Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/575104/Gau-17277.inp" -scrdir="/scratch/webmo-13362/575104/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17278. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 18-Feb-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; -------------------------- C6H2O4N2 dinitrobenzyne Cs -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 N 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 O 7 B8 6 A7 1 D6 0 H 3 B9 4 A8 5 D7 0 N 2 B10 1 A9 6 D8 0 O 11 B11 2 A10 1 D9 0 O 11 B12 2 A11 1 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.40373 B2 1.41542 B3 1.37062 B4 1.25091 B5 1.40201 B6 1.47225 B7 1.22918 B8 1.22593 B9 1.08172 B10 1.47949 B11 1.227 B12 1.22873 B13 1.08226 A1 123.92356 A2 108.07373 A3 132.77537 A4 119.31644 A5 121.09547 A6 117.17991 A7 116.6015 A8 129.72536 A9 118.63125 A10 117.56189 A11 117.02929 A12 120.18136 D1 0. D2 0. D3 0. D4 180. D5 0. D6 180. D7 180. D8 180. D9 0. D10 180. D11 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.403733 3 6 0 1.174491 0.000000 2.193660 4 6 0 2.254518 0.000000 1.349768 5 6 0 2.358597 0.000000 0.103198 6 6 0 1.222453 0.000000 -0.686470 7 7 0 1.268158 0.000000 -2.158006 8 8 0 0.192667 0.000000 -2.753153 9 8 0 2.380827 0.000000 -2.672661 10 1 0 1.141973 0.000000 3.274888 11 7 0 -1.298581 0.000000 2.112662 12 8 0 -2.318121 0.000000 1.429963 13 8 0 -1.264231 0.000000 3.340916 14 1 0 -0.935546 0.000000 -0.544094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403733 0.000000 3 C 2.488287 1.415420 0.000000 4 C 2.627685 2.255164 1.370625 0.000000 5 C 2.360853 2.693394 2.402527 1.250907 0.000000 6 C 1.402010 2.421433 2.880529 2.282854 1.383618 7 N 2.503041 3.780769 4.352674 3.643815 2.510398 8 O 2.759886 4.161349 5.043306 4.591861 3.584689 9 O 3.579309 4.720734 5.013614 4.024412 2.775948 10 H 3.468284 2.192104 1.081717 2.223475 3.397026 11 N 2.479850 1.479491 2.474399 3.634078 4.172876 12 O 2.723688 2.318269 3.575133 4.573342 4.861275 13 O 3.572115 2.313214 2.695100 4.043052 4.858775 14 H 1.082259 2.160851 3.456523 3.709882 3.357136 6 7 8 9 10 6 C 0.000000 7 N 1.472246 0.000000 8 O 2.309034 1.229179 0.000000 9 O 2.299301 1.225929 2.189640 0.000000 10 H 3.962175 5.434359 6.102332 6.075203 0.000000 11 N 3.767061 4.982646 5.089202 6.036337 2.703160 12 O 4.124918 5.072960 4.878782 6.237919 3.921224 13 O 4.733227 6.054019 6.265799 7.032038 2.407110 14 H 2.162691 2.731488 2.480486 3.940702 4.347494 11 12 13 14 11 N 0.000000 12 O 1.227004 0.000000 13 O 1.228735 2.182299 0.000000 14 H 2.681444 2.410065 3.898889 0.000000 Stoichiometry C6H2N2O4 Framework group CS[SG(C6H2N2O4)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.490904 0.000000 2 6 0 -1.156831 -0.304212 0.000000 3 6 0 -1.142551 -1.719560 -0.000000 4 6 0 0.164668 -2.131616 -0.000000 5 6 0 1.250932 -1.511294 -0.000000 6 6 0 1.258160 -0.127695 -0.000000 7 7 0 2.496757 0.668160 -0.000000 8 8 0 2.378034 1.891592 0.000000 9 8 0 3.551138 0.042713 -0.000000 10 1 0 -2.052021 -2.305201 -0.000000 11 7 0 -2.476621 0.364404 0.000000 12 8 0 -2.491499 1.591318 0.000000 13 8 0 -3.469381 -0.359623 0.000000 14 1 0 -0.081528 1.570088 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1600307 0.6055148 0.4729377 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4173511460D+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 **** 8 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.5484671660D+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 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.4173511460D+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 **** 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 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 **** 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 **** There are 136 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 136 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 184 basis functions, 344 primitive gaussians, 184 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 638.3382999391 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 184 RedAO= T EigKep= 6.59D-04 NBF= 136 48 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 136 48 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') Virtual (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -639.899036003 A.U. after 17 cycles NFock= 17 Conv=0.43D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') Virtual (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21219 -19.21160 -19.20591 -19.20497 -14.60496 Alpha occ. eigenvalues -- -14.59641 -10.31244 -10.30331 -10.28909 -10.27115 Alpha occ. eigenvalues -- -10.26848 -10.26219 -1.25642 -1.24913 -1.08440 Alpha occ. eigenvalues -- -1.07788 -0.94907 -0.86276 -0.83245 -0.75154 Alpha occ. eigenvalues -- -0.73844 -0.63431 -0.61279 -0.58971 -0.56354 Alpha occ. eigenvalues -- -0.56161 -0.55613 -0.55166 -0.53147 -0.52217 Alpha occ. eigenvalues -- -0.50513 -0.46120 -0.44135 -0.35243 -0.34012 Alpha occ. eigenvalues -- -0.33322 -0.33200 -0.32641 -0.32537 -0.32393 Alpha occ. eigenvalues -- -0.31921 -0.30811 Alpha virt. eigenvalues -- -0.13393 -0.12621 -0.11250 -0.03413 -0.01792 Alpha virt. eigenvalues -- 0.07554 0.11355 0.12867 0.15776 0.16274 Alpha virt. eigenvalues -- 0.21392 0.24043 0.24716 0.24894 0.27315 Alpha virt. eigenvalues -- 0.30834 0.36386 0.40361 0.43352 0.45249 Alpha virt. eigenvalues -- 0.45312 0.45894 0.47302 0.48678 0.52299 Alpha virt. eigenvalues -- 0.52384 0.52704 0.55815 0.59790 0.60960 Alpha virt. eigenvalues -- 0.61322 0.62104 0.66155 0.67475 0.67853 Alpha virt. eigenvalues -- 0.69829 0.72237 0.72770 0.74671 0.75881 Alpha virt. eigenvalues -- 0.76247 0.77535 0.78788 0.80435 0.84763 Alpha virt. eigenvalues -- 0.89053 0.89899 0.91500 0.93278 0.94437 Alpha virt. eigenvalues -- 0.95658 0.97004 0.98263 0.98402 1.03772 Alpha virt. eigenvalues -- 1.04559 1.05836 1.08575 1.14909 1.17235 Alpha virt. eigenvalues -- 1.17877 1.23312 1.23568 1.24922 1.25885 Alpha virt. eigenvalues -- 1.28870 1.34715 1.35924 1.37042 1.38828 Alpha virt. eigenvalues -- 1.39487 1.42002 1.44275 1.47545 1.54824 Alpha virt. eigenvalues -- 1.56468 1.62182 1.64691 1.65805 1.67023 Alpha virt. eigenvalues -- 1.68961 1.70758 1.72195 1.75901 1.77056 Alpha virt. eigenvalues -- 1.77716 1.78338 1.82478 1.86410 1.88306 Alpha virt. eigenvalues -- 1.88753 1.91438 1.91773 1.96653 2.00479 Alpha virt. eigenvalues -- 2.02928 2.06538 2.08788 2.10186 2.11374 Alpha virt. eigenvalues -- 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-0.00000 0.00000 -0.00000 -0.00000 169 2S -0.00000 0.00000 -0.00001 0.00000 0.00000 170 2PX 0.00000 -0.00000 0.00001 0.00000 0.00002 171 2PY -0.00000 0.00001 -0.00002 -0.00000 0.00001 172 2PZ -0.00276 -0.00000 -0.00000 -0.00000 0.00000 173 3S 0.00000 0.00013 -0.00030 0.00005 -0.00023 174 3PX 0.00000 -0.00003 0.00012 0.00003 0.00003 175 3PY -0.00000 0.00030 -0.00042 -0.00003 -0.00015 176 3PZ -0.01743 -0.00000 -0.00000 0.00000 0.00000 177 4XX 0.00000 -0.00000 -0.00000 0.00000 0.00000 178 4YY -0.00000 -0.00000 0.00003 -0.00000 0.00001 179 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 180 4XY -0.00000 -0.00000 0.00003 -0.00000 0.00001 181 4XZ -0.00012 -0.00000 0.00000 0.00000 -0.00000 182 4YZ -0.00006 -0.00000 0.00000 0.00000 0.00000 183 14 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 184 2S -0.00000 0.00003 -0.00014 -0.00003 0.00000 166 167 168 169 170 166 4XZ 0.00004 167 4YZ 0.00000 0.00262 168 13 O 1S -0.00000 0.00000 2.08040 169 2S 0.00000 -0.00000 -0.04379 0.52367 170 2PX 0.00000 0.00000 0.00000 0.00000 0.63108 171 2PY 0.00000 -0.00000 0.00000 0.00000 0.00000 172 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 173 3S -0.00000 -0.00000 -0.04492 0.49249 0.00000 174 3PX 0.00000 0.00000 0.00000 0.00000 0.18438 175 3PY 0.00000 -0.00000 0.00000 0.00000 0.00000 176 3PZ 0.00004 -0.00023 0.00000 0.00000 0.00000 177 4XX 0.00000 -0.00000 -0.00036 -0.00499 0.00000 178 4YY 0.00000 0.00000 -0.00037 -0.00520 0.00000 179 4ZZ 0.00000 0.00000 -0.00043 -0.00412 0.00000 180 4XY 0.00000 0.00000 0.00000 -0.00000 0.00000 181 4XZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 182 4YZ 0.00000 0.00001 -0.00000 -0.00000 0.00000 183 14 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 184 2S -0.00000 0.00000 -0.00000 0.00000 0.00000 171 172 173 174 175 171 2PY 0.73234 172 2PZ 0.00000 0.62428 173 3S 0.00000 0.00000 0.89051 174 3PX 0.00000 0.00000 0.00000 0.22519 175 3PY 0.23034 0.00000 0.00000 0.00000 0.29469 176 3PZ 0.00000 0.20989 0.00000 0.00000 0.00000 177 4XX 0.00000 0.00000 -0.01561 0.00000 0.00000 178 4YY 0.00000 0.00000 -0.01196 0.00000 0.00000 179 4ZZ 0.00000 0.00000 -0.00448 0.00000 0.00000 180 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 182 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 14 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 184 2S 0.00000 0.00000 0.00002 0.00006 0.00006 176 177 178 179 180 176 3PZ 0.28459 177 4XX 0.00000 0.00326 178 4YY 0.00000 -0.00010 0.00189 179 4ZZ 0.00000 -0.00009 0.00008 0.00036 180 4XY 0.00000 -0.00000 0.00000 0.00000 0.00212 181 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 182 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 183 14 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 184 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 181 182 183 184 181 4XZ 0.00191 182 4YZ 0.00000 0.00074 183 14 H 1S -0.00000 0.00000 0.20801 184 2S 0.00000 -0.00000 0.07674 0.09557 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.71712 3 2PX 0.74170 4 2PY 0.79275 5 2PZ 0.54176 6 3S 0.52886 7 3PX 0.23885 8 3PY 0.21235 9 3PZ 0.37741 10 4XX 0.00164 11 4YY 0.01352 12 4ZZ -0.02475 13 4XY 0.01093 14 4XZ 0.00662 15 4YZ 0.00253 16 2 C 1S 1.99181 17 2S 0.72619 18 2PX 0.67380 19 2PY 0.74031 20 2PZ 0.63740 21 3S 0.43809 22 3PX 0.07229 23 3PY 0.03426 24 3PZ 0.42201 25 4XX 0.00762 26 4YY 0.00394 27 4ZZ -0.02369 28 4XY 0.01747 29 4XZ 0.00505 30 4YZ 0.00656 31 3 C 1S 1.99192 32 2S 0.72002 33 2PX 0.76983 34 2PY 0.73396 35 2PZ 0.55829 36 3S 0.53901 37 3PX 0.17544 38 3PY 0.25567 39 3PZ 0.38505 40 4XX 0.01298 41 4YY 0.00328 42 4ZZ -0.02503 43 4XY 0.01276 44 4XZ 0.00459 45 4YZ 0.00494 46 4 C 1S 1.99205 47 2S 0.71998 48 2PX 0.79295 49 2PY 0.61280 50 2PZ 0.61137 51 3S 0.50987 52 3PX 0.06221 53 3PY 0.27542 54 3PZ 0.37474 55 4XX 0.01072 56 4YY -0.01714 57 4ZZ -0.02343 58 4XY 0.01141 59 4XZ 0.00783 60 4YZ 0.00273 61 5 C 1S 1.99202 62 2S 0.70520 63 2PX 0.79775 64 2PY 0.67878 65 2PZ 0.55009 66 3S 0.54773 67 3PX 0.19188 68 3PY 0.21181 69 3PZ 0.31742 70 4XX -0.00862 71 4YY 0.00610 72 4ZZ -0.02240 73 4XY 0.00818 74 4XZ 0.00589 75 4YZ 0.00620 76 6 C 1S 1.99184 77 2S 0.72520 78 2PX 0.69838 79 2PY 0.70534 80 2PZ 0.64197 81 3S 0.44098 82 3PX 0.08847 83 3PY 0.04483 84 3PZ 0.41796 85 4XX 0.00613 86 4YY 0.00285 87 4ZZ -0.02424 88 4XY 0.02407 89 4XZ 0.00559 90 4YZ 0.00627 91 7 N 1S 1.99197 92 2S 0.82088 93 2PX 0.83305 94 2PY 0.82121 95 2PZ 0.74265 96 3S 0.59645 97 3PX 0.18116 98 3PY 0.08492 99 3PZ 0.40901 100 4XX 0.01870 101 4YY 0.02293 102 4ZZ -0.02620 103 4XY 0.05657 104 4XZ 0.01647 105 4YZ 0.02866 106 8 O 1S 1.99276 107 2S 0.92649 108 2PX 1.16368 109 2PY 0.79178 110 2PZ 0.87556 111 3S 1.07410 112 3PX 0.67243 113 3PY 0.33053 114 3PZ 0.54399 115 4XX -0.01481 116 4YY 0.01532 117 4ZZ -0.01034 118 4XY 0.00827 119 4XZ 0.00018 120 4YZ 0.01202 121 9 O 1S 1.99278 122 2S 0.92841 123 2PX 0.89396 124 2PY 1.06706 125 2PZ 0.86740 126 3S 1.07211 127 3PX 0.41246 128 3PY 0.58487 129 3PZ 0.53596 130 4XX 0.00520 131 4YY -0.00958 132 4ZZ -0.00988 133 4XY 0.01318 134 4XZ 0.00939 135 4YZ 0.00300 136 10 H 1S 0.51738 137 2S 0.26302 138 11 N 1S 1.99197 139 2S 0.82200 140 2PX 0.83340 141 2PY 0.81800 142 2PZ 0.74162 143 3S 0.58781 144 3PX 0.20322 145 3PY 0.07546 146 3PZ 0.40946 147 4XX 0.01918 148 4YY 0.02583 149 4ZZ -0.02603 150 4XY 0.05383 151 4XZ 0.01432 152 4YZ 0.03106 153 12 O 1S 1.99275 154 2S 0.92727 155 2PX 1.16960 156 2PY 0.78849 157 2PZ 0.87322 158 3S 1.07359 159 3PX 0.66881 160 3PY 0.32735 161 3PZ 0.54014 162 4XX -0.01480 163 4YY 0.01587 164 4ZZ -0.01023 165 4XY 0.00791 166 4XZ 0.00017 167 4YZ 0.01216 168 13 O 1S 1.99276 169 2S 0.92625 170 2PX 0.92349 171 2PY 1.03264 172 2PZ 0.87647 173 3S 1.07258 174 3PX 0.44188 175 3PY 0.55835 176 3PZ 0.54459 177 4XX 0.00206 178 4YY -0.00692 179 4ZZ -0.01040 180 4XY 0.01375 181 4XZ 0.00836 182 4YZ 0.00385 183 14 H 1S 0.51297 184 2S 0.25053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.246927 0.433804 -0.085662 -0.074171 -0.103813 0.445374 2 C 0.433804 5.000241 0.498507 -0.021783 -0.046918 -0.022096 3 C -0.085662 0.498507 5.036400 0.460926 -0.054645 -0.032331 4 C -0.074171 -0.021783 0.460926 4.977720 0.630133 -0.015696 5 C -0.103813 -0.046918 -0.054645 0.630133 5.061768 0.520003 6 C 0.445374 -0.022096 -0.032331 -0.015696 0.520003 4.984429 7 N -0.043686 0.003162 -0.000058 0.007271 -0.050226 0.121736 8 O 0.007919 0.001493 0.000001 -0.000014 0.005478 -0.101855 9 O 0.006718 0.000066 -0.000032 0.001992 0.014870 -0.102765 10 H 0.003827 -0.032024 0.344068 -0.030484 0.004496 0.000063 11 N -0.024260 0.158812 -0.039095 0.005623 0.000943 0.003964 12 O 0.001240 -0.096241 0.006784 -0.000072 -0.000039 0.001435 13 O 0.007033 -0.100007 0.003309 0.001638 0.000000 -0.000023 14 H 0.331965 -0.023899 0.004535 0.000433 0.005981 -0.026612 7 8 9 10 11 12 1 C -0.043686 0.007919 0.006718 0.003827 -0.024260 0.001240 2 C 0.003162 0.001493 0.000066 -0.032024 0.158812 -0.096241 3 C -0.000058 0.000001 -0.000032 0.344068 -0.039095 0.006784 4 C 0.007271 -0.000014 0.001992 -0.030484 0.005623 -0.000072 5 C -0.050226 0.005478 0.014870 0.004496 0.000943 -0.000039 6 C 0.121736 -0.101855 -0.102765 0.000063 0.003964 0.001435 7 N 5.965071 0.295984 0.306704 0.000006 -0.000025 -0.000005 8 O 0.295984 8.254718 -0.095943 -0.000000 -0.000004 0.000001 9 O 0.306704 -0.095943 8.234601 -0.000000 0.000000 0.000000 10 H 0.000006 -0.000000 -0.000000 0.483590 -0.007742 0.000113 11 N -0.000025 -0.000004 0.000000 -0.007742 5.920953 0.294734 12 O -0.000005 0.000001 0.000000 0.000113 0.294734 8.249934 13 O -0.000000 -0.000000 -0.000000 0.014532 0.294924 -0.100408 14 H -0.007493 0.014187 0.000103 -0.000047 -0.007694 0.014837 13 14 1 C 0.007033 0.331965 2 C -0.100007 -0.023899 3 C 0.003309 0.004535 4 C 0.001638 0.000433 5 C 0.000000 0.005981 6 C -0.000023 -0.026612 7 N -0.000000 -0.007493 8 O -0.000000 0.014187 9 O -0.000000 0.000103 10 H 0.014532 -0.000047 11 N 0.294924 -0.007694 12 O -0.100408 0.014837 13 O 8.258547 0.000157 14 H 0.000157 0.457051 Mulliken charges: 1 1 C -0.153216 2 C 0.246881 3 C -0.142709 4 C 0.056482 5 C 0.011967 6 C 0.224374 7 N 0.401558 8 O -0.381967 9 O -0.366314 10 H 0.219601 11 N 0.398865 12 O -0.372313 13 O -0.379705 14 H 0.236495 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083279 2 C 0.246881 3 C 0.076893 4 C 0.056482 5 C 0.011967 6 C 0.224374 7 N 0.401558 8 O -0.381967 9 O -0.366314 11 N 0.398865 12 O -0.372313 13 O -0.379705 Electronic spatial extent (au): = 2088.9716 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1088 Y= -3.0133 Z= -0.0000 Tot= 3.2108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.8431 YY= -65.5204 ZZ= -62.9494 XY= 2.1172 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4055 YY= 5.9172 ZZ= 8.4882 XY= 2.1172 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3634 YYY= -3.1131 ZZZ= 0.0000 XYY= -10.9978 XXY= -10.3174 XXZ= -0.0000 XZZ= -0.2267 YZZ= 8.1353 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2138.7183 YYYY= -610.5278 ZZZZ= -54.5660 XXXY= -49.1867 XXXZ= 0.0000 YYYX= -35.7113 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -433.3465 XXZZ= -294.7822 YYZZ= -113.2822 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -16.0837 N-N= 6.383382999391D+02 E-N=-2.771526565154D+03 KE= 6.343139343674D+02 Symmetry A' KE= 6.102054191022D+02 Symmetry A" KE= 2.410851526528D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.212192 29.030127 2 O -19.211603 29.030311 3 O -19.205914 29.030641 4 O -19.204965 29.030416 5 O -14.604961 21.965182 6 O -14.596411 21.964845 7 O -10.312438 15.882562 8 O -10.303308 15.881287 9 O -10.289094 15.881581 10 O -10.271146 15.875371 11 O -10.268484 15.880435 12 O -10.262186 15.881274 13 O -1.256416 2.514939 14 O -1.249133 2.516866 15 O -1.084396 2.819050 16 O -1.077876 2.821133 17 O -0.949067 1.602608 18 O -0.862757 1.872126 19 O -0.832451 1.865383 20 O -0.751542 1.956390 21 O -0.738439 2.064967 22 O -0.634315 1.932329 23 O -0.612788 2.395940 24 O -0.589707 2.055672 25 O -0.563536 1.723530 26 O -0.561606 2.031081 27 O -0.556131 1.752471 28 O -0.551658 2.022295 29 O -0.531468 2.498040 30 O -0.522171 1.839369 31 O -0.505133 2.096000 32 O -0.461202 1.435684 33 O -0.441348 1.118870 34 O -0.352430 1.989836 35 O -0.340117 2.282497 36 O -0.333220 2.173668 37 O -0.332005 2.352628 38 O -0.326411 1.459335 39 O -0.325367 2.367833 40 O -0.323928 1.543886 41 O -0.319214 2.471166 42 O -0.308110 2.247342 43 V -0.133933 1.652832 44 V -0.126208 2.057724 45 V -0.112498 2.338956 46 V -0.034130 2.075267 47 V -0.017922 2.057046 48 V 0.075544 1.919016 49 V 0.113551 1.839390 50 V 0.128670 1.922203 51 V 0.157764 1.903756 52 V 0.162738 2.854882 53 V 0.213923 2.025973 54 V 0.240428 2.697782 55 V 0.247157 3.151832 56 V 0.248942 2.972199 57 V 0.273151 2.406713 58 V 0.308342 3.069845 59 V 0.363863 1.757842 60 V 0.403609 2.060189 61 V 0.433518 3.169671 62 V 0.452490 1.963751 63 V 0.453115 1.819993 64 V 0.458943 2.540894 65 V 0.473017 2.368792 66 V 0.486781 2.313700 67 V 0.522989 2.143408 68 V 0.523840 2.103076 69 V 0.527044 2.037827 70 V 0.558150 2.270836 71 V 0.597903 2.249117 72 V 0.609599 2.129596 73 V 0.613219 2.279683 74 V 0.621043 2.823961 75 V 0.661545 2.488395 76 V 0.674746 2.371593 77 V 0.678530 2.704015 78 V 0.698290 2.555100 79 V 0.722370 2.206715 80 V 0.727697 2.439605 81 V 0.746714 2.651206 82 V 0.758806 2.608502 83 V 0.762465 2.614319 84 V 0.775350 2.608380 85 V 0.787885 2.670570 86 V 0.804347 2.432702 87 V 0.847632 2.497383 88 V 0.890533 2.538382 89 V 0.898994 2.500838 90 V 0.915002 3.414954 91 V 0.932777 3.394510 92 V 0.944373 2.698647 93 V 0.956577 2.986981 94 V 0.970039 3.216822 95 V 0.982630 2.782832 96 V 0.984016 3.183267 97 V 1.037719 2.760286 98 V 1.045586 2.545272 99 V 1.058363 2.773181 100 V 1.085750 2.646911 101 V 1.149093 2.748782 102 V 1.172352 2.880425 103 V 1.178769 2.414377 104 V 1.233116 2.460931 105 V 1.235679 2.824855 106 V 1.249220 2.470818 107 V 1.258853 2.732867 108 V 1.288702 2.589076 109 V 1.347150 2.647974 110 V 1.359239 2.589272 111 V 1.370424 2.697477 112 V 1.388277 2.798321 113 V 1.394870 2.705984 114 V 1.420018 2.711542 115 V 1.442753 2.730811 116 V 1.475445 2.726551 117 V 1.548240 3.006307 118 V 1.564680 3.065712 119 V 1.621819 3.065372 120 V 1.646910 3.172368 121 V 1.658045 3.265775 122 V 1.670230 2.805329 123 V 1.689606 2.815363 124 V 1.707583 3.275183 125 V 1.721946 3.184701 126 V 1.759010 3.116118 127 V 1.770562 3.093238 128 V 1.777157 2.847766 129 V 1.783379 2.845618 130 V 1.824782 3.134270 131 V 1.864100 3.350764 132 V 1.883065 3.116925 133 V 1.887526 3.113728 134 V 1.914382 3.180531 135 V 1.917732 3.142211 136 V 1.966534 3.668798 137 V 2.004794 3.531794 138 V 2.029281 3.673178 139 V 2.065380 3.727125 140 V 2.087876 3.572353 141 V 2.101856 3.385038 142 V 2.113737 3.560127 143 V 2.129415 3.430026 144 V 2.150427 3.746994 145 V 2.174430 3.506576 146 V 2.211881 3.723322 147 V 2.254632 3.539535 148 V 2.303455 3.650581 149 V 2.308135 3.904844 150 V 2.354209 3.927372 151 V 2.423275 3.982456 152 V 2.449222 3.764679 153 V 2.503276 3.835764 154 V 2.506455 4.432834 155 V 2.520126 4.420662 156 V 2.594945 3.929523 157 V 2.599875 4.459317 158 V 2.651873 3.971565 159 V 2.673367 4.451665 160 V 2.702266 4.459555 161 V 2.717149 4.081708 162 V 2.801839 4.695150 163 V 2.850033 4.969445 164 V 2.863861 5.323961 165 V 2.872807 5.224173 166 V 2.874894 4.936711 167 V 2.932910 4.916441 168 V 2.990317 4.912858 169 V 3.090339 5.020823 170 V 3.103798 5.079806 171 V 3.171858 5.220378 172 V 3.378369 5.483356 173 V 3.653427 10.040408 174 V 3.749417 10.154699 175 V 3.819869 10.004834 176 V 3.908577 10.421467 177 V 3.933998 10.334239 178 V 3.991243 10.559365 179 V 4.033885 10.155204 180 V 4.063981 10.145613 181 V 4.084669 10.167579 182 V 4.308529 10.232037 183 V 4.349506 10.182617 184 V 4.656486 10.358201 Total kinetic energy from orbitals= 6.343139343674D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/575104/Gau-17278.EIn" output file "/scratch/webmo-13362/575104/Gau-17278.EOu" message file "/scratch/webmo-13362/575104/Gau-17278.EMs" fchk file "/scratch/webmo-13362/575104/Gau-17278.EFC" mat. el file "/scratch/webmo-13362/575104/Gau-17278.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/575104/Gau-17278.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 52 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 52 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 52 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 140 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 140 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 140 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 156 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 14 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 28 to matrix element file. Write BOND TYPES from file 0 offset 0 length 28 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 14 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 14 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 14 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 14 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 14 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 56 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 14 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 14 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 14 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 14 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 14 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 14 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 14 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 14 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 42 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 42 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 17020 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 17020 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 17020 length 17020 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 17020 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 33856 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 51060 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 184 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 33856 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 17020 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 17020 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 17020 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 17020 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C6H2O4N2 dinitrobenzyne Cs NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.26846 2 C 1 s Val( 2s) 0.98220 -0.16364 3 C 1 s Ryd( 3s) 0.00118 1.11482 4 C 1 s Ryd( 4s) 0.00008 4.09633 5 C 1 px Val( 2p) 1.03899 -0.07059 6 C 1 px Ryd( 3p) 0.00523 0.76011 7 C 1 py Val( 2p) 1.23757 -0.12071 8 C 1 py Ryd( 3p) 0.00473 1.10123 9 C 1 pz Val( 2p) 0.91983 -0.16826 10 C 1 pz Ryd( 3p) 0.00073 0.57681 11 C 1 dxy Ryd( 3d) 0.00092 2.35062 12 C 1 dxz Ryd( 3d) 0.00054 1.85659 13 C 1 dyz Ryd( 3d) 0.00047 1.73596 14 C 1 dx2y2 Ryd( 3d) 0.00084 2.31878 15 C 1 dz2 Ryd( 3d) 0.00082 2.21345 16 C 2 s Cor( 1s) 2.00000 -10.30327 17 C 2 s Val( 2s) 0.90554 -0.17366 18 C 2 s Ryd( 3s) 0.00142 0.95304 19 C 2 s Ryd( 4s) 0.00009 4.11298 20 C 2 px Val( 2p) 0.91315 -0.08750 21 C 2 px Ryd( 3p) 0.00524 0.94716 22 C 2 py Val( 2p) 1.02123 -0.09000 23 C 2 py Ryd( 3p) 0.00703 1.02409 24 C 2 pz Val( 2p) 1.07479 -0.19040 25 C 2 pz Ryd( 3p) 0.00072 0.60748 26 C 2 dxy Ryd( 3d) 0.00130 2.41860 27 C 2 dxz Ryd( 3d) 0.00050 1.85545 28 C 2 dyz Ryd( 3d) 0.00070 1.85972 29 C 2 dx2y2 Ryd( 3d) 0.00102 2.42561 30 C 2 dz2 Ryd( 3d) 0.00061 2.26347 31 C 3 s Cor( 1s) 2.00000 -10.28906 32 C 3 s Val( 2s) 1.00241 -0.18088 33 C 3 s Ryd( 3s) 0.00105 1.06332 34 C 3 s Ryd( 4s) 0.00005 4.06686 35 C 3 px Val( 2p) 1.18225 -0.11338 36 C 3 px Ryd( 3p) 0.00523 0.97457 37 C 3 py Val( 2p) 1.08399 -0.10435 38 C 3 py Ryd( 3p) 0.00483 0.67713 39 C 3 pz Val( 2p) 0.95148 -0.18020 40 C 3 pz Ryd( 3p) 0.00071 0.55633 41 C 3 dxy Ryd( 3d) 0.00108 2.26786 42 C 3 dxz Ryd( 3d) 0.00067 1.80353 43 C 3 dyz Ryd( 3d) 0.00053 1.80700 44 C 3 dx2y2 Ryd( 3d) 0.00107 2.35706 45 C 3 dz2 Ryd( 3d) 0.00079 2.21355 46 C 4 s Cor( 1s) 2.00000 -10.27104 47 C 4 s Val( 2s) 0.94417 -0.12405 48 C 4 s Ryd( 3s) 0.00139 1.21680 49 C 4 s Ryd( 4s) 0.00008 3.95599 50 C 4 px Val( 2p) 1.05836 0.00137 51 C 4 px Ryd( 3p) 0.00503 0.76439 52 C 4 py Val( 2p) 0.89254 -0.13256 53 C 4 py Ryd( 3p) 0.00288 0.59368 54 C 4 pz Val( 2p) 0.98638 -0.14834 55 C 4 pz Ryd( 3p) 0.00038 0.57807 56 C 4 dxy Ryd( 3d) 0.00091 2.40585 57 C 4 dxz Ryd( 3d) 0.00070 1.98653 58 C 4 dyz Ryd( 3d) 0.00062 1.75856 59 C 4 dx2y2 Ryd( 3d) 0.00123 2.35959 60 C 4 dz2 Ryd( 3d) 0.00060 2.17065 61 C 5 s Cor( 1s) 2.00000 -10.26224 62 C 5 s Val( 2s) 0.96753 -0.11098 63 C 5 s Ryd( 3s) 0.00209 1.21652 64 C 5 s Ryd( 4s) 0.00003 4.04473 65 C 5 px Val( 2p) 1.11380 -0.09498 66 C 5 px Ryd( 3p) 0.00427 0.64499 67 C 5 py Val( 2p) 0.97153 -0.03102 68 C 5 py Ryd( 3p) 0.00472 0.69634 69 C 5 pz Val( 2p) 0.87763 -0.13169 70 C 5 pz Ryd( 3p) 0.00056 0.59120 71 C 5 dxy Ryd( 3d) 0.00107 2.33717 72 C 5 dxz Ryd( 3d) 0.00103 1.86686 73 C 5 dyz Ryd( 3d) 0.00055 1.87158 74 C 5 dx2y2 Ryd( 3d) 0.00170 2.39018 75 C 5 dz2 Ryd( 3d) 0.00084 2.16780 76 C 6 s Cor( 1s) 2.00000 -10.31241 77 C 6 s Val( 2s) 0.91158 -0.16709 78 C 6 s Ryd( 3s) 0.00181 0.93929 79 C 6 s Ryd( 4s) 0.00011 4.10929 80 C 6 px Val( 2p) 0.95202 -0.08966 81 C 6 px Ryd( 3p) 0.00590 0.89778 82 C 6 py Val( 2p) 1.01199 -0.09543 83 C 6 py Ryd( 3p) 0.00873 0.99577 84 C 6 pz Val( 2p) 1.07726 -0.19007 85 C 6 pz Ryd( 3p) 0.00084 0.61147 86 C 6 dxy Ryd( 3d) 0.00197 2.41104 87 C 6 dxz Ryd( 3d) 0.00058 1.86439 88 C 6 dyz Ryd( 3d) 0.00066 1.88341 89 C 6 dx2y2 Ryd( 3d) 0.00102 2.48883 90 C 6 dz2 Ryd( 3d) 0.00058 2.28121 91 N 7 s Cor( 1s) 2.00000 -14.59637 92 N 7 s Val( 2s) 1.09212 -0.47074 93 N 7 s Ryd( 3s) 0.00489 1.47247 94 N 7 s Ryd( 4s) 0.00045 3.60315 95 N 7 px Val( 2p) 1.12680 -0.26980 96 N 7 px Ryd( 3p) 0.01194 0.97073 97 N 7 py Val( 2p) 1.04322 -0.24572 98 N 7 py Ryd( 3p) 0.01486 1.07210 99 N 7 pz Val( 2p) 1.17626 -0.33863 100 N 7 pz Ryd( 3p) 0.00107 0.71358 101 N 7 dxy Ryd( 3d) 0.00556 2.44253 102 N 7 dxz Ryd( 3d) 0.00230 1.86154 103 N 7 dyz Ryd( 3d) 0.00425 1.93987 104 N 7 dx2y2 Ryd( 3d) 0.00463 2.42641 105 N 7 dz2 Ryd( 3d) 0.00055 2.20372 106 O 8 s Cor( 1s) 2.00000 -19.20479 107 O 8 s Val( 2s) 1.75247 -0.74294 108 O 8 s Ryd( 3s) 0.00154 1.77115 109 O 8 s Ryd( 4s) 0.00004 3.28397 110 O 8 px Val( 2p) 1.88518 -0.30928 111 O 8 px Ryd( 3p) 0.00239 1.09155 112 O 8 py Val( 2p) 1.28249 -0.26237 113 O 8 py Ryd( 3p) 0.00040 1.15191 114 O 8 pz Val( 2p) 1.43379 -0.29510 115 O 8 pz Ryd( 3p) 0.00165 0.95397 116 O 8 dxy Ryd( 3d) 0.00319 2.25510 117 O 8 dxz Ryd( 3d) 0.00003 1.78608 118 O 8 dyz Ryd( 3d) 0.00365 2.05230 119 O 8 dx2y2 Ryd( 3d) 0.00302 2.45286 120 O 8 dz2 Ryd( 3d) 0.00091 2.03551 121 O 9 s Cor( 1s) 2.00000 -19.20573 122 O 9 s Val( 2s) 1.75084 -0.74071 123 O 9 s Ryd( 3s) 0.00155 1.75701 124 O 9 s Ryd( 4s) 0.00003 3.29597 125 O 9 px Val( 2p) 1.44316 -0.27389 126 O 9 px Ryd( 3p) 0.00072 1.13114 127 O 9 py Val( 2p) 1.72166 -0.29504 128 O 9 py Ryd( 3p) 0.00209 1.08103 129 O 9 pz Val( 2p) 1.41713 -0.29360 130 O 9 pz Ryd( 3p) 0.00168 0.95481 131 O 9 dxy Ryd( 3d) 0.00322 2.40468 132 O 9 dxz Ryd( 3d) 0.00294 1.98228 133 O 9 dyz Ryd( 3d) 0.00078 1.85957 134 O 9 dx2y2 Ryd( 3d) 0.00306 2.30791 135 O 9 dz2 Ryd( 3d) 0.00091 2.03511 136 H 10 s Val( 1s) 0.70255 0.07740 137 H 10 s Ryd( 2s) 0.00127 0.54356 138 N 11 s Cor( 1s) 2.00000 -14.60492 139 N 11 s Val( 2s) 1.09136 -0.47819 140 N 11 s Ryd( 3s) 0.00466 1.45575 141 N 11 s Ryd( 4s) 0.00043 3.57477 142 N 11 px Val( 2p) 1.14187 -0.28217 143 N 11 px Ryd( 3p) 0.01159 0.95046 144 N 11 py Val( 2p) 1.02629 -0.24898 145 N 11 py Ryd( 3p) 0.01555 1.08438 146 N 11 pz Val( 2p) 1.17520 -0.34614 147 N 11 pz Ryd( 3p) 0.00091 0.70223 148 N 11 dxy Ryd( 3d) 0.00530 2.42768 149 N 11 dxz Ryd( 3d) 0.00196 1.83483 150 N 11 dyz Ryd( 3d) 0.00464 1.94758 151 N 11 dx2y2 Ryd( 3d) 0.00483 2.42383 152 N 11 dz2 Ryd( 3d) 0.00057 2.19375 153 O 12 s Cor( 1s) 2.00000 -19.21201 154 O 12 s Val( 2s) 1.75064 -0.74851 155 O 12 s Ryd( 3s) 0.00160 1.77368 156 O 12 s Ryd( 4s) 0.00004 3.27420 157 O 12 px Val( 2p) 1.88892 -0.31624 158 O 12 px Ryd( 3p) 0.00239 1.09611 159 O 12 py Val( 2p) 1.27607 -0.26869 160 O 12 py Ryd( 3p) 0.00045 1.15324 161 O 12 pz Val( 2p) 1.42723 -0.30155 162 O 12 pz Ryd( 3p) 0.00167 0.94771 163 O 12 dxy Ryd( 3d) 0.00315 2.24334 164 O 12 dxz Ryd( 3d) 0.00006 1.77539 165 O 12 dyz Ryd( 3d) 0.00366 2.04765 166 O 12 dx2y2 Ryd( 3d) 0.00311 2.45179 167 O 12 dz2 Ryd( 3d) 0.00092 2.03153 168 O 13 s Cor( 1s) 2.00000 -19.21142 169 O 13 s Val( 2s) 1.75150 -0.74974 170 O 13 s Ryd( 3s) 0.00160 1.75391 171 O 13 s Ryd( 4s) 0.00004 3.26621 172 O 13 px Val( 2p) 1.49526 -0.28627 173 O 13 px Ryd( 3p) 0.00083 1.14493 174 O 13 py Val( 2p) 1.67266 -0.30004 175 O 13 py Ryd( 3p) 0.00198 1.09999 176 O 13 pz Val( 2p) 1.43493 -0.30228 177 O 13 pz Ryd( 3p) 0.00166 0.94621 178 O 13 dxy Ryd( 3d) 0.00319 2.42563 179 O 13 dxz Ryd( 3d) 0.00269 1.94903 180 O 13 dyz Ryd( 3d) 0.00101 1.87267 181 O 13 dx2y2 Ryd( 3d) 0.00302 2.26658 182 O 13 dz2 Ryd( 3d) 0.00092 2.03071 183 H 14 s Val( 1s) 0.68738 0.09295 184 H 14 s Ryd( 2s) 0.00177 0.59123 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.19411 2.00000 4.17858 0.01553 6.19411 C 2 0.06666 2.00000 3.91472 0.01863 5.93334 C 3 -0.23615 2.00000 4.22013 0.01602 6.23615 C 4 0.10473 2.00000 3.88145 0.01382 5.89527 C 5 0.05264 2.00000 3.93050 0.01687 5.94736 C 6 0.02497 2.00000 3.95284 0.02219 5.97503 N 7 0.51113 2.00000 4.43839 0.05048 6.48887 O 8 -0.37075 2.00000 6.35393 0.01682 8.37075 O 9 -0.34977 2.00000 6.33279 0.01698 8.34977 H 10 0.29617 0.00000 0.70255 0.00127 0.70383 N 11 0.51483 2.00000 4.43472 0.05045 6.48517 O 12 -0.35993 2.00000 6.34286 0.01707 8.35993 O 13 -0.37128 2.00000 6.35435 0.01693 8.37128 H 14 0.31085 0.00000 0.68738 0.00177 0.68915 ==================================================================== * Total * 0.00000 23.99997 59.72520 0.27483 84.00000 Natural Population --------------------------------------------------------- Core 23.99997 ( 99.9999% of 24) Valence 59.72520 ( 99.5420% of 60) Natural Minimal Basis 83.72517 ( 99.6728% of 84) Natural Rydberg Basis 0.27483 ( 0.3272% of 84) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.98)2p( 3.20)3p( 0.01) C 2 [core]2s( 0.91)2p( 3.01)3p( 0.01) C 3 [core]2s( 1.00)2p( 3.22)3p( 0.01) C 4 [core]2s( 0.94)2p( 2.94)3p( 0.01) C 5 [core]2s( 0.97)2p( 2.96)3p( 0.01)3d( 0.01) C 6 [core]2s( 0.91)2p( 3.04)3p( 0.02) N 7 [core]2s( 1.09)2p( 3.35)3p( 0.03)3d( 0.02) O 8 [core]2s( 1.75)2p( 4.60)3d( 0.01) O 9 [core]2s( 1.75)2p( 4.58)3d( 0.01) H 10 1s( 0.70) N 11 [core]2s( 1.09)2p( 3.34)3p( 0.03)3d( 0.02) O 12 [core]2s( 1.75)2p( 4.59)3d( 0.01) O 13 [core]2s( 1.75)2p( 4.60)3d( 0.01) H 14 1s( 0.69) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 77.74039 6.25961 12 18 0 12 9 8 2 2 1.89 78.64193 5.35807 12 17 0 13 5 7 3 2 1.66 79.22841 4.77159 12 18 0 12 4 7 4 2 1.65 79.81049 4.18951 12 19 0 11 3 7 5 2 1.64 80.46407 3.53593 12 20 0 10 2 7 6 2 1.63 80.46407 3.53593 12 20 0 10 2 7 7 2 1.60 80.46407 3.53593 12 20 0 10 2 7 8 2 1.57 80.46407 3.53593 12 20 0 10 2 7 9 2 1.64 80.46407 3.53593 12 20 0 10 2 7 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 23.99997 (100.000% of 24) Valence Lewis 56.46410 ( 94.107% of 60) ================== ============================= Total Lewis 80.46407 ( 95.791% of 84) ----------------------------------------------------- Valence non-Lewis 3.35695 ( 3.996% of 84) Rydberg non-Lewis 0.17898 ( 0.213% of 84) ================== ============================= Total non-Lewis 3.53593 ( 4.209% of 84) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) N 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) O 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) O 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) N 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) O 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1) O 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.17709) LP ( 1) N 7 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 0.9996 -0.0234 0.0000 0.0108 0.0064 0.0000 0.0000 14. (1.98116) LP ( 1) O 8 s( 75.32%)p 0.33( 24.66%)d 0.00( 0.02%) 0.0000 0.8678 0.0083 -0.0002 -0.0105 0.0000 0.4965 -0.0031 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0108 0.0082 15. (1.89559) LP ( 2) O 8 s( 0.14%)p99.99( 99.71%)d 1.16( 0.16%) 0.0000 0.0366 0.0048 -0.0014 -0.9949 -0.0100 -0.0850 -0.0010 0.0000 0.0000 0.0394 0.0000 0.0000 -0.0046 -0.0024 16. (1.98111) LP ( 1) O 9 s( 75.16%)p 0.33( 24.82%)d 0.00( 0.02%) 0.0000 0.8669 0.0085 -0.0003 0.4457 -0.0022 -0.2225 0.0017 0.0000 0.0000 0.0085 0.0000 0.0000 -0.0065 0.0085 17. (1.89129) LP ( 2) O 9 s( 0.13%)p99.99( 99.71%)d 1.24( 0.16%) 0.0000 0.0358 0.0038 -0.0011 -0.5008 -0.0055 -0.8639 -0.0078 0.0000 0.0000 0.0211 0.0000 0.0000 0.0341 -0.0017 18. (1.17598) LP ( 1) N 11 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 -0.0224 0.0000 -0.0115 0.0059 0.0000 0.0000 19. (1.98028) LP ( 1) O 12 s( 75.30%)p 0.33( 24.69%)d 0.00( 0.02%) 0.0000 0.8677 0.0086 -0.0003 -0.0227 0.0006 0.4963 -0.0032 0.0000 0.0000 0.0016 0.0000 0.0000 0.0107 0.0082 20. (1.89219) LP ( 2) O 12 s( 0.03%)p99.99( 99.81%)d 5.38( 0.16%) 0.0000 0.0165 0.0048 -0.0014 0.9989 0.0102 0.0168 0.0002 0.0000 0.0000 -0.0398 0.0000 0.0000 0.0041 -0.0024 21. (1.98075) LP ( 1) O 13 s( 75.27%)p 0.33( 24.71%)d 0.00( 0.02%) 0.0000 0.8676 0.0085 -0.0002 -0.4189 0.0031 -0.2677 0.0013 0.0000 0.0000 -0.0096 0.0000 0.0000 -0.0052 0.0081 22. (1.89448) LP ( 2) O 13 s( 0.09%)p99.99( 99.75%)d 1.78( 0.16%) 0.0000 0.0293 0.0051 -0.0015 0.5801 0.0059 -0.8130 -0.0084 0.0000 0.0000 -0.0154 0.0000 0.0000 0.0365 -0.0026 23. (1.97735) BD ( 1) C 1- C 2 ( 49.20%) 0.7014* C 1 s( 34.75%)p 1.88( 65.18%)d 0.00( 0.07%) 0.0000 0.5893 -0.0117 -0.0019 -0.6745 -0.0178 -0.4430 0.0157 0.0000 0.0000 0.0205 0.0000 0.0000 0.0051 -0.0174 ( 50.80%) 0.7127* C 2 s( 38.39%)p 1.60( 61.56%)d 0.00( 0.05%) 0.0000 0.6196 -0.0033 -0.0011 0.6353 -0.0109 0.4601 0.0146 0.0000 0.0000 0.0177 0.0000 0.0000 0.0039 -0.0125 24. (1.96732) BD ( 1) C 1- C 6 ( 49.41%) 0.7029* C 1 s( 34.73%)p 1.88( 65.20%)d 0.00( 0.07%) 0.0000 0.5892 -0.0101 -0.0022 0.7346 0.0159 -0.3344 0.0177 0.0000 0.0000 -0.0175 0.0000 0.0000 0.0110 -0.0169 ( 50.59%) 0.7113* C 6 s( 39.89%)p 1.51( 60.06%)d 0.00( 0.05%) 0.0000 0.6316 -0.0010 -0.0010 -0.6840 0.0093 0.3638 0.0192 0.0000 0.0000 -0.0161 0.0000 0.0000 0.0086 -0.0130 25. (1.66388) BD ( 2) C 1- C 6 ( 44.09%) 0.6640* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0068 0.0000 0.0132 -0.0218 0.0000 0.0000 ( 55.91%) 0.7477* C 6 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 -0.0046 0.0000 -0.0153 0.0018 0.0000 0.0000 26. (1.96917) BD ( 1) C 1- H 14 ( 65.56%) 0.8097* C 1 s( 30.47%)p 2.28( 69.47%)d 0.00( 0.06%) 0.0000 0.5518 0.0140 0.0036 -0.0640 0.0020 0.8309 -0.0144 0.0000 0.0000 -0.0032 0.0000 0.0000 -0.0195 -0.0153 ( 34.44%) 0.5868* H 14 s(100.00%) 1.0000 0.0041 27. (1.95443) BD ( 1) C 2- C 3 ( 50.70%) 0.7121* C 2 s( 36.84%)p 1.71( 63.11%)d 0.00( 0.05%) 0.0000 0.6069 -0.0028 -0.0011 -0.0174 -0.0143 -0.7941 -0.0006 0.0000 0.0000 0.0033 0.0000 0.0000 -0.0179 -0.0125 ( 49.30%) 0.7021* C 3 s( 34.70%)p 1.88( 65.22%)d 0.00( 0.08%) 0.0000 0.5891 -0.0052 -0.0026 -0.0451 -0.0250 0.8059 0.0069 0.0000 0.0000 0.0028 0.0000 0.0000 -0.0201 -0.0185 28. (1.65693) BD ( 2) C 2- C 3 ( 54.77%) 0.7400* 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 0.9999 -0.0036 0.0000 0.0027 -0.0133 0.0000 0.0000 ( 45.23%) 0.6726* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0003 0.0000 0.0157 0.0240 0.0000 0.0000 29. (1.98658) BD ( 1) C 2- N 11 ( 38.19%) 0.6180* C 2 s( 24.67%)p 3.05( 75.18%)d 0.01( 0.14%) 0.0000 0.4967 -0.0061 0.0032 -0.7712 -0.0009 0.3963 0.0008 0.0000 0.0000 -0.0260 0.0000 0.0000 0.0188 -0.0200 ( 61.81%) 0.7862* N 11 s( 35.44%)p 1.82( 64.50%)d 0.00( 0.06%) 0.0000 0.5938 0.0424 -0.0035 0.7168 -0.0278 -0.3608 0.0135 0.0000 0.0000 -0.0177 0.0000 0.0000 0.0129 -0.0097 30. (1.98065) BD ( 1) C 3- C 4 ( 50.05%) 0.7075* C 3 s( 32.60%)p 2.07( 67.33%)d 0.00( 0.07%) 0.0000 0.5708 -0.0117 -0.0002 0.7276 -0.0060 -0.3763 -0.0471 0.0000 0.0000 -0.0143 0.0000 0.0000 0.0170 -0.0160 ( 49.95%) 0.7067* C 4 s( 49.28%)p 1.03( 50.64%)d 0.00( 0.07%) 0.0000 0.7020 0.0020 -0.0013 -0.7114 -0.0116 -0.0108 -0.0084 0.0000 0.0000 -0.0124 0.0000 0.0000 0.0187 -0.0150 31. (1.98257) BD ( 1) C 3- H 10 ( 65.22%) 0.8076* C 3 s( 32.60%)p 2.07( 67.34%)d 0.00( 0.06%) 0.0000 0.5708 0.0129 0.0020 -0.6827 0.0168 -0.4550 0.0028 0.0000 0.0000 0.0182 0.0000 0.0000 0.0083 -0.0138 ( 34.78%) 0.5898* H 10 s(100.00%) 1.0000 0.0043 32. (1.98997) BD ( 1) C 4- C 5 ( 50.49%) 0.7106* C 4 s( 50.59%)p 0.98( 49.33%)d 0.00( 0.08%) 0.0000 0.7112 -0.0048 0.0010 0.7020 0.0210 -0.0028 -0.0051 0.0000 0.0000 0.0172 0.0000 0.0000 0.0188 -0.0130 ( 49.51%) 0.7036* C 5 s( 50.51%)p 0.98( 49.39%)d 0.00( 0.10%) 0.0000 0.7106 -0.0119 0.0009 -0.3580 -0.0042 -0.6041 -0.0286 0.0000 0.0000 0.0264 0.0000 0.0000 0.0085 -0.0156 33. (1.91222) BD ( 2) C 4- C 5 ( 44.80%) 0.6693* C 4 s( 0.13%)p99.99( 99.76%)d 0.81( 0.11%) 0.0000 -0.0091 0.0352 0.0025 0.0072 -0.0459 -0.9973 0.0275 0.0000 0.0000 -0.0158 0.0000 0.0000 0.0227 0.0174 ( 55.20%) 0.7430* C 5 s( 0.90%)p99.99( 98.96%)d 0.16( 0.14%) 0.0000 0.0852 0.0412 0.0002 0.8950 -0.0090 -0.4327 0.0366 0.0000 0.0000 0.0164 0.0000 0.0000 -0.0273 0.0205 34. (1.64056) BD ( 3) C 4- C 5 ( 53.83%) 0.7337* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0042 0.0000 0.0100 0.0252 0.0000 0.0000 ( 46.17%) 0.6795* C 5 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0048 0.0000 -0.0368 0.0028 0.0000 0.0000 35. (1.97628) BD ( 1) C 5- C 6 ( 49.03%) 0.7002* C 5 s( 48.65%)p 1.05( 51.26%)d 0.00( 0.09%) 0.0000 0.6975 -0.0010 -0.0011 0.2563 0.0088 0.6684 0.0055 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0246 -0.0165 ( 50.97%) 0.7140* C 6 s( 35.11%)p 1.85( 64.83%)d 0.00( 0.06%) 0.0000 0.5925 0.0019 0.0007 0.1249 0.0261 -0.7950 0.0028 0.0000 0.0000 -0.0106 0.0000 0.0000 -0.0193 -0.0116 36. (1.99122) BD ( 1) C 6- N 7 ( 38.73%) 0.6223* C 6 s( 24.89%)p 3.01( 74.97%)d 0.01( 0.14%) 0.0000 0.4988 -0.0071 0.0024 0.7178 0.0022 0.4841 -0.0053 0.0000 0.0000 0.0299 0.0000 0.0000 0.0135 -0.0179 ( 61.27%) 0.7828* N 7 s( 35.26%)p 1.83( 64.68%)d 0.00( 0.06%) 0.0000 0.5925 0.0400 -0.0024 -0.6782 0.0252 -0.4313 0.0147 0.0000 0.0000 0.0200 0.0000 0.0000 0.0092 -0.0094 37. (1.99533) BD ( 1) N 7- O 8 ( 48.71%) 0.6979* N 7 s( 32.26%)p 2.10( 67.63%)d 0.00( 0.11%) 0.0000 0.5674 -0.0261 0.0033 -0.0261 0.0171 0.8202 0.0509 0.0000 0.0000 -0.0063 0.0000 0.0000 -0.0296 -0.0135 ( 51.29%) 0.7162* O 8 s( 24.61%)p 3.05( 75.06%)d 0.01( 0.33%) 0.0000 0.4951 -0.0310 0.0004 0.0916 -0.0078 -0.8613 0.0166 0.0000 0.0000 -0.0092 0.0000 0.0000 -0.0502 -0.0268 38. (1.99545) BD ( 1) N 7- O 9 ( 48.68%) 0.6977* N 7 s( 32.30%)p 2.09( 67.59%)d 0.00( 0.11%) 0.0000 0.5677 -0.0266 0.0035 0.7318 0.0534 -0.3709 -0.0059 0.0000 0.0000 -0.0266 0.0000 0.0000 0.0141 -0.0134 ( 51.32%) 0.7164* O 9 s( 24.78%)p 3.02( 74.89%)d 0.01( 0.33%) 0.0000 0.4968 -0.0315 0.0006 -0.7395 0.0115 0.4491 -0.0139 0.0000 0.0000 -0.0450 0.0000 0.0000 0.0246 -0.0267 39. (1.99210) BD ( 1) O 8- O 9 ( 50.74%) 0.7123* O 8 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0193 0.0000 -0.0017 -0.0451 0.0000 0.0000 ( 49.26%) 0.7019* O 9 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9988 -0.0204 0.0000 0.0417 -0.0184 0.0000 0.0000 40. (1.99520) BD ( 1) N 11- O 12 ( 48.67%) 0.6976* N 11 s( 32.27%)p 2.10( 67.62%)d 0.00( 0.11%) 0.0000 0.5674 -0.0273 0.0038 -0.0579 -0.0222 0.8185 0.0490 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0304 -0.0137 ( 51.33%) 0.7164* O 12 s( 24.74%)p 3.03( 74.92%)d 0.01( 0.34%) 0.0000 0.4964 -0.0316 0.0004 0.0065 0.0058 -0.8654 0.0174 0.0000 0.0000 -0.0020 0.0000 0.0000 -0.0512 -0.0271 41. (1.99557) BD ( 1) N 11- O 13 ( 48.65%) 0.6975* N 11 s( 32.12%)p 2.11( 67.77%)d 0.00( 0.11%) 0.0000 0.5661 -0.0266 0.0039 -0.6918 -0.0526 -0.4429 -0.0105 0.0000 0.0000 0.0290 0.0000 0.0000 0.0088 -0.0138 ( 51.35%) 0.7166* O 13 s( 24.71%)p 3.03( 74.96%)d 0.01( 0.33%) 0.0000 0.4961 -0.0315 0.0003 0.6962 -0.0105 0.5144 -0.0152 0.0000 0.0000 0.0484 0.0000 0.0000 0.0164 -0.0270 42. (1.99140) BD ( 1) O 12- O 13 ( 49.66%) 0.7047* O 12 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9988 -0.0196 0.0000 -0.0068 0.0449 0.0000 0.0000 ( 50.34%) 0.7095* O 13 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0193 0.0000 0.0399 0.0211 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 43. (0.01816) BD*( 1) C 1- C 2 ( 50.80%) 0.7127* C 1 s( 34.75%)p 1.88( 65.18%)d 0.00( 0.07%) 0.0000 -0.5893 0.0117 0.0019 0.6745 0.0178 0.4430 -0.0157 0.0000 0.0000 -0.0205 0.0000 0.0000 -0.0051 0.0174 ( 49.20%) -0.7014* C 2 s( 38.39%)p 1.60( 61.56%)d 0.00( 0.05%) 0.0000 -0.6196 0.0033 0.0011 -0.6353 0.0109 -0.4601 -0.0146 0.0000 0.0000 -0.0177 0.0000 0.0000 -0.0039 0.0125 44. (0.02460) BD*( 1) C 1- C 6 ( 50.59%) 0.7113* C 1 s( 34.73%)p 1.88( 65.20%)d 0.00( 0.07%) 0.0000 -0.5892 0.0101 0.0022 -0.7346 -0.0159 0.3344 -0.0177 0.0000 0.0000 0.0175 0.0000 0.0000 -0.0110 0.0169 ( 49.41%) -0.7029* C 6 s( 39.89%)p 1.51( 60.06%)d 0.00( 0.05%) 0.0000 -0.6316 0.0010 0.0010 0.6840 -0.0093 -0.3638 -0.0192 0.0000 0.0000 0.0161 0.0000 0.0000 -0.0086 0.0130 45. (0.33357) BD*( 2) C 1- C 6 ( 55.91%) 0.7477* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0068 0.0000 0.0132 -0.0218 0.0000 0.0000 ( 44.09%) -0.6640* C 6 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 -0.0046 0.0000 -0.0153 0.0018 0.0000 0.0000 46. (0.01405) BD*( 1) C 1- H 14 ( 34.44%) 0.5868* C 1 s( 30.47%)p 2.28( 69.47%)d 0.00( 0.06%) 0.0000 -0.5518 -0.0140 -0.0036 0.0640 -0.0020 -0.8309 0.0144 0.0000 0.0000 0.0032 0.0000 0.0000 0.0195 0.0153 ( 65.56%) -0.8097* H 14 s(100.00%) -1.0000 -0.0041 47. (0.02383) BD*( 1) C 2- C 3 ( 49.30%) 0.7021* C 2 s( 36.84%)p 1.71( 63.11%)d 0.00( 0.05%) 0.0000 0.6069 -0.0028 -0.0011 -0.0174 -0.0143 -0.7941 -0.0006 0.0000 0.0000 0.0033 0.0000 0.0000 -0.0179 -0.0125 ( 50.70%) -0.7121* C 3 s( 34.70%)p 1.88( 65.22%)d 0.00( 0.08%) 0.0000 0.5891 -0.0052 -0.0026 -0.0451 -0.0250 0.8059 0.0069 0.0000 0.0000 0.0028 0.0000 0.0000 -0.0201 -0.0185 48. (0.36981) BD*( 2) C 2- C 3 ( 45.23%) 0.6726* 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 -0.9999 0.0036 0.0000 -0.0027 0.0133 0.0000 0.0000 ( 54.77%) -0.7400* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 -0.0003 0.0000 -0.0157 -0.0240 0.0000 0.0000 49. (0.10890) BD*( 1) C 2- N 11 ( 61.81%) 0.7862* C 2 s( 24.67%)p 3.05( 75.18%)d 0.01( 0.14%) 0.0000 0.4967 -0.0061 0.0032 -0.7712 -0.0009 0.3963 0.0008 0.0000 0.0000 -0.0260 0.0000 0.0000 0.0188 -0.0200 ( 38.19%) -0.6180* N 11 s( 35.44%)p 1.82( 64.50%)d 0.00( 0.06%) 0.0000 0.5938 0.0424 -0.0035 0.7168 -0.0278 -0.3608 0.0135 0.0000 0.0000 -0.0177 0.0000 0.0000 0.0129 -0.0097 50. (0.01391) BD*( 1) C 3- C 4 ( 49.95%) 0.7067* C 3 s( 32.60%)p 2.07( 67.33%)d 0.00( 0.07%) 0.0000 -0.5708 0.0117 0.0002 -0.7276 0.0060 0.3763 0.0471 0.0000 0.0000 0.0143 0.0000 0.0000 -0.0170 0.0160 ( 50.05%) -0.7075* C 4 s( 49.28%)p 1.03( 50.64%)d 0.00( 0.07%) 0.0000 -0.7020 -0.0020 0.0013 0.7114 0.0116 0.0108 0.0084 0.0000 0.0000 0.0124 0.0000 0.0000 -0.0187 0.0150 51. (0.01981) BD*( 1) C 3- H 10 ( 34.78%) 0.5898* C 3 s( 32.60%)p 2.07( 67.34%)d 0.00( 0.06%) 0.0000 -0.5708 -0.0129 -0.0020 0.6827 -0.0168 0.4550 -0.0028 0.0000 0.0000 -0.0182 0.0000 0.0000 -0.0083 0.0138 ( 65.22%) -0.8076* H 10 s(100.00%) -1.0000 -0.0043 52. (0.01138) BD*( 1) C 4- C 5 ( 49.51%) 0.7036* C 4 s( 50.59%)p 0.98( 49.33%)d 0.00( 0.08%) 0.0000 -0.7112 0.0048 -0.0010 -0.7020 -0.0210 0.0028 0.0051 0.0000 0.0000 -0.0172 0.0000 0.0000 -0.0188 0.0130 ( 50.49%) -0.7106* C 5 s( 50.51%)p 0.98( 49.39%)d 0.00( 0.10%) 0.0000 -0.7106 0.0119 -0.0009 0.3580 0.0042 0.6041 0.0286 0.0000 0.0000 -0.0264 0.0000 0.0000 -0.0085 0.0156 53. (0.06804) BD*( 2) C 4- C 5 ( 55.20%) 0.7430* C 4 s( 0.13%)p99.99( 99.76%)d 0.81( 0.11%) 0.0000 0.0091 -0.0352 -0.0025 -0.0072 0.0459 0.9973 -0.0275 0.0000 0.0000 0.0158 0.0000 0.0000 -0.0227 -0.0174 ( 44.80%) -0.6693* C 5 s( 0.90%)p99.99( 98.96%)d 0.16( 0.14%) 0.0000 -0.0852 -0.0412 -0.0002 -0.8950 0.0090 0.4327 -0.0366 0.0000 0.0000 -0.0164 0.0000 0.0000 0.0273 -0.0205 54. (0.22488) BD*( 3) C 4- C 5 ( 46.17%) 0.6795* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0042 0.0000 -0.0100 -0.0252 0.0000 0.0000 ( 53.83%) -0.7337* C 5 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9993 -0.0048 0.0000 0.0368 -0.0028 0.0000 0.0000 55. (0.02794) BD*( 1) C 5- C 6 ( 50.97%) 0.7140* C 5 s( 48.65%)p 1.05( 51.26%)d 0.00( 0.09%) 0.0000 0.6975 -0.0010 -0.0011 0.2563 0.0088 0.6684 0.0055 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0246 -0.0165 ( 49.03%) -0.7002* C 6 s( 35.11%)p 1.85( 64.83%)d 0.00( 0.06%) 0.0000 0.5925 0.0019 0.0007 0.1249 0.0261 -0.7950 0.0028 0.0000 0.0000 -0.0106 0.0000 0.0000 -0.0193 -0.0116 56. (0.12763) BD*( 1) C 6- N 7 ( 61.27%) 0.7828* C 6 s( 24.89%)p 3.01( 74.97%)d 0.01( 0.14%) 0.0000 0.4988 -0.0071 0.0024 0.7178 0.0022 0.4841 -0.0053 0.0000 0.0000 0.0299 0.0000 0.0000 0.0135 -0.0179 ( 38.73%) -0.6223* N 7 s( 35.26%)p 1.83( 64.68%)d 0.00( 0.06%) 0.0000 0.5925 0.0400 -0.0024 -0.6782 0.0252 -0.4313 0.0147 0.0000 0.0000 0.0200 0.0000 0.0000 0.0092 -0.0094 57. (0.05836) BD*( 1) N 7- O 8 ( 51.29%) 0.7162* N 7 s( 32.26%)p 2.10( 67.63%)d 0.00( 0.11%) 0.0000 0.5674 -0.0261 0.0033 -0.0261 0.0171 0.8202 0.0509 0.0000 0.0000 -0.0063 0.0000 0.0000 -0.0296 -0.0135 ( 48.71%) -0.6979* O 8 s( 24.61%)p 3.05( 75.06%)d 0.01( 0.33%) 0.0000 0.4951 -0.0310 0.0004 0.0916 -0.0078 -0.8613 0.0166 0.0000 0.0000 -0.0092 0.0000 0.0000 -0.0502 -0.0268 58. (0.05691) BD*( 1) N 7- O 9 ( 51.32%) 0.7164* N 7 s( 32.30%)p 2.09( 67.59%)d 0.00( 0.11%) 0.0000 0.5677 -0.0266 0.0035 0.7318 0.0534 -0.3709 -0.0059 0.0000 0.0000 -0.0266 0.0000 0.0000 0.0141 -0.0134 ( 48.68%) -0.6977* O 9 s( 24.78%)p 3.02( 74.89%)d 0.01( 0.33%) 0.0000 0.4968 -0.0315 0.0006 -0.7395 0.0115 0.4491 -0.0139 0.0000 0.0000 -0.0450 0.0000 0.0000 0.0246 -0.0267 59. (0.86465) BD*( 1) O 8- O 9 ( 49.26%) 0.7019* O 8 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9988 -0.0193 0.0000 0.0017 0.0451 0.0000 0.0000 ( 50.74%) -0.7123* O 9 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0204 0.0000 -0.0417 0.0184 0.0000 0.0000 60. (0.05664) BD*( 1) N 11- O 12 ( 51.33%) 0.7164* N 11 s( 32.27%)p 2.10( 67.62%)d 0.00( 0.11%) 0.0000 0.5674 -0.0273 0.0038 -0.0579 -0.0222 0.8185 0.0490 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0304 -0.0137 ( 48.67%) -0.6976* O 12 s( 24.74%)p 3.03( 74.92%)d 0.01( 0.34%) 0.0000 0.4964 -0.0316 0.0004 0.0065 0.0058 -0.8654 0.0174 0.0000 0.0000 -0.0020 0.0000 0.0000 -0.0512 -0.0271 61. (0.05725) BD*( 1) N 11- O 13 ( 51.35%) 0.7166* N 11 s( 32.12%)p 2.11( 67.77%)d 0.00( 0.11%) 0.0000 0.5661 -0.0266 0.0039 -0.6918 -0.0526 -0.4429 -0.0105 0.0000 0.0000 0.0290 0.0000 0.0000 0.0088 -0.0138 ( 48.65%) -0.6975* O 13 s( 24.71%)p 3.03( 74.96%)d 0.01( 0.33%) 0.0000 0.4961 -0.0315 0.0003 0.6962 -0.0105 0.5144 -0.0152 0.0000 0.0000 0.0484 0.0000 0.0000 0.0164 -0.0270 62. (0.87661) BD*( 1) O 12- O 13 ( 50.34%) 0.7095* O 12 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9988 -0.0196 0.0000 -0.0068 0.0449 0.0000 0.0000 ( 49.66%) -0.7047* O 13 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0193 0.0000 0.0399 0.0211 0.0000 0.0000 63. (0.00478) RY ( 1) C 1 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0000 0.0001 0.0053 0.0078 -0.0234 0.9995 -0.0049 -0.0081 0.0000 0.0000 0.0028 0.0000 0.0000 -0.0145 -0.0032 64. (0.00422) RY ( 2) C 1 s( 0.28%)p99.99( 97.60%)d 7.67( 2.13%) 0.0000 -0.0104 0.0371 -0.0358 -0.0040 0.0102 0.0272 0.9875 0.0000 0.0000 0.0153 0.0000 0.0000 0.1423 0.0278 65. (0.00082) RY ( 3) C 1 s( 87.29%)p 0.01( 0.69%)d 0.14( 12.02%) 0.0000 0.0090 0.9240 -0.1380 0.0048 -0.0011 -0.0133 -0.0818 0.0000 0.0000 0.2145 0.0000 0.0000 0.2518 0.1040 66. (0.00075) RY ( 4) C 1 s( 0.00%)p 1.00( 95.47%)d 0.05( 4.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0120 0.9770 0.0000 0.0789 -0.1977 0.0000 0.0000 67. (0.00065) RY ( 5) C 1 s( 0.00%)p 1.00( 0.55%)d99.99( 99.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.0729 0.0000 0.9965 0.0380 0.0000 0.0000 68. (0.00014) RY ( 6) C 1 s( 2.05%)p 0.10( 0.21%)d47.63( 97.74%) 0.0000 0.0025 0.1193 -0.0793 -0.0268 0.0061 -0.0021 -0.0364 0.0000 0.0000 -0.9428 0.0000 0.0000 0.2952 0.0375 69. (0.00008) RY ( 7) C 1 s( 14.74%)p 0.11( 1.69%)d 5.67( 83.57%) 70. (0.00003) RY ( 8) C 1 s( 95.21%)p 0.00( 0.00%)d 0.05( 4.78%) 71. (0.00001) RY ( 9) C 1 s( 0.00%)p 1.00( 4.05%)d23.68( 95.95%) 72. (0.00001) RY (10) C 1 s( 0.47%)p 0.00( 0.00%)d99.99( 99.53%) 73. (0.00740) RY ( 1) C 2 s( 0.09%)p99.99( 99.35%)d 5.94( 0.56%) 0.0000 0.0020 0.0280 0.0123 0.0049 -0.4027 0.0080 -0.9117 0.0000 0.0000 0.0392 0.0000 0.0000 0.0636 0.0014 74. (0.00502) RY ( 2) C 2 s( 2.16%)p41.17( 89.07%)d 4.05( 8.76%) 0.0000 -0.0149 0.1404 0.0411 -0.0184 -0.8621 0.0079 0.3834 0.0000 0.0000 0.2334 0.0000 0.0000 -0.1755 0.0485 75. (0.00155) RY ( 3) C 2 s( 89.11%)p 0.05( 4.17%)d 0.08( 6.71%) 0.0000 0.0135 0.9436 -0.0243 -0.0089 0.1981 0.0025 -0.0493 0.0000 0.0000 0.2187 0.0000 0.0000 -0.0022 0.1389 76. (0.00093) RY ( 4) C 2 s( 0.00%)p 1.00( 54.49%)d 0.84( 45.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0116 0.7381 0.0000 -0.2743 0.6164 0.0000 0.0000 77. (0.00083) RY ( 5) C 2 s( 0.00%)p 1.00( 15.71%)d 5.36( 84.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0067 -0.3963 0.0000 0.5631 0.7251 0.0000 0.0000 78. (0.00043) RY ( 6) C 2 s( 1.65%)p 0.36( 0.60%)d59.32( 97.75%) 0.0000 0.0024 0.1268 -0.0196 0.0086 -0.0049 0.0170 -0.0749 0.0000 0.0000 -0.5743 0.0000 0.0000 -0.8048 0.0069 79. (0.00024) RY ( 7) C 2 s( 0.00%)p 1.00( 29.82%)d 2.35( 70.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0042 0.5461 0.0000 0.7795 -0.3069 0.0000 0.0000 80. (0.00014) RY ( 8) C 2 s( 33.14%)p 0.18( 5.82%)d 1.84( 61.04%) 0.0000 0.0051 -0.1915 0.5429 -0.0210 0.2177 0.0126 -0.1012 0.0000 0.0000 0.6167 0.0000 0.0000 -0.4747 0.0688 81. (0.00004) RY ( 9) C 2 s( 72.45%)p 0.02( 1.13%)d 0.36( 26.42%) 82. (0.00001) RY (10) C 2 s( 1.48%)p 0.00( 0.01%)d66.40( 98.51%) 83. (0.00528) RY ( 1) C 3 s( 1.76%)p54.24( 95.21%)d 1.73( 3.03%) 0.0000 0.0026 0.1305 -0.0225 0.0011 -0.8882 -0.0333 0.4027 0.0000 0.0000 -0.1502 0.0000 0.0000 -0.0856 0.0209 84. (0.00268) RY ( 2) C 3 s( 0.43%)p99.99( 89.52%)d23.10( 10.04%) 0.0000 0.0191 -0.0049 0.0629 0.0425 0.3364 -0.0069 0.8833 0.0000 0.0000 0.2790 0.0000 0.0000 0.1450 -0.0399 85. (0.00083) RY ( 3) C 3 s( 60.92%)p 0.13( 7.68%)d 0.52( 31.39%) 0.0000 0.0095 0.7788 -0.0504 0.0156 0.2607 -0.0026 0.0928 0.0000 0.0000 -0.3583 0.0000 0.0000 -0.4294 0.0340 86. (0.00076) RY ( 4) C 3 s( 0.00%)p 1.00( 87.48%)d 0.14( 12.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0084 0.9353 0.0000 -0.0254 0.3529 0.0000 0.0000 87. (0.00061) RY ( 5) C 3 s( 0.00%)p 1.00( 8.17%)d11.25( 91.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0069 -0.2857 0.0000 -0.6430 0.7106 0.0000 0.0000 88. (0.00012) RY ( 6) C 3 s( 10.52%)p 0.34( 3.60%)d 8.17( 85.89%) 0.0000 0.0053 -0.2226 0.2357 -0.0189 0.1291 0.0092 0.1374 0.0000 0.0000 -0.8451 0.0000 0.0000 0.3798 -0.0189 89. (0.00005) RY ( 7) C 3 s( 47.66%)p 0.08( 3.99%)d 1.01( 48.35%) 90. (0.00002) RY ( 8) C 3 s( 78.58%)p 0.00( 0.04%)d 0.27( 21.38%) 91. (0.00001) RY ( 9) C 3 s( 0.00%)p 1.00( 4.43%)d21.55( 95.57%) 92. (0.00000) RY (10) C 3 s( 0.23%)p 0.30( 0.07%)d99.99( 99.70%) 93. (0.00383) RY ( 1) C 4 s( 0.37%)p99.99( 98.26%)d 3.74( 1.37%) 0.0000 0.0128 -0.0002 0.0592 0.0188 -0.7956 0.0537 0.5886 0.0000 0.0000 -0.1106 0.0000 0.0000 -0.0381 -0.0070 94. (0.00210) RY ( 2) C 4 s( 4.06%)p21.96( 89.18%)d 1.66( 6.76%) 0.0000 -0.0051 0.2015 0.0012 0.0109 -0.5854 0.0122 -0.7409 0.0000 0.0000 0.2451 0.0000 0.0000 0.0822 0.0269 95. (0.00078) RY ( 3) C 4 s( 0.00%)p 1.00( 1.07%)d92.48( 98.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0118 0.1028 0.0000 0.9904 0.0921 0.0000 0.0000 96. (0.00039) RY ( 4) C 4 s( 0.00%)p 1.00( 85.98%)d 0.16( 14.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0037 0.9273 0.0000 -0.1289 0.3515 0.0000 0.0000 97. (0.00024) RY ( 5) C 4 s( 86.48%)p 0.03( 2.34%)d 0.13( 11.18%) 0.0000 -0.0001 0.8912 -0.2657 0.0071 0.0917 0.0400 0.1154 0.0000 0.0000 -0.2454 0.0000 0.0000 0.2068 0.0941 98. (0.00006) RY ( 6) C 4 s( 10.54%)p 0.65( 6.82%)d 7.84( 82.64%) 99. (0.00005) RY ( 7) C 4 s( 92.69%)p 0.01( 0.51%)d 0.07( 6.80%) 100. (0.00001) RY ( 8) C 4 s( 0.00%)p 1.00( 13.02%)d 6.68( 86.98%) 101. (0.00001) RY ( 9) C 4 s( 4.85%)p 0.65( 3.13%)d18.98( 92.02%) 102. (0.00000) RY (10) C 4 s( 1.02%)p 0.02( 0.02%)d97.16( 98.96%) 103. (0.00457) RY ( 1) C 5 s( 1.19%)p82.27( 98.10%)d 0.59( 0.71%) 0.0000 0.0031 0.1089 -0.0074 -0.0230 0.8851 -0.0106 0.4439 0.0000 0.0000 0.0650 0.0000 0.0000 -0.0452 0.0280 104. (0.00261) RY ( 2) C 5 s( 3.79%)p25.25( 95.57%)d 0.17( 0.65%) 0.0000 0.0151 0.1837 0.0624 -0.0484 -0.4526 0.0013 0.8652 0.0000 0.0000 -0.0780 0.0000 0.0000 -0.0197 0.0009 105. (0.00065) RY ( 3) C 5 s( 0.00%)p 1.00( 15.48%)d 5.46( 84.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0180 -0.3931 0.0000 0.4969 0.7735 0.0000 0.0000 106. (0.00058) RY ( 4) C 5 s( 0.00%)p 1.00( 80.17%)d 0.25( 19.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0049 0.8954 0.0000 0.0157 0.4451 0.0000 0.0000 107. (0.00024) RY ( 5) C 5 s( 69.10%)p 0.06( 4.28%)d 0.39( 26.62%) 0.0000 -0.0023 0.8255 -0.0979 -0.0446 -0.0336 0.0072 -0.1990 0.0000 0.0000 0.0085 0.0000 0.0000 -0.5025 0.1171 108. (0.00007) RY ( 6) C 5 s( 23.37%)p 0.02( 0.44%)d 3.26( 76.19%) 109. (0.00002) RY ( 7) C 5 s( 39.94%)p 0.05( 1.80%)d 1.46( 58.26%) 110. (0.00001) RY ( 8) C 5 s( 60.28%)p 0.00( 0.10%)d 0.66( 39.63%) 111. (0.00001) RY ( 9) C 5 s( 0.00%)p 1.00( 4.48%)d21.30( 95.52%) 112. (0.00000) RY (10) C 5 s( 2.28%)p 0.05( 0.11%)d42.84( 97.62%) 113. (0.01026) RY ( 1) C 6 s( 1.87%)p51.18( 95.93%)d 1.17( 2.20%) 0.0000 0.0005 0.1363 0.0126 0.0186 -0.4290 -0.0041 0.8803 0.0000 0.0000 -0.1249 0.0000 0.0000 -0.0778 0.0183 114. (0.00470) RY ( 2) C 6 s( 7.11%)p10.83( 77.03%)d 2.23( 15.87%) 0.0000 -0.0197 0.2653 0.0176 0.0193 0.8258 0.0240 0.2954 0.0000 0.0000 -0.3698 0.0000 0.0000 -0.1287 0.0728 115. (0.00212) RY ( 3) C 6 s( 62.21%)p 0.33( 20.48%)d 0.28( 17.31%) 0.0000 0.0152 0.7886 -0.0047 0.0103 -0.3126 0.0054 -0.3270 0.0000 0.0000 -0.3945 0.0000 0.0000 0.0668 0.1142 116. (0.00103) RY ( 4) C 6 s( 0.00%)p 1.00( 72.70%)d 0.38( 27.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0108 0.8526 0.0000 0.4777 0.2116 0.0000 0.0000 117. (0.00073) RY ( 5) C 6 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0082 0.0209 0.0000 -0.4356 0.8998 0.0000 0.0000 118. (0.00046) RY ( 6) C 6 s( 14.03%)p 0.02( 0.23%)d 6.11( 85.74%) 0.0000 0.0031 0.3606 -0.1013 -0.0156 0.0422 0.0105 -0.0128 0.0000 0.0000 0.5943 0.0000 0.0000 -0.7082 0.0524 119. (0.00029) RY ( 7) C 6 s( 29.62%)p 0.18( 5.45%)d 2.19( 64.94%) 0.0000 0.0029 -0.3143 0.4443 0.0104 -0.1653 0.0201 -0.1633 0.0000 0.0000 -0.4864 0.0000 0.0000 -0.6414 -0.0384 120. (0.00027) RY ( 8) C 6 s( 0.00%)p 1.00( 27.27%)d 2.67( 72.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.5221 0.0000 0.7628 0.3815 0.0000 0.0000 121. (0.00006) RY ( 9) C 6 s( 82.28%)p 0.01( 1.00%)d 0.20( 16.72%) 122. (0.00001) RY (10) C 6 s( 3.00%)p 0.01( 0.03%)d32.28( 96.97%) 123. (0.01602) RY ( 1) N 7 s( 0.01%)p 1.00( 96.47%)d 0.04( 3.52%) 0.0000 0.0010 0.0034 0.0087 -0.0270 0.5077 0.0458 -0.8391 0.0000 0.0000 -0.0670 0.0000 0.0000 0.1752 0.0015 124. (0.00948) RY ( 2) N 7 s( 7.29%)p 6.79( 49.51%)d 5.92( 43.19%) 0.0000 0.0525 0.2554 0.0701 0.0374 -0.6067 0.0223 -0.3537 0.0000 0.0000 0.5934 0.0000 0.0000 0.2820 0.0165 125. (0.00558) RY ( 3) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0054 0.0000 -0.5364 0.8439 0.0000 0.0000 126. (0.00342) RY ( 4) N 7 s( 0.01%)p 1.00( 3.62%)d26.65( 96.38%) 0.0000 0.0004 0.0039 0.0067 -0.0138 -0.1074 0.0202 0.1550 0.0000 0.0000 -0.4373 0.0000 0.0000 0.8789 -0.0058 127. (0.00325) RY ( 5) N 7 s( 22.65%)p 1.07( 24.28%)d 2.34( 53.07%) 0.0000 0.0253 0.4145 0.2326 0.0032 -0.4156 0.0008 -0.2647 0.0000 0.0000 -0.6328 0.0000 0.0000 -0.3236 -0.1596 128. (0.00117) RY ( 6) N 7 s( 0.00%)p 1.00( 34.83%)d 1.87( 65.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0239 -0.5897 0.0000 0.6830 0.4304 0.0000 0.0000 129. (0.00057) RY ( 7) N 7 s( 83.92%)p 0.17( 14.33%)d 0.02( 1.74%) 0.0000 -0.0158 0.8493 -0.3431 0.0397 0.3200 0.0256 0.1967 0.0000 0.0000 0.0915 0.0000 0.0000 0.0494 0.0814 130. (0.00020) RY ( 8) N 7 s( 68.68%)p 0.17( 11.73%)d 0.29( 19.59%) 0.0000 -0.0295 0.1839 0.8075 0.0067 0.2877 0.0042 0.1857 0.0000 0.0000 0.1993 0.0000 0.0000 0.0920 -0.3843 131. (0.00002) RY ( 9) N 7 s( 0.00%)p 1.00( 65.18%)d 0.53( 34.82%) 132. (0.00000) RY (10) N 7 s( 17.61%)p 0.01( 0.15%)d 4.67( 82.23%) 133. (0.00239) RY ( 1) O 8 s( 0.00%)p 1.00( 93.99%)d 0.06( 6.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0084 0.9694 0.0000 -0.0798 0.2319 0.0000 0.0000 134. (0.00229) RY ( 2) O 8 s( 1.00%)p93.20( 93.28%)d 5.72( 5.72%) 0.0000 0.0060 0.0826 -0.0561 0.0013 0.9657 -0.0125 0.0016 0.0000 0.0000 0.2370 0.0000 0.0000 0.0326 -0.0009 135. (0.00067) RY ( 3) O 8 s( 80.15%)p 0.21( 16.77%)d 0.04( 3.08%) 0.0000 0.0082 0.8883 0.1114 0.0087 -0.0676 -0.0312 -0.4026 0.0000 0.0000 0.0089 0.0000 0.0000 -0.1123 0.1345 136. (0.00007) RY ( 4) O 8 s( 3.84%)p 6.93( 26.61%)d18.11( 69.55%) 137. (0.00004) RY ( 5) O 8 s( 42.88%)p 0.71( 30.48%)d 0.62( 26.64%) 138. (0.00003) RY ( 6) O 8 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 139. (0.00001) RY ( 7) O 8 s( 13.95%)p 1.34( 18.65%)d 4.83( 67.40%) 140. (0.00001) RY ( 8) O 8 s( 15.08%)p 0.52( 7.82%)d 5.11( 77.10%) 141. (0.00000) RY ( 9) O 8 s( 43.03%)p 0.16( 6.97%)d 1.16( 50.00%) 142. (0.00000) RY (10) O 8 s( 0.00%)p 1.00( 6.11%)d15.37( 93.89%) 143. (0.00246) RY ( 1) O 9 s( 0.00%)p 1.00( 94.20%)d 0.06( 5.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0095 0.9705 0.0000 0.1729 -0.1678 0.0000 0.0000 144. (0.00235) RY ( 2) O 9 s( 0.77%)p99.99( 93.47%)d 7.50( 5.76%) 0.0000 0.0051 0.0670 -0.0562 -0.0100 0.4267 0.0066 0.8674 0.0000 0.0000 0.1717 0.0000 0.0000 0.1678 -0.0018 145. (0.00068) RY ( 3) O 9 s( 80.28%)p 0.21( 16.87%)d 0.04( 2.85%) 0.0000 0.0086 0.8897 0.1060 -0.0254 -0.3882 0.0209 0.1301 0.0000 0.0000 -0.0770 0.0000 0.0000 0.0726 0.1314 146. (0.00006) RY ( 4) O 9 s( 3.22%)p 4.69( 15.09%)d25.39( 81.69%) 147. (0.00003) RY ( 5) O 9 s( 44.83%)p 0.82( 36.64%)d 0.41( 18.53%) 148. (0.00002) RY ( 6) O 9 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 149. (0.00001) RY ( 7) O 9 s( 11.49%)p 0.75( 8.56%)d 6.96( 79.95%) 150. (0.00001) RY ( 8) O 9 s( 14.04%)p 1.36( 19.09%)d 4.76( 66.87%) 151. (0.00000) RY ( 9) O 9 s( 45.31%)p 0.24( 10.86%)d 0.97( 43.83%) 152. (0.00000) RY (10) O 9 s( 0.00%)p 1.00( 5.93%)d15.86( 94.07%) 153. (0.00129) RY ( 1) H 10 s(100.00%) -0.0043 1.0000 154. (0.01618) RY ( 1) N 11 s( 0.00%)p 1.00( 96.79%)d 0.03( 3.21%) 0.0000 -0.0004 0.0026 -0.0004 -0.0231 0.4398 -0.0473 0.8784 0.0000 0.0000 -0.1060 0.0000 0.0000 -0.1444 0.0002 155. (0.00933) RY ( 2) N 11 s( 7.39%)p 6.73( 49.73%)d 5.80( 42.88%) 0.0000 0.0530 0.2569 0.0714 -0.0387 0.6293 0.0191 -0.3154 0.0000 0.0000 -0.5267 0.0000 0.0000 0.3888 0.0125 156. (0.00554) RY ( 3) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0010 0.0000 0.4476 0.8942 0.0000 0.0000 157. (0.00340) RY ( 4) N 11 s( 11.25%)p 1.35( 15.21%)d 6.53( 73.54%) 0.0000 0.0196 0.2932 0.1618 0.0062 0.3853 0.0164 -0.0574 0.0000 0.0000 0.8213 0.0000 0.0000 0.2196 -0.1121 158. (0.00337) RY ( 5) N 11 s( 8.77%)p 1.58( 13.89%)d 8.82( 77.34%) 0.0000 0.0181 0.2478 0.1612 -0.0088 0.2507 -0.0164 -0.2753 0.0000 0.0000 -0.0378 0.0000 0.0000 -0.8726 -0.1024 159. (0.00117) RY ( 6) N 11 s( 0.00%)p 1.00( 25.72%)d 2.89( 74.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0225 0.5066 0.0000 0.7705 -0.3862 0.0000 0.0000 160. (0.00021) RY ( 7) N 11 s( 87.41%)p 0.00( 0.30%)d 0.14( 12.29%) 0.0000 -0.0135 -0.3676 0.8595 0.0217 -0.0417 -0.0107 0.0251 0.0000 0.0000 -0.0822 0.0000 0.0000 0.0767 -0.3321 161. (0.00010) RY ( 8) N 11 s( 67.26%)p 0.35( 23.73%)d 0.13( 9.01%) 0.0000 -0.0318 0.7948 0.1996 -0.0394 -0.4357 0.0201 0.2134 0.0000 0.0000 -0.1622 0.0000 0.0000 0.1035 -0.2303 162. (0.00003) RY ( 9) N 11 s( 0.00%)p 1.00( 74.30%)d 0.35( 25.70%) 163. (0.00001) RY (10) N 11 s( 18.08%)p 0.03( 0.46%)d 4.51( 81.46%) 164. (0.00243) RY ( 1) O 12 s( 0.00%)p 1.00( 94.02%)d 0.06( 5.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0087 0.9696 0.0000 0.0553 0.2381 0.0000 0.0000 165. (0.00232) RY ( 2) O 12 s( 1.03%)p90.80( 93.50%)d 5.31( 5.47%) 0.0000 0.0059 0.0812 -0.0606 0.0004 -0.9615 -0.0122 -0.1016 0.0000 0.0000 -0.2193 0.0000 0.0000 0.0809 -0.0075 166. (0.00070) RY ( 3) O 12 s( 79.76%)p 0.21( 17.12%)d 0.04( 3.11%) 0.0000 0.0083 0.8849 0.1202 -0.0061 0.1116 -0.0324 -0.3971 0.0000 0.0000 -0.0532 0.0000 0.0000 -0.1079 0.1291 167. (0.00007) RY ( 4) O 12 s( 9.58%)p 4.22( 40.37%)d 5.23( 50.05%) 168. (0.00005) RY ( 5) O 12 s( 40.52%)p 0.40( 16.08%)d 1.07( 43.39%) 169. (0.00003) RY ( 6) O 12 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 170. (0.00001) RY ( 7) O 12 s( 9.31%)p 1.59( 14.80%)d 8.15( 75.89%) 171. (0.00001) RY ( 8) O 12 s( 21.07%)p 0.51( 10.71%)d 3.24( 68.21%) 172. (0.00000) RY ( 9) O 12 s( 38.65%)p 0.21( 7.99%)d 1.38( 53.36%) 173. (0.00000) RY (10) O 12 s( 0.00%)p 1.00( 6.15%)d15.26( 93.85%) 174. (0.00240) RY ( 1) O 13 s( 0.00%)p 1.00( 93.93%)d 0.06( 6.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0084 0.9691 0.0000 -0.1595 -0.1879 0.0000 0.0000 175. (0.00228) RY ( 2) O 13 s( 1.31%)p71.07( 93.05%)d 4.31( 5.64%) 0.0000 0.0064 0.1008 -0.0538 0.0104 -0.4801 0.0076 0.8366 0.0000 0.0000 -0.1394 0.0000 0.0000 0.1921 -0.0065 176. (0.00069) RY ( 3) O 13 s( 79.93%)p 0.21( 16.97%)d 0.04( 3.10%) 0.0000 0.0082 0.8860 0.1189 0.0225 0.3908 0.0240 0.1260 0.0000 0.0000 0.0915 0.0000 0.0000 0.0651 0.1357 177. (0.00008) RY ( 4) O 13 s( 13.31%)p 3.42( 45.53%)d 3.09( 41.17%) 178. (0.00005) RY ( 5) O 13 s( 33.71%)p 0.41( 13.84%)d 1.56( 52.45%) 179. (0.00003) RY ( 6) O 13 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 180. (0.00001) RY ( 7) O 13 s( 11.06%)p 1.44( 15.96%)d 6.60( 72.99%) 181. (0.00001) RY ( 8) O 13 s( 17.06%)p 0.32( 5.47%)d 4.54( 77.47%) 182. (0.00000) RY ( 9) O 13 s( 43.57%)p 0.22( 9.76%)d 1.07( 46.67%) 183. (0.00000) RY (10) O 13 s( 0.00%)p 1.00( 6.24%)d15.03( 93.76%) 184. (0.00178) RY ( 1) H 14 s(100.00%) -0.0041 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 13. LP ( 1) N 7 -- -- 0.2 30.7 -- -- -- -- 15. LP ( 2) O 8 -- -- 90.0 185.7 -- -- -- -- 17. LP ( 2) O 9 -- -- 90.0 239.1 -- -- -- -- 18. LP ( 1) N 11 -- -- 0.2 152.7 -- -- -- -- 20. LP ( 2) O 12 -- -- 90.0 0.3 -- -- -- -- 22. LP ( 2) O 13 -- -- 90.0 306.3 -- -- -- -- 23. BD ( 1) C 1- C 2 90.0 214.5 -- -- -- 90.0 36.7 2.2 24. BD ( 1) C 1- C 6 90.0 333.8 -- -- -- 90.0 152.2 1.6 25. BD ( 2) C 1- C 6 90.0 333.8 0.9 308.3 89.2 0.6 168.4 89.4 27. BD ( 1) C 2- C 3 90.0 270.6 90.0 268.4 2.2 -- -- -- 28. BD ( 2) C 2- C 3 90.0 270.6 0.5 276.1 89.5 1.0 62.1 89.2 30. BD ( 1) C 3- C 4 90.0 342.5 90.0 333.0 9.5 90.0 178.1 15.6 32. BD ( 1) C 4- C 5 90.0 29.7 90.0 2.2 27.5 90.0 236.5 26.7 33. BD ( 2) C 4- C 5 90.0 29.7 90.0 86.5 56.8 90.0 157.2 52.5 34. BD ( 3) C 4- C 5 90.0 29.7 0.8 64.6 89.3 1.1 179.6 89.0 35. BD ( 1) C 5- C 6 90.0 89.7 90.0 73.6 16.1 90.0 279.7 10.0 36. BD ( 1) C 6- N 7 90.0 32.7 90.0 34.2 1.5 -- -- -- 37. BD ( 1) N 7- O 8 90.0 95.5 90.0 92.4 3.1 -- -- -- 38. BD ( 1) N 7- O 9 90.0 329.3 90.0 332.5 3.2 -- -- -- 39. BD ( 1) O 8- O 9 90.0 302.4 0.6 267.1 89.5 0.6 156.7 89.5 40. BD ( 1) N 11- O 12 90.0 90.7 90.0 93.5 2.8 -- -- -- 41. BD ( 1) N 11- O 13 90.0 216.1 90.0 213.2 2.9 -- -- -- 42. BD ( 1) O 12- O 13 90.0 243.4 0.6 279.2 89.5 0.6 27.1 89.5 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. O 8:- O 9-: N 7 41.7/58.3 4.0338 39 13 55 56 13 2. O 13:- O 12-: N 11 41.6/58.4 4.0440 42 18 61 62 18 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 13. LP ( 1) N 7 45. BD*( 2) C 1- C 6 21.81 0.30 0.073 13. LP ( 1) N 7 59. BD*( 1) O 8- O 9 891.34 0.07 0.227 13. LP ( 1) N 7 116. RY ( 4) C 6 2.16 1.30 0.047 13. LP ( 1) N 7 131. RY ( 9) N 7 1.70 1.44 0.044 13. LP ( 1) N 7 133. RY ( 1) O 8 5.77 1.31 0.078 13. LP ( 1) N 7 142. RY (10) O 8 0.54 2.35 0.032 13. LP ( 1) N 7 143. RY ( 1) O 9 5.91 1.31 0.079 13. LP ( 1) N 7 152. RY (10) O 9 0.56 2.36 0.033 14. LP ( 1) O 8 56. BD*( 1) C 6- N 7 3.40 0.92 0.050 14. LP ( 1) O 8 58. BD*( 1) N 7- O 9 1.96 1.08 0.041 14. LP ( 1) O 8 123. RY ( 1) N 7 3.95 1.79 0.075 14. LP ( 1) O 8 124. RY ( 2) N 7 0.63 2.14 0.033 14. LP ( 1) O 8 126. RY ( 4) N 7 0.51 3.12 0.036 14. LP ( 1) O 8 127. RY ( 5) N 7 1.20 2.83 0.052 15. LP ( 2) O 8 43. BD*( 1) C 1- C 2 0.52 0.81 0.018 15. LP ( 2) O 8 55. BD*( 1) C 5- C 6 0.94 0.81 0.025 15. LP ( 2) O 8 56. BD*( 1) C 6- N 7 13.48 0.55 0.077 15. LP ( 2) O 8 58. BD*( 1) N 7- O 9 20.21 0.71 0.107 15. LP ( 2) O 8 123. RY ( 1) N 7 0.76 1.42 0.029 15. LP ( 2) O 8 124. RY ( 2) N 7 2.19 1.77 0.056 15. LP ( 2) O 8 126. RY ( 4) N 7 0.93 2.75 0.045 15. LP ( 2) O 8 127. RY ( 5) N 7 1.13 2.46 0.047 16. LP ( 1) O 9 56. BD*( 1) C 6- N 7 3.38 0.92 0.050 16. LP ( 1) O 9 57. BD*( 1) N 7- O 8 1.98 1.07 0.041 16. LP ( 1) O 9 123. RY ( 1) N 7 3.75 1.79 0.073 16. LP ( 1) O 9 124. RY ( 2) N 7 0.80 2.13 0.037 16. LP ( 1) O 9 126. RY ( 4) N 7 0.56 3.11 0.037 16. LP ( 1) O 9 127. RY ( 5) N 7 1.16 2.82 0.051 17. LP ( 2) O 9 44. BD*( 1) C 1- C 6 0.93 0.81 0.025 17. LP ( 2) O 9 53. BD*( 2) C 4- C 5 0.91 0.39 0.017 17. LP ( 2) O 9 56. BD*( 1) C 6- N 7 14.04 0.55 0.079 17. LP ( 2) O 9 57. BD*( 1) N 7- O 8 20.48 0.70 0.107 17. LP ( 2) O 9 123. RY ( 1) N 7 0.85 1.42 0.031 17. LP ( 2) O 9 124. RY ( 2) N 7 2.23 1.76 0.056 17. LP ( 2) O 9 126. RY ( 4) N 7 0.83 2.74 0.043 17. LP ( 2) O 9 127. RY ( 5) N 7 1.27 2.45 0.050 18. LP ( 1) N 11 48. BD*( 2) C 2- C 3 21.31 0.30 0.071 18. LP ( 1) N 11 62. BD*( 1) O 12- O 13 897.20 0.07 0.227 18. LP ( 1) N 11 76. RY ( 4) C 2 1.52 1.51 0.043 18. LP ( 1) N 11 162. RY ( 9) N 11 1.71 1.33 0.043 18. LP ( 1) N 11 164. RY ( 1) O 12 5.88 1.31 0.078 18. LP ( 1) N 11 173. RY (10) O 12 0.59 2.36 0.033 18. LP ( 1) N 11 174. RY ( 1) O 13 5.80 1.31 0.078 18. LP ( 1) N 11 183. RY (10) O 13 0.58 2.36 0.033 19. LP ( 1) O 12 49. BD*( 1) C 2- N 11 3.18 0.92 0.048 19. LP ( 1) O 12 61. BD*( 1) N 11- O 13 2.05 1.08 0.042 19. LP ( 1) O 12 154. RY ( 1) N 11 3.91 1.79 0.075 19. LP ( 1) O 12 155. RY ( 2) N 11 0.73 2.13 0.035 19. LP ( 1) O 12 158. RY ( 5) N 11 1.56 2.99 0.061 20. LP ( 2) O 12 44. BD*( 1) C 1- C 6 0.56 0.82 0.019 20. LP ( 2) O 12 47. BD*( 1) C 2- C 3 0.83 0.79 0.023 20. LP ( 2) O 12 49. BD*( 1) C 2- N 11 14.16 0.55 0.079 20. LP ( 2) O 12 61. BD*( 1) N 11- O 13 20.12 0.71 0.106 20. LP ( 2) O 12 154. RY ( 1) N 11 0.73 1.42 0.029 20. LP ( 2) O 12 155. RY ( 2) N 11 2.26 1.76 0.056 20. LP ( 2) O 12 157. RY ( 4) N 11 2.08 2.58 0.065 21. LP ( 1) O 13 49. BD*( 1) C 2- N 11 3.28 0.92 0.049 21. LP ( 1) O 13 60. BD*( 1) N 11- O 12 1.89 1.08 0.040 21. LP ( 1) O 13 154. RY ( 1) N 11 3.83 1.79 0.074 21. LP ( 1) O 13 155. RY ( 2) N 11 0.76 2.13 0.036 21. LP ( 1) O 13 157. RY ( 4) N 11 1.63 2.96 0.062 22. LP ( 2) O 13 43. BD*( 1) C 1- C 2 0.82 0.82 0.023 22. LP ( 2) O 13 49. BD*( 1) C 2- N 11 13.75 0.55 0.078 22. LP ( 2) O 13 50. BD*( 1) C 3- C 4 0.67 0.84 0.021 22. LP ( 2) O 13 60. BD*( 1) N 11- O 12 20.02 0.71 0.106 22. LP ( 2) O 13 154. RY ( 1) N 11 0.81 1.42 0.030 22. LP ( 2) O 13 155. RY ( 2) N 11 2.15 1.76 0.055 22. LP ( 2) O 13 158. RY ( 5) N 11 2.04 2.62 0.065 23. BD ( 1) C 1- C 2 44. BD*( 1) C 1- C 6 1.42 1.17 0.036 23. BD ( 1) C 1- C 2 46. BD*( 1) C 1- H 14 1.43 1.11 0.036 23. BD ( 1) C 1- C 2 47. BD*( 1) C 2- C 3 2.29 1.14 0.046 23. BD ( 1) C 1- C 2 51. BD*( 1) C 3- H 10 1.27 1.10 0.033 23. BD ( 1) C 1- C 2 56. BD*( 1) C 6- N 7 3.66 0.91 0.052 23. BD ( 1) C 1- C 2 61. BD*( 1) N 11- O 13 1.70 1.06 0.038 23. BD ( 1) C 1- C 2 83. RY ( 1) C 3 0.67 1.54 0.029 23. BD ( 1) C 1- C 2 113. RY ( 1) C 6 1.53 1.70 0.046 23. BD ( 1) C 1- C 2 114. RY ( 2) C 6 0.69 1.88 0.032 23. BD ( 1) C 1- C 2 154. RY ( 1) N 11 1.16 1.77 0.041 24. BD ( 1) C 1- C 6 43. BD*( 1) C 1- C 2 1.36 1.17 0.035 24. BD ( 1) C 1- C 6 46. BD*( 1) C 1- H 14 1.48 1.11 0.036 24. BD ( 1) C 1- C 6 49. BD*( 1) C 2- N 11 3.45 0.90 0.050 24. BD ( 1) C 1- C 6 52. BD*( 1) C 4- C 5 0.53 1.34 0.024 24. BD ( 1) C 1- C 6 53. BD*( 2) C 4- C 5 2.90 0.75 0.042 24. BD ( 1) C 1- C 6 55. BD*( 1) C 5- C 6 3.78 1.16 0.059 24. BD ( 1) C 1- C 6 58. BD*( 1) N 7- O 9 1.54 1.07 0.036 24. BD ( 1) C 1- C 6 73. RY ( 1) C 2 1.19 1.73 0.040 24. BD ( 1) C 1- C 6 74. RY ( 2) C 2 1.23 1.79 0.042 24. BD ( 1) C 1- C 6 103. RY ( 1) C 5 0.56 1.40 0.025 24. BD ( 1) C 1- C 6 123. RY ( 1) N 7 1.29 1.78 0.043 25. BD ( 2) C 1- C 6 48. BD*( 2) C 2- C 3 18.59 0.27 0.063 25. BD ( 2) C 1- C 6 54. BD*( 3) C 4- C 5 19.18 0.37 0.075 25. BD ( 2) C 1- C 6 59. BD*( 1) O 8- O 9 1.37 0.05 0.008 25. BD ( 2) C 1- C 6 79. RY ( 7) C 2 0.62 1.80 0.030 25. BD ( 2) C 1- C 6 106. RY ( 4) C 5 2.16 1.14 0.044 25. BD ( 2) C 1- C 6 128. RY ( 6) N 7 1.07 1.75 0.039 26. BD ( 1) C 1- H 14 43. BD*( 1) C 1- C 2 0.61 1.04 0.023 26. BD ( 1) C 1- H 14 44. BD*( 1) C 1- C 6 0.52 1.04 0.021 26. BD ( 1) C 1- H 14 47. BD*( 1) C 2- C 3 4.18 1.01 0.058 26. BD ( 1) C 1- H 14 49. BD*( 1) C 2- N 11 1.24 0.77 0.028 26. BD ( 1) C 1- H 14 55. BD*( 1) C 5- C 6 3.78 1.04 0.056 26. BD ( 1) C 1- H 14 56. BD*( 1) C 6- N 7 1.13 0.78 0.026 26. BD ( 1) C 1- H 14 74. RY ( 2) C 2 1.16 1.66 0.039 26. BD ( 1) C 1- H 14 114. RY ( 2) C 6 1.08 1.75 0.039 27. BD ( 1) C 2- C 3 43. BD*( 1) C 1- C 2 2.24 1.16 0.046 27. BD ( 1) C 2- C 3 46. BD*( 1) C 1- H 14 1.24 1.11 0.033 27. BD ( 1) C 2- C 3 50. BD*( 1) C 3- C 4 2.20 1.18 0.046 27. BD ( 1) C 2- C 3 51. BD*( 1) C 3- H 10 1.29 1.10 0.034 27. BD ( 1) C 2- C 3 52. BD*( 1) C 4- C 5 1.37 1.34 0.038 27. BD ( 1) C 2- C 3 53. BD*( 2) C 4- C 5 6.10 0.75 0.060 27. BD ( 1) C 2- C 3 60. BD*( 1) N 11- O 12 1.88 1.06 0.040 27. BD ( 1) C 2- C 3 64. RY ( 2) C 1 0.59 1.83 0.029 27. BD ( 1) C 2- C 3 94. RY ( 2) C 4 1.57 1.53 0.044 27. BD ( 1) C 2- C 3 154. RY ( 1) N 11 1.12 1.77 0.040 28. BD ( 2) C 2- C 3 45. BD*( 2) C 1- C 6 23.33 0.28 0.073 28. BD ( 2) C 2- C 3 54. BD*( 3) C 4- C 5 16.97 0.37 0.071 28. BD ( 2) C 2- C 3 62. BD*( 1) O 12- O 13 1.57 0.05 0.008 28. BD ( 2) C 2- C 3 66. RY ( 4) C 1 1.54 0.92 0.034 28. BD ( 2) C 2- C 3 67. RY ( 5) C 1 0.54 2.17 0.031 28. BD ( 2) C 2- C 3 96. RY ( 4) C 4 1.54 1.03 0.036 28. BD ( 2) C 2- C 3 159. RY ( 6) N 11 1.00 1.84 0.038 29. BD ( 1) C 2- N 11 44. BD*( 1) C 1- C 6 1.41 1.27 0.038 29. BD ( 1) C 2- N 11 50. BD*( 1) C 3- C 4 1.09 1.29 0.033 29. BD ( 1) C 2- N 11 64. RY ( 2) C 1 0.73 1.93 0.033 29. BD ( 1) C 2- N 11 83. RY ( 1) C 3 0.64 1.64 0.029 29. BD ( 1) C 2- N 11 165. RY ( 2) O 12 1.58 1.84 0.048 29. BD ( 1) C 2- N 11 175. RY ( 2) O 13 1.60 1.84 0.048 30. BD ( 1) C 3- C 4 49. BD*( 1) C 2- N 11 4.05 0.92 0.054 30. BD ( 1) C 3- C 4 51. BD*( 1) C 3- H 10 1.81 1.11 0.040 30. BD ( 1) C 3- C 4 52. BD*( 1) C 4- C 5 2.63 1.35 0.053 30. BD ( 1) C 3- C 4 53. BD*( 2) C 4- C 5 1.33 0.76 0.028 30. BD ( 1) C 3- C 4 73. RY ( 1) C 2 0.65 1.75 0.030 30. BD ( 1) C 3- C 4 74. RY ( 2) C 2 1.24 1.80 0.042 30. BD ( 1) C 3- C 4 103. RY ( 1) C 5 0.55 1.42 0.025 30. BD ( 1) C 3- C 4 104. RY ( 2) C 5 1.45 1.28 0.039 31. BD ( 1) C 3- H 10 43. BD*( 1) C 1- C 2 3.39 1.06 0.054 31. BD ( 1) C 3- H 10 47. BD*( 1) C 2- C 3 0.64 1.03 0.023 31. BD ( 1) C 3- H 10 49. BD*( 1) C 2- N 11 1.02 0.80 0.026 31. BD ( 1) C 3- H 10 52. BD*( 1) C 4- C 5 1.84 1.24 0.043 31. BD ( 1) C 3- H 10 53. BD*( 2) C 4- C 5 0.89 0.64 0.021 31. BD ( 1) C 3- H 10 74. RY ( 2) C 2 1.32 1.69 0.042 31. BD ( 1) C 3- H 10 94. RY ( 2) C 4 0.58 1.43 0.026 32. BD ( 1) C 4- C 5 50. BD*( 1) C 3- C 4 1.34 1.23 0.036 32. BD ( 1) C 4- C 5 55. BD*( 1) C 5- C 6 0.95 1.21 0.030 32. BD ( 1) C 4- C 5 56. BD*( 1) C 6- N 7 1.63 0.95 0.035 32. BD ( 1) C 4- C 5 84. RY ( 2) C 3 0.74 1.71 0.032 32. BD ( 1) C 4- C 5 113. RY ( 1) C 6 1.07 1.75 0.039 32. BD ( 1) C 4- C 5 114. RY ( 2) C 6 0.85 1.92 0.036 33. BD ( 2) C 4- C 5 44. BD*( 1) C 1- C 6 3.77 0.85 0.051 33. BD ( 2) C 4- C 5 46. BD*( 1) C 1- H 14 0.52 0.80 0.018 33. BD ( 2) C 4- C 5 47. BD*( 1) C 2- C 3 3.16 0.82 0.045 33. BD ( 2) C 4- C 5 49. BD*( 1) C 2- N 11 1.63 0.59 0.028 33. BD ( 2) C 4- C 5 50. BD*( 1) C 3- C 4 2.93 0.87 0.045 33. BD ( 2) C 4- C 5 51. BD*( 1) C 3- H 10 5.66 0.79 0.059 33. BD ( 2) C 4- C 5 53. BD*( 2) C 4- C 5 0.63 0.44 0.015 33. BD ( 2) C 4- C 5 55. BD*( 1) C 5- C 6 5.50 0.85 0.061 33. BD ( 2) C 4- C 5 56. BD*( 1) C 6- N 7 14.31 0.59 0.082 33. BD ( 2) C 4- C 5 84. RY ( 2) C 3 1.26 1.35 0.037 33. BD ( 2) C 4- C 5 113. RY ( 1) C 6 1.00 1.39 0.033 33. BD ( 2) C 4- C 5 114. RY ( 2) C 6 1.99 1.56 0.050 33. BD ( 2) C 4- C 5 115. RY ( 3) C 6 0.75 1.42 0.029 34. BD ( 3) C 4- C 5 45. BD*( 2) C 1- C 6 17.64 0.29 0.064 34. BD ( 3) C 4- C 5 48. BD*( 2) C 2- C 3 23.30 0.28 0.072 34. BD ( 3) C 4- C 5 86. RY ( 4) C 3 0.77 1.01 0.025 34. BD ( 3) C 4- C 5 87. RY ( 5) C 3 1.00 2.06 0.040 34. BD ( 3) C 4- C 5 106. RY ( 4) C 5 0.52 1.14 0.022 34. BD ( 3) C 4- C 5 117. RY ( 5) C 6 0.57 2.20 0.032 34. BD ( 3) C 4- C 5 120. RY ( 8) C 6 0.57 1.85 0.029 35. BD ( 1) C 5- C 6 44. BD*( 1) C 1- C 6 1.00 1.17 0.031 35. BD ( 1) C 5- C 6 46. BD*( 1) C 1- H 14 1.33 1.12 0.034 35. BD ( 1) C 5- C 6 50. BD*( 1) C 3- C 4 1.10 1.19 0.032 35. BD ( 1) C 5- C 6 52. BD*( 1) C 4- C 5 2.17 1.35 0.048 35. BD ( 1) C 5- C 6 53. BD*( 2) C 4- C 5 3.04 0.76 0.043 35. BD ( 1) C 5- C 6 56. BD*( 1) C 6- N 7 0.53 0.91 0.020 35. BD ( 1) C 5- C 6 57. BD*( 1) N 7- O 8 1.84 1.07 0.040 35. BD ( 1) C 5- C 6 64. RY ( 2) C 1 0.63 1.84 0.030 35. BD ( 1) C 5- C 6 93. RY ( 1) C 4 2.21 1.37 0.049 35. BD ( 1) C 5- C 6 123. RY ( 1) N 7 0.92 1.78 0.036 36. BD ( 1) C 6- N 7 43. BD*( 1) C 1- C 2 1.29 1.27 0.036 36. BD ( 1) C 6- N 7 52. BD*( 1) C 4- C 5 0.68 1.44 0.028 36. BD ( 1) C 6- N 7 64. RY ( 2) C 1 0.85 1.93 0.036 36. BD ( 1) C 6- N 7 134. RY ( 2) O 8 1.54 1.84 0.048 36. BD ( 1) C 6- N 7 144. RY ( 2) O 9 1.60 1.83 0.048 37. BD ( 1) N 7- O 8 55. BD*( 1) C 5- C 6 0.53 1.49 0.025 37. BD ( 1) N 7- O 8 113. RY ( 1) C 6 2.01 2.03 0.057 38. BD ( 1) N 7- O 9 44. BD*( 1) C 1- C 6 0.71 1.49 0.029 38. BD ( 1) N 7- O 9 113. RY ( 1) C 6 1.68 2.03 0.052 39. BD ( 1) O 8- O 9 125. RY ( 3) N 7 8.10 2.32 0.122 40. BD ( 1) N 11- O 12 47. BD*( 1) C 2- C 3 0.56 1.47 0.026 40. BD ( 1) N 11- O 12 73. RY ( 1) C 2 1.84 2.07 0.055 41. BD ( 1) N 11- O 13 43. BD*( 1) C 1- C 2 0.62 1.50 0.027 41. BD ( 1) N 11- O 13 73. RY ( 1) C 2 1.84 2.07 0.055 42. BD ( 1) O 12- O 13 156. RY ( 3) N 11 8.02 2.32 0.122 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H2N2O4) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.26846 2. CR ( 1) C 2 2.00000 -10.30327 3. CR ( 1) C 3 2.00000 -10.28906 4. CR ( 1) C 4 2.00000 -10.27104 5. CR ( 1) C 5 2.00000 -10.26224 6. CR ( 1) C 6 2.00000 -10.31241 7. CR ( 1) N 7 2.00000 -14.59637 8. CR ( 1) O 8 2.00000 -19.20479 9. CR ( 1) O 9 2.00000 -19.20573 10. CR ( 1) N 11 2.00000 -14.60492 11. CR ( 1) O 12 2.00000 -19.21201 12. CR ( 1) O 13 2.00000 -19.21142 13. LP ( 1) N 7 1.17709 -0.34017 59(v),45(v),143(v),133(v) 116(v),131(g),152(v),142(v) 14. LP ( 1) O 8 1.98116 -0.68310 123(v),56(v),58(v),127(v) 124(v),126(v) 15. LP ( 2) O 8 1.89559 -0.31250 58(v),56(v),124(v),127(v) 55(r),126(v),123(v),43(r) 16. LP ( 1) O 9 1.98111 -0.68111 123(v),56(v),57(v),127(v) 124(v),126(v) 17. LP ( 2) O 9 1.89129 -0.31041 57(v),56(v),124(v),127(v) 44(r),53(r),123(v),126(v) 18. LP ( 1) N 11 1.17598 -0.34753 62(v),48(v),164(v),174(v) 162(g),76(v),173(v),183(v) 19. LP ( 1) O 12 1.98028 -0.68945 154(v),49(v),61(v),158(v) 155(v) 20. LP ( 2) O 12 1.89219 -0.31829 61(v),49(v),155(v),157(v) 47(r),154(v),44(r) 21. LP ( 1) O 13 1.98075 -0.69012 154(v),49(v),60(v),157(v) 155(v) 22. LP ( 2) O 13 1.89448 -0.31937 60(v),49(v),155(v),158(v) 43(r),154(v),50(r) 23. BD ( 1) C 1- C 2 1.97735 -0.66931 56(v),47(g),61(v),113(v) 46(g),44(g),51(v),154(v) 114(v),83(v) 24. BD ( 1) C 1- C 6 1.96732 -0.66810 55(g),49(v),53(v),58(v) 46(g),43(g),123(v),74(v) 73(v),103(v),52(v) 25. BD ( 2) C 1- C 6 1.66388 -0.31956 54(v),48(v),106(v),59(r) 128(v),79(v) 26. BD ( 1) C 1- H 14 1.96917 -0.54029 47(v),55(v),49(v),74(v) 56(v),114(v),43(g),44(g) 27. BD ( 1) C 2- C 3 1.95443 -0.66536 53(v),43(g),50(g),60(v) 94(v),52(v),51(g),46(v) 154(v),64(v) 28. BD ( 2) C 2- C 3 1.65693 -0.32119 45(v),54(v),62(r),96(v) 66(v),159(v),67(v) 29. BD ( 1) C 2- N 11 1.98658 -0.76905 175(v),165(v),44(v),50(v) 64(v),83(v) 30. BD ( 1) C 3- C 4 1.98065 -0.68148 49(v),52(g),51(g),104(v) 53(g),74(v),73(v),103(v) 31. BD ( 1) C 3- H 10 1.98257 -0.56304 43(v),52(v),74(v),49(v) 53(v),47(g),94(v) 32. BD ( 1) C 4- C 5 1.98997 -0.71093 56(v),50(g),113(v),55(g) 114(v),84(v) 33. BD ( 2) C 4- C 5 1.91222 -0.35328 56(v),51(v),55(g),44(v) 47(v),50(g),114(v),49(r) 84(v),113(v),115(v),53(g) 46(r) 34. BD ( 3) C 4- C 5 1.64056 -0.32401 48(v),45(v),87(v),86(v) 117(v),120(v),106(g) 35. BD ( 1) C 5- C 6 1.97628 -0.67386 53(g),93(v),52(g),57(v) 46(v),50(v),44(g),123(v) 64(v),56(g) 36. BD ( 1) C 6- N 7 1.99122 -0.76912 144(v),134(v),43(v),64(v) 52(v) 37. BD ( 1) N 7- O 8 1.99533 -0.99257 113(v),55(v) 38. BD ( 1) N 7- O 9 1.99545 -0.99533 113(v),44(v) 39. BD ( 1) O 8- O 9 1.99210 -0.32445 125(v) 40. BD ( 1) N 11- O 12 1.99520 -1.00214 73(v),47(v) 41. BD ( 1) N 11- O 13 1.99557 -1.00014 73(v),43(v) 42. BD ( 1) O 12- O 13 1.99140 -0.33155 156(v) ------ non-Lewis ---------------------------------- 43. BD*( 1) C 1- C 2 0.01816 0.49741 44. BD*( 1) C 1- C 6 0.02460 0.49830 45. BD*( 2) C 1- C 6 0.33357 -0.03646 46. BD*( 1) C 1- H 14 0.01405 0.44474 47. BD*( 1) C 2- C 3 0.02383 0.46728 48. BD*( 2) C 2- C 3 0.36981 -0.04770 49. BD*( 1) C 2- N 11 0.10890 0.23429 50. BD*( 1) C 3- C 4 0.01391 0.51717 51. BD*( 1) C 3- H 10 0.01981 0.43209 52. BD*( 1) C 4- C 5 0.01138 0.67332 53. BD*( 2) C 4- C 5 0.06804 0.08180 54. BD*( 3) C 4- C 5 0.22488 0.04709 55. BD*( 1) C 5- C 6 0.02794 0.49612 56. BD*( 1) C 6- N 7 0.12763 0.24041 57. BD*( 1) N 7- O 8 0.05836 0.39331 58. BD*( 1) N 7- O 9 0.05691 0.39936 59. BD*( 1) O 8- O 9 0.86465 -0.26762 60. BD*( 1) N 11- O 12 0.05664 0.39106 61. BD*( 1) N 11- O 13 0.05725 0.38766 62. BD*( 1) O 12- O 13 0.87661 -0.27562 63. RY ( 1) C 1 0.00478 0.75684 64. RY ( 2) C 1 0.00422 1.16121 65. RY ( 3) C 1 0.00082 1.17299 66. RY ( 4) C 1 0.00075 0.60061 67. RY ( 5) C 1 0.00065 1.85042 68. RY ( 6) C 1 0.00014 2.32502 69. RY ( 7) C 1 0.00008 2.17515 70. RY ( 8) C 1 0.00003 4.06376 71. RY ( 9) C 1 0.00001 1.71619 72. RY (10) C 1 0.00001 2.28526 73. RY ( 1) C 2 0.00740 1.06534 74. RY ( 2) C 2 0.00502 1.12258 75. RY ( 3) C 2 0.00155 0.94992 76. RY ( 4) C 2 0.00093 1.16551 77. RY ( 5) C 2 0.00083 1.67296 78. RY ( 6) C 2 0.00043 2.39540 79. RY ( 7) C 2 0.00024 1.48404 80. RY ( 8) C 2 0.00014 2.75018 81. RY ( 9) C 2 0.00004 3.55321 82. RY (10) C 2 0.00001 2.29655 83. RY ( 1) C 3 0.00528 0.87171 84. RY ( 2) C 3 0.00268 0.99994 85. RY ( 3) C 3 0.00083 1.34730 86. RY ( 4) C 3 0.00076 0.68750 87. RY ( 5) C 3 0.00061 1.73835 88. RY ( 6) C 3 0.00012 2.22986 89. RY ( 7) C 3 0.00005 2.44539 90. RY ( 8) C 3 0.00002 3.49960 91. RY ( 9) C 3 0.00001 1.73945 92. RY (10) C 3 0.00000 2.21028 93. RY ( 1) C 4 0.00383 0.69190 94. RY ( 2) C 4 0.00210 0.86541 95. RY ( 3) C 4 0.00078 1.98071 96. RY ( 4) C 4 0.00039 0.71219 97. RY ( 5) C 4 0.00024 1.14463 98. RY ( 6) C 4 0.00006 2.16220 99. RY ( 7) C 4 0.00005 3.97497 100. RY ( 8) C 4 0.00001 1.62958 101. RY ( 9) C 4 0.00001 2.14254 102. RY (10) C 4 0.00000 2.46918 103. RY ( 1) C 5 0.00457 0.73561 104. RY ( 2) C 5 0.00261 0.60269 105. RY ( 3) C 5 0.00065 1.72954 106. RY ( 4) C 5 0.00058 0.81796 107. RY ( 5) C 5 0.00024 1.42395 108. RY ( 6) C 5 0.00007 2.38871 109. RY ( 7) C 5 0.00002 2.79664 110. RY ( 8) C 5 0.00001 3.15700 111. RY ( 9) C 5 0.00001 1.77971 112. RY (10) C 5 0.00000 2.37411 113. RY ( 1) C 6 0.01026 1.03503 114. RY ( 2) C 6 0.00470 1.20784 115. RY ( 3) C 6 0.00212 1.06889 116. RY ( 4) C 6 0.00103 0.95487 117. RY ( 5) C 6 0.00073 1.87724 118. RY ( 6) C 6 0.00046 2.28462 119. RY ( 7) C 6 0.00029 2.44522 120. RY ( 8) C 6 0.00027 1.52698 121. RY ( 9) C 6 0.00006 3.77823 122. RY (10) C 6 0.00001 2.29182 123. RY ( 1) N 7 0.01602 1.11114 124. RY ( 2) N 7 0.00948 1.45335 125. RY ( 3) N 7 0.00558 1.99384 126. RY ( 4) N 7 0.00342 2.43297 127. RY ( 5) N 7 0.00325 2.14283 128. RY ( 6) N 7 0.00117 1.42621 129. RY ( 7) N 7 0.00057 1.45277 130. RY ( 8) N 7 0.00020 3.14909 131. RY ( 9) N 7 0.00002 1.09648 132. RY (10) N 7 0.00000 2.43503 133. RY ( 1) O 8 0.00239 0.97081 134. RY ( 2) O 8 0.00229 1.07067 135. RY ( 3) O 8 0.00067 1.91189 136. RY ( 4) O 8 0.00007 1.92498 137. RY ( 5) O 8 0.00004 1.71584 138. RY ( 6) O 8 0.00003 1.81044 139. RY ( 7) O 8 0.00001 2.30399 140. RY ( 8) O 8 0.00001 1.95998 141. RY ( 9) O 8 0.00000 3.14426 142. RY (10) O 8 0.00000 2.01275 143. RY ( 1) O 9 0.00246 0.97060 144. RY ( 2) O 9 0.00235 1.05898 145. RY ( 3) O 9 0.00068 1.89072 146. RY ( 4) O 9 0.00006 2.21212 147. RY ( 5) O 9 0.00003 1.55460 148. RY ( 6) O 9 0.00002 1.80922 149. RY ( 7) O 9 0.00001 2.39505 150. RY ( 8) O 9 0.00001 1.75916 151. RY ( 9) O 9 0.00000 3.13169 152. RY (10) O 9 0.00000 2.01857 153. RY ( 1) H 10 0.00129 0.54119 154. RY ( 1) N 11 0.01618 1.10314 155. RY ( 2) N 11 0.00933 1.44372 156. RY ( 3) N 11 0.00554 1.98391 157. RY ( 4) N 11 0.00340 2.26489 158. RY ( 5) N 11 0.00337 2.30052 159. RY ( 6) N 11 0.00117 1.51988 160. RY ( 7) N 11 0.00021 2.60622 161. RY ( 8) N 11 0.00010 1.98015 162. RY ( 9) N 11 0.00003 0.98224 163. RY (10) N 11 0.00001 2.39866 164. RY ( 1) O 12 0.00243 0.96465 165. RY ( 2) O 12 0.00232 1.06931 166. RY ( 3) O 12 0.00070 1.91908 167. RY ( 4) O 12 0.00007 1.60573 168. RY ( 5) O 12 0.00005 2.03226 169. RY ( 6) O 12 0.00003 1.79213 170. RY ( 7) O 12 0.00001 2.25727 171. RY ( 8) O 12 0.00001 2.03914 172. RY ( 9) O 12 0.00000 3.09040 173. RY (10) O 12 0.00000 2.01566 174. RY ( 1) O 13 0.00240 0.96390 175. RY ( 2) O 13 0.00228 1.06824 176. RY ( 3) O 13 0.00069 1.89170 177. RY ( 4) O 13 0.00008 1.47904 178. RY ( 5) O 13 0.00005 2.08648 179. RY ( 6) O 13 0.00003 1.79250 180. RY ( 7) O 13 0.00001 2.30698 181. RY ( 8) O 13 0.00001 2.01327 182. RY ( 9) O 13 0.00000 3.13161 183. RY (10) O 13 0.00000 2.01316 184. RY ( 1) H 14 0.00178 0.58891 ------------------------------- Total Lewis 80.46407 ( 95.7906%) Valence non-Lewis 3.35695 ( 3.9964%) Rydberg non-Lewis 0.17898 ( 0.2131%) ------------------------------- Total unit 1 84.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 7 1 8 2 9 2 11 1 12 2 13 2 END BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 11 S 3 4 S 3 10 T 4 5 S 5 6 S 6 7 S 7 8 S 7 9 S 8 9 S 11 12 S 11 13 S 12 13 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Cs symmetry, 2 symmetry operator(s), 1 unique atom permutation(s) 2 initial TOPO matrices: NLS = 1; NBI = 1; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 2/2 0.12470746 2 32 0 143 0 2.523 1.312 2 16/198 0.09426142 19 3218 0 488 0 0.376 0.162 3 126/794 0.08815603 147 5214 -16 1630 0 0.209 0.105 QPNRT(126/794): D(0)=0.12831108; D(w)=0.08815603; dbmax=0.209; dbrms=0.105 Timing(sec): search=51.68; Gram matrix=16.15; minimize=1.34; other=0.88 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 2 0 0 0 0 0 0 0 1 2. C 1 0 2 0 0 0 0 0 0 0 1 0 0 0 3. C 0 2 0 1 0 0 0 0 0 1 0 0 0 0 4. C 0 0 1 0 3 0 0 0 0 0 0 0 0 0 5. C 0 0 0 3 0 1 0 0 0 0 0 0 0 0 6. C 2 0 0 0 1 0 1 0 0 0 0 0 0 0 7. N 0 0 0 0 0 1 0 1 2 0 0 0 0 0 8. O 0 0 0 0 0 0 1 3 0 0 0 0 0 0 9. O 0 0 0 0 0 0 2 0 2 0 0 0 0 0 10. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 11. N 0 1 0 0 0 0 0 0 0 0 0 2 1 0 12. O 0 0 0 0 0 0 0 0 0 0 2 2 0 0 13. O 0 0 0 0 0 0 0 0 0 0 1 0 3 0 14. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 2.19 2 2.18 ( N 11- O 12), N 11- O 13, O 12, ( O 13) 3 2.18 N 7- O 8, ( N 7- O 9), ( O 8), O 9 4 2.17 N 7- O 8, ( N 7- O 9), ( N 11- O 12), N 11- O 13, ( O 8), O 9, O 12, ( O 13) 5 1.95 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6 6 1.94 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( N 11- O 12), N 11- O 13, O 12, ( O 13) 7 1.93 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, N 7- O 8, ( N 7- O 9), ( O 8), O 9 8 1.93 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, N 7- O 8, ( N 7- O 9), ( N 11- O 12), N 11- O 13, ( O 8), O 9, O 12, ( O 13) 9 1.93 ( C 2- C 3), C 2- N 11, ( N 11- O 12), O 12- O 13, C 3, ( O 13) 10 1.92 ( C 2- C 3), C 2- N 11, N 7- O 8, ( N 7- O 9), ( N 11- O 12), O 12- O 13, C 3, ( O 8), O 9, ( O 13) 11 1.58 ( N 7- O 8), O 8- O 9, N 7, ( O 9) 12 1.58 ( N 7- O 8), O 8- O 9, ( N 11- O 12), N 11- O 13, N 7, ( O 9), O 12, ( O 13) 13 1.57 N 7- O 8, ( N 7- O 9), ( N 7- O 9), O 8- O 9, N 7, ( O 8), ( O 8), O 9 14 1.57 N 7- O 8, ( N 7- O 9), ( N 7- O 9), O 8- O 9, ( N 11- O 12), N 11- O 13, N 7, ( O 8), ( O 8), O 9, O 12, ( O 13) 15 1.55 ( N 11- O 13), O 12- O 13, N 11, ( O 12) 16 1.54 N 7- O 8, ( N 7- O 9), ( N 11- O 13), O 12- O 13, ( O 8), O 9, N 11, ( O 12) 17 1.54 ( N 11- O 12), ( N 11- O 12), N 11- O 13, O 12- O 13, N 11, O 12, ( O 13), ( O 13) 18 1.53 N 7- O 8, ( N 7- O 9), ( N 11- O 12), ( N 11- O 12), N 11- O 13, O 12- O 13, ( O 8), O 9, N 11, O 12, ( O 13), ( O 13) 19 1.48 ( C 1- C 6), C 6- N 7, ( N 7- O 9), O 8- O 9, C 1, ( O 8) 20 1.48 ( C 1- C 6), C 6- N 7, ( N 7- O 9), O 8- O 9, ( N 11- O 12), N 11- O 13, C 1, ( O 8), O 12, ( O 13) 21 1.34 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( N 7- O 8), O 8- O 9, N 7, ( O 9) 22 1.33 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( N 7- O 8), O 8- O 9, ( N 11- O 12), N 11- O 13, N 7, ( O 9), O 12, ( O 13) 23 1.33 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, N 7- O 8, ( N 7- O 9), ( N 7- O 9), O 8- O 9, N 7, ( O 8), ( O 8), O 9 24 1.32 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, N 7- O 8, ( N 7- O 9), ( N 7- O 9), O 8- O 9, ( N 11- O 12), N 11- O 13, N 7, ( O 8), ( O 8), O 9, O 12, ( O 13) 25 1.31 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( N 11- O 13), O 12- O 13, N 11, ( O 12) 26 1.30 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, N 7- O 8, ( N 7- O 9), ( N 11- O 13), O 12- O 13, ( O 8), O 9, N 11, ( O 12) 27 1.30 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( N 11- O 12), ( N 11- O 12), N 11- O 13, O 12- O 13, N 11, O 12, ( O 13), ( O 13) 28 1.29 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, N 7- O 8, ( N 7- O 9), ( N 11- O 12), ( N 11- O 12), N 11- O 13, O 12- O 13, ( O 8), O 9, N 11, O 12, ( O 13), ( O 13) 29 1.03 ( N 11- O 12), ( N 11- O 12), N 11- O 13, O 12- O 13, N 11, O 12, ( O 13), ( O 13) 30 1.02 ( N 11- O 13), O 12- O 13, N 11, ( O 12) 31 1.02 ( N 7- O 8), N 7- O 9, ( N 11- O 12), O 12- O 13, O 8, ( O 9), N 11, ( O 13) 32 1.02 N 7- O 8, ( N 7- O 9), ( N 11- O 12), ( N 11- O 12), N 11- O 13, O 12- O 13, ( O 8), O 9, N 11, O 12, ( O 13), ( O 13) 33 1.01 N 7- O 8, ( N 7- O 9), ( N 11- O 13), O 12- O 13, ( O 8), O 9, N 11, ( O 12) 34 1.01 ( N 7- O 9), O 8- O 9, ( N 11- O 12), ( N 11- O 12), N 11- O 13, N 11- O 13, N 7, ( O 8), O 12, O 12, ( O 13), ( O 13) 35 1.01 ( N 7- O 9), O 8- O 9, N 11- O 12, ( N 11- O 13), N 7, ( O 8), ( O 12), O 13 36 1.01 ( N 7- O 8), O 8- O 9, N 7, ( O 9) 37 1.00 ( N 7- O 8), O 8- O 9, ( N 11- O 12), N 11- O 13, N 7, ( O 9), O 12, ( O 13) 38 1.00 N 7- O 8, N 7- O 8, ( N 7- O 9), ( N 7- O 9), ( N 11- O 12), O 12- O 13, ( O 8), ( O 8), O 9, O 9, N 11, ( O 13) 39 1.00 N 7- O 8, ( N 7- O 9), ( N 7- O 9), O 8- O 9, N 7, ( O 8), ( O 8), O 9 40 0.99 N 7- O 8, ( N 7- O 9), ( N 7- O 9), O 8- O 9, ( N 11- O 12), N 11- O 13, N 7, ( O 8), ( O 8), O 9, O 12, ( O 13) 41 0.96 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( N 11- O 12), O 12- O 13, C 2, N 11, ( O 13) 42 0.95 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, N 7- O 8, ( N 7- O 9), ( N 11- O 12), O 12- O 13, C 2, ( O 8), O 9, N 11, ( O 13) 43 0.95 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( N 7- O 9), O 8- O 9, C 2, N 7, ( O 8) 44 0.94 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( N 7- O 9), O 8- O 9, ( N 11- O 12), N 11- O 13, C 2, N 7, ( O 8), O 12, ( O 13) 45 0.87 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 6- N 7, ( N 7- O 9), O 8- O 9, C 5, ( O 8) 46 0.87 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 6- N 7, ( N 7- O 9), O 8- O 9, ( N 11- O 12), N 11- O 13, C 5, ( O 8), O 12, ( O 13) 47 0.79 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( N 11- O 12), ( N 11- O 12), N 11- O 13, O 12- O 13, N 11, O 12, ( O 13), ( O 13) 48 0.78 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( N 11- O 13), O 12- O 13, N 11, ( O 12) 49 0.78 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( N 7- O 8), N 7- O 9, ( N 11- O 12), O 12- O 13, O 8, ( O 9), N 11, ( O 13) 50 0.78 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, N 7- O 8, ( N 7- O 9), ( N 11- O 12), ( N 11- O 12), N 11- O 13, O 12- O 13, ( O 8), O 9, N 11, O 12, ( O 13), ( O 13) 51 0.77 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, N 7- O 8, ( N 7- O 9), ( N 11- O 13), O 12- O 13, ( O 8), O 9, N 11, ( O 12) 52 0.77 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( N 7- O 9), O 8- O 9, ( N 11- O 12), ( N 11- O 12), N 11- O 13, N 11- O 13, N 7, ( O 8), O 12, O 12, ( O 13), ( O 13) 53 0.77 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( N 7- O 9), O 8- O 9, N 11- O 12, ( N 11- O 13), N 7, ( O 8), ( O 12), O 13 54 0.77 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( N 7- O 8), O 8- O 9, N 7, ( O 9) 55 0.76 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( N 7- O 8), O 8- O 9, ( N 11- O 12), N 11- O 13, N 7, ( O 9), O 12, ( O 13) 56 0.76 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, N 7- O 8, N 7- O 8, ( N 7- O 9), ( N 7- O 9), ( N 11- O 12), O 12- O 13, ( O 8), ( O 8), O 9, O 9, N 11, ( O 13) 57 0.75 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, N 7- O 8, ( N 7- O 9), ( N 7- O 9), O 8- O 9, N 7, ( O 8), ( O 8), O 9 58 0.75 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, N 7- O 8, ( N 7- O 9), ( N 7- O 9), O 8- O 9, ( N 11- O 12), N 11- O 13, N 7, ( O 8), ( O 8), O 9, O 12, ( O 13) 59 0.74 ( C 6- N 7), N 7- O 9, ( N 11- O 12), O 12- O 13, C 6, ( O 9), N 11, ( O 13) 60 0.73 ( C 6- N 7), O 8- O 9, C 6, N 7, ( O 8), ( O 9) 61 0.72 ( C 6- N 7), O 8- O 9, ( N 11- O 12), N 11- O 13, C 6, N 7, ( O 8), ( O 9), O 12, ( O 13) 62 0.69 ( C 2- N 11), O 12- O 13, C 2, N 11, ( O 12), ( O 13) 63 0.68 ( C 2- N 11), N 7- O 8, ( N 7- O 9), O 12- O 13, C 2, ( O 8), O 9, N 11, ( O 12), ( O 13) 64 0.68 ( C 2- N 11), ( N 7- O 9), O 8- O 9, N 11- O 12, C 2, N 7, ( O 8), ( O 12) 65 0.60 ( C 2- N 11), ( N 11- O 12), N 11- O 13, O 12- O 13, C 2, N 11, ( O 13), ( O 13) 66 0.60 C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( N 11- O 12), O 12- O 13, C 4, N 11, ( O 13) 67 0.59 ( C 2- N 11), N 7- O 8, ( N 7- O 9), ( N 11- O 12), N 11- O 13, O 12- O 13, C 2, ( O 8), O 9, N 11, ( O 13), ( O 13) 68 0.59 C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, N 7- O 8, ( N 7- O 9), ( N 11- O 12), O 12- O 13, C 4, ( O 8), O 9, N 11, ( O 13) 69 0.58 ( C 2- N 11), ( N 7- O 9), O 8- O 9, ( N 11- O 12), N 11- O 13, N 11- O 13, C 2, N 7, ( O 8), O 12, ( O 13), ( O 13) 70 0.58 C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( N 7- O 9), O 8- O 9, C 4, N 7, ( O 8) 71 0.58 C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( N 7- O 9), O 8- O 9, ( N 11- O 12), N 11- O 13, C 4, N 7, ( O 8), O 12, ( O 13) 72 0.58 ( C 6- N 7), N 7- O 8, N 7- O 8, ( N 7- O 9), ( N 11- O 12), O 12- O 13, C 6, ( O 8), ( O 8), O 9, N 11, ( O 13) 73 0.58 ( C 6- N 7), N 7- O 8, ( N 7- O 9), O 8- O 9, C 6, N 7, ( O 8), ( O 8) 74 0.57 ( C 6- N 7), N 7- O 8, ( N 7- O 9), O 8- O 9, ( N 11- O 12), N 11- O 13, C 6, N 7, ( O 8), ( O 8), O 12, ( O 13) 75 0.54 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- N 7), ( N 11- O 12), O 12- O 13, N 7, N 11, ( O 13) 76 0.53 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- N 7), N 7- O 8, ( N 7- O 9), ( N 11- O 12), O 12- O 13, N 7, ( O 8), O 9, N 11, ( O 13) 77 0.52 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- N 7), ( N 7- O 9), O 8- O 9, N 7, N 7, ( O 8) 78 0.52 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- N 7), ( N 7- O 9), O 8- O 9, ( N 11- O 12), N 11- O 13, N 7, N 7, ( O 8), O 12, ( O 13) 79 0.51 C 2- C 3, ( C 2- N 11), ( C 3- C 4), ( N 11- O 12), O 12- O 13, N 11, N 11, ( O 13) 80 0.50 C 2- C 3, ( C 2- N 11), ( C 3- C 4), N 7- O 8, ( N 7- O 9), ( N 11- O 12), O 12- O 13, ( O 8), O 9, N 11, N 11, ( O 13) 81 0.50 C 2- C 3, ( C 2- N 11), ( C 3- C 4), ( N 7- O 9), O 8- O 9, N 7, ( O 8), N 11 82 0.50 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- N 7), N 7- O 9, ( N 11- O 12), O 12- O 13, C 6, ( O 9), N 11, ( O 13) 83 0.49 C 2- C 3, ( C 2- N 11), ( C 3- C 4), ( N 7- O 9), O 8- O 9, ( N 11- O 12), N 11- O 13, N 7, ( O 8), N 11, O 12, ( O 13) 84 0.48 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- N 7), O 8- O 9, C 6, N 7, ( O 8), ( O 9) 85 0.48 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- N 7), O 8- O 9, ( N 11- O 12), N 11- O 13, C 6, N 7, ( O 8), ( O 9), O 12, ( O 13) 86 0.45 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- N 11), C 3- C 4, ( C 4- C 5), C 5- C 6, O 12- O 13, C 2, N 11, ( O 12), ( O 13) 87 0.44 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- N 11), C 3- C 4, ( C 4- C 5), C 5- C 6, N 7- O 8, ( N 7- O 9), O 12- O 13, C 2, ( O 8), O 9, N 11, ( O 12), ( O 13) 88 0.43 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- N 11), C 3- C 4, ( C 4- C 5), C 5- C 6, ( N 7- O 9), O 8- O 9, N 11- O 12, C 2, N 7, ( O 8), ( O 12) 89 0.41 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( N 11- O 12), O 12- O 13, C 5, N 11, ( O 13) 90 0.40 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, N 7- O 8, ( N 7- O 9), ( N 11- O 12), O 12- O 13, C 5, ( O 8), O 9, N 11, ( O 13) 91 0.40 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( N 7- O 9), O 8- O 9, C 5, N 7, ( O 8) 92 0.39 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( N 7- O 9), O 8- O 9, ( N 11- O 12), N 11- O 13, C 5, N 7, ( O 8), O 12, ( O 13) 93 0.37 C 1- C 6, ( C 1- H 14), ( C 5- C 6), ( N 11- O 12), O 12- O 13, N 11, ( O 13), H 14 94 0.37 ( C 1- C 2), C 1- C 6, ( C 6- N 7), ( N 11- O 12), O 12- O 13, N 7, N 11, ( O 13) 95 0.36 C 1- C 6, ( C 1- H 14), ( C 5- C 6), N 7- O 8, ( N 7- O 9), ( N 11- O 12), O 12- O 13, ( O 8), O 9, N 11, ( O 13), H 14 96 0.36 C 1- C 6, ( C 1- H 14), ( C 5- C 6), ( N 7- O 9), O 8- O 9, N 7, ( O 8), H 14 97 0.36 ( C 1- C 2), C 1- C 6, ( C 6- N 7), N 7- O 8, ( N 7- O 9), ( N 11- O 12), O 12- O 13, N 7, ( O 8), O 9, N 11, ( O 13) 98 0.36 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- N 11), C 3- C 4, ( C 4- C 5), C 5- C 6, ( N 11- O 12), N 11- O 13, O 12- O 13, C 2, N 11, ( O 13), ( O 13) 99 0.36 C 1- C 6, ( C 1- H 14), ( C 5- C 6), ( N 7- O 9), O 8- O 9, ( N 11- O 12), N 11- O 13, N 7, ( O 8), O 12, ( O 13), H 14 100 0.36 ( C 1- C 2), C 1- C 6, ( C 6- N 7), ( N 7- O 9), O 8- O 9, N 7, N 7, ( O 8) 101 0.35 C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( N 11- O 12), O 12- O 13, C 1, N 11, ( O 13) 102 0.35 ( C 1- C 2), C 1- C 6, ( C 6- N 7), ( N 7- O 9), O 8- O 9, ( N 11- O 12), N 11- O 13, N 7, N 7, ( O 8), O 12, ( O 13) 103 0.35 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- N 11), C 3- C 4, ( C 4- C 5), C 5- C 6, N 7- O 8, ( N 7- O 9), ( N 11- O 12), N 11- O 13, O 12- O 13, C 2, ( O 8), O 9, N 11, ( O 13), ( O 13) 104 0.34 C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, N 7- O 8, ( N 7- O 9), ( N 11- O 12), O 12- O 13, C 1, ( O 8), O 9, N 11, ( O 13) 105 0.34 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- N 11), C 3- C 4, ( C 4- C 5), C 5- C 6, ( N 7- O 9), O 8- O 9, ( N 11- O 12), N 11- O 13, N 11- O 13, C 2, N 7, ( O 8), O 12, ( O 13), ( O 13) 106 0.34 C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( N 7- O 9), O 8- O 9, C 1, N 7, ( O 8) 107 0.33 C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( N 7- O 9), O 8- O 9, ( N 11- O 12), N 11- O 13, C 1, N 7, ( O 8), O 12, ( O 13) 108 0.33 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- N 7), N 7- O 8, N 7- O 8, ( N 7- O 9), ( N 11- O 12), O 12- O 13, C 6, ( O 8), ( O 8), O 9, N 11, ( O 13) 109 0.33 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- N 7), N 7- O 8, ( N 7- O 9), O 8- O 9, C 6, N 7, ( O 8), ( O 8) 110 0.33 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- N 7), N 7- O 8, ( N 7- O 9), O 8- O 9, ( N 11- O 12), N 11- O 13, C 6, N 7, ( O 8), ( O 8), O 12, ( O 13) 111 0.19 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( N 11- O 12), O 12- O 13, C 5, N 11, ( O 13) 112 0.18 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, N 7- O 8, ( N 7- O 9), ( N 11- O 12), O 12- O 13, C 5, ( O 8), O 9, N 11, ( O 13) 113 0.18 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( N 7- O 9), O 8- O 9, C 5, N 7, ( O 8) 114 0.18 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( N 7- O 9), O 8- O 9, ( N 11- O 12), N 11- O 13, C 5, N 7, ( O 8), O 12, ( O 13) 115 0.14 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 2- C 4, ( C 2- N 11), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( N 11- O 12), O 12- O 13, N 11, N 11, ( O 13) 116 0.13 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 2- C 4, ( C 2- N 11), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, N 7- O 8, ( N 7- O 9), ( N 11- O 12), O 12- O 13, ( O 8), O 9, N 11, N 11, ( O 13) 117 0.12 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 2- C 4, ( C 2- N 11), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( N 7- O 9), O 8- O 9, N 7, ( O 8), N 11 118 0.12 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 2- C 4, ( C 2- N 11), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( N 7- O 9), O 8- O 9, ( N 11- O 12), N 11- O 13, N 7, ( O 8), N 11, O 12, ( O 13) 119 0.11 ( C 1- C 2), C 2- C 3, ( C 3- H 10), ( N 11- O 12), O 12- O 13, H 10, N 11, ( O 13) 120 0.10 ( C 1- C 2), C 2- C 3, ( C 3- H 10), N 7- O 8, ( N 7- O 9), ( N 11- O 12), O 12- O 13, ( O 8), O 9, H 10, N 11, ( O 13) others 0.51 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0433 1.4530 0.0000 0.0000 0.0000 1.4907 0.0000 0.0000 0.0000 c --- 1.3785 0.0000 0.0000 0.0000 1.3990 0.0000 0.0000 0.0000 i --- 0.0745 0.0000 0.0000 0.0000 0.0918 0.0000 0.0000 0.0000 2. C t 1.4530 0.0998 1.4562 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.3785 --- 1.3786 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0745 --- 0.0776 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.4562 0.0384 1.5093 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.3786 --- 1.4798 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0776 --- 0.0296 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0050 1.5093 0.0235 2.4074 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0035 1.4798 --- 2.2650 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0016 0.0296 --- 0.1424 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 2.4074 0.0406 1.4945 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 2.2650 --- 1.3841 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1424 --- 0.1104 0.0000 0.0000 0.0000 6. C t 1.4907 0.0000 0.0000 0.0000 1.4945 0.0637 0.9479 0.0000 0.0000 c 1.3990 0.0000 0.0000 0.0000 1.3841 --- 0.7373 0.0000 0.0000 i 0.0918 0.0000 0.0000 0.0000 0.1104 --- 0.2106 0.0000 0.0000 7. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9479 0.4092 1.3121 1.3308 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7373 --- 1.1565 1.1702 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2106 --- 0.1556 0.1606 8. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3121 2.2671 0.4208 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1565 --- 0.3127 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1556 --- 0.1081 9. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3308 0.4208 2.2484 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1702 0.3127 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1606 0.1081 --- 10. H t 0.0000 0.0000 0.9960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.3032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. N t 0.0000 0.9484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.9854 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6787 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 ---- ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.9854 c 0.0000 0.0000 0.0000 0.0000 0.6787 i 0.0000 0.0000 0.0000 0.0000 0.3068 2. C t 0.0000 0.9484 0.0000 0.0000 0.0000 c 0.0000 0.7275 0.0000 0.0000 0.0000 i 0.0000 0.2209 0.0000 0.0000 0.0000 3. C t 0.9960 0.0000 0.0000 0.0000 0.0000 c 0.6928 0.0000 0.0000 0.0000 0.0000 i 0.3032 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 7. N t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 8. O t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 9. O t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0040 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 11. N t 0.0000 0.4043 1.3280 1.3194 0.0000 c 0.0000 --- 1.1665 1.1596 0.0000 i 0.0000 --- 0.1615 0.1598 0.0000 12. O t 0.0000 1.3280 2.2576 0.4144 0.0000 c 0.0000 1.1665 --- 0.3107 0.0000 i 0.0000 0.1615 --- 0.1037 0.0000 13. O t 0.0000 1.3194 0.4144 2.2662 0.0000 c 0.0000 1.1596 0.3107 --- 0.0000 i 0.0000 0.1598 0.1037 --- 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0146 c 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9292 3.4561 0.4731 7.9451 2. C 3.8626 3.4880 0.3746 7.9248 3. C 3.9616 3.5512 0.4104 8.0000 4. C 3.9217 3.7482 0.1735 7.8904 5. C 3.9018 3.6491 0.2528 7.8849 6. C 3.9331 3.5204 0.4127 7.9936 7. N 3.5908 3.0640 0.5268 8.0000 8. O 1.7329 1.4692 0.2637 8.0000 9. O 1.7516 1.4829 0.2687 8.0000 10. H 0.9960 0.6928 0.3032 2.0000 11. N 3.5957 3.0535 0.5422 8.0000 12. O 1.7424 1.4772 0.2652 8.0000 13. O 1.7338 1.4703 0.2635 8.0000 14. H 0.9854 0.6787 0.3068 2.0000 $NRTSTR STR ! Wgt=2.19%; rhoNL=3.02833; D(0)=0.12831 LONE 8 3 9 2 12 2 13 3 END BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 11 S 3 4 S 3 10 T 4 5 S 5 6 S 6 7 S 7 8 D 7 9 D 11 12 S 11 13 END END STR ! Wgt=2.18%; rhoNL=3.03541; D(0)=0.12846 LONE 8 3 9 2 12 3 13 2 END BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 11 S 3 4 S 3 10 T 4 5 S 5 6 S 6 7 S 7 8 D 7 9 S 11 12 D 11 13 END END STR ! Wgt=2.18%; rhoNL=3.04324; D(0)=0.12863 LONE 8 2 9 3 12 2 13 3 END BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 11 S 3 4 S 3 10 T 4 5 S 5 6 S 6 7 D 7 8 S 7 9 D 11 12 S 11 13 END END STR ! Wgt=2.17%; rhoNL=3.05032; D(0)=0.12878 LONE 8 2 9 3 12 3 13 2 END BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 11 S 3 4 S 3 10 T 4 5 S 5 6 S 6 7 D 7 8 S 7 9 S 11 12 D 11 13 END END STR ! Wgt=1.95%; rhoNL=3.16677; D(0)=0.13121 LONE 8 3 9 2 12 2 13 3 END BOND D 1 2 S 1 6 S 1 14 S 2 3 S 2 11 D 3 4 S 3 10 D 4 5 D 5 6 S 6 7 S 7 8 D 7 9 D 11 12 S 11 13 END END STR ! Wgt=1.94%; rhoNL=3.17385; D(0)=0.13136 LONE 8 3 9 2 12 3 13 2 END BOND D 1 2 S 1 6 S 1 14 S 2 3 S 2 11 D 3 4 S 3 10 D 4 5 D 5 6 S 6 7 S 7 8 D 7 9 S 11 12 D 11 13 END END STR ! Wgt=1.93%; rhoNL=3.18168; D(0)=0.13152 LONE 8 2 9 3 12 2 13 3 END BOND D 1 2 S 1 6 S 1 14 S 2 3 S 2 11 D 3 4 S 3 10 D 4 5 D 5 6 S 6 7 D 7 8 S 7 9 D 11 12 S 11 13 END END STR ! Wgt=1.93%; rhoNL=3.18876; D(0)=0.13166 LONE 8 2 9 3 12 3 13 2 END BOND D 1 2 S 1 6 S 1 14 S 2 3 S 2 11 D 3 4 S 3 10 D 4 5 D 5 6 S 6 7 D 7 8 S 7 9 S 11 12 D 11 13 END END STR ! Wgt=1.93%; rhoNL=3.76795; D(0)=0.14312 LONE 3 1 8 3 9 2 12 2 13 2 END BOND S 1 2 D 1 6 S 1 14 S 2 3 D 2 11 S 3 4 S 3 10 T 4 5 S 5 6 S 6 7 S 7 8 D 7 9 S 11 12 S 11 13 S 12 13 END END STR ! Wgt=1.92%; rhoNL=3.78286; D(0)=0.14340 LONE 3 1 8 2 9 3 12 2 13 2 END BOND S 1 2 D 1 6 S 1 14 S 2 3 D 2 11 S 3 4 S 3 10 T 4 5 S 5 6 S 6 7 D 7 8 S 7 9 S 11 12 S 11 13 S 12 13 END END STR ! Wgt=1.58%; rhoNL=3.97005; D(0)=0.14691 LONE 7 1 8 3 9 1 12 2 13 3 END BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 11 S 3 4 S 3 10 T 4 5 S 5 6 S 6 7 D 7 9 S 8 9 D 11 12 S 11 13 END END STR ! Wgt=1.58%; rhoNL=3.97713; D(0)=0.14704 LONE 7 1 8 3 9 1 12 3 13 2 END BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 11 S 3 4 S 3 10 T 4 5 S 5 6 S 6 7 D 7 9 S 8 9 S 11 12 D 11 13 END END STR ! Wgt=1.57%; rhoNL=3.98658; D(0)=0.14721 LONE 7 1 8 1 9 3 12 2 13 3 END BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 11 S 3 4 S 3 10 T 4 5 S 5 6 S 6 7 D 7 8 S 8 9 D 11 12 S 11 13 END END STR ! Wgt=1.57%; rhoNL=3.99366; D(0)=0.14734 LONE 7 1 8 1 9 3 12 3 13 2 END BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 11 S 3 4 S 3 10 T 4 5 S 5 6 S 6 7 D 7 8 S 8 9 S 11 12 D 11 13 END END STR ! Wgt=1.55%; rhoNL=3.97349; D(0)=0.14697 LONE 8 3 9 2 11 1 12 1 13 3 END BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 11 S 3 4 S 3 10 T 4 5 S 5 6 S 6 7 S 7 8 D 7 9 D 11 12 S 12 13 END END STR ! Wgt=1.54%; rhoNL=3.98840; D(0)=0.14725 LONE 8 2 9 3 11 1 12 1 13 3 END BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 11 S 3 4 S 3 10 T 4 5 S 5 6 S 6 7 D 7 8 S 7 9 D 11 12 S 12 13 END END STR ! Wgt=1.54%; rhoNL=3.98094; D(0)=0.14711 LONE 8 3 9 2 11 1 12 3 13 1 END BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 11 S 3 4 S 3 10 T 4 5 S 5 6 S 6 7 S 7 8 D 7 9 D 11 13 S 12 13 END END STR ! Wgt=1.53%; rhoNL=3.99585; D(0)=0.14738 LONE 8 2 9 3 11 1 12 3 13 1 END BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 11 S 3 4 S 3 10 T 4 5 S 5 6 S 6 7 D 7 8 S 7 9 D 11 13 S 12 13 END END STR ! Wgt=1.48%; rhoNL=3.80307; D(0)=0.14379 LONE 1 1 8 2 9 2 12 2 13 3 END BOND S 1 2 S 1 6 S 1 14 D 2 3 S 2 11 S 3 4 S 3 10 T 4 5 S 5 6 D 6 7 S 7 8 S 7 9 S 8 9 D 11 12 S 11 13 END END STR ! Wgt=1.48%; rhoNL=3.81015; D(0)=0.14392 LONE 1 1 8 2 9 2 12 3 13 2 END BOND S 1 2 S 1 6 S 1 14 D 2 3 S 2 11 S 3 4 S 3 10 T 4 5 S 5 6 D 6 7 S 7 8 S 7 9 S 8 9 S 11 12 D 11 13 END END STR ! Wgt=1.34%; rhoNL=4.10849; D(0)=0.14945 LONE 7 1 8 3 9 1 12 2 13 3 END BOND D 1 2 S 1 6 S 1 14 S 2 3 S 2 11 D 3 4 S 3 10 D 4 5 D 5 6 S 6 7 D 7 9 S 8 9 D 11 12 S 11 13 END END STR ! Wgt=1.33%; rhoNL=4.11557; D(0)=0.14957 LONE 7 1 8 3 9 1 12 3 13 2 END BOND D 1 2 S 1 6 S 1 14 S 2 3 S 2 11 D 3 4 S 3 10 D 4 5 D 5 6 S 6 7 D 7 9 S 8 9 S 11 12 D 11 13 END END STR ! Wgt=1.33%; rhoNL=4.12502; D(0)=0.14975 LONE 7 1 8 1 9 3 12 2 13 3 END BOND D 1 2 S 1 6 S 1 14 S 2 3 S 2 11 D 3 4 S 3 10 D 4 5 D 5 6 S 6 7 D 7 8 S 8 9 D 11 12 S 11 13 END END STR ! Wgt=1.32%; rhoNL=4.13210; D(0)=0.14987 LONE 7 1 8 1 9 3 12 3 13 2 END BOND D 1 2 S 1 6 S 1 14 S 2 3 S 2 11 D 3 4 S 3 10 D 4 5 D 5 6 S 6 7 D 7 8 S 8 9 S 11 12 D 11 13 END END STR ! Wgt=1.31%; rhoNL=4.11193; D(0)=0.14951 LONE 8 3 9 2 11 1 12 1 13 3 END BOND D 1 2 S 1 6 S 1 14 S 2 3 S 2 11 D 3 4 S 3 10 D 4 5 D 5 6 S 6 7 S 7 8 D 7 9 D 11 12 S 12 13 END END STR ! Wgt=1.30%; rhoNL=4.12684; D(0)=0.14978 LONE 8 2 9 3 11 1 12 1 13 3 END BOND D 1 2 S 1 6 S 1 14 S 2 3 S 2 11 D 3 4 S 3 10 D 4 5 D 5 6 S 6 7 D 7 8 S 7 9 D 11 12 S 12 13 END END STR ! Wgt=1.30%; rhoNL=4.11938; D(0)=0.14964 LONE 8 3 9 2 11 1 12 3 13 1 END BOND D 1 2 S 1 6 S 1 14 S 2 3 S 2 11 D 3 4 S 3 10 D 4 5 D 5 6 S 6 7 S 7 8 D 7 9 D 11 13 S 12 13 END END STR ! Wgt=1.29%; rhoNL=4.13429; D(0)=0.14991 LONE 8 2 9 3 11 1 12 3 13 1 END BOND D 1 2 S 1 6 S 1 14 S 2 3 S 2 11 D 3 4 S 3 10 D 4 5 D 5 6 S 6 7 D 7 8 S 7 9 D 11 13 S 12 13 END END STR ! Wgt=1.03%; rhoNL=4.22617; D(0)=0.15157 LONE 8 3 9 2 11 1 12 3 13 1 END BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 11 S 3 4 S 3 10 T 4 5 S 5 6 S 6 7 S 7 8 D 7 9 D 11 13 S 12 13 END END STR ! Wgt=1.02%; rhoNL=4.22256; D(0)=0.15151 LONE 8 3 9 2 11 1 12 1 13 3 END BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 11 S 3 4 S 3 10 T 4 5 S 5 6 S 6 7 S 7 8 D 7 9 D 11 12 S 12 13 END END STR ! Wgt=1.02%; rhoNL=4.21892; D(0)=0.15144 LONE 8 4 9 1 11 1 12 2 13 2 END BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 11 S 3 4 S 3 10 T 4 5 S 5 6 S 6 7 T 7 9 S 11 12 S 11 13 S 12 13 END END STR ! Wgt=1.02%; rhoNL=4.24108; D(0)=0.15184 LONE 8 2 9 3 11 1 12 3 13 1 END BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 11 S 3 4 S 3 10 T 4 5 S 5 6 S 6 7 D 7 8 S 7 9 D 11 13 S 12 13 END END STR ! Wgt=1.01%; rhoNL=4.23747; D(0)=0.15177 LONE 8 2 9 3 11 1 12 1 13 3 END BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 11 S 3 4 S 3 10 T 4 5 S 5 6 S 6 7 D 7 8 S 7 9 D 11 12 S 12 13 END END STR ! Wgt=1.01%; rhoNL=4.22786; D(0)=0.15160 LONE 7 1 8 2 9 2 12 4 13 1 END BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 11 S 3 4 S 3 10 T 4 5 S 5 6 S 6 7 S 7 8 S 7 9 S 8 9 T 11 13 END END STR ! Wgt=1.01%; rhoNL=4.21717; D(0)=0.15141 LONE 7 1 8 2 9 2 12 1 13 4 END BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 11 S 3 4 S 3 10 T 4 5 S 5 6 S 6 7 S 7 8 S 7 9 S 8 9 T 11 12 END END STR ! Wgt=1.01%; rhoNL=4.21353; D(0)=0.15134 LONE 7 1 8 3 9 1 12 2 13 3 END BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 11 S 3 4 S 3 10 T 4 5 S 5 6 S 6 7 D 7 9 S 8 9 D 11 12 S 11 13 END END STR ! Wgt=1.00%; rhoNL=4.22061; D(0)=0.15147 LONE 7 1 8 3 9 1 12 3 13 2 END BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 11 S 3 4 S 3 10 T 4 5 S 5 6 S 6 7 D 7 9 S 8 9 S 11 12 D 11 13 END END STR ! Wgt=1.00%; rhoNL=4.23406; D(0)=0.15171 LONE 8 1 9 4 11 1 12 2 13 2 END BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 11 S 3 4 S 3 10 T 4 5 S 5 6 S 6 7 T 7 8 S 11 12 S 11 13 S 12 13 END END $END NBO analysis completed in 72.00 CPU seconds (73 wall seconds) Maximum scratch memory used by NBO was 54111990 words (412.84 MB) Maximum scratch memory used by G16NBO was 60390 words (0.46 MB) Opening RunExU unformatted file "/scratch/webmo-13362/575104/Gau-17278.EUF" Read unf file /scratch/webmo-13362/575104/Gau-17278.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C6H2O4N2 dinitrobenzyne Cs NAtoms= 14 NBasis= 184 NBsUse= 184 ICharg= 0 Multip= 1 NE= 84 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 14 LenBuf= 4000 NRI=1 N= 14 Recovered energy= -639.899036003 dipole= -0.436216930085 -1.185505661939 -0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-31G(d)\C6H2N2O4\BESSELMAN\18-Feb-2021 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\C6H2O4N2 dinitrobenzyne Cs\\0,1\C\C,1,1.403733385\C,2,1.415420036,1, 123.9235574\C,3,1.370624551,2,108.0737316,1,0.,0\C,4,1.250907215,3,132 .7753658,2,0.,0\C,1,1.402009739,2,119.3164406,3,0.,0\N,6,1.472245805,1 ,121.0954656,2,180.,0\O,7,1.229178998,6,117.1799106,1,0.,0\O,7,1.22592 9032,6,116.6015045,1,180.,0\H,3,1.08171672,4,129.7253617,5,180.,0\N,2, 1.479490791,1,118.6312503,6,180.,0\O,11,1.227004205,2,117.5618875,1,0. ,0\O,11,1.2287347,2,117.02929,1,180.,0\H,1,1.082259174,2,120.1813586,3 ,180.,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-639.899036\RMSD=4.305 e-09\Dipole=0.7299013,0.,1.0309961\Quadrupole=-1.9179958,6.3107932,-4. 3927974,0.,7.6170938,0.\PG=CS [SG(C6H2N2O4)]\\@ The archive entry for this job was punched. EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 0 hours 15 minutes 40.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 24.7 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 18 23:15:10 2021.