Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556314/Gau-2784.inp" -scrdir="/scratch/webmo-13362/556314/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2785. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ----------- C8H8O2N(-1) ----------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 H 9 B9 8 A8 7 D7 0 H 8 B10 7 A9 6 D8 0 O 7 B11 6 A10 5 D9 0 H 6 B12 5 A11 4 D10 0 H 5 B13 4 A12 9 D11 0 H 3 B14 4 A13 5 D12 0 O 2 B15 1 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.53706 B2 1.35699 B3 1.43006 B4 1.40739 B5 1.3868 B6 1.45117 B7 1.45136 B8 1.38484 B9 1.0955 B10 1.08935 B11 1.26422 B12 1.08958 B13 1.08448 B14 1.01174 B15 1.23508 B16 1.09153 B17 1.09831 B18 1.09831 A1 113.35406 A2 131.43153 A3 124.49196 A4 120.34024 A5 123.96596 A6 113.0721 A7 122.68377 A8 119.40923 A9 117.05011 A10 123.64883 A11 119.51718 A12 118.78972 A13 113.09678 A14 120.86367 A15 108.04583 A16 111.86674 A17 111.86674 D1 180. D2 0. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 180. D14 180. D15 -60.36288 D16 60.36288 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 1.537063 3 7 0 1.245812 0.000000 2.074989 4 6 0 1.689565 0.000000 3.434462 5 6 0 0.834156 0.000000 4.552054 6 6 0 1.358801 0.000000 5.835786 7 6 0 2.779634 0.000000 6.130978 8 6 0 3.608127 0.000000 4.939326 9 6 0 3.078008 0.000000 3.659971 10 1 0 3.753722 0.000000 2.797686 11 1 0 4.687503 0.000000 5.086390 12 8 0 3.251418 0.000000 7.303863 13 1 0 0.684196 0.000000 6.691407 14 1 0 -0.238012 0.000000 4.389121 15 1 0 2.007357 0.000000 1.408910 16 8 0 -1.060177 0.000000 2.170653 17 1 0 -1.037837 0.000000 -0.338132 18 1 0 0.504045 0.885942 -0.409065 19 1 0 0.504045 -0.885942 -0.409065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537063 0.000000 3 N 2.420253 1.356986 0.000000 4 C 3.827553 2.540620 1.430064 0.000000 5 C 4.627851 3.128256 2.511038 1.407386 0.000000 6 C 5.991890 4.508366 3.762495 2.423997 1.386803 7 C 6.731660 5.369396 4.336318 2.908513 2.505570 8 C 6.116822 4.959231 3.712810 2.438338 2.800873 9 C 4.782208 3.739100 2.422624 1.406637 2.414680 10 H 4.681610 3.959747 2.609963 2.160146 3.406122 11 H 6.916940 5.879661 4.573158 3.422938 3.890218 12 O 7.994882 6.620249 5.600320 4.172727 3.662732 13 H 6.726296 5.199556 4.650455 3.408586 2.144603 14 H 4.395570 2.861972 2.748990 2.151029 1.084478 15 H 2.452450 2.011444 1.011737 2.050330 3.354959 16 O 2.415722 1.235075 2.307972 3.026267 3.042953 17 H 1.091530 2.143236 3.322379 4.655232 5.236246 18 H 1.098312 2.196900 2.739642 4.118623 5.050403 19 H 1.098312 2.196900 2.739642 4.118623 5.050403 6 7 8 9 10 6 C 0.000000 7 C 1.451173 0.000000 8 C 2.421385 1.451356 0.000000 9 C 2.773057 2.488956 1.384838 0.000000 10 H 3.868553 3.472705 2.146583 1.095502 0.000000 11 H 3.412016 2.175116 1.089349 2.150616 2.471865 12 O 2.395255 1.264216 2.391292 3.648016 4.534087 13 H 1.089577 2.169087 3.408688 3.862634 4.958130 14 H 2.154682 3.484286 3.885294 3.395239 4.297279 15 H 4.474132 4.784802 3.876377 2.492702 2.231252 16 O 4.391430 5.516186 5.427578 4.398026 4.854564 17 H 6.622774 7.511488 7.031112 5.738031 5.726464 18 H 6.365035 6.981071 6.247040 4.895634 4.650651 19 H 6.365035 6.981071 6.247040 4.895634 4.650651 11 12 13 14 15 11 H 0.000000 12 O 2.641880 0.000000 13 H 4.313066 2.639266 0.000000 14 H 4.974624 4.546630 2.480119 0.000000 15 H 4.550499 6.024795 5.445689 3.731400 0.000000 16 O 6.444947 6.703707 4.845622 2.365915 3.160699 17 H 7.887012 8.763435 7.237390 4.794439 3.510750 18 H 6.963207 8.235425 7.157797 4.935396 2.519896 19 H 6.963207 8.235425 7.157797 4.935396 2.519896 16 17 18 19 16 O 0.000000 17 H 2.508885 0.000000 18 H 3.144301 1.779698 0.000000 19 H 3.144301 1.779698 1.771884 0.000000 Stoichiometry C8H8NO2(1-) Framework group CS[SG(C8H6NO2),X(H2)] Deg. of freedom 34 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 -3.526894 1.801280 0.000000 2 6 0 -2.519620 0.640261 0.000000 3 7 0 -1.226083 1.050350 0.000000 4 6 0 0.000000 0.314276 0.000000 5 6 0 0.086253 -1.090464 -0.000000 6 6 0 1.323803 -1.716317 -0.000000 7 6 0 2.590472 -1.008184 -0.000000 8 6 0 2.435355 0.434859 -0.000000 9 6 0 1.196539 1.053818 0.000000 10 1 0 1.141863 2.147955 0.000000 11 1 0 3.347035 1.031114 -0.000000 12 8 0 3.715453 -1.584951 -0.000000 13 1 0 1.374949 -2.804693 -0.000000 14 1 0 -0.830381 -1.670011 -0.000000 15 1 0 -1.087348 2.052530 0.000000 16 8 0 -2.905216 -0.533079 0.000000 17 1 0 -4.532408 1.376568 0.000000 18 1 0 -3.414235 2.440578 0.885942 19 1 0 -3.414235 2.440578 -0.885942 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6051515 0.5419933 0.4725538 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 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 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 **** 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 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 **** 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 **** 19 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 135 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 135 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 553.6465783107 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 181 RedAO= T EigKep= 4.78D-04 NBF= 135 46 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 135 46 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -514.905210666 A.U. after 19 cycles NFock= 19 Conv=0.46D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.97744 -18.87989 -14.23878 -10.15649 -10.08745 Alpha occ. eigenvalues -- -10.05179 -10.04323 -10.02840 -10.01601 -9.99796 Alpha occ. eigenvalues -- -9.99370 -0.89274 -0.79582 -0.77473 -0.66205 Alpha occ. eigenvalues -- -0.62164 -0.56904 -0.53909 -0.46601 -0.43228 Alpha occ. eigenvalues -- -0.40259 -0.37616 -0.34816 -0.33443 -0.29775 Alpha occ. eigenvalues -- -0.28267 -0.27611 -0.26399 -0.25890 -0.24577 Alpha occ. eigenvalues -- -0.23706 -0.20230 -0.17806 -0.17115 -0.16413 Alpha occ. eigenvalues -- -0.11645 -0.10485 -0.07815 -0.02242 0.01031 Alpha virt. eigenvalues -- 0.14776 0.17636 0.18526 0.22375 0.22792 Alpha virt. eigenvalues -- 0.24518 0.27185 0.27841 0.30722 0.31890 Alpha virt. eigenvalues -- 0.33515 0.35718 0.35984 0.39466 0.43014 Alpha virt. eigenvalues -- 0.45346 0.47433 0.47772 0.51049 0.54791 Alpha virt. eigenvalues -- 0.56610 0.64506 0.64521 0.66154 0.68144 Alpha virt. eigenvalues -- 0.68770 0.69022 0.72120 0.73397 0.73539 Alpha virt. eigenvalues -- 0.74999 0.75700 0.76312 0.79569 0.79815 Alpha virt. eigenvalues -- 0.80331 0.83687 0.85049 0.85394 0.86378 Alpha virt. eigenvalues -- 0.87003 0.94066 0.94608 0.95858 0.96916 Alpha virt. eigenvalues -- 0.97703 0.97872 1.00139 1.00625 1.01930 Alpha virt. eigenvalues -- 1.02983 1.05335 1.06768 1.09442 1.10983 Alpha virt. eigenvalues -- 1.14922 1.15495 1.16271 1.16625 1.23154 Alpha virt. eigenvalues -- 1.24413 1.25848 1.31585 1.33434 1.35742 Alpha virt. eigenvalues -- 1.41112 1.42465 1.43943 1.44728 1.46988 Alpha virt. eigenvalues -- 1.50409 1.51290 1.60317 1.62447 1.62625 Alpha virt. eigenvalues -- 1.63599 1.66499 1.69022 1.69513 1.71615 Alpha virt. eigenvalues -- 1.77944 1.85220 1.89849 1.93641 1.93974 Alpha virt. eigenvalues -- 1.96214 1.97388 1.98658 2.01042 2.03676 Alpha virt. eigenvalues -- 2.04982 2.07469 2.09264 2.09867 2.14760 Alpha virt. eigenvalues -- 2.15288 2.17403 2.21043 2.21938 2.22534 Alpha virt. eigenvalues -- 2.27310 2.30444 2.31278 2.31799 2.33287 Alpha virt. eigenvalues -- 2.44982 2.46133 2.48705 2.50052 2.50615 Alpha virt. eigenvalues -- 2.50955 2.56798 2.57927 2.68660 2.77586 Alpha virt. eigenvalues -- 2.79733 2.80882 2.81450 2.82109 2.85032 Alpha virt. eigenvalues -- 2.92450 2.93912 3.00090 3.05064 3.07939 Alpha virt. eigenvalues -- 3.12868 3.21205 3.29560 3.44253 3.56321 Alpha virt. eigenvalues -- 4.16232 4.18689 4.23594 4.26207 4.29874 Alpha virt. eigenvalues -- 4.32370 4.45883 4.50806 4.56368 4.71759 Alpha virt. eigenvalues -- 4.98447 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.97744 -18.87989 -14.23878 -10.15649 -10.08745 1 1 C 1S 0.00000 0.00000 -0.00000 0.00134 0.99291 2 2S 0.00008 0.00000 0.00005 -0.00017 0.05024 3 2PX -0.00002 0.00000 -0.00003 -0.00011 0.00004 4 2PY 0.00002 0.00000 0.00000 0.00020 0.00018 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00094 0.00001 0.00002 0.00489 -0.01797 7 3PX -0.00090 -0.00001 -0.00007 0.00198 -0.00087 8 3PY -0.00010 -0.00001 0.00001 -0.00177 0.00105 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00006 -0.00000 -0.00008 -0.00025 -0.00917 11 4YY 0.00001 0.00000 -0.00001 -0.00039 -0.00926 12 4ZZ -0.00002 0.00000 -0.00002 -0.00010 -0.00911 13 4XY 0.00004 -0.00000 0.00003 0.00016 0.00009 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00002 0.00000 0.00004 0.99293 -0.00159 17 2S 0.00044 0.00001 0.00022 0.04844 -0.00033 18 2PX 0.00002 0.00000 0.00032 0.00040 0.00009 19 2PY -0.00005 0.00000 0.00008 -0.00026 -0.00011 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00220 -0.00007 -0.00068 -0.00764 0.00357 22 3PX 0.00130 -0.00003 -0.00021 0.00150 -0.00321 23 3PY 0.00443 -0.00005 0.00009 -0.00559 0.00182 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00011 0.00000 0.00012 -0.00869 -0.00033 26 4YY -0.00074 0.00000 0.00006 -0.00842 -0.00034 27 4ZZ -0.00008 0.00001 -0.00001 -0.00947 -0.00014 28 4XY -0.00024 -0.00000 0.00004 0.00048 0.00011 29 4XZ 0.00000 0.00000 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0.00004 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00018 -0.00187 -0.00098 0.00057 0.00059 52 3PX 0.00070 -0.00159 -0.00037 -0.00388 -0.00094 53 3PY -0.00151 0.00094 0.00046 -0.00238 0.00038 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00011 0.00004 0.00020 0.00017 0.00003 56 4YY -0.00003 -0.00001 0.00010 0.00012 0.00003 57 4ZZ -0.00005 0.00005 -0.00000 0.00000 -0.00002 58 4XY 0.00006 -0.00004 -0.00012 -0.00014 -0.00006 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00001 -0.00001 -0.00000 0.00002 -0.00000 62 2S -0.00004 -0.00010 0.00001 0.00016 0.00001 63 2PX 0.00002 0.00008 -0.00002 0.00002 0.00003 64 2PY 0.00006 -0.00002 0.00001 -0.00003 -0.00002 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00009 0.00313 0.00077 -0.00165 -0.00022 67 3PX -0.00025 0.00156 0.00051 0.00133 -0.00020 68 3PY -0.00142 0.00067 0.00025 -0.00153 0.00018 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00004 0.00004 -0.00002 -0.00002 -0.00002 71 4YY -0.00006 0.00003 -0.00004 -0.00007 -0.00001 72 4ZZ -0.00001 -0.00000 -0.00001 0.00004 -0.00001 73 4XY -0.00002 -0.00003 0.00002 0.00007 0.00003 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00001 0.00003 0.00000 -0.00001 -0.00001 77 2S 0.00004 0.00023 0.00002 -0.00006 -0.00006 78 2PX -0.00001 -0.00004 0.00001 -0.00003 -0.00000 79 2PY -0.00000 0.00003 -0.00001 -0.00004 -0.00001 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00023 -0.00376 -0.00055 -0.00058 0.00051 82 3PX 0.00070 0.00055 0.00009 0.00077 -0.00017 83 3PY 0.00020 -0.00297 -0.00026 0.00025 0.00032 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00001 -0.00007 0.00001 0.00001 0.00001 86 4YY 0.00001 -0.00003 -0.00000 -0.00000 -0.00000 87 4ZZ 0.00002 0.00006 0.00000 -0.00003 -0.00003 88 4XY 0.00001 0.00002 0.00000 -0.00001 -0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.00000 -0.00008 -0.00000 -0.00001 0.00000 92 2S -0.00000 0.00018 -0.00001 -0.00004 0.00001 93 2PX 0.00000 0.00019 0.00000 0.00002 0.00000 94 2PY -0.00001 -0.00010 -0.00000 0.00002 0.00001 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00024 -0.00028 0.00026 0.00031 -0.00019 97 3PX 0.00014 -0.00630 -0.00017 -0.00017 0.00014 98 3PY 0.00040 0.00323 0.00008 0.00079 -0.00007 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00001 -0.00063 -0.00000 -0.00003 -0.00001 101 4YY 0.00000 -0.00024 -0.00000 0.00001 0.00000 102 4ZZ -0.00000 -0.00018 -0.00000 -0.00001 -0.00000 103 4XY -0.00000 0.00031 -0.00000 -0.00001 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.00003 0.00000 0.00002 -0.00001 107 2S 0.00001 0.00022 0.00001 0.00013 -0.00002 108 2PX -0.00001 -0.00005 0.00000 0.00005 0.00002 109 2PY 0.00000 0.00002 0.00001 -0.00005 -0.00001 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00018 -0.00362 -0.00046 -0.00195 0.00008 112 3PX -0.00021 0.00266 0.00021 0.00091 -0.00008 113 3PY 0.00028 0.00128 0.00006 0.00067 -0.00005 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00001 -0.00005 0.00001 -0.00004 -0.00000 116 4YY -0.00001 -0.00004 0.00001 0.00001 0.00000 117 4ZZ 0.00001 0.00006 -0.00000 0.00004 -0.00001 118 4XY -0.00000 0.00002 -0.00001 0.00003 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 C 1S 0.00000 -0.00001 -0.00000 -0.00003 -0.00001 122 2S -0.00000 -0.00008 0.00004 -0.00020 -0.00004 123 2PX 0.00001 0.00007 0.00001 -0.00012 -0.00001 124 2PY -0.00001 -0.00006 0.00001 0.00004 -0.00001 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.00008 0.00291 0.00040 0.00404 0.00034 127 3PX -0.00054 0.00039 0.00020 -0.00059 -0.00008 128 3PY 0.00035 -0.00150 -0.00047 -0.00203 -0.00019 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00001 0.00005 -0.00008 0.00007 -0.00000 131 4YY -0.00001 0.00001 -0.00001 0.00000 0.00001 132 4ZZ 0.00000 0.00000 -0.00001 -0.00005 -0.00002 133 4XY 0.00001 -0.00001 0.00001 -0.00002 0.00001 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S -0.00003 0.00004 0.00003 0.00006 0.00001 137 2S -0.00014 0.00029 0.00020 0.00055 -0.00000 138 11 H 1S -0.00000 -0.00011 0.00000 -0.00003 0.00000 139 2S -0.00001 -0.00089 -0.00004 -0.00026 0.00005 140 12 O 1S -0.00000 0.99268 -0.00000 -0.00001 -0.00000 141 2S -0.00001 0.02524 -0.00001 -0.00004 -0.00000 142 2PX -0.00000 -0.00085 -0.00000 0.00000 0.00000 143 2PY 0.00000 0.00044 -0.00000 0.00001 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.00011 0.01631 0.00006 0.00029 -0.00003 146 3PX -0.00005 -0.00194 -0.00000 -0.00011 -0.00002 147 3PY -0.00002 0.00099 0.00001 -0.00008 -0.00000 148 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XX -0.00000 -0.00798 -0.00001 -0.00000 0.00000 150 4YY -0.00001 -0.00825 -0.00000 -0.00004 -0.00000 151 4ZZ -0.00000 -0.00832 -0.00000 -0.00001 -0.00001 152 4XY 0.00000 -0.00022 0.00000 0.00001 -0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 H 1S 0.00002 -0.00011 -0.00000 0.00004 0.00001 156 2S 0.00010 -0.00090 -0.00005 0.00014 0.00011 157 14 H 1S 0.00006 0.00004 0.00003 0.00008 -0.00002 158 2S -0.00099 0.00034 0.00019 0.00017 0.00005 159 15 H 1S 0.00015 0.00001 0.00032 -0.00046 -0.00008 160 2S 0.00012 -0.00001 -0.00049 -0.00098 0.00034 161 16 O 1S 0.99269 -0.00000 -0.00000 -0.00004 -0.00001 162 2S 0.02542 -0.00000 -0.00000 0.00066 -0.00008 163 2PX 0.00032 -0.00001 -0.00001 0.00005 -0.00003 164 2PY 0.00105 -0.00000 -0.00002 -0.00003 -0.00001 165 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.01527 -0.00001 0.00018 -0.00455 0.00001 167 3PX 0.00072 0.00001 -0.00005 -0.00123 0.00055 168 3PY 0.00170 0.00000 0.00003 -0.00199 -0.00006 169 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XX -0.00824 0.00000 -0.00006 0.00035 0.00004 171 4YY -0.00787 -0.00000 -0.00004 -0.00004 0.00003 172 4ZZ -0.00834 -0.00001 -0.00000 0.00056 -0.00012 173 4XY 0.00016 0.00000 -0.00006 -0.00025 0.00009 174 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00002 -0.00000 -0.00000 -0.00013 -0.00001 177 2S -0.00032 -0.00001 -0.00004 0.00016 0.00269 178 18 H 1S 0.00004 0.00000 0.00001 -0.00022 -0.00003 179 2S 0.00007 0.00000 -0.00001 0.00030 0.00276 180 19 H 1S 0.00004 0.00000 0.00001 -0.00022 -0.00003 181 2S 0.00007 0.00000 -0.00001 0.00030 0.00276 6 7 8 9 10 O O O O O Eigenvalues -- -10.05179 -10.04323 -10.02840 -10.01601 -9.99796 1 1 C 1S -0.00003 -0.00000 -0.00000 -0.00001 -0.00000 2 2S -0.00003 -0.00001 -0.00003 -0.00005 -0.00001 3 2PX 0.00014 -0.00001 0.00002 0.00002 -0.00001 4 2PY -0.00004 -0.00000 -0.00001 -0.00001 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00160 -0.00003 0.00038 0.00054 -0.00004 7 3PX 0.00022 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0.00000 0.00069 171 4YY -0.01726 0.00000 0.00000 0.00000 -0.00001 172 4ZZ -0.00541 0.00000 0.00000 0.00000 0.00009 173 4XY 0.00000 0.00000 0.00000 0.00000 -0.00000 174 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 175 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 176 17 H 1S 0.00002 -0.00034 -0.00036 -0.00000 0.00000 177 2S 0.00225 0.00634 -0.00087 0.00000 -0.00003 178 18 H 1S 0.00000 0.00001 0.00004 -0.00002 0.00000 179 2S -0.00015 0.00040 0.00171 -0.00080 -0.00000 180 19 H 1S 0.00000 0.00001 0.00004 -0.00002 0.00000 181 2S -0.00015 0.00040 0.00171 -0.00080 -0.00000 171 172 173 174 175 171 4YY 0.00298 172 4ZZ 0.00001 0.00033 173 4XY -0.00000 0.00000 0.00153 174 4XZ -0.00000 -0.00000 0.00000 0.00017 175 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00181 176 17 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 177 2S -0.00013 -0.00002 0.00008 0.00000 -0.00000 178 18 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 179 2S 0.00003 0.00000 0.00000 0.00000 -0.00002 180 19 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 181 2S 0.00003 0.00000 0.00000 0.00000 -0.00002 176 177 178 179 180 176 17 H 1S 0.20984 177 2S 0.09996 0.13458 178 18 H 1S -0.00040 -0.00476 0.21133 179 2S -0.00633 -0.01172 0.11108 0.15508 180 19 H 1S -0.00040 -0.00476 -0.00043 -0.00687 0.21133 181 2S -0.00633 -0.01172 -0.00687 -0.01971 0.11108 181 181 2S 0.15508 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.67859 3 2PX 0.71393 4 2PY 0.71196 5 2PZ 0.70568 6 3S 0.65113 7 3PX 0.36556 8 3PY 0.35060 9 3PZ 0.34799 10 4XX 0.00378 11 4YY -0.00169 12 4ZZ 0.00485 13 4XY 0.00752 14 4XZ 0.00136 15 4YZ 0.01164 16 2 C 1S 1.99191 17 2S 0.71867 18 2PX 0.69634 19 2PY 0.73353 20 2PZ 0.54675 21 3S 0.27762 22 3PX 0.07440 23 3PY 0.01761 24 3PZ 0.31081 25 4XX 0.00514 26 4YY 0.01404 27 4ZZ -0.02934 28 4XY 0.03957 29 4XZ 0.01392 30 4YZ 0.01824 31 3 N 1S 1.99162 32 2S 0.76338 33 2PX 0.81241 34 2PY 0.79360 35 2PZ 0.95111 36 3S 0.90519 37 3PX 0.34202 38 3PY 0.40579 39 3PZ 0.69701 40 4XX 0.00752 41 4YY 0.01609 42 4ZZ -0.02725 43 4XY 0.00687 44 4XZ 0.00953 45 4YZ 0.00126 46 4 C 1S 1.99174 47 2S 0.70046 48 2PX 0.65833 49 2PY 0.75077 50 2PZ 0.68184 51 3S 0.37127 52 3PX 0.05100 53 3PY 0.04566 54 3PZ 0.44699 55 4XX 0.00388 56 4YY 0.00287 57 4ZZ -0.02470 58 4XY 0.01851 59 4XZ 0.00865 60 4YZ 0.00762 61 5 C 1S 1.99191 62 2S 0.70448 63 2PX 0.76940 64 2PY 0.73602 65 2PZ 0.57463 66 3S 0.51069 67 3PX 0.18083 68 3PY 0.23503 69 3PZ 0.45377 70 4XX 0.00990 71 4YY 0.00258 72 4ZZ -0.02508 73 4XY 0.01196 74 4XZ 0.00392 75 4YZ 0.00680 76 6 C 1S 1.99187 77 2S 0.69955 78 2PX 0.75149 79 2PY 0.72150 80 2PZ 0.60342 81 3S 0.57003 82 3PX 0.19929 83 3PY 0.20208 84 3PZ 0.50370 85 4XX 0.00206 86 4YY 0.01273 87 4ZZ -0.02431 88 4XY 0.00957 89 4XZ 0.00527 90 4YZ 0.00145 91 7 C 1S 1.99230 92 2S 0.71367 93 2PX 0.73096 94 2PY 0.73436 95 2PZ 0.52426 96 3S 0.38747 97 3PX 0.03445 98 3PY 0.07037 99 3PZ 0.34570 100 4XX 0.01307 101 4YY 0.00330 102 4ZZ -0.02740 103 4XY 0.02639 104 4XZ 0.01765 105 4YZ 0.00761 106 8 C 1S 1.99187 107 2S 0.69985 108 2PX 0.73108 109 2PY 0.73822 110 2PZ 0.60898 111 3S 0.56005 112 3PX 0.16891 113 3PY 0.22887 114 3PZ 0.50342 115 4XX 0.00820 116 4YY 0.00296 117 4ZZ -0.02429 118 4XY 0.01294 119 4XZ 0.00345 120 4YZ 0.00347 121 9 C 1S 1.99190 122 2S 0.70395 123 2PX 0.76593 124 2PY 0.71305 125 2PZ 0.59611 126 3S 0.50360 127 3PX 0.24064 128 3PY 0.18197 129 3PZ 0.48381 130 4XX 0.00214 131 4YY 0.01252 132 4ZZ -0.02538 133 4XY 0.00974 134 4XZ 0.00980 135 4YZ 0.00140 136 10 H 1S 0.53885 137 2S 0.41636 138 11 H 1S 0.53583 139 2S 0.41235 140 12 O 1S 1.99237 141 2S 0.88547 142 2PX 0.91633 143 2PY 1.05347 144 2PZ 0.91055 145 3S 1.06261 146 3PX 0.55072 147 3PY 0.69573 148 3PZ 0.64252 149 4XX -0.00477 150 4YY -0.01419 151 4ZZ -0.01299 152 4XY 0.00734 153 4XZ 0.00608 154 4YZ 0.00164 155 13 H 1S 0.53572 156 2S 0.40679 157 14 H 1S 0.53015 158 2S 0.34664 159 15 H 1S 0.51644 160 2S 0.18281 161 16 O 1S 1.99243 162 2S 0.89778 163 2PX 1.08247 164 2PY 0.91655 165 2PZ 0.88111 166 3S 1.04965 167 3PX 0.67188 168 3PY 0.45636 169 3PZ 0.60169 170 4XX -0.01335 171 4YY -0.00122 172 4ZZ -0.01070 173 4XY 0.00722 174 4XZ 0.00088 175 4YZ 0.00853 176 17 H 1S 0.52357 177 2S 0.31688 178 18 H 1S 0.52465 179 2S 0.33463 180 19 H 1S 0.52465 181 2S 0.33463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.403266 0.313552 -0.135601 0.005736 0.000372 0.000004 2 C 0.313552 4.373396 0.273370 -0.032521 -0.004875 0.000357 3 N -0.135601 0.273370 7.269712 0.190901 -0.061157 0.004783 4 C 0.005736 -0.032521 0.190901 4.692703 0.543492 -0.014885 5 C 0.000372 -0.004875 -0.061157 0.543492 5.099591 0.392483 6 C 0.000004 0.000357 0.004783 -0.014885 0.392483 5.397374 7 C 0.000000 0.000008 0.000212 -0.034233 0.011338 0.387963 8 C -0.000000 -0.000064 0.004923 -0.020065 -0.040348 -0.078537 9 C -0.000495 0.005961 -0.050524 0.493206 -0.063932 -0.041917 10 H -0.000010 0.000099 -0.012831 -0.059768 0.007417 -0.000280 11 H -0.000000 0.000001 -0.000102 0.005681 -0.000115 0.010625 12 O 0.000000 -0.000000 -0.000000 -0.000037 0.006555 -0.084456 13 H -0.000000 -0.000007 -0.000106 0.004743 -0.054631 0.316389 14 H 0.000431 0.004609 -0.013371 -0.033280 0.331653 -0.040638 15 H 0.001137 -0.028750 0.285477 -0.026252 0.005729 -0.000024 16 O -0.082064 0.588685 -0.091678 -0.000407 -0.006737 0.000459 17 H 0.349263 -0.019649 0.005080 -0.000078 -0.000003 -0.000000 18 H 0.344614 -0.022485 0.003532 -0.000026 -0.000009 -0.000000 19 H 0.344614 -0.022485 0.003532 -0.000026 -0.000009 -0.000000 7 8 9 10 11 12 1 C 0.000000 -0.000000 -0.000495 -0.000010 -0.000000 0.000000 2 C 0.000008 -0.000064 0.005961 0.000099 0.000001 -0.000000 3 N 0.000212 0.004923 -0.050524 -0.012831 -0.000102 -0.000000 4 C -0.034233 -0.020065 0.493206 -0.059768 0.005681 -0.000037 5 C 0.011338 -0.040348 -0.063932 0.007417 -0.000115 0.006555 6 C 0.387963 -0.078537 -0.041917 -0.000280 0.010625 -0.084456 7 C 4.341360 0.391793 0.007337 0.003046 -0.030195 0.525078 8 C 0.391793 5.352030 0.423155 -0.032337 0.312465 -0.085000 9 C 0.007337 0.423155 5.154261 0.313775 -0.056244 0.007041 10 H 0.003046 -0.032337 0.313775 0.733535 -0.010266 -0.000085 11 H -0.030195 0.312465 -0.056244 -0.010266 0.713656 0.002965 12 O 0.525078 -0.085000 0.007041 -0.000085 0.002965 8.318282 13 H -0.032379 0.010291 0.000309 0.000025 -0.000277 0.002562 14 H 0.002855 -0.000196 0.006632 -0.000245 0.000017 -0.000051 15 H -0.000024 -0.000129 -0.007657 0.013150 -0.000035 -0.000000 16 O 0.000001 -0.000005 0.000251 0.000004 -0.000000 0.000000 17 H -0.000000 -0.000000 0.000004 0.000000 0.000000 -0.000000 18 H -0.000000 -0.000000 0.000005 -0.000006 0.000000 0.000000 19 H -0.000000 -0.000000 0.000005 -0.000006 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000000 0.000431 0.001137 -0.082064 0.349263 0.344614 2 C -0.000007 0.004609 -0.028750 0.588685 -0.019649 -0.022485 3 N -0.000106 -0.013371 0.285477 -0.091678 0.005080 0.003532 4 C 0.004743 -0.033280 -0.026252 -0.000407 -0.000078 -0.000026 5 C -0.054631 0.331653 0.005729 -0.006737 -0.000003 -0.000009 6 C 0.316389 -0.040638 -0.000024 0.000459 -0.000000 -0.000000 7 C -0.032379 0.002855 -0.000024 0.000001 -0.000000 -0.000000 8 C 0.010291 -0.000196 -0.000129 -0.000005 -0.000000 -0.000000 9 C 0.000309 0.006632 -0.007657 0.000251 0.000004 0.000005 10 H 0.000025 -0.000245 0.013150 0.000004 0.000000 -0.000006 11 H -0.000277 0.000017 -0.000035 -0.000000 0.000000 0.000000 12 O 0.002562 -0.000051 -0.000000 0.000000 -0.000000 0.000000 13 H 0.703721 -0.008127 0.000005 -0.000003 0.000000 0.000000 14 H -0.008127 0.605541 -0.000262 0.021242 -0.000000 -0.000012 15 H 0.000005 -0.000262 0.451803 0.003773 -0.000164 0.000739 16 O -0.000003 0.021242 0.003773 8.096811 0.008078 0.001441 17 H 0.000000 -0.000000 -0.000164 0.008078 0.544345 -0.023209 18 H 0.000000 -0.000012 0.000739 0.001441 -0.023209 0.588568 19 H 0.000000 -0.000012 0.000739 0.001441 -0.023209 -0.033869 19 1 C 0.344614 2 C -0.022485 3 N 0.003532 4 C -0.000026 5 C -0.000009 6 C -0.000000 7 C -0.000000 8 C -0.000000 9 C 0.000005 10 H -0.000006 11 H 0.000000 12 O 0.000000 13 H 0.000000 14 H -0.000012 15 H 0.000739 16 O 0.001441 17 H -0.023209 18 H -0.033869 19 H 0.588568 Mulliken charges: 1 1 C -0.544819 2 C 0.570798 3 N -0.676152 4 C 0.285116 5 C -0.166815 6 C -0.249698 7 C 0.425841 8 C -0.237977 9 C -0.191175 10 H 0.044783 11 H 0.051824 12 O -0.692854 13 H 0.057483 14 H 0.123211 15 H 0.300745 16 O -0.541291 17 H 0.159543 18 H 0.140718 19 H 0.140718 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.103840 2 C 0.570798 3 N -0.375407 4 C 0.285116 5 C -0.043604 6 C -0.192215 7 C 0.425841 8 C -0.186152 9 C -0.146392 12 O -0.692854 16 O -0.541291 Electronic spatial extent (au): = 2271.6840 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.4451 Y= 6.7645 Z= 0.0000 Tot= 10.0592 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.6974 YY= -70.0830 ZZ= -67.6994 XY= 9.0887 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.5374 YY= 14.0769 ZZ= 16.4605 XY= 9.0887 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -116.9971 YYY= 16.9486 ZZZ= 0.0000 XYY= -31.1580 XXY= 73.2605 XXZ= -0.0000 XZZ= -6.3741 YZZ= -0.1187 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2886.9981 YYYY= -677.4557 ZZZZ= -72.6883 XXXY= 504.2500 XXXZ= -0.0000 YYYX= 352.9826 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -596.3782 XXZZ= -387.5614 YYZZ= -127.8454 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 101.0949 N-N= 5.536465783107D+02 E-N=-2.321047606439D+03 KE= 5.102371980207D+02 Symmetry A' KE= 4.907825995127D+02 Symmetry A" KE= 1.945459850800D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.977442 29.026891 2 O -18.879886 29.027200 3 O -14.238784 21.955614 4 O -10.156491 15.886271 5 O -10.087452 15.881513 6 O -10.051786 15.882347 7 O -10.043234 15.887635 8 O -10.028405 15.880847 9 O -10.016014 15.880742 10 O -9.997964 15.880298 11 O -9.993703 15.880358 12 O -0.892741 2.447624 13 O -0.795818 2.103348 14 O -0.774726 2.527703 15 O -0.662046 1.574557 16 O -0.621644 1.464894 17 O -0.569042 1.567222 18 O -0.539094 1.723022 19 O -0.466006 1.655293 20 O -0.432279 1.564663 21 O -0.402594 1.569192 22 O -0.376156 1.297124 23 O -0.348159 1.473389 24 O -0.334433 1.010017 25 O -0.297750 1.210058 26 O -0.282672 1.510216 27 O -0.276107 1.840599 28 O -0.263993 1.726926 29 O -0.258895 1.332478 30 O -0.245775 1.241779 31 O -0.237065 1.592543 32 O -0.202298 1.262767 33 O -0.178056 2.186290 34 O -0.171150 1.415553 35 O -0.164131 1.634079 36 O -0.116453 2.325712 37 O -0.104855 1.683346 38 O -0.078148 1.102975 39 O -0.022425 2.303876 40 O 0.010312 1.701638 41 V 0.147756 1.865938 42 V 0.176363 1.324218 43 V 0.185257 1.024489 44 V 0.223753 1.658889 45 V 0.227923 1.093357 46 V 0.245178 1.016509 47 V 0.271845 1.074555 48 V 0.278414 1.279855 49 V 0.307220 1.160674 50 V 0.318900 1.506064 51 V 0.335154 1.474016 52 V 0.357181 1.885787 53 V 0.359838 1.309593 54 V 0.394665 2.021414 55 V 0.430142 1.852240 56 V 0.453457 2.228627 57 V 0.474333 1.805054 58 V 0.477716 1.648332 59 V 0.510491 1.758965 60 V 0.547911 2.043290 61 V 0.566099 2.133654 62 V 0.645063 1.860775 63 V 0.645212 2.136073 64 V 0.661541 2.363404 65 V 0.681442 2.311821 66 V 0.687704 1.980910 67 V 0.690222 2.239218 68 V 0.721202 1.790529 69 V 0.733974 2.231084 70 V 0.735395 1.986711 71 V 0.749988 2.172978 72 V 0.757000 2.294854 73 V 0.763123 2.120676 74 V 0.795693 2.151368 75 V 0.798155 2.121521 76 V 0.803312 3.038988 77 V 0.836869 2.244816 78 V 0.850494 2.382491 79 V 0.853942 2.619007 80 V 0.863777 2.906771 81 V 0.870031 2.194609 82 V 0.940662 2.541602 83 V 0.946076 2.339225 84 V 0.958579 2.684649 85 V 0.969158 2.793683 86 V 0.977028 2.822040 87 V 0.978716 2.630616 88 V 1.001390 2.638669 89 V 1.006247 2.742384 90 V 1.019298 2.684140 91 V 1.029827 2.718501 92 V 1.053348 2.595483 93 V 1.067680 2.748966 94 V 1.094417 2.581781 95 V 1.109833 2.642910 96 V 1.149219 2.430301 97 V 1.154954 2.609453 98 V 1.162711 2.257557 99 V 1.166253 3.435373 100 V 1.231545 3.535917 101 V 1.244128 2.621582 102 V 1.258479 2.737545 103 V 1.315847 2.410762 104 V 1.334343 2.874321 105 V 1.357418 2.656681 106 V 1.411123 2.792106 107 V 1.424652 2.391995 108 V 1.439430 2.510328 109 V 1.447283 2.457945 110 V 1.469879 2.732555 111 V 1.504087 2.726824 112 V 1.512905 2.543146 113 V 1.603174 2.587864 114 V 1.624467 2.661427 115 V 1.626249 2.606018 116 V 1.635990 2.624558 117 V 1.664991 2.683104 118 V 1.690218 2.733317 119 V 1.695129 2.685769 120 V 1.716153 2.948613 121 V 1.779438 2.831443 122 V 1.852198 2.917703 123 V 1.898490 3.084867 124 V 1.936414 3.392722 125 V 1.939743 2.842592 126 V 1.962138 3.155884 127 V 1.973878 3.333049 128 V 1.986584 3.147914 129 V 2.010421 3.049320 130 V 2.036760 2.838736 131 V 2.049819 3.102550 132 V 2.074691 3.071922 133 V 2.092642 3.164908 134 V 2.098667 3.031562 135 V 2.147599 3.384188 136 V 2.152884 3.466623 137 V 2.174026 3.546971 138 V 2.210425 3.255738 139 V 2.219378 3.590176 140 V 2.225343 3.622164 141 V 2.273104 3.435999 142 V 2.304444 3.613144 143 V 2.312783 3.546832 144 V 2.317994 3.336235 145 V 2.332867 3.612943 146 V 2.449819 3.540526 147 V 2.461333 3.818184 148 V 2.487051 3.973475 149 V 2.500524 3.577978 150 V 2.506149 3.618286 151 V 2.509549 3.892548 152 V 2.567981 3.692728 153 V 2.579272 3.978124 154 V 2.686602 4.217160 155 V 2.775859 4.197520 156 V 2.797326 3.895988 157 V 2.808824 4.436468 158 V 2.814501 3.836400 159 V 2.821090 4.387964 160 V 2.850324 3.974506 161 V 2.924503 4.561594 162 V 2.939119 4.592392 163 V 3.000896 4.560083 164 V 3.050644 4.667003 165 V 3.079387 4.846048 166 V 3.128683 4.917976 167 V 3.212049 4.926361 168 V 3.295599 4.874330 169 V 3.442530 5.280905 170 V 3.563205 5.310702 171 V 4.162318 10.381681 172 V 4.186888 10.203412 173 V 4.235935 10.651472 174 V 4.262066 10.254136 175 V 4.298742 10.188983 176 V 4.323703 10.489974 177 V 4.458830 10.437945 178 V 4.508064 10.148242 179 V 4.563676 10.508437 180 V 4.717593 10.558033 181 V 4.984467 10.950096 Total kinetic energy from orbitals= 5.102371980207D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/556314/Gau-2785.EIn" output file "/scratch/webmo-13362/556314/Gau-2785.EOu" message file "/scratch/webmo-13362/556314/Gau-2785.EMs" fchk file "/scratch/webmo-13362/556314/Gau-2785.EFC" mat. el file "/scratch/webmo-13362/556314/Gau-2785.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/556314/Gau-2785.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 60 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 60 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 60 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 153 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 153 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 153 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 180 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 19 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 38 to matrix element file. Write BOND TYPES from file 0 offset 0 length 38 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 19 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 19 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 19 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 19 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 19 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 76 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 19 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 19 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 19 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 19 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 19 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 19 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 19 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 19 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 57 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 57 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 16471 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 16471 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 16471 length 16471 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 16471 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 32761 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 49413 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 181 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 32761 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 16471 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 16471 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 16471 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 16471 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /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: C8H8O2N(-1) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.08742 2 C 1 s Val( 2s) 1.14299 -0.10785 3 C 1 s Ryd( 3s) 0.00031 1.51411 4 C 1 s Ryd( 4s) 0.00001 4.21615 5 C 1 px Val( 2p) 1.20525 0.00942 6 C 1 px Ryd( 3p) 0.00160 0.72913 7 C 1 py Val( 2p) 1.18100 0.01738 8 C 1 py Ryd( 3p) 0.00089 0.68537 9 C 1 pz Val( 2p) 1.22982 0.00668 10 C 1 pz Ryd( 3p) 0.00005 0.73510 11 C 1 dxy Ryd( 3d) 0.00099 2.28078 12 C 1 dxz Ryd( 3d) 0.00023 1.84925 13 C 1 dyz Ryd( 3d) 0.00149 2.25434 14 C 1 dx2y2 Ryd( 3d) 0.00069 2.15421 15 C 1 dz2 Ryd( 3d) 0.00085 2.20293 16 C 2 s Cor( 1s) 2.00000 -10.15646 17 C 2 s Val( 2s) 0.77283 0.05504 18 C 2 s Ryd( 3s) 0.00338 1.49101 19 C 2 s Ryd( 4s) 0.00029 3.52925 20 C 2 px Val( 2p) 0.85294 0.16454 21 C 2 px Ryd( 3p) 0.00782 0.87445 22 C 2 py Val( 2p) 0.82105 0.17040 23 C 2 py Ryd( 3p) 0.01656 0.95347 24 C 2 pz Val( 2p) 0.85905 0.01808 25 C 2 pz Ryd( 3p) 0.00286 0.72764 26 C 2 dxy Ryd( 3d) 0.00277 2.70552 27 C 2 dxz Ryd( 3d) 0.00151 2.10267 28 C 2 dyz Ryd( 3d) 0.00215 2.20801 29 C 2 dx2y2 Ryd( 3d) 0.00238 2.56797 30 C 2 dz2 Ryd( 3d) 0.00039 2.42279 31 N 3 s Cor( 1s) 2.00000 -14.23873 32 N 3 s Val( 2s) 1.25183 -0.28075 33 N 3 s Ryd( 3s) 0.00074 1.71969 34 N 3 s Ryd( 4s) 0.00003 4.11556 35 N 3 px Val( 2p) 1.31948 -0.07171 36 N 3 px Ryd( 3p) 0.00100 1.40786 37 N 3 py Val( 2p) 1.37536 -0.09216 38 N 3 py Ryd( 3p) 0.00230 1.53078 39 N 3 pz Val( 2p) 1.65071 -0.11728 40 N 3 pz Ryd( 3p) 0.00183 0.93345 41 N 3 dxy Ryd( 3d) 0.00069 2.51089 42 N 3 dxz Ryd( 3d) 0.00114 2.04260 43 N 3 dyz Ryd( 3d) 0.00015 1.86726 44 N 3 dx2y2 Ryd( 3d) 0.00142 2.60507 45 N 3 dz2 Ryd( 3d) 0.00120 2.33882 46 C 4 s Cor( 1s) 2.00000 -10.05175 47 C 4 s Val( 2s) 0.83185 0.11272 48 C 4 s Ryd( 3s) 0.00075 1.15887 49 C 4 s Ryd( 4s) 0.00009 4.39616 50 C 4 px Val( 2p) 0.89558 0.17801 51 C 4 px Ryd( 3p) 0.00581 1.23880 52 C 4 py Val( 2p) 1.04776 0.16401 53 C 4 py Ryd( 3p) 0.00571 1.21444 54 C 4 pz Val( 2p) 1.16841 0.05629 55 C 4 pz Ryd( 3p) 0.00293 0.83177 56 C 4 dxy Ryd( 3d) 0.00102 2.66822 57 C 4 dxz Ryd( 3d) 0.00078 2.11030 58 C 4 dyz Ryd( 3d) 0.00071 2.11827 59 C 4 dx2y2 Ryd( 3d) 0.00075 2.66133 60 C 4 dz2 Ryd( 3d) 0.00050 2.51042 61 C 5 s Cor( 1s) 2.00000 -10.01598 62 C 5 s Val( 2s) 0.95769 0.09329 63 C 5 s Ryd( 3s) 0.00059 1.47468 64 C 5 s Ryd( 4s) 0.00006 4.16841 65 C 5 px Val( 2p) 1.17914 0.14324 66 C 5 px Ryd( 3p) 0.00376 1.22604 67 C 5 py Val( 2p) 1.08991 0.16729 68 C 5 py Ryd( 3p) 0.00417 1.03367 69 C 5 pz Val( 2p) 1.02876 0.07102 70 C 5 pz Ryd( 3p) 0.00071 0.79751 71 C 5 dxy Ryd( 3d) 0.00089 2.56263 72 C 5 dxz Ryd( 3d) 0.00049 2.01812 73 C 5 dyz Ryd( 3d) 0.00063 2.07349 74 C 5 dx2y2 Ryd( 3d) 0.00091 2.56558 75 C 5 dz2 Ryd( 3d) 0.00076 2.44983 76 C 6 s Cor( 1s) 2.00000 -9.99368 77 C 6 s Val( 2s) 0.98797 0.08283 78 C 6 s Ryd( 3s) 0.00120 1.24961 79 C 6 s Ryd( 4s) 0.00009 4.43062 80 C 6 px Val( 2p) 1.06130 0.19057 81 C 6 px Ryd( 3p) 0.00428 0.94865 82 C 6 py Val( 2p) 1.17536 0.14665 83 C 6 py Ryd( 3p) 0.00453 1.31936 84 C 6 pz Val( 2p) 1.10250 0.07879 85 C 6 pz Ryd( 3p) 0.00181 0.81152 86 C 6 dxy Ryd( 3d) 0.00080 2.54438 87 C 6 dxz Ryd( 3d) 0.00046 2.13972 88 C 6 dyz Ryd( 3d) 0.00027 1.97665 89 C 6 dx2y2 Ryd( 3d) 0.00104 2.57492 90 C 6 dz2 Ryd( 3d) 0.00072 2.43535 91 C 7 s Cor( 1s) 2.00000 -10.04320 92 C 7 s Val( 2s) 0.82472 0.14373 93 C 7 s Ryd( 3s) 0.00323 1.65499 94 C 7 s Ryd( 4s) 0.00015 3.87051 95 C 7 px Val( 2p) 0.87355 0.24266 96 C 7 px Ryd( 3p) 0.01568 1.09264 97 C 7 py Val( 2p) 0.98643 0.21264 98 C 7 py Ryd( 3p) 0.00869 1.09609 99 C 7 pz Val( 2p) 0.89382 0.10669 100 C 7 pz Ryd( 3p) 0.00133 0.83621 101 C 7 dxy Ryd( 3d) 0.00183 2.66728 102 C 7 dxz Ryd( 3d) 0.00211 2.24238 103 C 7 dyz Ryd( 3d) 0.00080 2.13726 104 C 7 dx2y2 Ryd( 3d) 0.00247 2.70398 105 C 7 dz2 Ryd( 3d) 0.00038 2.53571 106 C 8 s Cor( 1s) 2.00000 -9.99794 107 C 8 s Val( 2s) 0.98560 0.07995 108 C 8 s Ryd( 3s) 0.00139 1.23977 109 C 8 s Ryd( 4s) 0.00009 4.42562 110 C 8 px Val( 2p) 1.12743 0.16342 111 C 8 px Ryd( 3p) 0.00481 1.19860 112 C 8 py Val( 2p) 1.10824 0.16278 113 C 8 py Ryd( 3p) 0.00441 1.04622 114 C 8 pz Val( 2p) 1.11059 0.07429 115 C 8 pz Ryd( 3p) 0.00207 0.80463 116 C 8 dxy Ryd( 3d) 0.00102 2.56103 117 C 8 dxz Ryd( 3d) 0.00043 2.03703 118 C 8 dyz Ryd( 3d) 0.00030 2.06936 119 C 8 dx2y2 Ryd( 3d) 0.00079 2.54075 120 C 8 dz2 Ryd( 3d) 0.00072 2.43623 121 C 9 s Cor( 1s) 2.00000 -10.02838 122 C 9 s Val( 2s) 0.94983 0.07982 123 C 9 s Ryd( 3s) 0.00048 1.48305 124 C 9 s Ryd( 4s) 0.00007 4.14289 125 C 9 px Val( 2p) 1.08203 0.16153 126 C 9 px Ryd( 3p) 0.00348 0.88591 127 C 9 py Val( 2p) 1.16131 0.11794 128 C 9 py Ryd( 3p) 0.00395 1.29861 129 C 9 pz Val( 2p) 1.06984 0.05583 130 C 9 pz Ryd( 3p) 0.00066 0.77890 131 C 9 dxy Ryd( 3d) 0.00071 2.54273 132 C 9 dxz Ryd( 3d) 0.00096 2.10904 133 C 9 dyz Ryd( 3d) 0.00022 1.96214 134 C 9 dx2y2 Ryd( 3d) 0.00105 2.54478 135 C 9 dz2 Ryd( 3d) 0.00079 2.42942 136 H 10 s Val( 1s) 0.80909 0.21217 137 H 10 s Ryd( 2s) 0.00173 0.74181 138 H 11 s Val( 1s) 0.79132 0.25898 139 H 11 s Ryd( 2s) 0.00233 0.75824 140 O 12 s Cor( 1s) 2.00000 -18.87983 141 O 12 s Val( 2s) 1.70621 -0.42646 142 O 12 s Ryd( 3s) 0.00040 2.39753 143 O 12 s Ryd( 4s) 0.00004 3.53975 144 O 12 px Val( 2p) 1.62394 -0.02395 145 O 12 px Ryd( 3p) 0.00060 1.50846 146 O 12 py Val( 2p) 1.82362 -0.01597 147 O 12 py Ryd( 3p) 0.00152 1.41521 148 O 12 pz Val( 2p) 1.58040 -0.00577 149 O 12 pz Ryd( 3p) 0.00113 1.23909 150 O 12 dxy Ryd( 3d) 0.00270 2.59591 151 O 12 dxz Ryd( 3d) 0.00216 2.21193 152 O 12 dyz Ryd( 3d) 0.00058 2.10244 153 O 12 dx2y2 Ryd( 3d) 0.00259 2.51210 154 O 12 dz2 Ryd( 3d) 0.00083 2.29648 155 H 13 s Val( 1s) 0.78980 0.26702 156 H 13 s Ryd( 2s) 0.00224 0.76676 157 H 14 s Val( 1s) 0.75571 0.28338 158 H 14 s Ryd( 2s) 0.00183 0.81359 159 H 15 s Val( 1s) 0.60128 0.24166 160 H 15 s Ryd( 2s) 0.00254 0.77224 161 O 16 s Cor( 1s) 2.00000 -18.97735 162 O 16 s Val( 2s) 1.70480 -0.51468 163 O 16 s Ryd( 3s) 0.00056 2.03295 164 O 16 s Ryd( 4s) 0.00004 3.75418 165 O 16 px Val( 2p) 1.83257 -0.10349 166 O 16 px Ryd( 3p) 0.00153 1.36276 167 O 16 py Val( 2p) 1.59997 -0.11934 168 O 16 py Ryd( 3p) 0.00041 1.48048 169 O 16 pz Val( 2p) 1.51169 -0.09226 170 O 16 pz Ryd( 3p) 0.00138 1.16680 171 O 16 dxy Ryd( 3d) 0.00337 2.40797 172 O 16 dxz Ryd( 3d) 0.00030 1.99140 173 O 16 dyz Ryd( 3d) 0.00325 2.13403 174 O 16 dx2y2 Ryd( 3d) 0.00352 2.47522 175 O 16 dz2 Ryd( 3d) 0.00109 2.20550 176 H 17 s Val( 1s) 0.75152 0.20098 177 H 17 s Ryd( 2s) 0.00161 0.74294 178 H 18 s Val( 1s) 0.77180 0.17256 179 H 18 s Ryd( 2s) 0.00111 0.74482 180 H 19 s Val( 1s) 0.77180 0.17256 181 H 19 s Ryd( 2s) 0.00111 0.74482 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.76617 1.99999 4.75907 0.00711 6.76617 C 2 0.65401 2.00000 3.30588 0.04011 5.34599 N 3 -0.60789 2.00000 5.59738 0.01052 7.60789 C 4 0.03736 2.00000 3.94359 0.01905 5.96264 C 5 -0.26847 2.00000 4.25549 0.01298 6.26847 C 6 -0.34233 2.00000 4.32714 0.01519 6.34233 C 7 0.38481 2.00000 3.57852 0.03667 5.61519 C 8 -0.34790 2.00000 4.33186 0.01604 6.34790 C 9 -0.27539 2.00000 4.26302 0.01237 6.27539 H 10 0.18918 0.00000 0.80909 0.00173 0.81082 H 11 0.20635 0.00000 0.79132 0.00233 0.79365 O 12 -0.74672 2.00000 6.73417 0.01255 8.74672 H 13 0.20796 0.00000 0.78980 0.00224 0.79204 H 14 0.24246 0.00000 0.75571 0.00183 0.75754 H 15 0.39618 0.00000 0.60128 0.00254 0.60382 O 16 -0.66448 2.00000 6.64904 0.01544 8.66448 H 17 0.24687 0.00000 0.75152 0.00161 0.75313 H 18 0.22709 0.00000 0.77180 0.00111 0.77291 H 19 0.22709 0.00000 0.77180 0.00111 0.77291 ==================================================================== * Total * -1.00000 21.99996 57.78751 0.21253 80.00000 Natural Population --------------------------------------------------------- Core 21.99996 ( 99.9998% of 22) Valence 57.78751 ( 99.6336% of 58) Natural Minimal Basis 79.78747 ( 99.7343% of 80) Natural Rydberg Basis 0.21253 ( 0.2657% of 80) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.14)2p( 3.62) C 2 [core]2s( 0.77)2p( 2.53)3p( 0.03)3d( 0.01) N 3 [core]2s( 1.25)2p( 4.35)3p( 0.01) C 4 [core]2s( 0.83)2p( 3.11)3p( 0.01) C 5 [core]2s( 0.96)2p( 3.30)3p( 0.01) C 6 [core]2s( 0.99)2p( 3.34)3p( 0.01) C 7 [core]2s( 0.82)2p( 2.75)3p( 0.03)3d( 0.01) C 8 [core]2s( 0.99)2p( 3.35)3p( 0.01) C 9 [core]2s( 0.95)2p( 3.31)3p( 0.01) H 10 1s( 0.81) H 11 1s( 0.79) O 12 [core]2s( 1.71)2p( 5.03)3d( 0.01) H 13 1s( 0.79) H 14 1s( 0.76) H 15 1s( 0.60) O 16 [core]2s( 1.70)2p( 4.94)3d( 0.01) H 17 1s( 0.75) H 18 1s( 0.77) H 19 1s( 0.77) 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 75.49509 4.50491 11 21 0 8 6 5 2 2 1.89 76.40583 3.59417 11 21 0 8 5 4 3 2 1.86 76.41451 3.58549 11 21 0 8 4 4 4 2 1.81 77.11831 2.88169 11 22 0 7 3 4 5 2 1.79 77.81253 2.18747 11 23 0 6 2 4 6 2 1.78 77.80705 2.19295 11 25 0 4 1 4 7 2 1.71 77.80705 2.19295 11 25 0 4 1 4 8 2 1.69 77.80705 2.19295 11 25 0 4 1 4 9 2 1.65 77.81253 2.18747 11 23 0 6 1 4 10 2 1.58 77.41317 2.58683 11 22 0 7 1 4 11 2 1.51 76.94005 3.05995 11 21 0 8 1 4 12 2 1.50 77.18066 2.81934 11 22 0 7 0 4 13 3 1.79 77.81253 2.18747 11 23 0 6 2 4 14 2 1.79 77.81253 2.18747 11 23 0 6 2 4 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 21.99996 (100.000% of 22) Valence Lewis 55.81256 ( 96.229% of 58) ================== ============================= Total Lewis 77.81253 ( 97.266% of 80) ----------------------------------------------------- Valence non-Lewis 2.03858 ( 2.548% of 80) Rydberg non-Lewis 0.14889 ( 0.186% of 80) ================== ============================= Total non-Lewis 2.18747 ( 2.734% of 80) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) N 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) C 9 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 12 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. (2.00000) CR ( 1) O 16 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 12. (1.65100) LP ( 1) N 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0053 0.0000 -0.0121 0.0002 0.0000 0.0000 13. (1.16900) LP ( 1) C 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0220 0.0000 0.0047 0.0002 0.0000 0.0000 14. (1.97841) LP ( 1) O 12 s( 60.86%)p 0.64( 39.11%)d 0.00( 0.03%) 0.0000 0.7801 0.0070 0.0006 0.5580 -0.0014 -0.2823 0.0006 0.0000 0.0000 0.0113 0.0000 0.0000 -0.0083 0.0093 15. (1.89775) LP ( 2) O 12 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0028 -0.0001 0.0000 -0.4542 0.0036 -0.8901 0.0070 0.0000 0.0000 0.0208 0.0000 0.0000 0.0290 0.0001 16. (1.97583) LP ( 1) O 16 s( 59.83%)p 0.67( 40.13%)d 0.00( 0.04%) 0.0000 0.7735 0.0079 0.0005 -0.2111 0.0017 -0.5973 -0.0003 0.0000 0.0000 -0.0104 0.0000 0.0000 0.0131 0.0106 17. (1.86757) LP ( 2) O 16 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0026 0.0052 0.0009 0.9431 -0.0082 -0.3299 0.0019 0.0000 0.0000 0.0322 0.0000 0.0000 0.0261 0.0005 18. (1.98699) BD ( 1) C 1- C 2 ( 52.86%) 0.7270* C 1 s( 27.64%)p 2.62( 72.30%)d 0.00( 0.06%) 0.0000 0.5257 -0.0007 -0.0021 0.5729 -0.0051 -0.6283 -0.0029 0.0000 0.0000 -0.0218 0.0000 0.0000 -0.0004 -0.0113 ( 47.14%) 0.6866* C 2 s( 34.01%)p 1.94( 65.93%)d 0.00( 0.06%) 0.0000 0.5825 0.0270 -0.0029 -0.5523 -0.0033 0.5947 -0.0234 0.0000 0.0000 -0.0215 0.0000 0.0000 -0.0086 -0.0089 19. (1.99006) BD ( 1) C 1- H 17 ( 62.35%) 0.7896* C 1 s( 24.43%)p 3.09( 75.49%)d 0.00( 0.08%) 0.0000 0.4943 -0.0017 0.0003 -0.8067 0.0014 -0.3225 0.0081 0.0000 0.0000 0.0176 0.0000 0.0000 0.0161 -0.0142 ( 37.65%) 0.6136* H 17 s(100.00%) 1.0000 0.0005 20. (1.98467) BD ( 1) C 1- H 18 ( 61.35%) 0.7833* C 1 s( 23.95%)p 3.17( 75.96%)d 0.00( 0.08%) 0.0000 0.4894 -0.0004 0.0007 0.0997 -0.0114 0.5001 0.0046 0.7067 0.0026 0.0038 0.0062 0.0232 -0.0083 0.0136 ( 38.65%) 0.6217* H 18 s(100.00%) 1.0000 0.0012 21. (1.98467) BD ( 1) C 1- H 19 ( 61.35%) 0.7833* C 1 s( 23.95%)p 3.17( 75.96%)d 0.00( 0.08%) 0.0000 0.4894 -0.0004 0.0007 0.0997 -0.0114 0.5001 0.0046 -0.7067 -0.0026 0.0038 -0.0062 -0.0232 -0.0083 0.0136 ( 38.65%) 0.6217* H 19 s(100.00%) 1.0000 0.0012 22. (1.99142) BD ( 1) C 2- N 3 ( 36.82%) 0.6068* C 2 s( 32.59%)p 2.06( 67.29%)d 0.00( 0.12%) 0.0000 0.5708 -0.0078 0.0026 0.7988 0.0299 0.1843 0.0054 0.0000 0.0000 0.0178 0.0000 0.0000 0.0261 -0.0148 ( 63.18%) 0.7949* N 3 s( 37.71%)p 1.65( 62.22%)d 0.00( 0.07%) 0.0000 0.6141 -0.0064 -0.0017 -0.7439 -0.0051 -0.2622 0.0029 0.0000 0.0000 0.0122 0.0000 0.0000 0.0170 -0.0169 23. (1.99483) BD ( 1) C 2- O 16 ( 34.93%) 0.5910* C 2 s( 33.28%)p 2.00( 66.57%)d 0.00( 0.14%) 0.0000 0.5762 -0.0279 0.0034 -0.2307 -0.0200 -0.7800 -0.0615 0.0000 0.0000 0.0184 0.0000 0.0000 -0.0294 -0.0150 ( 65.07%) 0.8066* O 16 s( 40.15%)p 1.48( 59.55%)d 0.01( 0.30%) 0.0000 0.6334 -0.0147 -0.0012 0.2534 0.0033 0.7288 0.0118 0.0000 0.0000 0.0302 0.0000 0.0000 -0.0381 -0.0256 24. (1.98832) BD ( 2) C 2- O 16 ( 29.52%) 0.5434* C 2 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0419 0.0000 -0.0162 -0.0469 0.0000 0.0000 ( 70.48%) 0.8395* O 16 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0106 0.0000 0.0143 0.0470 0.0000 0.0000 25. (1.98649) BD ( 1) N 3- C 4 ( 63.25%) 0.7953* N 3 s( 37.24%)p 1.68( 62.71%)d 0.00( 0.05%) 0.0000 0.6102 -0.0001 -0.0011 0.6589 -0.0016 -0.4392 0.0066 0.0000 0.0000 -0.0137 0.0000 0.0000 0.0065 -0.0165 ( 36.75%) 0.6062* C 4 s( 27.04%)p 2.69( 72.86%)d 0.00( 0.10%) 0.0000 0.5196 -0.0204 0.0011 -0.7494 -0.0213 0.4076 0.0189 0.0000 0.0000 -0.0234 0.0000 0.0000 0.0130 -0.0176 26. (1.98268) BD ( 1) N 3- H 15 ( 70.28%) 0.8383* N 3 s( 24.95%)p 3.00( 74.96%)d 0.00( 0.09%) 0.0000 0.4995 0.0026 0.0030 0.1096 0.0024 0.8588 0.0065 0.0000 0.0000 0.0039 0.0000 0.0000 -0.0221 -0.0197 ( 29.72%) 0.5452* H 15 s(100.00%) 1.0000 0.0066 27. (1.97243) BD ( 1) C 4- C 5 ( 51.22%) 0.7156* C 4 s( 37.18%)p 1.69( 62.78%)d 0.00( 0.04%) 0.0000 0.6097 0.0076 -0.0008 -0.0080 -0.0153 -0.7922 -0.0024 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0160 -0.0121 ( 48.78%) 0.6985* C 5 s( 33.94%)p 1.94( 65.99%)d 0.00( 0.07%) 0.0000 0.5825 -0.0065 -0.0018 -0.0815 -0.0212 0.8079 0.0093 0.0000 0.0000 -0.0029 0.0000 0.0000 -0.0205 -0.0169 28. (1.97448) BD ( 1) C 4- C 9 ( 50.58%) 0.7112* C 4 s( 35.68%)p 1.80( 64.27%)d 0.00( 0.05%) 0.0000 0.5973 0.0033 -0.0002 0.6610 -0.0085 0.4534 0.0137 0.0000 0.0000 0.0172 0.0000 0.0000 0.0031 -0.0130 ( 49.42%) 0.7030* C 9 s( 35.18%)p 1.84( 64.75%)d 0.00( 0.07%) 0.0000 0.5931 -0.0045 -0.0021 -0.6989 -0.0184 -0.3982 0.0095 0.0000 0.0000 0.0173 0.0000 0.0000 0.0101 -0.0172 29. (1.97780) BD ( 1) C 5- C 6 ( 51.01%) 0.7142* C 5 s( 36.87%)p 1.71( 63.07%)d 0.00( 0.06%) 0.0000 0.6071 -0.0111 0.0003 0.7038 0.0027 -0.3663 -0.0345 0.0000 0.0000 -0.0129 0.0000 0.0000 0.0136 -0.0157 ( 48.99%) 0.6999* C 6 s( 37.00%)p 1.70( 62.93%)d 0.00( 0.07%) 0.0000 0.6080 -0.0184 -0.0026 -0.7065 -0.0345 0.3589 -0.0132 0.0000 0.0000 -0.0173 0.0000 0.0000 0.0104 -0.0157 30. (1.79760) BD ( 2) C 5- C 6 ( 47.47%) 0.6889* C 5 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 -0.0162 0.0000 0.0216 -0.0025 0.0000 0.0000 ( 52.53%) 0.7248* C 6 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 -0.0143 0.0000 -0.0133 0.0151 0.0000 0.0000 31. (1.98042) BD ( 1) C 5- H 14 ( 62.38%) 0.7898* C 5 s( 29.13%)p 2.43( 70.79%)d 0.00( 0.07%) 0.0000 0.5396 0.0145 0.0012 -0.7046 0.0120 -0.4597 0.0029 0.0000 0.0000 0.0196 0.0000 0.0000 0.0106 -0.0156 ( 37.62%) 0.6133* H 14 s(100.00%) 1.0000 0.0036 32. (1.98218) BD ( 1) C 6- C 7 ( 51.54%) 0.7179* C 6 s( 34.73%)p 1.88( 65.21%)d 0.00( 0.06%) 0.0000 0.5893 0.0051 -0.0025 0.7055 0.0210 0.3918 -0.0204 0.0000 0.0000 0.0173 0.0000 0.0000 0.0085 -0.0151 ( 48.46%) 0.6961* C 7 s( 34.17%)p 1.92( 65.77%)d 0.00( 0.06%) 0.0000 0.5844 0.0139 -0.0020 -0.6780 0.0160 -0.4439 -0.0255 0.0000 0.0000 0.0176 0.0000 0.0000 0.0126 -0.0103 33. (1.98199) BD ( 1) C 6- H 13 ( 60.55%) 0.7781* C 6 s( 28.20%)p 2.54( 71.73%)d 0.00( 0.07%) 0.0000 0.5310 0.0059 0.0049 0.0265 0.0041 -0.8465 0.0044 0.0000 0.0000 -0.0013 0.0000 0.0000 -0.0225 -0.0155 ( 39.45%) 0.6281* H 13 s(100.00%) 1.0000 0.0028 34. (1.98055) BD ( 1) C 7- C 8 ( 48.16%) 0.6940* C 7 s( 33.84%)p 1.95( 66.10%)d 0.00( 0.06%) 0.0000 0.5816 0.0134 -0.0017 -0.0297 0.0295 0.8119 0.0019 0.0000 0.0000 -0.0058 0.0000 0.0000 -0.0210 -0.0104 ( 51.84%) 0.7200* C 8 s( 34.81%)p 1.87( 65.13%)d 0.00( 0.06%) 0.0000 0.5900 0.0066 -0.0026 0.0941 0.0295 -0.8010 -0.0046 0.0000 0.0000 -0.0021 0.0000 0.0000 -0.0187 -0.0153 35. (1.99515) BD ( 1) C 7- O 12 ( 35.81%) 0.5984* C 7 s( 31.65%)p 2.15( 68.21%)d 0.00( 0.13%) 0.0000 0.5614 -0.0361 0.0062 0.7322 0.0575 -0.3767 -0.0300 0.0000 0.0000 -0.0262 0.0000 0.0000 0.0190 -0.0160 ( 64.19%) 0.8012* O 12 s( 39.12%)p 1.55( 60.64%)d 0.01( 0.24%) 0.0000 0.6253 -0.0136 -0.0014 -0.6927 -0.0113 0.3554 0.0058 0.0000 0.0000 -0.0353 0.0000 0.0000 0.0253 -0.0226 36. (1.98246) BD ( 2) C 7- O 12 ( 26.83%) 0.5179* C 7 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0464 0.0000 0.0447 -0.0227 0.0000 0.0000 ( 73.17%) 0.8554* O 12 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0108 0.0000 -0.0380 0.0196 0.0000 0.0000 37. (1.97886) BD ( 1) C 8- C 9 ( 48.63%) 0.6974* C 8 s( 36.76%)p 1.72( 63.17%)d 0.00( 0.07%) 0.0000 0.6060 -0.0212 -0.0023 -0.7062 -0.0114 0.3626 0.0373 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0133 -0.0159 ( 51.37%) 0.7167* C 9 s( 37.61%)p 1.66( 62.33%)d 0.00( 0.06%) 0.0000 0.6132 -0.0096 -0.0004 0.7127 0.0269 -0.3381 0.0174 0.0000 0.0000 -0.0156 0.0000 0.0000 0.0088 -0.0158 38. (1.81531) BD ( 2) C 8- C 9 ( 51.42%) 0.7171* 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 0.9997 -0.0126 0.0000 -0.0202 0.0027 0.0000 0.0000 ( 48.58%) 0.6970* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0165 0.0000 0.0148 -0.0128 0.0000 0.0000 39. (1.98240) BD ( 1) C 8- H 11 ( 60.48%) 0.7777* C 8 s( 28.37%)p 2.52( 71.55%)d 0.00( 0.07%) 0.0000 0.5326 0.0065 0.0049 0.7001 -0.0002 0.4746 -0.0081 0.0000 0.0000 0.0211 0.0000 0.0000 0.0079 -0.0154 ( 39.52%) 0.6287* H 11 s(100.00%) 1.0000 0.0028 40. (1.98123) BD ( 1) C 9- H 10 ( 59.66%) 0.7724* C 9 s( 27.12%)p 2.68( 72.80%)d 0.00( 0.08%) 0.0000 0.5206 0.0125 0.0023 -0.0442 0.0150 0.8519 -0.0097 0.0000 0.0000 -0.0036 0.0000 0.0000 -0.0230 -0.0162 ( 40.34%) 0.6352* H 10 s(100.00%) 1.0000 0.0024 ---------------- non-Lewis ---------------------------------------------------- 41. (0.06263) BD*( 1) C 1- C 2 ( 47.14%) 0.6866* C 1 s( 27.64%)p 2.62( 72.30%)d 0.00( 0.06%) 0.0000 -0.5257 0.0007 0.0021 -0.5729 0.0051 0.6283 0.0029 0.0000 0.0000 0.0218 0.0000 0.0000 0.0004 0.0113 ( 52.86%) -0.7270* C 2 s( 34.01%)p 1.94( 65.93%)d 0.00( 0.06%) 0.0000 -0.5825 -0.0270 0.0029 0.5523 0.0033 -0.5947 0.0234 0.0000 0.0000 0.0215 0.0000 0.0000 0.0086 0.0089 42. (0.00361) BD*( 1) C 1- H 17 ( 37.65%) 0.6136* C 1 s( 24.43%)p 3.09( 75.49%)d 0.00( 0.08%) 0.0000 -0.4943 0.0017 -0.0003 0.8067 -0.0014 0.3225 -0.0081 0.0000 0.0000 -0.0176 0.0000 0.0000 -0.0161 0.0142 ( 62.35%) -0.7896* H 17 s(100.00%) -1.0000 -0.0005 43. (0.00780) BD*( 1) C 1- H 18 ( 38.65%) 0.6217* C 1 s( 23.95%)p 3.17( 75.96%)d 0.00( 0.08%) 0.0000 -0.4894 0.0004 -0.0007 -0.0997 0.0114 -0.5001 -0.0046 -0.7067 -0.0026 -0.0038 -0.0062 -0.0232 0.0083 -0.0136 ( 61.35%) -0.7833* H 18 s(100.00%) -1.0000 -0.0012 44. (0.00780) BD*( 1) C 1- H 19 ( 38.65%) 0.6217* C 1 s( 23.95%)p 3.17( 75.96%)d 0.00( 0.08%) 0.0000 -0.4894 0.0004 -0.0007 -0.0997 0.0114 -0.5001 -0.0046 0.7067 0.0026 -0.0038 0.0062 0.0232 0.0083 -0.0136 ( 61.35%) -0.7833* H 19 s(100.00%) -1.0000 -0.0012 45. (0.06948) BD*( 1) C 2- N 3 ( 63.18%) 0.7949* C 2 s( 32.59%)p 2.06( 67.29%)d 0.00( 0.12%) 0.0000 0.5708 -0.0078 0.0026 0.7988 0.0299 0.1843 0.0054 0.0000 0.0000 0.0178 0.0000 0.0000 0.0261 -0.0148 ( 36.82%) -0.6068* N 3 s( 37.71%)p 1.65( 62.22%)d 0.00( 0.07%) 0.0000 0.6141 -0.0064 -0.0017 -0.7439 -0.0051 -0.2622 0.0029 0.0000 0.0000 0.0122 0.0000 0.0000 0.0170 -0.0169 46. (0.01343) BD*( 1) C 2- O 16 ( 65.07%) 0.8066* C 2 s( 33.28%)p 2.00( 66.57%)d 0.00( 0.14%) 0.0000 0.5762 -0.0279 0.0034 -0.2307 -0.0200 -0.7800 -0.0615 0.0000 0.0000 0.0184 0.0000 0.0000 -0.0294 -0.0150 ( 34.93%) -0.5910* O 16 s( 40.15%)p 1.48( 59.55%)d 0.01( 0.30%) 0.0000 0.6334 -0.0147 -0.0012 0.2534 0.0033 0.7288 0.0118 0.0000 0.0000 0.0302 0.0000 0.0000 -0.0381 -0.0256 47. (0.38553) BD*( 2) C 2- O 16 ( 70.48%) 0.8395* C 2 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0419 0.0000 -0.0162 -0.0469 0.0000 0.0000 ( 29.52%) -0.5434* O 16 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0106 0.0000 0.0143 0.0470 0.0000 0.0000 48. (0.02965) BD*( 1) N 3- C 4 ( 36.75%) 0.6062* N 3 s( 37.24%)p 1.68( 62.71%)d 0.00( 0.05%) 0.0000 -0.6102 0.0001 0.0011 -0.6589 0.0016 0.4392 -0.0066 0.0000 0.0000 0.0137 0.0000 0.0000 -0.0065 0.0165 ( 63.25%) -0.7953* C 4 s( 27.04%)p 2.69( 72.86%)d 0.00( 0.10%) 0.0000 -0.5196 0.0204 -0.0011 0.7494 0.0213 -0.4076 -0.0189 0.0000 0.0000 0.0234 0.0000 0.0000 -0.0130 0.0176 49. (0.01704) BD*( 1) N 3- H 15 ( 29.72%) 0.5452* N 3 s( 24.95%)p 3.00( 74.96%)d 0.00( 0.09%) 0.0000 -0.4995 -0.0026 -0.0030 -0.1096 -0.0024 -0.8588 -0.0065 0.0000 0.0000 -0.0039 0.0000 0.0000 0.0221 0.0197 ( 70.28%) -0.8383* H 15 s(100.00%) -1.0000 -0.0066 50. (0.02179) BD*( 1) C 4- C 5 ( 48.78%) 0.6985* C 4 s( 37.18%)p 1.69( 62.78%)d 0.00( 0.04%) 0.0000 0.6097 0.0076 -0.0008 -0.0080 -0.0153 -0.7922 -0.0024 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0160 -0.0121 ( 51.22%) -0.7156* C 5 s( 33.94%)p 1.94( 65.99%)d 0.00( 0.07%) 0.0000 0.5825 -0.0065 -0.0018 -0.0815 -0.0212 0.8079 0.0093 0.0000 0.0000 -0.0029 0.0000 0.0000 -0.0205 -0.0169 51. (0.01965) BD*( 1) C 4- C 9 ( 49.42%) 0.7030* C 4 s( 35.68%)p 1.80( 64.27%)d 0.00( 0.05%) 0.0000 -0.5973 -0.0033 0.0002 -0.6610 0.0085 -0.4534 -0.0137 0.0000 0.0000 -0.0172 0.0000 0.0000 -0.0031 0.0130 ( 50.58%) -0.7112* C 9 s( 35.18%)p 1.84( 64.75%)d 0.00( 0.07%) 0.0000 -0.5931 0.0045 0.0021 0.6989 0.0184 0.3982 -0.0095 0.0000 0.0000 -0.0173 0.0000 0.0000 -0.0101 0.0172 52. (0.01368) BD*( 1) C 5- C 6 ( 48.99%) 0.6999* C 5 s( 36.87%)p 1.71( 63.07%)d 0.00( 0.06%) 0.0000 -0.6071 0.0111 -0.0003 -0.7038 -0.0027 0.3663 0.0345 0.0000 0.0000 0.0129 0.0000 0.0000 -0.0136 0.0157 ( 51.01%) -0.7142* C 6 s( 37.00%)p 1.70( 62.93%)d 0.00( 0.07%) 0.0000 -0.6080 0.0184 0.0026 0.7065 0.0345 -0.3589 0.0132 0.0000 0.0000 0.0173 0.0000 0.0000 -0.0104 0.0157 53. (0.33472) BD*( 2) C 5- C 6 ( 52.53%) 0.7248* C 5 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 -0.0162 0.0000 0.0216 -0.0025 0.0000 0.0000 ( 47.47%) -0.6889* C 6 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 -0.0143 0.0000 -0.0133 0.0151 0.0000 0.0000 54. (0.01718) BD*( 1) C 5- H 14 ( 37.62%) 0.6133* C 5 s( 29.13%)p 2.43( 70.79%)d 0.00( 0.07%) 0.0000 -0.5396 -0.0145 -0.0012 0.7046 -0.0120 0.4597 -0.0029 0.0000 0.0000 -0.0196 0.0000 0.0000 -0.0106 0.0156 ( 62.38%) -0.7898* H 14 s(100.00%) -1.0000 -0.0036 55. (0.05477) BD*( 1) C 6- C 7 ( 48.46%) 0.6961* C 6 s( 34.73%)p 1.88( 65.21%)d 0.00( 0.06%) 0.0000 -0.5893 -0.0051 0.0025 -0.7055 -0.0210 -0.3918 0.0204 0.0000 0.0000 -0.0173 0.0000 0.0000 -0.0085 0.0151 ( 51.54%) -0.7179* C 7 s( 34.17%)p 1.92( 65.77%)d 0.00( 0.06%) 0.0000 -0.5844 -0.0139 0.0020 0.6780 -0.0160 0.4439 0.0255 0.0000 0.0000 -0.0176 0.0000 0.0000 -0.0126 0.0103 56. (0.01299) BD*( 1) C 6- H 13 ( 39.45%) 0.6281* C 6 s( 28.20%)p 2.54( 71.73%)d 0.00( 0.07%) 0.0000 -0.5310 -0.0059 -0.0049 -0.0265 -0.0041 0.8465 -0.0044 0.0000 0.0000 0.0013 0.0000 0.0000 0.0225 0.0155 ( 60.55%) -0.7781* H 13 s(100.00%) -1.0000 -0.0028 57. (0.05506) BD*( 1) C 7- C 8 ( 51.84%) 0.7200* C 7 s( 33.84%)p 1.95( 66.10%)d 0.00( 0.06%) 0.0000 0.5816 0.0134 -0.0017 -0.0297 0.0295 0.8119 0.0019 0.0000 0.0000 -0.0058 0.0000 0.0000 -0.0210 -0.0104 ( 48.16%) -0.6940* C 8 s( 34.81%)p 1.87( 65.13%)d 0.00( 0.06%) 0.0000 0.5900 0.0066 -0.0026 0.0941 0.0295 -0.8010 -0.0046 0.0000 0.0000 -0.0021 0.0000 0.0000 -0.0187 -0.0153 58. (0.00990) BD*( 1) C 7- O 12 ( 64.19%) 0.8012* C 7 s( 31.65%)p 2.15( 68.21%)d 0.00( 0.13%) 0.0000 0.5614 -0.0361 0.0062 0.7322 0.0575 -0.3767 -0.0300 0.0000 0.0000 -0.0262 0.0000 0.0000 0.0190 -0.0160 ( 35.81%) -0.5984* O 12 s( 39.12%)p 1.55( 60.64%)d 0.01( 0.24%) 0.0000 0.6253 -0.0136 -0.0014 -0.6927 -0.0113 0.3554 0.0058 0.0000 0.0000 -0.0353 0.0000 0.0000 0.0253 -0.0226 59. (0.49341) BD*( 2) C 7- O 12 ( 73.17%) 0.8554* C 7 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0464 0.0000 0.0447 -0.0227 0.0000 0.0000 ( 26.83%) -0.5179* O 12 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0108 0.0000 -0.0380 0.0196 0.0000 0.0000 60. (0.01307) BD*( 1) C 8- C 9 ( 51.37%) 0.7167* C 8 s( 36.76%)p 1.72( 63.17%)d 0.00( 0.07%) 0.0000 0.6060 -0.0212 -0.0023 -0.7062 -0.0114 0.3626 0.0373 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0133 -0.0159 ( 48.63%) -0.6974* C 9 s( 37.61%)p 1.66( 62.33%)d 0.00( 0.06%) 0.0000 0.6132 -0.0096 -0.0004 0.7127 0.0269 -0.3381 0.0174 0.0000 0.0000 -0.0156 0.0000 0.0000 0.0088 -0.0158 61. (0.36605) BD*( 2) C 8- C 9 ( 48.58%) 0.6970* 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 -0.9997 0.0126 0.0000 0.0202 -0.0027 0.0000 0.0000 ( 51.42%) -0.7171* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0165 0.0000 -0.0148 0.0128 0.0000 0.0000 62. (0.01294) BD*( 1) C 8- H 11 ( 39.52%) 0.6287* C 8 s( 28.37%)p 2.52( 71.55%)d 0.00( 0.07%) 0.0000 -0.5326 -0.0065 -0.0049 -0.7001 0.0002 -0.4746 0.0081 0.0000 0.0000 -0.0211 0.0000 0.0000 -0.0079 0.0154 ( 60.48%) -0.7777* H 11 s(100.00%) -1.0000 -0.0028 63. (0.01639) BD*( 1) C 9- H 10 ( 40.34%) 0.6352* C 9 s( 27.12%)p 2.68( 72.80%)d 0.00( 0.08%) 0.0000 -0.5206 -0.0125 -0.0023 0.0442 -0.0150 -0.8519 0.0097 0.0000 0.0000 0.0036 0.0000 0.0000 0.0230 0.0162 ( 59.66%) -0.7724* H 10 s(100.00%) -1.0000 -0.0024 64. (0.00164) RY ( 1) C 1 s( 4.64%)p20.09( 93.23%)d 0.46( 2.13%) 0.0000 -0.0070 0.2153 0.0031 -0.0123 -0.8250 -0.0074 -0.5015 0.0000 0.0000 -0.0338 0.0000 0.0000 -0.1397 0.0241 65. (0.00075) RY ( 2) C 1 s( 27.93%)p 1.93( 54.02%)d 0.65( 18.05%) 0.0000 -0.0078 0.5277 0.0271 0.0061 -0.3284 0.0005 0.6575 0.0000 0.0000 -0.0880 0.0000 0.0000 0.4154 0.0111 66. (0.00034) RY ( 3) C 1 s( 0.00%)p 1.00( 4.89%)d19.45( 95.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0205 -0.2202 0.0000 -0.5603 0.7982 0.0000 0.0000 67. (0.00008) RY ( 4) C 1 s( 6.92%)p 5.10( 35.30%)d 8.35( 57.78%) 68. (0.00004) RY ( 5) C 1 s( 46.72%)p 0.29( 13.61%)d 0.85( 39.67%) 69. (0.00003) RY ( 6) C 1 s( 0.00%)p 1.00( 10.55%)d 8.48( 89.45%) 70. (0.00001) RY ( 7) C 1 s( 0.00%)p 1.00( 84.68%)d 0.18( 15.32%) 71. (0.00001) RY ( 8) C 1 s( 32.15%)p 0.01( 0.18%)d 2.10( 67.67%) 72. (0.00000) RY ( 9) C 1 s( 76.02%)p 0.05( 3.64%)d 0.27( 20.34%) 73. (0.00000) RY (10) C 1 s( 5.64%)p 0.03( 0.18%)d16.70( 94.18%) 74. (0.01612) RY ( 1) C 2 s( 9.32%)p 9.60( 89.47%)d 0.13( 1.21%) 0.0000 0.0390 0.2992 0.0469 -0.0375 0.3673 -0.0464 0.8696 0.0000 0.0000 0.1053 0.0000 0.0000 0.0204 -0.0244 75. (0.00850) RY ( 2) C 2 s( 3.71%)p18.67( 69.28%)d 7.28( 27.01%) 0.0000 0.0187 0.1899 -0.0262 0.0360 -0.7692 -0.0046 0.3159 0.0000 0.0000 -0.3846 0.0000 0.0000 -0.3494 -0.0121 76. (0.00487) RY ( 3) C 2 s( 0.00%)p 1.00( 11.79%)d 7.49( 88.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0586 0.3383 0.0000 0.5663 0.7493 0.0000 0.0000 77. (0.00186) RY ( 4) C 2 s( 6.94%)p 4.10( 28.46%)d 9.30( 64.60%) 0.0000 -0.0053 0.2605 -0.0393 0.0213 0.4941 -0.0232 -0.1987 0.0000 0.0000 -0.7453 0.0000 0.0000 -0.3006 0.0098 78. (0.00172) RY ( 5) C 2 s( 0.00%)p 1.00( 82.74%)d 0.21( 17.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0265 0.9092 0.0000 -0.4007 -0.1097 0.0000 0.0000 79. (0.00085) RY ( 6) C 2 s( 39.47%)p 0.11( 4.49%)d 1.42( 56.04%) 0.0000 0.0040 0.6064 -0.1641 -0.0022 -0.1604 -0.0352 -0.1339 0.0000 0.0000 -0.1452 0.0000 0.0000 0.7344 -0.0027 80. (0.00029) RY ( 7) C 2 s( 42.74%)p 0.18( 7.69%)d 1.16( 49.57%) 0.0000 -0.0149 0.6530 0.0284 0.0228 0.0121 0.0084 -0.2759 0.0000 0.0000 0.5038 0.0000 0.0000 -0.4800 0.1073 81. (0.00023) RY ( 8) C 2 s( 0.00%)p 1.00( 5.72%)d16.49( 94.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 0.2390 0.0000 0.7200 -0.6514 0.0000 0.0000 82. (0.00022) RY ( 9) C 2 s( 96.57%)p 0.01( 0.57%)d 0.03( 2.86%) 0.0000 -0.0048 0.0895 0.9786 -0.0004 -0.0445 -0.0004 -0.0606 0.0000 0.0000 -0.0785 0.0000 0.0000 0.1080 -0.1039 83. (0.00000) RY (10) C 2 s( 1.36%)p 0.19( 0.26%)d72.55( 98.38%) 84. (0.00268) RY ( 1) N 3 s( 11.98%)p 6.91( 82.72%)d 0.44( 5.30%) 0.0000 0.0103 0.3447 -0.0287 0.0001 -0.1133 -0.0050 -0.9024 0.0000 0.0000 0.0669 0.0000 0.0000 -0.2184 0.0290 85. (0.00211) RY ( 2) N 3 s( 0.00%)p 1.00( 79.54%)d 0.26( 20.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0093 0.8918 0.0000 0.3740 -0.2543 0.0000 0.0000 86. (0.00137) RY ( 3) N 3 s( 19.29%)p 3.39( 65.47%)d 0.79( 15.24%) 0.0000 0.0037 0.4392 -0.0038 0.0025 0.8091 0.0026 0.0032 0.0000 0.0000 0.2036 0.0000 0.0000 0.3296 0.0484 87. (0.00072) RY ( 4) N 3 s( 0.00%)p 1.00( 15.59%)d 5.42( 84.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 -0.3947 0.0000 0.9182 -0.0335 0.0000 0.0000 88. (0.00033) RY ( 5) N 3 s( 40.68%)p 0.28( 11.34%)d 1.18( 47.98%) 0.0000 0.0009 0.6354 0.0559 -0.0115 -0.2900 0.0090 0.1704 0.0000 0.0000 -0.6423 0.0000 0.0000 0.2528 0.0578 89. (0.00006) RY ( 6) N 3 s( 10.99%)p 2.46( 26.99%)d 5.64( 62.02%) 90. (0.00003) RY ( 7) N 3 s( 23.30%)p 0.54( 12.47%)d 2.76( 64.23%) 91. (0.00001) RY ( 8) N 3 s( 0.00%)p 1.00( 4.88%)d19.47( 95.12%) 92. (0.00001) RY ( 9) N 3 s( 61.91%)p 0.02( 1.06%)d 0.60( 37.03%) 93. (0.00000) RY (10) N 3 s( 31.95%)p 0.00( 0.08%)d 2.13( 67.98%) 94. (0.00721) RY ( 1) C 4 s( 0.05%)p99.99( 96.78%)d61.04( 3.17%) 0.0000 -0.0052 0.0222 -0.0008 0.0001 -0.6867 0.0092 -0.7043 0.0000 0.0000 0.1344 0.0000 0.0000 0.1163 0.0101 95. (0.00386) RY ( 2) C 4 s( 2.39%)p36.63( 87.58%)d 4.19( 10.03%) 0.0000 -0.0263 0.1519 0.0119 -0.0008 -0.6629 -0.0041 0.6606 0.0000 0.0000 0.2317 0.0000 0.0000 -0.2133 0.0325 96. (0.00258) RY ( 3) C 4 s( 0.00%)p 1.00( 88.84%)d 0.13( 11.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0219 0.9423 0.0000 -0.2708 0.1957 0.0000 0.0000 97. (0.00064) RY ( 4) C 4 s( 0.00%)p 1.00( 7.59%)d12.18( 92.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0049 -0.2754 0.0000 -0.2982 0.9139 0.0000 0.0000 98. (0.00060) RY ( 5) C 4 s( 0.00%)p 1.00( 3.58%)d26.94( 96.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.1892 0.0000 0.9153 0.3557 0.0000 0.0000 99. (0.00045) RY ( 6) C 4 s( 78.96%)p 0.09( 7.40%)d 0.17( 13.64%) 0.0000 0.0140 0.8827 0.1015 -0.0284 0.2127 0.0195 -0.1659 0.0000 0.0000 0.2693 0.0000 0.0000 -0.2365 0.0894 100. (0.00014) RY ( 7) C 4 s( 32.43%)p 0.08( 2.66%)d 2.00( 64.92%) 0.0000 0.0014 -0.2651 0.5040 0.0018 -0.0018 0.0139 -0.1624 0.0000 0.0000 -0.1303 0.0000 0.0000 -0.7942 0.0371 101. (0.00008) RY ( 8) C 4 s( 46.84%)p 0.04( 1.69%)d 1.10( 51.47%) 102. (0.00004) RY ( 9) C 4 s( 37.23%)p 0.10( 3.88%)d 1.58( 58.88%) 103. (0.00000) RY (10) C 4 s( 2.19%)p 0.04( 0.10%)d44.55( 97.71%) 104. (0.00376) RY ( 1) C 5 s( 0.18%)p99.99( 92.65%)d39.16( 7.17%) 0.0000 0.0098 0.0400 0.0115 0.0230 0.8178 0.0155 0.5068 0.0000 0.0000 0.2247 0.0000 0.0000 0.1453 -0.0107 105. (0.00288) RY ( 2) C 5 s( 0.09%)p99.99( 99.16%)d 8.31( 0.75%) 0.0000 0.0096 0.0285 -0.0004 0.0208 -0.5404 -0.0260 0.8357 0.0000 0.0000 0.0234 0.0000 0.0000 0.0826 0.0118 106. (0.00114) RY ( 3) C 5 s( 0.00%)p 1.00( 21.32%)d 3.69( 78.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0194 0.4613 0.0000 -0.4641 0.7559 0.0000 0.0000 107. (0.00036) RY ( 4) C 5 s( 0.00%)p 1.00( 72.05%)d 0.39( 27.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0028 0.8488 0.0000 0.4789 -0.2240 0.0000 0.0000 108. (0.00019) RY ( 5) C 5 s( 86.15%)p 0.00( 0.36%)d 0.16( 13.49%) 0.0000 0.0016 0.8968 -0.2394 0.0082 -0.0035 0.0142 -0.0574 0.0000 0.0000 -0.2038 0.0000 0.0000 0.3052 0.0133 109. (0.00010) RY ( 6) C 5 s( 20.23%)p 0.01( 0.24%)d 3.93( 79.53%) 0.0000 0.0018 0.4136 0.1767 0.0212 -0.0288 -0.0150 0.0302 0.0000 0.0000 0.4492 0.0000 0.0000 -0.7698 -0.0289 110. (0.00005) RY ( 7) C 5 s( 91.54%)p 0.00( 0.05%)d 0.09( 8.41%) 111. (0.00004) RY ( 8) C 5 s( 1.67%)p 4.55( 7.62%)d54.18( 90.70%) 112. (0.00001) RY ( 9) C 5 s( 0.00%)p 1.00( 6.68%)d13.96( 93.32%) 113. (0.00001) RY (10) C 5 s( 0.19%)p 0.38( 0.07%)d99.99( 99.74%) 114. (0.00437) RY ( 1) C 6 s( 4.88%)p18.44( 89.91%)d 1.07( 5.21%) 0.0000 -0.0132 0.2196 -0.0193 -0.0168 0.1722 -0.0177 -0.9321 0.0000 0.0000 0.0858 0.0000 0.0000 0.2088 0.0338 115. (0.00284) RY ( 2) C 6 s( 5.84%)p16.00( 93.36%)d 0.14( 0.81%) 0.0000 0.0111 0.2413 0.0044 -0.0390 0.9422 0.0150 0.2101 0.0000 0.0000 -0.0518 0.0000 0.0000 -0.0731 0.0058 116. (0.00137) RY ( 3) C 6 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0091 0.9615 0.0000 -0.2643 0.0743 0.0000 0.0000 117. (0.00063) RY ( 4) C 6 s( 68.16%)p 0.10( 6.89%)d 0.37( 24.95%) 0.0000 0.0043 0.8230 -0.0650 -0.0124 -0.2441 0.0166 0.0944 0.0000 0.0000 0.3234 0.0000 0.0000 -0.3806 -0.0030 118. (0.00040) RY ( 5) C 6 s( 0.00%)p 1.00( 6.78%)d13.75( 93.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 0.2599 0.0000 0.9635 0.0618 0.0000 0.0000 119. (0.00008) RY ( 6) C 6 s( 36.23%)p 0.03( 1.05%)d 1.73( 62.72%) 120. (0.00003) RY ( 7) C 6 s( 74.37%)p 0.01( 1.12%)d 0.33( 24.51%) 121. (0.00003) RY ( 8) C 6 s( 0.00%)p 1.00( 0.80%)d99.99( 99.20%) 122. (0.00001) RY ( 9) C 6 s( 6.12%)p 1.16( 7.09%)d14.17( 86.78%) 123. (0.00000) RY (10) C 6 s( 4.47%)p 0.16( 0.71%)d21.20( 94.82%) 124. (0.01486) RY ( 1) C 7 s( 9.11%)p 9.88( 90.05%)d 0.09( 0.84%) 0.0000 0.0631 0.2904 0.0529 0.0356 -0.8454 -0.0183 0.4291 0.0000 0.0000 -0.0703 0.0000 0.0000 0.0523 -0.0261 125. (0.00757) RY ( 2) C 7 s( 0.01%)p 1.00( 78.36%)d 0.28( 21.63%) 0.0000 0.0006 0.0071 -0.0007 -0.0144 0.4017 -0.0292 0.7881 0.0000 0.0000 -0.2720 0.0000 0.0000 -0.3773 0.0003 126. (0.00475) RY ( 3) C 7 s( 0.00%)p 1.00( 10.60%)d 8.43( 89.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0624 -0.3196 0.0000 0.8414 -0.4314 0.0000 0.0000 127. (0.00161) RY ( 4) C 7 s( 0.39%)p54.95( 21.62%)d99.99( 77.99%) 0.0000 -0.0006 0.0625 -0.0056 0.0095 0.2268 0.0126 0.4056 0.0000 0.0000 0.5285 0.0000 0.0000 0.7075 0.0023 128. (0.00111) RY ( 5) C 7 s( 70.31%)p 0.07( 4.75%)d 0.35( 24.94%) 0.0000 -0.0048 0.8382 -0.0222 0.0384 0.1716 -0.0206 -0.1269 0.0000 0.0000 0.3707 0.0000 0.0000 -0.3337 0.0249 129. (0.00034) RY ( 6) C 7 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.0484 0.0000 0.4703 0.8812 0.0000 0.0000 130. (0.00010) RY ( 7) C 7 s( 0.00%)p 1.00( 89.42%)d 0.12( 10.58%) 131. (0.00009) RY ( 8) C 7 s( 86.72%)p 0.00( 0.01%)d 0.15( 13.27%) 132. (0.00002) RY ( 9) C 7 s( 21.72%)p 0.23( 5.01%)d 3.37( 73.27%) 133. (0.00000) RY (10) C 7 s( 12.07%)p 0.01( 0.12%)d 7.28( 87.81%) 134. (0.00438) RY ( 1) C 8 s( 4.95%)p18.19( 90.09%)d 1.00( 4.95%) 0.0000 -0.0129 0.2210 -0.0228 0.0032 0.8572 0.0252 0.4068 0.0000 0.0000 -0.1688 0.0000 0.0000 -0.1420 0.0291 135. (0.00310) RY ( 2) C 8 s( 7.34%)p12.52( 91.88%)d 0.11( 0.78%) 0.0000 0.0114 0.2706 0.0023 -0.0392 0.3710 0.0229 -0.8827 0.0000 0.0000 0.0567 0.0000 0.0000 0.0677 0.0051 136. (0.00167) RY ( 3) C 8 s( 0.00%)p 1.00( 92.52%)d 0.08( 7.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0074 0.9619 0.0000 -0.2065 0.1792 0.0000 0.0000 137. (0.00065) RY ( 4) C 8 s( 66.00%)p 0.12( 8.13%)d 0.39( 25.86%) 0.0000 0.0039 0.8105 -0.0561 -0.0212 -0.2289 0.0013 0.1687 0.0000 0.0000 0.4713 0.0000 0.0000 -0.1910 -0.0076 138. (0.00039) RY ( 5) C 8 s( 0.00%)p 1.00( 6.81%)d13.68( 93.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0155 -0.2605 0.0000 -0.4942 0.8293 0.0000 0.0000 139. (0.00006) RY ( 6) C 8 s( 43.22%)p 0.02( 1.04%)d 1.29( 55.74%) 140. (0.00003) RY ( 7) C 8 s( 0.00%)p 1.00( 0.71%)d99.99( 99.29%) 141. (0.00003) RY ( 8) C 8 s( 66.46%)p 0.02( 1.53%)d 0.48( 32.01%) 142. (0.00001) RY ( 9) C 8 s( 6.30%)p 1.10( 6.90%)d13.78( 86.80%) 143. (0.00000) RY (10) C 8 s( 5.79%)p 0.10( 0.56%)d16.19( 93.65%) 144. (0.00401) RY ( 1) C 9 s( 0.04%)p99.99( 93.20%)d99.99( 6.76%) 0.0000 0.0066 0.0175 0.0072 -0.0025 0.2429 -0.0268 -0.9339 0.0000 0.0000 -0.0361 0.0000 0.0000 -0.2569 -0.0168 145. (0.00220) RY ( 2) C 9 s( 0.12%)p99.99( 97.34%)d20.52( 2.54%) 0.0000 0.0156 0.0217 0.0229 0.0282 -0.9593 0.0040 -0.2288 0.0000 0.0000 -0.1496 0.0000 0.0000 -0.0534 0.0128 146. (0.00126) RY ( 3) C 9 s( 0.00%)p 1.00( 12.45%)d 7.03( 87.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0190 -0.3524 0.0000 0.9341 0.0543 0.0000 0.0000 147. (0.00035) RY ( 4) C 9 s( 0.00%)p 1.00( 77.45%)d 0.29( 22.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0053 0.8800 0.0000 0.3507 -0.3202 0.0000 0.0000 148. (0.00021) RY ( 5) C 9 s( 98.14%)p 0.00( 0.22%)d 0.02( 1.64%) 0.0000 0.0018 0.9450 -0.2974 0.0004 0.0269 -0.0149 0.0347 0.0000 0.0000 -0.1221 0.0000 0.0000 -0.0276 0.0270 149. (0.00009) RY ( 6) C 9 s( 15.21%)p 0.13( 1.91%)d 5.45( 82.88%) 150. (0.00005) RY ( 7) C 9 s( 61.44%)p 0.06( 3.49%)d 0.57( 35.06%) 151. (0.00002) RY ( 8) C 9 s( 24.96%)p 0.16( 3.94%)d 2.85( 71.10%) 152. (0.00001) RY ( 9) C 9 s( 0.00%)p 1.00( 10.14%)d 8.87( 89.86%) 153. (0.00001) RY (10) C 9 s( 0.16%)p 0.20( 0.03%)d99.99( 99.81%) 154. (0.00173) RY ( 1) H 10 s(100.00%) -0.0024 1.0000 155. (0.00234) RY ( 1) H 11 s(100.00%) -0.0028 1.0000 156. (0.00176) RY ( 1) O 12 s( 0.00%)p 1.00( 98.40%)d 0.02( 1.60%) 0.0000 0.0000 0.0053 0.0025 -0.0017 -0.4521 -0.0028 -0.8829 0.0000 0.0000 0.0735 0.0000 0.0000 0.1029 0.0018 157. (0.00126) RY ( 2) O 12 s( 0.00%)p 1.00( 96.79%)d 0.03( 3.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0183 0.9836 0.0000 -0.1593 0.0822 0.0000 0.0000 158. (0.00013) RY ( 3) O 12 s( 60.50%)p 0.53( 31.97%)d 0.12( 7.53%) 0.0000 0.0122 0.7459 -0.2200 -0.0261 0.5042 0.0133 -0.2541 0.0000 0.0000 0.1987 0.0000 0.0000 -0.1425 0.1246 159. (0.00006) RY ( 4) O 12 s( 56.18%)p 0.72( 40.31%)d 0.06( 3.51%) 160. (0.00002) RY ( 5) O 12 s( 0.00%)p 1.00( 1.73%)d56.64( 98.26%) 161. (0.00001) RY ( 6) O 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 162. (0.00001) RY ( 7) O 12 s( 39.30%)p 0.32( 12.48%)d 1.23( 48.22%) 163. (0.00000) RY ( 8) O 12 s( 0.00%)p 1.00( 3.39%)d28.47( 96.61%) 164. (0.00000) RY ( 9) O 12 s( 21.80%)p 0.33( 7.17%)d 3.26( 71.03%) 165. (0.00000) RY (10) O 12 s( 22.23%)p 0.37( 8.32%)d 3.12( 69.45%) 166. (0.00224) RY ( 1) H 13 s(100.00%) -0.0028 1.0000 167. (0.00184) RY ( 1) H 14 s(100.00%) -0.0036 1.0000 168. (0.00256) RY ( 1) H 15 s(100.00%) -0.0066 1.0000 169. (0.00152) RY ( 1) O 16 s( 1.00%)p98.81( 98.66%)d 0.34( 0.34%) 0.0000 0.0024 0.0874 -0.0484 -0.0060 -0.9528 0.0051 0.2805 0.0000 0.0000 -0.0515 0.0000 0.0000 0.0111 0.0253 170. (0.00149) RY ( 2) O 16 s( 0.00%)p 1.00( 97.96%)d 0.02( 2.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0172 0.9896 0.0000 0.0855 0.1145 0.0000 0.0000 171. (0.00018) RY ( 3) O 16 s( 41.89%)p 1.16( 48.67%)d 0.23( 9.44%) 0.0000 0.0126 0.6372 -0.1127 0.0136 -0.1191 0.0286 -0.6867 0.0000 0.0000 -0.2673 0.0000 0.0000 0.0852 0.1254 172. (0.00008) RY ( 4) O 16 s( 53.93%)p 0.71( 38.45%)d 0.14( 7.63%) 173. (0.00002) RY ( 5) O 16 s( 27.75%)p 0.01( 0.36%)d 2.59( 71.89%) 174. (0.00001) RY ( 6) O 16 s( 32.79%)p 0.28( 9.29%)d 1.77( 57.92%) 175. (0.00001) RY ( 7) O 16 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 176. (0.00000) RY ( 8) O 16 s( 0.76%)p 0.21( 0.16%)d99.99( 99.08%) 177. (0.00000) RY ( 9) O 16 s( 0.00%)p 1.00( 2.22%)d43.95( 97.78%) 178. (0.00000) RY (10) O 16 s( 41.90%)p 0.12( 4.90%)d 1.27( 53.19%) 179. (0.00161) RY ( 1) H 17 s(100.00%) -0.0005 1.0000 180. (0.00111) RY ( 1) H 18 s(100.00%) -0.0012 1.0000 181. (0.00111) RY ( 1) H 19 s(100.00%) -0.0012 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 =============================================================================== 12. LP ( 1) N 3 -- -- 0.3 160.4 -- -- -- -- 13. LP ( 1) C 4 -- -- 179.8 8.8 -- -- -- -- 14. LP ( 1) O 12 -- -- 90.0 333.2 -- -- -- -- 15. LP ( 2) O 12 -- -- 90.0 242.6 -- -- -- -- 16. LP ( 1) O 16 -- -- 90.0 250.6 -- -- -- -- 17. LP ( 2) O 16 -- -- 90.0 341.0 -- -- -- -- 18. BD ( 1) C 1- C 2 90.0 310.9 90.0 312.0 1.1 90.0 132.4 1.4 19. BD ( 1) C 1- H 17 90.0 202.9 90.0 201.8 1.1 -- -- -- 22. BD ( 1) C 2- N 3 90.0 17.6 90.0 14.3 3.3 90.0 198.9 1.3 23. BD ( 1) C 2- O 16 90.0 251.8 90.0 253.7 1.9 -- -- -- 24. BD ( 2) C 2- O 16 90.0 251.8 2.0 249.0 88.0 179.4 73.3 89.4 25. BD ( 1) N 3- C 4 90.0 329.0 90.0 326.6 2.4 90.0 150.4 1.4 27. BD ( 1) C 4- C 5 90.0 273.5 90.0 269.6 3.9 90.0 95.4 1.9 28. BD ( 1) C 4- C 9 90.0 31.7 90.0 34.9 3.2 90.0 210.1 1.6 30. BD ( 2) C 5- C 6 90.0 333.2 0.8 342.4 89.2 179.3 140.5 89.3 32. BD ( 1) C 6- C 7 90.0 29.2 -- -- -- 90.0 213.3 4.1 34. BD ( 1) C 7- C 8 90.0 96.1 90.0 92.0 4.1 -- -- -- 36. BD ( 2) C 7- O 12 90.0 332.9 177.9 333.1 87.9 179.5 152.7 89.5 37. BD ( 1) C 8- C 9 90.0 153.5 90.0 152.2 1.3 90.0 334.9 1.4 38. BD ( 2) C 8- C 9 90.0 153.5 179.3 163.0 89.3 0.7 332.4 89.3 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. O 16:- C 2-: N 3 59.3/40.7 4.0249 24 12 30 31 12 2. C 6:- C 5-: C 4 60.2/39.8 3.3013 30 13 42 43 13 3. C 8:- C 9-: C 4 58.9/41.1 3.3504 38 13 58 59 13 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 12. LP ( 1) N 3 47. BD*( 2) C 2- O 16 74.17 0.26 0.125 12. LP ( 1) N 3 76. RY ( 3) C 2 2.37 2.19 0.064 12. LP ( 1) N 3 81. RY ( 8) C 2 0.74 2.10 0.035 12. LP ( 1) N 3 96. RY ( 3) C 4 2.35 1.09 0.045 13. LP ( 1) C 4 47. BD*( 2) C 2- O 16 2.55 0.09 0.014 13. LP ( 1) C 4 53. BD*( 2) C 5- C 6 87.65 0.16 0.107 13. LP ( 1) C 4 61. BD*( 2) C 8- C 9 93.50 0.15 0.107 13. LP ( 1) C 4 85. RY ( 2) N 3 3.85 1.07 0.057 13. LP ( 1) C 4 87. RY ( 4) N 3 0.60 1.81 0.029 13. LP ( 1) C 4 96. RY ( 3) C 4 1.58 0.92 0.034 13. LP ( 1) C 4 106. RY ( 3) C 5 2.83 1.78 0.063 13. LP ( 1) C 4 107. RY ( 4) C 5 0.61 1.08 0.023 13. LP ( 1) C 4 146. RY ( 3) C 9 2.60 1.89 0.063 13. LP ( 1) C 4 147. RY ( 4) C 9 1.10 0.98 0.029 14. LP ( 1) O 12 55. BD*( 1) C 6- C 7 1.90 1.02 0.039 14. LP ( 1) O 12 57. BD*( 1) C 7- C 8 1.80 1.02 0.038 14. LP ( 1) O 12 124. RY ( 1) C 7 10.44 1.38 0.107 14. LP ( 1) O 12 159. RY ( 4) O 12 0.74 2.43 0.038 15. LP ( 2) O 12 55. BD*( 1) C 6- C 7 17.61 0.72 0.100 15. LP ( 2) O 12 57. BD*( 1) C 7- C 8 17.90 0.71 0.101 15. LP ( 2) O 12 125. RY ( 2) C 7 1.61 1.44 0.043 15. LP ( 2) O 12 127. RY ( 4) C 7 1.80 2.42 0.059 16. LP ( 1) O 16 41. BD*( 1) C 1- C 2 1.54 0.89 0.033 16. LP ( 1) O 16 45. BD*( 1) C 2- N 3 1.86 1.03 0.039 16. LP ( 1) O 16 54. BD*( 1) C 5- H 14 0.61 1.06 0.023 16. LP ( 1) O 16 74. RY ( 1) C 2 10.57 1.30 0.105 17. LP ( 2) O 16 41. BD*( 1) C 1- C 2 21.86 0.59 0.101 17. LP ( 2) O 16 45. BD*( 1) C 2- N 3 24.80 0.73 0.120 17. LP ( 2) O 16 54. BD*( 1) C 5- H 14 1.40 0.76 0.029 17. LP ( 2) O 16 75. RY ( 2) C 2 1.84 1.49 0.047 17. LP ( 2) O 16 77. RY ( 4) C 2 2.01 2.27 0.060 18. BD ( 1) C 1- C 2 48. BD*( 1) N 3- C 4 3.92 1.00 0.056 18. BD ( 1) C 1- C 2 84. RY ( 1) N 3 1.15 2.02 0.043 18. BD ( 1) C 1- C 2 169. RY ( 1) O 16 0.89 1.81 0.036 19. BD ( 1) C 1- H 17 45. BD*( 1) C 2- N 3 3.70 1.00 0.054 19. BD ( 1) C 1- H 17 46. BD*( 1) C 2- O 16 0.86 1.09 0.027 20. BD ( 1) C 1- H 18 46. BD*( 1) C 2- O 16 1.37 1.10 0.035 20. BD ( 1) C 1- H 18 47. BD*( 2) C 2- O 16 4.14 0.53 0.042 21. BD ( 1) C 1- H 19 46. BD*( 1) C 2- O 16 1.37 1.10 0.035 21. BD ( 1) C 1- H 19 47. BD*( 2) C 2- O 16 4.14 0.53 0.042 22. BD ( 1) C 2- N 3 42. BD*( 1) C 1- H 17 0.55 1.16 0.023 22. BD ( 1) C 2- N 3 48. BD*( 1) N 3- C 4 1.36 1.16 0.035 22. BD ( 1) C 2- N 3 49. BD*( 1) N 3- H 15 0.51 1.16 0.022 22. BD ( 1) C 2- N 3 51. BD*( 1) C 4- C 9 0.95 1.33 0.032 22. BD ( 1) C 2- N 3 64. RY ( 1) C 1 0.72 1.46 0.029 22. BD ( 1) C 2- N 3 94. RY ( 1) C 4 2.58 1.90 0.062 23. BD ( 1) C 2- O 16 45. BD*( 1) C 2- N 3 0.56 1.37 0.025 23. BD ( 1) C 2- O 16 49. BD*( 1) N 3- H 15 1.27 1.30 0.036 24. BD ( 2) C 2- O 16 43. BD*( 1) C 1- H 18 1.42 0.75 0.029 24. BD ( 2) C 2- O 16 44. BD*( 1) C 1- H 19 1.42 0.75 0.029 24. BD ( 2) C 2- O 16 47. BD*( 2) C 2- O 16 1.40 0.37 0.020 25. BD ( 1) N 3- C 4 41. BD*( 1) C 1- C 2 1.71 1.01 0.037 25. BD ( 1) N 3- C 4 45. BD*( 1) C 2- N 3 1.30 1.16 0.035 25. BD ( 1) N 3- C 4 50. BD*( 1) C 4- C 5 0.87 1.27 0.030 25. BD ( 1) N 3- C 4 51. BD*( 1) C 4- C 9 0.51 1.26 0.023 25. BD ( 1) N 3- C 4 52. BD*( 1) C 5- C 6 0.88 1.32 0.030 25. BD ( 1) N 3- C 4 60. BD*( 1) C 8- C 9 1.08 1.31 0.034 25. BD ( 1) N 3- C 4 74. RY ( 1) C 2 1.14 1.43 0.036 25. BD ( 1) N 3- C 4 144. RY ( 1) C 9 0.77 1.94 0.035 26. BD ( 1) N 3- H 15 46. BD*( 1) C 2- O 16 4.91 1.20 0.069 26. BD ( 1) N 3- H 15 50. BD*( 1) C 4- C 5 3.41 1.22 0.058 26. BD ( 1) N 3- H 15 75. RY ( 2) C 2 0.61 1.87 0.030 26. BD ( 1) N 3- H 15 94. RY ( 1) C 4 1.74 1.79 0.050 27. BD ( 1) C 4- C 5 48. BD*( 1) N 3- C 4 0.73 0.98 0.024 27. BD ( 1) C 4- C 5 49. BD*( 1) N 3- H 15 1.42 0.97 0.033 27. BD ( 1) C 4- C 5 51. BD*( 1) C 4- C 9 2.81 1.14 0.051 27. BD ( 1) C 4- C 5 52. BD*( 1) C 5- C 6 1.85 1.20 0.042 27. BD ( 1) C 4- C 5 54. BD*( 1) C 5- H 14 1.08 1.07 0.030 27. BD ( 1) C 4- C 5 56. BD*( 1) C 6- H 13 1.79 1.06 0.039 27. BD ( 1) C 4- C 5 63. BD*( 1) C 9- H 10 1.97 1.00 0.040 27. BD ( 1) C 4- C 5 114. RY ( 1) C 6 0.86 1.86 0.036 27. BD ( 1) C 4- C 5 115. RY ( 2) C 6 1.33 1.37 0.038 27. BD ( 1) C 4- C 5 144. RY ( 1) C 9 0.63 1.82 0.030 28. BD ( 1) C 4- C 9 45. BD*( 1) C 2- N 3 2.54 1.05 0.046 28. BD ( 1) C 4- C 9 48. BD*( 1) N 3- C 4 0.55 0.98 0.021 28. BD ( 1) C 4- C 9 50. BD*( 1) C 4- C 5 2.76 1.16 0.050 28. BD ( 1) C 4- C 9 54. BD*( 1) C 5- H 14 1.78 1.07 0.039 28. BD ( 1) C 4- C 9 60. BD*( 1) C 8- C 9 2.15 1.20 0.045 28. BD ( 1) C 4- C 9 62. BD*( 1) C 8- H 11 1.81 1.06 0.039 28. BD ( 1) C 4- C 9 63. BD*( 1) C 9- H 10 0.88 1.01 0.027 28. BD ( 1) C 4- C 9 84. RY ( 1) N 3 0.87 2.01 0.037 28. BD ( 1) C 4- C 9 104. RY ( 1) C 5 0.67 1.86 0.031 28. BD ( 1) C 4- C 9 134. RY ( 1) C 8 0.76 1.86 0.034 28. BD ( 1) C 4- C 9 135. RY ( 2) C 8 1.47 1.36 0.040 29. BD ( 1) C 5- C 6 48. BD*( 1) N 3- C 4 4.22 0.97 0.057 29. BD ( 1) C 5- C 6 50. BD*( 1) C 4- C 5 2.27 1.14 0.045 29. BD ( 1) C 5- C 6 54. BD*( 1) C 5- H 14 1.33 1.06 0.034 29. BD ( 1) C 5- C 6 55. BD*( 1) C 6- C 7 1.22 1.10 0.033 29. BD ( 1) C 5- C 6 56. BD*( 1) C 6- H 13 1.02 1.05 0.029 29. BD ( 1) C 5- C 6 58. BD*( 1) C 7- O 12 1.92 1.17 0.042 29. BD ( 1) C 5- C 6 94. RY ( 1) C 4 1.71 1.71 0.048 29. BD ( 1) C 5- C 6 125. RY ( 2) C 7 0.85 1.83 0.035 29. BD ( 1) C 5- C 6 166. RY ( 1) H 13 0.52 1.17 0.022 30. BD ( 2) C 5- C 6 53. BD*( 2) C 5- C 6 0.55 0.29 0.011 30. BD ( 2) C 5- C 6 59. BD*( 2) C 7- O 12 25.25 0.29 0.077 30. BD ( 2) C 5- C 6 97. RY ( 4) C 4 0.79 2.10 0.036 31. BD ( 1) C 5- H 14 48. BD*( 1) N 3- C 4 0.74 0.88 0.023 31. BD ( 1) C 5- H 14 51. BD*( 1) C 4- C 9 3.44 1.04 0.053 31. BD ( 1) C 5- H 14 52. BD*( 1) C 5- C 6 0.82 1.10 0.027 31. BD ( 1) C 5- H 14 55. BD*( 1) C 6- C 7 3.47 1.01 0.053 31. BD ( 1) C 5- H 14 95. RY ( 2) C 4 0.98 1.74 0.037 31. BD ( 1) C 5- H 14 114. RY ( 1) C 6 0.98 1.76 0.037 32. BD ( 1) C 6- C 7 52. BD*( 1) C 5- C 6 1.38 1.16 0.036 32. BD ( 1) C 6- C 7 54. BD*( 1) C 5- H 14 2.04 1.03 0.041 32. BD ( 1) C 6- C 7 56. BD*( 1) C 6- H 13 0.65 1.02 0.023 32. BD ( 1) C 6- C 7 57. BD*( 1) C 7- C 8 0.62 1.07 0.023 32. BD ( 1) C 6- C 7 62. BD*( 1) C 8- H 11 2.06 1.01 0.041 32. BD ( 1) C 6- C 7 104. RY ( 1) C 5 0.83 1.81 0.035 32. BD ( 1) C 6- C 7 105. RY ( 2) C 5 1.03 1.32 0.033 32. BD ( 1) C 6- C 7 134. RY ( 1) C 8 0.95 1.82 0.037 32. BD ( 1) C 6- C 7 156. RY ( 1) O 12 0.67 1.71 0.030 33. BD ( 1) C 6- H 13 50. BD*( 1) C 4- C 5 3.83 1.03 0.056 33. BD ( 1) C 6- H 13 52. BD*( 1) C 5- C 6 0.54 1.08 0.022 33. BD ( 1) C 6- H 13 57. BD*( 1) C 7- C 8 2.81 0.99 0.047 33. BD ( 1) C 6- H 13 58. BD*( 1) C 7- O 12 0.62 1.06 0.023 33. BD ( 1) C 6- H 13 104. RY ( 1) C 5 0.86 1.73 0.035 33. BD ( 1) C 6- H 13 124. RY ( 1) C 7 0.70 1.35 0.027 34. BD ( 1) C 7- C 8 55. BD*( 1) C 6- C 7 0.60 1.07 0.023 34. BD ( 1) C 7- C 8 56. BD*( 1) C 6- H 13 1.97 1.02 0.040 34. BD ( 1) C 7- C 8 60. BD*( 1) C 8- C 9 1.49 1.15 0.037 34. BD ( 1) C 7- C 8 62. BD*( 1) C 8- H 11 0.68 1.01 0.023 34. BD ( 1) C 7- C 8 63. BD*( 1) C 9- H 10 2.47 0.96 0.044 34. BD ( 1) C 7- C 8 114. RY ( 1) C 6 0.98 1.83 0.038 34. BD ( 1) C 7- C 8 144. RY ( 1) C 9 0.60 1.78 0.029 34. BD ( 1) C 7- C 8 145. RY ( 2) C 9 1.25 1.32 0.036 34. BD ( 1) C 7- C 8 156. RY ( 1) O 12 0.68 1.71 0.030 35. BD ( 1) C 7- O 12 52. BD*( 1) C 5- C 6 0.81 1.40 0.030 35. BD ( 1) C 7- O 12 55. BD*( 1) C 6- C 7 0.88 1.32 0.030 35. BD ( 1) C 7- O 12 57. BD*( 1) C 7- C 8 0.84 1.31 0.030 35. BD ( 1) C 7- O 12 60. BD*( 1) C 8- C 9 0.82 1.40 0.030 36. BD ( 2) C 7- O 12 53. BD*( 2) C 5- C 6 5.82 0.34 0.040 36. BD ( 2) C 7- O 12 59. BD*( 2) C 7- O 12 2.31 0.34 0.025 36. BD ( 2) C 7- O 12 61. BD*( 2) C 8- C 9 6.11 0.33 0.040 37. BD ( 1) C 8- C 9 48. BD*( 1) N 3- C 4 3.35 0.98 0.051 37. BD ( 1) C 8- C 9 51. BD*( 1) C 4- C 9 2.46 1.15 0.047 37. BD ( 1) C 8- C 9 57. BD*( 1) C 7- C 8 1.22 1.11 0.033 37. BD ( 1) C 8- C 9 58. BD*( 1) C 7- O 12 1.88 1.18 0.042 37. BD ( 1) C 8- C 9 62. BD*( 1) C 8- H 11 1.10 1.05 0.030 37. BD ( 1) C 8- C 9 63. BD*( 1) C 9- H 10 1.27 1.00 0.032 37. BD ( 1) C 8- C 9 95. RY ( 2) C 4 1.59 1.84 0.048 37. BD ( 1) C 8- C 9 125. RY ( 2) C 7 0.83 1.84 0.035 37. BD ( 1) C 8- C 9 154. RY ( 1) H 10 0.72 1.15 0.026 37. BD ( 1) C 8- C 9 155. RY ( 1) H 11 0.55 1.17 0.023 38. BD ( 2) C 8- C 9 59. BD*( 2) C 7- O 12 23.82 0.30 0.076 38. BD ( 2) C 8- C 9 61. BD*( 2) C 8- C 9 0.79 0.29 0.013 38. BD ( 2) C 8- C 9 98. RY ( 5) C 4 0.69 2.14 0.034 39. BD ( 1) C 8- H 11 51. BD*( 1) C 4- C 9 3.75 1.04 0.056 39. BD ( 1) C 8- H 11 55. BD*( 1) C 6- C 7 2.65 1.00 0.046 39. BD ( 1) C 8- H 11 58. BD*( 1) C 7- O 12 0.60 1.07 0.023 39. BD ( 1) C 8- H 11 60. BD*( 1) C 8- C 9 0.52 1.08 0.021 39. BD ( 1) C 8- H 11 124. RY ( 1) C 7 0.72 1.36 0.028 39. BD ( 1) C 8- H 11 144. RY ( 1) C 9 0.74 1.71 0.032 40. BD ( 1) C 9- H 10 48. BD*( 1) N 3- C 4 0.94 0.90 0.026 40. BD ( 1) C 9- H 10 49. BD*( 1) N 3- H 15 0.62 0.89 0.021 40. BD ( 1) C 9- H 10 50. BD*( 1) C 4- C 5 3.32 1.07 0.053 40. BD ( 1) C 9- H 10 57. BD*( 1) C 7- C 8 3.15 1.03 0.051 40. BD ( 1) C 9- H 10 60. BD*( 1) C 8- C 9 0.63 1.11 0.024 40. BD ( 1) C 9- H 10 95. RY ( 2) C 4 1.04 1.76 0.038 40. BD ( 1) C 9- H 10 134. RY ( 1) C 8 1.08 1.78 0.039 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H8NO2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.08742 2. CR ( 1) C 2 2.00000 -10.15646 3. CR ( 1) N 3 2.00000 -14.23873 4. CR ( 1) C 4 2.00000 -10.05175 5. CR ( 1) C 5 2.00000 -10.01598 6. CR ( 1) C 6 2.00000 -9.99368 7. CR ( 1) C 7 2.00000 -10.04320 8. CR ( 1) C 8 2.00000 -9.99794 9. CR ( 1) C 9 2.00000 -10.02838 10. CR ( 1) O 12 2.00000 -18.87983 11. CR ( 1) O 16 2.00000 -18.97735 12. LP ( 1) N 3 1.65100 -0.11737 47(v),76(v),96(v),81(v) 13. LP ( 1) C 4 1.16900 0.05417 61(v),53(v),85(v),106(v) 146(v),47(r),96(g),147(v) 107(v),87(v) 14. LP ( 1) O 12 1.97841 -0.32348 124(v),55(v),57(v),159(g) 15. LP ( 2) O 12 1.89775 -0.01470 57(v),55(v),127(v),125(v) 16. LP ( 1) O 16 1.97583 -0.40371 74(v),45(v),41(v),54(r) 17. LP ( 2) O 16 1.86757 -0.10232 45(v),41(v),77(v),75(v) 54(r) 18. BD ( 1) C 1- C 2 1.98699 -0.43201 48(v),84(v),169(v) 19. BD ( 1) C 1- H 17 1.99006 -0.37397 45(v),46(v) 20. BD ( 1) C 1- H 18 1.98467 -0.38173 47(v),46(v) 21. BD ( 1) C 1- H 19 1.98467 -0.38173 47(v),46(v) 22. BD ( 1) C 2- N 3 1.99142 -0.59883 94(v),48(g),51(v),64(v) 42(v),49(g) 23. BD ( 1) C 2- O 16 1.99483 -0.73739 49(v),45(g) 24. BD ( 2) C 2- O 16 1.98832 -0.21892 43(v),44(v),47(g) 25. BD ( 1) N 3- C 4 1.98649 -0.52945 41(v),45(g),74(v),60(v) 52(v),50(g),144(v),51(g) 26. BD ( 1) N 3- H 15 1.98268 -0.48421 46(v),50(v),94(v),75(v) 27. BD ( 1) C 4- C 5 1.97243 -0.41151 51(g),63(v),52(g),56(v) 49(v),115(v),54(g),114(v) 48(g),144(v) 28. BD ( 1) C 4- C 9 1.97448 -0.41785 50(g),45(v),60(g),62(v) 54(v),135(v),63(g),84(v) 134(v),104(v),48(g) 29. BD ( 1) C 5- C 6 1.97780 -0.40396 48(v),50(g),58(v),94(v) 54(g),55(g),56(g),125(v) 166(v) 30. BD ( 2) C 5- C 6 1.79760 -0.06932 59(v),97(v),53(g) 31. BD ( 1) C 5- H 14 1.98042 -0.30971 55(v),51(v),95(v),114(v) 52(g),48(v) 32. BD ( 1) C 6- C 7 1.98218 -0.37218 62(v),54(v),52(g),105(v) 134(v),104(v),156(v),56(g) 57(g) 33. BD ( 1) C 6- H 13 1.98199 -0.29475 50(v),57(v),104(v),124(v) 58(v),52(g) 34. BD ( 1) C 7- C 8 1.98055 -0.37313 63(v),56(v),60(g),145(v) 114(v),156(v),62(g),55(g) 144(v) 35. BD ( 1) C 7- O 12 1.99515 -0.61576 55(g),57(g),60(v),52(v) 36. BD ( 2) C 7- O 12 1.98246 -0.11986 61(v),53(v),59(g) 37. BD ( 1) C 8- C 9 1.97886 -0.41324 48(v),51(g),58(v),95(v) 63(g),57(g),62(g),125(v) 154(v),155(v) 38. BD ( 2) C 8- C 9 1.81531 -0.07882 59(v),61(g),98(v) 39. BD ( 1) C 8- H 11 1.98240 -0.30189 51(v),55(v),144(v),124(v) 58(v),60(g) 40. BD ( 1) C 9- H 10 1.98123 -0.33247 50(v),57(v),134(v),95(v) 48(v),60(g),49(r) ------ non-Lewis ---------------------------------- 41. BD*( 1) C 1- C 2 0.06263 0.48469 42. BD*( 1) C 1- H 17 0.00361 0.55657 43. BD*( 1) C 1- H 18 0.00780 0.53049 44. BD*( 1) C 1- H 19 0.00780 0.53049 45. BD*( 1) C 2- N 3 0.06948 0.62790 46. BD*( 1) C 2- O 16 0.01343 0.71938 47. BD*( 2) C 2- O 16 0.38553 0.14663 48. BD*( 1) N 3- C 4 0.02965 0.56534 49. BD*( 1) N 3- H 15 0.01704 0.55771 50. BD*( 1) C 4- C 5 0.02179 0.73962 51. BD*( 1) C 4- C 9 0.01965 0.73341 52. BD*( 1) C 5- C 6 0.01368 0.78729 53. BD*( 2) C 5- C 6 0.33472 0.21775 54. BD*( 1) C 5- H 14 0.01718 0.65628 55. BD*( 1) C 6- C 7 0.05477 0.70033 56. BD*( 1) C 6- H 13 0.01299 0.64510 57. BD*( 1) C 7- C 8 0.05506 0.69752 58. BD*( 1) C 7- O 12 0.00990 0.76499 59. BD*( 2) C 7- O 12 0.49341 0.22231 60. BD*( 1) C 8- C 9 0.01307 0.78028 61. BD*( 2) C 8- C 9 0.36605 0.20767 62. BD*( 1) C 8- H 11 0.01294 0.63786 63. BD*( 1) C 9- H 10 0.01639 0.59076 64. RY ( 1) C 1 0.00164 0.86200 65. RY ( 2) C 1 0.00075 1.14752 66. RY ( 3) C 1 0.00034 2.00415 67. RY ( 4) C 1 0.00008 1.62797 68. RY ( 5) C 1 0.00004 1.88421 69. RY ( 6) C 1 0.00003 1.85751 70. RY ( 7) C 1 0.00001 0.97144 71. RY ( 8) C 1 0.00001 2.90584 72. RY ( 9) C 1 0.00000 3.03951 73. RY (10) C 1 0.00000 2.30622 74. RY ( 1) C 2 0.01612 0.89966 75. RY ( 2) C 2 0.00850 1.38891 76. RY ( 3) C 2 0.00487 2.07652 77. RY ( 4) C 2 0.00186 2.16286 78. RY ( 5) C 2 0.00172 0.98116 79. RY ( 6) C 2 0.00085 1.90518 80. RY ( 7) C 2 0.00029 2.01267 81. RY ( 8) C 2 0.00023 1.97846 82. RY ( 9) C 2 0.00022 3.72387 83. RY (10) C 2 0.00000 2.41845 84. RY ( 1) N 3 0.00268 1.59162 85. RY ( 2) N 3 0.00211 1.12471 86. RY ( 3) N 3 0.00137 1.75191 87. RY ( 4) N 3 0.00072 1.86359 88. RY ( 5) N 3 0.00033 2.23128 89. RY ( 6) N 3 0.00006 1.94642 90. RY ( 7) N 3 0.00003 2.38015 91. RY ( 8) N 3 0.00001 1.85512 92. RY ( 9) N 3 0.00001 3.23807 93. RY (10) N 3 0.00000 3.08343 94. RY ( 1) C 4 0.00721 1.30385 95. RY ( 2) C 4 0.00386 1.43047 96. RY ( 3) C 4 0.00258 0.97708 97. RY ( 4) C 4 0.00064 2.02814 98. RY ( 5) C 4 0.00060 2.05723 99. RY ( 6) C 4 0.00045 1.28934 100. RY ( 7) C 4 0.00014 2.91872 101. RY ( 8) C 4 0.00008 3.32956 102. RY ( 9) C 4 0.00004 3.05105 103. RY (10) C 4 0.00000 2.51172 104. RY ( 1) C 5 0.00376 1.43917 105. RY ( 2) C 5 0.00288 0.95252 106. RY ( 3) C 5 0.00114 1.83022 107. RY ( 4) C 5 0.00036 1.13139 108. RY ( 5) C 5 0.00019 1.42875 109. RY ( 6) C 5 0.00010 2.54750 110. RY ( 7) C 5 0.00005 4.22268 111. RY ( 8) C 5 0.00004 2.40456 112. RY ( 9) C 5 0.00001 1.92823 113. RY (10) C 5 0.00001 2.46874 114. RY ( 1) C 6 0.00437 1.45261 115. RY ( 2) C 6 0.00284 0.95841 116. RY ( 3) C 6 0.00137 0.90522 117. RY ( 4) C 6 0.00063 1.57681 118. RY ( 5) C 6 0.00040 2.04618 119. RY ( 6) C 6 0.00008 2.96525 120. RY ( 7) C 6 0.00003 3.69847 121. RY ( 8) C 6 0.00003 1.97716 122. RY ( 9) C 6 0.00001 2.24664 123. RY (10) C 6 0.00000 2.58723 124. RY ( 1) C 7 0.01486 1.05794 125. RY ( 2) C 7 0.00757 1.42460 126. RY ( 3) C 7 0.00475 2.11956 127. RY ( 4) C 7 0.00161 2.40278 128. RY ( 5) C 7 0.00111 1.89557 129. RY ( 6) C 7 0.00034 2.09739 130. RY ( 7) C 7 0.00010 0.99734 131. RY ( 8) C 7 0.00009 3.49109 132. RY ( 9) C 7 0.00002 2.74209 133. RY (10) C 7 0.00000 2.58609 134. RY ( 1) C 8 0.00438 1.44506 135. RY ( 2) C 8 0.00310 0.93737 136. RY ( 3) C 8 0.00167 0.89867 137. RY ( 4) C 8 0.00065 1.57647 138. RY ( 5) C 8 0.00039 2.03550 139. RY ( 6) C 8 0.00006 3.11577 140. RY ( 7) C 8 0.00003 1.97737 141. RY ( 8) C 8 0.00003 3.48415 142. RY ( 9) C 8 0.00001 2.27229 143. RY (10) C 8 0.00000 2.59922 144. RY ( 1) C 9 0.00401 1.40609 145. RY ( 2) C 9 0.00220 0.95031 146. RY ( 3) C 9 0.00126 1.94223 147. RY ( 4) C 9 0.00035 1.03237 148. RY ( 5) C 9 0.00021 1.25199 149. RY ( 6) C 9 0.00009 2.72853 150. RY ( 7) C 9 0.00005 3.54630 151. RY ( 8) C 9 0.00002 2.98178 152. RY ( 9) C 9 0.00001 1.87623 153. RY (10) C 9 0.00001 2.44645 154. RY ( 1) H 10 0.00173 0.74054 155. RY ( 1) H 11 0.00234 0.75672 156. RY ( 1) O 12 0.00176 1.33530 157. RY ( 2) O 12 0.00126 1.23673 158. RY ( 3) O 12 0.00013 2.83783 159. RY ( 4) O 12 0.00006 2.10348 160. RY ( 5) O 12 0.00002 2.47072 161. RY ( 6) O 12 0.00001 2.06349 162. RY ( 7) O 12 0.00001 2.23238 163. RY ( 8) O 12 0.00000 2.25329 164. RY ( 9) O 12 0.00000 2.09720 165. RY (10) O 12 0.00000 3.18419 166. RY ( 1) H 13 0.00224 0.76522 167. RY ( 1) H 14 0.00184 0.81159 168. RY ( 1) H 15 0.00256 0.76797 169. RY ( 1) O 16 0.00152 1.38114 170. RY ( 2) O 16 0.00149 1.15865 171. RY ( 3) O 16 0.00018 2.04652 172. RY ( 4) O 16 0.00008 1.62877 173. RY ( 5) O 16 0.00002 2.56964 174. RY ( 6) O 16 0.00001 2.52630 175. RY ( 7) O 16 0.00001 2.00212 176. RY ( 8) O 16 0.00000 2.06418 177. RY ( 9) O 16 0.00000 2.13174 178. RY (10) O 16 0.00000 3.49909 179. RY ( 1) H 17 0.00161 0.74262 180. RY ( 1) H 18 0.00111 0.74411 181. RY ( 1) H 19 0.00111 0.74411 ------------------------------- Total Lewis 77.81253 ( 97.2657%) Valence non-Lewis 2.03858 ( 2.5482%) Rydberg non-Lewis 0.14889 ( 0.1861%) ------------------------------- Total unit 1 80.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE LONE 3 1 4 1 12 2 16 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 2 16 S 3 4 S 3 15 S 4 5 S 4 9 D 5 6 S 5 14 S 6 7 S 6 13 S 7 8 D 7 12 D 8 9 S 8 11 S 9 10 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Cs symmetry, 2 symmetry operator(s), 2 unique atom permutation(s) 7 initial TOPO matrices: NLS = 1; NBI = 6; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 5/5 0.08949584 5 13 0 239 0 2.000 1.243 2 40/262 0.08286247 62 577 -8 296 0 0.291 0.091 3 65/568 0.08235956 74 1197 -25 304 0 0.049 0.020 QPNRT(65/568): D(0)=0.10995913; D(w)=0.08235956; dbmax=0.049; dbrms=0.020 Timing(sec): search=20.38; Gram matrix=8.36; minimize=0.35; other=0.55 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 0 1 2. C 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 0 3. N 0 2 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 4. C 0 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 5. C 0 0 0 2 0 1 0 0 0 0 0 0 0 1 0 0 0 6. C 0 0 0 0 1 0 2 0 0 0 0 0 1 0 0 0 0 7. C 0 0 0 0 0 2 0 1 0 0 0 1 0 0 0 0 0 8. C 0 0 0 0 0 0 1 0 2 0 1 0 0 0 0 0 0 9. C 0 0 0 1 0 0 0 2 0 1 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 12. O 0 0 0 0 0 0 1 0 0 0 0 3 0 0 0 0 0 13. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 14. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 15. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. O 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 3 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 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 ---- --- --- 1. C 1 1 2. C 0 0 3. N 0 0 4. C 0 0 5. C 0 0 6. C 0 0 7. C 0 0 8. C 0 0 9. C 0 0 10. H 0 0 11. H 0 0 12. O 0 0 13. H 0 0 14. H 0 0 15. H 0 0 16. O 0 0 17. H 0 0 18. H 0 0 19. H 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 6.30 2 5.97 ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9) 3 4.46 ( C 2- N 3), ( C 2- N 3), C 2- O 16, C 2- O 16, N 3, N 3, ( O 16), ( O 16) 4 4.30 ( C 2- N 3), C 2- O 16, N 3, ( O 16) 5 4.25 ( C 1- C 2), ( C 2- N 3), C 2- O 16, C 2- O 16, C 1, N 3, ( O 16), ( O 16) 6 4.14 ( C 2- N 3), ( C 2- N 3), C 2- O 16, C 2- O 16, ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), N 3, N 3, ( O 16), ( O 16) 7 3.97 ( C 2- N 3), C 2- O 16, ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), N 3, ( O 16) 8 3.93 ( C 1- C 2), ( C 2- N 3), C 2- O 16, C 2- O 16, ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 1, N 3, ( O 16), ( O 16) 9 3.47 ( C 2- N 3), C 2- O 16, N 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- O 12, ( C 8- H 11), C 8, H 11, ( O 12), ( O 16) 10 2.88 ( C 2- N 3), C 2- O 16, N 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- O 12, ( C 9- H 10), C 9, H 10, ( O 12), ( O 16) 11 2.84 ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 7- O 12, C 7- O 12, ( C 8- C 9), C 6, C 8, ( O 12), ( O 12) 12 2.81 ( C 2- N 3), C 2- O 16, N 3- C 4, ( C 4- C 5), ( C 4- C 5), ( C 4- C 9), C 5- C 6, ( C 6- C 7), C 7- O 12, ( C 8- C 9), C 4, C 5, C 8, C 9, ( O 12), ( O 16) 13 2.76 ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), ( C 7- C 8), C 7- O 12, C 7- O 12, ( C 8- C 9), C 8, C 8, ( O 12), ( O 12) 14 2.60 ( C 6- C 7), C 7- O 12, C 6, ( O 12) 15 2.33 ( C 2- N 3), C 2- O 16, N 3- C 4, ( C 4- C 5), ( C 6- C 7), C 7- O 12, C 5, C 6, ( O 12), ( O 16) 16 2.30 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- O 12, C 4, ( O 12) 17 2.25 ( C 4- C 5), C 4- C 9, C 5- C 6, C 5- C 6, ( C 5- H 14), ( C 6- C 7), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 7 18 2.22 ( C 2- N 3), C 2- O 16, ( N 3- C 4), ( C 6- C 7), C 7- O 12, N 3, N 3, C 4, ( O 12), ( O 16) 19 2.20 ( C 7- C 8), C 8- C 9, ( C 9- H 10), C 7 20 2.11 ( C 2- N 3), C 2- O 16, N 3- C 4, ( C 4- C 5), ( C 4- C 9), C 5- C 6, ( C 6- C 7), C 7- O 12, C 4, C 9, ( O 12), ( O 16) 21 1.98 ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- O 12, ( C 8- C 9), C 8, ( O 12) 22 1.71 ( C 2- N 3), C 2- O 16, ( N 3- C 4), ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- O 12, ( C 8- C 9), N 3, N 3, C 4, ( O 12), ( O 16) 23 1.68 ( C 4- C 5), ( C 4- C 5), C 4- C 9, C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- H 13), C 7- C 8, ( C 8- C 9), H 13 24 1.51 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- O 12, ( C 8- C 9), C 4, C 8, C 9, ( O 12), ( O 16) 25 1.47 ( C 2- N 3), C 2- O 16, ( C 6- C 7), ( C 6- C 7), C 7- O 12, C 7- O 12, N 3, C 6, C 6, ( O 12), ( O 12), ( O 16) 26 1.44 ( C 4- C 5), C 4- C 9, ( C 8- C 9), C 5, C 8, ( O 12) 27 1.38 ( C 2- N 3), C 2- O 16, ( C 6- C 7), ( C 7- C 8), C 7- O 12, C 7- O 12, N 3, C 6, C 8, ( O 12), ( O 12), ( O 16) 28 1.25 ( C 2- N 3), C 2- O 16, ( C 6- C 7), C 7- C 8, ( C 8- C 9), N 3, C 6, C 9, ( O 12), ( O 16) 29 1.23 ( C 4- C 5), ( C 4- C 5), C 4- C 9, ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 4, C 5 30 1.17 ( C 2- N 3), C 2- O 16, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 7- O 12, C 7- O 12, N 3, C 4, C 6, ( O 12), ( O 12), ( O 16) 31 1.14 ( C 2- N 3), N 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- O 12, ( C 8- C 9), C 2, C 8, ( O 12) 32 1.08 ( C 2- N 3), C 2- O 16, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 7- C 8), C 7- O 12, C 7- O 12, N 3, C 4, C 8, ( O 12), ( O 12), ( O 16) 33 0.95 ( C 2- N 3), C 2- O 16, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), N 3, C 4, C 9, ( O 12), ( O 16) 34 0.84 ( C 2- N 3), C 2- O 16, ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 7- O 12, C 7- O 12, ( C 8- C 9), N 3, C 6, C 8, ( O 12), ( O 12), ( O 16) 35 0.80 ( C 2- N 3), C 2- O 16, ( C 6- C 7), C 7- O 12, ( C 8- C 9), C 6, C 8, C 9, ( O 12), ( O 16) 36 0.77 ( C 2- N 3), ( C 2- N 3), C 2- O 16, C 2- O 16, ( C 6- C 7), C 7- O 12, N 3, N 3, C 6, ( O 12), ( O 16), ( O 16) 37 0.76 C 2- N 3, ( C 2- O 16), ( N 3- H 15), O 16 38 0.76 ( C 2- N 3), C 2- O 16, ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), ( C 7- C 8), C 7- O 12, C 7- O 12, ( C 8- C 9), N 3, C 8, C 8, ( O 12), ( O 12), ( O 16) 39 0.75 ( C 5- C 6), C 6- C 7, ( C 7- O 12), O 12 40 0.72 C 4- C 5, ( C 4- C 9), ( C 5- H 14), H 14 41 0.71 ( C 2- N 3), ( C 2- N 3), C 2- O 16, ( N 3- C 4), C 2, N 3, N 3, ( O 16) 42 0.61 ( C 2- N 3), C 2- O 16, N 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 7- C 8), C 7- O 12, C 7, C 8, ( O 12), ( O 16) 43 0.61 ( C 2- N 3), C 2- O 16, ( C 6- C 7), C 7- O 12, N 3, C 6, ( O 12), ( O 16) 44 0.56 ( C 1- C 2), ( C 2- N 3), C 2- O 16, C 2- O 16, ( C 6- C 7), C 7- O 12, C 1, N 3, C 6, ( O 12), ( O 16), ( O 16) 45 0.55 C 2- N 3, ( C 2- O 16), ( N 3- H 15), H 15 46 0.49 ( C 2- N 3), C 2- O 16, ( C 5- H 14), C 5- O 16, N 3, H 14, ( O 16), ( O 16) 47 0.49 ( C 4- C 5), ( C 4- C 5), C 4- C 9, C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- H 13), C 7- C 8, ( C 8- C 9), C 4 48 0.47 ( C 2- N 3), ( C 2- N 3), C 2- O 16, C 2- O 16, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- O 12, N 3, N 3, C 4, ( O 12), ( O 16), ( O 16) 49 0.47 ( C 2- N 3), ( N 3- C 4), C 2, N 3 50 0.44 C 2- N 3, ( C 2- O 16), ( N 3- H 15), ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), O 16 51 0.39 ( C 2- N 3), ( C 2- N 3), C 2- O 16, ( N 3- C 4), ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 2, N 3, N 3, ( O 16) 52 0.38 ( C 2- N 3), C 2- O 16, ( C 5- H 14), C 5- O 16, N 3, H 14, ( O 16), ( O 16) 53 0.31 ( C 2- N 3), C 2- O 16, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- O 12, N 3, C 4, ( O 12), ( O 16) 54 0.26 ( C 1- C 2), ( C 2- N 3), C 2- O 16, C 2- O 16, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- O 12, C 1, N 3, C 4, ( O 12), ( O 16), ( O 16) 55 0.26 ( C 2- N 3), C 2- O 16, N 3- C 4, ( N 3- H 15), ( C 4- C 5), ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), N 3, H 15, ( O 16) 56 0.25 ( C 2- N 3), C 2- O 16, ( C 4- C 5), C 4- C 9, C 5- C 6, C 5- C 6, ( C 5- H 14), ( C 6- C 7), ( C 6- C 7), C 7- C 8, ( C 8- C 9), N 3, C 7, ( O 16) 57 0.23 C 2- N 3, ( C 2- O 16), ( N 3- H 15), ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), H 15 58 0.20 ( C 2- N 3), C 2- O 16, ( C 7- C 8), C 8- C 9, ( C 9- H 10), N 3, C 7, ( O 16) 59 0.18 ( C 2- N 3), C 2- O 16, ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- O 12, ( C 8- C 9), ( C 8- C 9), C 8, C 8, C 9, ( O 12), ( O 16) 60 0.17 ( C 2- N 3), C 2- O 16, ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 5- H 14), C 5- O 16, ( C 6- C 7), C 7- C 8, ( C 8- C 9), N 3, H 14, ( O 16), ( O 16) 61 0.15 ( C 2- N 3), ( C 2- N 3), C 2- O 16, C 2- O 16, ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- O 12, ( C 8- C 9), N 3, N 3, C 8, ( O 12), ( O 16), ( O 16) 62 0.15 ( C 2- N 3), ( N 3- C 4), ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 2, N 3 others 0.19 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0899 0.9101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.8549 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.9101 0.0286 1.3001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8549 --- 0.8230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0552 --- 0.4771 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. N t 0.0000 1.3001 0.5956 1.0996 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.8230 --- 0.7484 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.4771 --- 0.3512 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0996 0.1867 1.3252 0.0000 0.0000 0.0000 1.3264 c 0.0000 0.0000 0.7484 --- 1.2512 0.0000 0.0000 0.0000 1.2836 i 0.0000 0.0000 0.3512 --- 0.0740 0.0000 0.0000 0.0000 0.0428 5. C t 0.0000 0.0000 0.0000 1.3252 0.0781 1.6058 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.2512 --- 1.5200 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0740 --- 0.0858 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.6058 0.1818 1.1989 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.5200 --- 1.1045 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0858 --- 0.0944 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.1989 0.0560 1.1889 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.1045 --- 1.0940 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0944 --- 0.0949 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1889 0.2744 1.5547 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0940 --- 1.4979 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0949 --- 0.0569 9. C t 0.0000 0.0000 0.0000 1.3264 0.0000 0.0000 0.0000 1.5547 0.1249 c 0.0000 0.0000 0.0000 1.2836 0.0000 0.0000 0.0000 1.4979 --- i 0.0000 0.0000 0.0000 0.0428 0.0000 0.0000 0.0000 0.0569 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9473 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7642 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1831 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9648 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7625 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2023 0.0000 12. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5562 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9647 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5915 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9783 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7718 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2065 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.9568 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7197 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2371 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.9776 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.5811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.3965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. O t 0.0000 1.7611 0.0000 0.0000 0.0110 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.0654 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.6957 0.0000 0.0000 0.0109 0.0000 0.0000 0.0000 0.0000 17. H t 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2271 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 0.0000 1.0000 1.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7530 0.7729 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2470 0.2271 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7611 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0654 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6957 0.0000 0.0000 3. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9776 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.5811 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.3965 0.0000 0.0000 0.0000 4. 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 5. C t 0.0000 0.0000 0.0000 0.0000 0.9568 0.0000 0.0110 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7197 0.0000 0.0001 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2371 0.0000 0.0109 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.9783 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7718 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2065 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 1.5562 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9647 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.5915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.9648 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 0.9473 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1831 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0288 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. H t 0.0000 0.0347 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 12. O t 0.0000 0.0000 2.4074 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 13. H t 0.0000 0.0000 0.0000 0.0168 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 0.0182 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. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 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. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.2050 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 0.0000 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 18. 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 --- 19. 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 Atom 19 ---- ------ 1. C t 1.0000 c 0.7729 i 0.2271 2. C t 0.0000 c 0.0000 i 0.0000 3. N t 0.0000 c 0.0000 i 0.0000 4. C t 0.0000 c 0.0000 i 0.0000 5. C t 0.0000 c 0.0000 i 0.0000 6. C t 0.0000 c 0.0000 i 0.0000 7. C t 0.0000 c 0.0000 i 0.0000 8. C t 0.0000 c 0.0000 i 0.0000 9. C t 0.0000 c 0.0000 i 0.0000 10. H t 0.0000 c 0.0000 i 0.0000 11. H t 0.0000 c 0.0000 i 0.0000 12. O t 0.0000 c 0.0000 i 0.0000 13. H t 0.0000 c 0.0000 i 0.0000 14. H t 0.0000 c 0.0000 i 0.0000 15. H t 0.0000 c 0.0000 i 0.0000 16. O t 0.0000 c 0.0000 i 0.0000 17. H t 0.0000 c 0.0000 i 0.0000 18. H t 0.0000 c 0.0000 i 0.0000 19. H t 0.0000 c --- i --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9101 3.1537 0.7564 8.0000 2. C 3.9714 2.7433 1.2281 8.0000 3. N 3.3773 2.1525 1.2248 7.9459 4. C 3.7512 3.2833 0.4680 7.8758 5. C 3.8987 3.4910 0.4078 7.9536 6. C 3.7829 3.3963 0.3866 7.9294 7. C 3.9440 3.1632 0.7809 8.0000 8. C 3.7085 3.3543 0.3541 7.9658 9. C 3.8284 3.5457 0.2828 7.9066 10. H 0.9473 0.7642 0.1831 1.9521 11. H 0.9648 0.7625 0.2023 1.9990 12. O 1.5562 0.9647 0.5915 7.9271 13. H 0.9783 0.7718 0.2065 1.9902 14. H 0.9568 0.7197 0.2371 1.9499 15. H 0.9776 0.5811 0.3965 1.9760 16. O 1.7721 1.0655 0.7066 7.9542 17. H 1.0000 0.7530 0.2470 2.0000 18. H 1.0000 0.7729 0.2271 2.0000 19. H 1.0000 0.7729 0.2271 2.0000 $NRTSTR STR ! Wgt=6.30%; rhoNL=2.52820; D(0)=0.11821 LONE 12 3 16 3 END BOND S 1 2 S 1 17 S 1 18 S 1 19 D 2 3 S 2 16 S 3 4 S 3 15 D 4 5 S 4 9 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 D 8 9 S 8 11 S 9 10 END END STR ! Wgt=5.97%; rhoNL=2.51803; D(0)=0.11797 LONE 12 3 16 3 END BOND S 1 2 S 1 17 S 1 18 S 1 19 D 2 3 S 2 16 S 3 4 S 3 15 S 4 5 D 4 9 D 5 6 S 5 14 S 6 7 S 6 13 D 7 8 S 7 12 S 8 9 S 8 11 S 9 10 END END STR ! Wgt=4.46%; rhoNL=3.05451; D(0)=0.12993 LONE 3 2 12 3 16 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 T 2 16 S 3 4 S 3 15 D 4 5 S 4 9 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 D 8 9 S 8 11 S 9 10 END END STR ! Wgt=4.30%; rhoNL=2.35639; D(0)=0.11412 LONE 3 1 12 3 16 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 2 16 S 3 4 S 3 15 D 4 5 S 4 9 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 D 8 9 S 8 11 S 9 10 END END STR ! Wgt=4.25%; rhoNL=3.21782; D(0)=0.13335 LONE 1 1 3 1 12 3 16 1 END BOND S 1 17 S 1 18 S 1 19 S 2 3 T 2 16 S 3 4 S 3 15 D 4 5 S 4 9 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 D 8 9 S 8 11 S 9 10 END END STR ! Wgt=4.14%; rhoNL=3.04434; D(0)=0.12971 LONE 3 2 12 3 16 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 T 2 16 S 3 4 S 3 15 S 4 5 D 4 9 D 5 6 S 5 14 S 6 7 S 6 13 D 7 8 S 7 12 S 8 9 S 8 11 S 9 10 END END STR ! Wgt=3.97%; rhoNL=2.34622; D(0)=0.11388 LONE 3 1 12 3 16 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 2 16 S 3 4 S 3 15 S 4 5 D 4 9 D 5 6 S 5 14 S 6 7 S 6 13 D 7 8 S 7 12 S 8 9 S 8 11 S 9 10 END END STR ! Wgt=3.93%; rhoNL=3.20765; D(0)=0.13314 LONE 1 1 3 1 12 3 16 1 END BOND S 1 17 S 1 18 S 1 19 S 2 3 T 2 16 S 3 4 S 3 15 S 4 5 D 4 9 D 5 6 S 5 14 S 6 7 S 6 13 D 7 8 S 7 12 S 8 9 S 8 11 S 9 10 END END STR ! Wgt=3.47%; rhoNL=3.21242; D(0)=0.13324 LONE 8 1 11 1 12 2 16 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 2 16 D 3 4 S 3 15 S 4 5 S 4 9 D 5 6 S 5 14 S 6 7 S 6 13 S 7 8 D 7 12 D 8 9 S 9 10 END END STR ! Wgt=2.88%; rhoNL=3.20976; D(0)=0.13319 LONE 9 1 10 1 12 2 16 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 2 16 D 3 4 S 3 15 S 4 5 S 4 9 D 5 6 S 5 14 S 6 7 S 6 13 S 7 8 D 7 12 D 8 9 S 8 11 END END STR ! Wgt=2.84%; rhoNL=3.45984; D(0)=0.13828 LONE 6 1 8 1 12 1 16 3 END BOND S 1 2 S 1 17 S 1 18 S 1 19 D 2 3 S 2 16 S 3 4 S 3 15 S 4 5 D 4 9 D 5 6 S 5 14 S 6 13 S 7 8 T 7 12 S 8 9 S 8 11 S 9 10 END END STR ! Wgt=2.81%; rhoNL=5.03197; D(0)=0.16675 LONE 4 1 5 1 8 1 9 1 12 2 16 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 2 16 D 3 4 S 3 15 D 5 6 S 5 14 S 6 7 S 6 13 S 7 8 D 7 12 S 8 9 S 8 11 S 9 10 END END STR ! Wgt=2.76%; rhoNL=3.45228; D(0)=0.13813 LONE 8 2 12 1 16 3 END BOND S 1 2 S 1 17 S 1 18 S 1 19 D 2 3 S 2 16 S 3 4 S 3 15 S 4 5 D 4 9 D 5 6 S 5 14 S 6 7 S 6 13 T 7 12 S 8 9 S 8 11 S 9 10 END END STR ! Wgt=2.60%; rhoNL=2.53087; D(0)=0.11827 LONE 6 1 12 2 16 3 END BOND S 1 2 S 1 17 S 1 18 S 1 19 D 2 3 S 2 16 S 3 4 S 3 15 D 4 5 S 4 9 S 5 6 S 5 14 S 6 7 S 6 13 S 7 8 D 7 12 D 8 9 S 8 11 S 9 10 END END STR ! Wgt=2.33%; rhoNL=3.22409; D(0)=0.13348 LONE 5 1 6 1 12 2 16 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 2 16 D 3 4 S 3 15 S 4 5 S 4 9 S 5 6 S 5 14 S 6 7 S 6 13 S 7 8 D 7 12 D 8 9 S 8 11 S 9 10 END END STR ! Wgt=2.30%; rhoNL=2.35928; D(0)=0.11419 LONE 4 1 12 2 16 3 END BOND S 1 2 S 1 17 S 1 18 S 1 19 D 2 3 S 2 16 S 3 4 S 3 15 S 4 5 S 4 9 D 5 6 S 5 14 S 6 7 S 6 13 S 7 8 D 7 12 D 8 9 S 8 11 S 9 10 END END STR ! Wgt=2.25%; rhoNL=4.22391; D(0)=0.15278 LONE 7 1 12 3 16 3 END BOND S 1 2 S 1 17 S 1 18 S 1 19 D 2 3 S 2 16 S 3 4 S 3 15 S 4 5 D 4 9 T 5 6 S 6 13 D 7 8 S 7 12 S 8 9 S 8 11 S 9 10 END END STR ! Wgt=2.22%; rhoNL=3.43902; D(0)=0.13786 LONE 3 2 4 1 12 2 16 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 2 16 S 3 15 D 4 5 S 4 9 S 5 6 S 5 14 S 6 7 S 6 13 S 7 8 D 7 12 D 8 9 S 8 11 S 9 10 END END STR ! Wgt=2.20%; rhoNL=4.27633; D(0)=0.15373 LONE 7 1 12 3 16 3 END BOND S 1 2 S 1 17 S 1 18 S 1 19 D 2 3 S 2 16 S 3 4 S 3 15 D 4 5 S 4 9 S 5 6 S 5 14 D 6 7 S 6 13 S 7 12 T 8 9 S 8 11 END END STR ! Wgt=2.11%; rhoNL=3.22380; D(0)=0.13348 LONE 4 1 9 1 12 2 16 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 2 16 D 3 4 S 3 15 S 4 5 D 5 6 S 5 14 S 6 7 S 6 13 S 7 8 D 7 12 D 8 9 S 8 11 S 9 10 END END STR ! Wgt=1.98%; rhoNL=2.51699; D(0)=0.11795 LONE 8 1 12 2 16 3 END BOND S 1 2 S 1 17 S 1 18 S 1 19 D 2 3 S 2 16 S 3 4 S 3 15 S 4 5 D 4 9 D 5 6 S 5 14 S 6 7 S 6 13 S 7 8 D 7 12 S 8 9 S 8 11 S 9 10 END END STR ! Wgt=1.71%; rhoNL=3.43326; D(0)=0.13775 LONE 3 2 4 1 12 2 16 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 2 16 S 3 15 S 4 5 D 4 9 D 5 6 S 5 14 S 6 7 S 6 13 S 7 8 D 7 12 S 8 9 S 8 11 S 9 10 END END STR ! Wgt=1.68%; rhoNL=4.44311; D(0)=0.15669 LONE 12 3 13 1 16 3 END BOND S 1 2 S 1 17 S 1 18 S 1 19 D 2 3 S 2 16 S 3 4 S 3 15 D 4 9 T 5 6 S 5 14 S 6 7 D 7 8 S 7 12 S 8 9 S 8 11 S 9 10 END END STR ! Wgt=1.51%; rhoNL=3.87891; D(0)=0.14641 LONE 4 1 8 1 9 1 12 2 16 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 D 2 3 S 2 16 S 3 4 S 3 15 S 4 5 S 4 9 D 5 6 S 5 14 S 6 7 S 6 13 S 7 8 D 7 12 S 8 9 S 8 11 S 9 10 END END STR ! Wgt=1.47%; rhoNL=3.30192; D(0)=0.13509 LONE 3 1 6 2 12 1 16 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 2 16 S 3 4 S 3 15 D 4 5 S 4 9 S 5 6 S 5 14 S 6 13 S 7 8 T 7 12 D 8 9 S 8 11 S 9 10 END END STR ! Wgt=1.44%; rhoNL=3.76240; D(0)=0.14420 LONE 5 1 8 1 12 2 16 3 END BOND S 1 2 S 1 17 S 1 18 S 1 19 D 2 3 S 2 16 S 3 4 S 3 15 S 4 5 D 4 9 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 11 S 9 10 END END STR ! Wgt=1.38%; rhoNL=3.29435; D(0)=0.13493 LONE 3 1 6 1 8 1 12 1 16 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 2 16 S 3 4 S 3 15 D 4 5 S 4 9 S 5 6 S 5 14 S 6 7 S 6 13 T 7 12 D 8 9 S 8 11 S 9 10 END END STR ! Wgt=1.25%; rhoNL=3.57676; D(0)=0.14059 LONE 3 1 6 1 9 1 12 2 16 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 2 16 S 3 4 S 3 15 D 4 5 S 4 9 S 5 6 S 5 14 S 6 7 S 6 13 D 7 8 S 7 12 S 8 9 S 8 11 S 9 10 END END STR ! Wgt=1.23%; rhoNL=4.38887; D(0)=0.15574 LONE 4 1 5 1 12 3 16 3 END BOND S 1 2 S 1 17 S 1 18 S 1 19 D 2 3 S 2 16 S 3 4 S 3 15 D 4 9 S 5 6 S 5 14 S 6 7 S 6 13 D 7 8 S 7 12 S 8 9 S 8 11 S 9 10 END END STR ! Wgt=1.17%; rhoNL=3.13033; D(0)=0.13153 LONE 3 1 4 1 6 1 12 1 16 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 2 16 S 3 4 S 3 15 S 4 5 S 4 9 D 5 6 S 5 14 S 6 13 S 7 8 T 7 12 D 8 9 S 8 11 S 9 10 END END STR ! Wgt=1.14%; rhoNL=3.84571; D(0)=0.14578 LONE 2 1 8 1 12 2 16 3 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 16 D 3 4 S 3 15 S 4 5 S 4 9 D 5 6 S 5 14 S 6 7 S 6 13 S 7 8 D 7 12 S 8 9 S 8 11 S 9 10 END END STR ! Wgt=1.08%; rhoNL=3.12276; D(0)=0.13137 LONE 3 1 4 1 8 1 12 1 16 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 2 16 S 3 4 S 3 15 S 4 5 S 4 9 D 5 6 S 5 14 S 6 7 S 6 13 T 7 12 D 8 9 S 8 11 S 9 10 END END $END NBO analysis completed in 30.95 CPU seconds (31 wall seconds) Maximum scratch memory used by NBO was 54384393 words (414.92 MB) Maximum scratch memory used by G16NBO was 58811 words (0.45 MB) Opening RunExU unformatted file "/scratch/webmo-13362/556314/Gau-2785.EUF" Read unf file /scratch/webmo-13362/556314/Gau-2785.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C8H8O2N(-1) NAtoms= 19 NBasis= 181 NBsUse= 181 ICharg= -1 Multip= 1 NE= 80 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 19 LenBuf= 4000 NRI=1 N= 19 Recovered energy= -514.905210666 dipole= -2.929133876243 2.661359473019 0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\SP\RB3LYP\6-31G(d)\C8H8N1O2(1-)\BESSELMAN\24-Dec -2020\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connect ivity\\C8H8O2N(-1)\\-1,1\C\C,1,1.537063339\N,2,1.356985983,1,113.35406 21\C,3,1.430064494,2,131.4315345,1,180.,0\C,4,1.407385536,3,124.49196, 2,0.,0\C,5,1.386802791,4,120.3402371,3,180.,0\C,6,1.451172871,5,123.96 59612,4,0.,0\C,7,1.45135605,6,113.0720955,5,0.,0\C,8,1.384837653,7,122 .6837716,6,0.,0\H,9,1.095502277,8,119.4092294,7,180.,0\H,8,1.089349182 ,7,117.0501107,6,180.,0\O,7,1.264215673,6,123.6488284,5,180.,0\H,6,1.0 89577135,5,119.5171783,4,180.,0\H,5,1.084478038,4,118.7897213,9,180.,0 \H,3,1.011737195,4,113.0967831,5,180.,0\O,2,1.235075314,1,120.8636718, 3,180.,0\H,1,1.091530433,2,108.0458291,3,180.,0\H,1,1.098311654,2,111. 8667414,3,-60.36288198,0\H,1,1.098311654,2,111.8667414,3,60.36288198,0 \\Version=ES64L-G16RevC.01\State=1-A'\HF=-514.9052107\RMSD=4.606e-09\D ipole=-0.4684647,0.,-3.9297837\Quadrupole=-1.7695332,12.2379815,-10.46 84483,0.,-17.3723642,0.\PG=CS [SG(C8H6N1O2),X(H2)]\\@ The archive entry for this job was punched. QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 8 minutes 34.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 45.9 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 09:24:46 2020.