.00004 0.00772 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 -0.00018 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00003 157 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00003 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00003 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 165 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 146 147 148 149 150 146 15 O 1S 2.07838 147 2S -0.04263 0.50530 148 2PX 0.00000 0.00000 0.66721 149 2PY 0.00000 0.00000 0.00000 0.76791 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.55619 151 3S -0.04015 0.44883 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.19262 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.25352 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.18324 155 4XX -0.00037 -0.00575 0.00000 0.00000 0.00000 156 4YY -0.00038 -0.00601 0.00000 0.00000 0.00000 157 4ZZ -0.00047 -0.00326 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 162 2S -0.00001 0.00013 -0.00010 0.00099 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00005 0.00029 -0.00001 -0.00012 165 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00005 0.00029 -0.00001 -0.00012 151 152 153 154 155 151 3S 0.73934 152 3PX 0.00000 0.22544 153 3PY 0.00000 0.00000 0.33715 154 3PZ 0.00000 0.00000 0.00000 0.24177 155 4XX -0.01464 0.00000 0.00000 0.00000 0.00259 156 4YY -0.00937 0.00000 0.00000 0.00000 -0.00011 157 4ZZ -0.00385 0.00000 0.00000 0.00000 0.00001 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S -0.00008 -0.00061 -0.00013 0.00000 0.00000 162 2S 0.00158 0.00050 0.00472 0.00000 -0.00010 163 17 H 1S 0.00001 0.00007 0.00000 -0.00004 0.00000 164 2S 0.00013 0.00216 -0.00009 -0.00098 0.00002 165 18 H 1S 0.00001 0.00007 0.00000 -0.00004 0.00000 166 2S 0.00013 0.00216 -0.00009 -0.00098 0.00002 156 157 158 159 160 156 4YY 0.00134 157 4ZZ 0.00004 0.00033 158 4XY 0.00000 0.00000 0.00140 159 4XZ 0.00000 0.00000 0.00000 0.00153 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00059 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S -0.00004 -0.00001 0.00006 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 165 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 161 162 163 164 165 161 16 H 1S 0.20922 162 2S 0.09493 0.12207 163 17 H 1S -0.00039 -0.00468 0.21021 164 2S -0.00570 -0.01065 0.10241 0.13168 165 18 H 1S -0.00039 -0.00468 -0.00035 -0.00605 0.21021 166 2S -0.00570 -0.01065 -0.00605 -0.01690 0.10241 166 166 2S 0.13168 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.67838 3 2PX 0.71127 4 2PY 0.72363 5 2PZ 0.71293 6 3S 0.64935 7 3PX 0.32984 8 3PY 0.36254 9 3PZ 0.35595 10 4XX -0.00168 11 4YY 0.00609 12 4ZZ 0.00554 13 4XY 0.00592 14 4XZ 0.00920 15 4YZ 0.00233 16 2 C 1S 1.99220 17 2S 0.72996 18 2PX 0.73955 19 2PY 0.74360 20 2PZ 0.46817 21 3S 0.40822 22 3PX 0.04752 23 3PY 0.12845 24 3PZ 0.29377 25 4XX 0.01403 26 4YY 0.00817 27 4ZZ -0.02683 28 4XY 0.02717 29 4XZ 0.01276 30 4YZ 0.00845 31 3 C 1S 1.99189 32 2S 0.70769 33 2PX 0.75939 34 2PY 0.73825 35 2PZ 0.60474 36 3S 0.48739 37 3PX 0.06822 38 3PY 0.13261 39 3PZ 0.42963 40 4XX 0.00139 41 4YY 0.00512 42 4ZZ -0.02290 43 4XY 0.01238 44 4XZ 0.00576 45 4YZ 0.00339 46 4 C 1S 1.99194 47 2S 0.71474 48 2PX 0.76853 49 2PY 0.76678 50 2PZ 0.53514 51 3S 0.54550 52 3PX 0.26017 53 3PY 0.18227 54 3PZ 0.39049 55 4XX 0.00835 56 4YY 0.00377 57 4ZZ -0.02465 58 4XY 0.01389 59 4XZ 0.00333 60 4YZ 0.00595 61 5 C 1S 1.99185 62 2S 0.70291 63 2PX 0.73261 64 2PY 0.76045 65 2PZ 0.60802 66 3S 0.50206 67 3PX 0.18035 68 3PY 0.23556 69 3PZ 0.47062 70 4XX 0.00908 71 4YY 0.00311 72 4ZZ -0.02466 73 4XY 0.01440 74 4XZ 0.00272 75 4YZ 0.00476 76 6 C 1S 1.99206 77 2S 0.72252 78 2PX 0.80720 79 2PY 0.63816 80 2PZ 0.56954 81 3S 0.39023 82 3PX 0.09974 83 3PY 0.03248 84 3PZ 0.35748 85 4XX 0.00241 86 4YY 0.01112 87 4ZZ -0.02630 88 4XY 0.02003 89 4XZ 0.00687 90 4YZ 0.01607 91 7 C 1S 1.99185 92 2S 0.70557 93 2PX 0.74212 94 2PY 0.76136 95 2PZ 0.59769 96 3S 0.51674 97 3PX 0.19388 98 3PY 0.19460 99 3PZ 0.44964 100 4XX 0.00729 101 4YY 0.00424 102 4ZZ -0.02432 103 4XY 0.01417 104 4XZ 0.00303 105 4YZ 0.00448 106 8 C 1S 1.99194 107 2S 0.71207 108 2PX 0.75774 109 2PY 0.76525 110 2PZ 0.54735 111 3S 0.53974 112 3PX 0.23993 113 3PY 0.20369 114 3PZ 0.41990 115 4XX 0.01063 116 4YY 0.00256 117 4ZZ -0.02490 118 4XY 0.01331 119 4XZ 0.00284 120 4YZ 0.00645 121 9 H 1S 0.53419 122 2S 0.32838 123 10 H 1S 0.52903 124 2S 0.32481 125 11 O 1S 1.99226 126 2S 0.89993 127 2PX 0.94206 128 2PY 0.87639 129 2PZ 1.11304 130 3S 1.00500 131 3PX 0.54881 132 3PY 0.49709 133 3PZ 0.73262 134 4XX 0.01823 135 4YY 0.00893 136 4ZZ -0.01353 137 4XY 0.00611 138 4XZ 0.00143 139 4YZ 0.00452 140 12 H 1S 0.47369 141 2S 0.11379 142 13 H 1S 0.53162 143 2S 0.34079 144 14 H 1S 0.52619 145 2S 0.30637 146 15 O 1S 1.99244 147 2S 0.90796 148 2PX 0.98355 149 2PY 1.08114 150 2PZ 0.80104 151 3S 1.04284 152 3PX 0.49737 153 3PY 0.62314 154 3PZ 0.53839 155 4XX -0.00460 156 4YY -0.01128 157 4ZZ -0.00857 158 4XY 0.00823 159 4XZ 0.00752 160 4YZ 0.00293 161 16 H 1S 0.52141 162 2S 0.29828 163 17 H 1S 0.52126 164 2S 0.31006 165 18 H 1S 0.52126 166 2S 0.31006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.396750 0.313028 -0.125598 0.010906 -0.000110 -0.000025 2 C 0.313028 4.550468 0.281728 -0.028955 0.007572 0.000018 3 C -0.125598 0.281728 5.023750 0.485317 -0.030819 -0.033392 4 C 0.010906 -0.028955 0.485317 5.050607 0.436991 -0.003790 5 C -0.000110 0.007572 -0.030819 0.436991 5.144380 0.486934 6 C -0.000025 0.000018 -0.033392 -0.003790 0.486934 4.483815 7 C -0.000117 0.004282 -0.020134 -0.035796 -0.066895 0.538479 8 C -0.010532 -0.040805 0.496676 -0.077398 -0.038196 -0.016491 9 H 0.008108 -0.012169 -0.037599 0.006169 0.000319 0.004393 10 H 0.000007 -0.000077 0.003535 0.000146 0.006674 -0.035984 11 O 0.000000 0.000000 0.000227 0.004416 -0.059355 0.290648 12 H 0.000000 0.000000 -0.000032 0.000570 -0.004256 -0.031468 13 H 0.000002 -0.000116 0.003041 -0.032391 0.347607 -0.046438 14 H 0.000781 -0.009900 -0.040623 0.349904 -0.038279 0.002913 15 O -0.093649 0.584136 -0.091280 0.000344 0.001289 -0.000021 16 H 0.348869 -0.019570 0.005318 -0.000138 0.000002 0.000000 17 H 0.347388 -0.017227 0.002419 -0.000360 -0.000005 0.000004 18 H 0.347388 -0.017227 0.002419 -0.000360 -0.000005 0.000004 7 8 9 10 11 12 1 C -0.000117 -0.010532 0.008108 0.000007 0.000000 0.000000 2 C 0.004282 -0.040805 -0.012169 -0.000077 0.000000 0.000000 3 C -0.020134 0.496676 -0.037599 0.003535 0.000227 -0.000032 4 C -0.035796 -0.077398 0.006169 0.000146 0.004416 0.000570 5 C -0.066895 -0.038196 0.000319 0.006674 -0.059355 -0.004256 6 C 0.538479 -0.016491 0.004393 -0.035984 0.290648 -0.031468 7 C 4.958647 0.518313 -0.044244 0.349205 -0.051280 0.006314 8 C 0.518313 5.029243 0.352255 -0.039248 0.002925 -0.000177 9 H -0.044244 0.352255 0.589003 -0.005883 -0.000060 0.000006 10 H 0.349205 -0.039248 -0.005883 0.577270 -0.001332 -0.000312 11 O -0.051280 0.002925 -0.000060 -0.001332 8.209193 0.243033 12 H 0.006314 -0.000177 0.000006 -0.000312 0.243033 0.366555 13 H 0.005029 0.000593 0.000016 -0.000166 -0.005492 0.007260 14 H 0.000423 0.006095 -0.000171 0.000016 -0.000048 -0.000010 15 O -0.000049 0.004278 0.000045 0.000000 0.000000 0.000000 16 H 0.000000 0.000145 -0.000100 0.000000 0.000000 0.000000 17 H 0.000085 0.000410 0.001243 -0.000004 0.000000 0.000000 18 H 0.000085 0.000410 0.001243 -0.000004 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000002 0.000781 -0.093649 0.348869 0.347388 0.347388 2 C -0.000116 -0.009900 0.584136 -0.019570 -0.017227 -0.017227 3 C 0.003041 -0.040623 -0.091280 0.005318 0.002419 0.002419 4 C -0.032391 0.349904 0.000344 -0.000138 -0.000360 -0.000360 5 C 0.347607 -0.038279 0.001289 0.000002 -0.000005 -0.000005 6 C -0.046438 0.002913 -0.000021 0.000000 0.000004 0.000004 7 C 0.005029 0.000423 -0.000049 0.000000 0.000085 0.000085 8 C 0.000593 0.006095 0.004278 0.000145 0.000410 0.000410 9 H 0.000016 -0.000171 0.000045 -0.000100 0.001243 0.001243 10 H -0.000166 0.000016 0.000000 0.000000 -0.000004 -0.000004 11 O -0.005492 -0.000048 0.000000 0.000000 0.000000 0.000000 12 H 0.007260 -0.000010 0.000000 0.000000 0.000000 0.000000 13 H 0.598263 -0.004801 0.000004 0.000000 0.000000 0.000000 14 H -0.004801 0.548153 0.018167 -0.000019 -0.000022 -0.000022 15 O 0.000004 0.018167 8.029046 0.006889 0.001458 0.001458 16 H 0.000000 -0.000019 0.006889 0.521152 -0.021425 -0.021425 17 H 0.000000 -0.000022 0.001458 -0.021425 0.546712 -0.029358 18 H 0.000000 -0.000022 0.001458 -0.021425 -0.029358 0.546712 Mulliken charges: 1 1 C -0.543197 2 C 0.404811 3 C 0.075049 4 C -0.166181 5 C -0.193847 6 C 0.360402 7 C -0.162347 8 C -0.188495 9 H 0.137428 10 H 0.146159 11 O -0.632876 12 H 0.412516 13 H 0.127588 14 H 0.167441 15 O -0.462117 16 H 0.180301 17 H 0.168682 18 H 0.168682 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025531 2 C 0.404811 3 C 0.075049 4 C 0.001260 5 C -0.066259 6 C 0.360402 7 C -0.016189 8 C -0.051067 11 O -0.220360 15 O -0.462117 Electronic spatial extent (au): = 1665.1468 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7544 Y= -2.4935 Z= 0.0000 Tot= 2.6051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7971 YY= -59.1186 ZZ= -59.2548 XY= 12.9403 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9264 YY= -2.3951 ZZ= -2.5313 XY= 12.9403 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7391 YYY= -37.6422 ZZZ= 0.0000 XYY= -7.1724 XXY= -17.6417 XXZ= 0.0000 XZZ= -0.7674 YZZ= 2.6488 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -418.1073 YYYY= -1572.8138 ZZZZ= -63.4214 XXXY= -49.1083 XXXZ= 0.0000 YYYX= 94.3407 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -310.3367 XXZZ= -87.5798 YYZZ= -277.8198 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -19.8857 N-N= 4.827329780935D+02 E-N=-2.037161007655D+03 KE= 4.558531521488D+02 Symmetry A' KE= 4.391653870901D+02 Symmetry A" KE= 1.668776505875D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.194507 29.025774 2 O -19.127481 29.026385 3 O -10.270316 15.886306 4 O -10.266282 15.885038 5 O -10.206287 15.880155 6 O -10.201245 15.874206 7 O -10.200640 15.885354 8 O -10.196503 15.879832 9 O -10.194751 15.880737 10 O -10.185901 15.880858 11 O -1.075437 2.547704 12 O -1.026966 2.626977 13 O -0.861370 1.557506 14 O -0.768574 1.651453 15 O -0.759316 1.630188 16 O -0.726196 1.541707 17 O -0.643353 1.648504 18 O -0.618818 1.551349 19 O -0.556214 1.771211 20 O -0.554754 1.352356 21 O -0.493614 1.498017 22 O -0.467261 1.725749 23 O -0.455155 1.272816 24 O -0.439164 1.046918 25 O -0.433196 1.229794 26 O -0.423154 1.851448 27 O -0.418368 1.475785 28 O -0.406986 1.538927 29 O -0.389814 1.984251 30 O -0.372833 1.592982 31 O -0.364515 1.429045 32 O -0.346654 1.595751 33 O -0.331697 1.664903 34 O -0.263764 1.126934 35 O -0.242474 2.309357 36 O -0.233172 1.600299 37 V -0.045300 1.744668 38 V -0.011043 1.354677 39 V 0.050306 1.760378 40 V 0.057134 1.269606 41 V 0.089471 1.091280 42 V 0.116778 1.090554 43 V 0.145136 1.033637 44 V 0.156162 1.003741 45 V 0.162492 1.442430 46 V 0.176505 1.142055 47 V 0.182751 1.434704 48 V 0.197784 1.259997 49 V 0.221078 1.989611 50 V 0.237452 2.285829 51 V 0.265889 1.851384 52 V 0.291899 1.772898 53 V 0.327757 1.609889 54 V 0.336223 1.763365 55 V 0.365925 2.059410 56 V 0.380837 2.317847 57 V 0.490204 1.958470 58 V 0.505204 2.059951 59 V 0.507088 1.980267 60 V 0.528333 2.161966 61 V 0.540279 1.938212 62 V 0.550399 2.000504 63 V 0.575750 2.310066 64 V 0.583550 2.188815 65 V 0.584010 1.999223 66 V 0.595258 2.586788 67 V 0.598564 1.993901 68 V 0.608789 2.360026 69 V 0.620128 1.959618 70 V 0.650518 2.218488 71 V 0.671234 2.172870 72 V 0.678645 2.512858 73 V 0.705403 3.219441 74 V 0.731230 2.129770 75 V 0.739866 2.680348 76 V 0.748391 2.283235 77 V 0.780733 2.309805 78 V 0.815429 2.843492 79 V 0.821773 2.731580 80 V 0.841982 2.581147 81 V 0.856080 2.581104 82 V 0.873449 2.578879 83 V 0.876203 2.618883 84 V 0.887321 2.938861 85 V 0.908109 2.371310 86 V 0.935733 2.540387 87 V 0.944109 3.407291 88 V 0.962749 2.579104 89 V 0.978418 2.470742 90 V 0.983173 2.438741 91 V 0.998124 2.536568 92 V 1.034156 3.370090 93 V 1.055322 2.735864 94 V 1.104663 2.490553 95 V 1.117908 2.619265 96 V 1.159342 2.419976 97 V 1.187370 2.391393 98 V 1.232117 3.021182 99 V 1.233455 2.389994 100 V 1.283333 2.720647 101 V 1.323538 2.454775 102 V 1.330893 2.739721 103 V 1.363923 2.527077 104 V 1.397540 2.684147 105 V 1.422215 2.590774 106 V 1.443463 2.627465 107 V 1.454027 2.643823 108 V 1.463457 2.657687 109 V 1.469888 2.680959 110 V 1.501804 2.693624 111 V 1.664991 2.992845 112 V 1.678418 2.828862 113 V 1.711373 3.146874 114 V 1.718527 2.821389 115 V 1.758338 3.148289 116 V 1.760856 2.831079 117 V 1.786222 3.187755 118 V 1.828325 3.268360 119 V 1.857372 3.023381 120 V 1.865949 3.198204 121 V 1.913951 3.257558 122 V 1.916478 3.268083 123 V 1.947970 3.331504 124 V 1.966741 3.180573 125 V 1.972060 3.393564 126 V 2.041929 3.351667 127 V 2.054131 3.267767 128 V 2.056885 3.693976 129 V 2.075149 3.584634 130 V 2.119090 3.568037 131 V 2.135346 3.339119 132 V 2.227489 3.643430 133 V 2.234779 3.552190 134 V 2.264566 3.668206 135 V 2.277048 3.781441 136 V 2.277632 3.546702 137 V 2.301279 3.566437 138 V 2.372482 3.910873 139 V 2.405162 3.887228 140 V 2.422372 3.703906 141 V 2.490348 3.753205 142 V 2.507061 4.255352 143 V 2.567498 4.304911 144 V 2.592690 3.841503 145 V 2.629245 4.243247 146 V 2.641890 4.354777 147 V 2.669738 3.951409 148 V 2.725144 4.399477 149 V 2.757858 4.542537 150 V 2.830622 4.616020 151 V 2.929139 4.707460 152 V 2.953867 4.699534 153 V 2.980909 4.992767 154 V 3.020820 4.757357 155 V 3.175497 5.051329 156 V 3.420208 5.278488 157 V 3.924223 10.643157 158 V 3.972714 10.270876 159 V 4.086704 10.278841 160 V 4.105350 10.204060 161 V 4.185388 10.498942 162 V 4.227643 10.448713 163 V 4.315132 10.166089 164 V 4.388160 10.576437 165 V 4.538984 10.528278 166 V 4.749357 10.524307 Total kinetic energy from orbitals= 4.558531521488D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/114013/Gau-9720.EIn" output file "/scratch/webmo-13362/114013/Gau-9720.EOu" message file "/scratch/webmo-13362/114013/Gau-9720.EMs" fchk file "/scratch/webmo-13362/114013/Gau-9720.EFC" mat. el file "/scratch/webmo-13362/114013/Gau-9720.EUF" Writing Wrt12E file "/scratch/webmo-13362/114013/Gau-9720.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 13861 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C8H8O2 4'-hydroxyacetophenone NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.18588 2 C 1 s Val( 2s) 1.13482 -0.20354 3 C 1 s Ryd( 3s) 0.00026 1.40671 4 C 1 s Ryd( 4s) 0.00002 4.15437 5 C 1 px Val( 2p) 1.14610 -0.07783 6 C 1 px Ryd( 3p) 0.00103 0.55356 7 C 1 py Val( 2p) 1.23560 -0.09221 8 C 1 py Ryd( 3p) 0.00176 0.73864 9 C 1 pz Val( 2p) 1.24095 -0.09641 10 C 1 pz Ryd( 3p) 0.00014 0.63409 11 C 1 dxy Ryd( 3d) 0.00083 2.09939 12 C 1 dxz Ryd( 3d) 0.00110 2.09869 13 C 1 dyz Ryd( 3d) 0.00045 1.81395 14 C 1 dx2y2 Ryd( 3d) 0.00087 2.15768 15 C 1 dz2 Ryd( 3d) 0.00092 2.10699 16 C 2 s Cor( 1s) 2.00000 -10.27029 17 C 2 s Val( 2s) 0.84615 -0.09470 18 C 2 s Ryd( 3s) 0.00393 1.30948 19 C 2 s Ryd( 4s) 0.00021 3.71823 20 C 2 px Val( 2p) 0.85818 0.02724 21 C 2 px Ryd( 3p) 0.01451 0.93908 22 C 2 py Val( 2p) 0.94794 0.01143 23 C 2 py Ryd( 3p) 0.00787 0.76903 24 C 2 pz Val( 2p) 0.75073 -0.10433 25 C 2 pz Ryd( 3p) 0.00143 0.62904 26 C 2 dxy Ryd( 3d) 0.00193 2.47405 27 C 2 dxz Ryd( 3d) 0.00147 2.04390 28 C 2 dyz Ryd( 3d) 0.00090 1.94777 29 C 2 dx2y2 Ryd( 3d) 0.00300 2.45753 30 C 2 dz2 Ryd( 3d) 0.00036 2.27989 31 C 3 s Cor( 1s) 2.00000 -10.19475 32 C 3 s Val( 2s) 0.90810 -0.06876 33 C 3 s Ryd( 3s) 0.00095 1.10241 34 C 3 s Ryd( 4s) 0.00006 4.23459 35 C 3 px Val( 2p) 1.09485 -0.01375 36 C 3 px Ryd( 3p) 0.00492 1.09422 37 C 3 py Val( 2p) 1.09988 -0.03250 38 C 3 py Ryd( 3p) 0.00465 1.21474 39 C 3 pz Val( 2p) 1.07339 -0.10485 40 C 3 pz Ryd( 3p) 0.00070 0.70632 41 C 3 dxy Ryd( 3d) 0.00075 2.50817 42 C 3 dxz Ryd( 3d) 0.00052 1.93532 43 C 3 dyz Ryd( 3d) 0.00031 1.89941 44 C 3 dx2y2 Ryd( 3d) 0.00082 2.43425 45 C 3 dz2 Ryd( 3d) 0.00050 2.31317 46 C 4 s Cor( 1s) 2.00000 -10.20083 47 C 4 s Val( 2s) 0.95689 -0.08563 48 C 4 s Ryd( 3s) 0.00061 1.20412 49 C 4 s Ryd( 4s) 0.00008 4.10863 50 C 4 px Val( 2p) 1.16821 -0.03578 51 C 4 px Ryd( 3p) 0.00515 0.98924 52 C 4 py Val( 2p) 1.09696 -0.01264 53 C 4 py Ryd( 3p) 0.00508 0.91426 54 C 4 pz Val( 2p) 0.92722 -0.10391 55 C 4 pz Ryd( 3p) 0.00038 0.62167 56 C 4 dxy Ryd( 3d) 0.00099 2.37194 57 C 4 dxz Ryd( 3d) 0.00038 1.84151 58 C 4 dyz Ryd( 3d) 0.00060 1.89826 59 C 4 dx2y2 Ryd( 3d) 0.00080 2.41010 60 C 4 dz2 Ryd( 3d) 0.00073 2.26339 61 C 5 s Cor( 1s) 2.00000 -10.20101 62 C 5 s Val( 2s) 0.96482 -0.10509 63 C 5 s Ryd( 3s) 0.00051 1.21420 64 C 5 s Ryd( 4s) 0.00009 4.08938 65 C 5 px Val( 2p) 1.15827 -0.05399 66 C 5 px Ryd( 3p) 0.00388 1.04383 67 C 5 py Val( 2p) 1.10719 -0.02761 68 C 5 py Ryd( 3p) 0.00441 0.78944 69 C 5 pz Val( 2p) 1.07566 -0.11966 70 C 5 pz Ryd( 3p) 0.00067 0.61517 71 C 5 dxy Ryd( 3d) 0.00106 2.35603 72 C 5 dxz Ryd( 3d) 0.00042 1.82001 73 C 5 dyz Ryd( 3d) 0.00045 1.90223 74 C 5 dx2y2 Ryd( 3d) 0.00072 2.37357 75 C 5 dz2 Ryd( 3d) 0.00080 2.26570 76 C 6 s Cor( 1s) 2.00000 -10.26625 77 C 6 s Val( 2s) 0.84289 -0.09028 78 C 6 s Ryd( 3s) 0.00128 1.19447 79 C 6 s Ryd( 4s) 0.00012 3.97822 80 C 6 px Val( 2p) 1.08666 -0.02390 81 C 6 px Ryd( 3p) 0.00370 0.88503 82 C 6 py Val( 2p) 0.75615 -0.00626 83 C 6 py Ryd( 3p) 0.00717 0.90879 84 C 6 pz Val( 2p) 0.94817 -0.12154 85 C 6 pz Ryd( 3p) 0.00053 0.63615 86 C 6 dxy Ryd( 3d) 0.00137 2.46651 87 C 6 dxz Ryd( 3d) 0.00068 1.91412 88 C 6 dyz Ryd( 3d) 0.00196 1.96218 89 C 6 dx2y2 Ryd( 3d) 0.00169 2.42644 90 C 6 dz2 Ryd( 3d) 0.00055 2.31426 91 C 7 s Cor( 1s) 2.00000 -10.19649 92 C 7 s Val( 2s) 0.96464 -0.09952 93 C 7 s Ryd( 3s) 0.00065 1.23503 94 C 7 s Ryd( 4s) 0.00007 4.06583 95 C 7 px Val( 2p) 1.15341 -0.04635 96 C 7 px Ryd( 3p) 0.00445 0.99031 97 C 7 py Val( 2p) 1.10877 -0.02127 98 C 7 py Ryd( 3p) 0.00492 0.84933 99 C 7 pz Val( 2p) 1.04972 -0.11248 100 C 7 pz Ryd( 3p) 0.00093 0.61849 101 C 7 dxy Ryd( 3d) 0.00104 2.35886 102 C 7 dxz Ryd( 3d) 0.00043 1.83695 103 C 7 dyz Ryd( 3d) 0.00044 1.89369 104 C 7 dx2y2 Ryd( 3d) 0.00071 2.37768 105 C 7 dz2 Ryd( 3d) 0.00077 2.26292 106 C 8 s Cor( 1s) 2.00000 -10.20625 107 C 8 s Val( 2s) 0.95307 -0.09115 108 C 8 s Ryd( 3s) 0.00040 1.33205 109 C 8 s Ryd( 4s) 0.00007 3.98342 110 C 8 px Val( 2p) 1.17091 -0.04363 111 C 8 px Ryd( 3p) 0.00466 1.05197 112 C 8 py Val( 2p) 1.09082 -0.01694 113 C 8 py Ryd( 3p) 0.00287 0.86541 114 C 8 pz Val( 2p) 0.96317 -0.11185 115 C 8 pz Ryd( 3p) 0.00044 0.62136 116 C 8 dxy Ryd( 3d) 0.00097 2.36679 117 C 8 dxz Ryd( 3d) 0.00034 1.82494 118 C 8 dyz Ryd( 3d) 0.00064 1.90724 119 C 8 dx2y2 Ryd( 3d) 0.00085 2.41799 120 C 8 dz2 Ryd( 3d) 0.00074 2.26772 121 H 9 s Val( 1s) 0.75636 0.09452 122 H 9 s Ryd( 2s) 0.00082 0.64064 123 H 10 s Val( 1s) 0.74484 0.10276 124 H 10 s Ryd( 2s) 0.00104 0.58650 125 O 11 s Cor( 1s) 2.00000 -19.19448 126 O 11 s Val( 2s) 1.66066 -0.74678 127 O 11 s Ryd( 3s) 0.00035 2.19592 128 O 11 s Ryd( 4s) 0.00003 3.46312 129 O 11 px Val( 2p) 1.64060 -0.32413 130 O 11 px Ryd( 3p) 0.00106 1.29313 131 O 11 py Val( 2p) 1.50455 -0.31309 132 O 11 py Ryd( 3p) 0.00180 1.08208 133 O 11 pz Val( 2p) 1.85758 -0.32524 134 O 11 pz Ryd( 3p) 0.00124 0.94584 135 O 11 dxy Ryd( 3d) 0.00176 2.10955 136 O 11 dxz Ryd( 3d) 0.00136 1.71825 137 O 11 dyz Ryd( 3d) 0.00130 1.92192 138 O 11 dx2y2 Ryd( 3d) 0.00323 2.49120 139 O 11 dz2 Ryd( 3d) 0.00178 2.15101 140 H 12 s Val( 1s) 0.50875 0.11894 141 H 12 s Ryd( 2s) 0.00140 0.63989 142 H 13 s Val( 1s) 0.76259 0.07816 143 H 13 s Ryd( 2s) 0.00099 0.59026 144 H 14 s Val( 1s) 0.73366 0.12078 145 H 14 s Ryd( 2s) 0.00187 0.61411 146 O 15 s Cor( 1s) 2.00000 -19.12734 147 O 15 s Val( 2s) 1.69800 -0.65216 148 O 15 s Ryd( 3s) 0.00030 1.88799 149 O 15 s Ryd( 4s) 0.00003 3.67598 150 O 15 px Val( 2p) 1.67263 -0.26095 151 O 15 px Ryd( 3p) 0.00087 1.24659 152 O 15 py Val( 2p) 1.80651 -0.24998 153 O 15 py Ryd( 3p) 0.00168 1.24224 154 O 15 pz Val( 2p) 1.36200 -0.22847 155 O 15 pz Ryd( 3p) 0.00051 1.03131 156 O 15 dxy Ryd( 3d) 0.00358 2.39751 157 O 15 dxz Ryd( 3d) 0.00271 1.96203 158 O 15 dyz Ryd( 3d) 0.00103 1.88125 159 O 15 dx2y2 Ryd( 3d) 0.00339 2.22774 160 O 15 dz2 Ryd( 3d) 0.00108 2.08853 161 H 16 s Val( 1s) 0.73837 0.11240 162 H 16 s Ryd( 2s) 0.00157 0.65472 163 H 17 s Val( 1s) 0.75199 0.08362 164 H 17 s Ryd( 2s) 0.00075 0.67538 165 H 18 s Val( 1s) 0.75199 0.08362 166 H 18 s Ryd( 2s) 0.00075 0.67538 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.76482 2.00000 4.75746 0.00737 6.76482 C 2 0.56140 2.00000 3.40299 0.03561 5.43860 C 3 -0.19039 2.00000 4.17622 0.01417 6.19039 C 4 -0.16407 2.00000 4.14928 0.01479 6.16407 C 5 -0.31894 2.00000 4.30594 0.01301 6.31894 C 6 0.34707 2.00000 3.63387 0.01907 5.65293 C 7 -0.29093 2.00000 4.27654 0.01440 6.29093 C 8 -0.18996 2.00000 4.17799 0.01197 6.18996 H 9 0.24281 0.00000 0.75636 0.00082 0.75719 H 10 0.25412 0.00000 0.74484 0.00104 0.74588 O 11 -0.67730 2.00000 6.66339 0.01391 8.67730 H 12 0.48986 0.00000 0.50875 0.00140 0.51014 H 13 0.23641 0.00000 0.76259 0.00099 0.76359 H 14 0.26447 0.00000 0.73366 0.00187 0.73553 O 15 -0.55432 2.00000 6.53913 0.01519 8.55432 H 16 0.26006 0.00000 0.73837 0.00157 0.73994 H 17 0.24726 0.00000 0.75199 0.00075 0.75274 H 18 0.24726 0.00000 0.75199 0.00075 0.75274 ==================================================================== * Total * 0.00000 19.99998 51.83134 0.16868 72.00000 Natural Population --------------------------------------------------------- Core 19.99998 ( 99.9999% of 20) Valence 51.83134 ( 99.6756% of 52) Natural Minimal Basis 71.83132 ( 99.7657% of 72) Natural Rydberg Basis 0.16868 ( 0.2343% of 72) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.13)2p( 3.62) C 2 [core]2s( 0.85)2p( 2.56)3p( 0.02)3d( 0.01) C 3 [core]2s( 0.91)2p( 3.27)3p( 0.01) C 4 [core]2s( 0.96)2p( 3.19)3p( 0.01) C 5 [core]2s( 0.96)2p( 3.34)3p( 0.01) C 6 [core]2s( 0.84)2p( 2.79)3p( 0.01)3d( 0.01) C 7 [core]2s( 0.96)2p( 3.31)3p( 0.01) C 8 [core]2s( 0.95)2p( 3.22)3p( 0.01) H 9 1s( 0.76) H 10 1s( 0.74) O 11 [core]2s( 1.66)2p( 5.00)3d( 0.01) H 12 1s( 0.51) H 13 1s( 0.76) H 14 1s( 0.73) O 15 [core]2s( 1.70)2p( 4.84)3d( 0.01) H 16 1s( 0.74) H 17 1s( 0.75) H 18 1s( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 66.84356 5.15644 10 18 0 8 6 7 2 2 1.88 68.69622 3.30378 10 20 0 6 3 4 3 2 1.86 68.56154 3.43846 10 19 0 7 3 4 4 2 1.70 69.21143 2.78857 10 20 0 6 2 4 5 2 1.69 69.83392 2.16608 10 21 0 5 1 4 6 2 1.63 69.83392 2.16608 10 21 0 5 1 4 7 2 1.62 69.83392 2.16608 10 21 0 5 1 4 8 2 1.61 70.31129 1.68871 10 22 0 4 0 4 9 2 1.51 70.31129 1.68871 10 22 0 4 0 4 10 2 1.49 70.31129 1.68871 10 22 0 4 0 4 11 2 1.48 69.81033 2.18967 10 21 0 5 0 5 12 2 1.61 70.31129 1.68871 10 22 0 4 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 19.99998 (100.000% of 20) Valence Lewis 50.31131 ( 96.753% of 52) ================== ============================= Total Lewis 70.31129 ( 97.655% of 72) ----------------------------------------------------- Valence non-Lewis 1.58325 ( 2.199% of 72) Rydberg non-Lewis 0.10546 ( 0.146% of 72) ================== ============================= Total non-Lewis 1.68871 ( 2.345% of 72) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) O 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) O 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.98003) LP ( 1) O 11 s( 44.75%)p 1.23( 55.17%)d 0.00( 0.08%) 0.0000 0.6690 0.0047 0.0000 0.5647 -0.0061 -0.4824 0.0029 0.0000 0.0000 0.0265 0.0000 0.0000 -0.0044 0.0091 12. (1.86022) LP ( 2) O 11 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0090 0.0000 -0.0268 0.0249 0.0000 0.0000 13. (1.97806) LP ( 1) O 15 s( 57.66%)p 0.73( 42.30%)d 0.00( 0.05%) 0.0000 0.7593 0.0054 -0.0005 -0.5442 0.0003 0.3561 0.0006 0.0000 0.0000 0.0164 0.0000 0.0000 -0.0069 0.0124 14. (1.88996) LP ( 2) O 15 s( 0.02%)p99.99( 99.81%)d 8.53( 0.17%) 0.0000 0.0133 0.0046 0.0010 -0.5339 -0.0063 -0.8443 -0.0107 0.0000 0.0000 -0.0170 0.0000 0.0000 -0.0376 -0.0002 15. (1.99097) BD ( 1) C 1- C 2 ( 51.23%) 0.7157* C 1 s( 27.26%)p 2.67( 72.67%)d 0.00( 0.07%) 0.0000 0.5221 -0.0009 -0.0024 -0.7403 -0.0053 -0.4226 0.0078 0.0000 0.0000 0.0204 0.0000 0.0000 0.0103 -0.0117 ( 48.77%) 0.6984* C 2 s( 34.04%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 0.5833 0.0130 0.0005 0.7006 -0.0181 0.4093 0.0170 0.0000 0.0000 0.0173 0.0000 0.0000 0.0133 -0.0093 16. (1.98907) BD ( 1) C 1- H 16 ( 63.02%) 0.7938* C 1 s( 24.88%)p 3.02( 75.04%)d 0.00( 0.08%) 0.0000 0.4988 -0.0018 0.0005 -0.1369 0.0127 0.8553 -0.0041 0.0000 0.0000 -0.0098 0.0000 0.0000 -0.0211 -0.0144 ( 36.98%) 0.6081* H 16 s(100.00%) 1.0000 0.0013 17. (1.97645) BD ( 1) C 1- H 17 ( 62.15%) 0.7883* C 1 s( 23.91%)p 3.18( 76.01%)d 0.00( 0.08%) 0.0000 0.4890 0.0002 0.0008 0.4648 0.0086 -0.2105 0.0152 0.7067 0.0025 -0.0073 0.0197 -0.0131 0.0052 0.0141 ( 37.85%) 0.6152* H 17 s(100.00%) 1.0000 0.0008 18. (1.97645) BD ( 1) C 1- H 18 ( 62.15%) 0.7883* C 1 s( 23.91%)p 3.18( 76.01%)d 0.00( 0.08%) 0.0000 0.4890 0.0002 0.0008 0.4648 0.0086 -0.2105 0.0152 -0.7067 -0.0025 -0.0073 -0.0197 0.0131 0.0052 0.0141 ( 37.85%) 0.6152* H 18 s(100.00%) 1.0000 0.0008 19. (1.98177) BD ( 1) C 2- C 3 ( 47.37%) 0.6883* C 2 s( 35.09%)p 1.85( 64.85%)d 0.00( 0.06%) 0.0000 0.5922 0.0153 -0.0030 -0.0232 -0.0057 -0.8048 0.0108 0.0000 0.0000 -0.0011 0.0000 0.0000 -0.0223 -0.0097 ( 52.63%) 0.7254* C 3 s( 31.39%)p 2.18( 68.56%)d 0.00( 0.05%) 0.0000 0.5602 0.0069 0.0020 0.0266 -0.0029 0.8275 -0.0113 0.0000 0.0000 0.0007 0.0000 0.0000 -0.0179 -0.0127 20. (1.99588) BD ( 1) C 2- O 15 ( 34.14%) 0.5843* C 2 s( 30.66%)p 2.26( 69.17%)d 0.01( 0.17%) 0.0000 0.5521 -0.0419 0.0052 -0.7104 -0.0548 0.4267 0.0443 0.0000 0.0000 -0.0322 0.0000 0.0000 0.0183 -0.0167 ( 65.86%) 0.8115* O 15 s( 42.30%)p 1.36( 57.41%)d 0.01( 0.29%) 0.0000 0.6503 -0.0099 0.0009 0.6449 -0.0102 -0.3977 0.0039 0.0000 0.0000 -0.0432 0.0000 0.0000 0.0211 -0.0242 21. (1.97353) BD ( 2) C 2- O 15 ( 33.22%) 0.5763* C 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0312 0.0000 -0.0415 0.0231 0.0000 0.0000 ( 66.78%) 0.8172* O 15 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0127 0.0000 0.0448 -0.0277 0.0000 0.0000 22. (1.97442) BD ( 1) C 3- C 4 ( 50.99%) 0.7140* C 3 s( 33.93%)p 1.95( 66.02%)d 0.00( 0.05%) 0.0000 0.5825 -0.0050 -0.0009 -0.7227 -0.0119 -0.3710 0.0068 0.0000 0.0000 0.0141 0.0000 0.0000 0.0089 -0.0139 ( 49.01%) 0.7001* C 4 s( 34.97%)p 1.86( 64.96%)d 0.00( 0.06%) 0.0000 0.5914 -0.0033 0.0034 0.7054 -0.0059 0.3893 0.0210 0.0000 0.0000 0.0148 0.0000 0.0000 0.0127 -0.0162 23. (1.97711) BD ( 1) C 3- C 8 ( 50.73%) 0.7122* C 3 s( 34.63%)p 1.89( 65.32%)d 0.00( 0.05%) 0.0000 0.5884 -0.0082 -0.0014 0.6900 0.0149 -0.4204 0.0072 0.0000 0.0000 -0.0158 0.0000 0.0000 0.0070 -0.0140 ( 49.27%) 0.7020* C 8 s( 35.46%)p 1.82( 64.48%)d 0.00( 0.06%) 0.0000 0.5955 -0.0037 0.0031 -0.6552 0.0067 0.4637 0.0198 0.0000 0.0000 -0.0176 0.0000 0.0000 0.0084 -0.0159 24. (1.63944) BD ( 2) C 3- C 8 ( 54.43%) 0.7378* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0045 0.0000 0.0090 -0.0095 0.0000 0.0000 ( 45.57%) 0.6751* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0054 0.0000 -0.0205 0.0025 0.0000 0.0000 25. (1.97683) BD ( 1) C 4- C 5 ( 49.51%) 0.7036* C 4 s( 35.68%)p 1.80( 64.26%)d 0.00( 0.06%) 0.0000 0.5971 -0.0138 0.0002 -0.0599 -0.0368 -0.7984 -0.0135 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0196 -0.0157 ( 50.49%) 0.7106* C 5 s( 36.73%)p 1.72( 63.21%)d 0.00( 0.06%) 0.0000 0.6060 -0.0106 0.0008 0.0214 -0.0301 0.7940 0.0149 0.0000 0.0000 0.0050 0.0000 0.0000 -0.0178 -0.0160 26. (1.69879) BD ( 2) C 4- C 5 ( 44.66%) 0.6683* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0066 0.0000 0.0089 -0.0222 0.0000 0.0000 ( 55.34%) 0.7439* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0134 0.0000 0.0135 0.0147 0.0000 0.0000 27. (1.98050) BD ( 1) C 4- H 14 ( 63.46%) 0.7966* C 4 s( 29.27%)p 2.41( 70.65%)d 0.00( 0.07%) 0.0000 0.5409 0.0133 -0.0028 -0.7053 0.0104 0.4570 -0.0091 0.0000 0.0000 -0.0201 0.0000 0.0000 0.0086 -0.0156 ( 36.54%) 0.6044* H 14 s(100.00%) 1.0000 0.0038 28. (1.98181) BD ( 1) C 5- C 6 ( 49.73%) 0.7052* C 5 s( 34.26%)p 1.92( 65.67%)d 0.00( 0.07%) 0.0000 0.5853 -0.0043 0.0026 0.6635 -0.0055 -0.4642 -0.0310 0.0000 0.0000 -0.0190 0.0000 0.0000 0.0084 -0.0171 ( 50.27%) 0.7090* C 6 s( 37.76%)p 1.65( 62.19%)d 0.00( 0.05%) 0.0000 0.6144 0.0088 -0.0006 -0.6910 -0.0069 0.3796 -0.0167 0.0000 0.0000 -0.0158 0.0000 0.0000 0.0112 -0.0115 29. (1.98018) BD ( 1) C 5- H 13 ( 61.91%) 0.7868* C 5 s( 28.92%)p 2.46( 71.01%)d 0.00( 0.07%) 0.0000 0.5376 0.0118 -0.0031 -0.7466 0.0018 -0.3904 0.0157 0.0000 0.0000 0.0185 0.0000 0.0000 0.0115 -0.0161 ( 38.09%) 0.6172* H 13 s(100.00%) 1.0000 0.0015 30. (1.97524) BD ( 1) C 6- C 7 ( 50.50%) 0.7106* C 6 s( 36.95%)p 1.70( 63.00%)d 0.00( 0.05%) 0.0000 0.6078 0.0050 -0.0014 0.7218 0.0066 0.3287 -0.0302 0.0000 0.0000 0.0133 0.0000 0.0000 0.0142 -0.0110 ( 49.50%) 0.7036* C 7 s( 34.08%)p 1.93( 65.85%)d 0.00( 0.07%) 0.0000 0.5837 -0.0057 0.0022 -0.7096 0.0016 -0.3922 -0.0335 0.0000 0.0000 0.0164 0.0000 0.0000 0.0125 -0.0169 31. (1.61174) BD ( 2) C 6- C 7 ( 45.84%) 0.6770* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0171 0.0000 0.0126 0.0173 0.0000 0.0000 ( 54.16%) 0.7360* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0124 0.0000 -0.0211 0.0043 0.0000 0.0000 32. (1.99509) BD ( 1) C 6- O 11 ( 32.88%) 0.5734* C 6 s( 25.06%)p 2.98( 74.76%)d 0.01( 0.18%) 0.0000 0.5000 -0.0250 0.0043 -0.0293 0.0105 -0.8631 -0.0405 0.0000 0.0000 0.0025 0.0000 0.0000 -0.0366 -0.0212 ( 67.12%) 0.8193* O 11 s( 34.82%)p 1.87( 65.03%)d 0.00( 0.15%) 0.0000 0.5901 0.0013 0.0020 -0.0093 0.0027 0.8064 0.0024 0.0000 0.0000 -0.0127 0.0000 0.0000 -0.0279 -0.0233 33. (1.97698) BD ( 1) C 7- C 8 ( 49.95%) 0.7068* C 7 s( 36.23%)p 1.76( 63.71%)d 0.00( 0.06%) 0.0000 0.6018 -0.0122 0.0002 0.0549 0.0347 0.7954 0.0145 0.0000 0.0000 -0.0017 0.0000 0.0000 -0.0188 -0.0160 ( 50.05%) 0.7075* C 8 s( 35.85%)p 1.79( 64.09%)d 0.00( 0.06%) 0.0000 0.5986 -0.0103 -0.0001 -0.0217 0.0329 -0.7995 -0.0153 0.0000 0.0000 0.0038 0.0000 0.0000 -0.0187 -0.0157 34. (1.98056) BD ( 1) C 7- H 10 ( 62.77%) 0.7923* C 7 s( 29.61%)p 2.37( 70.32%)d 0.00( 0.07%) 0.0000 0.5440 0.0139 -0.0021 0.7011 -0.0068 -0.4599 0.0090 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0068 -0.0156 ( 37.23%) 0.6101* H 10 s(100.00%) 1.0000 0.0016 35. (1.98159) BD ( 1) C 8- H 9 ( 62.23%) 0.7889* C 8 s( 28.60%)p 2.49( 71.32%)d 0.00( 0.08%) 0.0000 0.5346 0.0116 -0.0023 0.7542 -0.0049 0.3798 -0.0127 0.0000 0.0000 0.0178 0.0000 0.0000 0.0139 -0.0160 ( 37.77%) 0.6146* H 9 s(100.00%) 1.0000 0.0010 36. (1.98864) BD ( 1) O 11- H 12 ( 74.72%) 0.8644* O 11 s( 20.38%)p 3.90( 79.41%)d 0.01( 0.20%) 0.0000 0.4513 -0.0115 -0.0019 -0.8235 -0.0052 -0.3390 -0.0338 0.0000 0.0000 0.0028 0.0000 0.0000 0.0380 -0.0243 ( 25.28%) 0.5028* H 12 s(100.00%) 1.0000 -0.0047 ---------------- non-Lewis ---------------------------------------------------- 37. (0.05308) BD*( 1) C 1- C 2 ( 48.77%) 0.6984* C 1 s( 27.26%)p 2.67( 72.67%)d 0.00( 0.07%) 0.0000 -0.5221 0.0009 0.0024 0.7403 0.0053 0.4226 -0.0078 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0103 0.0117 ( 51.23%) -0.7157* C 2 s( 34.04%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 -0.5833 -0.0130 -0.0005 -0.7006 0.0181 -0.4093 -0.0170 0.0000 0.0000 -0.0173 0.0000 0.0000 -0.0133 0.0093 38. (0.00443) BD*( 1) C 1- H 16 ( 36.98%) 0.6081* C 1 s( 24.88%)p 3.02( 75.04%)d 0.00( 0.08%) 0.0000 -0.4988 0.0018 -0.0005 0.1369 -0.0127 -0.8553 0.0041 0.0000 0.0000 0.0098 0.0000 0.0000 0.0211 0.0144 ( 63.02%) -0.7938* H 16 s(100.00%) -1.0000 -0.0013 39. (0.00618) BD*( 1) C 1- H 17 ( 37.85%) 0.6152* C 1 s( 23.91%)p 3.18( 76.01%)d 0.00( 0.08%) 0.0000 -0.4890 -0.0002 -0.0008 -0.4648 -0.0086 0.2105 -0.0152 -0.7067 -0.0025 0.0073 -0.0197 0.0131 -0.0052 -0.0141 ( 62.15%) -0.7883* H 17 s(100.00%) -1.0000 -0.0008 40. (0.00618) BD*( 1) C 1- H 18 ( 37.85%) 0.6152* C 1 s( 23.91%)p 3.18( 76.01%)d 0.00( 0.08%) 0.0000 -0.4890 -0.0002 -0.0008 -0.4648 -0.0086 0.2105 -0.0152 0.7067 0.0025 0.0073 0.0197 -0.0131 -0.0052 -0.0141 ( 62.15%) -0.7883* H 18 s(100.00%) -1.0000 -0.0008 41. (0.06618) BD*( 1) C 2- C 3 ( 52.63%) 0.7254* C 2 s( 35.09%)p 1.85( 64.85%)d 0.00( 0.06%) 0.0000 0.5922 0.0153 -0.0030 -0.0232 -0.0057 -0.8048 0.0108 0.0000 0.0000 -0.0011 0.0000 0.0000 -0.0223 -0.0097 ( 47.37%) -0.6883* C 3 s( 31.39%)p 2.18( 68.56%)d 0.00( 0.05%) 0.0000 0.5602 0.0069 0.0020 0.0266 -0.0029 0.8275 -0.0113 0.0000 0.0000 0.0007 0.0000 0.0000 -0.0179 -0.0127 42. (0.00964) BD*( 1) C 2- O 15 ( 65.86%) 0.8115* C 2 s( 30.66%)p 2.26( 69.17%)d 0.01( 0.17%) 0.0000 0.5521 -0.0419 0.0052 -0.7104 -0.0548 0.4267 0.0443 0.0000 0.0000 -0.0322 0.0000 0.0000 0.0183 -0.0167 ( 34.14%) -0.5843* O 15 s( 42.30%)p 1.36( 57.41%)d 0.01( 0.29%) 0.0000 0.6503 -0.0099 0.0009 0.6449 -0.0102 -0.3977 0.0039 0.0000 0.0000 -0.0432 0.0000 0.0000 0.0211 -0.0242 43. (0.14395) BD*( 2) C 2- O 15 ( 66.78%) 0.8172* C 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0312 0.0000 -0.0415 0.0231 0.0000 0.0000 ( 33.22%) -0.5763* O 15 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0127 0.0000 0.0448 -0.0277 0.0000 0.0000 44. (0.02068) BD*( 1) C 3- C 4 ( 49.01%) 0.7001* C 3 s( 33.93%)p 1.95( 66.02%)d 0.00( 0.05%) 0.0000 -0.5825 0.0050 0.0009 0.7227 0.0119 0.3710 -0.0068 0.0000 0.0000 -0.0141 0.0000 0.0000 -0.0089 0.0139 ( 50.99%) -0.7140* C 4 s( 34.97%)p 1.86( 64.96%)d 0.00( 0.06%) 0.0000 -0.5914 0.0033 -0.0034 -0.7054 0.0059 -0.3893 -0.0210 0.0000 0.0000 -0.0148 0.0000 0.0000 -0.0127 0.0162 45. (0.02205) BD*( 1) C 3- C 8 ( 49.27%) 0.7020* C 3 s( 34.63%)p 1.89( 65.32%)d 0.00( 0.05%) 0.0000 -0.5884 0.0082 0.0014 -0.6900 -0.0149 0.4204 -0.0072 0.0000 0.0000 0.0158 0.0000 0.0000 -0.0070 0.0140 ( 50.73%) -0.7122* C 8 s( 35.46%)p 1.82( 64.48%)d 0.00( 0.06%) 0.0000 -0.5955 0.0037 -0.0031 0.6552 -0.0067 -0.4637 -0.0198 0.0000 0.0000 0.0176 0.0000 0.0000 -0.0084 0.0159 46. (0.39730) BD*( 2) C 3- C 8 ( 45.57%) 0.6751* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9999 0.0045 0.0000 -0.0090 0.0095 0.0000 0.0000 ( 54.43%) -0.7378* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0054 0.0000 0.0205 -0.0025 0.0000 0.0000 47. (0.01321) BD*( 1) C 4- C 5 ( 50.49%) 0.7106* C 4 s( 35.68%)p 1.80( 64.26%)d 0.00( 0.06%) 0.0000 -0.5971 0.0138 -0.0002 0.0599 0.0368 0.7984 0.0135 0.0000 0.0000 0.0003 0.0000 0.0000 0.0196 0.0157 ( 49.51%) -0.7036* C 5 s( 36.73%)p 1.72( 63.21%)d 0.00( 0.06%) 0.0000 -0.6060 0.0106 -0.0008 -0.0214 0.0301 -0.7940 -0.0149 0.0000 0.0000 -0.0050 0.0000 0.0000 0.0178 0.0160 48. (0.30489) BD*( 2) C 4- C 5 ( 55.34%) 0.7439* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0066 0.0000 0.0089 -0.0222 0.0000 0.0000 ( 44.66%) -0.6683* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0134 0.0000 0.0135 0.0147 0.0000 0.0000 49. (0.01586) BD*( 1) C 4- H 14 ( 36.54%) 0.6044* C 4 s( 29.27%)p 2.41( 70.65%)d 0.00( 0.07%) 0.0000 -0.5409 -0.0133 0.0028 0.7053 -0.0104 -0.4570 0.0091 0.0000 0.0000 0.0201 0.0000 0.0000 -0.0086 0.0156 ( 63.46%) -0.7966* H 14 s(100.00%) -1.0000 -0.0038 50. (0.02717) BD*( 1) C 5- C 6 ( 50.27%) 0.7090* C 5 s( 34.26%)p 1.92( 65.67%)d 0.00( 0.07%) 0.0000 -0.5853 0.0043 -0.0026 -0.6635 0.0055 0.4642 0.0310 0.0000 0.0000 0.0190 0.0000 0.0000 -0.0084 0.0171 ( 49.73%) -0.7052* C 6 s( 37.76%)p 1.65( 62.19%)d 0.00( 0.05%) 0.0000 -0.6144 -0.0088 0.0006 0.6910 0.0069 -0.3796 0.0167 0.0000 0.0000 0.0158 0.0000 0.0000 -0.0112 0.0115 51. (0.01336) BD*( 1) C 5- H 13 ( 38.09%) 0.6172* C 5 s( 28.92%)p 2.46( 71.01%)d 0.00( 0.07%) 0.0000 -0.5376 -0.0118 0.0031 0.7466 -0.0018 0.3904 -0.0157 0.0000 0.0000 -0.0185 0.0000 0.0000 -0.0115 0.0161 ( 61.91%) -0.7868* H 13 s(100.00%) -1.0000 -0.0015 52. (0.02483) BD*( 1) C 6- C 7 ( 49.50%) 0.7036* C 6 s( 36.95%)p 1.70( 63.00%)d 0.00( 0.05%) 0.0000 0.6078 0.0050 -0.0014 0.7218 0.0066 0.3287 -0.0302 0.0000 0.0000 0.0133 0.0000 0.0000 0.0142 -0.0110 ( 50.50%) -0.7106* C 7 s( 34.08%)p 1.93( 65.85%)d 0.00( 0.07%) 0.0000 0.5837 -0.0057 0.0022 -0.7096 0.0016 -0.3922 -0.0335 0.0000 0.0000 0.0164 0.0000 0.0000 0.0125 -0.0169 53. (0.38692) BD*( 2) C 6- C 7 ( 54.16%) 0.7360* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0171 0.0000 0.0126 0.0173 0.0000 0.0000 ( 45.84%) -0.6770* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0124 0.0000 -0.0211 0.0043 0.0000 0.0000 54. (0.02236) BD*( 1) C 6- O 11 ( 67.12%) 0.8193* C 6 s( 25.06%)p 2.98( 74.76%)d 0.01( 0.18%) 0.0000 0.5000 -0.0250 0.0043 -0.0293 0.0105 -0.8631 -0.0405 0.0000 0.0000 0.0025 0.0000 0.0000 -0.0366 -0.0212 ( 32.88%) -0.5734* O 11 s( 34.82%)p 1.87( 65.03%)d 0.00( 0.15%) 0.0000 0.5901 0.0013 0.0020 -0.0093 0.0027 0.8064 0.0024 0.0000 0.0000 -0.0127 0.0000 0.0000 -0.0279 -0.0233 55. (0.01207) BD*( 1) C 7- C 8 ( 50.05%) 0.7075* C 7 s( 36.23%)p 1.76( 63.71%)d 0.00( 0.06%) 0.0000 0.6018 -0.0122 0.0002 0.0549 0.0347 0.7954 0.0145 0.0000 0.0000 -0.0017 0.0000 0.0000 -0.0188 -0.0160 ( 49.95%) -0.7068* C 8 s( 35.85%)p 1.79( 64.09%)d 0.00( 0.06%) 0.0000 0.5986 -0.0103 -0.0001 -0.0217 0.0329 -0.7995 -0.0153 0.0000 0.0000 0.0038 0.0000 0.0000 -0.0187 -0.0157 56. (0.01200) BD*( 1) C 7- H 10 ( 37.23%) 0.6101* C 7 s( 29.61%)p 2.37( 70.32%)d 0.00( 0.07%) 0.0000 -0.5440 -0.0139 0.0021 -0.7011 0.0068 0.4599 -0.0090 0.0000 0.0000 0.0198 0.0000 0.0000 -0.0068 0.0156 ( 62.77%) -0.7923* H 10 s(100.00%) -1.0000 -0.0016 57. (0.01279) BD*( 1) C 8- H 9 ( 37.77%) 0.6146* C 8 s( 28.60%)p 2.49( 71.32%)d 0.00( 0.08%) 0.0000 -0.5346 -0.0116 0.0023 -0.7542 0.0049 -0.3798 0.0127 0.0000 0.0000 -0.0178 0.0000 0.0000 -0.0139 0.0160 ( 62.23%) -0.7889* H 9 s(100.00%) -1.0000 -0.0010 58. (0.00812) BD*( 1) O 11- H 12 ( 25.28%) 0.5028* O 11 s( 20.38%)p 3.90( 79.41%)d 0.01( 0.20%) 0.0000 -0.4513 0.0115 0.0019 0.8235 0.0052 0.3390 0.0338 0.0000 0.0000 -0.0028 0.0000 0.0000 -0.0380 0.0243 ( 74.72%) -0.8644* H 12 s(100.00%) -1.0000 0.0047 59. (0.00139) RY ( 1) C 1 s( 0.13%)p99.99( 93.23%)d51.51( 6.64%) 0.0000 0.0077 -0.0201 0.0287 0.0043 0.5136 -0.0215 -0.8173 0.0000 0.0000 0.0624 0.0000 0.0000 -0.2468 -0.0399 60. (0.00072) RY ( 2) C 1 s( 32.58%)p 1.67( 54.26%)d 0.40( 13.15%) 0.0000 -0.0135 0.5701 0.0259 -0.0049 0.5843 -0.0013 0.4486 0.0000 0.0000 0.2679 0.0000 0.0000 -0.2444 -0.0075 61. (0.00030) RY ( 3) C 1 s( 0.00%)p 1.00( 38.64%)d 1.59( 61.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0161 -0.6214 0.0000 0.7664 0.1620 0.0000 0.0000 62. (0.00010) RY ( 4) C 1 s( 18.87%)p 2.20( 41.43%)d 2.10( 39.70%) 0.0000 0.0125 0.4161 -0.1240 0.0176 -0.5941 0.0027 -0.2470 0.0000 0.0000 0.5259 0.0000 0.0000 -0.3425 0.0562 63. (0.00002) RY ( 5) C 1 s( 0.00%)p 1.00( 18.19%)d 4.50( 81.81%) 64. (0.00001) RY ( 6) C 1 s( 18.66%)p 0.10( 1.80%)d 4.26( 79.53%) 65. (0.00001) RY ( 7) C 1 s( 50.40%)p 0.07( 3.38%)d 0.92( 46.22%) 66. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 43.28%)d 1.31( 56.72%) 67. (0.00000) RY ( 9) C 1 s( 70.20%)p 0.07( 5.11%)d 0.35( 24.69%) 68. (0.00000) RY (10) C 1 s( 9.20%)p 0.10( 0.95%)d 9.77( 89.86%) 69. (0.01632) RY ( 1) C 2 s( 12.93%)p 6.71( 86.82%)d 0.02( 0.25%) 0.0000 0.0561 0.3524 0.0448 -0.0424 0.8187 0.0372 -0.4413 0.0000 0.0000 -0.0472 0.0000 0.0000 0.0116 -0.0111 70. (0.00534) RY ( 2) C 2 s( 0.19%)p99.99( 55.20%)d99.99( 44.61%) 0.0000 0.0112 -0.0152 0.0390 0.0065 -0.3576 0.0177 -0.6510 0.0000 0.0000 -0.3224 0.0000 0.0000 -0.5843 0.0262 71. (0.00212) RY ( 3) C 2 s( 0.00%)p 1.00( 44.59%)d 1.24( 55.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0562 0.6654 0.0000 0.6296 -0.3971 0.0000 0.0000 72. (0.00179) RY ( 4) C 2 s( 2.51%)p17.44( 43.79%)d21.38( 53.70%) 0.0000 0.0080 0.1536 0.0381 -0.0183 -0.3570 -0.0138 -0.5567 0.0000 0.0000 0.3663 0.0000 0.0000 0.6346 -0.0004 73. (0.00075) RY ( 5) C 2 s( 38.45%)p 0.12( 4.55%)d 1.48( 57.00%) 0.0000 -0.0009 0.6159 -0.0720 -0.0403 -0.1402 0.0269 0.1533 0.0000 0.0000 0.6115 0.0000 0.0000 -0.4427 0.0033 74. (0.00071) RY ( 6) C 2 s( 0.00%)p 1.00( 25.73%)d 2.89( 74.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0037 0.5073 0.0000 0.0077 0.8618 0.0000 0.0000 75. (0.00020) RY ( 7) C 2 s( 76.45%)p 0.02( 1.74%)d 0.29( 21.81%) 0.0000 0.0051 -0.3930 0.7811 -0.0005 0.1173 -0.0021 -0.0603 0.0000 0.0000 0.4055 0.0000 0.0000 -0.1729 -0.1541 76. (0.00005) RY ( 8) C 2 s( 65.60%)p 0.12( 7.87%)d 0.40( 26.53%) 77. (0.00004) RY ( 9) C 2 s( 0.00%)p 1.00( 29.90%)d 2.34( 70.10%) 78. (0.00000) RY (10) C 2 s( 4.06%)p 0.03( 0.11%)d23.60( 95.83%) 79. (0.00503) RY ( 1) C 3 s( 0.20%)p99.99( 94.05%)d28.47( 5.75%) 0.0000 0.0013 0.0421 -0.0156 0.0097 -0.5808 -0.0194 -0.7763 0.0000 0.0000 -0.0308 0.0000 0.0000 -0.2376 -0.0110 80. (0.00466) RY ( 2) C 3 s( 4.34%)p21.37( 92.80%)d 0.66( 2.86%) 0.0000 0.0002 0.2083 -0.0043 0.0126 -0.7787 0.0053 0.5670 0.0000 0.0000 -0.1319 0.0000 0.0000 0.1047 0.0146 81. (0.00069) RY ( 3) C 3 s( 78.14%)p 0.02( 1.73%)d 0.26( 20.13%) 0.0000 0.0047 0.8830 -0.0405 0.0086 0.1215 -0.0116 -0.0486 0.0000 0.0000 0.4451 0.0000 0.0000 -0.0374 0.0423 82. (0.00065) RY ( 4) C 3 s( 0.00%)p 1.00( 98.68%)d 0.01( 1.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0059 0.9934 0.0000 -0.1031 0.0506 0.0000 0.0000 83. (0.00062) RY ( 5) C 3 s( 0.00%)p 1.00( 1.25%)d79.32( 98.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0101 0.1111 0.0000 0.9742 -0.1961 0.0000 0.0000 84. (0.00025) RY ( 6) C 3 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 -0.0291 0.0000 0.2005 0.9792 0.0000 0.0000 85. (0.00012) RY ( 7) C 3 s( 21.40%)p 0.20( 4.30%)d 3.47( 74.30%) 0.0000 0.0028 0.3850 -0.2565 -0.0211 0.1918 -0.0029 -0.0756 0.0000 0.0000 -0.8577 0.0000 0.0000 -0.0299 0.0806 86. (0.00006) RY ( 8) C 3 s( 69.03%)p 0.04( 2.53%)d 0.41( 28.44%) 87. (0.00002) RY ( 9) C 3 s( 24.09%)p 0.19( 4.67%)d 2.96( 71.23%) 88. (0.00000) RY (10) C 3 s( 2.83%)p 0.01( 0.03%)d34.29( 97.14%) 89. (0.00538) RY ( 1) C 4 s( 0.03%)p99.99( 95.26%)d99.99( 4.71%) 0.0000 -0.0104 0.0012 0.0124 -0.0269 -0.6015 0.0109 0.7681 0.0000 0.0000 0.1912 0.0000 0.0000 -0.1007 0.0205 90. (0.00332) RY ( 2) C 4 s( 0.36%)p99.99( 97.48%)d 6.05( 2.16%) 0.0000 -0.0149 0.0485 0.0315 0.0035 -0.7614 0.0323 -0.6277 0.0000 0.0000 0.1416 0.0000 0.0000 0.0389 0.0053 91. (0.00078) RY ( 3) C 4 s( 0.00%)p 1.00( 10.01%)d 8.99( 89.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.3161 0.0000 0.5130 0.7979 0.0000 0.0000 92. (0.00033) RY ( 4) C 4 s( 0.00%)p 1.00( 79.96%)d 0.25( 20.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.8942 0.0000 0.1200 -0.4313 0.0000 0.0000 93. (0.00023) RY ( 5) C 4 s( 84.47%)p 0.01( 0.94%)d 0.17( 14.59%) 0.0000 0.0069 0.8758 0.2786 0.0018 0.0814 -0.0241 0.0469 0.0000 0.0000 0.2005 0.0000 0.0000 0.3122 0.0905 94. (0.00010) RY ( 6) C 4 s( 14.84%)p 0.04( 0.55%)d 5.70( 84.61%) 95. (0.00004) RY ( 7) C 4 s( 80.66%)p 0.01( 0.67%)d 0.23( 18.67%) 96. (0.00002) RY ( 8) C 4 s( 16.64%)p 0.31( 5.18%)d 4.70( 78.17%) 97. (0.00001) RY ( 9) C 4 s( 0.00%)p 1.00( 10.08%)d 8.92( 89.92%) 98. (0.00000) RY (10) C 4 s( 3.08%)p 0.01( 0.02%)d31.47( 96.90%) 99. (0.00408) RY ( 1) C 5 s( 0.15%)p99.99( 93.90%)d39.13( 5.94%) 0.0000 -0.0141 -0.0210 0.0297 -0.0313 -0.7243 -0.0042 -0.6430 0.0000 0.0000 -0.2233 0.0000 0.0000 -0.0928 0.0306 100. (0.00240) RY ( 2) C 5 s( 0.05%)p99.99( 97.47%)d51.31( 2.48%) 0.0000 0.0119 0.0183 0.0027 -0.0166 0.6266 0.0287 -0.7622 0.0000 0.0000 0.1569 0.0000 0.0000 0.0101 -0.0087 101. (0.00054) RY ( 3) C 5 s( 0.00%)p 1.00( 2.13%)d45.84( 97.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0057 0.1460 0.0000 -0.4097 0.9004 0.0000 0.0000 102. (0.00043) RY ( 4) C 5 s( 0.00%)p 1.00( 90.84%)d 0.10( 9.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 0.9530 0.0000 0.3023 -0.0169 0.0000 0.0000 103. (0.00027) RY ( 5) C 5 s( 87.94%)p 0.00( 0.33%)d 0.13( 11.73%) 0.0000 0.0013 0.8808 0.3217 0.0102 -0.0529 0.0161 -0.0117 0.0000 0.0000 0.0229 0.0000 0.0000 0.3416 0.0110 104. (0.00010) RY ( 6) C 5 s( 13.00%)p 0.03( 0.39%)d 6.66( 86.61%) 0.0000 0.0016 0.2027 0.2982 0.0099 -0.0413 -0.0209 0.0406 0.0000 0.0000 0.3967 0.0000 0.0000 -0.8372 0.0889 105. (0.00006) RY ( 7) C 5 s( 59.39%)p 0.04( 2.17%)d 0.65( 38.44%) 106. (0.00002) RY ( 8) C 5 s( 38.28%)p 0.15( 5.79%)d 1.46( 55.93%) 107. (0.00002) RY ( 9) C 5 s( 0.00%)p 1.00( 7.07%)d13.15( 92.93%) 108. (0.00000) RY (10) C 5 s( 1.29%)p 0.04( 0.06%)d76.53( 98.65%) 109. (0.00634) RY ( 1) C 6 s( 3.24%)p29.36( 95.08%)d 0.52( 1.68%) 0.0000 0.0417 0.1633 0.0631 0.0149 -0.5758 -0.0206 0.7865 0.0000 0.0000 -0.0832 0.0000 0.0000 -0.0992 -0.0056 110. (0.00266) RY ( 2) C 6 s( 2.85%)p27.66( 78.82%)d 6.43( 18.33%) 0.0000 -0.0174 0.1668 0.0190 -0.0026 -0.7312 -0.0174 -0.5033 0.0000 0.0000 0.1800 0.0000 0.0000 0.3815 0.0734 111. (0.00205) RY ( 3) C 6 s( 0.00%)p 1.00( 0.99%)d99.51( 99.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0173 0.0982 0.0000 0.1539 0.9830 0.0000 0.0000 112. (0.00138) RY ( 4) C 6 s( 37.76%)p 0.07( 2.65%)d 1.58( 59.59%) 0.0000 0.0001 0.6139 0.0274 0.0132 0.1424 -0.0266 -0.0732 0.0000 0.0000 -0.7315 0.0000 0.0000 0.2380 0.0643 113. (0.00081) RY ( 5) C 6 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0096 0.0087 0.0000 0.9877 -0.1557 0.0000 0.0000 114. (0.00052) RY ( 6) C 6 s( 14.05%)p 1.42( 20.00%)d 4.70( 65.96%) 0.0000 0.0201 0.3596 0.1037 -0.0130 0.3359 -0.0346 0.2929 0.0000 0.0000 0.5454 0.0000 0.0000 0.5768 0.1714 115. (0.00016) RY ( 7) C 6 s( 0.00%)p 1.00( 99.03%)d 0.01( 0.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 0.9950 0.0000 -0.0237 -0.0954 0.0000 0.0000 116. (0.00013) RY ( 8) C 6 s( 73.30%)p 0.01( 0.52%)d 0.36( 26.18%) 0.0000 -0.0007 -0.4909 0.7015 0.0042 0.0022 -0.0023 0.0719 0.0000 0.0000 -0.2639 0.0000 0.0000 0.4243 -0.1098 117. (0.00003) RY ( 9) C 6 s( 63.04%)p 0.04( 2.79%)d 0.54( 34.17%) 118. (0.00000) RY (10) C 6 s( 5.99%)p 0.03( 0.19%)d15.65( 93.82%) 119. (0.00469) RY ( 1) C 7 s( 0.11%)p99.99( 94.21%)d51.63( 5.68%) 0.0000 -0.0148 0.0130 0.0267 0.0305 0.6332 -0.0059 -0.7350 0.0000 0.0000 0.2244 0.0000 0.0000 -0.0778 0.0197 120. (0.00275) RY ( 2) C 7 s( 0.21%)p99.99( 97.68%)d 9.89( 2.11%) 0.0000 0.0089 0.0453 -0.0006 0.0133 -0.7329 0.0349 -0.6620 0.0000 0.0000 -0.1268 0.0000 0.0000 -0.0703 -0.0095 121. (0.00067) RY ( 3) C 7 s( 0.00%)p 1.00( 94.58%)d 0.06( 5.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0075 0.9725 0.0000 -0.2276 -0.0484 0.0000 0.0000 122. (0.00049) RY ( 4) C 7 s( 0.00%)p 1.00( 2.62%)d37.18( 97.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0092 0.1616 0.0000 0.5110 0.8442 0.0000 0.0000 123. (0.00025) RY ( 5) C 7 s( 94.15%)p 0.00( 0.13%)d 0.06( 5.72%) 0.0000 0.0036 0.9455 0.2181 -0.0088 -0.0071 0.0174 0.0294 0.0000 0.0000 0.1107 0.0000 0.0000 0.2119 0.0035 124. (0.00009) RY ( 6) C 7 s( 12.38%)p 0.16( 2.02%)d 6.92( 85.61%) 125. (0.00004) RY ( 7) C 7 s( 83.75%)p 0.00( 0.18%)d 0.19( 16.06%) 126. (0.00003) RY ( 8) C 7 s( 0.00%)p 1.00( 2.84%)d34.18( 97.16%) 127. (0.00001) RY ( 9) C 7 s( 5.20%)p 0.99( 5.15%)d17.24( 89.65%) 128. (0.00000) RY (10) C 7 s( 4.27%)p 0.18( 0.76%)d22.23( 94.97%) 129. (0.00425) RY ( 1) C 8 s( 0.09%)p99.99( 92.52%)d81.02( 7.38%) 0.0000 -0.0165 0.0151 0.0202 0.0214 0.9075 0.0200 0.3174 0.0000 0.0000 -0.2252 0.0000 0.0000 -0.1495 0.0281 130. (0.00194) RY ( 2) C 8 s( 0.32%)p99.99( 97.02%)d 8.35( 2.66%) 0.0000 -0.0108 0.0467 0.0299 -0.0171 0.3290 0.0193 -0.9281 0.0000 0.0000 -0.0724 0.0000 0.0000 0.1461 0.0021 131. (0.00087) RY ( 3) C 8 s( 0.00%)p 1.00( 6.76%)d13.78( 93.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0099 0.2599 0.0000 -0.4484 0.8552 0.0000 0.0000 132. (0.00036) RY ( 4) C 8 s( 0.00%)p 1.00( 84.99%)d 0.18( 15.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0028 0.9219 0.0000 -0.1484 -0.3579 0.0000 0.0000 133. (0.00012) RY ( 5) C 8 s( 98.30%)p 0.00( 0.45%)d 0.01( 1.25%) 0.0000 0.0048 0.8811 0.4546 -0.0067 -0.0603 -0.0100 0.0275 0.0000 0.0000 -0.0425 0.0000 0.0000 -0.0850 0.0586 134. (0.00010) RY ( 6) C 8 s( 5.74%)p 0.44( 2.54%)d15.97( 91.71%) 135. (0.00003) RY ( 7) C 8 s( 67.78%)p 0.03( 2.30%)d 0.44( 29.92%) 136. (0.00002) RY ( 8) C 8 s( 27.74%)p 0.16( 4.42%)d 2.45( 67.84%) 137. (0.00002) RY ( 9) C 8 s( 0.00%)p 1.00( 8.29%)d11.06( 91.71%) 138. (0.00000) RY (10) C 8 s( 0.11%)p 7.51( 0.85%)d99.99( 99.03%) 139. (0.00082) RY ( 1) H 9 s(100.00%) -0.0010 1.0000 140. (0.00104) RY ( 1) H 10 s(100.00%) -0.0016 1.0000 141. (0.00124) RY ( 1) O 11 s( 0.00%)p 1.00( 88.17%)d 0.13( 11.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 0.9390 0.0000 0.0515 0.3400 0.0000 0.0000 142. (0.00118) RY ( 2) O 11 s( 6.09%)p13.64( 83.01%)d 1.79( 10.91%) 0.0000 0.0029 0.2455 -0.0245 -0.0051 -0.8831 -0.0046 0.2239 0.0000 0.0000 -0.3293 0.0000 0.0000 0.0043 0.0241 143. (0.00008) RY ( 3) O 11 s( 70.39%)p 0.40( 28.08%)d 0.02( 1.53%) 144. (0.00003) RY ( 4) O 11 s( 13.46%)p 4.45( 59.95%)d 1.98( 26.60%) 145. (0.00002) RY ( 5) O 11 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 146. (0.00001) RY ( 6) O 11 s( 6.32%)p 3.18( 20.07%)d11.65( 73.61%) 147. (0.00000) RY ( 7) O 11 s( 11.17%)p 0.48( 5.31%)d 7.48( 83.52%) 148. (0.00000) RY ( 8) O 11 s( 0.00%)p 1.00( 11.60%)d 7.62( 88.40%) 149. (0.00000) RY ( 9) O 11 s( 92.52%)p 0.04( 3.71%)d 0.04( 3.77%) 150. (0.00000) RY (10) O 11 s( 0.11%)p 2.38( 0.26%)d99.99( 99.64%) 151. (0.00141) RY ( 1) H 12 s(100.00%) 0.0047 1.0000 152. (0.00099) RY ( 1) H 13 s(100.00%) -0.0015 1.0000 153. (0.00188) RY ( 1) H 14 s(100.00%) -0.0038 1.0000 154. (0.00207) RY ( 1) O 15 s( 0.03%)p99.99( 98.38%)d60.72( 1.59%) 0.0000 -0.0011 0.0140 0.0081 0.0025 -0.5433 0.0069 -0.8298 0.0000 0.0000 0.0556 0.0000 0.0000 0.1123 0.0142 155. (0.00041) RY ( 2) O 15 s( 0.00%)p 1.00( 95.42%)d 0.05( 4.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.9766 0.0000 -0.0839 0.1968 0.0000 0.0000 156. (0.00014) RY ( 3) O 15 s( 41.55%)p 1.01( 42.16%)d 0.39( 16.29%) 0.0000 0.0125 0.6324 0.1239 0.0236 0.5626 -0.0210 -0.3227 0.0000 0.0000 0.3812 0.0000 0.0000 0.0458 0.1246 157. (0.00004) RY ( 4) O 15 s( 55.78%)p 0.63( 35.12%)d 0.16( 9.10%) 158. (0.00004) RY ( 5) O 15 s( 76.41%)p 0.03( 2.41%)d 0.28( 21.18%) 159. (0.00002) RY ( 6) O 15 s( 6.92%)p 2.02( 13.99%)d11.44( 79.10%) 160. (0.00001) RY ( 7) O 15 s( 0.00%)p 1.00( 1.10%)d90.18( 98.90%) 161. (0.00000) RY ( 8) O 15 s( 0.00%)p 1.00( 3.76%)d25.61( 96.24%) 162. (0.00000) RY ( 9) O 15 s( 4.71%)p 0.07( 0.32%)d20.18( 94.98%) 163. (0.00000) RY (10) O 15 s( 14.64%)p 0.55( 8.10%)d 5.28( 77.26%) 164. (0.00157) RY ( 1) H 16 s(100.00%) -0.0013 1.0000 165. (0.00075) RY ( 1) H 17 s(100.00%) -0.0008 1.0000 166. (0.00075) RY ( 1) H 18 s(100.00%) -0.0008 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 11. LP ( 1) O 11 -- -- 90.0 321.2 -- -- -- -- 12. LP ( 2) O 11 -- -- 0.5 142.3 -- -- -- -- 13. LP ( 1) O 15 -- -- 90.0 146.6 -- -- -- -- 14. LP ( 2) O 15 -- -- 90.0 238.1 -- -- -- -- 15. BD ( 1) C 1- C 2 90.0 208.5 -- -- -- 90.0 30.4 1.8 19. BD ( 1) C 2- C 3 90.0 269.7 90.0 268.7 1.0 90.0 88.6 1.1 21. BD ( 2) C 2- O 15 90.0 148.8 1.9 150.5 88.1 0.6 328.2 89.4 22. BD ( 1) C 3- C 4 90.0 208.0 90.0 206.8 1.2 -- -- -- 23. BD ( 1) C 3- C 8 90.0 326.4 90.0 328.5 2.1 90.0 145.3 1.1 24. BD ( 2) C 3- C 8 90.0 326.4 179.5 318.6 89.5 0.7 162.7 89.3 25. BD ( 1) C 4- C 5 90.0 267.0 90.0 265.4 1.6 90.0 88.3 1.3 26. BD ( 2) C 4- C 5 90.0 267.0 179.2 282.5 89.2 179.4 54.8 89.5 28. BD ( 1) C 5- C 6 90.0 327.2 90.0 325.2 2.0 90.0 151.0 3.7 30. BD ( 1) C 6- C 7 90.0 27.2 90.0 23.5 3.7 90.0 208.8 1.6 31. BD ( 2) C 6- C 7 90.0 27.2 179.2 53.3 89.2 179.3 175.8 89.4 32. BD ( 1) C 6- O 11 90.0 269.8 90.0 268.5 1.3 90.0 91.1 1.3 33. BD ( 1) C 7- C 8 90.0 87.6 90.0 86.2 1.4 90.0 268.8 1.2 36. BD ( 1) O 11- H 12 90.0 198.9 90.0 202.4 3.5 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 11. LP ( 1) O 11 50. BD*( 1) C 5- C 6 5.94 1.07 0.071 11. LP ( 1) O 11 52. BD*( 1) C 6- C 7 0.65 1.08 0.024 11. LP ( 1) O 11 109. RY ( 1) C 6 2.60 1.44 0.055 11. LP ( 1) O 11 112. RY ( 4) C 6 0.62 2.48 0.035 12. LP ( 2) O 11 53. BD*( 2) C 6- C 7 33.39 0.35 0.096 12. LP ( 2) O 11 111. RY ( 3) C 6 2.00 2.27 0.060 13. LP ( 1) O 15 37. BD*( 1) C 1- C 2 1.09 0.92 0.028 13. LP ( 1) O 15 41. BD*( 1) C 2- C 3 1.64 0.98 0.036 13. LP ( 1) O 15 69. RY ( 1) C 2 11.27 1.35 0.110 13. LP ( 1) O 15 158. RY ( 5) O 15 0.51 3.61 0.038 14. LP ( 2) O 15 37. BD*( 1) C 1- C 2 20.86 0.63 0.103 14. LP ( 2) O 15 41. BD*( 1) C 2- C 3 19.95 0.69 0.105 14. LP ( 2) O 15 49. BD*( 1) C 4- H 14 0.53 0.73 0.017 14. LP ( 2) O 15 70. RY ( 2) C 2 2.16 1.81 0.056 14. LP ( 2) O 15 72. RY ( 4) C 2 2.10 2.05 0.059 15. BD ( 1) C 1- C 2 44. BD*( 1) C 3- C 4 2.09 1.12 0.043 15. BD ( 1) C 1- C 2 79. RY ( 1) C 3 0.72 1.81 0.032 15. BD ( 1) C 1- C 2 80. RY ( 2) C 3 1.26 1.78 0.042 15. BD ( 1) C 1- C 2 154. RY ( 1) O 15 0.77 1.73 0.033 16. BD ( 1) C 1- H 16 41. BD*( 1) C 2- C 3 3.60 0.92 0.051 16. BD ( 1) C 1- H 16 42. BD*( 1) C 2- O 15 1.12 1.07 0.031 17. BD ( 1) C 1- H 17 42. BD*( 1) C 2- O 15 1.43 1.08 0.035 17. BD ( 1) C 1- H 17 43. BD*( 2) C 2- O 15 4.75 0.51 0.044 18. BD ( 1) C 1- H 18 42. BD*( 1) C 2- O 15 1.43 1.08 0.035 18. BD ( 1) C 1- H 18 43. BD*( 2) C 2- O 15 4.75 0.51 0.044 19. BD ( 1) C 2- C 3 38. BD*( 1) C 1- H 16 0.77 1.03 0.025 19. BD ( 1) C 2- C 3 44. BD*( 1) C 3- C 4 1.42 1.14 0.036 19. BD ( 1) C 2- C 3 45. BD*( 1) C 3- C 8 1.54 1.14 0.037 19. BD ( 1) C 2- C 3 47. BD*( 1) C 4- C 5 1.95 1.16 0.042 19. BD ( 1) C 2- C 3 55. BD*( 1) C 7- C 8 1.67 1.15 0.039 19. BD ( 1) C 2- C 3 59. RY ( 1) C 1 0.63 1.44 0.027 19. BD ( 1) C 2- C 3 89. RY ( 1) C 4 1.43 1.80 0.045 19. BD ( 1) C 2- C 3 129. RY ( 1) C 8 0.78 1.84 0.034 19. BD ( 1) C 2- C 3 154. RY ( 1) O 15 0.81 1.75 0.034 20. BD ( 1) C 2- O 15 41. BD*( 1) C 2- C 3 0.65 1.34 0.026 20. BD ( 1) C 2- O 15 45. BD*( 1) C 3- C 8 1.07 1.45 0.035 20. BD ( 1) C 2- O 15 80. RY ( 2) C 3 0.54 2.12 0.030 21. BD ( 2) C 2- O 15 39. BD*( 1) C 1- H 17 1.54 0.80 0.031 21. BD ( 2) C 2- O 15 40. BD*( 1) C 1- H 18 1.54 0.80 0.031 21. BD ( 2) C 2- O 15 46. BD*( 2) C 3- C 8 6.02 0.39 0.043 22. BD ( 1) C 3- C 4 37. BD*( 1) C 1- C 2 1.60 0.97 0.035 22. BD ( 1) C 3- C 4 41. BD*( 1) C 2- C 3 1.66 1.03 0.037 22. BD ( 1) C 3- C 4 45. BD*( 1) C 3- C 8 2.55 1.15 0.048 22. BD ( 1) C 3- C 4 47. BD*( 1) C 4- C 5 1.76 1.17 0.040 22. BD ( 1) C 3- C 4 49. BD*( 1) C 4- H 14 1.15 1.06 0.031 22. BD ( 1) C 3- C 4 51. BD*( 1) C 5- H 13 2.12 1.03 0.042 22. BD ( 1) C 3- C 4 57. BD*( 1) C 8- H 9 2.02 1.04 0.041 22. BD ( 1) C 3- C 4 69. RY ( 1) C 2 1.18 1.40 0.036 22. BD ( 1) C 3- C 4 99. RY ( 1) C 5 0.77 1.78 0.033 22. BD ( 1) C 3- C 4 100. RY ( 2) C 5 1.21 1.36 0.036 22. BD ( 1) C 3- C 4 129. RY ( 1) C 8 0.52 1.85 0.028 23. BD ( 1) C 3- C 8 41. BD*( 1) C 2- C 3 1.51 1.04 0.035 23. BD ( 1) C 3- C 8 42. BD*( 1) C 2- O 15 1.23 1.19 0.034 23. BD ( 1) C 3- C 8 44. BD*( 1) C 3- C 4 2.58 1.16 0.049 23. BD ( 1) C 3- C 8 49. BD*( 1) C 4- H 14 1.67 1.07 0.038 23. BD ( 1) C 3- C 8 55. BD*( 1) C 7- C 8 1.96 1.17 0.043 23. BD ( 1) C 3- C 8 56. BD*( 1) C 7- H 10 1.90 1.05 0.040 23. BD ( 1) C 3- C 8 57. BD*( 1) C 8- H 9 1.18 1.05 0.031 23. BD ( 1) C 3- C 8 89. RY ( 1) C 4 0.82 1.82 0.034 23. BD ( 1) C 3- C 8 119. RY ( 1) C 7 0.65 1.80 0.031 23. BD ( 1) C 3- C 8 120. RY ( 2) C 7 1.44 1.36 0.040 24. BD ( 2) C 3- C 8 43. BD*( 2) C 2- O 15 22.24 0.28 0.070 24. BD ( 2) C 3- C 8 46. BD*( 2) C 3- C 8 1.10 0.28 0.016 24. BD ( 2) C 3- C 8 48. BD*( 2) C 4- C 5 23.67 0.28 0.072 24. BD ( 2) C 3- C 8 53. BD*( 2) C 6- C 7 17.65 0.27 0.062 24. BD ( 2) C 3- C 8 71. RY ( 3) C 2 0.58 1.69 0.028 24. BD ( 2) C 3- C 8 91. RY ( 3) C 4 0.89 2.06 0.038 24. BD ( 2) C 3- C 8 92. RY ( 4) C 4 0.70 1.08 0.025 24. BD ( 2) C 3- C 8 121. RY ( 3) C 7 1.09 0.91 0.028 24. BD ( 2) C 3- C 8 122. RY ( 4) C 7 0.58 2.15 0.032 25. BD ( 1) C 4- C 5 41. BD*( 1) C 2- C 3 2.40 1.04 0.045 25. BD ( 1) C 4- C 5 44. BD*( 1) C 3- C 4 1.98 1.16 0.043 25. BD ( 1) C 4- C 5 49. BD*( 1) C 4- H 14 1.19 1.08 0.032 25. BD ( 1) C 4- C 5 50. BD*( 1) C 5- C 6 1.92 1.14 0.042 25. BD ( 1) C 4- C 5 51. BD*( 1) C 5- H 13 1.37 1.04 0.034 25. BD ( 1) C 4- C 5 54. BD*( 1) C 6- O 11 3.61 0.95 0.052 25. BD ( 1) C 4- C 5 80. RY ( 2) C 3 1.97 1.83 0.054 25. BD ( 1) C 4- C 5 110. RY ( 2) C 6 1.48 1.82 0.046 26. BD ( 2) C 4- C 5 46. BD*( 2) C 3- C 8 15.97 0.29 0.060 26. BD ( 2) C 4- C 5 53. BD*( 2) C 6- C 7 25.23 0.28 0.075 26. BD ( 2) C 4- C 5 82. RY ( 4) C 3 0.87 0.98 0.026 26. BD ( 2) C 4- C 5 113. RY ( 5) C 6 0.69 2.17 0.034 26. BD ( 2) C 4- C 5 115. RY ( 7) C 6 0.63 0.91 0.021 27. BD ( 1) C 4- H 14 44. BD*( 1) C 3- C 4 0.64 1.05 0.023 27. BD ( 1) C 4- H 14 45. BD*( 1) C 3- C 8 3.67 1.05 0.055 27. BD ( 1) C 4- H 14 47. BD*( 1) C 4- C 5 0.61 1.07 0.023 27. BD ( 1) C 4- H 14 50. BD*( 1) C 5- C 6 3.41 1.03 0.053 27. BD ( 1) C 4- H 14 79. RY ( 1) C 3 0.67 1.74 0.030 27. BD ( 1) C 4- H 14 99. RY ( 1) C 5 0.61 1.68 0.028 28. BD ( 1) C 5- C 6 47. BD*( 1) C 4- C 5 1.91 1.20 0.043 28. BD ( 1) C 5- C 6 49. BD*( 1) C 4- H 14 1.82 1.10 0.040 28. BD ( 1) C 5- C 6 51. BD*( 1) C 5- H 13 0.98 1.06 0.029 28. BD ( 1) C 5- C 6 52. BD*( 1) C 6- C 7 2.35 1.17 0.047 28. BD ( 1) C 5- C 6 56. BD*( 1) C 7- H 10 1.65 1.08 0.038 28. BD ( 1) C 5- C 6 89. RY ( 1) C 4 0.60 1.85 0.030 28. BD ( 1) C 5- C 6 90. RY ( 2) C 4 1.62 1.42 0.043 28. BD ( 1) C 5- C 6 119. RY ( 1) C 7 1.20 1.83 0.042 29. BD ( 1) C 5- H 13 44. BD*( 1) C 3- C 4 3.08 1.07 0.051 29. BD ( 1) C 5- H 13 47. BD*( 1) C 4- C 5 0.77 1.09 0.026 29. BD ( 1) C 5- H 13 52. BD*( 1) C 6- C 7 3.48 1.05 0.054 29. BD ( 1) C 5- H 13 54. BD*( 1) C 6- O 11 1.01 0.85 0.026 29. BD ( 1) C 5- H 13 89. RY ( 1) C 4 0.66 1.73 0.030 30. BD ( 1) C 6- C 7 50. BD*( 1) C 5- C 6 2.11 1.15 0.044 30. BD ( 1) C 6- C 7 51. BD*( 1) C 5- H 13 1.80 1.05 0.039 30. BD ( 1) C 6- C 7 55. BD*( 1) C 7- C 8 1.62 1.19 0.039 30. BD ( 1) C 6- C 7 56. BD*( 1) C 7- H 10 1.08 1.07 0.030 30. BD ( 1) C 6- C 7 57. BD*( 1) C 8- H 9 1.90 1.07 0.040 30. BD ( 1) C 6- C 7 58. BD*( 1) O 11- H 12 1.80 1.01 0.038 30. BD ( 1) C 6- C 7 99. RY ( 1) C 5 1.05 1.81 0.039 30. BD ( 1) C 6- C 7 129. RY ( 1) C 8 1.40 1.88 0.046 30. BD ( 1) C 6- C 7 130. RY ( 2) C 8 0.52 1.45 0.025 30. BD ( 1) C 6- C 7 142. RY ( 2) O 11 0.57 1.82 0.029 31. BD ( 2) C 6- C 7 46. BD*( 2) C 3- C 8 25.11 0.29 0.076 31. BD ( 2) C 6- C 7 48. BD*( 2) C 4- C 5 16.06 0.29 0.061 31. BD ( 2) C 6- C 7 53. BD*( 2) C 6- C 7 1.19 0.28 0.016 31. BD ( 2) C 6- C 7 102. RY ( 4) C 5 1.75 0.95 0.036 31. BD ( 2) C 6- C 7 132. RY ( 4) C 8 2.13 1.03 0.042 31. BD ( 2) C 6- C 7 141. RY ( 1) O 11 1.29 1.26 0.036 32. BD ( 1) C 6- O 11 47. BD*( 1) C 4- C 5 1.00 1.40 0.033 32. BD ( 1) C 6- O 11 55. BD*( 1) C 7- C 8 1.16 1.40 0.036 33. BD ( 1) C 7- C 8 41. BD*( 1) C 2- C 3 2.79 1.04 0.048 33. BD ( 1) C 7- C 8 45. BD*( 1) C 3- C 8 2.21 1.16 0.045 33. BD ( 1) C 7- C 8 52. BD*( 1) C 6- C 7 1.66 1.15 0.039 33. BD ( 1) C 7- C 8 54. BD*( 1) C 6- O 11 3.07 0.95 0.048 33. BD ( 1) C 7- C 8 56. BD*( 1) C 7- H 10 1.39 1.06 0.034 33. BD ( 1) C 7- C 8 57. BD*( 1) C 8- H 9 1.11 1.06 0.031 33. BD ( 1) C 7- C 8 79. RY ( 1) C 3 2.27 1.85 0.058 33. BD ( 1) C 7- C 8 109. RY ( 1) C 6 1.41 1.51 0.041 34. BD ( 1) C 7- H 10 45. BD*( 1) C 3- C 8 3.24 1.06 0.052 34. BD ( 1) C 7- H 10 50. BD*( 1) C 5- C 6 3.53 1.04 0.054 34. BD ( 1) C 7- H 10 54. BD*( 1) C 6- O 11 1.27 0.84 0.029 34. BD ( 1) C 7- H 10 55. BD*( 1) C 7- C 8 0.75 1.08 0.025 34. BD ( 1) C 7- H 10 129. RY ( 1) C 8 0.81 1.76 0.034 35. BD ( 1) C 8- H 9 44. BD*( 1) C 3- C 4 3.43 1.06 0.054 35. BD ( 1) C 8- H 9 45. BD*( 1) C 3- C 8 0.59 1.06 0.022 35. BD ( 1) C 8- H 9 52. BD*( 1) C 6- C 7 3.30 1.05 0.052 35. BD ( 1) C 8- H 9 55. BD*( 1) C 7- C 8 0.58 1.08 0.022 35. BD ( 1) C 8- H 9 79. RY ( 1) C 3 0.99 1.75 0.037 35. BD ( 1) C 8- H 9 119. RY ( 1) C 7 0.68 1.71 0.030 36. BD ( 1) O 11- H 12 52. BD*( 1) C 6- C 7 4.83 1.25 0.069 36. BD ( 1) O 11- H 12 109. RY ( 1) C 6 1.02 1.62 0.036 36. BD ( 1) O 11- H 12 110. RY ( 2) C 6 0.56 1.92 0.029 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H8O2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.18588 2. CR ( 1) C 2 2.00000 -10.27029 3. CR ( 1) C 3 2.00000 -10.19475 4. CR ( 1) C 4 2.00000 -10.20083 5. CR ( 1) C 5 2.00000 -10.20101 6. CR ( 1) C 6 2.00000 -10.26625 7. CR ( 1) C 7 2.00000 -10.19649 8. CR ( 1) C 8 2.00000 -10.20625 9. CR ( 1) O 11 2.00000 -19.19448 10. CR ( 1) O 15 2.00000 -19.12734 11. LP ( 1) O 11 1.98003 -0.52642 50(v),109(v),52(v),112(v) 12. LP ( 2) O 11 1.86022 -0.32729 53(v),111(v) 13. LP ( 1) O 15 1.97806 -0.53574 69(v),41(v),37(v),158(g) 14. LP ( 2) O 15 1.88996 -0.24582 37(v),41(v),70(v),72(v) 49(r) 15. BD ( 1) C 1- C 2 1.99097 -0.55007 44(v),80(v),154(v),79(v) 16. BD ( 1) C 1- H 16 1.98907 -0.47107 41(v),42(v) 17. BD ( 1) C 1- H 17 1.97645 -0.47910 43(v),42(v) 18. BD ( 1) C 1- H 18 1.97645 -0.47910 43(v),42(v) 19. BD ( 1) C 2- C 3 1.98177 -0.56771 47(v),55(v),45(g),89(v) 44(g),154(v),129(v),38(v) 59(v) 20. BD ( 1) C 2- O 15 1.99588 -0.88721 45(v),41(g),80(v) 21. BD ( 2) C 2- O 15 1.97353 -0.35894 46(v),39(v),40(v) 22. BD ( 1) C 3- C 4 1.97442 -0.58079 45(g),51(v),57(v),47(g) 41(g),37(v),100(v),69(v) 49(g),99(v),129(v) 23. BD ( 1) C 3- C 8 1.97711 -0.58765 44(g),55(g),56(v),49(v) 41(g),120(v),42(v),57(g) 89(v),119(v) 24. BD ( 2) C 3- C 8 1.63944 -0.24710 48(v),43(v),53(v),46(g) 121(v),91(v),92(v),122(v) 71(v) 25. BD ( 1) C 4- C 5 1.97683 -0.59555 54(v),41(v),44(g),80(v) 50(g),110(v),51(g),49(g) 26. BD ( 2) C 4- C 5 1.69879 -0.25506 53(v),46(v),82(v),113(v) 115(v) 27. BD ( 1) C 4- H 14 1.98050 -0.48159 45(v),50(v),79(v),44(g) 47(g),99(v) 28. BD ( 1) C 5- C 6 1.98181 -0.61441 52(g),47(g),49(v),56(v) 90(v),119(v),51(g),89(v) 29. BD ( 1) C 5- H 13 1.98018 -0.50072 52(v),44(v),54(v),47(g) 89(v) 30. BD ( 1) C 6- C 7 1.97524 -0.60718 50(g),57(v),51(v),58(v) 55(g),129(v),56(g),99(v) 142(v),130(v) 31. BD ( 2) C 6- C 7 1.61174 -0.25730 46(v),48(v),132(v),102(v) 141(v),53(g) 32. BD ( 1) C 6- O 11 1.99509 -0.81614 55(v),47(v) 33. BD ( 1) C 7- C 8 1.97698 -0.59463 54(v),41(v),79(v),45(g) 52(g),109(v),56(g),57(g) 34. BD ( 1) C 7- H 10 1.98056 -0.49020 50(v),45(v),54(v),129(v) 55(g) 35. BD ( 1) C 8- H 9 1.98159 -0.49480 44(v),52(v),79(v),119(v) 45(g),55(g) 36. BD ( 1) O 11- H 12 1.98864 -0.70111 52(v),109(v),110(v) ------ non-Lewis ---------------------------------- 37. BD*( 1) C 1- C 2 0.05308 0.38913 38. BD*( 1) C 1- H 16 0.00443 0.46444 39. BD*( 1) C 1- H 17 0.00618 0.43730 40. BD*( 1) C 1- H 18 0.00618 0.43730 41. BD*( 1) C 2- C 3 0.06618 0.44869 42. BD*( 1) C 2- O 15 0.00964 0.60158 43. BD*( 2) C 2- O 15 0.14395 0.02831 44. BD*( 1) C 3- C 4 0.02068 0.56880 45. BD*( 1) C 3- C 8 0.02205 0.56774 46. BD*( 2) C 3- C 8 0.39730 0.03066 47. BD*( 1) C 4- C 5 0.01321 0.58850 48. BD*( 2) C 4- C 5 0.30489 0.03129 49. BD*( 1) C 4- H 14 0.01586 0.48197 50. BD*( 1) C 5- C 6 0.02717 0.54756 51. BD*( 1) C 5- H 13 0.01336 0.44519 52. BD*( 1) C 6- C 7 0.02483 0.55140 53. BD*( 2) C 6- C 7 0.38692 0.02182 54. BD*( 1) C 6- O 11 0.02236 0.35134 55. BD*( 1) C 7- C 8 0.01207 0.58649 56. BD*( 1) C 7- H 10 0.01200 0.46681 57. BD*( 1) C 8- H 9 0.01279 0.46223 58. BD*( 1) O 11- H 12 0.00812 0.39954 59. RY ( 1) C 1 0.00139 0.87310 60. RY ( 2) C 1 0.00072 1.04407 61. RY ( 3) C 1 0.00030 1.53400 62. RY ( 4) C 1 0.00010 1.33542 63. RY ( 5) C 1 0.00002 1.68363 64. RY ( 6) C 1 0.00001 2.51522 65. RY ( 7) C 1 0.00001 2.69053 66. RY ( 8) C 1 0.00000 1.32356 67. RY ( 9) C 1 0.00000 2.46780 68. RY (10) C 1 0.00000 2.28130 69. RY ( 1) C 2 0.01632 0.81747 70. RY ( 2) C 2 0.00534 1.56286 71. RY ( 3) C 2 0.00212 1.43966 72. RY ( 4) C 2 0.00179 1.80199 73. RY ( 5) C 2 0.00075 1.93055 74. RY ( 6) C 2 0.00071 1.61059 75. RY ( 7) C 2 0.00020 2.38452 76. RY ( 8) C 2 0.00005 3.15586 77. RY ( 9) C 2 0.00004 1.56829 78. RY (10) C 2 0.00000 2.26800 79. RY ( 1) C 3 0.00503 1.25683 80. RY ( 2) C 3 0.00466 1.23031 81. RY ( 3) C 3 0.00069 1.40800 82. RY ( 4) C 3 0.00065 0.72215 83. RY ( 5) C 3 0.00062 1.92177 84. RY ( 6) C 3 0.00025 1.89724 85. RY ( 7) C 3 0.00012 2.36541 86. RY ( 8) C 3 0.00006 3.52403 87. RY ( 9) C 3 0.00002 2.76479 88. RY (10) C 3 0.00000 2.34331 89. RY ( 1) C 4 0.00538 1.23224 90. RY ( 2) C 4 0.00332 0.80965 91. RY ( 3) C 4 0.00078 1.80961 92. RY ( 4) C 4 0.00033 0.83575 93. RY ( 5) C 4 0.00023 1.25187 94. RY ( 6) C 4 0.00010 2.31869 95. RY ( 7) C 4 0.00004 3.88390 96. RY ( 8) C 4 0.00002 2.42756 97. RY ( 9) C 4 0.00001 1.71565 98. RY (10) C 4 0.00000 2.32191 99. RY ( 1) C 5 0.00408 1.20044 100. RY ( 2) C 5 0.00240 0.78351 101. RY ( 3) C 5 0.00054 1.90462 102. RY ( 4) C 5 0.00043 0.69616 103. RY ( 5) C 5 0.00027 1.29812 104. RY ( 6) C 5 0.00010 2.37835 105. RY ( 7) C 5 0.00006 3.21731 106. RY ( 8) C 5 0.00002 2.90286 107. RY ( 9) C 5 0.00002 1.73725 108. RY (10) C 5 0.00000 2.33475 109. RY ( 1) C 6 0.00634 0.91805 110. RY ( 2) C 6 0.00266 1.22131 111. RY ( 3) C 6 0.00205 1.94405 112. RY ( 4) C 6 0.00138 1.95376 113. RY ( 5) C 6 0.00081 1.91749 114. RY ( 6) C 6 0.00052 1.92248 115. RY ( 7) C 6 0.00016 0.65170 116. RY ( 8) C 6 0.00013 2.47275 117. RY ( 9) C 6 0.00003 3.33179 118. RY (10) C 6 0.00000 2.33891 119. RY ( 1) C 7 0.00469 1.21669 120. RY ( 2) C 7 0.00275 0.77205 121. RY ( 3) C 7 0.00067 0.66702 122. RY ( 4) C 7 0.00049 1.90225 123. RY ( 5) C 7 0.00025 1.13977 124. RY ( 6) C 7 0.00009 2.40883 125. RY ( 7) C 7 0.00004 3.94443 126. RY ( 8) C 7 0.00003 1.78052 127. RY ( 9) C 7 0.00001 2.24640 128. RY (10) C 7 0.00000 2.39403 129. RY ( 1) C 8 0.00425 1.27315 130. RY ( 2) C 8 0.00194 0.84435 131. RY ( 3) C 8 0.00087 1.84879 132. RY ( 4) C 8 0.00036 0.77655 133. RY ( 5) C 8 0.00012 1.20649 134. RY ( 6) C 8 0.00010 2.43055 135. RY ( 7) C 8 0.00003 3.41209 136. RY ( 8) C 8 0.00002 2.75166 137. RY ( 9) C 8 0.00002 1.72782 138. RY (10) C 8 0.00000 2.35182 139. RY ( 1) H 9 0.00082 0.64010 140. RY ( 1) H 10 0.00104 0.58564 141. RY ( 1) O 11 0.00124 1.00340 142. RY ( 2) O 11 0.00118 1.21607 143. RY ( 3) O 11 0.00008 1.82710 144. RY ( 4) O 11 0.00003 1.57871 145. RY ( 5) O 11 0.00002 1.71931 146. RY ( 6) O 11 0.00001 1.96293 147. RY ( 7) O 11 0.00000 2.41886 148. RY ( 8) O 11 0.00000 1.86535 149. RY ( 9) O 11 0.00000 3.43807 150. RY (10) O 11 0.00000 2.34402 151. RY ( 1) H 12 0.00141 0.63677 152. RY ( 1) H 13 0.00099 0.58945 153. RY ( 1) H 14 0.00188 0.61204 154. RY ( 1) O 15 0.00207 1.18080 155. RY ( 2) O 15 0.00041 1.03881 156. RY ( 3) O 15 0.00014 1.75795 157. RY ( 4) O 15 0.00004 1.57114 158. RY ( 5) O 15 0.00004 3.07364 159. RY ( 6) O 15 0.00002 2.07553 160. RY ( 7) O 15 0.00001 1.82330 161. RY ( 8) O 15 0.00000 2.01249 162. RY ( 9) O 15 0.00000 2.01758 163. RY (10) O 15 0.00000 3.08753 164. RY ( 1) H 16 0.00157 0.65398 165. RY ( 1) H 17 0.00075 0.67493 166. RY ( 1) H 18 0.00075 0.67493 ------------------------------- Total Lewis 70.31129 ( 97.6546%) Valence non-Lewis 1.58325 ( 2.1990%) Rydberg non-Lewis 0.10546 ( 0.1465%) ------------------------------- Total unit 1 72.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 11 2 15 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 D 2 15 S 3 4 D 3 8 D 4 5 S 4 14 S 5 6 S 5 13 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 11 12 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3148266 words of 99904802 available 80 candidate reference structure(s) calculated by SR LEWIS NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 23 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.36 above minimum (rhomin=1.68871) Initial loops searched 88 bonding pattern(s); 3 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.09 kcal/mol for reference 3 Reference 1: rho*=1.68871, f(w)=0.96775 converged after 103 iterations Reference 2: rho*=1.69164, f(w)=0.96803 converged after 118 iterations Reference 3: rho*=2.03140, f(w)=0.85954 converged after 123 iterations low weight, neglected in multi-reference treatment Multi-ref( 2): D(W)=0.03841, F(W)=0.26936 converged after 222 iterations 1 reference structure has low weight (<35.0% of 14.8%); discarded Delocalization list threshold set to 1.09 kcal/mol for reference 4 Reference 4: rho*=2.16608, f(w)=0.86703 converged after 115 iterations low weight, neglected in multi-reference treatment 1 reference structure has low weight (<35.0% of 14.8%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.50001 1.68871 0.07132 0.96775 0.98014 0.98014 2 0.49999 1.69164 0.07144 0.96803 0.98054 0.98054 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2. C 1 0 1 0 0 0 0 0 0 0 0 0 0 0 2 0 0 3. C 0 1 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 2 0 0 0 0 0 0 0 0 1 0 0 0 5. C 0 0 0 2 0 1 0 0 0 0 0 0 1 0 0 0 0 6. C 0 0 0 0 1 0 2 0 0 0 1 0 0 0 0 0 0 7. C 0 0 0 0 0 2 0 1 0 1 0 0 0 0 0 0 0 8. C 0 0 2 0 0 0 1 0 1 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 11. O 0 0 0 0 0 1 0 0 0 0 2 1 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 13. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 15. O 0 2 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 ---- --- 1. C 1 2. C 0 3. C 0 4. C 0 5. C 0 6. C 0 7. C 0 8. C 0 9. H 0 10. H 0 11. O 0 12. H 0 13. H 0 14. H 0 15. O 0 16. H 0 17. H 0 18. H 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 25.63 2* 25.29 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8 3 5.74 ( C 3- C 8), ( C 6- C 7), C 7- C 8, C 3 4 (2) 4.01 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 6- C 7), C 6- O 11, C 7- C 8, C 5, ( O 11) 5 3.58 ( C 6- C 7), C 6- O 11, C 7, ( O 11) 6 2.75 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 8 7 2.74 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 4 8 2.71 C 2- C 3, ( C 2- O 15), ( C 3- C 8), O 15 9 2.62 C 2- C 3, ( C 2- O 15), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, O 15 10 1.72 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7 11 (2) 1.70 ( C 2- C 3), C 2- O 15, C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 3, ( O 15) 12 (2) 1.67 ( C 2- C 3), C 2- O 15, C 3, ( O 15) 13 1.50 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5 14 (2) 1.43 ( C 1- C 2), C 2- O 15, C 1, ( O 15) 15 (2) 1.43 ( C 1- C 2), C 2- O 15, C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 1, ( O 15) 16 0.56 C 1- C 2, ( C 1- H 17), ( C 2- O 15), O 15 17 0.56 C 1- C 2, ( C 1- H 18), ( C 2- O 15), O 15 18 0.56 C 1- C 2, ( C 1- H 17), ( C 2- O 15), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, O 15 19 0.56 C 1- C 2, ( C 1- H 18), ( C 2- O 15), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, O 15 20 0.45 ( C 5- C 6), C 6- O 11, C 5, ( O 11) 21 0.29 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 6- O 11, C 7- C 8, ( O 11- H 12), H 12 22 0.28 C 2- C 3, ( C 2- O 15), ( C 3- C 8), C 8 23 0.28 ( C 6- C 7), C 6- O 11, ( O 11- H 12), H 12 24 0.25 C 3- C 4, ( C 3- C 8), ( C 4- H 14), C 8 25 0.24 C 6- C 7, ( C 6- O 11), ( C 7- H 10), O 11 26 0.23 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 8- H 9), C 6 27 0.23 ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 6 28 0.23 C 2- C 3, ( C 2- O 15), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 4 29 0.23 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 13), ( C 6- C 7), ( C 6- O 11), C 7- C 8, O 11 30 0.23 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 6- O 11, C 7- C 8, ( O 11- H 12), C 7 31 0.22 C 3- C 4, ( C 3- C 8), ( C 4- H 14), ( C 6- C 7), C 7- C 8, C 6 32 0.21 ( C 6- C 7), C 6- O 11, ( O 11- H 12), C 7 33 0.20 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- O 11), C 7- C 8, ( C 7- H 10), O 11 34 0.20 C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), ( C 4- H 14), C 5- C 6, ( C 6- C 7), C 7- C 8, C 8 35 0.20 C 5- C 6, ( C 5- H 13), ( C 6- O 11), O 11 36 0.19 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 5- H 13), ( C 6- C 7), C 7- C 8, C 5, H 13 37 0.19 C 1- C 2, ( C 1- H 17), ( C 2- O 15), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, H 17 38 0.19 C 1- C 2, ( C 1- H 18), ( C 2- O 15), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, H 18 39 0.19 ( C 4- C 5), ( C 5- H 13), C 5, H 13 40 0.18 C 4- C 5, ( C 4- H 14), ( C 5- C 6), C 6 41 0.18 C 1- C 2, ( C 1- H 17), ( C 2- O 15), H 17 42 0.18 C 1- C 2, ( C 1- H 18), ( C 2- O 15), H 18 43 0.17 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 4 44 0.17 C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 7- H 10), C 3 45 0.16 ( C 1- C 2), C 2- C 3, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 4 46 0.16 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 47 0.16 ( C 3- C 4), C 3- C 8, ( C 8- H 9), C 4 48 0.15 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 49 0.15 ( C 3- C 8), C 5- C 6, ( C 5- H 13), ( C 6- C 7), C 7- C 8, H 13 50 0.15 ( C 3- C 4), C 4- C 5, ( C 5- H 13), H 13 51 0.14 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), ( C 4- H 14), C 5- C 6, ( C 6- C 7), C 7- C 8, C 4, H 14 52 0.14 ( C 4- C 5), ( C 4- H 14), C 4, H 14 53 0.14 ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 5 54 0.14 C 2- C 3, ( C 2- O 15), C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, O 15 55 0.14 ( C 3- C 8), C 7- C 8, ( C 7- H 10), C 3 56 0.13 C 1- C 2, ( C 1- H 16), ( C 2- O 15), O 15 57 0.13 C 6- C 7, ( C 6- O 11), ( C 7- C 8), C 8 58 0.13 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 8- H 9), C 8, H 9 59 0.13 C 5- C 6, ( C 5- H 13), ( C 6- C 7), C 7 60 0.13 ( C 7- C 8), ( C 8- H 9), C 8, H 9 61 0.13 ( C 3- C 4), ( C 4- C 5), C 4, C 5 62 0.13 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), ( C 6- C 7), C 7- C 8, C 4, C 5 63 0.13 ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 4, C 5 64 0.12 ( C 7- C 8), ( C 7- H 10), C 7, H 10 65 0.12 ( C 4- C 5), ( C 5- C 6), C 4, C 5 66 0.12 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7 67 0.12 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 7- H 10), C 7, H 10 68 0.12 C 1- C 2, ( C 1- H 16), ( C 2- O 15), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, O 15 69 0.11 C 3- C 4, ( C 3- C 8), ( C 4- H 14), ( C 6- C 7), C 7- C 8, H 14 70 0.12 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- O 11), C 8 71 0.11 ( C 3- C 8), ( C 4- C 5), ( C 4- H 14), C 5- C 6, ( C 6- C 7), C 7- C 8, C 4, H 14 72 0.11 C 4- C 5, ( C 4- H 14), ( C 5- C 6), H 14 73 0.11 ( C 3- C 4), ( C 4- H 14), C 4, H 14 74 0.11 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 13), ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 7 75 0.11 ( C 3- C 4), C 4- C 5, ( C 5- H 13), C 3 76 0.11 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- O 11), O 11 77 0.11 C 3- C 4, ( C 3- C 8), ( C 4- H 14), H 14 78 0.11 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- H 9), H 9 79 0.10 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 7- C 8, ( C 7- H 10), H 10 80 0.10 ( C 3- C 4), C 3- C 8, ( C 8- H 9), H 9 81 0.10 ( C 3- C 8), C 5- C 6, ( C 5- H 13), ( C 6- C 7), C 7- C 8, C 3 82 0.10 ( C 2- C 3), C 3- C 8, ( C 7- C 8), C 7 83-137 2.87 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0289 1.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0009 0.0011 1.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9446 --- 0.9108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0564 --- 0.1097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0205 0.1043 1.4263 0.0000 0.0000 0.0000 1.4306 0.0000 c 0.0000 0.9108 --- 1.3300 0.0000 0.0000 0.0000 1.3508 0.0000 i 0.0000 0.1097 --- 0.0963 0.0000 0.0000 0.0000 0.0798 0.0000 4. C t 0.0000 0.0000 1.4263 0.0492 1.4803 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.3300 --- 1.3842 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0963 --- 0.0961 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4803 0.0734 1.4216 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.3842 --- 1.3366 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0961 --- 0.0851 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4216 0.0125 1.4236 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.3366 --- 1.3411 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0851 --- 0.0824 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4236 0.0705 1.4767 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3411 --- 1.4061 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0824 --- 0.0705 0.0000 8. C t 0.0000 0.0000 1.4306 0.0000 0.0000 0.0000 1.4767 0.0485 0.9844 c 0.0000 0.0000 1.3508 0.0000 0.0000 0.0000 1.4061 --- 0.7436 i 0.0000 0.0000 0.0798 0.0000 0.0000 0.0000 0.0705 --- 0.2408 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9844 0.0076 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7436 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2408 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9842 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7328 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2514 0.0000 0.0000 11. O t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0755 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6525 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.4230 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.9831 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7490 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2341 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.9822 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7177 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2645 0.0000 0.0000 0.0000 0.0000 0.0000 15. O t 0.0000 1.9698 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.2869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.6830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2596 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2393 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2393 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9969 0.9851 0.9851 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7373 0.7458 0.7458 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2596 0.2393 0.2393 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.9698 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.2869 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.6830 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.9822 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7177 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2645 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.9831 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7490 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2341 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 1.0755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.4230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9842 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2514 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. O t 0.0000 1.9321 0.9899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.5005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.4895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.9899 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.5005 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.4895 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0092 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. O t 0.0000 0.0000 0.0000 0.0000 0.0000 2.0173 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9680 3.1734 0.7946 2. C 3.9913 3.1422 0.8491 3. C 3.8774 3.5916 0.2858 4. C 3.8889 3.4319 0.4569 5. C 3.8851 3.4698 0.4153 6. C 3.9207 3.3302 0.5905 7. C 3.8844 3.4800 0.4044 8. C 3.8917 3.5005 0.3912 9. H 0.9844 0.7436 0.2408 10. H 0.9842 0.7328 0.2514 11. O 2.0654 1.1529 0.9125 12. H 0.9899 0.5005 0.4895 13. H 0.9831 0.7490 0.2341 14. H 0.9822 0.7177 0.2645 15. O 1.9698 1.2869 0.6830 16. H 0.9969 0.7373 0.2596 17. H 0.9851 0.7458 0.2393 18. H 0.9851 0.7458 0.2393 $NRTSTR STR ! Wgt = 25.63% LONE 11 2 15 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 D 2 15 S 3 4 D 3 8 D 4 5 S 4 14 S 5 6 S 5 13 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 11 12 END END STR ! Wgt = 25.29% LONE 11 2 15 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 D 2 15 D 3 4 S 3 8 S 4 5 S 4 14 D 5 6 S 5 13 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 11 12 END END $END Maximum scratch memory used by NBO was 3297665 words Maximum scratch memory used by G09NBO was 154165 words Read Unf file /scratch/webmo-13362/114013/Gau-9720.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C8H8O2 4'-hydroxyacetophenone NAtoms= 18 NBasis= 166 NBsUse= 166 ICharg= 0 Multip= 1 NE= 72 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 18 LenBuf= 4000 N= 18 0 0 0 0 Recovered energy= -460.114394694 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-9\SP\RB3LYP\6-31G(d)\C8H8O2\BESSELMAN\25-Apr-2017\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C8H8O2 4'-hydroxyacetophenone\\0,1\C\C,1,1.521883619\C,2,1.492669711,1 ,118.8647342\C,3,1.404231828,2,118.3385732,1,180.,0\C,4,1.387813743,3, 121.0435727,2,180.,0\C,5,1.40233714,4,119.7570419,3,0.,0\C,6,1.4003669 55,5,120.0620875,4,0.,0\C,3,1.405372461,4,118.3921834,5,0.,0\H,8,1.085 609401,3,120.1802739,4,180.,0\H,7,1.085196809,8,121.4846093,3,180.,0\O ,6,1.36219303,5,122.5694781,4,180.,0\H,11,0.970419173,6,109.1172579,5, 0.,0\H,5,1.0888192,6,119.8835432,7,180.,0\H,4,1.085114086,5,120.801612 6,6,180.,0\O,2,1.223515647,1,120.2587812,3,180.,0\H,1,1.091311095,2,10 8.5751237,3,180.,0\H,1,1.096706366,2,111.1969639,3,-59.76853753,0\H,1, 1.096706366,2,111.1969639,3,59.76853753,0\\Version=EM64L-G09RevD.01\St ate=1-A'\HF=-460.1143947\RMSD=7.896e-09\Dipole=1.0035947,0.,0.2081037\ Quadrupole=-8.6150416,-1.881934,10.4969756,0.,2.9410178,0.\PG=CS [SG(C 8H6O2),X(H2)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 25 19:40:01 2017.