Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/608883/Gau-5813.inp" -scrdir="/scratch/webmo-5066/608883/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5814. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 3-Mar-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------ C6H7O2N2(+1) ------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 N 5 B9 4 A8 3 D7 0 O 10 B10 5 A9 4 D8 0 O 10 B11 5 A10 4 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 4 A12 5 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.52 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.09 B8 1.09 B9 1.52 B10 1.258 B11 1.48 B12 1.09 B13 1.09 B14 1.07 B15 1.07 B16 1.07 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 109.47122 A14 109.47122 A15 109.47122 D1 -180. D2 0. D3 0. D4 0. D5 -180. D6 -180. D7 180. D8 0. D9 180. D10 180. D11 -180. D12 -180. D13 -60. D14 60. 3 tetrahedral angles replaced. 3 tetrahedral angles replaced. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.520000 3 6 0 1.233653 0.000000 2.232250 4 6 0 1.233653 0.000000 3.656750 5 6 0 0.000000 0.000000 4.369000 6 6 0 -1.233653 0.000000 3.656750 7 6 0 -1.233653 0.000000 2.232250 8 1 0 -2.177621 0.000000 1.687250 9 1 0 -2.177621 0.000000 4.201750 10 7 0 0.000000 0.000000 5.889000 11 8 0 1.089460 0.000000 6.518000 12 8 0 -1.281718 0.000000 6.629000 13 1 0 2.177621 0.000000 4.201750 14 1 0 2.177621 -0.000000 1.687250 15 1 0 -1.008806 0.000000 -0.356667 16 1 0 0.504403 0.873651 -0.356667 17 1 0 0.504403 -0.873651 -0.356667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520000 0.000000 3 C 2.550459 1.424500 0.000000 4 C 3.859238 2.467306 1.424500 0.000000 5 C 4.369000 2.849000 2.467306 1.424500 0.000000 6 C 3.859238 2.467306 2.849000 2.467306 1.424500 7 C 2.550459 1.424500 2.467306 2.849000 2.467306 8 H 2.754786 2.184034 3.454536 3.939000 3.454536 9 H 4.732519 3.454536 3.939000 3.454536 2.184034 10 N 5.889000 4.369000 3.859238 2.550459 1.520000 11 O 6.608422 5.115362 4.288175 2.864881 2.409382 12 O 6.751773 5.267322 5.065422 3.893759 2.598153 13 H 4.732519 3.454536 2.184034 1.090000 2.184034 14 H 2.754786 2.184034 1.090000 2.184034 3.454536 15 H 1.070000 2.130626 3.425071 4.597405 4.832144 16 H 1.070000 2.130626 2.827996 4.171641 4.832144 17 H 1.070000 2.130626 2.827996 4.171641 4.832144 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 H 2.184034 1.090000 0.000000 9 H 1.090000 2.184034 2.514500 0.000000 10 N 2.550459 3.859238 4.732519 2.754786 0.000000 11 O 3.685594 4.874885 5.831806 4.004851 1.258000 12 O 2.972639 4.397013 5.022304 2.587312 1.480000 13 H 3.454536 3.939000 5.029000 4.355242 2.754786 14 H 3.939000 3.454536 4.355242 5.029000 4.732519 15 H 4.019710 2.598662 2.354511 4.705878 6.326614 16 H 4.460002 3.238301 3.483405 5.360567 6.326614 17 H 4.460002 3.238301 3.483405 5.360567 6.326614 11 12 13 14 15 11 O 0.000000 12 O 2.373774 0.000000 13 H 2.559123 4.225940 0.000000 14 H 4.951792 6.032240 2.514500 0.000000 15 H 7.187751 6.990996 5.561697 3.785619 0.000000 16 H 6.954610 7.263128 4.933770 2.782179 1.747303 17 H 6.954610 7.263128 4.933770 2.782179 1.747303 16 17 16 H 0.000000 17 H 1.747303 0.000000 Stoichiometry C6H7N2O2(1+) Framework group CS[SG(C6H5N2O2),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.021069 3.604233 0.000000 2 6 0 -0.021069 2.084233 0.000000 3 6 0 -1.254723 1.371983 -0.000000 4 6 0 -1.254723 -0.052517 -0.000000 5 6 0 -0.021069 -0.764767 -0.000000 6 6 0 1.212584 -0.052517 0.000000 7 6 0 1.212584 1.371983 0.000000 8 1 0 2.156552 1.916983 0.000000 9 1 0 2.156552 -0.597517 0.000000 10 7 0 -0.021069 -2.284767 -0.000000 11 8 0 -1.110529 -2.913767 -0.000000 12 8 0 1.260648 -3.024767 0.000000 13 1 0 -2.198690 -0.597517 -0.000000 14 1 0 -2.198690 1.916983 -0.000000 15 1 0 0.987736 3.960900 0.000000 16 1 0 -0.525472 3.960900 -0.873651 17 1 0 -0.525472 3.960900 0.873651 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6040872 0.7247026 0.6056016 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 0.4173511460D+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 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 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 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 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 **** 11 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 42 symmetry adapted cartesian basis functions of A" symmetry. There are 122 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.1570963665 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 4.92D-04 NBF= 122 42 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 122 42 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -492.374489693 A.U. after 18 cycles NFock= 18 Conv=0.80D-08 -V/T= 2.0121 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') Virtual (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.33683 -19.29773 -14.69724 -14.68740 -10.45983 Alpha occ. eigenvalues -- -10.43119 -10.40487 -10.40456 -10.39464 -10.39231 Alpha occ. eigenvalues -- -1.28237 -1.21034 -1.07210 -1.04008 -0.95854 Alpha occ. eigenvalues -- -0.93758 -0.86254 -0.82318 -0.79146 -0.77577 Alpha occ. eigenvalues -- -0.76797 -0.72934 -0.67337 -0.64709 -0.63417 Alpha occ. eigenvalues -- -0.61220 -0.61110 -0.59769 -0.58672 -0.54877 Alpha occ. eigenvalues -- -0.53922 -0.45005 -0.44002 -0.43093 -0.40111 Alpha occ. eigenvalues -- -0.39181 Alpha virt. eigenvalues -- -0.25501 -0.20103 -0.19221 -0.18313 -0.13624 Alpha virt. eigenvalues -- -0.11811 -0.10737 -0.08412 -0.03550 -0.02456 Alpha virt. eigenvalues -- -0.01978 0.01170 0.02560 0.02821 0.08958 Alpha virt. eigenvalues -- 0.10497 0.11954 0.13978 0.17908 0.30165 Alpha virt. eigenvalues -- 0.31974 0.32833 0.33267 0.35072 0.36006 Alpha virt. eigenvalues -- 0.38530 0.39293 0.40530 0.41527 0.42009 Alpha virt. eigenvalues -- 0.44671 0.46525 0.47357 0.49813 0.53985 Alpha virt. eigenvalues -- 0.55323 0.56626 0.57539 0.58162 0.59076 Alpha virt. eigenvalues -- 0.61577 0.64315 0.65184 0.65287 0.67320 Alpha virt. eigenvalues -- 0.70292 0.70486 0.73295 0.77591 0.79209 Alpha virt. eigenvalues -- 0.80435 0.82151 0.84170 0.87267 0.87812 Alpha virt. eigenvalues -- 0.91903 0.93943 0.94941 0.97631 1.01539 Alpha virt. eigenvalues -- 1.04680 1.05388 1.11451 1.15503 1.17121 Alpha virt. eigenvalues -- 1.24093 1.24754 1.24948 1.25921 1.28921 Alpha virt. eigenvalues -- 1.30509 1.31380 1.37860 1.43483 1.50573 Alpha virt. eigenvalues -- 1.55243 1.55835 1.57954 1.60360 1.61515 Alpha virt. eigenvalues -- 1.63591 1.65375 1.70529 1.72137 1.75021 Alpha virt. eigenvalues -- 1.75627 1.77113 1.79471 1.80965 1.82790 Alpha virt. eigenvalues -- 1.88622 1.90502 1.94367 1.95562 1.98876 Alpha virt. eigenvalues -- 1.99060 2.05953 2.07663 2.07946 2.11738 Alpha virt. eigenvalues -- 2.11953 2.18100 2.23364 2.24713 2.36023 Alpha virt. eigenvalues -- 2.38040 2.40612 2.43249 2.43961 2.52343 Alpha virt. eigenvalues -- 2.58374 2.60564 2.61747 2.72399 2.76499 Alpha virt. eigenvalues -- 2.79832 2.94816 3.13304 3.42621 3.53364 Alpha virt. eigenvalues -- 3.65464 3.73661 3.86247 3.91020 3.93929 Alpha virt. eigenvalues -- 4.12601 4.17451 4.48019 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.33683 -19.29773 -14.69724 -14.68740 -10.45983 1 1 N 1S 0.00000 -0.00000 0.99269 0.00000 -0.00004 2 2S 0.00001 -0.00001 0.03469 -0.00000 0.00023 3 2PX -0.00000 0.00000 -0.00000 -0.00000 -0.00006 4 2PY -0.00001 -0.00001 0.00012 -0.00000 0.00021 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00001 0.00007 0.00357 0.00010 0.00001 7 3PX -0.00004 0.00005 -0.00002 -0.00001 0.00038 8 3PY 0.00000 -0.00001 0.00044 -0.00003 0.00003 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00000 -0.00825 -0.00000 0.00007 11 4YY 0.00001 -0.00000 -0.00843 0.00000 -0.00071 12 4ZZ 0.00001 0.00000 -0.00826 0.00000 0.00015 13 4XY 0.00001 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0.00001 -0.00000 -0.00000 -0.00000 157 14 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 158 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 159 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 141 142 143 144 145 141 2S 0.56373 142 2PX 0.00000 0.52781 143 2PY 0.00000 0.00000 0.73460 144 2PZ 0.00000 0.00000 0.00000 0.64292 145 3S 0.49550 0.00000 0.00000 0.00000 0.80807 146 3PX 0.00000 0.15907 0.00000 0.00000 0.00000 147 3PY 0.00000 0.00000 0.24291 0.00000 0.00000 148 3PZ 0.00000 0.00000 0.00000 0.22348 0.00000 149 4XX -0.00140 0.00000 0.00000 0.00000 -0.00957 150 4YY -0.00507 0.00000 0.00000 0.00000 -0.00969 151 4ZZ -0.00451 0.00000 0.00000 0.00000 -0.00616 152 4XY -0.00000 0.00000 0.00000 0.00000 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 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 157 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 159 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 162 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 164 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 146 147 148 149 150 146 3PX 0.19668 147 3PY 0.00000 0.32333 148 3PZ 0.00000 0.00000 0.30989 149 4XX 0.00000 0.00000 0.00000 0.00280 150 4YY 0.00000 0.00000 0.00000 0.00009 0.00102 151 4ZZ 0.00000 0.00000 0.00000 0.00005 0.00004 152 4XY 0.00000 0.00000 0.00000 -0.00000 -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 -0.00000 0.00000 -0.00000 0.00000 0.00000 156 2S 0.00006 0.00002 0.00000 0.00000 0.00000 157 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S -0.00000 0.00000 0.00000 -0.00000 0.00000 161 16 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 162 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 163 17 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 164 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 151 152 153 154 155 151 4ZZ 0.00026 152 4XY 0.00000 0.00131 153 4XZ 0.00000 -0.00000 0.00079 154 4YZ -0.00000 0.00000 -0.00000 0.00044 155 13 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.20889 156 2S 0.00000 0.00000 0.00000 0.00000 0.07997 157 14 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00001 158 2S -0.00000 0.00000 0.00000 0.00000 -0.00068 159 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 162 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 164 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 156 157 158 159 160 156 2S 0.09213 157 14 H 1S -0.00054 0.21217 158 2S -0.00230 0.09417 0.11206 159 15 H 1S 0.00000 0.00000 -0.00000 0.18424 160 2S 0.00000 0.00000 -0.00006 0.04013 0.02974 161 16 H 1S -0.00000 0.00000 0.00010 -0.00059 -0.00339 162 2S -0.00000 0.00014 0.00104 -0.00344 -0.00328 163 17 H 1S -0.00000 0.00000 0.00010 -0.00059 -0.00339 164 2S -0.00000 0.00014 0.00104 -0.00344 -0.00328 161 162 163 164 161 16 H 1S 0.18548 162 2S 0.04233 0.03152 163 17 H 1S -0.00065 -0.00407 0.18548 164 2S -0.00407 -0.00545 0.04233 0.03152 Gross orbital populations: 1 1 1 N 1S 1.99163 2 2S 0.77922 3 2PX 0.84586 4 2PY 0.83813 5 2PZ 0.84446 6 3S 0.90873 7 3PX 0.53360 8 3PY 0.49194 9 3PZ 0.52289 10 4XX 0.01149 11 4YY -0.00017 12 4ZZ 0.01096 13 4XY 0.00682 14 4XZ 0.00597 15 4YZ 0.00901 16 2 C 1S 1.99179 17 2S 0.71280 18 2PX 0.79484 19 2PY 0.56378 20 2PZ 0.65623 21 3S 0.43791 22 3PX 0.15056 23 3PY 0.03427 24 3PZ 0.44807 25 4XX 0.00567 26 4YY 0.00989 27 4ZZ -0.02408 28 4XY 0.01181 29 4XZ 0.00739 30 4YZ 0.00400 31 3 C 1S 1.99187 32 2S 0.70989 33 2PX 0.73986 34 2PY 0.74404 35 2PZ 0.57130 36 3S 0.53221 37 3PX 0.19341 38 3PY 0.23375 39 3PZ 0.42049 40 4XX 0.00861 41 4YY 0.00418 42 4ZZ -0.02492 43 4XY 0.01376 44 4XZ 0.00324 45 4YZ 0.00464 46 4 C 1S 1.99191 47 2S 0.71743 48 2PX 0.76704 49 2PY 0.74199 50 2PZ 0.53616 51 3S 0.54169 52 3PX 0.25268 53 3PY 0.19734 54 3PZ 0.37959 55 4XX 0.01018 56 4YY 0.00386 57 4ZZ -0.02462 58 4XY 0.01271 59 4XZ 0.00315 60 4YZ 0.00463 61 5 C 1S 1.99183 62 2S 0.72578 63 2PX 0.78554 64 2PY 0.62050 65 2PZ 0.60189 66 3S 0.45122 67 3PX 0.07132 68 3PY 0.02887 69 3PZ 0.39743 70 4XX 0.00475 71 4YY 0.01117 72 4ZZ -0.02357 73 4XY 0.01261 74 4XZ 0.00566 75 4YZ 0.00505 76 6 C 1S 1.99191 77 2S 0.71905 78 2PX 0.77006 79 2PY 0.74340 80 2PZ 0.53014 81 3S 0.54477 82 3PX 0.25797 83 3PY 0.19160 84 3PZ 0.37105 85 4XX 0.01038 86 4YY 0.00374 87 4ZZ -0.02454 88 4XY 0.01246 89 4XZ 0.00316 90 4YZ 0.00459 91 7 C 1S 1.99187 92 2S 0.71194 93 2PX 0.73698 94 2PY 0.74682 95 2PZ 0.56841 96 3S 0.52247 97 3PX 0.19770 98 3PY 0.24199 99 3PZ 0.42146 100 4XX 0.00860 101 4YY 0.00421 102 4ZZ -0.02493 103 4XY 0.01392 104 4XZ 0.00323 105 4YZ 0.00465 106 8 H 1S 0.52374 107 2S 0.28294 108 9 H 1S 0.51189 109 2S 0.24457 110 10 N 1S 1.99215 111 2S 0.83539 112 2PX 0.77062 113 2PY 0.78476 114 2PZ 0.71954 115 3S 0.73071 116 3PX 0.15489 117 3PY 0.26731 118 3PZ 0.44619 119 4XX 0.02316 120 4YY 0.02050 121 4ZZ -0.02364 122 4XY 0.02936 123 4XZ 0.02166 124 4YZ 0.00575 125 11 O 1S 1.99291 126 2S 0.94832 127 2PX 0.87097 128 2PY 1.06904 129 2PZ 0.83759 130 3S 1.04476 131 3PX 0.40316 132 3PY 0.57055 133 3PZ 0.51053 134 4XX 0.00838 135 4YY -0.00739 136 4ZZ -0.00829 137 4XY 0.01173 138 4XZ 0.00823 139 4YZ 0.00343 140 12 O 1S 1.99330 141 2S 0.96863 142 2PX 0.76216 143 2PY 1.01600 144 2PZ 0.89008 145 3S 1.05124 146 3PX 0.43103 147 3PY 0.61123 148 3PZ 0.58656 149 4XX 0.00943 150 4YY -0.00861 151 4ZZ -0.01077 152 4XY 0.00817 153 4XZ 0.00337 154 4YZ 0.00149 155 13 H 1S 0.51439 156 2S 0.24954 157 14 H 1S 0.52240 158 2S 0.28301 159 15 H 1S 0.45750 160 2S 0.09616 161 16 H 1S 0.45779 162 2S 0.09302 163 17 H 1S 0.45779 164 2S 0.09302 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.874531 0.150951 -0.054987 0.002533 0.000229 0.003329 2 C 0.150951 4.838130 0.518510 -0.025859 -0.027672 -0.029497 3 C -0.054987 0.518510 4.930943 0.503196 -0.023447 -0.034025 4 C 0.002533 -0.025859 0.503196 4.961238 0.486657 -0.062278 5 C 0.000229 -0.027672 -0.023447 0.486657 4.810831 0.488035 6 C 0.003329 -0.029497 -0.034025 -0.062278 0.488035 4.977151 7 C -0.040373 0.528435 -0.035908 -0.032823 -0.026576 0.477914 8 H -0.005356 -0.046586 0.003736 0.000295 0.002368 -0.019306 9 H -0.000062 0.003053 0.000226 0.004303 -0.027879 0.344668 10 N 0.000000 0.000073 0.003022 -0.036262 0.148372 -0.032489 11 O 0.000000 -0.000011 0.000639 0.004048 -0.065559 0.004443 12 O -0.000000 -0.000004 -0.000007 0.002238 -0.051612 0.006957 13 H -0.000062 0.002869 -0.028766 0.348610 -0.026318 0.004614 14 H -0.003703 -0.050621 0.362162 -0.020132 0.002602 0.000368 15 H 0.289751 -0.019395 0.002409 -0.000021 -0.000004 -0.000027 16 H 0.291879 -0.018712 -0.000690 -0.000007 0.000015 -0.000054 17 H 0.291879 -0.018712 -0.000690 -0.000007 0.000015 -0.000054 7 8 9 10 11 12 1 N -0.040373 -0.005356 -0.000062 0.000000 0.000000 -0.000000 2 C 0.528435 -0.046586 0.003053 0.000073 -0.000011 -0.000004 3 C -0.035908 0.003736 0.000226 0.003022 0.000639 -0.000007 4 C -0.032823 0.000295 0.004303 -0.036262 0.004048 0.002238 5 C -0.026576 0.002368 -0.027879 0.148372 -0.065559 -0.051612 6 C 0.477914 -0.019306 0.344668 -0.032489 0.004443 0.006957 7 C 4.937983 0.356231 -0.026396 0.003745 -0.000024 0.000641 8 H 0.356231 0.512996 -0.003616 -0.000041 0.000000 0.000000 9 H -0.026396 -0.003616 0.452254 -0.005407 0.000153 0.015252 10 N 0.003745 -0.000041 -0.005407 6.242007 0.241509 0.222004 11 O -0.000024 0.000000 0.000153 0.241509 8.128059 -0.062821 12 O 0.000641 0.000000 0.015252 0.222004 -0.062821 8.180606 13 H 0.000251 0.000008 -0.000093 -0.008147 0.013466 0.000075 14 H 0.003370 -0.000119 0.000008 -0.000046 0.000003 0.000000 15 H 0.002071 0.006115 -0.000006 -0.000000 0.000000 0.000000 16 H 0.000392 -0.000025 0.000001 -0.000000 0.000000 -0.000000 17 H 0.000392 -0.000025 0.000001 -0.000000 0.000000 -0.000000 13 14 15 16 17 1 N -0.000062 -0.003703 0.289751 0.291879 0.291879 2 C 0.002869 -0.050621 -0.019395 -0.018712 -0.018712 3 C -0.028766 0.362162 0.002409 -0.000690 -0.000690 4 C 0.348610 -0.020132 -0.000021 -0.000007 -0.000007 5 C -0.026318 0.002602 -0.000004 0.000015 0.000015 6 C 0.004614 0.000368 -0.000027 -0.000054 -0.000054 7 C 0.000251 0.003370 0.002071 0.000392 0.000392 8 H 0.000008 -0.000119 0.006115 -0.000025 -0.000025 9 H -0.000093 0.000008 -0.000006 0.000001 0.000001 10 N -0.008147 -0.000046 -0.000000 -0.000000 -0.000000 11 O 0.013466 0.000003 0.000000 0.000000 0.000000 12 O 0.000075 0.000000 0.000000 -0.000000 -0.000000 13 H 0.460958 -0.003533 0.000002 -0.000001 -0.000001 14 H -0.003533 0.512554 -0.000065 0.001283 0.001283 15 H 0.000002 -0.000065 0.294244 -0.010706 -0.010706 16 H -0.000001 0.001283 -0.010706 0.301664 -0.014235 17 H -0.000001 0.001283 -0.010706 -0.014235 0.301664 Mulliken charges: 1 1 N -0.800539 2 C 0.195046 3 C -0.146322 4 C -0.135729 5 C 0.309944 6 C -0.129746 7 C -0.149325 8 H 0.193323 9 H 0.243539 10 N 0.221659 11 O -0.263907 12 O -0.313328 13 H 0.236070 14 H 0.194586 15 H 0.446339 16 H 0.449195 17 H 0.449195 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.544189 2 C 0.195046 3 C 0.048263 4 C 0.100340 5 C 0.309944 6 C 0.113793 7 C 0.043999 10 N 0.221659 11 O -0.263907 12 O -0.313328 Electronic spatial extent (au): = 1711.1860 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7664 Y= 17.6091 Z= 0.0000 Tot= 17.6258 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.2924 YY= -6.2370 ZZ= -54.6968 XY= 1.5211 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8837 YY= 29.1717 ZZ= -19.2881 XY= 1.5211 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0647 YYY= 265.2760 ZZZ= 0.0000 XYY= -6.9948 XXY= 20.2517 XXZ= 0.0000 XZZ= -1.9385 YZZ= 4.0518 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -340.5880 YYYY= -808.6401 ZZZZ= -53.6890 XXXY= 19.4811 XXXZ= -0.0000 YYYX= 22.4330 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -292.4442 XXZZ= -79.0845 YYZZ= -233.3170 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -1.6141 N-N= 4.851570963665D+02 E-N=-2.104866525147D+03 KE= 4.864789044982D+02 Symmetry A' KE= 4.684878085355D+02 Symmetry A" KE= 1.799109596272D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.336834 29.033597 2 O -19.297733 29.039897 3 O -14.697244 21.959094 4 O -14.687404 21.970440 5 O -10.459830 15.885122 6 O -10.431190 15.884990 7 O -10.404873 15.882579 8 O -10.404561 15.882511 9 O -10.394642 15.883045 10 O -10.392305 15.882943 11 O -1.282368 2.500830 12 O -1.210337 1.844288 13 O -1.072104 2.636793 14 O -1.040080 1.608202 15 O -0.958535 1.834345 16 O -0.937577 1.584098 17 O -0.862544 2.034528 18 O -0.823182 1.380274 19 O -0.791461 1.366190 20 O -0.775772 1.925477 21 O -0.767967 1.531891 22 O -0.729341 1.286637 23 O -0.673366 2.207991 24 O -0.647088 1.618032 25 O -0.634166 1.354756 26 O -0.612204 1.308294 27 O -0.611104 1.650037 28 O -0.597692 2.195866 29 O -0.586725 1.697537 30 O -0.548766 1.120984 31 O -0.539223 1.450668 32 O -0.450046 1.348807 33 O -0.440020 1.138194 34 O -0.430930 2.458792 35 O -0.401114 2.371337 36 O -0.391809 2.480389 37 V -0.255012 2.122984 38 V -0.201035 1.376739 39 V -0.192206 1.235980 40 V -0.183134 1.914576 41 V -0.136238 1.204961 42 V -0.118108 1.320672 43 V -0.107374 1.951248 44 V -0.084120 2.911188 45 V -0.035496 1.854941 46 V -0.024555 1.279342 47 V -0.019780 1.913838 48 V 0.011703 1.731876 49 V 0.025601 2.191827 50 V 0.028208 1.530959 51 V 0.089579 2.182828 52 V 0.104971 1.892904 53 V 0.119540 1.743213 54 V 0.139782 2.048368 55 V 0.179080 2.484505 56 V 0.301654 2.184444 57 V 0.319745 2.528811 58 V 0.328328 1.993524 59 V 0.332671 2.261136 60 V 0.350718 1.774161 61 V 0.360058 2.279362 62 V 0.385302 2.011941 63 V 0.392928 2.027506 64 V 0.405301 2.331939 65 V 0.415265 2.071164 66 V 0.420085 2.340043 67 V 0.446710 2.290305 68 V 0.465250 2.190761 69 V 0.473573 2.232328 70 V 0.498133 2.491347 71 V 0.539847 2.010294 72 V 0.553234 2.401324 73 V 0.566255 2.880398 74 V 0.575386 2.315645 75 V 0.581622 2.184593 76 V 0.590759 2.937138 77 V 0.615769 2.625845 78 V 0.643153 2.548632 79 V 0.651839 2.692459 80 V 0.652866 2.582287 81 V 0.673198 2.524175 82 V 0.702921 2.554507 83 V 0.704864 2.509606 84 V 0.732954 2.460584 85 V 0.775911 2.565108 86 V 0.792086 2.608068 87 V 0.804345 2.500240 88 V 0.821506 3.461311 89 V 0.841698 2.693414 90 V 0.872668 2.343007 91 V 0.878121 3.181785 92 V 0.919029 2.553348 93 V 0.939429 2.577658 94 V 0.949415 2.449225 95 V 0.976310 2.308749 96 V 1.015392 3.024684 97 V 1.046798 2.390648 98 V 1.053882 2.558497 99 V 1.114507 2.515202 100 V 1.155030 2.474506 101 V 1.171211 2.840027 102 V 1.240934 2.695200 103 V 1.247538 2.597170 104 V 1.249476 2.601475 105 V 1.259208 2.599187 106 V 1.289210 2.633257 107 V 1.305091 2.634303 108 V 1.313801 2.676540 109 V 1.378603 2.882635 110 V 1.434833 2.968066 111 V 1.505730 3.258989 112 V 1.552426 3.190650 113 V 1.558346 3.096270 114 V 1.579536 2.845114 115 V 1.603602 3.097608 116 V 1.615148 3.145359 117 V 1.635913 3.003654 118 V 1.653750 3.245352 119 V 1.705294 2.838523 120 V 1.721375 3.136640 121 V 1.750209 2.999114 122 V 1.756269 3.244170 123 V 1.771132 3.331380 124 V 1.794705 3.412896 125 V 1.809647 3.524412 126 V 1.827895 3.329936 127 V 1.886219 3.498860 128 V 1.905021 3.377143 129 V 1.943670 3.416699 130 V 1.955621 3.537034 131 V 1.988755 3.382145 132 V 1.990596 3.550161 133 V 2.059526 3.726713 134 V 2.076632 3.537242 135 V 2.079463 3.526552 136 V 2.117376 3.783269 137 V 2.119525 3.620117 138 V 2.180996 3.993235 139 V 2.233643 3.965783 140 V 2.247131 3.647758 141 V 2.360235 3.785796 142 V 2.380399 4.257171 143 V 2.406123 4.126981 144 V 2.432488 4.082832 145 V 2.439612 3.876890 146 V 2.523427 4.424434 147 V 2.583741 4.444071 148 V 2.605637 4.595565 149 V 2.617474 4.373213 150 V 2.723991 4.548683 151 V 2.764993 4.945931 152 V 2.798319 4.843754 153 V 2.948162 4.866969 154 V 3.133042 5.169618 155 V 3.426210 9.497710 156 V 3.533645 10.060362 157 V 3.654643 10.042069 158 V 3.736614 9.939949 159 V 3.862469 10.140358 160 V 3.910200 10.142230 161 V 3.939285 10.090503 162 V 4.126015 10.139931 163 V 4.174515 10.083548 164 V 4.480191 10.397204 Total kinetic energy from orbitals= 4.864789044982D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C6H7O2N2(+1) Storage needed: 81736 in NPA, 108380 in NBO ( 104855985 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99961 -14.55031 2 N 1 S Val( 2S) 1.41683 -0.93635 3 N 1 S Ryd( 3S) 0.00007 1.37045 4 N 1 S Ryd( 4S) 0.00001 3.36914 5 N 1 px Val( 2p) 1.50602 -0.56346 6 N 1 px Ryd( 3p) 0.00159 0.63437 7 N 1 py Val( 2p) 1.39487 -0.54013 8 N 1 py Ryd( 3p) 0.00118 0.48231 9 N 1 pz Val( 2p) 1.50244 -0.56173 10 N 1 pz Ryd( 3p) 0.00006 0.56122 11 N 1 dxy Ryd( 3d) 0.00066 1.74785 12 N 1 dxz Ryd( 3d) 0.00067 1.75922 13 N 1 dyz Ryd( 3d) 0.00105 1.57703 14 N 1 dx2y2 Ryd( 3d) 0.00063 1.97970 15 N 1 dz2 Ryd( 3d) 0.00063 1.86983 16 C 2 S Cor( 1S) 1.99886 -10.32974 17 C 2 S Val( 2S) 0.88232 -0.40173 18 C 2 S Ryd( 3S) 0.00082 0.78831 19 C 2 S Ryd( 4S) 0.00005 3.95327 20 C 2 px Val( 2p) 1.11057 -0.28303 21 C 2 px Ryd( 3p) 0.00443 0.64031 22 C 2 py Val( 2p) 0.77568 -0.26781 23 C 2 py Ryd( 3p) 0.00377 0.86179 24 C 2 pz Val( 2p) 1.11422 -0.34060 25 C 2 pz Ryd( 3p) 0.00243 0.44866 26 C 2 dxy Ryd( 3d) 0.00066 2.18345 27 C 2 dxz Ryd( 3d) 0.00080 1.68185 28 C 2 dyz Ryd( 3d) 0.00034 1.66988 29 C 2 dx2y2 Ryd( 3d) 0.00139 2.13741 30 C 2 dz2 Ryd( 3d) 0.00046 2.05098 31 C 3 S Cor( 1S) 1.99905 -10.26391 32 C 3 S Val( 2S) 0.97710 -0.38997 33 C 3 S Ryd( 3S) 0.00071 0.94330 34 C 3 S Ryd( 4S) 0.00003 3.89504 35 C 3 px Val( 2p) 1.15342 -0.25774 36 C 3 px Ryd( 3p) 0.00418 0.82681 37 C 3 py Val( 2p) 1.10031 -0.25278 38 C 3 py Ryd( 3p) 0.00448 0.62204 39 C 3 pz Val( 2p) 0.99677 -0.30522 40 C 3 pz Ryd( 3p) 0.00066 0.43880 41 C 3 dxy Ryd( 3d) 0.00089 2.14431 42 C 3 dxz Ryd( 3d) 0.00038 1.63523 43 C 3 dyz Ryd( 3d) 0.00046 1.68639 44 C 3 dx2y2 Ryd( 3d) 0.00054 2.18223 45 C 3 dz2 Ryd( 3d) 0.00048 2.08970 46 C 4 S Cor( 1S) 1.99905 -10.25376 47 C 4 S Val( 2S) 0.98603 -0.37829 48 C 4 S Ryd( 3S) 0.00076 0.96514 49 C 4 S Ryd( 4S) 0.00003 3.92070 50 C 4 px Val( 2p) 1.18414 -0.24551 51 C 4 px Ryd( 3p) 0.00519 0.83199 52 C 4 py Val( 2p) 1.07373 -0.23166 53 C 4 py Ryd( 3p) 0.00485 0.67502 54 C 4 pz Val( 2p) 0.92261 -0.28738 55 C 4 pz Ryd( 3p) 0.00045 0.45508 56 C 4 dxy Ryd( 3d) 0.00081 2.17942 57 C 4 dxz Ryd( 3d) 0.00042 1.64713 58 C 4 dyz Ryd( 3d) 0.00046 1.69961 59 C 4 dx2y2 Ryd( 3d) 0.00061 2.20748 60 C 4 dz2 Ryd( 3d) 0.00046 2.10625 61 C 5 S Cor( 1S) 1.99876 -10.30181 62 C 5 S Val( 2S) 0.90481 -0.37053 63 C 5 S Ryd( 3S) 0.00089 0.81271 64 C 5 S Ryd( 4S) 0.00005 3.99000 65 C 5 px Val( 2p) 1.08643 -0.24266 66 C 5 px Ryd( 3p) 0.00693 0.88011 67 C 5 py Val( 2p) 0.86101 -0.23931 68 C 5 py Ryd( 3p) 0.00564 0.81114 69 C 5 pz Val( 2p) 1.01543 -0.30083 70 C 5 pz Ryd( 3p) 0.00046 0.50148 71 C 5 dxy Ryd( 3d) 0.00073 2.27703 72 C 5 dxz Ryd( 3d) 0.00058 1.71364 73 C 5 dyz Ryd( 3d) 0.00055 1.69168 74 C 5 dx2y2 Ryd( 3d) 0.00146 2.18852 75 C 5 dz2 Ryd( 3d) 0.00049 2.12591 76 C 6 S Cor( 1S) 1.99905 -10.25125 77 C 6 S Val( 2S) 0.98796 -0.37665 78 C 6 S Ryd( 3S) 0.00079 0.96486 79 C 6 S Ryd( 4S) 0.00003 3.92185 80 C 6 px Val( 2p) 1.18720 -0.24322 81 C 6 px Ryd( 3p) 0.00539 0.83697 82 C 6 py Val( 2p) 1.07082 -0.22739 83 C 6 py Ryd( 3p) 0.00496 0.67877 84 C 6 pz Val( 2p) 0.90939 -0.28402 85 C 6 pz Ryd( 3p) 0.00037 0.45724 86 C 6 dxy Ryd( 3d) 0.00079 2.17901 87 C 6 dxz Ryd( 3d) 0.00043 1.64893 88 C 6 dyz Ryd( 3d) 0.00046 1.70157 89 C 6 dx2y2 Ryd( 3d) 0.00063 2.20819 90 C 6 dz2 Ryd( 3d) 0.00046 2.10560 91 C 7 S Cor( 1S) 1.99905 -10.26416 92 C 7 S Val( 2S) 0.97826 -0.39035 93 C 7 S Ryd( 3S) 0.00067 0.94450 94 C 7 S Ryd( 4S) 0.00004 3.89326 95 C 7 px Val( 2p) 1.14922 -0.25684 96 C 7 px Ryd( 3p) 0.00417 0.82875 97 C 7 py Val( 2p) 1.10294 -0.25342 98 C 7 py Ryd( 3p) 0.00430 0.63083 99 C 7 pz Val( 2p) 0.99453 -0.30466 100 C 7 pz Ryd( 3p) 0.00063 0.43496 101 C 7 dxy Ryd( 3d) 0.00089 2.14966 102 C 7 dxz Ryd( 3d) 0.00038 1.63405 103 C 7 dyz Ryd( 3d) 0.00047 1.68653 104 C 7 dx2y2 Ryd( 3d) 0.00054 2.17766 105 C 7 dz2 Ryd( 3d) 0.00048 2.08944 106 H 8 S Val( 1S) 0.73348 -0.09068 107 H 8 S Ryd( 2S) 0.00068 0.39703 108 H 9 S Val( 1S) 0.69168 -0.03424 109 H 9 S Ryd( 2S) 0.00162 0.44395 110 N 10 S Cor( 1S) 1.99950 -14.56822 111 N 10 S Val( 2S) 1.22400 -0.73187 112 N 10 S Ryd( 3S) 0.00332 1.19769 113 N 10 S Ryd( 4S) 0.00017 3.56067 114 N 10 px Val( 2p) 1.01157 -0.38794 115 N 10 px Ryd( 3p) 0.01302 0.99375 116 N 10 py Val( 2p) 1.14901 -0.40193 117 N 10 py Ryd( 3p) 0.00920 0.80803 118 N 10 pz Val( 2p) 1.18569 -0.42972 119 N 10 pz Ryd( 3p) 0.00134 0.61692 120 N 10 dxy Ryd( 3d) 0.00300 2.26351 121 N 10 dxz Ryd( 3d) 0.00398 1.77327 122 N 10 dyz Ryd( 3d) 0.00070 1.69743 123 N 10 dx2y2 Ryd( 3d) 0.00430 2.21704 124 N 10 dz2 Ryd( 3d) 0.00055 2.13336 125 O 11 S Cor( 1S) 1.99984 -19.12718 126 O 11 S Val( 2S) 1.76443 -1.05092 127 O 11 S Ryd( 3S) 0.00246 1.29797 128 O 11 S Ryd( 4S) 0.00008 3.15322 129 O 11 px Val( 2p) 1.40694 -0.40408 130 O 11 px Ryd( 3p) 0.00113 0.93997 131 O 11 py Val( 2p) 1.71582 -0.41812 132 O 11 py Ryd( 3p) 0.00200 0.94249 133 O 11 pz Val( 2p) 1.35279 -0.40532 134 O 11 pz Ryd( 3p) 0.00157 0.83028 135 O 11 dxy Ryd( 3d) 0.00143 2.40888 136 O 11 dxz Ryd( 3d) 0.00200 1.86695 137 O 11 dyz Ryd( 3d) 0.00108 1.73007 138 O 11 dx2y2 Ryd( 3d) 0.00201 2.20852 139 O 11 dz2 Ryd( 3d) 0.00039 1.94547 140 O 12 S Cor( 1S) 1.99994 -19.13775 141 O 12 S Val( 2S) 1.88830 -1.04804 142 O 12 S Ryd( 3S) 0.00250 1.23604 143 O 12 S Ryd( 4S) 0.00004 3.28101 144 O 12 px Val( 2p) 1.27672 -0.34590 145 O 12 px Ryd( 3p) 0.00076 0.92678 146 O 12 py Val( 2p) 1.69417 -0.37062 147 O 12 py Ryd( 3p) 0.00084 0.94936 148 O 12 pz Val( 2p) 1.48478 -0.36739 149 O 12 pz Ryd( 3p) 0.00066 0.85781 150 O 12 dxy Ryd( 3d) 0.00123 2.29419 151 O 12 dxz Ryd( 3d) 0.00086 1.81679 152 O 12 dyz Ryd( 3d) 0.00050 1.74751 153 O 12 dx2y2 Ryd( 3d) 0.00098 2.11661 154 O 12 dz2 Ryd( 3d) 0.00037 1.91167 155 H 13 S Val( 1S) 0.69861 -0.04338 156 H 13 S Ryd( 2S) 0.00138 0.43460 157 H 14 S Val( 1S) 0.73031 -0.08854 158 H 14 S Ryd( 2S) 0.00071 0.38492 159 H 15 S Val( 1S) 0.49912 -0.14946 160 H 15 S Ryd( 2S) 0.00098 0.37764 161 H 16 S Val( 1S) 0.49601 -0.14578 162 H 16 S Ryd( 2S) 0.00087 0.36421 163 H 17 S Val( 1S) 0.49601 -0.14578 164 H 17 S Ryd( 2S) 0.00087 0.36421 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.82632 1.99961 5.82016 0.00655 7.82632 C 2 0.10320 1.99886 3.88279 0.01515 5.89680 C 3 -0.23944 1.99905 4.22759 0.01280 6.23944 C 4 -0.17961 1.99905 4.16651 0.01405 6.17961 C 5 0.11578 1.99876 3.86768 0.01778 5.88422 C 6 -0.16872 1.99905 4.15536 0.01430 6.16872 C 7 -0.23656 1.99905 4.22495 0.01256 6.23656 H 8 0.26584 0.00000 0.73348 0.00068 0.73416 H 9 0.30670 0.00000 0.69168 0.00162 0.69330 N 10 0.39064 1.99950 4.57027 0.03960 6.60936 O 11 -0.25398 1.99984 6.23998 0.01416 8.25398 O 12 -0.35266 1.99994 6.34398 0.00873 8.35266 H 13 0.30001 0.00000 0.69861 0.00138 0.69999 H 14 0.26899 0.00000 0.73031 0.00071 0.73101 H 15 0.49990 0.00000 0.49912 0.00098 0.50010 H 16 0.50312 0.00000 0.49601 0.00087 0.49688 H 17 0.50312 0.00000 0.49601 0.00087 0.49688 ======================================================================= * Total * 1.00000 19.99272 51.84450 0.16278 72.00000 Natural Population -------------------------------------------------------- Core 19.99272 ( 99.9636% of 20) Valence 51.84450 ( 99.7010% of 52) Natural Minimal Basis 71.83722 ( 99.7739% of 72) Natural Rydberg Basis 0.16278 ( 0.2261% of 72) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.42)2p( 4.40) C 2 [core]2S( 0.88)2p( 3.00)3p( 0.01) C 3 [core]2S( 0.98)2p( 3.25)3p( 0.01) C 4 [core]2S( 0.99)2p( 3.18)3p( 0.01) C 5 [core]2S( 0.90)2p( 2.96)3p( 0.01) C 6 [core]2S( 0.99)2p( 3.17)3p( 0.01) C 7 [core]2S( 0.98)2p( 3.25)3p( 0.01) H 8 1S( 0.73) H 9 1S( 0.69) N 10 [core]2S( 1.22)2p( 3.35)3p( 0.02)3d( 0.01) O 11 [core]2S( 1.76)2p( 4.48)3d( 0.01) O 12 [core]2S( 1.89)2p( 4.46) H 13 1S( 0.70) H 14 1S( 0.73) H 15 1S( 0.50) H 16 1S( 0.50) H 17 1S( 0.50) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 67.62149 4.37851 10 19 0 7 6 5 0.44 2(2) 1.90 67.03431 4.96569 10 18 0 8 5 5 1.33 3(3) 1.90 67.48156 4.51844 10 19 0 7 6 5 0.44 4(4) 1.90 67.03431 4.96569 10 18 0 8 5 5 1.33 5(5) 1.90 67.48156 4.51844 10 19 0 7 6 5 0.44 6(6) 1.90 67.03431 4.96569 10 18 0 8 5 5 1.33 7(7) 1.90 67.48156 4.51844 10 19 0 7 6 5 0.44 8(8) 1.90 67.03431 4.96569 10 18 0 8 5 5 1.33 9(9) 1.90 67.48156 4.51844 10 19 0 7 6 5 0.44 10(1) 1.80 68.09157 3.90843 10 18 0 8 4 4 0.44 11(2) 1.80 67.80107 4.19893 10 18 0 8 4 4 0.60 12(3) 1.80 68.09157 3.90843 10 18 0 8 4 4 0.44 13(1) 1.70 68.68664 3.31336 10 19 0 7 3 4 0.44 14(2) 1.70 68.39614 3.60386 10 19 0 7 3 4 0.60 15(3) 1.70 68.68664 3.31336 10 19 0 7 3 4 0.44 16(1) 1.60 69.90972 2.09028 10 21 0 5 1 4 0.44 17(2) 1.60 69.61922 2.38078 10 21 0 5 1 4 0.60 18(3) 1.60 69.90972 2.09028 10 21 0 5 1 4 0.44 19(1) 1.50 68.83186 3.16814 10 19 0 7 1 7 0.73 20(2) 1.50 68.60173 3.39827 10 19 0 7 1 7 0.74 21(3) 1.50 68.83186 3.16814 10 19 0 7 1 7 0.73 22(1) 1.60 69.90972 2.09028 10 21 0 5 1 4 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 19.99273 ( 99.964% of 20) Valence Lewis 49.91699 ( 95.994% of 52) ================== ============================ Total Lewis 69.90972 ( 97.097% of 72) ----------------------------------------------------- Valence non-Lewis 1.97670 ( 2.745% of 72) Rydberg non-Lewis 0.11358 ( 0.158% of 72) ================== ============================ Total non-Lewis 2.09028 ( 2.903% of 72) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99495) BD ( 1) N 1 - C 2 ( 65.51%) 0.8094* N 1 s( 30.10%)p 2.32( 69.87%)d 0.00( 0.03%) -0.0001 -0.5486 -0.0028 -0.0014 0.0014 -0.0011 0.8359 -0.0088 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0143 0.0080 ( 34.49%) 0.5873* C 2 s( 23.47%)p 3.25( 76.39%)d 0.01( 0.14%) 0.0001 -0.4840 0.0216 0.0022 0.0000 -0.0014 -0.8736 -0.0261 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0330 0.0188 2. (1.99399) BD ( 1) N 1 - H 15 ( 75.19%) 0.8671* N 1 s( 23.51%)p 3.25( 76.44%)d 0.00( 0.05%) -0.0001 0.4849 -0.0004 -0.0005 0.8147 -0.0080 0.3169 0.0152 -0.0000 -0.0000 0.0128 0.0000 -0.0000 0.0143 -0.0110 ( 24.81%) 0.4981* H 15 s(100.00%) 1.0000 0.0035 3. (1.99078) BD ( 1) N 1 - H 16 ( 75.39%) 0.8683* N 1 s( 23.16%)p 3.31( 76.79%)d 0.00( 0.05%) -0.0001 0.4813 -0.0014 -0.0004 -0.4096 0.0035 0.3166 0.0141 -0.7069 -0.0007 -0.0064 0.0147 -0.0111 0.0023 0.0107 ( 24.61%) 0.4961* H 16 s(100.00%) 1.0000 0.0040 4. (1.99078) BD ( 1) N 1 - H 17 ( 75.39%) 0.8683* N 1 s( 23.16%)p 3.31( 76.79%)d 0.00( 0.05%) -0.0001 0.4813 -0.0014 -0.0004 -0.4096 0.0035 0.3166 0.0141 0.7069 0.0007 -0.0064 -0.0147 0.0111 0.0023 0.0107 ( 24.61%) 0.4961* H 17 s(100.00%) 1.0000 0.0040 5. (1.98078) BD ( 1) C 2 - C 3 ( 51.58%) 0.7182* C 2 s( 38.19%)p 1.62( 61.78%)d 0.00( 0.04%) -0.0001 0.6179 0.0054 0.0007 -0.7074 -0.0053 -0.3423 0.0108 0.0000 0.0000 0.0114 0.0000 0.0000 0.0112 -0.0102 ( 48.42%) 0.6958* C 3 s( 33.43%)p 1.99( 66.52%)d 0.00( 0.05%) 0.0000 0.5781 -0.0110 0.0003 0.6916 -0.0016 0.4314 0.0283 0.0000 0.0000 0.0155 0.0000 0.0000 0.0080 -0.0124 6. (1.98099) BD ( 1) C 2 - C 7 ( 51.61%) 0.7184* C 2 s( 38.28%)p 1.61( 61.69%)d 0.00( 0.03%) -0.0002 0.6187 0.0054 0.0007 0.7066 0.0056 -0.3427 0.0113 0.0000 0.0000 -0.0114 0.0000 0.0000 0.0110 -0.0099 ( 48.39%) 0.6957* C 7 s( 33.42%)p 1.99( 66.54%)d 0.00( 0.05%) -0.0000 0.5780 -0.0110 0.0003 -0.6920 0.0013 0.4310 0.0282 0.0000 0.0000 -0.0155 0.0000 0.0000 0.0081 -0.0123 7. (1.70973) BD ( 2) C 2 - C 7 ( 54.57%) 0.7387* C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0187 0.0000 0.0114 -0.0077 0.0000 0.0000 ( 45.43%) 0.6740* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0031 0.0000 -0.0216 0.0024 0.0000 0.0000 8. (1.97126) BD ( 1) C 3 - C 4 ( 50.77%) 0.7125* C 3 s( 35.81%)p 1.79( 64.15%)d 0.00( 0.04%) -0.0002 0.5983 -0.0075 0.0010 -0.0007 -0.0323 -0.8003 -0.0097 0.0000 0.0000 -0.0040 0.0000 0.0000 -0.0155 -0.0118 ( 49.23%) 0.7016* C 4 s( 34.56%)p 1.89( 65.39%)d 0.00( 0.04%) -0.0001 0.5878 -0.0126 -0.0002 0.0007 -0.0338 0.8079 0.0136 0.0000 0.0000 0.0044 0.0000 0.0000 -0.0165 -0.0117 9. (1.63304) BD ( 2) C 3 - C 4 ( 52.75%) 0.7263* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0093 0.0000 0.0116 -0.0151 0.0000 0.0000 ( 47.25%) 0.6874* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0003 0.0000 0.0132 0.0190 0.0000 0.0000 10. (1.98060) BD ( 1) C 3 - H 14 ( 63.43%) 0.7965* C 3 s( 30.72%)p 2.25( 69.23%)d 0.00( 0.05%) 0.0003 -0.5541 -0.0140 0.0011 0.7208 -0.0026 -0.4150 0.0224 0.0000 0.0000 0.0172 0.0000 0.0000 -0.0081 0.0128 ( 36.57%) 0.6047* H 14 s(100.00%) -1.0000 -0.0014 11. (1.97980) BD ( 1) C 4 - C 5 ( 49.11%) 0.7008* C 4 s( 33.78%)p 1.96( 66.17%)d 0.00( 0.05%) 0.0000 0.5812 -0.0070 0.0016 0.6940 -0.0069 -0.4233 -0.0269 0.0000 0.0000 -0.0153 0.0000 0.0000 0.0098 -0.0127 ( 50.89%) 0.7134* C 5 s( 37.56%)p 1.66( 62.40%)d 0.00( 0.04%) -0.0002 0.6129 0.0006 0.0011 -0.7077 -0.0075 0.3504 -0.0173 0.0000 0.0000 -0.0136 0.0000 0.0000 0.0095 -0.0104 12. (1.97858) BD ( 1) C 4 - H 13 ( 65.04%) 0.8065* C 4 s( 31.62%)p 2.16( 68.33%)d 0.00( 0.05%) 0.0003 -0.5622 -0.0142 0.0010 0.7188 -0.0131 0.4078 -0.0101 0.0000 0.0000 -0.0158 0.0000 0.0000 -0.0087 0.0120 ( 34.96%) 0.5912* H 13 s(100.00%) -1.0000 -0.0030 13. (1.98108) BD ( 1) C 5 - C 6 ( 51.00%) 0.7141* C 5 s( 37.40%)p 1.67( 62.57%)d 0.00( 0.04%) -0.0002 0.6115 0.0003 0.0013 0.7061 0.0079 0.3558 -0.0194 0.0000 0.0000 0.0138 0.0000 0.0000 0.0091 -0.0101 ( 49.00%) 0.7000* C 6 s( 33.80%)p 1.96( 66.15%)d 0.00( 0.05%) 0.0000 0.5813 -0.0074 0.0016 -0.6949 0.0072 -0.4216 -0.0274 0.0000 0.0000 0.0151 0.0000 0.0000 0.0102 -0.0127 14. (1.60269) BD ( 2) C 5 - C 6 ( 54.13%) 0.7357* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0065 0.0000 0.0089 0.0113 0.0000 0.0000 ( 45.87%) 0.6773* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0021 0.0000 -0.0235 0.0025 0.0000 0.0000 15. (1.98774) BD ( 1) C 5 - N 10 ( 38.37%) 0.6194* C 5 s( 24.94%)p 3.00( 74.93%)d 0.01( 0.13%) -0.0001 0.4992 -0.0107 -0.0038 0.0037 0.0051 -0.8656 -0.0072 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0320 -0.0180 ( 61.63%) 0.7851* N 10 s( 38.00%)p 1.63( 61.94%)d 0.00( 0.06%) 0.0001 0.6159 0.0259 -0.0018 0.0128 0.0059 0.7864 -0.0280 0.0000 0.0000 -0.0025 0.0000 0.0000 -0.0229 -0.0081 16. (1.97186) BD ( 1) C 6 - C 7 ( 49.07%) 0.7005* C 6 s( 34.35%)p 1.91( 65.60%)d 0.00( 0.04%) -0.0001 0.5860 -0.0130 -0.0004 -0.0009 0.0341 0.8091 0.0140 0.0000 0.0000 -0.0046 0.0000 0.0000 -0.0168 -0.0117 ( 50.93%) 0.7136* C 7 s( 35.83%)p 1.79( 64.13%)d 0.00( 0.04%) -0.0002 0.5986 -0.0065 0.0013 0.0014 0.0324 -0.8001 -0.0092 0.0000 0.0000 0.0040 0.0000 0.0000 -0.0156 -0.0120 17. (1.97781) BD ( 1) C 6 - H 9 ( 65.39%) 0.8087* C 6 s( 31.82%)p 2.14( 68.14%)d 0.00( 0.05%) -0.0003 0.5639 0.0145 -0.0009 0.7180 -0.0150 -0.4070 0.0082 0.0000 0.0000 -0.0154 0.0000 0.0000 0.0088 -0.0119 ( 34.61%) 0.5883* H 9 s(100.00%) 1.0000 0.0034 18. (1.98009) BD ( 1) C 7 - H 8 ( 63.27%) 0.7954* C 7 s( 30.70%)p 2.26( 69.25%)d 0.00( 0.05%) -0.0003 0.5539 0.0134 -0.0013 0.7204 -0.0020 0.4159 -0.0236 0.0000 0.0000 0.0174 0.0000 0.0000 0.0082 -0.0127 ( 36.73%) 0.6060* H 8 s(100.00%) 1.0000 0.0014 19. (1.99461) BD ( 1) N 10 - O 11 ( 48.25%) 0.6946* N 10 s( 32.53%)p 2.07( 67.34%)d 0.00( 0.13%) -0.0001 -0.5688 0.0423 -0.0013 0.6932 0.0415 0.4339 0.0541 0.0000 0.0000 -0.0272 0.0000 0.0000 -0.0187 0.0157 ( 51.75%) 0.7194* O 11 s( 23.36%)p 3.27( 76.49%)d 0.01( 0.15%) -0.0000 -0.4816 0.0410 -0.0021 -0.7586 0.0175 -0.4348 0.0064 0.0000 0.0000 -0.0304 0.0000 0.0000 -0.0160 0.0176 20. (1.98316) BD ( 2) N 10 - O 11 ( 44.03%) 0.6635* N 10 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0106 0.0000 -0.0482 -0.0142 0.0000 0.0000 ( 55.97%) 0.7481* O 11 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0156 0.0000 0.0415 0.0295 0.0000 0.0000 21. (1.98975) BD ( 1) N 10 - O 12 ( 55.91%) 0.7477* N 10 s( 29.31%)p 2.41( 70.62%)d 0.00( 0.07%) -0.0001 0.5413 0.0070 0.0022 0.7177 0.0092 -0.4365 -0.0203 0.0000 0.0000 -0.0215 0.0000 0.0000 0.0127 -0.0103 ( 44.09%) 0.6640* O 12 s( 9.58%)p 9.42( 90.25%)d 0.02( 0.17%) 0.0000 0.3063 -0.0438 0.0026 -0.8107 -0.0154 0.4950 0.0052 0.0000 0.0000 -0.0326 0.0000 0.0000 0.0160 -0.0196 22. (1.99961) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 23. (1.99886) CR ( 1) C 2 s(100.00%) 1.0000 0.0003 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 24. (1.99905) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 25. (1.99905) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 26. (1.99876) CR ( 1) C 5 s(100.00%) 1.0000 0.0003 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 27. (1.99906) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 28. (1.99906) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 29. (1.99950) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99984) CR ( 1) O 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 31. (1.99994) CR ( 1) O 12 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 32. (1.98127) LP ( 1) O 11 s( 76.66%)p 0.30( 23.33%)d 0.00( 0.00%) -0.0003 0.8755 0.0110 -0.0008 -0.3973 0.0022 -0.2748 0.0037 0.0000 0.0000 -0.0042 0.0000 0.0000 -0.0005 0.0051 33. (1.86418) LP ( 2) O 11 s( 0.13%)p99.99( 99.76%)d 0.76( 0.10%) -0.0001 0.0359 0.0076 -0.0024 -0.5133 -0.0050 0.8567 0.0090 0.0000 0.0000 0.0123 0.0000 0.0000 -0.0296 -0.0027 34. (1.98771) LP ( 1) O 12 s( 90.57%)p 0.10( 9.43%)d 0.00( 0.00%) -0.0001 0.9517 0.0054 -0.0006 0.2684 0.0030 -0.1490 -0.0032 0.0000 0.0000 -0.0023 0.0000 0.0000 0.0015 0.0006 35. (1.94367) LP ( 2) O 12 s( 0.02%)p99.99( 99.94%)d 2.37( 0.04%) 0.0000 0.0120 -0.0041 0.0012 -0.5175 0.0037 -0.8554 0.0044 -0.0000 -0.0000 0.0059 -0.0000 -0.0000 0.0187 0.0014 36. (1.48610) LP ( 3) O 12 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0010 0.0000 -0.0235 0.0181 0.0000 0.0000 37. (0.00179) RY*( 1) N 1 s( 0.01%)p 1.00( 82.98%)d 0.21( 17.02%) 0.0000 -0.0002 0.0063 -0.0050 0.0157 0.9108 0.0012 0.0043 0.0000 0.0000 -0.4110 0.0000 -0.0000 -0.0178 0.0296 38. (0.00076) RY*( 2) N 1 s( 0.00%)p 1.00( 3.93%)d24.46( 96.07%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0177 -0.1974 0.0000 -0.1254 0.9721 0.0000 -0.0000 39. (0.00017) RY*( 3) N 1 s( 20.26%)p 3.80( 76.93%)d 0.14( 2.81%) -0.0000 -0.0228 0.4455 -0.0600 0.0005 0.0069 -0.0068 0.8770 -0.0000 0.0000 0.0404 0.0000 -0.0000 0.0569 0.1525 40. (0.00004) RY*( 4) N 1 s( 0.00%)p 1.00( 70.22%)d 0.42( 29.78%) 41. (0.00003) RY*( 5) N 1 s( 7.69%)p 0.02( 0.15%)d11.98( 92.16%) 42. (0.00002) RY*( 6) N 1 s( 64.57%)p 0.35( 22.57%)d 0.20( 12.86%) 43. (0.00001) RY*( 7) N 1 s( 0.00%)p 1.00( 25.92%)d 2.86( 74.08%) 44. (0.00001) RY*( 8) N 1 s( 0.40%)p42.95( 17.00%)d99.99( 82.60%) 45. (0.00000) RY*( 9) N 1 s( 92.63%)p 0.00( 0.07%)d 0.08( 7.30%) 46. (0.00001) RY*(10) N 1 s( 14.51%)p 0.02( 0.34%)d 5.87( 85.15%) 47. (0.00462) RY*( 1) C 2 s( 0.19%)p99.99( 94.54%)d27.68( 5.27%) -0.0000 0.0005 0.0436 0.0017 0.0038 -0.9718 0.0021 0.0311 -0.0000 -0.0000 -0.2290 -0.0000 -0.0000 0.0097 0.0118 48. (0.00355) RY*( 2) C 2 s( 8.56%)p 9.15( 78.31%)d 1.54( 13.14%) -0.0000 -0.0203 0.2899 -0.0330 -0.0005 0.0438 0.0065 0.8838 0.0000 0.0000 0.0068 0.0000 0.0000 0.3589 0.0498 49. (0.00220) RY*( 3) C 2 s( 0.00%)p 1.00( 91.38%)d 0.09( 8.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0206 0.9557 0.0000 -0.0426 0.2905 0.0000 0.0000 50. (0.00093) RY*( 4) C 2 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0106 0.0570 0.0000 0.9975 -0.0406 0.0000 0.0000 51. (0.00036) RY*( 5) C 2 s( 46.60%)p 0.44( 20.28%)d 0.71( 33.12%) -0.0000 0.0211 0.6815 -0.0325 -0.0016 0.0445 0.0430 -0.4461 0.0000 0.0000 -0.0848 0.0000 0.0000 0.5050 0.2626 52. (0.00018) RY*( 6) C 2 s( 17.88%)p 0.22( 3.98%)d 4.37( 78.14%) 0.0000 -0.0027 0.4203 0.0462 -0.0120 0.1704 -0.0138 0.1022 -0.0000 -0.0000 -0.6544 -0.0000 -0.0000 -0.5942 -0.0065 53. (0.00015) RY*( 7) C 2 s( 23.24%)p 0.11( 2.44%)d 3.20( 74.31%) 0.0000 -0.0001 0.4803 0.0413 0.0126 -0.1503 -0.0070 0.0407 0.0000 0.0000 0.7153 0.0000 0.0000 -0.4810 0.0104 54. (0.00013) RY*( 8) C 2 s( 0.00%)p 1.00( 8.30%)d11.04( 91.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 -0.2882 0.0000 0.0554 0.9560 0.0000 0.0000 55. (0.00005) RY*( 9) C 2 s( 85.45%)p 0.00( 0.14%)d 0.17( 14.41%) 56. (0.00001) RY*(10) C 2 s( 18.14%)p 0.03( 0.46%)d 4.49( 81.40%) 57. (0.00410) RY*( 1) C 3 s( 0.09%)p99.99( 93.78%)d69.91( 6.13%) 0.0000 0.0107 0.0275 -0.0026 0.0315 0.6992 -0.0132 -0.6691 -0.0000 -0.0000 -0.2125 -0.0000 -0.0000 0.1230 -0.0317 58. (0.00270) RY*( 2) C 3 s( 0.28%)p99.99( 97.09%)d 9.35( 2.63%) -0.0000 -0.0133 0.0487 0.0162 0.0217 -0.6700 0.0227 -0.7218 -0.0000 -0.0000 0.1302 -0.0000 -0.0000 0.0964 0.0058 59. (0.00093) RY*( 3) C 3 s( 0.00%)p 1.00( 52.78%)d 0.89( 47.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0101 0.7264 0.0000 0.4220 0.5423 0.0000 0.0000 60. (0.00033) RY*( 4) C 3 s( 0.00%)p 1.00( 38.71%)d 1.58( 61.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0052 -0.6221 0.0000 0.0687 0.7799 0.0000 0.0000 61. (0.00030) RY*( 5) C 3 s( 97.64%)p 0.01( 0.53%)d 0.02( 1.82%) 0.0000 0.0023 0.9827 0.1041 0.0179 -0.0199 -0.0073 0.0673 0.0000 0.0000 -0.1321 0.0000 0.0000 0.0282 -0.0012 62. (0.00009) RY*( 6) C 3 s( 7.48%)p 0.47( 3.49%)d11.90( 89.03%) 63. (0.00002) RY*( 7) C 3 s( 90.62%)p 0.01( 0.76%)d 0.10( 8.62%) 64. (0.00002) RY*( 8) C 3 s( 3.74%)p 1.12( 4.18%)d24.62( 92.08%) 65. (0.00002) RY*( 9) C 3 s( 0.19%)p 1.33( 0.26%)d99.99( 99.55%) 66. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 8.55%)d10.70( 91.45%) 67. (0.00473) RY*( 1) C 4 s( 0.21%)p99.99( 94.86%)d22.93( 4.93%) 0.0000 -0.0119 0.0369 0.0254 -0.0311 -0.7105 -0.0099 -0.6654 -0.0000 -0.0000 -0.1966 -0.0000 -0.0000 -0.1009 0.0210 68. (0.00359) RY*( 2) C 4 s( 0.02%)p99.99( 98.78%)d68.42( 1.21%) 0.0000 -0.0091 0.0097 -0.0007 0.0075 -0.6674 -0.0319 0.7357 -0.0000 -0.0000 -0.0984 -0.0000 -0.0000 0.0472 0.0122 69. (0.00055) RY*( 3) C 4 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0102 0.0495 0.0000 -0.4841 0.8735 0.0000 0.0000 70. (0.00048) RY*( 4) C 4 s( 0.00%)p 1.00( 93.73%)d 0.07( 6.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0049 0.9681 0.0000 0.2383 0.0772 0.0000 0.0000 71. (0.00031) RY*( 5) C 4 s( 94.88%)p 0.00( 0.09%)d 0.05( 5.03%) -0.0000 0.0028 0.9718 0.0661 0.0150 0.0184 0.0179 -0.0058 0.0000 0.0000 0.0243 0.0000 0.0000 0.2211 -0.0288 72. (0.00008) RY*( 6) C 4 s( 4.02%)p 0.17( 0.70%)d23.70( 95.28%) 73. (0.00003) RY*( 7) C 4 s( 59.69%)p 0.00( 0.10%)d 0.67( 40.21%) 74. (0.00004) RY*( 8) C 4 s( 1.01%)p 5.51( 5.56%)d92.56( 93.43%) 75. (0.00001) RY*( 9) C 4 s( 0.00%)p 1.00( 6.07%)d15.47( 93.93%) 76. (0.00001) RY*(10) C 4 s( 40.20%)p 0.00( 0.02%)d 1.49( 59.78%) 77. (0.00726) RY*( 1) C 5 s( 0.02%)p99.99( 98.30%)d89.78( 1.68%) -0.0000 -0.0070 0.0117 -0.0013 0.0076 -0.9103 -0.0100 -0.3927 -0.0000 -0.0000 0.0896 -0.0000 -0.0000 0.0931 0.0123 78. (0.00521) RY*( 2) C 5 s( 3.43%)p26.00( 89.06%)d 2.19( 7.51%) -0.0000 -0.0209 0.1835 -0.0129 -0.0050 0.3978 -0.0153 -0.8556 -0.0000 -0.0000 -0.0218 -0.0000 -0.0000 0.2723 0.0225 79. (0.00080) RY*( 3) C 5 s( 94.24%)p 0.04( 4.11%)d 0.02( 1.65%) 0.0000 0.0108 0.9707 0.0018 0.0036 -0.0757 -0.0098 0.1877 0.0000 0.0000 -0.1156 0.0000 0.0000 0.0338 0.0449 80. (0.00072) RY*( 4) C 5 s( 0.00%)p 1.00( 29.58%)d 2.38( 70.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0155 -0.5436 0.0000 0.5893 0.5975 0.0000 0.0000 81. (0.00064) RY*( 5) C 5 s( 0.00%)p 1.00( 13.63%)d 6.33( 86.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.3692 0.0000 0.8074 -0.4603 0.0000 0.0000 82. (0.00030) RY*( 6) C 5 s( 2.72%)p 0.28( 0.76%)d35.55( 96.52%) 0.0000 0.0007 0.1226 0.1101 -0.0198 0.0835 0.0006 0.0155 0.0000 0.0000 0.9798 0.0000 0.0000 -0.0725 -0.0001 83. (0.00020) RY*( 7) C 5 s( 0.00%)p 1.00( 56.81%)d 0.76( 43.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 0.7537 0.0000 0.0296 0.6565 0.0000 0.0000 84. (0.00018) RY*( 8) C 5 s( 0.79%)p 9.75( 7.74%)d99.99( 91.47%) 0.0000 -0.0150 0.0864 0.0157 0.0006 0.0141 0.0310 -0.2761 -0.0000 -0.0000 -0.0787 -0.0000 -0.0000 -0.9364 -0.1778 85. (0.00005) RY*( 9) C 5 s( 68.26%)p 0.00( 0.08%)d 0.46( 31.66%) 86. (0.00001) RY*(10) C 5 s( 30.65%)p 0.00( 0.07%)d 2.26( 69.28%) 87. (0.00483) RY*( 1) C 6 s( 0.32%)p99.99( 95.43%)d13.21( 4.24%) -0.0000 -0.0121 0.0501 0.0237 0.0311 0.7159 -0.0096 -0.6639 -0.0000 -0.0000 0.1823 -0.0000 -0.0000 -0.0926 0.0252 88. (0.00368) RY*( 2) C 6 s( 0.01%)p99.99( 98.71%)d93.09( 1.27%) 0.0000 0.0078 0.0068 0.0055 0.0055 -0.6628 0.0338 -0.7394 -0.0000 -0.0000 -0.1072 -0.0000 -0.0000 -0.0343 -0.0077 89. (0.00055) RY*( 3) C 6 s( 0.00%)p 1.00( 2.88%)d33.72( 97.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0109 -0.1694 0.0000 0.5364 0.8267 0.0000 0.0000 90. (0.00040) RY*( 4) C 6 s( 0.00%)p 1.00( 89.59%)d 0.12( 10.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0061 0.9465 0.0000 -0.1451 0.2881 0.0000 0.0000 91. (0.00031) RY*( 5) C 6 s( 93.09%)p 0.00( 0.10%)d 0.07( 6.81%) 0.0000 0.0028 0.9629 0.0602 -0.0158 -0.0139 0.0185 0.0146 0.0000 0.0000 -0.0251 0.0000 0.0000 0.2575 -0.0349 92. (0.00008) RY*( 6) C 6 s( 6.14%)p 0.10( 0.63%)d15.18( 93.23%) 93. (0.00005) RY*( 7) C 6 s( 16.90%)p 0.17( 2.85%)d 4.75( 80.25%) 94. (0.00003) RY*( 8) C 6 s( 42.93%)p 0.05( 2.33%)d 1.28( 54.74%) 95. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 7.58%)d12.19( 92.42%) 96. (0.00001) RY*(10) C 6 s( 40.63%)p 0.00( 0.06%)d 1.46( 59.31%) 97. (0.00399) RY*( 1) C 7 s( 0.05%)p99.99( 93.24%)d99.99( 6.71%) -0.0000 0.0115 0.0175 -0.0065 -0.0298 -0.7498 -0.0155 -0.6075 -0.0000 -0.0000 0.2309 -0.0000 -0.0000 0.1129 -0.0322 98. (0.00255) RY*( 2) C 7 s( 0.35%)p99.99( 97.60%)d 5.94( 2.06%) -0.0000 -0.0130 0.0555 0.0145 -0.0256 0.6131 0.0211 -0.7739 -0.0000 -0.0000 -0.1003 -0.0000 -0.0000 0.1025 0.0014 99. (0.00108) RY*( 3) C 7 s( 0.00%)p 1.00( 51.95%)d 0.92( 48.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0126 0.7207 0.0000 -0.4162 0.5543 0.0000 0.0000 100. (0.00030) RY*( 4) C 7 s( 96.89%)p 0.01( 0.51%)d 0.03( 2.60%) -0.0000 0.0023 0.9768 0.1211 -0.0180 0.0182 -0.0055 0.0665 0.0000 0.0000 0.1611 0.0000 0.0000 0.0015 0.0083 101. (0.00029) RY*( 5) C 7 s( 0.00%)p 1.00( 39.68%)d 1.52( 60.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 -0.6299 0.0000 -0.0593 0.7744 0.0000 0.0000 102. (0.00009) RY*( 6) C 7 s( 9.22%)p 0.34( 3.09%)d 9.51( 87.68%) 103. (0.00002) RY*( 7) C 7 s( 88.29%)p 0.01( 0.96%)d 0.12( 10.75%) 104. (0.00002) RY*( 8) C 7 s( 5.06%)p 0.88( 4.45%)d17.89( 90.49%) 105. (0.00002) RY*( 9) C 7 s( 0.19%)p 1.19( 0.23%)d99.99( 99.58%) 106. (0.00000) RY*(10) C 7 s( 0.00%)p 1.00( 8.42%)d10.88( 91.58%) 107. (0.00069) RY*( 1) H 8 s(100.00%) -0.0014 1.0000 108. (0.00163) RY*( 1) H 9 s(100.00%) -0.0034 1.0000 109. (0.01312) RY*( 1) N 10 s( 2.84%)p33.91( 96.23%)d 0.33( 0.93%) 0.0000 0.0340 0.1616 0.0333 -0.0489 0.9262 -0.0285 0.3181 0.0000 0.0000 -0.0811 0.0000 0.0000 -0.0524 -0.0020 110. (0.00594) RY*( 2) N 10 s( 1.42%)p25.92( 36.71%)d43.68( 61.87%) -0.0000 -0.0328 0.0996 -0.0563 -0.0038 0.2001 0.0208 -0.5715 0.0000 0.0000 -0.2753 0.0000 0.0000 0.7363 -0.0283 111. (0.00554) RY*( 3) N 10 s( 0.00%)p 1.00( 10.24%)d 8.76( 89.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0434 -0.3171 0.0000 0.9436 0.0849 0.0000 0.0000 112. (0.00316) RY*( 4) N 10 s( 9.21%)p 5.16( 47.54%)d 4.69( 43.25%) 0.0000 0.0314 0.2788 0.1158 -0.0309 -0.3001 -0.0023 0.6200 0.0000 0.0000 -0.5638 0.0000 0.0000 0.3201 -0.1100 113. (0.00129) RY*( 5) N 10 s( 3.48%)p 2.85( 9.92%)d24.91( 86.60%) -0.0000 0.0141 0.1630 0.0895 0.0174 -0.0410 0.0122 0.3116 0.0000 0.0000 0.7681 0.0000 0.0000 0.5240 -0.0380 114. (0.00106) RY*( 6) N 10 s( 0.00%)p 1.00( 40.46%)d 1.47( 59.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0246 0.6356 0.0000 0.1443 0.7580 0.0000 0.0000 115. (0.00018) RY*( 7) N 10 s( 75.69%)p 0.03( 2.03%)d 0.29( 22.29%) 0.0000 0.0053 0.7651 -0.4141 -0.0213 -0.0882 -0.0328 -0.1048 0.0000 0.0000 0.0523 0.0000 0.0000 -0.1549 0.4429 116. (0.00009) RY*( 8) N 10 s( 70.31%)p 0.11( 7.67%)d 0.31( 22.02%) 117. (0.00001) RY*( 9) N 10 s( 0.00%)p 1.00( 49.54%)d 1.02( 50.46%) 118. (0.00001) RY*(10) N 10 s( 37.23%)p 0.00( 0.00%)d 1.69( 62.77%) 119. (0.00252) RY*( 1) O 11 s( 1.61%)p58.83( 94.54%)d 2.40( 3.85%) -0.0000 -0.0031 0.1098 0.0632 0.0036 -0.4958 -0.0029 0.8364 0.0000 0.0000 -0.0501 0.0000 0.0000 0.1883 0.0233 120. (0.00206) RY*( 2) O 11 s( 0.00%)p 1.00( 92.92%)d 0.08( 7.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0282 0.9635 0.0000 -0.2491 -0.0937 0.0000 0.0000 121. (0.00078) RY*( 3) O 11 s( 72.12%)p 0.28( 20.46%)d 0.10( 7.43%) 0.0000 0.0075 0.8138 0.2426 0.0314 0.4317 0.0117 0.1307 0.0000 0.0000 0.2633 0.0000 0.0000 0.0670 0.0221 122. (0.00006) RY*( 4) O 11 s( 5.26%)p11.50( 60.48%)d 6.52( 34.27%) 123. (0.00001) RY*( 5) O 11 s( 98.99%)p 0.01( 0.78%)d 0.00( 0.24%) 124. (0.00002) RY*( 6) O 11 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 125. (0.00001) RY*( 7) O 11 s( 0.59%)p 6.02( 3.57%)d99.99( 95.84%) 126. (0.00001) RY*( 8) O 11 s( 21.27%)p 0.96( 20.34%)d 2.75( 58.39%) 127. (0.00000) RY*( 9) O 11 s( 0.00%)p 1.00( 7.05%)d13.18( 92.95%) 128. (0.00000) RY*(10) O 11 s( 0.02%)p14.08( 0.25%)d99.99( 99.73%) 129. (0.00176) RY*( 1) O 12 s( 73.93%)p 0.31( 22.77%)d 0.04( 3.30%) 0.0000 0.0049 0.8539 0.1001 -0.0344 0.3975 0.0169 -0.2611 0.0000 0.0000 -0.1746 0.0000 0.0000 0.0433 -0.0263 130. (0.00099) RY*( 2) O 12 s( 0.31%)p99.99( 96.71%)d 9.72( 2.98%) -0.0000 -0.0026 -0.0054 0.0551 0.0026 -0.5362 -0.0041 -0.8243 -0.0000 -0.0000 0.0555 -0.0000 -0.0000 0.1633 0.0082 131. (0.00069) RY*( 3) O 12 s( 0.00%)p 1.00( 94.97%)d 0.05( 5.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0053 0.9745 0.0000 -0.2147 0.0650 0.0000 0.0000 132. (0.00003) RY*( 4) O 12 s( 5.36%)p 7.63( 40.88%)d10.03( 53.76%) 133. (0.00000) RY*( 5) O 12 s( 99.47%)p 0.00( 0.39%)d 0.00( 0.14%) 134. (0.00001) RY*( 6) O 12 s( 20.50%)p 1.55( 31.81%)d 2.33( 47.69%) 135. (0.00000) RY*( 7) O 12 s( 0.00%)p 1.00( 4.69%)d20.34( 95.31%) 136. (0.00001) RY*( 8) O 12 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 137. (0.00001) RY*( 9) O 12 s( 0.18%)p43.18( 7.78%)d99.99( 92.04%) 138. (0.00000) RY*(10) O 12 s( 0.08%)p 0.52( 0.04%)d99.99( 99.87%) 139. (0.00139) RY*( 1) H 13 s(100.00%) -0.0030 1.0000 140. (0.00071) RY*( 1) H 14 s(100.00%) -0.0014 1.0000 141. (0.00099) RY*( 1) H 15 s(100.00%) -0.0035 1.0000 142. (0.00088) RY*( 1) H 16 s(100.00%) -0.0040 1.0000 143. (0.00088) RY*( 1) H 17 s(100.00%) -0.0040 1.0000 144. (0.03100) BD*( 1) N 1 - C 2 ( 34.49%) 0.5873* N 1 s( 30.10%)p 2.32( 69.87%)d 0.00( 0.03%) 0.0001 0.5486 0.0028 0.0014 -0.0014 0.0011 -0.8359 0.0088 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0143 -0.0080 ( 65.51%) -0.8094* C 2 s( 23.47%)p 3.25( 76.39%)d 0.01( 0.14%) -0.0001 0.4840 -0.0216 -0.0022 -0.0000 0.0014 0.8736 0.0261 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0330 -0.0188 145. (0.00577) BD*( 1) N 1 - H 15 ( 24.81%) 0.4981* N 1 s( 23.51%)p 3.25( 76.44%)d 0.00( 0.05%) 0.0001 -0.4849 0.0004 0.0005 -0.8147 0.0080 -0.3169 -0.0152 0.0000 0.0000 -0.0128 -0.0000 0.0000 -0.0143 0.0110 ( 75.19%) -0.8671* H 15 s(100.00%) -1.0000 -0.0035 146. (0.00806) BD*( 1) N 1 - H 16 ( 24.61%) 0.4961* N 1 s( 23.16%)p 3.31( 76.79%)d 0.00( 0.05%) 0.0001 -0.4813 0.0014 0.0004 0.4096 -0.0035 -0.3166 -0.0141 0.7069 0.0007 0.0064 -0.0147 0.0111 -0.0023 -0.0107 ( 75.39%) -0.8683* H 16 s(100.00%) -1.0000 -0.0040 147. (0.00806) BD*( 1) N 1 - H 17 ( 24.61%) 0.4961* N 1 s( 23.16%)p 3.31( 76.79%)d 0.00( 0.05%) 0.0001 -0.4813 0.0014 0.0004 0.4096 -0.0035 -0.3166 -0.0141 -0.7069 -0.0007 0.0064 0.0147 -0.0111 -0.0023 -0.0107 ( 75.39%) -0.8683* H 17 s(100.00%) -1.0000 -0.0040 148. (0.01958) BD*( 1) C 2 - C 3 ( 48.42%) 0.6958* C 2 s( 38.19%)p 1.62( 61.78%)d 0.00( 0.04%) 0.0001 -0.6179 -0.0054 -0.0007 0.7074 0.0053 0.3423 -0.0108 -0.0000 -0.0000 -0.0114 -0.0000 -0.0000 -0.0112 0.0102 ( 51.58%) -0.7182* C 3 s( 33.43%)p 1.99( 66.52%)d 0.00( 0.05%) -0.0000 -0.5781 0.0110 -0.0003 -0.6916 0.0016 -0.4314 -0.0283 -0.0000 -0.0000 -0.0155 -0.0000 -0.0000 -0.0080 0.0124 149. (0.01939) BD*( 1) C 2 - C 7 ( 48.39%) 0.6957* C 2 s( 38.28%)p 1.61( 61.69%)d 0.00( 0.03%) 0.0002 -0.6187 -0.0054 -0.0007 -0.7066 -0.0056 0.3427 -0.0113 -0.0000 -0.0000 0.0114 -0.0000 -0.0000 -0.0110 0.0099 ( 51.61%) -0.7184* C 7 s( 33.42%)p 1.99( 66.54%)d 0.00( 0.05%) 0.0000 -0.5780 0.0110 -0.0003 0.6920 -0.0013 -0.4310 -0.0282 -0.0000 -0.0000 0.0155 -0.0000 -0.0000 -0.0081 0.0123 150. (0.39941) BD*( 2) C 2 - C 7 ( 45.43%) 0.6740* C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0187 -0.0000 -0.0114 0.0077 -0.0000 -0.0000 ( 54.57%) -0.7387* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 -0.0031 -0.0000 0.0216 -0.0024 -0.0000 -0.0000 151. (0.01005) BD*( 1) C 3 - C 4 ( 49.23%) 0.7016* C 3 s( 35.81%)p 1.79( 64.15%)d 0.00( 0.04%) 0.0002 -0.5983 0.0075 -0.0010 0.0007 0.0323 0.8003 0.0097 -0.0000 -0.0000 0.0040 -0.0000 -0.0000 0.0155 0.0118 ( 50.77%) -0.7125* C 4 s( 34.56%)p 1.89( 65.39%)d 0.00( 0.04%) 0.0001 -0.5878 0.0126 0.0002 -0.0007 0.0338 -0.8079 -0.0136 -0.0000 -0.0000 -0.0044 -0.0000 -0.0000 0.0165 0.0117 152. (0.28687) BD*( 2) C 3 - C 4 ( 47.25%) 0.6874* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 0.0093 -0.0000 -0.0116 0.0151 -0.0000 -0.0000 ( 52.75%) -0.7263* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 -0.0003 -0.0000 -0.0132 -0.0190 -0.0000 -0.0000 153. (0.00960) BD*( 1) C 3 - H 14 ( 36.57%) 0.6047* C 3 s( 30.72%)p 2.25( 69.23%)d 0.00( 0.05%) -0.0003 0.5541 0.0140 -0.0011 -0.7208 0.0026 0.4150 -0.0224 -0.0000 -0.0000 -0.0172 -0.0000 -0.0000 0.0081 -0.0128 ( 63.43%) -0.7965* H 14 s(100.00%) 1.0000 0.0014 154. (0.01855) BD*( 1) C 4 - C 5 ( 50.89%) 0.7134* C 4 s( 33.78%)p 1.96( 66.17%)d 0.00( 0.05%) 0.0000 0.5812 -0.0070 0.0016 0.6940 -0.0069 -0.4233 -0.0269 0.0000 0.0000 -0.0153 0.0000 0.0000 0.0098 -0.0127 ( 49.11%) -0.7008* C 5 s( 37.56%)p 1.66( 62.40%)d 0.00( 0.04%) -0.0002 0.6129 0.0006 0.0011 -0.7077 -0.0075 0.3504 -0.0173 0.0000 0.0000 -0.0136 0.0000 0.0000 0.0095 -0.0104 155. (0.01067) BD*( 1) C 4 - H 13 ( 34.96%) 0.5912* C 4 s( 31.62%)p 2.16( 68.33%)d 0.00( 0.05%) -0.0003 0.5622 0.0142 -0.0010 -0.7188 0.0131 -0.4078 0.0101 -0.0000 -0.0000 0.0158 -0.0000 -0.0000 0.0087 -0.0120 ( 65.04%) -0.8065* H 13 s(100.00%) 1.0000 0.0030 156. (0.01787) BD*( 1) C 5 - C 6 ( 49.00%) 0.7000* C 5 s( 37.40%)p 1.67( 62.57%)d 0.00( 0.04%) 0.0002 -0.6115 -0.0003 -0.0013 -0.7061 -0.0079 -0.3558 0.0194 -0.0000 -0.0000 -0.0138 -0.0000 -0.0000 -0.0091 0.0101 ( 51.00%) -0.7141* C 6 s( 33.80%)p 1.96( 66.15%)d 0.00( 0.05%) -0.0000 -0.5813 0.0074 -0.0016 0.6949 -0.0072 0.4216 0.0274 -0.0000 -0.0000 -0.0151 -0.0000 -0.0000 -0.0102 0.0127 157. (0.32245) BD*( 2) C 5 - C 6 ( 45.87%) 0.6773* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9999 0.0065 -0.0000 -0.0089 -0.0113 -0.0000 -0.0000 ( 54.13%) -0.7357* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 -0.0021 -0.0000 0.0235 -0.0025 -0.0000 -0.0000 158. (0.09117) BD*( 1) C 5 - N 10 ( 61.63%) 0.7851* C 5 s( 24.94%)p 3.00( 74.93%)d 0.01( 0.13%) -0.0001 0.4992 -0.0107 -0.0038 0.0037 0.0051 -0.8656 -0.0072 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0320 -0.0180 ( 38.37%) -0.6194* N 10 s( 38.00%)p 1.63( 61.94%)d 0.00( 0.06%) 0.0001 0.6159 0.0259 -0.0018 0.0128 0.0059 0.7864 -0.0280 0.0000 0.0000 -0.0025 0.0000 0.0000 -0.0229 -0.0081 159. (0.01052) BD*( 1) C 6 - C 7 ( 50.93%) 0.7136* C 6 s( 34.35%)p 1.91( 65.60%)d 0.00( 0.04%) -0.0001 0.5860 -0.0130 -0.0004 -0.0009 0.0341 0.8091 0.0140 0.0000 0.0000 -0.0046 0.0000 0.0000 -0.0168 -0.0117 ( 49.07%) -0.7005* C 7 s( 35.83%)p 1.79( 64.13%)d 0.00( 0.04%) -0.0002 0.5986 -0.0065 0.0013 0.0014 0.0324 -0.8001 -0.0092 0.0000 0.0000 0.0040 0.0000 0.0000 -0.0156 -0.0120 160. (0.01100) BD*( 1) C 6 - H 9 ( 34.61%) 0.5883* C 6 s( 31.82%)p 2.14( 68.14%)d 0.00( 0.05%) 0.0003 -0.5639 -0.0145 0.0009 -0.7180 0.0150 0.4070 -0.0082 -0.0000 -0.0000 0.0154 -0.0000 -0.0000 -0.0088 0.0119 ( 65.39%) -0.8087* H 9 s(100.00%) -1.0000 -0.0034 161. (0.00983) BD*( 1) C 7 - H 8 ( 36.73%) 0.6060* C 7 s( 30.70%)p 2.26( 69.25%)d 0.00( 0.05%) 0.0003 -0.5539 -0.0134 0.0013 -0.7204 0.0020 -0.4159 0.0236 -0.0000 -0.0000 -0.0174 -0.0000 -0.0000 -0.0082 0.0127 ( 63.27%) -0.7954* H 8 s(100.00%) -1.0000 -0.0014 162. (0.03226) BD*( 1) N 10 - O 11 ( 51.75%) 0.7194* N 10 s( 32.53%)p 2.07( 67.34%)d 0.00( 0.13%) -0.0001 -0.5688 0.0423 -0.0013 0.6932 0.0415 0.4339 0.0541 0.0000 0.0000 -0.0272 0.0000 0.0000 -0.0187 0.0157 ( 48.25%) -0.6946* O 11 s( 23.36%)p 3.27( 76.49%)d 0.01( 0.15%) -0.0000 -0.4816 0.0410 -0.0021 -0.7586 0.0175 -0.4348 0.0064 0.0000 0.0000 -0.0304 0.0000 0.0000 -0.0160 0.0176 163. (0.55730) BD*( 2) N 10 - O 11 ( 55.97%) 0.7481* N 10 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0106 0.0000 -0.0482 -0.0142 0.0000 0.0000 ( 44.03%) -0.6635* O 11 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0156 0.0000 0.0415 0.0295 0.0000 0.0000 164. (0.09728) BD*( 1) N 10 - O 12 ( 44.09%) 0.6640* N 10 s( 29.31%)p 2.41( 70.62%)d 0.00( 0.07%) 0.0001 -0.5413 -0.0070 -0.0022 -0.7177 -0.0092 0.4365 0.0203 -0.0000 -0.0000 0.0215 -0.0000 -0.0000 -0.0127 0.0103 ( 55.91%) -0.7477* O 12 s( 9.58%)p 9.42( 90.25%)d 0.02( 0.17%) -0.0000 -0.3063 0.0438 -0.0026 0.8107 0.0154 -0.4950 -0.0052 -0.0000 -0.0000 0.0326 -0.0000 -0.0000 -0.0160 0.0196 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) N 1 - H 15 90.0 19.5 90.0 22.4 2.9 -- -- -- 3. BD ( 1) N 1 - H 16 144.7 144.7 143.5 140.8 2.6 -- -- -- 4. BD ( 1) N 1 - H 17 35.3 144.7 36.5 140.8 2.6 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 210.0 90.0 204.9 5.1 90.0 33.7 3.7 6. BD ( 1) C 2 - C 7 90.0 330.0 90.0 335.0 5.0 90.0 146.4 3.6 7. BD ( 2) C 2 - C 7 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 270.0 90.0 267.7 2.3 90.0 92.3 2.3 9. BD ( 2) C 3 - C 4 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 3 - H 14 90.0 150.0 90.0 151.3 1.3 -- -- -- 11. BD ( 1) C 4 - C 5 90.0 330.0 90.0 326.8 3.2 90.0 155.0 5.0 13. BD ( 1) C 5 - C 6 90.0 30.0 90.0 25.2 4.8 90.0 213.1 3.1 14. BD ( 2) C 5 - C 6 90.0 30.0 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) C 5 - N 10 90.0 270.0 -- -- -- 90.0 88.6 1.4 16. BD ( 1) C 6 - C 7 90.0 90.0 90.0 87.7 2.3 90.0 272.4 2.4 18. BD ( 1) C 7 - H 8 90.0 30.0 90.0 28.6 1.4 -- -- -- 19. BD ( 1) N 10 - O 11 90.0 210.0 90.0 213.6 3.6 -- -- -- 20. BD ( 2) N 10 - O 11 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 21. BD ( 1) N 10 - O 12 90.0 330.0 90.0 327.9 2.1 90.0 148.8 1.2 33. LP ( 2) O 11 -- -- 90.0 120.9 -- -- -- -- 35. LP ( 2) O 12 -- -- 90.0 238.9 -- -- -- -- 36. LP ( 3) O 12 -- -- 0.0 0.0 -- -- -- -- 150. BD*( 2) C 2 - C 7 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 152. BD*( 2) C 3 - C 4 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 157. BD*( 2) C 5 - C 6 90.0 30.0 0.0 0.0 90.0 0.0 0.0 90.0 163. BD*( 2) N 10 - O 11 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 57. RY*( 1) C 3 0.62 2.01 0.031 1. BD ( 1) N 1 - C 2 / 97. RY*( 1) C 7 0.58 2.02 0.031 1. BD ( 1) N 1 - C 2 /151. BD*( 1) C 3 - C 4 1.12 1.33 0.035 1. BD ( 1) N 1 - C 2 /159. BD*( 1) C 6 - C 7 1.09 1.33 0.034 2. BD ( 1) N 1 - H 15 / 47. RY*( 1) C 2 1.43 1.65 0.043 2. BD ( 1) N 1 - H 15 /148. BD*( 1) C 2 - C 3 2.73 1.23 0.052 3. BD ( 1) N 1 - H 16 / 49. RY*( 3) C 2 0.94 1.46 0.033 3. BD ( 1) N 1 - H 16 /149. BD*( 1) C 2 - C 7 1.18 1.23 0.034 3. BD ( 1) N 1 - H 16 /150. BD*( 2) C 2 - C 7 1.80 0.72 0.036 4. BD ( 1) N 1 - H 17 / 49. RY*( 3) C 2 0.94 1.46 0.033 4. BD ( 1) N 1 - H 17 /149. BD*( 1) C 2 - C 7 1.18 1.23 0.034 4. BD ( 1) N 1 - H 17 /150. BD*( 2) C 2 - C 7 1.80 0.72 0.036 5. BD ( 1) C 2 - C 3 / 37. RY*( 1) N 1 0.72 1.73 0.032 5. BD ( 1) C 2 - C 3 / 68. RY*( 2) C 4 2.00 1.48 0.049 5. BD ( 1) C 2 - C 3 / 97. RY*( 1) C 7 0.65 1.94 0.032 5. BD ( 1) C 2 - C 3 / 98. RY*( 2) C 7 0.73 1.47 0.029 5. BD ( 1) C 2 - C 3 /145. BD*( 1) N 1 - H 15 0.90 1.00 0.027 5. BD ( 1) C 2 - C 3 /149. BD*( 1) C 2 - C 7 3.26 1.22 0.056 5. BD ( 1) C 2 - C 3 /151. BD*( 1) C 3 - C 4 1.59 1.25 0.040 5. BD ( 1) C 2 - C 3 /153. BD*( 1) C 3 - H 14 0.92 1.18 0.030 5. BD ( 1) C 2 - C 3 /155. BD*( 1) C 4 - H 13 1.45 1.21 0.038 5. BD ( 1) C 2 - C 3 /161. BD*( 1) C 7 - H 8 1.71 1.18 0.040 6. BD ( 1) C 2 - C 7 / 57. RY*( 1) C 3 0.74 1.92 0.034 6. BD ( 1) C 2 - C 7 / 58. RY*( 2) C 3 0.55 1.47 0.026 6. BD ( 1) C 2 - C 7 / 87. RY*( 1) C 6 0.52 1.94 0.028 6. BD ( 1) C 2 - C 7 / 88. RY*( 2) C 6 2.01 1.48 0.049 6. BD ( 1) C 2 - C 7 /146. BD*( 1) N 1 - H 16 0.57 1.00 0.021 6. BD ( 1) C 2 - C 7 /147. BD*( 1) N 1 - H 17 0.57 1.00 0.021 6. BD ( 1) C 2 - C 7 /148. BD*( 1) C 2 - C 3 3.34 1.22 0.057 6. BD ( 1) C 2 - C 7 /153. BD*( 1) C 3 - H 14 1.74 1.18 0.041 6. BD ( 1) C 2 - C 7 /159. BD*( 1) C 6 - C 7 1.63 1.25 0.040 6. BD ( 1) C 2 - C 7 /160. BD*( 1) C 6 - H 9 1.41 1.22 0.037 6. BD ( 1) C 2 - C 7 /161. BD*( 1) C 7 - H 8 0.93 1.18 0.030 7. BD ( 2) C 2 - C 7 / 38. RY*( 2) N 1 0.61 2.07 0.034 7. BD ( 2) C 2 - C 7 / 59. RY*( 3) C 3 1.35 1.50 0.043 7. BD ( 2) C 2 - C 7 / 90. RY*( 4) C 6 1.28 1.01 0.035 7. BD ( 2) C 2 - C 7 /146. BD*( 1) N 1 - H 16 1.75 0.56 0.030 7. BD ( 2) C 2 - C 7 /147. BD*( 1) N 1 - H 17 1.75 0.56 0.030 7. BD ( 2) C 2 - C 7 /152. BD*( 2) C 3 - C 4 17.79 0.30 0.065 7. BD ( 2) C 2 - C 7 /157. BD*( 2) C 5 - C 6 16.23 0.30 0.063 8. BD ( 1) C 3 - C 4 / 47. RY*( 1) C 2 1.58 1.61 0.045 8. BD ( 1) C 3 - C 4 / 77. RY*( 1) C 5 2.29 1.78 0.057 8. BD ( 1) C 3 - C 4 /144. BD*( 1) N 1 - C 2 5.10 0.90 0.060 8. BD ( 1) C 3 - C 4 /148. BD*( 1) C 2 - C 3 2.34 1.19 0.047 8. BD ( 1) C 3 - C 4 /153. BD*( 1) C 3 - H 14 1.02 1.15 0.031 8. BD ( 1) C 3 - C 4 /154. BD*( 1) C 4 - C 5 1.83 1.22 0.042 8. BD ( 1) C 3 - C 4 /155. BD*( 1) C 4 - H 13 0.92 1.18 0.030 8. BD ( 1) C 3 - C 4 /158. BD*( 1) C 5 - N 10 4.18 0.96 0.057 9. BD ( 2) C 3 - C 4 / 83. RY*( 7) C 5 0.53 1.45 0.027 9. BD ( 2) C 3 - C 4 /150. BD*( 2) C 2 - C 7 22.06 0.24 0.066 9. BD ( 2) C 3 - C 4 /157. BD*( 2) C 5 - C 6 17.24 0.27 0.062 10. BD ( 1) C 3 - H 14 / 48. RY*( 2) C 2 1.26 1.83 0.043 10. BD ( 1) C 3 - H 14 / 67. RY*( 1) C 4 1.15 1.76 0.040 10. BD ( 1) C 3 - H 14 /144. BD*( 1) N 1 - C 2 0.52 0.75 0.018 10. BD ( 1) C 3 - H 14 /149. BD*( 1) C 2 - C 7 3.92 1.04 0.057 10. BD ( 1) C 3 - H 14 /151. BD*( 1) C 3 - C 4 0.86 1.07 0.027 10. BD ( 1) C 3 - H 14 /154. BD*( 1) C 4 - C 5 3.24 1.07 0.052 11. BD ( 1) C 4 - C 5 / 58. RY*( 2) C 3 1.65 1.45 0.044 11. BD ( 1) C 4 - C 5 / 87. RY*( 1) C 6 0.70 1.92 0.033 11. BD ( 1) C 4 - C 5 /109. RY*( 1) N 10 1.44 1.80 0.046 11. BD ( 1) C 4 - C 5 /151. BD*( 1) C 3 - C 4 1.41 1.22 0.037 11. BD ( 1) C 4 - C 5 /153. BD*( 1) C 3 - H 14 1.86 1.16 0.042 11. BD ( 1) C 4 - C 5 /155. BD*( 1) C 4 - H 13 1.08 1.19 0.032 11. BD ( 1) C 4 - C 5 /156. BD*( 1) C 5 - C 6 2.66 1.23 0.051 11. BD ( 1) C 4 - C 5 /160. BD*( 1) C 6 - H 9 1.61 1.20 0.039 11. BD ( 1) C 4 - C 5 /164. BD*( 1) N 10 - O 12 1.69 0.86 0.035 12. BD ( 1) C 4 - H 13 / 57. RY*( 1) C 3 0.87 1.72 0.035 12. BD ( 1) C 4 - H 13 / 78. RY*( 2) C 5 1.40 1.68 0.044 12. BD ( 1) C 4 - H 13 /148. BD*( 1) C 2 - C 3 3.85 1.02 0.056 12. BD ( 1) C 4 - H 13 /151. BD*( 1) C 3 - C 4 0.70 1.04 0.024 12. BD ( 1) C 4 - H 13 /154. BD*( 1) C 4 - C 5 0.73 1.04 0.025 12. BD ( 1) C 4 - H 13 /156. BD*( 1) C 5 - C 6 3.86 1.04 0.057 12. BD ( 1) C 4 - H 13 /158. BD*( 1) C 5 - N 10 0.52 0.78 0.018 13. BD ( 1) C 5 - C 6 / 67. RY*( 1) C 4 0.71 1.92 0.033 13. BD ( 1) C 5 - C 6 / 97. RY*( 1) C 7 0.57 1.92 0.030 13. BD ( 1) C 5 - C 6 / 98. RY*( 2) C 7 1.52 1.44 0.042 13. BD ( 1) C 5 - C 6 /109. RY*( 1) N 10 0.73 1.80 0.032 13. BD ( 1) C 5 - C 6 /112. RY*( 4) N 10 0.67 2.42 0.036 13. BD ( 1) C 5 - C 6 /154. BD*( 1) C 4 - C 5 2.63 1.22 0.051 13. BD ( 1) C 5 - C 6 /155. BD*( 1) C 4 - H 13 1.68 1.19 0.040 13. BD ( 1) C 5 - C 6 /159. BD*( 1) C 6 - C 7 1.34 1.22 0.036 13. BD ( 1) C 5 - C 6 /160. BD*( 1) C 6 - H 9 1.10 1.20 0.033 13. BD ( 1) C 5 - C 6 /161. BD*( 1) C 7 - H 8 1.91 1.15 0.042 13. BD ( 1) C 5 - C 6 /162. BD*( 1) N 10 - O 11 1.56 1.12 0.037 14. BD ( 2) C 5 - C 6 / 70. RY*( 4) C 4 1.30 0.93 0.035 14. BD ( 2) C 5 - C 6 /101. RY*( 5) C 7 1.10 1.60 0.042 14. BD ( 2) C 5 - C 6 /114. RY*( 6) N 10 0.74 1.70 0.035 14. BD ( 2) C 5 - C 6 /150. BD*( 2) C 2 - C 7 22.12 0.24 0.065 14. BD ( 2) C 5 - C 6 /152. BD*( 2) C 3 - C 4 21.14 0.27 0.069 14. BD ( 2) C 5 - C 6 /163. BD*( 2) N 10 - O 11 20.16 0.17 0.054 15. BD ( 1) C 5 - N 10 / 67. RY*( 1) C 4 0.63 1.98 0.032 15. BD ( 1) C 5 - N 10 / 87. RY*( 1) C 6 0.68 1.98 0.033 15. BD ( 1) C 5 - N 10 /119. RY*( 1) O 11 1.38 1.89 0.046 15. BD ( 1) C 5 - N 10 /130. RY*( 2) O 12 0.66 1.89 0.031 15. BD ( 1) C 5 - N 10 /151. BD*( 1) C 3 - C 4 1.36 1.28 0.037 15. BD ( 1) C 5 - N 10 /159. BD*( 1) C 6 - C 7 1.37 1.28 0.038 15. BD ( 1) C 5 - N 10 /164. BD*( 1) N 10 - O 12 1.45 0.92 0.033 16. BD ( 1) C 6 - C 7 / 47. RY*( 1) C 2 1.44 1.61 0.043 16. BD ( 1) C 6 - C 7 / 48. RY*( 2) C 2 0.63 1.98 0.032 16. BD ( 1) C 6 - C 7 / 77. RY*( 1) C 5 0.57 1.77 0.028 16. BD ( 1) C 6 - C 7 / 78. RY*( 2) C 5 1.72 1.86 0.051 16. BD ( 1) C 6 - C 7 /144. BD*( 1) N 1 - C 2 5.13 0.89 0.061 16. BD ( 1) C 6 - C 7 /149. BD*( 1) C 2 - C 7 2.32 1.19 0.047 16. BD ( 1) C 6 - C 7 /156. BD*( 1) C 5 - C 6 1.72 1.22 0.041 16. BD ( 1) C 6 - C 7 /158. BD*( 1) C 5 - N 10 4.06 0.96 0.057 16. BD ( 1) C 6 - C 7 /160. BD*( 1) C 6 - H 9 0.91 1.19 0.029 16. BD ( 1) C 6 - C 7 /161. BD*( 1) C 7 - H 8 1.03 1.15 0.031 17. BD ( 1) C 6 - H 9 / 78. RY*( 2) C 5 1.26 1.68 0.041 17. BD ( 1) C 6 - H 9 / 97. RY*( 1) C 7 0.88 1.73 0.035 17. BD ( 1) C 6 - H 9 /149. BD*( 1) C 2 - C 7 3.93 1.01 0.056 17. BD ( 1) C 6 - H 9 /154. BD*( 1) C 4 - C 5 3.89 1.04 0.057 17. BD ( 1) C 6 - H 9 /156. BD*( 1) C 5 - C 6 0.77 1.04 0.025 17. BD ( 1) C 6 - H 9 /158. BD*( 1) C 5 - N 10 0.57 0.78 0.019 17. BD ( 1) C 6 - H 9 /159. BD*( 1) C 6 - C 7 0.68 1.04 0.024 18. BD ( 1) C 7 - H 8 / 48. RY*( 2) C 2 1.20 1.83 0.042 18. BD ( 1) C 7 - H 8 / 87. RY*( 1) C 6 1.19 1.76 0.041 18. BD ( 1) C 7 - H 8 /144. BD*( 1) N 1 - C 2 0.51 0.75 0.017 18. BD ( 1) C 7 - H 8 /148. BD*( 1) C 2 - C 3 3.88 1.04 0.057 18. BD ( 1) C 7 - H 8 /156. BD*( 1) C 5 - C 6 3.19 1.07 0.052 18. BD ( 1) C 7 - H 8 /159. BD*( 1) C 6 - C 7 0.86 1.07 0.027 19. BD ( 1) N 10 - O 11 / 77. RY*( 1) C 5 1.79 2.08 0.055 19. BD ( 1) N 10 - O 11 /109. RY*( 1) N 10 0.95 2.10 0.040 19. BD ( 1) N 10 - O 11 /156. BD*( 1) C 5 - C 6 0.77 1.53 0.031 19. BD ( 1) N 10 - O 11 /164. BD*( 1) N 10 - O 12 0.60 1.16 0.024 20. BD ( 2) N 10 - O 11 / 36. LP ( 3) O 12 3.44 0.20 0.046 20. BD ( 2) N 10 - O 11 /131. RY*( 3) O 12 0.60 1.46 0.026 20. BD ( 2) N 10 - O 11 /157. BD*( 2) C 5 - C 6 4.56 0.41 0.042 20. BD ( 2) N 10 - O 11 /163. BD*( 2) N 10 - O 11 2.62 0.31 0.030 21. BD ( 1) N 10 - O 12 / 77. RY*( 1) C 5 0.87 1.78 0.035 21. BD ( 1) N 10 - O 12 /119. RY*( 1) O 11 0.67 1.83 0.031 21. BD ( 1) N 10 - O 12 /154. BD*( 1) C 4 - C 5 1.55 1.22 0.039 21. BD ( 1) N 10 - O 12 /162. BD*( 1) N 10 - O 11 0.74 1.11 0.026 21. BD ( 1) N 10 - O 12 /164. BD*( 1) N 10 - O 12 0.66 0.86 0.022 22. CR ( 1) N 1 / 48. RY*( 2) C 2 0.99 15.66 0.111 22. CR ( 1) N 1 / 51. RY*( 5) C 2 1.10 15.61 0.117 23. CR ( 1) C 2 / 58. RY*( 2) C 3 1.65 10.90 0.120 23. CR ( 1) C 2 / 98. RY*( 2) C 7 1.64 10.90 0.119 23. CR ( 1) C 2 /144. BD*( 1) N 1 - C 2 1.30 10.36 0.105 23. CR ( 1) C 2 /148. BD*( 1) C 2 - C 3 0.61 10.65 0.072 23. CR ( 1) C 2 /149. BD*( 1) C 2 - C 7 0.61 10.66 0.072 23. CR ( 1) C 2 /153. BD*( 1) C 3 - H 14 0.56 10.61 0.069 23. CR ( 1) C 2 /161. BD*( 1) C 7 - H 8 0.56 10.61 0.069 24. CR ( 1) C 3 / 47. RY*( 1) C 2 1.60 11.00 0.118 24. CR ( 1) C 3 / 48. RY*( 2) C 2 0.71 11.38 0.080 24. CR ( 1) C 3 / 67. RY*( 1) C 4 0.57 11.31 0.072 24. CR ( 1) C 3 / 68. RY*( 2) C 4 1.15 10.85 0.100 24. CR ( 1) C 3 /140. RY*( 1) H 14 0.51 10.65 0.066 24. CR ( 1) C 3 /144. BD*( 1) N 1 - C 2 0.96 10.29 0.089 24. CR ( 1) C 3 /149. BD*( 1) C 2 - C 7 0.86 10.59 0.086 24. CR ( 1) C 3 /154. BD*( 1) C 4 - C 5 0.68 10.61 0.076 25. CR ( 1) C 4 / 58. RY*( 2) C 3 0.96 10.83 0.091 25. CR ( 1) C 4 / 77. RY*( 1) C 5 1.00 11.16 0.094 25. CR ( 1) C 4 / 78. RY*( 2) C 5 1.49 11.24 0.115 25. CR ( 1) C 4 /139. RY*( 1) H 13 0.64 10.69 0.074 25. CR ( 1) C 4 /148. BD*( 1) C 2 - C 3 0.78 10.58 0.081 25. CR ( 1) C 4 /153. BD*( 1) C 3 - H 14 0.56 10.54 0.069 25. CR ( 1) C 4 /156. BD*( 1) C 5 - C 6 0.84 10.61 0.085 25. CR ( 1) C 4 /158. BD*( 1) C 5 - N 10 0.82 10.35 0.084 26. CR ( 1) C 5 / 68. RY*( 2) C 4 1.59 10.89 0.117 26. CR ( 1) C 5 / 88. RY*( 2) C 6 1.56 10.89 0.116 26. CR ( 1) C 5 /151. BD*( 1) C 3 - C 4 0.52 10.65 0.067 26. CR ( 1) C 5 /154. BD*( 1) C 4 - C 5 0.55 10.65 0.069 26. CR ( 1) C 5 /155. BD*( 1) C 4 - H 13 0.55 10.62 0.068 26. CR ( 1) C 5 /156. BD*( 1) C 5 - C 6 0.55 10.65 0.069 26. CR ( 1) C 5 /158. BD*( 1) C 5 - N 10 1.18 10.39 0.101 26. CR ( 1) C 5 /159. BD*( 1) C 6 - C 7 0.53 10.65 0.067 26. CR ( 1) C 5 /160. BD*( 1) C 6 - H 9 0.54 10.63 0.068 27. CR ( 1) C 6 / 77. RY*( 1) C 5 2.31 11.16 0.144 27. CR ( 1) C 6 / 98. RY*( 2) C 7 1.08 10.82 0.097 27. CR ( 1) C 6 /108. RY*( 1) H 9 0.66 10.69 0.075 27. CR ( 1) C 6 /149. BD*( 1) C 2 - C 7 0.78 10.58 0.081 27. CR ( 1) C 6 /154. BD*( 1) C 4 - C 5 0.87 10.60 0.086 27. CR ( 1) C 6 /158. BD*( 1) C 5 - N 10 0.78 10.34 0.082 27. CR ( 1) C 6 /161. BD*( 1) C 7 - H 8 0.57 10.53 0.069 28. CR ( 1) C 7 / 47. RY*( 1) C 2 1.84 11.00 0.127 28. CR ( 1) C 7 / 48. RY*( 2) C 2 0.52 11.38 0.069 28. CR ( 1) C 7 / 87. RY*( 1) C 6 0.58 11.31 0.073 28. CR ( 1) C 7 / 88. RY*( 2) C 6 1.20 10.85 0.102 28. CR ( 1) C 7 /107. RY*( 1) H 8 0.51 10.66 0.066 28. CR ( 1) C 7 /144. BD*( 1) N 1 - C 2 0.97 10.29 0.090 28. CR ( 1) C 7 /148. BD*( 1) C 2 - C 3 0.87 10.59 0.086 28. CR ( 1) C 7 /156. BD*( 1) C 5 - C 6 0.67 10.62 0.076 29. CR ( 1) N 10 / 78. RY*( 2) C 5 0.96 15.56 0.109 29. CR ( 1) N 10 /164. BD*( 1) N 10 - O 12 1.50 14.56 0.135 30. CR ( 1) O 11 /109. RY*( 1) N 10 3.61 20.06 0.241 30. CR ( 1) O 11 /158. BD*( 1) C 5 - N 10 0.92 19.22 0.122 31. CR ( 1) O 12 /158. BD*( 1) C 5 - N 10 0.53 19.23 0.092 32. LP ( 1) O 11 /109. RY*( 1) N 10 7.88 1.88 0.109 32. LP ( 1) O 11 /158. BD*( 1) C 5 - N 10 4.11 1.04 0.059 32. LP ( 1) O 11 /164. BD*( 1) N 10 - O 12 1.35 0.94 0.032 33. LP ( 2) O 11 /110. RY*( 2) N 10 2.64 2.06 0.068 33. LP ( 2) O 11 /112. RY*( 4) N 10 1.32 1.97 0.047 33. LP ( 2) O 11 /156. BD*( 1) C 5 - C 6 0.53 0.78 0.019 33. LP ( 2) O 11 /158. BD*( 1) C 5 - N 10 11.95 0.52 0.071 33. LP ( 2) O 11 /164. BD*( 1) N 10 - O 12 22.86 0.41 0.088 34. LP ( 1) O 12 /109. RY*( 1) N 10 1.45 1.93 0.047 34. LP ( 1) O 12 /112. RY*( 4) N 10 2.01 2.55 0.064 34. LP ( 1) O 12 /158. BD*( 1) C 5 - N 10 2.54 1.09 0.048 34. LP ( 1) O 12 /162. BD*( 1) N 10 - O 11 1.23 1.24 0.035 35. LP ( 2) O 12 /109. RY*( 1) N 10 0.62 1.31 0.026 35. LP ( 2) O 12 /113. RY*( 5) N 10 0.68 2.53 0.038 35. LP ( 2) O 12 /158. BD*( 1) C 5 - N 10 5.22 0.48 0.045 35. LP ( 2) O 12 /162. BD*( 1) N 10 - O 11 7.19 0.63 0.060 36. LP ( 3) O 12 /111. RY*( 3) N 10 1.30 2.02 0.053 36. LP ( 3) O 12 /117. RY*( 9) N 10 0.66 1.53 0.033 36. LP ( 3) O 12 /163. BD*( 2) N 10 - O 11 77.55 0.11 0.083 150. BD*( 2) C 2 - C 7 / 90. RY*( 4) C 6 0.54 0.74 0.040 150. BD*( 2) C 2 - C 7 / 99. RY*( 3) C 7 1.73 1.23 0.092 150. BD*( 2) C 2 - C 7 /146. BD*( 1) N 1 - H 16 0.60 0.29 0.026 150. BD*( 2) C 2 - C 7 /147. BD*( 1) N 1 - H 17 0.60 0.29 0.026 150. BD*( 2) C 2 - C 7 /152. BD*( 2) C 3 - C 4 93.01 0.03 0.074 150. BD*( 2) C 2 - C 7 /157. BD*( 2) C 5 - C 6 99.71 0.03 0.081 152. BD*( 2) C 3 - C 4 / 60. RY*( 4) C 3 1.20 1.35 0.095 152. BD*( 2) C 3 - C 4 / 70. RY*( 4) C 4 1.73 0.66 0.080 157. BD*( 2) C 5 - C 6 / 83. RY*( 7) C 5 0.83 1.17 0.069 157. BD*( 2) C 5 - C 6 / 90. RY*( 4) C 6 1.66 0.71 0.076 163. BD*( 2) N 10 - O 11 /111. RY*( 3) N 10 3.20 1.91 0.132 163. BD*( 2) N 10 - O 11 /120. RY*( 2) O 11 2.93 1.14 0.098 163. BD*( 2) N 10 - O 11 /127. RY*( 9) O 11 0.71 2.11 0.065 163. BD*( 2) N 10 - O 11 /157. BD*( 2) C 5 - C 6 15.22 0.10 0.053 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H7N2O2) 1. BD ( 1) N 1 - C 2 1.99495 -0.98007 151(v),159(v),57(v),97(v) 2. BD ( 1) N 1 - H 15 1.99399 -0.90906 148(v),47(v) 3. BD ( 1) N 1 - H 16 1.99078 -0.90658 150(v),149(v),49(v) 4. BD ( 1) N 1 - H 17 1.99078 -0.90658 150(v),149(v),49(v) 5. BD ( 1) C 2 - C 3 1.98078 -0.89806 149(g),68(v),161(v),151(g) 155(v),153(g),145(v),98(v) 37(v),97(v) 6. BD ( 1) C 2 - C 7 1.98099 -0.89769 148(g),88(v),153(v),159(g) 160(v),161(g),57(v),146(v) 147(v),58(v),87(v) 7. BD ( 2) C 2 - C 7 1.70973 -0.45838 152(v),157(v),146(v),147(v) 59(v),90(v),38(v) 8. BD ( 1) C 3 - C 4 1.97126 -0.86777 144(v),158(v),148(g),77(v) 154(g),47(v),153(g),155(g) 9. BD ( 2) C 3 - C 4 1.63304 -0.42999 150(v),157(v),83(v) 10. BD ( 1) C 3 - H 14 1.98060 -0.71721 149(v),154(v),48(v),67(v) 151(g),144(v) 11. BD ( 1) C 4 - C 5 1.97980 -0.87595 156(g),153(v),164(v),58(v) 160(v),109(v),151(g),155(g) 87(v) 12. BD ( 1) C 4 - H 13 1.97858 -0.69298 156(v),148(v),78(v),57(v) 154(g),151(g),158(v) 13. BD ( 1) C 5 - C 6 1.98108 -0.87341 154(g),161(v),155(v),162(v) 98(v),159(g),160(g),109(v) 67(v),112(v),97(v) 14. BD ( 2) C 5 - C 6 1.60269 -0.42701 152(v),150(v),163(v),70(v) 101(v),114(v) 15. BD ( 1) C 5 - N 10 1.98774 -0.93507 164(g),119(v),159(v),151(v) 87(v),130(v),67(v) 16. BD ( 1) C 6 - C 7 1.97186 -0.86693 144(v),158(v),149(g),78(v) 156(g),47(v),161(g),160(g) 48(v),77(v) 17. BD ( 1) C 6 - H 9 1.97781 -0.68804 149(v),154(v),78(v),97(v) 156(g),159(g),158(v) 18. BD ( 1) C 7 - H 8 1.98009 -0.71810 148(v),156(v),48(v),87(v) 159(g),144(v) 19. BD ( 1) N 10 - O 11 1.99461 -1.17631 77(v),109(g),156(v),164(g) 20. BD ( 2) N 10 - O 11 1.98316 -0.57039 36(v),157(v),163(g),131(v) 21. BD ( 1) N 10 - O 12 1.98975 -0.87146 154(v),77(v),162(g),164(g) 119(v) 22. CR ( 1) N 1 1.99961 -14.55043 51(v),48(v) 23. CR ( 1) C 2 1.99886 -10.33010 58(v),98(v),144(g),149(g) 148(g),161(v),153(v) 24. CR ( 1) C 3 1.99905 -10.26431 47(v),68(v),144(v),149(v) 48(v),154(v),67(v),140(v) 25. CR ( 1) C 4 1.99905 -10.25411 78(v),77(v),58(v),158(v) 156(v),148(v),139(v),153(v) 26. CR ( 1) C 5 1.99876 -10.30229 68(v),88(v),158(g),156(g) 154(g),155(v),160(v),159(v) 151(v) 27. CR ( 1) C 6 1.99906 -10.25160 77(v),98(v),154(v),158(v) 149(v),108(v),161(v) 28. CR ( 1) C 7 1.99906 -10.26459 47(v),88(v),144(v),148(v) 156(v),87(v),48(v),107(v) 29. CR ( 1) N 10 1.99950 -14.56819 164(g),78(v) 30. CR ( 1) O 11 1.99984 -19.12819 109(v),158(v) 31. CR ( 1) O 12 1.99994 -19.13817 158(v) 32. LP ( 1) O 11 1.98127 -0.94838 109(v),158(v),164(v) 33. LP ( 2) O 11 1.86418 -0.42642 164(v),158(v),110(v),112(v) 156(r) 34. LP ( 1) O 12 1.98771 -1.00003 158(v),112(v),109(v),162(v) 35. LP ( 2) O 12 1.94367 -0.38491 162(v),158(v),113(v),109(v) 36. LP ( 3) O 12 1.48610 -0.36768 163(v),111(v),117(v) 37. RY*( 1) N 1 0.00179 0.82701 38. RY*( 2) N 1 0.00076 1.61450 39. RY*( 3) N 1 0.00017 0.70791 40. RY*( 4) N 1 0.00004 0.78646 41. RY*( 5) N 1 0.00003 2.06936 42. RY*( 6) N 1 0.00002 1.40663 43. RY*( 7) N 1 0.00001 1.49280 44. RY*( 8) N 1 0.00001 1.58203 45. RY*( 9) N 1 0.00000 3.12288 46. RY*( 10) N 1 0.00001 1.73368 47. RY*( 1) C 2 0.00462 0.73841 48. RY*( 2) C 2 0.00355 1.11354 49. RY*( 3) C 2 0.00220 0.55469 50. RY*( 4) C 2 0.00093 1.67759 51. RY*( 5) C 2 0.00036 1.06230 52. RY*( 6) C 2 0.00018 1.86093 53. RY*( 7) C 2 0.00015 1.81625 54. RY*( 8) C 2 0.00013 1.56923 55. RY*( 9) C 2 0.00005 3.69330 56. RY*( 10) C 2 0.00001 2.31838 57. RY*( 1) C 3 0.00410 1.02632 58. RY*( 2) C 3 0.00270 0.57271 59. RY*( 3) C 3 0.00093 1.03729 60. RY*( 4) C 3 0.00033 1.19181 61. RY*( 5) C 3 0.00030 0.88927 62. RY*( 6) C 3 0.00009 2.23771 63. RY*( 7) C 3 0.00002 3.74192 64. RY*( 8) C 3 0.00002 2.14641 65. RY*( 9) C 3 0.00002 2.07333 66. RY*( 10) C 3 0.00000 1.53136 67. RY*( 1) C 4 0.00473 1.04510 68. RY*( 2) C 4 0.00359 0.58275 69. RY*( 3) C 4 0.00055 1.73679 70. RY*( 4) C 4 0.00048 0.50249 71. RY*( 5) C 4 0.00031 0.97355 72. RY*( 6) C 4 0.00008 2.12548 73. RY*( 7) C 4 0.00003 3.24777 74. RY*( 8) C 4 0.00004 2.05422 75. RY*( 9) C 4 0.00001 1.56134 76. RY*( 10) C 4 0.00001 2.84170 77. RY*( 1) C 5 0.00726 0.90757 78. RY*( 2) C 5 0.00521 0.99019 79. RY*( 3) C 5 0.00080 0.77085 80. RY*( 4) C 5 0.00072 1.34558 81. RY*( 5) C 5 0.00064 1.54383 82. RY*( 6) C 5 0.00030 2.25141 83. RY*( 7) C 5 0.00020 1.01747 84. RY*( 8) C 5 0.00018 2.04575 85. RY*( 9) C 5 0.00005 3.50813 86. RY*( 10) C 5 0.00001 2.60130 87. RY*( 1) C 6 0.00483 1.04096 88. RY*( 2) C 6 0.00368 0.58627 89. RY*( 3) C 6 0.00055 1.70333 90. RY*( 4) C 6 0.00040 0.55472 91. RY*( 5) C 6 0.00031 1.00179 92. RY*( 6) C 6 0.00008 2.14162 93. RY*( 7) C 6 0.00005 2.53591 94. RY*( 8) C 6 0.00003 2.73327 95. RY*( 9) C 6 0.00001 1.54827 96. RY*( 10) C 6 0.00001 2.83976 97. RY*( 1) C 7 0.00399 1.04184 98. RY*( 2) C 7 0.00255 0.56866 99. RY*( 3) C 7 0.00108 1.04737 100. RY*( 4) C 7 0.00030 0.88728 101. RY*( 5) C 7 0.00029 1.17658 102. RY*( 6) C 7 0.00009 2.26210 103. RY*( 7) C 7 0.00002 3.69304 104. RY*( 8) C 7 0.00002 2.16849 105. RY*( 9) C 7 0.00002 2.07696 106. RY*( 10) C 7 0.00000 1.53012 107. RY*( 1) H 8 0.00069 0.39628 108. RY*( 1) H 9 0.00163 0.44207 109. RY*( 1) N 10 0.01312 0.92772 110. RY*( 2) N 10 0.00594 1.63319 111. RY*( 3) N 10 0.00554 1.65252 112. RY*( 4) N 10 0.00316 1.54554 113. RY*( 5) N 10 0.00129 2.14240 114. RY*( 6) N 10 0.00106 1.27126 115. RY*( 7) N 10 0.00018 1.45106 116. RY*( 8) N 10 0.00009 2.72569 117. RY*( 9) N 10 0.00001 1.15994 118. RY*( 10) N 10 0.00001 2.73700 119. RY*( 1) O 11 0.00252 0.95794 120. RY*( 2) O 11 0.00206 0.88068 121. RY*( 3) O 11 0.00078 1.50470 122. RY*( 4) O 11 0.00006 1.39590 123. RY*( 5) O 11 0.00001 3.15280 124. RY*( 6) O 11 0.00002 1.69526 125. RY*( 7) O 11 0.00001 2.18581 126. RY*( 8) O 11 0.00001 1.75091 127. RY*( 9) O 11 0.00000 1.84977 128. RY*( 10) O 11 0.00000 1.93589 129. RY*( 1) O 12 0.00176 1.41443 130. RY*( 2) O 12 0.00099 0.95313 131. RY*( 3) O 12 0.00069 0.88540 132. RY*( 4) O 12 0.00003 1.57945 133. RY*( 5) O 12 0.00000 3.28060 134. RY*( 6) O 12 0.00001 1.51509 135. RY*( 7) O 12 0.00000 1.79163 136. RY*( 8) O 12 0.00001 1.74536 137. RY*( 9) O 12 0.00001 2.06613 138. RY*( 10) O 12 0.00000 1.89690 139. RY*( 1) H 13 0.00139 0.43296 140. RY*( 1) H 14 0.00071 0.38418 141. RY*( 1) H 15 0.00099 0.37552 142. RY*( 1) H 16 0.00088 0.36183 143. RY*( 1) H 17 0.00088 0.36183 144. BD*( 1) N 1 - C 2 0.03100 0.02781 145. BD*( 1) N 1 - H 15 0.00577 0.10396 146. BD*( 1) N 1 - H 16 0.00806 0.10642 147. BD*( 1) N 1 - H 17 0.00806 0.10642 148. BD*( 1) C 2 - C 3 0.01958 0.32380 149. BD*( 1) C 2 - C 7 0.01939 0.32546 150. BD*( 2) C 2 - C 7 0.39941 -0.18653 157(v),152(v),99(g),146(v) 147(v),90(v) 151. BD*( 1) C 3 - C 4 0.01005 0.34818 152. BD*( 2) C 3 - C 4 0.28687 -0.16144 157(v),150(v),70(g),60(g) 153. BD*( 1) C 3 - H 14 0.00960 0.28178 154. BD*( 1) C 4 - C 5 0.01855 0.34949 155. BD*( 1) C 4 - H 13 0.01067 0.31663 156. BD*( 1) C 5 - C 6 0.01787 0.35107 157. BD*( 2) C 5 - C 6 0.32245 -0.15649 152(v),150(v),163(v),90(g) 83(g) 158. BD*( 1) C 5 - N 10 0.09117 0.09113 159. BD*( 1) C 6 - C 7 0.01052 0.34954 160. BD*( 1) C 6 - H 9 0.01100 0.32351 161. BD*( 1) C 7 - H 8 0.00983 0.28058 162. BD*( 1) N 10 - O 11 0.03226 0.24212 163. BD*( 2) N 10 - O 11 0.55730 -0.25914 36(v),157(v),111(g),120(g) 127(g) 164. BD*( 1) N 10 - O 12 0.09728 -0.01195 ------------------------------- Total Lewis 69.90972 ( 97.0968%) Valence non-Lewis 1.97670 ( 2.7454%) Rydberg non-Lewis 0.11358 ( 0.1578%) ------------------------------- Total unit 1 72.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-1-0\SP\RB3LYP\6-31G(d)\C6H7N2O2(1+)\AVANAARTSEN\03-Ma r-2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connect ivity\\C6H7O2N2(+1)\\1,1\N\C,1,1.52\C,2,1.4245,1,120.\C,3,1.4245,2,120 .,1,-180.,0\C,4,1.4245,3,120.,2,-0.00000085,0\C,5,1.4245,4,120.,3,0.,0 \C,2,1.4245,3,120.,4,0.00000085,0\H,7,1.09,2,120.,3,-180.,0\H,6,1.09,7 ,120.,2,-180.,0\N,5,1.52,4,120.,3,180.,0\O,10,1.258,5,120.,4,0.,0\O,10 ,1.48,5,120.,4,180.,0\H,4,1.09,3,120.,2,180.,0\H,3,1.09,4,120.,5,-180. ,0\H,1,1.07,2,109.47122063,3,-180.,0\H,1,1.07,2,109.47122063,3,-60.,0\ H,1,1.07,2,109.47122063,3,60.,0\\Version=ES64L-G16RevB.01\State=1-A'\H F=-492.3744897\RMSD=7.950e-09\Dipole=0.3015436,0.,-6.9279528\Quadrupol e=-7.3482711,-14.3401961,21.6884672,0.,1.1308951,0.\PG=CS [SG(C6H5N2O2 ),X(H2)]\\@ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 1 minutes 22.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 22.5 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 17:02:01 2019.