Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/305143.kestrel.chem.wisc.edu/Gau-56568.inp" -scrdir="/scratch/305143.kestrel.chem.wisc.edu/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 56569. 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 3-Apr-2024 ****************************************** %NProcShared=8 Will use up to 8 processors via shared memory. %Mem=8gb ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----------------------------- C9H7O3N Z anti anti C1 S0 NBO ----------------------------- 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 H 6 B6 1 A5 2 D4 0 N 5 B7 4 A6 3 D5 0 O 8 B8 5 A7 4 D6 0 O 8 B9 5 A8 4 D7 0 C 4 B10 3 A9 2 D8 0 C 11 B11 4 A10 3 D9 0 C 12 B12 11 A11 4 D10 0 O 13 B13 12 A12 11 D11 0 H 13 B14 12 A13 11 D12 0 H 12 B15 11 A14 4 D13 0 H 11 B16 4 A15 3 D14 0 H 3 B17 2 A16 1 D15 0 H 2 B18 1 A17 6 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.39556 B2 1.39332 B3 1.40693 B4 1.41141 B5 1.39104 B6 1.08262 B7 1.47421 B8 1.23217 B9 1.22994 B10 1.47864 B11 1.34887 B12 1.47262 B13 1.21859 B14 1.10904 B15 1.08738 B16 1.08578 B17 1.08489 B18 1.08609 B19 1.08547 A1 120.22297 A2 121.93534 A3 116.24614 A4 119.48442 A5 121.6556 A6 121.05511 A7 118.08919 A8 117.73923 A9 119.18446 A10 126.09706 A11 125.93293 A12 122.92478 A13 116.36102 A14 119.28993 A15 115.94596 A16 119.79361 A17 120.25916 A18 120.64998 D1 -0.8253 D2 1.15381 D3 0.02031 D4 179.90329 D5 -179.10773 D6 7.8162 D7 -172.3715 D8 177.03952 D9 48.89107 D10 10.2205 D11 -175.8698 D12 5.67588 D13 -173.91923 D14 -128.35364 D15 177.2369 D16 179.41635 D17 -179.81581 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 1.395557 3 6 0 1.203926 0.000000 2.096905 4 6 0 2.447932 -0.017198 1.439932 5 6 0 2.408875 -0.008982 0.029090 6 6 0 1.210890 -0.000429 -0.684654 7 1 0 1.251905 -0.001999 -1.766497 8 7 0 3.649606 -0.045053 -0.766263 9 8 0 4.713699 -0.230187 -0.173251 10 8 0 3.554401 0.108600 -1.982846 11 6 0 3.688077 0.050478 2.242334 12 6 0 3.978383 -0.704501 3.321767 13 6 0 3.219616 -1.878724 3.784452 14 8 0 3.488435 -2.478839 4.810390 15 1 0 2.389888 -2.217546 3.131214 16 1 0 4.881416 -0.495058 3.890156 17 1 0 4.403349 0.812489 1.947996 18 1 0 1.196348 0.045386 3.180818 19 1 0 -0.938065 0.009888 1.942851 20 1 0 -0.933824 0.003002 -0.553365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395557 0.000000 3 C 2.417943 1.393315 0.000000 4 C 2.840083 2.448394 1.406932 0.000000 5 C 2.409067 2.769475 2.393291 1.411407 0.000000 6 C 1.391045 2.406975 2.781567 2.458540 1.394515 7 H 2.165128 3.400861 3.863700 3.422265 2.136061 8 N 3.729452 4.242066 3.765782 2.512388 1.474213 9 O 4.722496 4.973239 4.186299 2.789521 2.324240 10 O 4.071515 4.905014 4.709660 3.599376 2.318177 11 C 4.316541 3.784375 2.488916 1.478645 2.557019 12 C 5.230486 4.475951 3.113554 2.521105 3.713331 13 C 5.312025 4.427454 3.231164 3.091529 4.272702 14 O 6.438453 5.474935 4.327427 4.301431 5.488759 15 H 4.520351 3.693451 2.719156 2.775848 3.808055 16 H 6.261519 5.504210 4.121257 3.486229 4.610592 17 H 4.883064 4.511631 3.304333 2.184071 2.887030 18 H 3.398663 2.149527 1.084890 2.145009 3.377361 19 H 2.157483 1.086091 2.147546 3.423249 3.855495 20 H 1.085471 2.161095 3.404983 3.925546 3.393085 6 7 8 9 10 6 C 0.000000 7 H 1.082621 0.000000 8 N 2.440490 2.598325 0.000000 9 O 3.547393 3.817659 1.232166 0.000000 10 O 2.681275 2.315281 1.229938 2.175634 0.000000 11 C 3.834880 4.691312 3.010359 2.639266 4.227694 12 C 4.919974 5.815291 4.153908 3.602890 5.383290 13 C 5.247464 6.181182 4.925063 4.540195 6.109277 14 O 6.444008 7.375109 6.086735 5.603069 7.269611 15 H 4.567985 5.494654 4.636479 4.502131 5.737652 16 H 5.886111 6.739004 4.837572 4.075484 6.051242 17 H 4.217046 4.938871 2.944607 2.383942 4.082609 18 H 3.865771 4.947854 4.648237 4.868007 5.676957 19 H 3.394392 4.307595 5.328137 6.039699 5.966833 20 H 2.148731 2.499825 4.588623 5.665102 4.711552 11 12 13 14 15 11 C 0.000000 12 C 1.348868 0.000000 13 C 2.513842 1.472619 0.000000 14 O 3.610015 2.367346 1.218585 0.000000 15 H 2.760314 2.202030 1.109040 2.023540 0.000000 16 H 2.106415 1.087382 2.165013 2.592800 3.122606 17 H 1.085776 2.090239 3.466471 4.456816 3.825590 18 H 2.662611 2.884774 2.856604 3.779006 2.558879 19 H 4.636003 5.155892 4.923887 5.831848 4.177193 20 H 5.401866 6.296585 6.293537 7.381448 5.436360 16 17 18 19 20 16 H 0.000000 17 H 2.389605 0.000000 18 H 3.791434 3.520392 0.000000 19 H 6.157379 5.401379 2.467699 0.000000 20 H 7.335527 5.949579 4.299250 2.496229 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.783471 2.281217 -0.230732 2 6 0 0.492628 2.605427 0.189019 3 6 0 -0.409963 1.597980 0.523246 4 6 0 -0.070042 0.235473 0.436719 5 6 0 1.245773 -0.054062 0.016161 6 6 0 2.161281 0.944997 -0.313076 7 1 0 3.152804 0.653746 -0.635758 8 7 0 1.708414 -1.446125 -0.130218 9 8 0 0.876980 -2.348596 -0.018435 10 8 0 2.902371 -1.631396 -0.360195 11 6 0 -1.052344 -0.781590 0.869218 12 6 0 -2.350711 -0.836661 0.507756 13 6 0 -2.989952 -0.028287 -0.544151 14 8 0 -4.185342 -0.070052 -0.777065 15 1 0 -2.317897 0.615963 -1.146856 16 1 0 -3.000649 -1.575933 0.969771 17 1 0 -0.689982 -1.521469 1.576454 18 1 0 -1.396598 1.858578 0.891520 19 1 0 0.187332 3.644809 0.266954 20 1 0 2.493176 3.060560 -0.489945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1618293 0.5958649 0.4212535 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 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 **** 8 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 **** 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 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+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 **** 12 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 **** 13 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 **** 14 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 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 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 729.9786888945 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 209 RedAO= T EigKep= 3.93D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -627.462661488 A.U. after 18 cycles NFock= 18 Conv=0.70D-08 -V/T= 2.0092 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19418 -19.19263 -19.14669 -14.58494 -10.27715 Alpha occ. eigenvalues -- -10.27191 -10.25211 -10.23589 -10.23373 -10.23347 Alpha occ. eigenvalues -- -10.23170 -10.23055 -10.21142 -1.23704 -1.06353 Alpha occ. eigenvalues -- -1.04047 -0.91015 -0.83143 -0.82198 -0.77264 Alpha occ. eigenvalues -- -0.71828 -0.67379 -0.63062 -0.61603 -0.58233 Alpha occ. eigenvalues -- -0.55282 -0.54517 -0.52512 -0.51844 -0.49930 Alpha occ. eigenvalues -- -0.48659 -0.47184 -0.46659 -0.42220 -0.42160 Alpha occ. eigenvalues -- -0.40614 -0.39726 -0.39574 -0.38103 -0.32887 Alpha occ. eigenvalues -- -0.32118 -0.31271 -0.29798 -0.29428 -0.27134 Alpha occ. eigenvalues -- -0.25348 Alpha virt. eigenvalues -- -0.10527 -0.07226 -0.03525 -0.01214 0.05763 Alpha virt. eigenvalues -- 0.06896 0.09858 0.12185 0.12968 0.14003 Alpha virt. eigenvalues -- 0.14226 0.16150 0.17449 0.18028 0.22577 Alpha virt. eigenvalues -- 0.25051 0.25684 0.26421 0.27717 0.28293 Alpha virt. eigenvalues -- 0.30800 0.36508 0.38135 0.40248 0.45787 Alpha virt. eigenvalues -- 0.48024 0.49013 0.49780 0.50704 0.52246 Alpha virt. eigenvalues -- 0.53493 0.54357 0.56161 0.56900 0.57175 Alpha virt. eigenvalues -- 0.57553 0.57697 0.59594 0.60689 0.62925 Alpha virt. eigenvalues -- 0.64020 0.66484 0.66908 0.68617 0.70152 Alpha virt. eigenvalues -- 0.71721 0.75491 0.76798 0.79351 0.80185 Alpha virt. eigenvalues -- 0.80873 0.81182 0.82858 0.83828 0.85320 Alpha virt. eigenvalues -- 0.86670 0.87105 0.89285 0.90247 0.91153 Alpha virt. eigenvalues -- 0.93417 0.94609 0.96180 0.98299 1.00137 Alpha virt. eigenvalues -- 1.00243 1.01719 1.03087 1.05087 1.05909 Alpha virt. eigenvalues -- 1.08937 1.09819 1.11029 1.13603 1.18779 Alpha virt. eigenvalues -- 1.20303 1.23715 1.26837 1.28622 1.32717 Alpha virt. eigenvalues -- 1.34556 1.39312 1.39591 1.41517 1.43678 Alpha virt. eigenvalues -- 1.44439 1.44931 1.46669 1.48254 1.52062 Alpha virt. eigenvalues -- 1.53902 1.55559 1.61394 1.68436 1.69208 Alpha virt. eigenvalues -- 1.71328 1.74468 1.76636 1.77802 1.78689 Alpha virt. eigenvalues -- 1.79828 1.81042 1.82888 1.84658 1.88466 Alpha virt. eigenvalues -- 1.88576 1.91160 1.93204 1.95697 1.97527 Alpha virt. eigenvalues -- 1.98557 2.00744 2.02884 2.06803 2.09241 Alpha virt. eigenvalues -- 2.10787 2.12017 2.12855 2.13434 2.14593 Alpha virt. eigenvalues -- 2.19657 2.23342 2.24702 2.26519 2.28432 Alpha virt. eigenvalues -- 2.36445 2.40220 2.42987 2.47052 2.51582 Alpha virt. eigenvalues -- 2.55784 2.58098 2.58519 2.59590 2.60809 Alpha virt. eigenvalues -- 2.61936 2.66698 2.69100 2.70821 2.73907 Alpha virt. eigenvalues -- 2.80338 2.85680 2.89246 2.90143 2.94108 Alpha virt. eigenvalues -- 2.98956 3.05612 3.07231 3.20405 3.39307 Alpha virt. eigenvalues -- 3.72962 3.83568 3.90350 3.98088 4.05472 Alpha virt. eigenvalues -- 4.05937 4.09862 4.14965 4.24279 4.30729 Alpha virt. eigenvalues -- 4.35484 4.46617 4.69930 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19418 -19.19263 -19.14669 -14.58494 -10.27715 1 1 C 1S 0.00001 0.00001 0.00000 0.00000 -0.00000 2 2S 0.00003 0.00005 0.00000 0.00002 -0.00001 3 2PX -0.00001 0.00002 -0.00001 0.00001 0.00001 4 2PY -0.00000 -0.00002 0.00000 0.00001 -0.00001 5 2PZ 0.00000 -0.00001 0.00000 -0.00000 -0.00000 6 3S 0.00011 -0.00040 0.00002 -0.00069 0.00038 7 3PX -0.00000 -0.00088 -0.00002 0.00005 -0.00020 8 3PY -0.00002 0.00047 0.00003 0.00031 0.00004 9 3PZ 0.00000 0.00031 0.00001 -0.00003 0.00003 10 4XX 0.00001 0.00001 0.00000 0.00000 0.00000 11 4YY -0.00001 -0.00002 -0.00000 0.00000 -0.00000 12 4ZZ 0.00001 0.00003 0.00000 0.00000 -0.00001 13 4XY -0.00001 0.00001 0.00000 -0.00000 -0.00000 14 4XZ 0.00000 0.00001 -0.00000 0.00000 0.00001 15 4YZ 0.00000 -0.00001 0.00000 0.00000 -0.00000 16 2 C 1S 0.00001 0.00000 -0.00000 -0.00000 -0.00000 17 2S 0.00003 0.00001 0.00001 -0.00002 -0.00004 18 2PX 0.00002 -0.00001 0.00002 -0.00000 -0.00003 19 2PY 0.00001 0.00000 0.00001 0.00000 -0.00002 20 2PZ -0.00001 0.00001 0.00001 0.00000 -0.00002 21 3S -0.00076 -0.00034 -0.00005 0.00028 0.00029 22 3PX 0.00014 -0.00046 -0.00008 0.00006 -0.00043 23 3PY 0.00034 -0.00017 0.00008 -0.00023 -0.00005 24 3PZ -0.00005 0.00014 -0.00002 -0.00001 0.00028 25 4XX -0.00000 -0.00001 -0.00001 -0.00000 0.00002 26 4YY -0.00000 0.00001 -0.00001 -0.00000 0.00002 27 4ZZ 0.00001 0.00000 -0.00000 -0.00001 -0.00000 28 4XY -0.00001 0.00001 -0.00000 0.00000 0.00002 29 4XZ 0.00000 0.00000 0.00000 -0.00000 -0.00001 30 4YZ 0.00000 -0.00000 0.00001 -0.00000 -0.00002 31 3 C 1S -0.00000 0.00001 0.00001 0.00000 -0.00000 32 2S -0.00002 0.00004 0.00001 0.00003 0.00002 33 2PX 0.00000 0.00002 -0.00004 -0.00001 0.00005 34 2PY -0.00005 -0.00001 -0.00002 0.00001 0.00006 35 2PZ 0.00000 -0.00000 -0.00002 0.00000 0.00004 36 3S 0.00101 0.00003 -0.00002 -0.00064 0.00009 37 3PX 0.00088 -0.00018 0.00017 -0.00021 0.00033 38 3PY 0.00018 -0.00031 -0.00007 0.00020 -0.00107 39 3PZ -0.00032 0.00006 0.00001 0.00006 -0.00024 40 4XX 0.00002 0.00000 0.00002 0.00000 0.00000 41 4YY -0.00000 -0.00000 0.00003 0.00000 0.00002 42 4ZZ 0.00001 0.00002 0.00003 0.00001 -0.00001 43 4XY -0.00001 -0.00000 0.00002 0.00001 -0.00009 44 4XZ -0.00001 0.00001 -0.00001 0.00000 0.00001 45 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00003 46 4 C 1S -0.00000 -0.00000 0.00002 -0.00000 -0.00012 47 2S -0.00001 -0.00003 0.00007 0.00002 -0.00005 48 2PX -0.00001 0.00005 -0.00007 -0.00000 0.00011 49 2PY 0.00005 -0.00002 -0.00001 -0.00003 0.00005 50 2PZ -0.00002 -0.00003 -0.00003 -0.00000 0.00003 51 3S -0.00061 0.00129 -0.00040 0.00074 0.00014 52 3PX -0.00222 0.00018 0.00036 0.00023 -0.00106 53 3PY -0.00158 -0.00105 0.00008 0.00053 -0.00166 54 3PZ 0.00079 -0.00002 0.00002 -0.00006 0.00032 55 4XX -0.00003 0.00003 0.00007 -0.00003 -0.00008 56 4YY 0.00004 0.00001 0.00002 -0.00002 -0.00006 57 4ZZ -0.00001 0.00002 0.00006 -0.00000 -0.00006 58 4XY 0.00003 -0.00001 -0.00001 0.00002 0.00003 59 4XZ 0.00002 -0.00001 0.00000 0.00001 -0.00001 60 4YZ -0.00000 0.00000 0.00001 -0.00001 -0.00002 61 5 C 1S -0.00002 -0.00002 -0.00000 0.00001 -0.00001 62 2S 0.00003 -0.00000 0.00001 0.00005 -0.00003 63 2PX 0.00001 -0.00004 0.00002 0.00009 -0.00004 64 2PY 0.00001 0.00000 0.00000 -0.00025 -0.00002 65 2PZ -0.00002 0.00002 0.00001 -0.00003 -0.00001 66 3S 0.00078 0.00120 -0.00009 -0.00076 0.00059 67 3PX -0.00212 0.00240 -0.00005 0.00028 0.00004 68 3PY 0.00147 0.00259 -0.00027 -0.00044 0.00126 69 3PZ 0.00062 -0.00074 -0.00009 -0.00009 0.00008 70 4XX -0.00003 -0.00006 -0.00002 0.00006 0.00002 71 4YY -0.00017 -0.00011 -0.00000 0.00028 -0.00000 72 4ZZ -0.00002 -0.00004 -0.00001 0.00001 0.00000 73 4XY -0.00001 0.00011 0.00000 -0.00009 -0.00001 74 4XZ -0.00001 0.00000 0.00001 -0.00002 -0.00001 75 4YZ 0.00000 -0.00005 -0.00000 0.00003 0.00000 76 6 C 1S 0.00001 0.00001 -0.00000 -0.00000 -0.00000 77 2S 0.00005 0.00011 -0.00000 0.00004 0.00002 78 2PX 0.00001 0.00002 -0.00001 0.00001 0.00002 79 2PY -0.00005 -0.00002 -0.00001 -0.00002 0.00002 80 2PZ 0.00000 0.00001 0.00000 -0.00000 -0.00001 81 3S 0.00007 -0.00198 0.00017 0.00051 -0.00070 82 3PX 0.00018 0.00155 -0.00006 -0.00039 0.00039 83 3PY -0.00018 0.00188 0.00000 0.00050 0.00009 84 3PZ -0.00005 -0.00066 0.00006 0.00012 -0.00016 85 4XX -0.00000 -0.00005 -0.00000 -0.00002 -0.00001 86 4YY 0.00001 -0.00000 0.00000 -0.00006 0.00000 87 4ZZ 0.00003 0.00003 0.00000 -0.00000 -0.00000 88 4XY 0.00001 -0.00007 0.00000 -0.00001 -0.00001 89 4XZ 0.00001 0.00004 -0.00000 0.00001 0.00001 90 4YZ -0.00001 0.00003 -0.00001 0.00000 0.00001 91 7 H 1S 0.00000 0.00010 0.00000 0.00005 -0.00001 92 2S -0.00005 -0.00085 0.00001 0.00015 -0.00008 93 8 N 1S 0.00003 0.00004 0.00001 0.99283 -0.00002 94 2S 0.00041 0.00043 0.00002 0.03441 -0.00007 95 2PX -0.00013 0.00020 -0.00000 0.00015 0.00001 96 2PY -0.00018 -0.00006 0.00000 -0.00046 -0.00000 97 2PZ 0.00002 -0.00004 -0.00000 -0.00004 0.00000 98 3S -0.00181 -0.00232 -0.00019 0.00286 0.00071 99 3PX 0.00292 -0.00431 0.00015 -0.00013 -0.00021 100 3PY 0.00310 0.00059 -0.00006 0.00026 0.00030 101 3PZ -0.00046 0.00091 0.00001 0.00003 0.00002 102 4XX -0.00032 -0.00085 0.00001 -0.00793 -0.00003 103 4YY -0.00029 0.00023 0.00001 -0.00816 -0.00003 104 4ZZ 0.00008 0.00006 0.00001 -0.00810 -0.00004 105 4XY -0.00064 0.00012 0.00000 0.00010 -0.00001 106 4XZ 0.00007 0.00021 -0.00000 -0.00003 -0.00000 107 4YZ 0.00010 -0.00001 0.00000 -0.00002 0.00000 108 9 O 1S 0.99277 0.00448 -0.00001 -0.00003 -0.00000 109 2S 0.02574 0.00021 -0.00001 0.00023 -0.00001 110 2PX 0.00096 -0.00002 0.00000 0.00015 -0.00000 111 2PY 0.00098 0.00001 -0.00000 0.00014 -0.00000 112 2PZ -0.00014 0.00000 0.00000 -0.00002 -0.00000 113 3S 0.01403 -0.00100 0.00010 -0.00020 -0.00002 114 3PX 0.00112 -0.00001 -0.00000 0.00008 0.00002 115 3PY 0.00165 -0.00045 0.00004 0.00001 -0.00002 116 3PZ -0.00006 -0.00003 -0.00001 -0.00000 0.00001 117 4XX -0.00781 -0.00008 -0.00002 0.00003 0.00001 118 4YY -0.00772 0.00007 -0.00001 -0.00004 -0.00000 119 4ZZ -0.00812 -0.00002 -0.00001 0.00008 -0.00001 120 4XY 0.00033 -0.00001 0.00000 -0.00010 -0.00000 121 4XZ -0.00006 0.00001 -0.00000 0.00000 -0.00000 122 4YZ -0.00002 0.00001 -0.00000 0.00001 0.00000 123 10 O 1S -0.00443 0.99278 0.00000 -0.00003 -0.00000 124 2S 0.00002 0.02578 0.00001 0.00023 -0.00002 125 2PX 0.00002 -0.00135 0.00000 -0.00020 0.00000 126 2PY 0.00003 0.00020 -0.00000 0.00002 -0.00000 127 2PZ -0.00000 0.00027 0.00000 0.00004 -0.00000 128 3S -0.00126 0.01402 -0.00009 -0.00015 0.00010 129 3PX 0.00035 -0.00202 0.00003 -0.00009 -0.00002 130 3PY -0.00037 0.00049 -0.00000 -0.00003 -0.00002 131 3PZ -0.00007 0.00034 -0.00001 0.00001 0.00001 132 4XX 0.00004 -0.00743 0.00000 -0.00007 -0.00001 133 4YY 0.00011 -0.00799 0.00001 0.00007 -0.00001 134 4ZZ 0.00008 -0.00805 0.00001 0.00007 -0.00002 135 4XY -0.00007 -0.00013 -0.00000 0.00006 0.00001 136 4XZ 0.00000 -0.00014 0.00000 0.00003 -0.00000 137 4YZ 0.00001 0.00002 0.00000 -0.00001 -0.00000 138 11 C 1S 0.00007 0.00000 0.00002 0.00000 0.00000 139 2S 0.00032 0.00002 0.00005 -0.00000 -0.00003 140 2PX 0.00006 -0.00000 -0.00005 0.00003 0.00003 141 2PY -0.00009 -0.00000 0.00003 0.00000 -0.00005 142 2PZ -0.00010 -0.00000 -0.00006 -0.00001 0.00010 143 3S -0.00274 -0.00055 0.00059 0.00025 -0.00195 144 3PX -0.00088 -0.00030 -0.00000 -0.00009 -0.00063 145 3PY -0.00069 -0.00030 0.00001 0.00001 -0.00073 146 3PZ 0.00097 0.00019 0.00007 -0.00002 0.00032 147 4XX 0.00006 0.00000 0.00005 0.00003 0.00007 148 4YY 0.00006 0.00000 0.00005 0.00000 -0.00004 149 4ZZ 0.00012 0.00000 0.00003 0.00002 -0.00000 150 4XY 0.00000 -0.00002 0.00001 0.00000 0.00001 151 4XZ 0.00003 0.00000 -0.00001 0.00000 0.00003 152 4YZ 0.00004 0.00001 0.00002 0.00000 -0.00003 153 12 C 1S -0.00002 -0.00000 -0.00000 -0.00000 0.00223 154 2S -0.00008 -0.00001 0.00004 0.00000 -0.00013 155 2PX -0.00001 0.00000 0.00001 -0.00001 0.00009 156 2PY -0.00001 -0.00000 0.00004 -0.00000 -0.00022 157 2PZ 0.00003 0.00001 -0.00004 0.00000 0.00029 158 3S 0.00068 0.00009 0.00003 -0.00012 0.00410 159 3PX 0.00030 -0.00002 -0.00086 -0.00007 0.00004 160 3PY 0.00031 0.00017 -0.00037 0.00001 0.00175 161 3PZ -0.00051 -0.00017 0.00011 -0.00005 -0.00182 162 4XX -0.00000 -0.00000 -0.00009 -0.00001 -0.00027 163 4YY -0.00004 -0.00000 0.00001 -0.00000 -0.00029 164 4ZZ -0.00003 -0.00000 -0.00001 -0.00000 -0.00036 165 4XY -0.00002 0.00000 0.00001 -0.00000 0.00011 166 4XZ -0.00002 0.00000 -0.00003 -0.00000 -0.00015 167 4YZ -0.00001 -0.00000 -0.00001 -0.00000 0.00016 168 13 C 1S 0.00000 0.00000 0.00001 -0.00000 0.99283 169 2S 0.00002 0.00001 0.00053 -0.00000 0.04881 170 2PX 0.00000 0.00000 0.00001 -0.00000 -0.00079 171 2PY 0.00001 0.00000 -0.00004 -0.00000 -0.00008 172 2PZ -0.00002 -0.00000 0.00003 -0.00000 -0.00004 173 3S -0.00054 -0.00021 -0.00328 -0.00003 -0.00961 174 3PX -0.00013 -0.00007 0.00320 0.00002 -0.00343 175 3PY 0.00013 0.00004 0.00047 0.00002 0.00034 176 3PZ -0.00011 -0.00007 0.00027 -0.00000 -0.00135 177 4XX -0.00002 0.00000 -0.00087 -0.00000 -0.00844 178 4YY -0.00000 0.00000 -0.00002 -0.00000 -0.00956 179 4ZZ 0.00001 0.00000 -0.00005 0.00000 -0.00949 180 4XY 0.00001 0.00000 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-0.006102 4 C 0.005200 -0.038341 -0.019980 0.004451 0.367488 -0.030222 5 C -0.027497 0.162788 -0.070181 -0.094526 -0.050848 0.003606 6 C 0.347204 -0.052673 0.007643 -0.000365 0.008983 -0.000181 7 H 0.511633 -0.013177 0.000229 0.020209 -0.000104 0.000001 8 N -0.013177 6.013143 0.265227 0.293827 -0.015671 0.000456 9 O 0.000229 0.265227 8.296086 -0.097450 0.007623 -0.000981 10 O 0.020209 0.293827 -0.097450 8.258602 0.000188 -0.000001 11 C -0.000104 -0.015671 0.007623 0.000188 5.077229 0.475563 12 C 0.000001 0.000456 -0.000981 -0.000001 0.475563 5.229279 13 C 0.000000 -0.000016 -0.000042 -0.000000 -0.010428 0.342946 14 O -0.000000 0.000000 0.000000 0.000000 0.005248 -0.061657 15 H -0.000000 -0.000014 0.000007 0.000000 0.009495 -0.118104 16 H -0.000000 -0.000007 -0.000014 0.000000 -0.031949 0.350354 17 H 0.000001 0.000267 0.004770 -0.000061 0.349920 -0.025762 18 H 0.000013 -0.000061 0.000007 0.000001 -0.006529 0.005664 19 H -0.000141 0.000004 -0.000000 0.000000 -0.000168 -0.000006 20 H -0.004598 -0.000073 0.000001 0.000001 0.000008 0.000000 13 14 15 16 17 18 1 C -0.000006 0.000000 -0.000017 -0.000000 0.000016 0.004538 2 C -0.000293 -0.000003 0.000324 0.000004 -0.000144 -0.038282 3 C -0.001872 -0.000096 0.003863 0.000021 0.003324 0.360197 4 C -0.010016 0.000128 0.003940 0.003807 -0.040137 -0.044081 5 C -0.000092 -0.000000 -0.000556 -0.000103 -0.005926 0.005228 6 C 0.000009 -0.000000 0.000018 0.000002 -0.000123 0.000454 7 H 0.000000 -0.000000 -0.000000 -0.000000 0.000001 0.000013 8 N -0.000016 0.000000 -0.000014 -0.000007 0.000267 -0.000061 9 O -0.000042 0.000000 0.000007 -0.000014 0.004770 0.000007 10 O -0.000000 0.000000 0.000000 0.000000 -0.000061 0.000001 11 C -0.010428 0.005248 0.009495 -0.031949 0.349920 -0.006529 12 C 0.342946 -0.061657 -0.118104 0.350354 -0.025762 0.005664 13 C 4.610630 0.527809 0.347618 -0.034241 0.003635 0.001372 14 O 0.527809 7.985993 -0.053045 0.001760 -0.000063 -0.000055 15 H 0.347618 -0.053045 0.690223 0.005540 -0.000168 -0.001341 16 H -0.034241 0.001760 0.005540 0.549247 -0.006980 -0.000145 17 H 0.003635 -0.000063 -0.000168 -0.006980 0.535160 0.000179 18 H 0.001372 -0.000055 -0.001341 -0.000145 0.000179 0.553918 19 H -0.000002 0.000000 -0.000013 -0.000000 0.000002 -0.004981 20 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000162 19 20 1 C -0.039802 0.363294 2 C 0.360768 -0.039757 3 C -0.036176 0.004410 4 C 0.003705 0.000738 5 C 0.000739 0.003313 6 C 0.004172 -0.037436 7 H -0.000141 -0.004598 8 N 0.000004 -0.000073 9 O -0.000000 0.000001 10 O 0.000000 0.000001 11 C -0.000168 0.000008 12 C -0.000006 0.000000 13 C -0.000002 0.000000 14 O 0.000000 0.000000 15 H -0.000013 0.000000 16 H -0.000000 0.000000 17 H 0.000002 -0.000000 18 H -0.004981 -0.000162 19 H 0.558742 -0.004713 20 H -0.004713 0.557135 Mulliken charges: 1 1 C -0.135662 2 C -0.107606 3 C -0.192044 4 C 0.107892 5 C 0.226725 6 C -0.149749 7 H 0.192883 8 N 0.375008 9 O -0.393317 10 O -0.386017 11 C -0.126533 12 C -0.165346 13 C 0.222989 14 O -0.406018 15 H 0.112230 16 H 0.162703 17 H 0.182087 18 H 0.164064 19 H 0.157871 20 H 0.157841 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022180 2 C 0.050264 3 C -0.027981 4 C 0.107892 5 C 0.226725 6 C 0.043135 8 N 0.375008 9 O -0.393317 10 O -0.386017 11 C 0.055554 12 C -0.002643 13 C 0.335218 14 O -0.406018 Electronic spatial extent (au): = 2517.2430 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1510 Y= 4.0721 Z= 1.5135 Tot= 4.8477 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.2962 YY= -70.6330 ZZ= -72.3235 XY= 7.7973 XZ= -5.4635 YZ= -2.3352 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.2119 YY= 7.4512 ZZ= 5.7607 XY= 7.7973 XZ= -5.4635 YZ= -2.3352 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 85.0496 YYY= 24.9302 ZZZ= -4.3754 XYY= -8.3309 XXY= 14.1678 XXZ= 18.1388 XZZ= 2.5719 YZZ= -12.6271 YYZ= 2.8464 XYZ= -3.6650 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2389.0712 YYYY= -983.5511 ZZZZ= -179.2486 XXXY= 44.4116 XXXZ= -94.1371 YYYX= 24.3869 YYYZ= -4.8936 ZZZX= 4.3794 ZZZY= -1.3535 XXYY= -486.0863 XXZZ= -363.4657 YYZZ= -201.2564 XXYZ= -17.7279 YYXZ= -7.6190 ZZXY= -10.5840 N-N= 7.299786888945D+02 E-N=-2.922297115886D+03 KE= 6.217618563958D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.194185 29.029652 2 O -19.192633 29.030160 3 O -19.146693 29.028988 4 O -14.584943 21.965077 5 O -10.277147 15.883273 6 O -10.271908 15.881008 7 O -10.252105 15.881953 8 O -10.235888 15.881616 9 O -10.233727 15.878652 10 O -10.233469 15.877806 11 O -10.231699 15.882253 12 O -10.230548 15.882395 13 O -10.211423 15.879364 14 O -1.237038 2.510819 15 O -1.063525 2.818217 16 O -1.040467 2.667287 17 O -0.910148 1.555316 18 O -0.831432 1.571386 19 O -0.821976 1.796571 20 O -0.772644 1.673296 21 O -0.718277 1.945202 22 O -0.673788 1.589744 23 O -0.630622 1.581198 24 O -0.616034 1.784700 25 O -0.582325 1.732274 26 O -0.552824 1.808504 27 O -0.545173 1.719604 28 O -0.525117 2.159041 29 O -0.518437 1.481724 30 O -0.499297 1.673686 31 O -0.486588 1.378612 32 O -0.471835 1.592383 33 O -0.466594 1.303125 34 O -0.422199 1.805163 35 O -0.421604 1.706860 36 O -0.406137 1.126856 37 O -0.397263 1.457929 38 O -0.395740 1.513081 39 O -0.381027 1.490989 40 O -0.328866 1.876884 41 O -0.321185 2.419936 42 O -0.312706 2.122437 43 O -0.297982 1.735043 44 O -0.294278 1.677535 45 O -0.271339 1.481625 46 O -0.253481 2.141705 47 V -0.105266 2.109593 48 V -0.072257 1.786435 49 V -0.035248 1.520167 50 V -0.012138 1.888807 51 V 0.057633 1.619982 52 V 0.068957 1.292923 53 V 0.098582 1.147064 54 V 0.121845 1.239652 55 V 0.129682 1.702831 56 V 0.140025 1.332255 57 V 0.142264 1.588186 58 V 0.161496 1.257590 59 V 0.174487 1.748258 60 V 0.180279 1.646049 61 V 0.225767 1.932844 62 V 0.250514 1.621340 63 V 0.256842 2.238278 64 V 0.264211 2.918499 65 V 0.277169 1.969801 66 V 0.282928 1.778607 67 V 0.308000 1.979966 68 V 0.365084 2.217043 69 V 0.381346 2.530811 70 V 0.402482 1.954596 71 V 0.457866 2.412341 72 V 0.480241 2.024108 73 V 0.490132 2.060737 74 V 0.497803 2.265360 75 V 0.507041 2.006099 76 V 0.522458 1.903683 77 V 0.534927 2.232391 78 V 0.543570 2.056618 79 V 0.561613 2.288013 80 V 0.569002 2.417600 81 V 0.571750 2.170589 82 V 0.575526 2.069364 83 V 0.576970 2.260466 84 V 0.595941 2.285382 85 V 0.606894 2.263993 86 V 0.629249 2.193445 87 V 0.640203 2.208409 88 V 0.664838 2.626793 89 V 0.669076 2.575303 90 V 0.686173 2.662916 91 V 0.701522 2.585403 92 V 0.717212 2.452468 93 V 0.754911 2.337192 94 V 0.767984 2.766572 95 V 0.793508 2.838567 96 V 0.801845 2.608709 97 V 0.808728 2.556848 98 V 0.811818 2.560256 99 V 0.828581 2.633485 100 V 0.838279 2.582000 101 V 0.853200 2.719249 102 V 0.866700 2.631119 103 V 0.871050 2.583274 104 V 0.892853 2.690247 105 V 0.902473 2.747457 106 V 0.911533 2.646872 107 V 0.934172 2.443491 108 V 0.946091 2.419567 109 V 0.961802 3.030808 110 V 0.982990 2.698531 111 V 1.001368 2.819299 112 V 1.002431 3.015947 113 V 1.017192 2.941044 114 V 1.030869 2.571565 115 V 1.050874 2.530671 116 V 1.059088 2.290978 117 V 1.089372 2.653106 118 V 1.098191 2.544698 119 V 1.110293 2.644579 120 V 1.136029 2.413610 121 V 1.187792 2.864992 122 V 1.203027 2.428104 123 V 1.237149 2.535141 124 V 1.268371 2.567079 125 V 1.286222 2.699562 126 V 1.327166 2.649487 127 V 1.345563 2.613424 128 V 1.393117 2.674538 129 V 1.395910 2.627415 130 V 1.415165 2.630047 131 V 1.436784 2.674431 132 V 1.444392 2.673664 133 V 1.449310 2.687357 134 V 1.466692 2.688074 135 V 1.482543 2.761255 136 V 1.520618 2.836031 137 V 1.539021 2.800886 138 V 1.555588 2.833173 139 V 1.613940 2.835913 140 V 1.684364 3.061278 141 V 1.692085 3.143773 142 V 1.713276 3.062303 143 V 1.744683 3.020887 144 V 1.766358 3.149854 145 V 1.778015 3.242093 146 V 1.786890 2.969742 147 V 1.798277 2.957376 148 V 1.810425 2.980007 149 V 1.828878 3.043501 150 V 1.846582 3.113480 151 V 1.884657 3.219178 152 V 1.885761 3.395898 153 V 1.911598 3.297987 154 V 1.932044 3.245215 155 V 1.956973 3.294400 156 V 1.975265 3.464334 157 V 1.985568 3.400850 158 V 2.007444 3.570766 159 V 2.028839 3.615712 160 V 2.068027 3.625187 161 V 2.092414 3.600871 162 V 2.107871 3.457972 163 V 2.120174 3.520356 164 V 2.128554 3.643126 165 V 2.134339 3.430861 166 V 2.145930 3.480381 167 V 2.196567 3.567416 168 V 2.233419 3.594391 169 V 2.247024 3.552035 170 V 2.265187 3.596937 171 V 2.284315 3.739868 172 V 2.364452 3.964769 173 V 2.402200 3.926747 174 V 2.429865 3.934843 175 V 2.470518 4.000830 176 V 2.515820 3.999004 177 V 2.557843 3.944886 178 V 2.580982 4.272645 179 V 2.585186 3.906198 180 V 2.595895 4.077225 181 V 2.608090 4.204764 182 V 2.619362 4.206314 183 V 2.666984 4.199241 184 V 2.690996 4.491972 185 V 2.708207 4.249757 186 V 2.739068 4.430568 187 V 2.803378 4.518310 188 V 2.856799 5.005652 189 V 2.892456 4.847973 190 V 2.901431 5.106374 191 V 2.941082 4.908444 192 V 2.989559 4.818018 193 V 3.056116 4.871541 194 V 3.072309 5.007224 195 V 3.204054 5.180462 196 V 3.393068 5.293590 197 V 3.729624 10.176532 198 V 3.835680 10.393784 199 V 3.903499 10.178269 200 V 3.980885 10.493406 201 V 4.054716 10.170434 202 V 4.059373 10.210435 203 V 4.098621 10.195490 204 V 4.149650 10.281103 205 V 4.242785 10.350054 206 V 4.307291 10.154075 207 V 4.354841 10.226723 208 V 4.466172 10.194197 209 V 4.699296 10.398649 Total kinetic energy from orbitals= 6.217618563958D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C9H7O3N Z anti anti C1 S0 NBO Storage needed: 132472 in NPA, 175766 in NBO (1073739664 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -10.08405 2 C 1 S Val( 2S) 0.96527 -0.20666 3 C 1 S Ryd( 3S) 0.00059 1.24289 4 C 1 S Ryd( 4S) 0.00004 3.90663 5 C 1 px Val( 2p) 1.11587 -0.08645 6 C 1 px Ryd( 3p) 0.00445 0.85112 7 C 1 py Val( 2p) 1.12963 -0.07961 8 C 1 py Ryd( 3p) 0.00493 0.88114 9 C 1 pz Val( 2p) 0.99933 -0.13267 10 C 1 pz Ryd( 3p) 0.00103 0.62295 11 C 1 dxy Ryd( 3d) 0.00082 2.29009 12 C 1 dxz Ryd( 3d) 0.00045 1.99686 13 C 1 dyz Ryd( 3d) 0.00048 1.88378 14 C 1 dx2y2 Ryd( 3d) 0.00063 2.31541 15 C 1 dz2 Ryd( 3d) 0.00042 2.14216 16 C 2 S Cor( 1S) 1.99909 -10.08556 17 C 2 S Val( 2S) 0.96639 -0.20908 18 C 2 S Ryd( 3S) 0.00059 1.22248 19 C 2 S Ryd( 4S) 0.00003 3.92437 20 C 2 px Val( 2p) 1.06166 -0.07888 21 C 2 px Ryd( 3p) 0.00410 0.69063 22 C 2 py Val( 2p) 1.19380 -0.09032 23 C 2 py Ryd( 3p) 0.00527 1.05699 24 C 2 pz Val( 2p) 0.96436 -0.13102 25 C 2 pz Ryd( 3p) 0.00093 0.60094 26 C 2 dxy Ryd( 3d) 0.00069 2.29266 27 C 2 dxz Ryd( 3d) 0.00047 2.06084 28 C 2 dyz Ryd( 3d) 0.00041 1.83736 29 C 2 dx2y2 Ryd( 3d) 0.00078 2.28563 30 C 2 dz2 Ryd( 3d) 0.00048 2.14270 31 C 3 S Cor( 1S) 1.99906 -10.08311 32 C 3 S Val( 2S) 0.95750 -0.20279 33 C 3 S Ryd( 3S) 0.00079 1.13563 34 C 3 S Ryd( 4S) 0.00005 4.06842 35 C 3 px Val( 2p) 1.17655 -0.10216 36 C 3 px Ryd( 3p) 0.00451 1.05166 37 C 3 py Val( 2p) 1.05167 -0.07192 38 C 3 py Ryd( 3p) 0.00424 0.72532 39 C 3 pz Val( 2p) 1.01451 -0.13563 40 C 3 pz Ryd( 3p) 0.00110 0.67591 41 C 3 dxy Ryd( 3d) 0.00066 2.35172 42 C 3 dxz Ryd( 3d) 0.00049 1.95178 43 C 3 dyz Ryd( 3d) 0.00052 1.96988 44 C 3 dx2y2 Ryd( 3d) 0.00075 2.30818 45 C 3 dz2 Ryd( 3d) 0.00038 2.14060 46 C 4 S Cor( 1S) 1.99893 -10.09849 47 C 4 S Val( 2S) 0.88372 -0.17986 48 C 4 S Ryd( 3S) 0.00068 1.05110 49 C 4 S Ryd( 4S) 0.00007 4.16421 50 C 4 px Val( 2p) 1.07217 -0.09894 51 C 4 px Ryd( 3p) 0.00500 1.05931 52 C 4 py Val( 2p) 1.09905 -0.09664 53 C 4 py Ryd( 3p) 0.00523 1.03458 54 C 4 pz Val( 2p) 0.98972 -0.13645 55 C 4 pz Ryd( 3p) 0.00191 0.72914 56 C 4 dxy Ryd( 3d) 0.00063 2.36991 57 C 4 dxz Ryd( 3d) 0.00056 2.08528 58 C 4 dyz Ryd( 3d) 0.00057 1.97613 59 C 4 dx2y2 Ryd( 3d) 0.00078 2.41706 60 C 4 dz2 Ryd( 3d) 0.00041 2.21130 61 C 5 S Cor( 1S) 1.99869 -10.13102 62 C 5 S Val( 2S) 0.87376 -0.19244 63 C 5 S Ryd( 3S) 0.00108 1.03327 64 C 5 S Ryd( 4S) 0.00007 4.03535 65 C 5 px Val( 2p) 1.07209 -0.09725 66 C 5 px Ryd( 3p) 0.00737 1.05294 67 C 5 py Val( 2p) 0.88591 -0.09195 68 C 5 py Ryd( 3p) 0.00607 1.00009 69 C 5 pz Val( 2p) 1.07451 -0.15378 70 C 5 pz Ryd( 3p) 0.00130 0.68720 71 C 5 dxy Ryd( 3d) 0.00088 2.41005 72 C 5 dxz Ryd( 3d) 0.00058 2.06612 73 C 5 dyz Ryd( 3d) 0.00045 1.92341 74 C 5 dx2y2 Ryd( 3d) 0.00121 2.38096 75 C 5 dz2 Ryd( 3d) 0.00053 2.19655 76 C 6 S Cor( 1S) 1.99903 -10.08327 77 C 6 S Val( 2S) 0.96463 -0.20570 78 C 6 S Ryd( 3S) 0.00082 1.19037 79 C 6 S Ryd( 4S) 0.00005 3.97619 80 C 6 px Val( 2p) 1.18112 -0.10039 81 C 6 px Ryd( 3p) 0.00463 1.02797 82 C 6 py Val( 2p) 1.07193 -0.07649 83 C 6 py Ryd( 3p) 0.00516 0.77434 84 C 6 pz Val( 2p) 0.97265 -0.13496 85 C 6 pz Ryd( 3p) 0.00108 0.64037 86 C 6 dxy Ryd( 3d) 0.00078 2.34117 87 C 6 dxz Ryd( 3d) 0.00046 1.94449 88 C 6 dyz Ryd( 3d) 0.00057 1.95442 89 C 6 dx2y2 Ryd( 3d) 0.00055 2.34475 90 C 6 dz2 Ryd( 3d) 0.00040 2.16379 91 H 7 S Val( 1S) 0.72210 0.08580 92 H 7 S Ryd( 2S) 0.00142 0.57725 93 N 8 S Cor( 1S) 1.99955 -14.43827 94 N 8 S Val( 2S) 1.09210 -0.54805 95 N 8 S Ryd( 3S) 0.00508 1.49895 96 N 8 S Ryd( 4S) 0.00050 3.47288 97 N 8 px Val( 2p) 1.01404 -0.26939 98 N 8 px Ryd( 3p) 0.01550 1.09068 99 N 8 py Val( 2p) 1.16301 -0.29223 100 N 8 py Ryd( 3p) 0.01139 0.94372 101 N 8 pz Val( 2p) 1.16766 -0.32517 102 N 8 pz Ryd( 3p) 0.00157 0.74723 103 N 8 dxy Ryd( 3d) 0.00433 2.45483 104 N 8 dxz Ryd( 3d) 0.00499 2.02358 105 N 8 dyz Ryd( 3d) 0.00194 1.88979 106 N 8 dx2y2 Ryd( 3d) 0.00472 2.45613 107 N 8 dz2 Ryd( 3d) 0.00082 2.26634 108 O 9 S Cor( 1S) 1.99982 -18.98422 109 O 9 S Val( 2S) 1.74952 -0.91012 110 O 9 S Ryd( 3S) 0.00268 1.55066 111 O 9 S Ryd( 4S) 0.00009 3.30544 112 O 9 px Val( 2p) 1.58744 -0.28604 113 O 9 px Ryd( 3p) 0.00218 1.14203 114 O 9 py Val( 2p) 1.56940 -0.28759 115 O 9 py Ryd( 3p) 0.00124 1.11521 116 O 9 pz Val( 2p) 1.45192 -0.28717 117 O 9 pz Ryd( 3p) 0.00191 0.98447 118 O 9 dxy Ryd( 3d) 0.00148 2.61914 119 O 9 dxz Ryd( 3d) 0.00118 1.96671 120 O 9 dyz Ryd( 3d) 0.00198 1.96392 121 O 9 dx2y2 Ryd( 3d) 0.00201 2.35714 122 O 9 dz2 Ryd( 3d) 0.00038 2.11547 123 O 10 S Cor( 1S) 1.99983 -18.98114 124 O 10 S Val( 2S) 1.74902 -0.90872 125 O 10 S Ryd( 3S) 0.00250 1.52890 126 O 10 S Ryd( 4S) 0.00009 3.26947 127 O 10 px Val( 2p) 1.30013 -0.27295 128 O 10 px Ryd( 3p) 0.00090 1.10380 129 O 10 py Val( 2p) 1.87843 -0.29925 130 O 10 py Ryd( 3p) 0.00229 1.08915 131 O 10 pz Val( 2p) 1.43560 -0.28439 132 O 10 pz Ryd( 3p) 0.00184 0.96179 133 O 10 dxy Ryd( 3d) 0.00182 2.39894 134 O 10 dxz Ryd( 3d) 0.00279 2.14475 135 O 10 dyz Ryd( 3d) 0.00026 1.82207 136 O 10 dx2y2 Ryd( 3d) 0.00158 2.54132 137 O 10 dz2 Ryd( 3d) 0.00060 2.09111 138 C 11 S Cor( 1S) 1.99905 -10.08906 139 C 11 S Val( 2S) 0.96538 -0.20710 140 C 11 S Ryd( 3S) 0.00104 1.12930 141 C 11 S Ryd( 4S) 0.00005 4.10380 142 C 11 px Val( 2p) 1.07405 -0.07451 143 C 11 px Ryd( 3p) 0.00408 0.71498 144 C 11 py Val( 2p) 1.05656 -0.09592 145 C 11 py Ryd( 3p) 0.00402 0.85948 146 C 11 pz Val( 2p) 1.04845 -0.11487 147 C 11 pz Ryd( 3p) 0.00258 0.76518 148 C 11 dxy Ryd( 3d) 0.00086 2.22892 149 C 11 dxz Ryd( 3d) 0.00068 2.13737 150 C 11 dyz Ryd( 3d) 0.00071 2.13623 151 C 11 dx2y2 Ryd( 3d) 0.00045 2.34963 152 C 11 dz2 Ryd( 3d) 0.00034 2.01389 153 C 12 S Cor( 1S) 1.99900 -10.06996 154 C 12 S Val( 2S) 1.00818 -0.21501 155 C 12 S Ryd( 3S) 0.00151 0.97403 156 C 12 S Ryd( 4S) 0.00007 4.14489 157 C 12 px Val( 2p) 1.11928 -0.06957 158 C 12 px Ryd( 3p) 0.00566 0.81413 159 C 12 py Val( 2p) 1.10780 -0.10270 160 C 12 py Ryd( 3p) 0.00324 0.84187 161 C 12 pz Val( 2p) 1.06558 -0.10220 162 C 12 pz Ryd( 3p) 0.00246 0.74310 163 C 12 dxy Ryd( 3d) 0.00077 2.14746 164 C 12 dxz Ryd( 3d) 0.00069 2.21121 165 C 12 dyz Ryd( 3d) 0.00057 2.14467 166 C 12 dx2y2 Ryd( 3d) 0.00044 2.20311 167 C 12 dz2 Ryd( 3d) 0.00027 1.97932 168 C 13 S Cor( 1S) 1.99943 -10.15633 169 C 13 S Val( 2S) 0.93839 -0.21362 170 C 13 S Ryd( 3S) 0.00658 1.14787 171 C 13 S Ryd( 4S) 0.00012 3.67119 172 C 13 px Val( 2p) 0.84271 -0.01401 173 C 13 px Ryd( 3p) 0.01470 0.77871 174 C 13 py Val( 2p) 0.90399 -0.09731 175 C 13 py Ryd( 3p) 0.00153 0.66667 176 C 13 pz Val( 2p) 0.93237 -0.08258 177 C 13 pz Ryd( 3p) 0.00203 0.65610 178 C 13 dxy Ryd( 3d) 0.00213 2.34082 179 C 13 dxz Ryd( 3d) 0.00212 2.40972 180 C 13 dyz Ryd( 3d) 0.00047 2.18728 181 C 13 dx2y2 Ryd( 3d) 0.00075 2.31908 182 C 13 dz2 Ryd( 3d) 0.00068 2.01163 183 O 14 S Cor( 1S) 1.99982 -18.88923 184 O 14 S Val( 2S) 1.70633 -0.89318 185 O 14 S Ryd( 3S) 0.00096 1.65685 186 O 14 S Ryd( 4S) 0.00003 3.52460 187 O 14 px Val( 2p) 1.58216 -0.29911 188 O 14 px Ryd( 3p) 0.00040 1.17096 189 O 14 py Val( 2p) 1.56650 -0.24968 190 O 14 py Ryd( 3p) 0.00183 1.04865 191 O 14 pz Val( 2p) 1.64359 -0.25359 192 O 14 pz Ryd( 3p) 0.00215 1.07394 193 O 14 dxy Ryd( 3d) 0.00404 1.91876 194 O 14 dxz Ryd( 3d) 0.00424 1.99188 195 O 14 dyz Ryd( 3d) 0.00022 1.83342 196 O 14 dx2y2 Ryd( 3d) 0.00426 2.31414 197 O 14 dz2 Ryd( 3d) 0.00166 1.96002 198 H 15 S Val( 1S) 0.84902 0.02407 199 H 15 S Ryd( 2S) 0.00283 0.67663 200 H 16 S Val( 1S) 0.74567 0.08664 201 H 16 S Ryd( 2S) 0.00150 0.58170 202 H 17 S Val( 1S) 0.73262 0.08413 203 H 17 S Ryd( 2S) 0.00134 0.59691 204 H 18 S Val( 1S) 0.74389 0.07205 205 H 18 S Ryd( 2S) 0.00097 0.57974 206 H 19 S Val( 1S) 0.74830 0.06930 207 H 19 S Ryd( 2S) 0.00076 0.53487 208 H 20 S Val( 1S) 0.74807 0.07168 209 H 20 S Ryd( 2S) 0.00072 0.53483 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.22303 1.99910 4.21010 0.01383 6.22303 C 2 -0.19905 1.99909 4.18621 0.01375 6.19905 C 3 -0.21278 1.99906 4.20023 0.01349 6.21278 C 4 -0.05942 1.99893 4.04465 0.01584 6.05942 C 5 0.07549 1.99869 3.90628 0.01954 5.92451 C 6 -0.20387 1.99903 4.19033 0.01450 6.20387 H 7 0.27648 0.00000 0.72210 0.00142 0.72352 N 8 0.51280 1.99955 4.43680 0.05085 6.48720 O 9 -0.37322 1.99982 6.35827 0.01513 8.37322 O 10 -0.37768 1.99983 6.36318 0.01467 8.37768 C 11 -0.15831 1.99905 4.14445 0.01481 6.15831 C 12 -0.31551 1.99900 4.30084 0.01567 6.31551 C 13 0.35197 1.99943 3.61747 0.03113 5.64803 O 14 -0.51820 1.99982 6.49859 0.01979 8.51820 H 15 0.14816 0.00000 0.84902 0.00283 0.85184 H 16 0.25283 0.00000 0.74567 0.00150 0.74717 H 17 0.26603 0.00000 0.73262 0.00134 0.73397 H 18 0.25514 0.00000 0.74389 0.00097 0.74486 H 19 0.25094 0.00000 0.74830 0.00076 0.74906 H 20 0.25122 0.00000 0.74807 0.00072 0.74878 ======================================================================= * Total * -0.00000 25.99041 65.74708 0.26251 92.00000 Natural Population -------------------------------------------------------- Core 25.99041 ( 99.9631% of 26) Valence 65.74708 ( 99.6168% of 66) Natural Minimal Basis 91.73749 ( 99.7147% of 92) Natural Rydberg Basis 0.26251 ( 0.2853% of 92) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.97)2p( 3.24)3p( 0.01) C 2 [core]2S( 0.97)2p( 3.22)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.24)3p( 0.01) C 4 [core]2S( 0.88)2p( 3.16)3p( 0.01) C 5 [core]2S( 0.87)2p( 3.03)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.23)3p( 0.01) H 7 1S( 0.72) N 8 [core]2S( 1.09)2p( 3.34)3S( 0.01)3p( 0.03)3d( 0.02) O 9 [core]2S( 1.75)2p( 4.61)3p( 0.01)3d( 0.01) O 10 [core]2S( 1.75)2p( 4.61)3p( 0.01)3d( 0.01) C 11 [core]2S( 0.97)2p( 3.18)3p( 0.01) C 12 [core]2S( 1.01)2p( 3.29)3p( 0.01) C 13 [core]2S( 0.94)2p( 2.68)3S( 0.01)3p( 0.02)3d( 0.01) O 14 [core]2S( 1.71)2p( 4.79)3d( 0.01) H 15 1S( 0.85) H 16 1S( 0.75) H 17 1S( 0.73) H 18 1S( 0.74) H 19 1S( 0.75) H 20 1S( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 85.82158 6.17842 13 24 0 9 10 8 0.79 2(2) 1.90 85.82158 6.17842 13 24 0 9 10 8 0.79 3(1) 1.80 87.53957 4.46043 13 23 0 10 4 6 0.49 4(2) 1.80 87.53460 4.46540 13 23 0 10 4 6 0.50 5(3) 1.80 87.53957 4.46043 13 23 0 10 4 6 0.49 6(1) 1.70 87.53957 4.46043 13 23 0 10 4 6 0.49 7(2) 1.70 87.53460 4.46540 13 23 0 10 4 6 0.50 8(3) 1.70 87.53957 4.46043 13 23 0 10 4 6 0.49 9(1) 1.60 89.39586 2.60414 13 26 0 7 1 6 0.49 10(2) 1.60 89.39089 2.60911 13 26 0 7 1 6 0.50 11(3) 1.60 89.39586 2.60414 13 26 0 7 1 6 0.49 12(1) 1.50 89.39586 2.60414 13 26 0 7 1 6 0.49 13(2) 1.50 89.39089 2.60911 13 26 0 7 1 6 0.50 14(3) 1.50 89.39586 2.60414 13 26 0 7 1 6 0.49 15(1) 1.60 89.39586 2.60414 13 26 0 7 1 6 0.49 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 25.99043 ( 99.963% of 26) Valence Lewis 63.40544 ( 96.069% of 66) ================== ============================ Total Lewis 89.39586 ( 97.169% of 92) ----------------------------------------------------- Valence non-Lewis 2.42399 ( 2.635% of 92) Rydberg non-Lewis 0.18015 ( 0.196% of 92) ================== ============================ Total non-Lewis 2.60414 ( 2.831% of 92) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98161) BD ( 1) C 1 - C 2 ( 49.95%) 0.7067* C 1 s( 34.97%)p 1.86( 64.99%)d 0.00( 0.04%) -0.0000 0.5913 -0.0078 0.0005 -0.7408 -0.0077 0.2093 0.0366 0.2364 0.0014 -0.0050 -0.0104 0.0015 0.0142 -0.0083 ( 50.05%) 0.7075* C 2 s( 35.02%)p 1.85( 64.94%)d 0.00( 0.04%) -0.0000 0.5917 -0.0078 0.0006 0.7470 0.0214 -0.1663 0.0288 -0.2499 -0.0078 -0.0091 -0.0098 0.0029 0.0121 -0.0084 2. (1.97682) BD ( 1) C 1 - C 6 ( 49.51%) 0.7036* C 1 s( 34.76%)p 1.88( 65.19%)d 0.00( 0.04%) 0.0000 0.5895 -0.0082 0.0008 0.2365 0.0347 -0.7695 -0.0061 -0.0500 -0.0113 -0.0066 -0.0012 0.0009 -0.0159 -0.0114 ( 50.49%) 0.7106* C 6 s( 35.70%)p 1.80( 64.26%)d 0.00( 0.04%) -0.0001 0.5974 -0.0112 -0.0002 -0.2008 0.0275 0.7738 0.0220 0.0467 -0.0099 -0.0112 -0.0020 0.0028 -0.0112 -0.0104 3. (1.63526) BD ( 2) C 1 - C 6 ( 51.46%) 0.7173* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0014 0.0001 0.0001 0.3111 -0.0039 0.0328 -0.0002 0.9495 -0.0106 -0.0066 -0.0051 -0.0193 -0.0013 0.0045 ( 48.54%) 0.6967* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0029 -0.0002 -0.0002 0.3153 -0.0015 0.0269 -0.0006 0.9483 -0.0046 0.0040 -0.0140 0.0137 -0.0058 0.0081 4. (1.98223) BD ( 1) C 1 - H 20 ( 62.64%) 0.7915* C 1 s( 30.23%)p 2.31( 69.72%)d 0.00( 0.05%) -0.0003 0.5497 0.0125 -0.0011 0.5446 -0.0104 0.6009 -0.0112 -0.1984 0.0037 0.0178 -0.0065 -0.0065 -0.0016 -0.0099 ( 37.36%) 0.6112* H 20 s(100.00%) 1.0000 0.0015 5. (1.98082) BD ( 1) C 2 - C 3 ( 49.73%) 0.7052* C 2 s( 35.08%)p 1.85( 64.88%)d 0.00( 0.04%) -0.0000 0.5922 -0.0086 0.0006 -0.5310 -0.0324 -0.5726 0.0109 0.1941 0.0110 0.0155 -0.0052 -0.0059 -0.0045 -0.0098 ( 50.27%) 0.7090* C 3 s( 35.64%)p 1.80( 64.32%)d 0.00( 0.04%) -0.0001 0.5969 -0.0120 0.0004 0.5124 -0.0126 0.5844 0.0356 -0.1943 0.0032 0.0155 -0.0067 -0.0059 0.0006 -0.0088 6. (1.63786) BD ( 2) C 2 - C 3 ( 48.69%) 0.6977* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0010 -0.0013 -0.0004 0.3221 -0.0043 0.0210 -0.0006 0.9462 -0.0088 -0.0069 -0.0032 -0.0200 -0.0010 0.0035 ( 51.31%) 0.7163* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0043 -0.0032 -0.0002 0.3370 -0.0057 0.0131 -0.0031 0.9411 -0.0053 0.0013 0.0152 0.0039 0.0059 -0.0110 7. (1.98165) BD ( 1) C 2 - H 19 ( 62.61%) 0.7912* C 2 s( 29.86%)p 2.35( 70.08%)d 0.00( 0.05%) -0.0003 0.5463 0.0128 -0.0010 -0.2330 0.0054 0.8015 -0.0157 0.0622 -0.0017 -0.0105 -0.0014 0.0027 -0.0160 -0.0118 ( 37.39%) 0.6115* H 19 s(100.00%) 1.0000 0.0014 8. (1.96712) BD ( 1) C 3 - C 4 ( 48.41%) 0.6958* C 3 s( 34.50%)p 1.90( 65.46%)d 0.00( 0.04%) 0.0001 0.5873 -0.0049 0.0024 0.1884 -0.0155 -0.7843 -0.0144 -0.0593 0.0084 -0.0096 -0.0019 0.0034 -0.0139 -0.0112 ( 51.59%) 0.7182* C 4 s( 33.89%)p 1.95( 66.08%)d 0.00( 0.03%) -0.0003 0.5821 -0.0017 -0.0000 -0.2114 -0.0142 0.7838 0.0021 0.0375 0.0085 -0.0055 -0.0014 0.0003 -0.0143 -0.0099 9. (1.98050) BD ( 1) C 3 - H 18 ( 62.82%) 0.7926* C 3 s( 29.82%)p 2.35( 70.13%)d 0.00( 0.05%) 0.0004 -0.5459 -0.0129 0.0022 0.7661 -0.0164 -0.2039 -0.0053 -0.2692 0.0023 0.0081 0.0125 -0.0032 -0.0146 0.0081 ( 37.18%) 0.6098* H 18 s(100.00%) -1.0000 -0.0018 10. (1.97132) BD ( 1) C 4 - C 5 ( 50.11%) 0.7079* C 4 s( 33.42%)p 1.99( 66.54%)d 0.00( 0.04%) -0.0001 0.5781 -0.0044 0.0013 0.7516 -0.0043 -0.2155 -0.0128 -0.2319 -0.0021 -0.0078 -0.0092 0.0023 0.0135 -0.0094 ( 49.89%) 0.7063* C 5 s( 38.02%)p 1.63( 61.94%)d 0.00( 0.03%) -0.0002 0.6166 -0.0002 0.0020 -0.7392 0.0054 0.1103 -0.0099 0.2463 -0.0014 -0.0029 -0.0094 0.0005 0.0140 -0.0070 11. (1.62838) BD ( 2) C 4 - C 5 ( 46.08%) 0.6789* C 4 s( 0.01%)p99.99( 99.95%)d 3.17( 0.04%) -0.0001 -0.0105 -0.0022 -0.0004 0.3140 -0.0024 0.0470 0.0017 0.9480 0.0085 0.0018 0.0153 0.0037 0.0064 -0.0085 ( 53.92%) 0.7343* C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0001 0.0003 0.0000 0.0001 0.3182 0.0015 0.0148 0.0015 0.9478 0.0039 0.0008 -0.0085 0.0030 -0.0036 0.0050 12. (1.97517) BD ( 1) C 4 - C 11 ( 52.02%) 0.7212* C 4 s( 32.64%)p 2.06( 67.32%)d 0.00( 0.03%) -0.0001 0.5713 0.0035 -0.0011 -0.5395 0.0147 -0.5798 0.0025 0.2138 0.0022 0.0138 -0.0070 -0.0060 -0.0016 -0.0081 ( 47.98%) 0.6927* C 11 s( 32.24%)p 2.10( 67.71%)d 0.00( 0.05%) 0.0001 0.5678 -0.0012 0.0010 0.5483 0.0111 0.5488 -0.0016 -0.2739 0.0099 0.0173 -0.0062 -0.0100 -0.0003 -0.0071 13. (1.97540) BD ( 1) C 5 - C 6 ( 51.23%) 0.7158* C 5 s( 37.75%)p 1.65( 62.22%)d 0.00( 0.03%) -0.0003 0.6144 -0.0033 0.0008 0.5325 0.0137 0.5506 -0.0115 -0.1875 -0.0043 0.0146 -0.0057 -0.0050 0.0011 -0.0076 ( 48.77%) 0.6984* C 6 s( 33.62%)p 1.97( 66.33%)d 0.00( 0.05%) 0.0000 0.5798 -0.0080 0.0023 -0.5220 0.0088 -0.5944 -0.0216 0.1922 -0.0024 0.0167 -0.0071 -0.0062 -0.0007 -0.0104 14. (1.98930) BD ( 1) C 5 - N 8 ( 37.76%) 0.6145* C 5 s( 24.16%)p 3.13( 75.70%)d 0.01( 0.14%) -0.0002 0.4914 -0.0070 -0.0040 0.2614 0.0006 -0.8265 -0.0007 -0.0751 -0.0007 -0.0189 -0.0021 0.0058 -0.0265 -0.0170 ( 62.24%) 0.7889* N 8 s( 36.27%)p 1.76( 63.69%)d 0.00( 0.03%) 0.0001 0.6007 0.0433 -0.0037 -0.2532 0.0103 0.7515 -0.0283 0.0845 -0.0031 -0.0109 0.0005 0.0032 -0.0135 -0.0045 15. (1.97714) BD ( 1) C 6 - H 7 ( 63.94%) 0.7996* C 6 s( 30.65%)p 2.26( 69.31%)d 0.00( 0.05%) -0.0003 0.5534 0.0138 -0.0017 0.7657 -0.0130 -0.2133 0.0097 -0.2468 0.0045 -0.0100 -0.0105 0.0033 0.0129 -0.0087 ( 36.06%) 0.6005* H 7 s(100.00%) 1.0000 0.0032 16. (1.99508) BD ( 1) N 8 - O 9 ( 48.51%) 0.6965* N 8 s( 31.71%)p 2.15( 68.18%)d 0.00( 0.11%) -0.0000 0.5624 -0.0278 0.0038 -0.5163 -0.0188 -0.6344 -0.0499 0.0993 -0.0013 0.0289 -0.0064 -0.0067 -0.0042 -0.0115 ( 51.49%) 0.7176* O 9 s( 24.78%)p 3.03( 75.08%)d 0.01( 0.14%) 0.0000 0.4963 -0.0384 0.0016 0.6001 -0.0198 0.6246 -0.0112 -0.0018 0.0022 0.0336 -0.0006 -0.0011 -0.0025 -0.0165 17. (1.99550) BD ( 1) N 8 - O 10 ( 48.62%) 0.6972* N 8 s( 31.88%)p 2.13( 68.02%)d 0.00( 0.10%) -0.0000 0.5639 -0.0284 0.0042 0.7776 0.0445 -0.1645 -0.0288 -0.2136 -0.0067 -0.0090 -0.0124 0.0018 0.0264 -0.0102 ( 51.38%) 0.7168* O 10 s( 25.02%)p 2.99( 74.84%)d 0.01( 0.14%) 0.0000 0.4987 -0.0375 0.0017 -0.8487 0.0209 0.1314 0.0032 0.1019 -0.0030 -0.0109 -0.0084 0.0009 0.0314 -0.0155 18. (1.98631) BD ( 2) N 8 - O 10 ( 39.98%) 0.6323* N 8 s( 0.02%)p99.99( 99.70%)d12.52( 0.27%) 0.0000 0.0147 -0.0015 0.0010 0.2469 0.0009 -0.0372 0.0026 0.9665 -0.0251 -0.0050 0.0481 -0.0038 0.0109 -0.0164 ( 60.02%) 0.7747* O 10 s( 0.09%)p99.99( 99.67%)d 2.81( 0.25%) -0.0000 0.0296 -0.0023 0.0003 0.1293 -0.0019 -0.0445 0.0008 0.9888 -0.0148 0.0033 -0.0458 0.0102 -0.0061 0.0148 19. (1.98345) BD ( 1) C 11 - C 12 ( 50.54%) 0.7109* C 11 s( 38.51%)p 1.60( 61.45%)d 0.00( 0.04%) -0.0000 0.6204 -0.0164 0.0005 -0.7595 -0.0265 0.0231 -0.0244 -0.1890 0.0034 -0.0030 0.0091 -0.0018 0.0150 -0.0074 ( 49.46%) 0.7033* C 12 s( 38.31%)p 1.61( 61.65%)d 0.00( 0.04%) 0.0000 0.6186 -0.0193 0.0016 0.7443 0.0181 0.0872 -0.0168 0.2323 0.0193 0.0049 0.0076 0.0000 0.0151 -0.0085 20. (1.85312) BD ( 2) C 11 - C 12 ( 47.58%) 0.6898* C 11 s( 0.20%)p99.99( 99.73%)d 0.33( 0.07%) -0.0002 -0.0444 0.0062 0.0004 -0.2044 0.0096 0.6251 -0.0103 0.7513 -0.0085 -0.0160 -0.0157 -0.0018 0.0034 -0.0123 ( 52.42%) 0.7240* C 12 s( 0.04%)p99.99( 99.91%)d 1.70( 0.06%) -0.0001 -0.0175 0.0068 0.0007 -0.2803 0.0013 0.6580 -0.0127 0.6980 -0.0130 0.0134 0.0164 0.0047 -0.0112 0.0014 21. (1.96915) BD ( 1) C 11 - H 17 ( 63.30%) 0.7956* C 11 s( 29.01%)p 2.45( 70.94%)d 0.00( 0.05%) 0.0004 -0.5384 -0.0152 0.0011 -0.2812 0.0097 0.5536 -0.0057 -0.5689 0.0062 0.0079 -0.0099 0.0183 0.0060 -0.0031 ( 36.70%) 0.6058* H 17 s(100.00%) -1.0000 -0.0029 22. (1.98763) BD ( 1) C 12 - C 13 ( 52.13%) 0.7220* C 12 s( 32.08%)p 2.12( 67.88%)d 0.00( 0.05%) -0.0001 0.5664 -0.0014 0.0008 -0.3465 -0.0229 0.4770 -0.0046 -0.5749 -0.0071 -0.0073 0.0105 -0.0158 -0.0033 0.0052 ( 47.87%) 0.6919* C 13 s( 36.54%)p 1.74( 63.40%)d 0.00( 0.06%) 0.0002 0.6045 0.0034 0.0010 0.3209 -0.0032 -0.4344 -0.0080 0.5851 0.0026 -0.0108 0.0131 -0.0134 -0.0046 0.0082 23. (1.97604) BD ( 1) C 12 - H 16 ( 62.70%) 0.7918* C 12 s( 29.59%)p 2.38( 70.36%)d 0.00( 0.05%) 0.0004 -0.5438 -0.0128 0.0030 0.4954 -0.0055 0.5751 -0.0100 -0.3568 0.0059 -0.0159 0.0088 0.0127 0.0015 0.0052 ( 37.30%) 0.6107* H 16 s(100.00%) -1.0000 -0.0030 24. (1.99743) BD ( 1) C 13 - O 14 ( 34.31%) 0.5858* C 13 s( 31.33%)p 2.19( 68.55%)d 0.00( 0.12%) 0.0000 -0.5563 0.0619 0.0054 0.8073 0.0731 0.0407 -0.0082 0.1616 0.0240 -0.0024 -0.0103 -0.0049 -0.0280 0.0158 ( 65.69%) 0.8105* O 14 s( 41.28%)p 1.41( 58.34%)d 0.01( 0.38%) -0.0000 -0.6422 0.0192 0.0002 -0.7514 0.0122 -0.0204 0.0020 -0.1351 0.0002 -0.0018 -0.0202 -0.0038 -0.0507 0.0276 25. (1.97141) BD ( 2) C 13 - O 14 ( 34.80%) 0.5899* C 13 s( 0.01%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0077 0.0015 0.0004 -0.1602 0.0025 0.7517 -0.0247 0.6378 -0.0210 -0.0279 -0.0238 -0.0056 0.0088 -0.0051 ( 65.20%) 0.8075* O 14 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0067 -0.0001 -0.0002 -0.1415 0.0016 0.7513 -0.0089 0.6419 -0.0073 0.0419 0.0346 0.0097 -0.0092 0.0123 26. (1.98771) BD ( 1) C 13 - H 15 ( 59.14%) 0.7690* C 13 s( 32.18%)p 2.11( 67.75%)d 0.00( 0.08%) -0.0003 0.5664 0.0315 0.0016 0.4599 -0.0289 0.4923 -0.0075 -0.4719 -0.0031 0.0178 -0.0174 -0.0119 -0.0002 -0.0025 ( 40.86%) 0.6392* H 15 s(100.00%) 0.9999 0.0112 27. (1.99910) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 28. (1.99909) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 29. (1.99906) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0003 0.0000 0.0002 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 30. (1.99893) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0000 0.0000 -0.0000 0.0002 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 31. (1.99869) CR ( 1) C 5 s(100.00%) 1.0000 0.0004 -0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 32. (1.99903) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 0.0000 0.0001 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 33. (1.99955) CR ( 1) N 8 s(100.00%) 1.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 34. (1.99982) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 35. (1.99983) CR ( 1) O 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0002 -0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 36. (1.99905) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0004 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 37. (1.99901) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0003 -0.0000 -0.0001 0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 38. (1.99944) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 -0.0000 0.0002 0.0000 -0.0003 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 39. (1.99982) CR ( 1) O 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 40. (1.97942) LP ( 1) O 9 s( 74.52%)p 0.34( 25.47%)d 0.00( 0.01%) -0.0003 0.8632 0.0098 -0.0007 -0.2700 0.0033 -0.4253 0.0029 0.0297 0.0000 -0.0040 0.0004 0.0001 0.0031 0.0049 41. (1.88683) LP ( 2) O 9 s( 0.68%)p99.99( 99.22%)d 0.15( 0.10%) -0.0001 0.0820 0.0064 -0.0015 -0.7412 -0.0068 0.6477 0.0073 0.1523 0.0029 -0.0042 0.0040 0.0025 -0.0309 -0.0022 42. (1.44441) LP ( 3) O 9 s( 0.14%)p99.99( 99.64%)d 1.50( 0.22%) 0.0000 0.0376 -0.0041 0.0004 -0.1236 -0.0010 0.0858 -0.0009 -0.9868 -0.0019 -0.0027 -0.0274 -0.0365 -0.0067 0.0039 43. (1.98110) LP ( 1) O 10 s( 74.92%)p 0.33( 25.07%)d 0.00( 0.00%) -0.0003 0.8655 0.0100 -0.0008 0.4797 -0.0033 -0.1090 0.0006 -0.0935 0.0007 0.0025 0.0023 -0.0007 -0.0039 0.0045 44. (1.89462) LP ( 2) O 10 s( 0.09%)p99.99( 99.81%)d 1.05( 0.10%) -0.0001 0.0305 0.0039 -0.0019 0.1726 0.0020 0.9837 0.0092 0.0208 -0.0005 -0.0286 0.0001 0.0059 -0.0118 -0.0013 45. (1.98383) LP ( 1) O 14 s( 58.70%)p 0.70( 41.25%)d 0.00( 0.05%) -0.0004 0.7661 0.0105 0.0000 -0.6298 -0.0001 -0.0187 0.0002 -0.1248 -0.0001 -0.0014 -0.0074 0.0020 -0.0182 0.0092 46. (1.89180) LP ( 2) O 14 s( 0.01%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0058 0.0066 0.0009 -0.1205 -0.0004 -0.6571 -0.0079 0.7425 0.0094 -0.0300 0.0325 -0.0055 -0.0051 0.0120 47. (0.00475) RY*( 1) C 1 s( 0.41%)p99.99( 91.86%)d18.97( 7.74%) -0.0000 -0.0137 0.0608 0.0138 0.0215 0.6238 0.0237 0.6900 -0.0077 -0.2285 -0.2612 0.0201 0.0891 0.0147 0.0244 48. (0.00283) RY*( 2) C 1 s( 0.08%)p99.99( 98.73%)d14.19( 1.18%) -0.0000 -0.0002 0.0288 -0.0028 0.0279 -0.6876 -0.0286 0.6860 -0.0085 0.2056 -0.0072 0.0359 -0.0012 -0.1024 -0.0045 49. (0.00054) RY*( 3) C 1 s( 0.03%)p30.32( 1.04%)d99.99( 98.93%) -0.0000 0.0002 0.0182 -0.0032 -0.0028 0.0303 -0.0003 -0.0003 -0.0082 0.0969 -0.2130 0.5732 -0.6770 0.2319 -0.3212 50. (0.00045) RY*( 4) C 1 s( 0.14%)p99.99( 89.44%)d72.47( 10.42%) -0.0000 0.0000 0.0369 0.0089 -0.0021 -0.2985 -0.0010 -0.0299 -0.0053 -0.8968 0.0556 0.2217 0.1361 0.0930 -0.1574 51. (0.00026) RY*( 5) C 1 s( 97.44%)p 0.00( 0.26%)d 0.02( 2.30%) 0.0000 0.0025 0.9817 0.1027 -0.0128 0.0133 -0.0143 -0.0307 0.0049 0.0330 0.1410 -0.0288 -0.0382 0.0232 0.0185 52. (0.00011) RY*( 6) C 1 s( 0.60%)p 2.06( 1.24%)d99.99( 98.16%) 0.0000 0.0000 0.0236 0.0739 -0.0187 0.0772 0.0184 -0.0701 0.0061 -0.0278 -0.0072 0.3145 -0.0109 -0.9354 -0.0868 53. (0.00005) RY*( 7) C 1 s( 56.14%)p 0.01( 0.65%)d 0.77( 43.21%) 54. (0.00001) RY*( 8) C 1 s( 1.24%)p 6.78( 8.38%)d73.12( 90.39%) 55. (0.00001) RY*( 9) C 1 s( 10.43%)p 0.72( 7.48%)d 7.87( 82.08%) 56. (0.00001) RY*(10) C 1 s( 33.52%)p 0.03( 1.07%)d 1.95( 65.41%) 57. (0.00478) RY*( 1) C 2 s( 0.39%)p99.99( 92.08%)d19.33( 7.53%) 0.0000 -0.0132 0.0584 0.0178 -0.0095 -0.2733 0.0320 0.9160 0.0027 0.0774 0.1454 -0.0586 -0.0409 0.2170 0.0446 58. (0.00288) RY*( 2) C 2 s( 0.30%)p99.99( 98.42%)d 4.28( 1.28%) 0.0000 -0.0005 0.0544 0.0055 -0.0350 0.8878 -0.0124 0.2866 0.0136 -0.3350 0.0955 0.0290 -0.0249 -0.0467 -0.0069 59. (0.00063) RY*( 3) C 2 s( 0.82%)p 3.32( 2.72%)d99.99( 96.46%) -0.0000 0.0004 0.0896 0.0131 0.0043 -0.0740 -0.0012 -0.0152 0.0083 -0.1464 0.1148 0.7429 0.2778 0.2764 -0.4958 60. (0.00036) RY*( 4) C 2 s( 0.78%)p99.99( 86.45%)d16.40( 12.77%) -0.0000 0.0003 0.0878 -0.0086 -0.0001 -0.3232 -0.0016 -0.0273 -0.0049 -0.8714 0.0717 -0.2030 0.2428 -0.0859 0.1224 61. (0.00024) RY*( 5) C 2 s( 96.53%)p 0.01( 1.26%)d 0.02( 2.21%) -0.0000 0.0028 0.9786 0.0872 0.0072 -0.0069 -0.0186 -0.0379 -0.0014 0.1033 -0.0812 -0.0119 -0.0356 -0.1147 0.0305 62. (0.00011) RY*( 6) C 2 s( 0.15%)p 8.84( 1.30%)d99.99( 98.55%) -0.0000 0.0012 -0.0104 0.0369 0.0238 -0.0974 0.0085 -0.0410 -0.0085 0.0334 0.7921 0.1684 -0.2816 -0.5005 0.0039 63. (0.00005) RY*( 7) C 2 s( 52.87%)p 0.01( 0.46%)d 0.88( 46.67%) 64. (0.00001) RY*( 8) C 2 s( 22.67%)p 0.27( 6.20%)d 3.14( 71.13%) 65. (0.00000) RY*( 9) C 2 s( 0.41%)p24.54( 10.02%)d99.99( 89.57%) 66. (0.00001) RY*(10) C 2 s( 25.12%)p 0.05( 1.23%)d 2.93( 73.65%) 67. (0.00467) RY*( 1) C 3 s( 0.02%)p99.99( 92.95%)d99.99( 7.02%) 0.0000 -0.0105 0.0106 0.0038 -0.0293 -0.8889 0.0037 0.2039 0.0075 0.3111 0.1092 0.0887 -0.0450 -0.2200 0.0056 68. (0.00283) RY*( 2) C 3 s( 0.06%)p99.99( 98.48%)d24.41( 1.46%) -0.0000 -0.0129 0.0197 0.0065 -0.0043 0.2199 -0.0314 0.9668 0.0062 -0.0273 -0.0809 0.0348 0.0499 -0.0656 0.0005 69. (0.00067) RY*( 3) C 3 s( 9.72%)p 7.08( 68.79%)d 2.21( 21.48%) -0.0000 -0.0005 0.3106 0.0277 0.0063 0.2791 0.0020 -0.0464 -0.0025 0.7796 0.2279 0.2082 0.3002 0.0781 -0.1527 70. (0.00060) RY*( 4) C 3 s( 6.57%)p 3.52( 23.09%)d10.71( 70.35%) -0.0000 0.0017 0.2500 0.0561 0.0013 -0.1735 0.0018 -0.0083 -0.0097 -0.4479 0.1645 0.1023 0.8107 0.0273 -0.0895 71. (0.00039) RY*( 5) C 3 s( 79.36%)p 0.02( 1.39%)d 0.24( 19.25%) -0.0000 0.0042 0.8846 0.1050 0.0193 -0.0606 0.0041 -0.0185 -0.0007 -0.0975 -0.3208 -0.0703 -0.2585 0.0003 0.1333 72. (0.00011) RY*( 6) C 3 s( 2.71%)p 0.94( 2.56%)d34.89( 94.72%) -0.0000 0.0012 0.1527 0.0619 -0.0021 -0.0026 -0.0234 0.1033 0.0061 -0.1198 0.8202 -0.2509 -0.2343 0.3059 0.2512 73. (0.00004) RY*( 7) C 3 s( 56.00%)p 0.02( 0.96%)d 0.77( 43.04%) 74. (0.00005) RY*( 8) C 3 s( 2.10%)p 2.13( 4.47%)d44.42( 93.43%) 75. (0.00002) RY*( 9) C 3 s( 20.32%)p 0.29( 5.84%)d 3.63( 73.84%) 76. (0.00001) RY*(10) C 3 s( 23.17%)p 0.07( 1.59%)d 3.25( 75.24%) 77. (0.00563) RY*( 1) C 4 s( 1.02%)p93.48( 95.81%)d 3.09( 3.17%) -0.0000 -0.0055 0.0977 0.0258 -0.0138 -0.2958 -0.0060 -0.9073 0.0041 0.2169 -0.1726 0.0156 0.0375 -0.0040 0.0150 78. (0.00478) RY*( 2) C 4 s( 0.02%)p99.99( 96.21%)d99.99( 3.77%) -0.0000 -0.0002 0.0134 0.0048 0.0092 0.9269 0.0164 -0.2703 -0.0006 0.1720 0.0314 -0.0142 -0.1292 -0.1382 0.0265 79. (0.00174) RY*( 3) C 4 s( 4.31%)p21.07( 90.74%)d 1.15( 4.96%) 0.0000 -0.0024 0.2074 0.0074 0.0037 -0.0948 -0.0088 0.2929 -0.0094 0.9013 -0.1529 0.0607 -0.1467 0.0306 0.0067 80. (0.00073) RY*( 4) C 4 s( 16.97%)p 0.14( 2.40%)d 4.75( 80.62%) 0.0000 0.0013 0.4118 0.0138 0.0018 0.0103 -0.0025 -0.0065 -0.0133 -0.1538 0.0519 0.7465 -0.1623 -0.0714 -0.4635 81. (0.00061) RY*( 5) C 4 s( 38.15%)p 0.01( 0.25%)d 1.61( 61.60%) -0.0000 0.0016 0.6168 0.0318 0.0099 0.0160 -0.0018 0.0461 0.0020 0.0061 0.2250 -0.1873 0.6055 -0.3870 0.1177 82. (0.00038) RY*( 6) C 4 s( 38.74%)p 0.12( 4.51%)d 1.47( 56.75%) -0.0000 0.0013 0.6130 -0.1075 -0.0038 0.0631 0.0136 -0.0060 0.0076 -0.2021 -0.1002 -0.3045 -0.3289 0.5820 0.1337 83. (0.00015) RY*( 7) C 4 s( 3.47%)p 1.41( 4.91%)d26.37( 91.62%) -0.0000 0.0016 0.1355 -0.1279 0.0114 -0.1254 -0.0104 0.0553 0.0094 -0.1731 -0.3251 -0.1164 -0.5269 -0.6810 0.2358 84. (0.00011) RY*( 8) C 4 s( 1.38%)p 3.31( 4.56%)d68.19( 94.06%) -0.0000 -0.0031 0.0026 0.1174 0.0118 -0.1535 0.0069 -0.1038 -0.0026 0.1051 0.8630 -0.1172 -0.4166 -0.0855 0.0360 85. (0.00006) RY*( 9) C 4 s( 75.11%)p 0.01( 0.67%)d 0.32( 24.22%) 86. (0.00002) RY*(10) C 4 s( 20.86%)p 0.00( 0.05%)d 3.79( 79.09%) 87. (0.00797) RY*( 1) C 5 s( 0.09%)p99.99( 99.29%)d 6.86( 0.62%) -0.0000 -0.0061 0.0239 0.0170 -0.0032 0.8877 -0.0035 0.4019 0.0000 -0.2083 -0.0696 -0.0073 0.0219 0.0278 -0.0024 88. (0.00600) RY*( 2) C 5 s( 1.39%)p65.98( 91.72%)d 4.95( 6.89%) -0.0000 -0.0148 0.1156 -0.0181 0.0034 0.3789 -0.0185 -0.8757 0.0004 -0.0808 0.1331 -0.0486 -0.0363 0.2138 0.0418 89. (0.00113) RY*( 3) C 5 s( 17.61%)p 3.61( 63.58%)d 1.07( 18.82%) 0.0000 0.0041 0.4196 0.0059 -0.0004 0.1559 -0.0011 0.0448 -0.0052 0.7807 -0.0766 -0.1943 -0.3351 -0.1059 0.1451 90. (0.00105) RY*( 4) C 5 s( 79.76%)p 0.16( 12.69%)d 0.09( 7.55%) 0.0000 0.0076 0.8930 0.0144 0.0042 -0.1393 -0.0035 0.0944 0.0019 -0.3139 0.0762 0.1869 0.1499 0.0708 -0.0852 91. (0.00076) RY*( 5) C 5 s( 0.87%)p14.11( 12.23%)d99.99( 86.90%) 0.0000 -0.0002 0.0931 -0.0027 -0.0019 -0.0856 0.0013 -0.0021 -0.0081 -0.3390 -0.0839 -0.7514 0.0295 -0.2441 0.4867 92. (0.00028) RY*( 6) C 5 s( 0.47%)p 6.04( 2.82%)d99.99( 96.71%) -0.0000 -0.0003 -0.0230 0.0643 -0.0132 0.0356 -0.0075 0.0179 0.0053 -0.1623 0.6900 0.1261 -0.4636 -0.5098 -0.0159 93. (0.00026) RY*( 7) C 5 s( 0.07%)p99.99( 10.69%)d99.99( 89.24%) 0.0000 -0.0011 -0.0045 0.0258 -0.0070 0.1034 0.0029 -0.0242 -0.0037 0.3092 0.4010 -0.0624 0.8019 -0.2908 0.0126 94. (0.00021) RY*( 8) C 5 s( 0.33%)p20.60( 6.89%)d99.99( 92.77%) 0.0000 -0.0111 0.0508 -0.0253 -0.0105 0.0698 0.0311 -0.2402 0.0040 -0.0724 -0.5512 0.1534 0.0420 -0.7239 -0.2731 95. (0.00006) RY*( 9) C 5 s( 80.98%)p 0.00( 0.17%)d 0.23( 18.84%) 96. (0.00002) RY*(10) C 5 s( 18.50%)p 0.00( 0.05%)d 4.40( 81.45%) 97. (0.00503) RY*( 1) C 6 s( 0.07%)p99.99( 97.22%)d41.43( 2.71%) 0.0000 -0.0054 -0.0037 0.0247 0.0277 0.6594 0.0053 -0.7025 -0.0100 -0.2074 0.0768 0.0487 -0.0225 -0.1351 0.0105 98. (0.00367) RY*( 2) C 6 s( 0.27%)p99.99( 96.12%)d13.26( 3.61%) -0.0000 -0.0132 0.0500 0.0065 0.0073 0.6406 -0.0314 0.7065 -0.0010 -0.2250 0.1502 0.0401 -0.0596 -0.0900 0.0163 99. (0.00078) RY*( 3) C 6 s( 0.27%)p99.99( 48.08%)d99.99( 51.65%) 0.0000 -0.0000 0.0487 0.0181 0.0018 0.2139 0.0015 0.0035 0.0080 0.6595 -0.2058 -0.2130 -0.6325 -0.0615 0.1579 100. (0.00050) RY*( 4) C 6 s( 2.00%)p22.76( 45.58%)d26.18( 52.42%) 0.0000 0.0008 0.1402 0.0193 0.0005 -0.2165 0.0014 -0.0235 0.0085 -0.6390 -0.2254 0.0655 -0.6827 0.0550 -0.0019 101. (0.00042) RY*( 5) C 6 s( 93.08%)p 0.01( 0.63%)d 0.07( 6.30%) 0.0000 0.0037 0.9596 0.0997 -0.0176 0.0065 0.0119 -0.0439 0.0041 0.0620 0.1193 -0.0636 0.1103 0.1801 0.0076 102. (0.00009) RY*( 6) C 6 s( 2.22%)p 0.71( 1.56%)d43.43( 96.22%) 103. (0.00004) RY*( 7) C 6 s( 67.51%)p 0.00( 0.14%)d 0.48( 32.35%) 104. (0.00005) RY*( 8) C 6 s( 2.56%)p 1.84( 4.72%)d36.25( 92.72%) 105. (0.00001) RY*( 9) C 6 s( 5.19%)p 1.00( 5.18%)d17.28( 89.64%) 106. (0.00001) RY*(10) C 6 s( 26.88%)p 0.03( 0.92%)d 2.69( 72.20%) 107. (0.00142) RY*( 1) H 7 s(100.00%) -0.0032 1.0000 108. (0.01604) RY*( 1) N 8 s( 0.02%)p99.99( 97.07%)d99.99( 2.91%) 0.0000 0.0006 0.0143 -0.0026 0.0496 -0.9126 0.0174 -0.3190 -0.0046 0.1824 0.1371 0.0157 -0.0122 -0.0996 -0.0016 109. (0.00960) RY*( 2) N 8 s( 8.87%)p 6.47( 57.45%)d 3.80( 33.68%) -0.0000 0.0553 0.2772 0.0940 0.0119 -0.2364 -0.0380 0.7146 -0.0068 0.0801 -0.3604 0.1055 0.1011 -0.4303 -0.0203 110. (0.00861) RY*( 3) N 8 s( 0.16%)p 2.40( 0.37%)d99.99( 99.47%) -0.0000 -0.0013 0.0375 -0.0125 0.0133 0.0012 -0.0012 0.0331 0.0471 0.0159 -0.0147 -0.8920 -0.2861 -0.2081 0.2714 111. (0.00332) RY*( 4) N 8 s( 18.72%)p 0.99( 18.54%)d 3.35( 62.74%) -0.0000 0.0222 0.3791 0.2074 -0.0007 -0.1309 -0.0038 0.4066 -0.0002 0.0543 0.4354 -0.1241 -0.0921 0.6373 -0.0877 112. (0.00290) RY*( 5) N 8 s( 0.06%)p54.95( 3.39%)d99.99( 96.55%) 0.0000 0.0019 0.0189 0.0160 0.0244 0.1375 0.0089 0.0905 -0.0065 -0.0782 0.7786 0.1474 -0.1219 -0.5663 -0.0451 113. (0.00132) RY*( 6) N 8 s( 0.02%)p99.99( 19.58%)d99.99( 80.40%) 0.0000 0.0004 -0.0083 0.0113 -0.0040 -0.1088 0.0028 0.0210 -0.0276 -0.4275 -0.1850 0.2133 -0.8387 0.0292 -0.1411 114. (0.00028) RY*( 7) N 8 s( 81.16%)p 0.02( 2.02%)d 0.21( 16.82%) 0.0000 -0.0161 -0.2358 0.8693 -0.0066 0.0051 0.0193 -0.0959 0.0013 -0.1029 -0.0587 -0.1436 0.0963 -0.0938 -0.3550 115. (0.00018) RY*( 8) N 8 s( 73.27%)p 0.31( 22.62%)d 0.06( 4.11%) 0.0000 -0.0259 0.8475 0.1171 0.0151 0.1495 -0.0457 -0.4414 -0.0060 -0.0820 -0.1131 0.0173 0.0408 -0.1456 -0.0716 116. (0.00008) RY*( 9) N 8 s( 1.45%)p54.54( 79.10%)d13.41( 19.45%) 117. (0.00001) RY*(10) N 8 s( 16.38%)p 0.02( 0.25%)d 5.09( 83.36%) 118. (0.00254) RY*( 1) O 9 s( 2.17%)p43.57( 94.42%)d 1.57( 3.41%) -0.0000 0.0064 0.1330 -0.0628 0.0078 0.7955 0.0127 -0.5441 0.0003 -0.1231 -0.0332 0.0118 0.0103 -0.1810 -0.0046 119. (0.00194) RY*( 2) O 9 s( 0.66%)p99.99( 95.79%)d 5.34( 3.55%) -0.0000 0.0004 0.0812 0.0071 0.0052 0.1350 0.0008 0.0022 0.0054 0.9693 0.0098 -0.1438 -0.1073 -0.0336 0.0454 120. (0.00149) RY*( 3) O 9 s( 78.35%)p 0.19( 15.01%)d 0.08( 6.64%) -0.0000 0.0075 0.8756 0.1295 0.0259 0.1009 0.0192 0.3616 -0.0055 -0.0902 0.2493 0.0462 -0.0374 -0.0257 0.0043 121. (0.00020) RY*( 4) O 9 s( 18.17%)p 3.52( 64.02%)d 0.98( 17.81%) 0.0000 -0.0031 0.3196 -0.2820 0.0046 -0.5408 -0.0130 -0.5841 -0.0076 0.0794 0.0386 0.2555 0.0070 -0.3333 -0.0132 122. (0.00004) RY*( 5) O 9 s( 47.48%)p 0.26( 12.32%)d 0.85( 40.20%) 123. (0.00003) RY*( 6) O 9 s( 15.45%)p 0.03( 0.43%)d 5.45( 84.13%) 124. (0.00001) RY*( 7) O 9 s( 3.79%)p 2.88( 10.93%)d22.50( 85.28%) 125. (0.00001) RY*( 8) O 9 s( 27.48%)p 0.05( 1.30%)d 2.59( 71.22%) 126. (0.00000) RY*( 9) O 9 s( 4.28%)p 1.35( 5.78%)d21.03( 89.95%) 127. (0.00001) RY*(10) O 9 s( 2.05%)p 0.29( 0.59%)d47.51( 97.36%) 128. (0.00246) RY*( 1) O 10 s( 5.44%)p16.64( 90.54%)d 0.74( 4.02%) -0.0000 0.0066 0.2256 -0.0589 -0.0165 -0.3401 0.0041 -0.8659 -0.0022 -0.1992 -0.1826 -0.0387 0.0325 -0.0653 0.0039 129. (0.00234) RY*( 2) O 10 s( 0.27%)p99.99( 96.10%)d13.50( 3.63%) 0.0000 0.0015 0.0515 -0.0055 0.0006 0.1005 0.0003 -0.2414 0.0233 0.9445 -0.0486 0.1702 0.0274 0.0243 -0.0601 130. (0.00141) RY*( 3) O 10 s( 72.30%)p 0.28( 20.49%)d 0.10( 7.21%) 0.0000 0.0068 0.8375 0.1467 -0.0288 -0.3209 0.0014 0.3102 0.0049 0.0696 -0.0420 -0.0449 0.0005 0.2598 0.0294 131. (0.00011) RY*( 4) O 10 s( 16.65%)p 3.90( 64.89%)d 1.11( 18.46%) 0.0000 -0.0052 0.3263 -0.2450 0.0068 0.7835 -0.0122 -0.1060 -0.0005 -0.1532 -0.3488 0.0419 0.1208 0.1569 0.1485 132. (0.00004) RY*( 5) O 10 s( 67.41%)p 0.10( 6.97%)d 0.38( 25.62%) 133. (0.00004) RY*( 6) O 10 s( 0.19%)p 2.92( 0.54%)d99.99( 99.27%) 134. (0.00000) RY*( 7) O 10 s( 4.91%)p 0.68( 3.34%)d18.67( 91.75%) 135. (0.00001) RY*( 8) O 10 s( 5.59%)p 2.44( 13.64%)d14.45( 80.77%) 136. (0.00001) RY*( 9) O 10 s( 17.90%)p 0.19( 3.47%)d 4.39( 78.63%) 137. (0.00000) RY*(10) O 10 s( 9.23%)p 0.07( 0.63%)d 9.77( 90.14%) 138. (0.00436) RY*( 1) C 11 s( 0.14%)p99.99( 93.16%)d49.09( 6.70%) -0.0000 0.0089 0.0357 -0.0032 -0.0128 -0.2076 0.0194 0.8371 -0.0092 -0.4326 -0.1532 0.1402 -0.0710 -0.1221 0.0629 139. (0.00401) RY*( 2) C 11 s( 0.10%)p99.99( 97.49%)d23.60( 2.40%) 0.0000 0.0139 0.0229 -0.0174 -0.0138 0.8257 -0.0119 -0.0827 -0.0120 -0.5347 -0.0708 -0.0095 -0.0704 0.0908 0.0757 140. (0.00115) RY*( 3) C 11 s( 0.60%)p99.99( 87.45%)d19.94( 11.95%) 0.0000 0.0119 0.0570 -0.0510 -0.0248 0.5019 -0.0062 0.4871 0.0115 0.6201 0.2345 0.0983 0.1860 -0.0495 -0.1334 141. (0.00057) RY*( 4) C 11 s( 65.18%)p 0.04( 2.45%)d 0.50( 32.37%) -0.0000 0.0036 0.8072 0.0163 -0.0134 0.0215 -0.0009 0.0322 -0.0228 0.1493 -0.3270 -0.4026 -0.2304 -0.0025 0.0402 142. (0.00026) RY*( 5) C 11 s( 33.57%)p 0.14( 4.82%)d 1.84( 61.62%) -0.0000 -0.0045 0.5530 0.1729 -0.0063 -0.0803 0.0136 -0.1290 0.0047 -0.1576 0.4921 0.5814 0.1310 0.0139 0.1363 143. (0.00023) RY*( 6) C 11 s( 1.34%)p 0.31( 0.41%)d73.07( 98.24%) 0.0000 0.0074 0.1093 0.0379 0.0199 -0.0384 -0.0026 -0.0049 -0.0045 -0.0471 -0.4633 0.1602 0.6747 0.4581 -0.2777 144. (0.00004) RY*( 7) C 11 s( 78.75%)p 0.04( 2.80%)d 0.23( 18.45%) 145. (0.00003) RY*( 8) C 11 s( 1.94%)p 3.70( 7.19%)d46.82( 90.87%) 146. (0.00003) RY*( 9) C 11 s( 2.19%)p 1.11( 2.43%)d43.57( 95.38%) 147. (0.00001) RY*(10) C 11 s( 16.22%)p 0.12( 1.97%)d 5.04( 81.81%) 148. (0.00544) RY*( 1) C 12 s( 1.70%)p55.59( 94.46%)d 2.26( 3.84%) 0.0000 -0.0021 0.1279 0.0249 0.0081 -0.8508 -0.0193 -0.4419 0.0167 0.1576 -0.1452 0.1275 -0.0071 0.0214 0.0242 149. (0.00384) RY*( 2) C 12 s( 1.41%)p68.70( 96.55%)d 1.45( 2.04%) -0.0000 0.0085 0.1182 0.0013 0.0323 -0.4448 0.0044 0.6154 0.0084 -0.6227 0.1007 -0.0652 0.0329 0.0357 -0.0605 150. (0.00092) RY*( 3) C 12 s( 87.44%)p 0.04( 3.39%)d 0.10( 9.16%) 0.0000 0.0041 0.9333 0.0579 0.0234 0.1552 0.0056 -0.0910 -0.0089 -0.0297 0.0831 -0.0947 -0.1610 -0.1907 0.1160 151. (0.00052) RY*( 4) C 12 s( 1.28%)p52.77( 67.58%)d24.32( 31.14%) -0.0000 0.0021 0.1081 0.0335 -0.0048 -0.1270 0.0182 0.5216 0.0134 0.6221 -0.3349 -0.2304 -0.1113 -0.0673 -0.3596 152. (0.00014) RY*( 5) C 12 s( 2.81%)p 9.45( 26.58%)d25.10( 70.60%) 0.0000 0.0023 0.0679 0.1534 -0.0017 -0.0625 -0.0062 0.3502 -0.0047 0.3731 0.3457 0.5618 0.2768 0.0085 0.4407 153. (0.00008) RY*( 6) C 12 s( 20.13%)p 0.11( 2.26%)d 3.86( 77.62%) 154. (0.00004) RY*( 7) C 12 s( 64.58%)p 0.03( 1.92%)d 0.52( 33.50%) 155. (0.00002) RY*( 8) C 12 s( 8.38%)p 0.37( 3.12%)d10.57( 88.50%) 156. (0.00002) RY*( 9) C 12 s( 12.20%)p 0.25( 3.08%)d 6.94( 84.72%) 157. (0.00000) RY*(10) C 12 s( 0.07%)p17.38( 1.26%)d99.99( 98.67%) 158. (0.01228) RY*( 1) C 13 s( 14.81%)p 5.67( 83.94%)d 0.08( 1.25%) 0.0000 0.0607 0.3746 -0.0641 -0.0664 0.8896 0.0066 0.0150 -0.0216 0.2071 -0.0504 0.0886 0.0113 0.0445 0.0000 159. (0.00374) RY*( 2) C 13 s( 20.32%)p 0.52( 10.59%)d 3.40( 69.09%) -0.0000 -0.0012 0.4507 -0.0039 -0.0231 -0.0571 -0.0246 0.2176 0.0242 -0.2315 0.5662 -0.5698 0.0407 0.0938 -0.1876 160. (0.00189) RY*( 3) C 13 s( 19.21%)p 3.83( 73.63%)d 0.37( 7.16%) 0.0000 -0.0037 0.4380 0.0148 -0.0430 -0.2747 -0.0133 -0.6200 0.0002 0.5239 0.0620 -0.0883 -0.1070 -0.1876 0.1153 161. (0.00106) RY*( 4) C 13 s( 0.33%)p12.29( 4.10%)d99.99( 95.56%) 0.0000 -0.0006 0.0443 0.0371 -0.0066 -0.0560 0.0295 0.1757 0.0236 0.0745 0.5986 0.5037 0.1727 0.0217 0.5597 162. (0.00039) RY*( 5) C 13 s( 37.24%)p 0.88( 32.88%)d 0.80( 29.89%) 0.0000 -0.0083 0.6056 -0.0744 -0.0217 -0.1793 -0.0117 0.0736 -0.0102 -0.5390 -0.3571 0.3034 -0.1957 -0.1210 0.1625 163. (0.00009) RY*( 6) C 13 s( 4.83%)p16.27( 78.61%)d 3.43( 16.56%) 164. (0.00007) RY*( 7) C 13 s( 51.01%)p 0.02( 1.02%)d 0.94( 47.97%) 165. (0.00001) RY*( 8) C 13 s( 43.38%)p 0.10( 4.36%)d 1.20( 52.26%) 166. (0.00002) RY*( 9) C 13 s( 6.61%)p 1.32( 8.75%)d12.81( 84.64%) 167. (0.00001) RY*(10) C 13 s( 2.21%)p 1.16( 2.57%)d43.02( 95.22%) 168. (0.00327) RY*( 1) O 14 s( 0.79%)p99.99( 99.10%)d 0.14( 0.11%) -0.0000 -0.0008 0.0863 -0.0217 0.0027 -0.1309 0.0090 -0.6570 -0.0102 0.7362 -0.0175 0.0079 -0.0048 -0.0217 0.0161 169. (0.00046) RY*( 2) O 14 s( 10.09%)p 8.63( 87.07%)d 0.28( 2.84%) 0.0000 0.0050 0.3175 0.0034 0.0121 0.0816 0.0111 0.7055 0.0104 0.6049 -0.0224 -0.0472 -0.0272 -0.1303 -0.0891 170. (0.00034) RY*( 3) O 14 s( 30.24%)p 1.66( 50.25%)d 0.65( 19.52%) 0.0000 0.0173 0.5409 -0.0973 0.0441 0.6516 0.0006 -0.2221 0.0018 -0.1631 -0.0062 -0.1355 -0.0770 -0.3326 0.2454 171. (0.00006) RY*( 4) O 14 s( 49.69%)p 0.03( 1.66%)d 0.98( 48.65%) 172. (0.00002) RY*( 5) O 14 s( 26.97%)p 1.93( 52.08%)d 0.78( 20.94%) 173. (0.00000) RY*( 6) O 14 s( 6.36%)p 1.09( 6.90%)d13.65( 86.74%) 174. (0.00001) RY*( 7) O 14 s( 2.88%)p 0.39( 1.13%)d33.37( 95.99%) 175. (0.00000) RY*( 8) O 14 s( 2.05%)p 0.02( 0.05%)d47.66( 97.90%) 176. (0.00001) RY*( 9) O 14 s( 70.87%)p 0.01( 0.40%)d 0.41( 28.73%) 177. (0.00000) RY*(10) O 14 s( 0.08%)p29.58( 2.32%)d99.99( 97.61%) 178. (0.00293) RY*( 1) H 15 s(100.00%) -0.0112 0.9999 179. (0.00150) RY*( 1) H 16 s(100.00%) -0.0030 1.0000 180. (0.00135) RY*( 1) H 17 s(100.00%) -0.0029 1.0000 181. (0.00097) RY*( 1) H 18 s(100.00%) -0.0018 1.0000 182. (0.00076) RY*( 1) H 19 s(100.00%) -0.0014 1.0000 183. (0.00072) RY*( 1) H 20 s(100.00%) -0.0015 1.0000 184. (0.01577) BD*( 1) C 1 - C 2 ( 50.05%) 0.7075* C 1 s( 34.97%)p 1.86( 64.99%)d 0.00( 0.04%) -0.0000 0.5913 -0.0078 0.0005 -0.7408 -0.0077 0.2093 0.0366 0.2364 0.0014 -0.0050 -0.0104 0.0015 0.0142 -0.0083 ( 49.95%) -0.7067* C 2 s( 35.02%)p 1.85( 64.94%)d 0.00( 0.04%) -0.0000 0.5917 -0.0078 0.0006 0.7470 0.0214 -0.1663 0.0288 -0.2499 -0.0078 -0.0091 -0.0098 0.0029 0.0121 -0.0084 185. (0.01544) BD*( 1) C 1 - C 6 ( 50.49%) 0.7106* C 1 s( 34.76%)p 1.88( 65.19%)d 0.00( 0.04%) 0.0000 0.5895 -0.0082 0.0008 0.2365 0.0347 -0.7695 -0.0061 -0.0500 -0.0113 -0.0066 -0.0012 0.0009 -0.0159 -0.0114 ( 49.51%) -0.7036* C 6 s( 35.70%)p 1.80( 64.26%)d 0.00( 0.04%) -0.0001 0.5974 -0.0112 -0.0002 -0.2008 0.0275 0.7738 0.0220 0.0467 -0.0099 -0.0112 -0.0020 0.0028 -0.0112 -0.0104 186. (0.29493) BD*( 2) C 1 - C 6 ( 48.54%) 0.6967* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0014 -0.0001 -0.0001 -0.3111 0.0039 -0.0328 0.0002 -0.9495 0.0106 0.0066 0.0051 0.0193 0.0013 -0.0045 ( 51.46%) -0.7173* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0029 0.0002 0.0002 -0.3153 0.0015 -0.0269 0.0006 -0.9483 0.0046 -0.0040 0.0140 -0.0137 0.0058 -0.0081 187. (0.01200) BD*( 1) C 1 - H 20 ( 37.36%) 0.6112* C 1 s( 30.23%)p 2.31( 69.72%)d 0.00( 0.05%) 0.0003 -0.5497 -0.0125 0.0011 -0.5446 0.0104 -0.6009 0.0112 0.1984 -0.0037 -0.0178 0.0065 0.0065 0.0016 0.0099 ( 62.64%) -0.7915* H 20 s(100.00%) -1.0000 -0.0015 188. (0.01508) BD*( 1) C 2 - C 3 ( 50.27%) 0.7090* C 2 s( 35.08%)p 1.85( 64.88%)d 0.00( 0.04%) -0.0000 0.5922 -0.0086 0.0006 -0.5310 -0.0324 -0.5726 0.0109 0.1941 0.0110 0.0155 -0.0052 -0.0059 -0.0045 -0.0098 ( 49.73%) -0.7052* C 3 s( 35.64%)p 1.80( 64.32%)d 0.00( 0.04%) -0.0001 0.5969 -0.0120 0.0004 0.5124 -0.0126 0.5844 0.0356 -0.1943 0.0032 0.0155 -0.0067 -0.0059 0.0006 -0.0088 189. (0.30425) BD*( 2) C 2 - C 3 ( 51.31%) 0.7163* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0010 -0.0013 -0.0004 0.3221 -0.0043 0.0210 -0.0006 0.9462 -0.0088 -0.0069 -0.0032 -0.0200 -0.0010 0.0035 ( 48.69%) -0.6977* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0043 -0.0032 -0.0002 0.3370 -0.0057 0.0131 -0.0031 0.9411 -0.0053 0.0013 0.0152 0.0039 0.0059 -0.0110 190. (0.01167) BD*( 1) C 2 - H 19 ( 37.39%) 0.6115* C 2 s( 29.86%)p 2.35( 70.08%)d 0.00( 0.05%) 0.0003 -0.5463 -0.0128 0.0010 0.2330 -0.0054 -0.8015 0.0157 -0.0622 0.0017 0.0105 0.0014 -0.0027 0.0160 0.0118 ( 62.61%) -0.7912* H 19 s(100.00%) -1.0000 -0.0014 191. (0.02234) BD*( 1) C 3 - C 4 ( 51.59%) 0.7182* C 3 s( 34.50%)p 1.90( 65.46%)d 0.00( 0.04%) 0.0001 0.5873 -0.0049 0.0024 0.1884 -0.0155 -0.7843 -0.0144 -0.0593 0.0084 -0.0096 -0.0019 0.0034 -0.0139 -0.0112 ( 48.41%) -0.6958* C 4 s( 33.89%)p 1.95( 66.08%)d 0.00( 0.03%) -0.0003 0.5821 -0.0017 -0.0000 -0.2114 -0.0142 0.7838 0.0021 0.0375 0.0085 -0.0055 -0.0014 0.0003 -0.0143 -0.0099 192. (0.01194) BD*( 1) C 3 - H 18 ( 37.18%) 0.6098* C 3 s( 29.82%)p 2.35( 70.13%)d 0.00( 0.05%) -0.0004 0.5459 0.0129 -0.0022 -0.7661 0.0164 0.2039 0.0053 0.2692 -0.0023 -0.0081 -0.0125 0.0032 0.0146 -0.0081 ( 62.82%) -0.7926* H 18 s(100.00%) 1.0000 0.0018 193. (0.03091) BD*( 1) C 4 - C 5 ( 49.89%) 0.7063* C 4 s( 33.42%)p 1.99( 66.54%)d 0.00( 0.04%) 0.0001 -0.5781 0.0044 -0.0013 -0.7516 0.0043 0.2155 0.0128 0.2319 0.0021 0.0078 0.0092 -0.0023 -0.0135 0.0094 ( 50.11%) -0.7079* C 5 s( 38.02%)p 1.63( 61.94%)d 0.00( 0.03%) 0.0002 -0.6166 0.0002 -0.0020 0.7392 -0.0054 -0.1103 0.0099 -0.2463 0.0014 0.0029 0.0094 -0.0005 -0.0140 0.0070 194. (0.42093) BD*( 2) C 4 - C 5 ( 53.92%) 0.7343* C 4 s( 0.01%)p99.99( 99.95%)d 3.17( 0.04%) -0.0001 -0.0105 -0.0022 -0.0004 0.3140 -0.0024 0.0470 0.0017 0.9480 0.0085 0.0018 0.0153 0.0037 0.0064 -0.0085 ( 46.08%) -0.6789* C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0001 0.0003 0.0000 0.0001 0.3182 0.0015 0.0148 0.0015 0.9478 0.0039 0.0008 -0.0085 0.0030 -0.0036 0.0050 195. (0.02623) BD*( 1) C 4 - C 11 ( 47.98%) 0.6927* C 4 s( 32.64%)p 2.06( 67.32%)d 0.00( 0.03%) 0.0001 -0.5713 -0.0035 0.0011 0.5395 -0.0147 0.5798 -0.0025 -0.2138 -0.0022 -0.0138 0.0070 0.0060 0.0016 0.0081 ( 52.02%) -0.7212* C 11 s( 32.24%)p 2.10( 67.71%)d 0.00( 0.05%) -0.0001 -0.5678 0.0012 -0.0010 -0.5483 -0.0111 -0.5488 0.0016 0.2739 -0.0099 -0.0173 0.0062 0.0100 0.0003 0.0071 196. (0.01999) BD*( 1) C 5 - C 6 ( 48.77%) 0.6984* C 5 s( 37.75%)p 1.65( 62.22%)d 0.00( 0.03%) 0.0003 -0.6144 0.0033 -0.0008 -0.5325 -0.0137 -0.5506 0.0115 0.1875 0.0043 -0.0146 0.0057 0.0050 -0.0011 0.0076 ( 51.23%) -0.7158* C 6 s( 33.62%)p 1.97( 66.33%)d 0.00( 0.05%) -0.0000 -0.5798 0.0080 -0.0023 0.5220 -0.0088 0.5944 0.0216 -0.1922 0.0024 -0.0167 0.0071 0.0062 0.0007 0.0104 197. (0.10331) BD*( 1) C 5 - N 8 ( 62.24%) 0.7889* C 5 s( 24.16%)p 3.13( 75.70%)d 0.01( 0.14%) -0.0002 0.4914 -0.0070 -0.0040 0.2614 0.0006 -0.8265 -0.0007 -0.0751 -0.0007 -0.0189 -0.0021 0.0058 -0.0265 -0.0170 ( 37.76%) -0.6145* N 8 s( 36.27%)p 1.76( 63.69%)d 0.00( 0.03%) 0.0001 0.6007 0.0433 -0.0037 -0.2532 0.0103 0.7515 -0.0283 0.0845 -0.0031 -0.0109 0.0005 0.0032 -0.0135 -0.0045 198. (0.01420) BD*( 1) C 6 - H 7 ( 36.06%) 0.6005* C 6 s( 30.65%)p 2.26( 69.31%)d 0.00( 0.05%) 0.0003 -0.5534 -0.0138 0.0017 -0.7657 0.0130 0.2133 -0.0097 0.2468 -0.0045 0.0100 0.0105 -0.0033 -0.0129 0.0087 ( 63.94%) -0.7996* H 7 s(100.00%) -1.0000 -0.0032 199. (0.06012) BD*( 1) N 8 - O 9 ( 51.49%) 0.7176* N 8 s( 31.71%)p 2.15( 68.18%)d 0.00( 0.11%) -0.0000 0.5624 -0.0278 0.0038 -0.5163 -0.0188 -0.6344 -0.0499 0.0993 -0.0013 0.0289 -0.0064 -0.0067 -0.0042 -0.0115 ( 48.51%) -0.6965* O 9 s( 24.78%)p 3.03( 75.08%)d 0.01( 0.14%) 0.0000 0.4963 -0.0384 0.0016 0.6001 -0.0198 0.6246 -0.0112 -0.0018 0.0022 0.0336 -0.0006 -0.0011 -0.0025 -0.0165 200. (0.05780) BD*( 1) N 8 - O 10 ( 51.38%) 0.7168* N 8 s( 31.88%)p 2.13( 68.02%)d 0.00( 0.10%) -0.0000 0.5639 -0.0284 0.0042 0.7776 0.0445 -0.1645 -0.0288 -0.2136 -0.0067 -0.0090 -0.0124 0.0018 0.0264 -0.0102 ( 48.62%) -0.6972* O 10 s( 25.02%)p 2.99( 74.84%)d 0.01( 0.14%) 0.0000 0.4987 -0.0375 0.0017 -0.8487 0.0209 0.1314 0.0032 0.1019 -0.0030 -0.0109 -0.0084 0.0009 0.0314 -0.0155 201. (0.62552) BD*( 2) N 8 - O 10 ( 60.02%) 0.7747* N 8 s( 0.02%)p99.99( 99.70%)d12.52( 0.27%) 0.0000 0.0147 -0.0015 0.0010 0.2469 0.0009 -0.0372 0.0026 0.9665 -0.0251 -0.0050 0.0481 -0.0038 0.0109 -0.0164 ( 39.98%) -0.6323* O 10 s( 0.09%)p99.99( 99.67%)d 2.81( 0.25%) -0.0000 0.0296 -0.0023 0.0003 0.1293 -0.0019 -0.0445 0.0008 0.9888 -0.0148 0.0033 -0.0458 0.0102 -0.0061 0.0148 202. (0.01408) BD*( 1) C 11 - C 12 ( 49.46%) 0.7033* C 11 s( 38.51%)p 1.60( 61.45%)d 0.00( 0.04%) 0.0000 -0.6204 0.0164 -0.0005 0.7595 0.0265 -0.0231 0.0244 0.1890 -0.0034 0.0030 -0.0091 0.0018 -0.0150 0.0074 ( 50.54%) -0.7109* C 12 s( 38.31%)p 1.61( 61.65%)d 0.00( 0.04%) -0.0000 -0.6186 0.0193 -0.0016 -0.7443 -0.0181 -0.0872 0.0168 -0.2323 -0.0193 -0.0049 -0.0076 -0.0000 -0.0151 0.0085 203. (0.08361) BD*( 2) C 11 - C 12 ( 52.42%) 0.7240* C 11 s( 0.20%)p99.99( 99.73%)d 0.33( 0.07%) -0.0002 -0.0444 0.0062 0.0004 -0.2044 0.0096 0.6251 -0.0103 0.7513 -0.0085 -0.0160 -0.0157 -0.0018 0.0034 -0.0123 ( 47.58%) -0.6898* C 12 s( 0.04%)p99.99( 99.91%)d 1.70( 0.06%) -0.0001 -0.0175 0.0068 0.0007 -0.2803 0.0013 0.6580 -0.0127 0.6980 -0.0130 0.0134 0.0164 0.0047 -0.0112 0.0014 204. (0.01574) BD*( 1) C 11 - H 17 ( 36.70%) 0.6058* C 11 s( 29.01%)p 2.45( 70.94%)d 0.00( 0.05%) -0.0004 0.5384 0.0152 -0.0011 0.2812 -0.0097 -0.5536 0.0057 0.5689 -0.0062 -0.0079 0.0099 -0.0183 -0.0060 0.0031 ( 63.30%) -0.7956* H 17 s(100.00%) 1.0000 0.0029 205. (0.05394) BD*( 1) C 12 - C 13 ( 47.87%) 0.6919* C 12 s( 32.08%)p 2.12( 67.88%)d 0.00( 0.05%) 0.0001 -0.5664 0.0014 -0.0008 0.3465 0.0229 -0.4770 0.0046 0.5749 0.0071 0.0073 -0.0105 0.0158 0.0033 -0.0052 ( 52.13%) -0.7220* C 13 s( 36.54%)p 1.74( 63.40%)d 0.00( 0.06%) -0.0002 -0.6045 -0.0034 -0.0010 -0.3209 0.0032 0.4344 0.0080 -0.5851 -0.0026 0.0108 -0.0131 0.0134 0.0046 -0.0082 206. (0.01378) BD*( 1) C 12 - H 16 ( 37.30%) 0.6107* C 12 s( 29.59%)p 2.38( 70.36%)d 0.00( 0.05%) -0.0004 0.5438 0.0128 -0.0030 -0.4954 0.0055 -0.5751 0.0100 0.3568 -0.0059 0.0159 -0.0088 -0.0127 -0.0015 -0.0052 ( 62.70%) -0.7918* H 16 s(100.00%) 1.0000 0.0030 207. (0.00389) BD*( 1) C 13 - O 14 ( 65.69%) 0.8105* C 13 s( 31.33%)p 2.19( 68.55%)d 0.00( 0.12%) 0.0000 -0.5563 0.0619 0.0054 0.8073 0.0731 0.0407 -0.0082 0.1616 0.0240 -0.0024 -0.0103 -0.0049 -0.0280 0.0158 ( 34.31%) -0.5858* O 14 s( 41.28%)p 1.41( 58.34%)d 0.01( 0.38%) -0.0000 -0.6422 0.0192 0.0002 -0.7514 0.0122 -0.0204 0.0020 -0.1351 0.0002 -0.0018 -0.0202 -0.0038 -0.0507 0.0276 208. (0.11432) BD*( 2) C 13 - O 14 ( 65.20%) 0.8075* C 13 s( 0.01%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0077 0.0015 0.0004 -0.1602 0.0025 0.7517 -0.0247 0.6378 -0.0210 -0.0279 -0.0238 -0.0056 0.0088 -0.0051 ( 34.80%) -0.5899* O 14 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0067 -0.0001 -0.0002 -0.1415 0.0016 0.7513 -0.0089 0.6419 -0.0073 0.0419 0.0346 0.0097 -0.0092 0.0123 209. (0.06221) BD*( 1) C 13 - H 15 ( 40.86%) 0.6392* C 13 s( 32.18%)p 2.11( 67.75%)d 0.00( 0.08%) 0.0003 -0.5664 -0.0315 -0.0016 -0.4599 0.0289 -0.4923 0.0075 0.4719 0.0031 -0.0178 0.0174 0.0119 0.0002 0.0025 ( 59.14%) -0.7690* H 15 s(100.00%) -0.9999 -0.0112 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 72.5 165.9 73.2 161.8 4.0 108.3 349.9 3.8 2. BD ( 1) C 1 - C 6 93.4 285.8 94.3 289.3 3.6 87.4 102.3 3.6 3. BD ( 2) C 1 - C 6 93.4 285.8 161.8 186.1 89.8 161.5 184.8 89.8 5. BD ( 1) C 2 - C 3 76.1 228.1 75.5 224.9 3.2 103.5 51.1 2.9 6. BD ( 2) C 2 - C 3 76.1 228.1 161.2 183.7 90.2 19.5 1.7 90.2 8. BD ( 1) C 3 - C 4 93.5 284.0 93.6 282.2 1.8 86.8 106.0 2.0 9. BD ( 1) C 3 - H 18 70.2 165.2 71.1 164.4 1.2 -- -- -- 10. BD ( 1) C 4 - C 5 107.3 347.6 106.7 343.0 4.4 71.7 172.2 4.5 11. BD ( 2) C 4 - C 5 107.3 347.6 161.8 188.9 89.7 18.6 2.9 90.6 12. BD ( 1) C 4 - C 11 73.0 226.0 74.5 227.7 2.3 108.6 44.4 2.2 13. BD ( 1) C 5 - C 6 103.7 47.5 104.0 44.6 2.8 76.7 230.2 2.7 14. BD ( 1) C 5 - N 8 95.7 288.4 95.0 287.6 1.1 -- -- -- 15. BD ( 1) C 6 - H 7 107.3 343.6 107.3 344.9 1.2 -- -- -- 16. BD ( 1) N 8 - O 9 84.8 227.3 83.6 232.0 4.8 90.0 46.6 5.3 17. BD ( 1) N 8 - O 10 100.8 351.2 104.6 346.8 5.8 83.3 170.8 4.1 18. BD ( 2) N 8 - O 10 100.8 351.2 14.9 352.1 85.9 7.9 341.0 87.0 19. BD ( 1) C 11 - C 12 105.5 182.4 103.3 180.1 3.2 71.8 5.3 3.8 20. BD ( 2) C 11 - C 12 105.5 182.4 139.0 287.6 87.9 134.3 293.4 86.6 21. BD ( 1) C 11 - H 17 49.4 296.1 47.4 296.4 2.0 -- -- -- 22. BD ( 1) C 12 - C 13 135.6 128.3 134.1 128.0 1.5 42.8 305.7 2.4 25. BD ( 2) C 13 - O 14 101.0 182.0 50.3 102.2 89.3 50.0 100.7 89.4 26. BD ( 1) C 13 - H 15 122.9 43.8 126.2 48.4 5.0 -- -- -- 40. LP ( 1) O 9 -- -- 86.6 237.7 -- -- -- -- 41. LP ( 2) O 9 -- -- 81.1 138.8 -- -- -- -- 42. LP ( 3) O 9 -- -- 171.3 145.7 -- -- -- -- 43. LP ( 1) O 10 -- -- 100.7 347.2 -- -- -- -- 44. LP ( 2) O 10 -- -- 88.8 80.0 -- -- -- -- 45. LP ( 1) O 14 -- -- 101.2 181.7 -- -- -- -- 46. LP ( 2) O 14 -- -- 42.0 259.7 -- -- -- -- 186. BD*( 2) C 1 - C 6 93.4 285.8 161.8 186.1 89.8 161.5 184.8 89.8 189. BD*( 2) C 2 - C 3 76.1 228.1 161.2 183.7 90.2 19.5 1.7 90.2 194. BD*( 2) C 4 - C 5 107.3 347.6 161.8 188.9 89.7 18.6 2.9 90.6 197. BD*( 1) C 5 - N 8 95.7 288.4 95.0 287.6 1.1 -- -- -- 201. BD*( 2) N 8 - O 10 100.8 351.2 14.9 352.1 85.9 7.9 341.0 87.0 208. BD*( 2) C 13 - O 14 101.0 182.0 50.3 102.2 89.3 50.0 100.7 89.4 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 67. RY*( 1) C 3 0.71 1.97 0.033 1. BD ( 1) C 1 - C 2 / 68. RY*( 2) C 3 1.50 1.46 0.042 1. BD ( 1) C 1 - C 2 / 98. RY*( 2) C 6 2.18 1.57 0.052 1. BD ( 1) C 1 - C 2 /185. BD*( 1) C 1 - C 6 2.35 1.28 0.049 1. BD ( 1) C 1 - C 2 /187. BD*( 1) C 1 - H 20 1.16 1.18 0.033 1. BD ( 1) C 1 - C 2 /188. BD*( 1) C 2 - C 3 2.39 1.28 0.049 1. BD ( 1) C 1 - C 2 /190. BD*( 1) C 2 - H 19 1.11 1.17 0.032 1. BD ( 1) C 1 - C 2 /192. BD*( 1) C 3 - H 18 2.27 1.17 0.046 1. BD ( 1) C 1 - C 2 /198. BD*( 1) C 6 - H 7 2.37 1.18 0.047 2. BD ( 1) C 1 - C 6 / 57. RY*( 1) C 2 0.69 1.98 0.033 2. BD ( 1) C 1 - C 6 / 58. RY*( 2) C 2 1.38 1.40 0.040 2. BD ( 1) C 1 - C 6 / 87. RY*( 1) C 5 1.19 1.84 0.042 2. BD ( 1) C 1 - C 6 / 88. RY*( 2) C 5 1.32 1.89 0.045 2. BD ( 1) C 1 - C 6 /184. BD*( 1) C 1 - C 2 2.33 1.27 0.049 2. BD ( 1) C 1 - C 6 /187. BD*( 1) C 1 - H 20 1.08 1.18 0.032 2. BD ( 1) C 1 - C 6 /190. BD*( 1) C 2 - H 19 2.30 1.18 0.047 2. BD ( 1) C 1 - C 6 /196. BD*( 1) C 5 - C 6 2.77 1.27 0.053 2. BD ( 1) C 1 - C 6 /197. BD*( 1) C 5 - N 8 4.03 0.99 0.058 2. BD ( 1) C 1 - C 6 /198. BD*( 1) C 6 - H 7 1.42 1.19 0.037 3. BD ( 2) C 1 - C 6 / 60. RY*( 4) C 2 1.52 1.00 0.039 3. BD ( 2) C 1 - C 6 /189. BD*( 2) C 2 - C 3 20.93 0.28 0.070 3. BD ( 2) C 1 - C 6 /194. BD*( 2) C 4 - C 5 20.17 0.27 0.067 4. BD ( 1) C 1 - H 20 / 57. RY*( 1) C 2 1.11 1.80 0.040 4. BD ( 1) C 1 - H 20 / 97. RY*( 1) C 6 0.74 1.67 0.032 4. BD ( 1) C 1 - H 20 / 98. RY*( 2) C 6 0.51 1.40 0.024 4. BD ( 1) C 1 - H 20 /184. BD*( 1) C 1 - C 2 0.82 1.10 0.027 4. BD ( 1) C 1 - H 20 /185. BD*( 1) C 1 - C 6 0.89 1.11 0.028 4. BD ( 1) C 1 - H 20 /188. BD*( 1) C 2 - C 3 3.51 1.10 0.056 4. BD ( 1) C 1 - H 20 /196. BD*( 1) C 5 - C 6 3.80 1.09 0.057 5. BD ( 1) C 2 - C 3 / 47. RY*( 1) C 1 0.68 1.98 0.033 5. BD ( 1) C 2 - C 3 / 48. RY*( 2) C 1 1.41 1.40 0.040 5. BD ( 1) C 2 - C 3 / 78. RY*( 2) C 4 2.04 1.75 0.054 5. BD ( 1) C 2 - C 3 / 79. RY*( 3) C 4 0.58 1.54 0.027 5. BD ( 1) C 2 - C 3 /184. BD*( 1) C 1 - C 2 2.39 1.27 0.049 5. BD ( 1) C 2 - C 3 /187. BD*( 1) C 1 - H 20 2.29 1.18 0.046 5. BD ( 1) C 2 - C 3 /190. BD*( 1) C 2 - H 19 1.11 1.18 0.032 5. BD ( 1) C 2 - C 3 /191. BD*( 1) C 3 - C 4 2.76 1.26 0.053 5. BD ( 1) C 2 - C 3 /192. BD*( 1) C 3 - H 18 1.28 1.18 0.035 5. BD ( 1) C 2 - C 3 /195. BD*( 1) C 4 - C 11 2.85 1.17 0.052 6. BD ( 2) C 2 - C 3 / 50. RY*( 4) C 1 1.38 0.97 0.036 6. BD ( 2) C 2 - C 3 /186. BD*( 2) C 1 - C 6 18.08 0.28 0.065 6. BD ( 2) C 2 - C 3 /194. BD*( 2) C 4 - C 5 22.32 0.27 0.071 7. BD ( 1) C 2 - H 19 / 47. RY*( 1) C 1 1.10 1.81 0.040 7. BD ( 1) C 2 - H 19 / 67. RY*( 1) C 3 1.07 1.80 0.039 7. BD ( 1) C 2 - H 19 /184. BD*( 1) C 1 - C 2 0.76 1.10 0.026 7. BD ( 1) C 2 - H 19 /185. BD*( 1) C 1 - C 6 3.51 1.11 0.056 7. BD ( 1) C 2 - H 19 /188. BD*( 1) C 2 - C 3 0.87 1.10 0.028 7. BD ( 1) C 2 - H 19 /191. BD*( 1) C 3 - C 4 4.11 1.08 0.060 8. BD ( 1) C 3 - C 4 / 57. RY*( 1) C 2 0.74 1.97 0.034 8. BD ( 1) C 3 - C 4 / 58. RY*( 2) C 2 1.54 1.40 0.042 8. BD ( 1) C 3 - C 4 / 87. RY*( 1) C 5 0.95 1.83 0.038 8. BD ( 1) C 3 - C 4 / 88. RY*( 2) C 5 0.54 1.88 0.029 8. BD ( 1) C 3 - C 4 /139. RY*( 2) C 11 0.96 1.46 0.034 8. BD ( 1) C 3 - C 4 /188. BD*( 1) C 2 - C 3 2.49 1.27 0.050 8. BD ( 1) C 3 - C 4 /190. BD*( 1) C 2 - H 19 1.93 1.17 0.043 8. BD ( 1) C 3 - C 4 /192. BD*( 1) C 3 - H 18 0.99 1.17 0.030 8. BD ( 1) C 3 - C 4 /193. BD*( 1) C 4 - C 5 3.52 1.24 0.059 8. BD ( 1) C 3 - C 4 /195. BD*( 1) C 4 - C 11 2.32 1.16 0.046 8. BD ( 1) C 3 - C 4 /197. BD*( 1) C 5 - N 8 4.85 0.98 0.063 8. BD ( 1) C 3 - C 4 /203. BD*( 2) C 11 - C 12 1.17 0.75 0.027 8. BD ( 1) C 3 - C 4 /204. BD*( 1) C 11 - H 17 0.91 1.18 0.029 9. BD ( 1) C 3 - H 18 / 57. RY*( 1) C 2 1.17 1.80 0.041 9. BD ( 1) C 3 - H 18 / 77. RY*( 1) C 4 1.23 1.74 0.041 9. BD ( 1) C 3 - H 18 /184. BD*( 1) C 1 - C 2 3.59 1.10 0.056 9. BD ( 1) C 3 - H 18 /188. BD*( 1) C 2 - C 3 0.96 1.10 0.029 9. BD ( 1) C 3 - H 18 /191. BD*( 1) C 3 - C 4 0.91 1.08 0.028 9. BD ( 1) C 3 - H 18 /193. BD*( 1) C 4 - C 5 4.16 1.07 0.060 10. BD ( 1) C 4 - C 5 / 67. RY*( 1) C 3 0.56 1.98 0.030 10. BD ( 1) C 4 - C 5 / 68. RY*( 2) C 3 0.70 1.48 0.029 10. BD ( 1) C 4 - C 5 / 97. RY*( 1) C 6 1.00 1.86 0.039 10. BD ( 1) C 4 - C 5 /108. RY*( 1) N 8 0.99 1.87 0.038 10. BD ( 1) C 4 - C 5 /138. RY*( 1) C 11 0.65 1.87 0.031 10. BD ( 1) C 4 - C 5 /191. BD*( 1) C 3 - C 4 2.84 1.27 0.054 10. BD ( 1) C 4 - C 5 /192. BD*( 1) C 3 - H 18 1.99 1.19 0.044 10. BD ( 1) C 4 - C 5 /195. BD*( 1) C 4 - C 11 2.56 1.18 0.049 10. BD ( 1) C 4 - C 5 /196. BD*( 1) C 5 - C 6 4.04 1.28 0.064 10. BD ( 1) C 4 - C 5 /198. BD*( 1) C 6 - H 7 1.61 1.20 0.039 10. BD ( 1) C 4 - C 5 /200. BD*( 1) N 8 - O 10 1.91 1.14 0.042 10. BD ( 1) C 4 - C 5 /202. BD*( 1) C 11 - C 12 1.06 1.37 0.034 11. BD ( 2) C 4 - C 5 / 70. RY*( 4) C 3 0.80 1.85 0.038 11. BD ( 2) C 4 - C 5 / 99. RY*( 3) C 6 1.38 1.56 0.046 11. BD ( 2) C 4 - C 5 /113. RY*( 6) N 8 0.82 1.92 0.039 11. BD ( 2) C 4 - C 5 /186. BD*( 2) C 1 - C 6 20.60 0.29 0.071 11. BD ( 2) C 4 - C 5 /189. BD*( 2) C 2 - C 3 16.35 0.29 0.063 11. BD ( 2) C 4 - C 5 /201. BD*( 2) N 8 - O 10 26.91 0.15 0.061 11. BD ( 2) C 4 - C 5 /202. BD*( 1) C 11 - C 12 1.17 0.92 0.032 11. BD ( 2) C 4 - C 5 /203. BD*( 2) C 11 - C 12 4.93 0.32 0.038 11. BD ( 2) C 4 - C 5 /204. BD*( 1) C 11 - H 17 1.21 0.75 0.030 12. BD ( 1) C 4 - C 11 / 67. RY*( 1) C 3 1.12 1.93 0.042 12. BD ( 1) C 4 - C 11 / 88. RY*( 2) C 5 1.71 1.85 0.050 12. BD ( 1) C 4 - C 11 /149. RY*( 2) C 12 2.82 1.54 0.059 12. BD ( 1) C 4 - C 11 /188. BD*( 1) C 2 - C 3 2.34 1.23 0.048 12. BD ( 1) C 4 - C 11 /191. BD*( 1) C 3 - C 4 2.55 1.21 0.050 12. BD ( 1) C 4 - C 11 /193. BD*( 1) C 4 - C 5 2.55 1.21 0.050 12. BD ( 1) C 4 - C 11 /196. BD*( 1) C 5 - C 6 2.51 1.22 0.049 12. BD ( 1) C 4 - C 11 /202. BD*( 1) C 11 - C 12 2.41 1.31 0.050 12. BD ( 1) C 4 - C 11 /206. BD*( 1) C 12 - H 16 2.13 1.15 0.044 13. BD ( 1) C 5 - C 6 / 47. RY*( 1) C 1 0.74 1.99 0.034 13. BD ( 1) C 5 - C 6 / 48. RY*( 2) C 1 1.46 1.42 0.041 13. BD ( 1) C 5 - C 6 / 77. RY*( 1) C 4 1.16 1.93 0.042 13. BD ( 1) C 5 - C 6 /108. RY*( 1) N 8 1.03 1.87 0.039 13. BD ( 1) C 5 - C 6 /185. BD*( 1) C 1 - C 6 2.34 1.29 0.049 13. BD ( 1) C 5 - C 6 /187. BD*( 1) C 1 - H 20 2.18 1.19 0.046 13. BD ( 1) C 5 - C 6 /193. BD*( 1) C 4 - C 5 4.65 1.26 0.068 13. BD ( 1) C 5 - C 6 /195. BD*( 1) C 4 - C 11 3.13 1.18 0.054 13. BD ( 1) C 5 - C 6 /198. BD*( 1) C 6 - H 7 1.25 1.20 0.035 13. BD ( 1) C 5 - C 6 /199. BD*( 1) N 8 - O 9 2.24 1.14 0.046 14. BD ( 1) C 5 - N 8 / 77. RY*( 1) C 4 1.38 2.02 0.047 14. BD ( 1) C 5 - N 8 / 97. RY*( 1) C 6 0.96 1.95 0.039 14. BD ( 1) C 5 - N 8 /118. RY*( 1) O 9 1.87 1.98 0.054 14. BD ( 1) C 5 - N 8 /128. RY*( 1) O 10 1.76 1.95 0.052 14. BD ( 1) C 5 - N 8 /185. BD*( 1) C 1 - C 6 1.68 1.38 0.043 14. BD ( 1) C 5 - N 8 /191. BD*( 1) C 3 - C 4 1.54 1.35 0.041 14. BD ( 1) C 5 - N 8 /193. BD*( 1) C 4 - C 5 0.68 1.35 0.027 14. BD ( 1) C 5 - N 8 /196. BD*( 1) C 5 - C 6 0.58 1.36 0.025 15. BD ( 1) C 6 - H 7 / 47. RY*( 1) C 1 1.08 1.81 0.040 15. BD ( 1) C 6 - H 7 / 88. RY*( 2) C 5 1.53 1.71 0.046 15. BD ( 1) C 6 - H 7 /184. BD*( 1) C 1 - C 2 3.48 1.10 0.055 15. BD ( 1) C 6 - H 7 /185. BD*( 1) C 1 - C 6 1.07 1.11 0.031 15. BD ( 1) C 6 - H 7 /193. BD*( 1) C 4 - C 5 5.01 1.07 0.066 15. BD ( 1) C 6 - H 7 /196. BD*( 1) C 5 - C 6 1.01 1.09 0.030 15. BD ( 1) C 6 - H 7 /197. BD*( 1) C 5 - N 8 0.91 0.81 0.025 16. BD ( 1) N 8 - O 9 / 42. LP ( 3) O 9 0.70 0.80 0.040 16. BD ( 1) N 8 - O 9 / 87. RY*( 1) C 5 1.78 2.20 0.056 16. BD ( 1) N 8 - O 9 /108. RY*( 1) N 8 0.72 2.22 0.036 16. BD ( 1) N 8 - O 9 /196. BD*( 1) C 5 - C 6 0.76 1.63 0.032 16. BD ( 1) N 8 - O 9 /197. BD*( 1) C 5 - N 8 0.59 1.35 0.026 17. BD ( 1) N 8 - O 10 / 87. RY*( 1) C 5 1.70 2.20 0.055 17. BD ( 1) N 8 - O 10 /108. RY*( 1) N 8 0.72 2.22 0.036 17. BD ( 1) N 8 - O 10 /193. BD*( 1) C 4 - C 5 0.83 1.62 0.033 17. BD ( 1) N 8 - O 10 /197. BD*( 1) C 5 - N 8 0.62 1.36 0.026 18. BD ( 2) N 8 - O 10 / 42. LP ( 3) O 9 12.30 0.18 0.078 18. BD ( 2) N 8 - O 10 /119. RY*( 2) O 9 1.52 1.47 0.042 18. BD ( 2) N 8 - O 10 /194. BD*( 2) C 4 - C 5 4.13 0.46 0.043 18. BD ( 2) N 8 - O 10 /201. BD*( 2) N 8 - O 10 7.49 0.32 0.053 19. BD ( 1) C 11 - C 12 / 77. RY*( 1) C 4 0.51 1.95 0.028 19. BD ( 1) C 11 - C 12 / 78. RY*( 2) C 4 1.01 1.78 0.038 19. BD ( 1) C 11 - C 12 /160. RY*( 3) C 13 1.25 1.75 0.042 19. BD ( 1) C 11 - C 12 /193. BD*( 1) C 4 - C 5 1.91 1.28 0.044 19. BD ( 1) C 11 - C 12 /195. BD*( 1) C 4 - C 11 2.55 1.20 0.049 19. BD ( 1) C 11 - C 12 /204. BD*( 1) C 11 - H 17 1.52 1.22 0.038 19. BD ( 1) C 11 - C 12 /205. BD*( 1) C 12 - C 13 1.35 1.21 0.036 19. BD ( 1) C 11 - C 12 /206. BD*( 1) C 12 - H 16 1.45 1.22 0.038 19. BD ( 1) C 11 - C 12 /207. BD*( 1) C 13 - O 14 1.14 1.36 0.035 20. BD ( 2) C 11 - C 12 /191. BD*( 1) C 3 - C 4 1.59 0.81 0.033 20. BD ( 2) C 11 - C 12 /193. BD*( 1) C 4 - C 5 1.76 0.81 0.035 20. BD ( 2) C 11 - C 12 /194. BD*( 2) C 4 - C 5 5.92 0.28 0.039 20. BD ( 2) C 11 - C 12 /208. BD*( 2) C 13 - O 14 19.26 0.30 0.068 21. BD ( 1) C 11 - H 17 / 78. RY*( 2) C 4 0.88 1.56 0.033 21. BD ( 1) C 11 - H 17 /148. RY*( 1) C 12 1.29 1.59 0.041 21. BD ( 1) C 11 - H 17 /191. BD*( 1) C 3 - C 4 2.03 1.07 0.042 21. BD ( 1) C 11 - H 17 /194. BD*( 2) C 4 - C 5 2.41 0.53 0.036 21. BD ( 1) C 11 - H 17 /202. BD*( 1) C 11 - C 12 1.52 1.17 0.038 21. BD ( 1) C 11 - H 17 /205. BD*( 1) C 12 - C 13 5.70 0.99 0.067 22. BD ( 1) C 12 - C 13 /138. RY*( 1) C 11 1.12 1.81 0.040 22. BD ( 1) C 12 - C 13 /139. RY*( 2) C 11 1.35 1.42 0.039 22. BD ( 1) C 12 - C 13 /168. RY*( 1) O 14 1.31 1.82 0.044 22. BD ( 1) C 12 - C 13 /202. BD*( 1) C 11 - C 12 2.36 1.31 0.050 22. BD ( 1) C 12 - C 13 /204. BD*( 1) C 11 - H 17 2.47 1.14 0.047 23. BD ( 1) C 12 - H 16 /138. RY*( 1) C 11 1.24 1.66 0.041 23. BD ( 1) C 12 - H 16 /158. RY*( 1) C 13 0.58 1.30 0.025 23. BD ( 1) C 12 - H 16 /195. BD*( 1) C 4 - C 11 6.45 0.97 0.071 23. BD ( 1) C 12 - H 16 /202. BD*( 1) C 11 - C 12 1.66 1.16 0.039 23. BD ( 1) C 12 - H 16 /207. BD*( 1) C 13 - O 14 0.52 1.13 0.022 23. BD ( 1) C 12 - H 16 /209. BD*( 1) C 13 - H 15 2.54 0.94 0.044 24. BD ( 1) C 13 - O 14 /148. RY*( 1) C 12 1.10 2.12 0.043 24. BD ( 1) C 13 - O 14 /158. RY*( 1) C 13 1.30 1.84 0.044 24. BD ( 1) C 13 - O 14 /202. BD*( 1) C 11 - C 12 1.03 1.69 0.037 24. BD ( 1) C 13 - O 14 /205. BD*( 1) C 12 - C 13 0.63 1.51 0.028 25. BD ( 2) C 13 - O 14 /151. RY*( 4) C 12 0.59 1.42 0.026 25. BD ( 2) C 13 - O 14 /203. BD*( 2) C 11 - C 12 6.57 0.41 0.047 26. BD ( 1) C 13 - H 15 /148. RY*( 1) C 12 1.02 1.60 0.036 26. BD ( 1) C 13 - H 15 /168. RY*( 1) O 14 1.49 1.69 0.045 26. BD ( 1) C 13 - H 15 /206. BD*( 1) C 12 - H 16 2.64 1.01 0.046 27. CR ( 1) C 1 / 58. RY*( 2) C 2 1.53 10.76 0.115 27. CR ( 1) C 1 / 97. RY*( 1) C 6 1.10 11.21 0.099 27. CR ( 1) C 1 / 98. RY*( 2) C 6 0.61 10.93 0.073 27. CR ( 1) C 1 /101. RY*( 5) C 6 0.50 11.22 0.067 27. CR ( 1) C 1 /188. BD*( 1) C 2 - C 3 0.71 10.63 0.078 27. CR ( 1) C 1 /190. BD*( 1) C 2 - H 19 0.65 10.53 0.074 27. CR ( 1) C 1 /196. BD*( 1) C 5 - C 6 0.78 10.62 0.082 27. CR ( 1) C 1 /198. BD*( 1) C 6 - H 7 0.68 10.54 0.076 28. CR ( 1) C 2 / 48. RY*( 2) C 1 1.56 10.76 0.116 28. CR ( 1) C 2 / 68. RY*( 2) C 3 1.56 10.82 0.116 28. CR ( 1) C 2 /185. BD*( 1) C 1 - C 6 0.68 10.64 0.076 28. CR ( 1) C 2 /187. BD*( 1) C 1 - H 20 0.66 10.54 0.074 28. CR ( 1) C 2 /191. BD*( 1) C 3 - C 4 0.87 10.61 0.086 28. CR ( 1) C 2 /192. BD*( 1) C 3 - H 18 0.65 10.53 0.074 29. CR ( 1) C 3 / 58. RY*( 2) C 2 1.73 10.76 0.122 29. CR ( 1) C 3 / 77. RY*( 1) C 4 1.35 11.27 0.110 29. CR ( 1) C 3 / 78. RY*( 2) C 4 0.55 11.11 0.070 29. CR ( 1) C 3 /184. BD*( 1) C 1 - C 2 0.74 10.63 0.079 29. CR ( 1) C 3 /190. BD*( 1) C 2 - H 19 0.60 10.53 0.071 29. CR ( 1) C 3 /193. BD*( 1) C 4 - C 5 0.85 10.60 0.086 29. CR ( 1) C 3 /195. BD*( 1) C 4 - C 11 0.82 10.52 0.084 30. CR ( 1) C 4 / 68. RY*( 2) C 3 1.44 10.84 0.112 30. CR ( 1) C 4 / 87. RY*( 1) C 5 1.37 11.21 0.111 30. CR ( 1) C 4 / 88. RY*( 2) C 5 0.59 11.26 0.073 30. CR ( 1) C 4 /139. RY*( 2) C 11 0.59 10.84 0.071 30. CR ( 1) C 4 /188. BD*( 1) C 2 - C 3 0.72 10.65 0.079 30. CR ( 1) C 4 /191. BD*( 1) C 3 - C 4 0.50 10.62 0.065 30. CR ( 1) C 4 /192. BD*( 1) C 3 - H 18 0.53 10.55 0.067 30. CR ( 1) C 4 /196. BD*( 1) C 5 - C 6 0.93 10.64 0.089 30. CR ( 1) C 4 /197. BD*( 1) C 5 - N 8 0.94 10.36 0.091 30. CR ( 1) C 4 /202. BD*( 1) C 11 - C 12 0.63 10.73 0.074 31. CR ( 1) C 5 / 78. RY*( 2) C 4 1.45 11.16 0.113 31. CR ( 1) C 5 / 79. RY*( 3) C 4 0.59 10.94 0.072 31. CR ( 1) C 5 / 98. RY*( 2) C 6 1.67 10.98 0.121 31. CR ( 1) C 5 /109. RY*( 2) N 8 0.69 11.49 0.080 31. CR ( 1) C 5 /185. BD*( 1) C 1 - C 6 0.63 10.68 0.074 31. CR ( 1) C 5 /191. BD*( 1) C 3 - C 4 0.58 10.66 0.070 31. CR ( 1) C 5 /193. BD*( 1) C 4 - C 5 0.65 10.65 0.075 31. CR ( 1) C 5 /195. BD*( 1) C 4 - C 11 1.06 10.57 0.095 31. CR ( 1) C 5 /196. BD*( 1) C 5 - C 6 0.76 10.67 0.081 31. CR ( 1) C 5 /197. BD*( 1) C 5 - N 8 1.07 10.39 0.096 31. CR ( 1) C 5 /198. BD*( 1) C 6 - H 7 0.58 10.59 0.070 31. CR ( 1) C 5 /199. BD*( 1) N 8 - O 9 0.52 10.53 0.067 31. CR ( 1) C 5 /200. BD*( 1) N 8 - O 10 0.52 10.53 0.067 32. CR ( 1) C 6 / 48. RY*( 2) C 1 1.67 10.76 0.120 32. CR ( 1) C 6 / 87. RY*( 1) C 5 1.91 11.19 0.131 32. CR ( 1) C 6 /107. RY*( 1) H 7 0.58 10.66 0.070 32. CR ( 1) C 6 /184. BD*( 1) C 1 - C 2 0.70 10.63 0.077 32. CR ( 1) C 6 /187. BD*( 1) C 1 - H 20 0.61 10.53 0.072 32. CR ( 1) C 6 /193. BD*( 1) C 4 - C 5 1.26 10.60 0.104 32. CR ( 1) C 6 /197. BD*( 1) C 5 - N 8 0.69 10.35 0.077 33. CR ( 1) N 8 / 88. RY*( 2) C 5 1.10 15.60 0.117 34. CR ( 1) O 9 /108. RY*( 1) N 8 2.60 20.11 0.205 34. CR ( 1) O 9 /109. RY*( 2) N 8 0.93 20.34 0.123 34. CR ( 1) O 9 /197. BD*( 1) C 5 - N 8 1.03 19.25 0.129 34. CR ( 1) O 9 /200. BD*( 1) N 8 - O 10 0.82 19.39 0.114 35. CR ( 1) O 10 /108. RY*( 1) N 8 2.69 20.11 0.209 35. CR ( 1) O 10 /109. RY*( 2) N 8 0.92 20.34 0.122 35. CR ( 1) O 10 /197. BD*( 1) C 5 - N 8 1.06 19.24 0.131 35. CR ( 1) O 10 /199. BD*( 1) N 8 - O 9 0.83 19.38 0.115 36. CR ( 1) C 11 / 77. RY*( 1) C 4 1.03 11.28 0.096 36. CR ( 1) C 11 /148. RY*( 1) C 12 1.45 11.14 0.114 36. CR ( 1) C 11 /149. RY*( 2) C 12 1.07 10.95 0.097 36. CR ( 1) C 11 /180. RY*( 1) H 17 0.50 10.68 0.065 36. CR ( 1) C 11 /191. BD*( 1) C 3 - C 4 0.66 10.62 0.075 36. CR ( 1) C 11 /193. BD*( 1) C 4 - C 5 0.83 10.61 0.084 36. CR ( 1) C 11 /202. BD*( 1) C 11 - C 12 0.79 10.72 0.082 36. CR ( 1) C 11 /205. BD*( 1) C 12 - C 13 1.04 10.54 0.094 36. CR ( 1) C 11 /206. BD*( 1) C 12 - H 16 0.61 10.55 0.072 37. CR ( 1) C 12 /139. RY*( 2) C 11 1.15 10.81 0.100 37. CR ( 1) C 12 /140. RY*( 3) C 11 1.32 10.90 0.107 37. CR ( 1) C 12 /141. RY*( 4) C 11 0.53 11.47 0.069 37. CR ( 1) C 12 /162. RY*( 5) C 13 0.58 11.67 0.073 37. CR ( 1) C 12 /195. BD*( 1) C 4 - C 11 1.34 10.51 0.106 37. CR ( 1) C 12 /202. BD*( 1) C 11 - C 12 0.86 10.70 0.086 37. CR ( 1) C 12 /204. BD*( 1) C 11 - H 17 0.64 10.53 0.073 38. CR ( 1) C 13 /149. RY*( 2) C 12 1.23 11.01 0.104 38. CR ( 1) C 13 /202. BD*( 1) C 11 - C 12 0.77 10.78 0.081 39. CR ( 1) O 14 /158. RY*( 1) C 13 4.87 19.67 0.277 40. LP ( 1) O 9 /108. RY*( 1) N 8 4.89 1.93 0.087 40. LP ( 1) O 9 /109. RY*( 2) N 8 1.56 2.16 0.052 40. LP ( 1) O 9 /111. RY*( 4) N 8 1.05 3.05 0.051 40. LP ( 1) O 9 /112. RY*( 5) N 8 0.53 3.26 0.037 40. LP ( 1) O 9 /197. BD*( 1) C 5 - N 8 4.80 1.07 0.065 40. LP ( 1) O 9 /200. BD*( 1) N 8 - O 10 1.81 1.21 0.042 40. LP ( 1) O 9 /203. BD*( 2) C 11 - C 12 0.61 0.84 0.021 41. LP ( 2) O 9 /108. RY*( 1) N 8 1.03 1.43 0.035 41. LP ( 2) O 9 /109. RY*( 2) N 8 1.46 1.66 0.045 41. LP ( 2) O 9 /111. RY*( 4) N 8 1.52 2.55 0.057 41. LP ( 2) O 9 /112. RY*( 5) N 8 0.58 2.76 0.037 41. LP ( 2) O 9 /196. BD*( 1) C 5 - C 6 0.62 0.84 0.021 41. LP ( 2) O 9 /197. BD*( 1) C 5 - N 8 11.46 0.57 0.072 41. LP ( 2) O 9 /200. BD*( 1) N 8 - O 10 19.64 0.71 0.107 41. LP ( 2) O 9 /203. BD*( 2) C 11 - C 12 3.10 0.34 0.029 42. LP ( 3) O 9 /110. RY*( 3) N 8 3.72 2.27 0.096 42. LP ( 3) O 9 /113. RY*( 6) N 8 0.58 1.91 0.035 42. LP ( 3) O 9 /116. RY*( 9) N 8 0.84 1.28 0.035 42. LP ( 3) O 9 /119. RY*( 2) O 9 0.87 1.29 0.035 42. LP ( 3) O 9 /126. RY*( 9) O 9 0.61 2.29 0.039 42. LP ( 3) O 9 /199. BD*( 1) N 8 - O 9 1.66 0.69 0.035 42. LP ( 3) O 9 /201. BD*( 2) N 8 - O 10 159.61 0.15 0.139 43. LP ( 1) O 10 /108. RY*( 1) N 8 5.40 1.93 0.091 43. LP ( 1) O 10 /109. RY*( 2) N 8 1.44 2.17 0.050 43. LP ( 1) O 10 /111. RY*( 4) N 8 1.28 3.05 0.056 43. LP ( 1) O 10 /197. BD*( 1) C 5 - N 8 4.32 1.07 0.062 43. LP ( 1) O 10 /199. BD*( 1) N 8 - O 9 2.35 1.21 0.048 44. LP ( 2) O 10 /108. RY*( 1) N 8 0.86 1.43 0.032 44. LP ( 2) O 10 /109. RY*( 2) N 8 1.82 1.66 0.050 44. LP ( 2) O 10 /111. RY*( 4) N 8 1.11 2.54 0.049 44. LP ( 2) O 10 /112. RY*( 5) N 8 0.82 2.76 0.044 44. LP ( 2) O 10 /185. BD*( 1) C 1 - C 6 0.58 0.85 0.020 44. LP ( 2) O 10 /193. BD*( 1) C 4 - C 5 0.63 0.82 0.021 44. LP ( 2) O 10 /197. BD*( 1) C 5 - N 8 13.15 0.56 0.077 44. LP ( 2) O 10 /198. BD*( 1) C 6 - H 7 0.66 0.76 0.021 44. LP ( 2) O 10 /199. BD*( 1) N 8 - O 9 19.25 0.70 0.105 45. LP ( 1) O 14 /158. RY*( 1) C 13 11.82 1.47 0.118 45. LP ( 1) O 14 /205. BD*( 1) C 12 - C 13 1.51 1.14 0.037 45. LP ( 1) O 14 /209. BD*( 1) C 13 - H 15 1.17 1.10 0.032 46. LP ( 2) O 14 /159. RY*( 2) C 13 2.22 2.32 0.066 46. LP ( 2) O 14 /162. RY*( 5) C 13 0.72 1.86 0.034 46. LP ( 2) O 14 /178. RY*( 1) H 15 0.65 0.93 0.023 46. LP ( 2) O 14 /205. BD*( 1) C 12 - C 13 18.88 0.71 0.105 46. LP ( 2) O 14 /209. BD*( 1) C 13 - H 15 21.30 0.67 0.108 186. BD*( 2) C 1 - C 6 / 50. RY*( 4) C 1 1.74 0.68 0.080 186. BD*( 2) C 1 - C 6 /100. RY*( 4) C 6 1.46 1.27 0.100 189. BD*( 2) C 2 - C 3 / 60. RY*( 4) C 2 1.60 0.72 0.078 189. BD*( 2) C 2 - C 3 / 69. RY*( 3) C 3 1.63 0.94 0.089 194. BD*( 2) C 4 - C 5 / 79. RY*( 3) C 4 1.32 0.82 0.064 194. BD*( 2) C 4 - C 5 / 89. RY*( 3) C 5 1.02 0.95 0.060 194. BD*( 2) C 4 - C 5 / 99. RY*( 3) C 6 0.52 1.28 0.050 194. BD*( 2) C 4 - C 5 /186. BD*( 2) C 1 - C 6 233.90 0.01 0.081 194. BD*( 2) C 4 - C 5 /189. BD*( 2) C 2 - C 3 271.30 0.01 0.082 194. BD*( 2) C 4 - C 5 /202. BD*( 1) C 11 - C 12 0.67 0.64 0.040 194. BD*( 2) C 4 - C 5 /203. BD*( 2) C 11 - C 12 20.52 0.04 0.051 194. BD*( 2) C 4 - C 5 /204. BD*( 1) C 11 - H 17 1.16 0.47 0.045 197. BD*( 1) C 5 - N 8 / 90. RY*( 4) C 5 0.53 0.74 0.077 197. BD*( 1) C 5 - N 8 / 94. RY*( 8) C 5 0.68 2.01 0.145 197. BD*( 1) C 5 - N 8 /115. RY*( 8) N 8 0.92 1.54 0.148 197. BD*( 1) C 5 - N 8 /185. BD*( 1) C 1 - C 6 1.03 0.29 0.063 197. BD*( 1) C 5 - N 8 /191. BD*( 1) C 3 - C 4 1.14 0.26 0.062 197. BD*( 1) C 5 - N 8 /195. BD*( 1) C 4 - C 11 1.51 0.18 0.057 197. BD*( 1) C 5 - N 8 /198. BD*( 1) C 6 - H 7 1.06 0.20 0.053 197. BD*( 1) C 5 - N 8 /199. BD*( 1) N 8 - O 9 0.67 0.14 0.030 197. BD*( 1) C 5 - N 8 /200. BD*( 1) N 8 - O 10 0.66 0.14 0.030 201. BD*( 2) N 8 - O 10 /110. RY*( 3) N 8 3.74 2.12 0.141 201. BD*( 2) N 8 - O 10 /116. RY*( 9) N 8 1.18 1.14 0.058 201. BD*( 2) N 8 - O 10 /119. RY*( 2) O 9 1.07 1.14 0.056 201. BD*( 2) N 8 - O 10 /129. RY*( 2) O 10 3.29 1.13 0.097 201. BD*( 2) N 8 - O 10 /134. RY*( 7) O 10 0.81 2.31 0.069 201. BD*( 2) N 8 - O 10 /194. BD*( 2) C 4 - C 5 18.14 0.13 0.060 201. BD*( 2) N 8 - O 10 /200. BD*( 1) N 8 - O 10 0.91 0.54 0.034 208. BD*( 2) C 13 - O 14 /163. RY*( 6) C 13 0.54 0.95 0.085 208. BD*( 2) C 13 - O 14 /203. BD*( 2) C 11 - C 12 26.55 0.02 0.071 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H7NO3) 1. BD ( 1) C 1 - C 2 1.98161 -0.72590 188(g),198(v),185(g),192(v) 98(v),68(v),187(g),190(g) 67(v) 2. BD ( 1) C 1 - C 6 1.97682 -0.72903 197(v),196(g),184(g),190(v) 198(g),58(v),88(v),87(v) 187(g),57(v) 3. BD ( 2) C 1 - C 6 1.63526 -0.28079 189(v),194(v),60(v) 4. BD ( 1) C 1 - H 20 1.98223 -0.55256 196(v),188(v),57(v),185(g) 184(g),97(v),98(v) 5. BD ( 1) C 2 - C 3 1.98082 -0.72955 195(v),191(g),184(g),187(v) 78(v),48(v),192(g),190(g) 47(v),79(v) 6. BD ( 2) C 2 - C 3 1.63786 -0.28134 194(v),186(v),50(v) 7. BD ( 1) C 2 - H 19 1.98165 -0.55332 191(v),185(v),47(v),67(v) 188(g),184(g) 8. BD ( 1) C 3 - C 4 1.96712 -0.72206 197(v),193(g),188(g),195(g) 190(v),58(v),203(v),192(g) 139(v),87(v),204(v),57(v) 88(v) 9. BD ( 1) C 3 - H 18 1.98050 -0.55075 193(v),184(v),77(v),57(v) 188(g),191(g) 10. BD ( 1) C 4 - C 5 1.97132 -0.73986 196(g),191(g),195(g),192(v) 200(v),198(v),202(v),97(v) 108(v),68(v),138(v),67(v) 11. BD ( 2) C 4 - C 5 1.62838 -0.29121 201(v),186(v),189(v),42(r) 203(v),99(v),204(v),202(v) 113(v),70(v) 12. BD ( 1) C 4 - C 11 1.97517 -0.68475 149(v),193(g),191(g),196(v) 202(g),188(v),206(v),88(v) 67(v) 13. BD ( 1) C 5 - C 6 1.97540 -0.74066 193(g),195(v),185(g),199(v) 187(v),48(v),198(g),77(v) 108(v),47(v) 14. BD ( 1) C 5 - N 8 1.98930 -0.82627 118(v),128(v),185(v),191(v) 77(v),97(v),193(g),196(g) 15. BD ( 1) C 6 - H 7 1.97714 -0.55182 193(v),184(v),88(v),47(v) 185(g),196(g),197(v) 16. BD ( 1) N 8 - O 9 1.99508 -1.09217 42(g),87(v),196(v),108(g) 197(g) 17. BD ( 1) N 8 - O 10 1.99550 -1.09490 87(v),193(v),108(g),197(g) 18. BD ( 2) N 8 - O 10 1.98631 -0.46475 42(v),201(g),194(v),119(v) 19. BD ( 1) C 11 - C 12 1.98345 -0.75922 195(g),193(v),204(g),206(g) 205(g),160(v),207(v),78(v) 77(v) 20. BD ( 2) C 11 - C 12 1.85312 -0.28922 208(v),194(v),193(v),191(v) 21. BD ( 1) C 11 - H 17 1.96915 -0.53930 205(v),194(v),191(v),202(g) 148(v),78(v) 22. BD ( 1) C 12 - C 13 1.98763 -0.67893 204(v),202(g),139(v),168(v) 138(v) 23. BD ( 1) C 12 - H 16 1.97604 -0.52882 195(v),209(v),202(g),138(v) 158(v),207(v) 24. BD ( 1) C 13 - O 14 1.99743 -1.06316 158(g),148(v),202(v),205(g) 25. BD ( 2) C 13 - O 14 1.97141 -0.37604 203(v),151(v) 26. BD ( 1) C 13 - H 15 1.98771 -0.54691 206(v),168(v),148(v) 27. CR ( 1) C 1 1.99910 -10.08436 58(v),97(v),196(v),188(v) 198(v),190(v),98(v),101(v) 28. CR ( 1) C 2 1.99909 -10.08593 48(v),68(v),191(v),185(v) 187(v),192(v) 29. CR ( 1) C 3 1.99906 -10.08339 58(v),77(v),193(v),195(v) 184(v),190(v),78(v) 30. CR ( 1) C 4 1.99893 -10.09892 68(v),87(v),197(v),196(v) 188(v),202(v),88(v),139(v) 192(v),191(g) 31. CR ( 1) C 5 1.99869 -10.13153 98(v),78(v),197(g),195(v) 196(g),109(v),193(g),185(v) 79(v),198(v),191(v),199(v) 200(v) 32. CR ( 1) C 6 1.99903 -10.08366 87(v),48(v),193(v),197(v) 184(v),187(v),107(v) 33. CR ( 1) N 8 1.99955 -14.43824 88(v) 34. CR ( 1) O 9 1.99982 -18.98518 108(v),197(v),109(v),200(v) 35. CR ( 1) O 10 1.99983 -18.98218 108(v),197(v),109(v),199(v) 36. CR ( 1) C 11 1.99905 -10.08936 148(v),149(v),205(v),77(v) 193(v),202(g),191(v),206(v) 180(v) 37. CR ( 1) C 12 1.99901 -10.07043 195(v),140(v),139(v),202(g) 204(v),162(v),141(v) 38. CR ( 1) C 13 1.99944 -10.15644 149(v),202(v) 39. CR ( 1) O 14 1.99982 -18.89029 158(v) 40. LP ( 1) O 9 1.97942 -0.80575 197(v),108(v),200(v),109(v) 111(v),42(g),203(r),112(v) 41. LP ( 2) O 9 1.88683 -0.30618 200(v),197(v),203(r),111(v) 109(v),108(v),196(r),201(v) 112(v) 42. LP ( 3) O 9 1.44441 -0.28762 201(v),110(v),199(g),119(g) 116(v),126(g),113(v) 43. LP ( 1) O 10 1.98110 -0.80809 108(v),197(v),199(v),109(v) 111(v) 44. LP ( 2) O 10 1.89462 -0.30168 199(v),197(v),109(v),111(v) 108(v),112(v),42(r),198(r) 193(r),185(r) 45. LP ( 1) O 14 1.98383 -0.69303 158(v),205(v),209(v) 46. LP ( 2) O 14 1.89180 -0.26164 209(v),205(v),159(v),162(v) 178(r) 47. RY*( 1) C 1 0.00475 1.25418 48. RY*( 2) C 1 0.00283 0.67475 49. RY*( 3) C 1 0.00054 1.89640 50. RY*( 4) C 1 0.00045 0.68841 51. RY*( 5) C 1 0.00026 1.11372 52. RY*( 6) C 1 0.00011 2.34252 53. RY*( 7) C 1 0.00005 3.42061 54. RY*( 8) C 1 0.00001 1.78055 55. RY*( 9) C 1 0.00001 2.17875 56. RY*( 10) C 1 0.00001 2.76511 57. RY*( 1) C 2 0.00478 1.24757 58. RY*( 2) C 2 0.00288 0.67409 59. RY*( 3) C 2 0.00063 1.86881 60. RY*( 4) C 2 0.00036 0.72367 61. RY*( 5) C 2 0.00024 1.10290 62. RY*( 6) C 2 0.00011 2.33395 63. RY*( 7) C 2 0.00005 3.34894 64. RY*( 8) C 2 0.00001 2.48509 65. RY*( 9) C 2 0.00000 1.68287 66. RY*( 10) C 2 0.00001 2.62869 67. RY*( 1) C 3 0.00467 1.24339 68. RY*( 2) C 3 0.00283 0.73773 69. RY*( 3) C 3 0.00067 0.94013 70. RY*( 4) C 3 0.00060 1.55673 71. RY*( 5) C 3 0.00039 1.20474 72. RY*( 6) C 3 0.00011 2.26106 73. RY*( 7) C 3 0.00004 3.31687 74. RY*( 8) C 3 0.00005 2.15629 75. RY*( 9) C 3 0.00002 2.36756 76. RY*( 10) C 3 0.00001 2.57721 77. RY*( 1) C 4 0.00563 1.19021 78. RY*( 2) C 4 0.00478 1.02423 79. RY*( 3) C 4 0.00174 0.80946 80. RY*( 4) C 4 0.00073 1.78215 81. RY*( 5) C 4 0.00061 1.60777 82. RY*( 6) C 4 0.00038 1.84143 83. RY*( 7) C 4 0.00015 2.11077 84. RY*( 8) C 4 0.00011 2.35177 85. RY*( 9) C 4 0.00006 3.71375 86. RY*( 10) C 4 0.00002 2.65921 87. RY*( 1) C 5 0.00797 1.10759 88. RY*( 2) C 5 0.00600 1.16179 89. RY*( 3) C 5 0.00113 0.93944 90. RY*( 4) C 5 0.00105 0.99870 91. RY*( 5) C 5 0.00076 1.73860 92. RY*( 6) C 5 0.00028 2.39246 93. RY*( 7) C 5 0.00026 1.80031 94. RY*( 8) C 5 0.00021 2.26945 95. RY*( 9) C 5 0.00006 3.83964 96. RY*( 10) C 5 0.00002 2.52752 97. RY*( 1) C 6 0.00503 1.12166 98. RY*( 2) C 6 0.00367 0.84691 99. RY*( 3) C 6 0.00078 1.26841 100. RY*( 4) C 6 0.00050 1.27061 101. RY*( 5) C 6 0.00042 1.14011 102. RY*( 6) C 6 0.00009 2.34842 103. RY*( 7) C 6 0.00004 3.57167 104. RY*( 8) C 6 0.00005 2.23769 105. RY*( 9) C 6 0.00001 1.91174 106. RY*( 10) C 6 0.00001 2.62344 107. RY*( 1) H 7 0.00142 0.57548 108. RY*( 1) N 8 0.01604 1.12674 109. RY*( 2) N 8 0.00960 1.35812 110. RY*( 3) N 8 0.00861 1.97765 111. RY*( 4) N 8 0.00332 2.24039 112. RY*( 5) N 8 0.00290 2.45781 113. RY*( 6) N 8 0.00132 1.62732 114. RY*( 7) N 8 0.00028 2.73275 115. RY*( 8) N 8 0.00018 1.79760 116. RY*( 9) N 8 0.00008 0.99422 117. RY*( 10) N 8 0.00001 2.51283 118. RY*( 1) O 9 0.00254 1.15566 119. RY*( 2) O 9 0.00194 1.00316 120. RY*( 3) O 9 0.00149 1.76665 121. RY*( 4) O 9 0.00020 1.17089 122. RY*( 5) O 9 0.00004 2.69726 123. RY*( 6) O 9 0.00003 2.08088 124. RY*( 7) O 9 0.00001 2.16642 125. RY*( 8) O 9 0.00001 2.95485 126. RY*( 9) O 9 0.00000 2.00209 127. RY*( 10) O 9 0.00001 2.10955 128. RY*( 1) O 10 0.00246 1.12018 129. RY*( 2) O 10 0.00234 0.98615 130. RY*( 3) O 10 0.00141 1.74659 131. RY*( 4) O 10 0.00011 1.14932 132. RY*( 5) O 10 0.00004 2.91939 133. RY*( 6) O 10 0.00004 1.82474 134. RY*( 7) O 10 0.00000 2.17347 135. RY*( 8) O 10 0.00001 2.17225 136. RY*( 9) O 10 0.00001 2.50724 137. RY*( 10) O 10 0.00000 2.33780 138. RY*( 1) C 11 0.00436 1.12784 139. RY*( 2) C 11 0.00401 0.74016 140. RY*( 3) C 11 0.00115 0.82567 141. RY*( 4) C 11 0.00057 1.39477 142. RY*( 5) C 11 0.00026 1.62328 143. RY*( 6) C 11 0.00023 2.17612 144. RY*( 7) C 11 0.00004 3.77523 145. RY*( 8) C 11 0.00003 2.11385 146. RY*( 9) C 11 0.00003 2.34903 147. RY*( 10) C 11 0.00001 2.29602 148. RY*( 1) C 12 0.00544 1.05234 149. RY*( 2) C 12 0.00384 0.85681 150. RY*( 3) C 12 0.00092 1.08521 151. RY*( 4) C 12 0.00052 1.04186 152. RY*( 5) C 12 0.00014 1.63844 153. RY*( 6) C 12 0.00008 2.58616 154. RY*( 7) C 12 0.00004 3.54547 155. RY*( 8) C 12 0.00002 2.13212 156. RY*( 9) C 12 0.00002 2.46776 157. RY*( 10) C 12 0.00000 1.77924 158. RY*( 1) C 13 0.01228 0.77577 159. RY*( 2) C 13 0.00374 2.05825 160. RY*( 3) C 13 0.00189 0.99350 161. RY*( 4) C 13 0.00106 2.09907 162. RY*( 5) C 13 0.00039 1.59665 163. RY*( 6) C 13 0.00009 0.95293 164. RY*( 7) C 13 0.00007 2.49095 165. RY*( 8) C 13 0.00001 2.76012 166. RY*( 9) C 13 0.00002 2.39910 167. RY*( 10) C 13 0.00001 2.02085 168. RY*( 1) O 14 0.00327 1.13943 169. RY*( 2) O 14 0.00046 1.09849 170. RY*( 3) O 14 0.00034 1.52050 171. RY*( 4) O 14 0.00006 2.47015 172. RY*( 5) O 14 0.00002 1.33202 173. RY*( 6) O 14 0.00000 1.93058 174. RY*( 7) O 14 0.00001 2.03281 175. RY*( 8) O 14 0.00000 1.88798 176. RY*( 9) O 14 0.00001 3.29108 177. RY*( 10) O 14 0.00000 1.78780 178. RY*( 1) H 15 0.00293 0.67092 179. RY*( 1) H 16 0.00150 0.58004 180. RY*( 1) H 17 0.00135 0.59526 181. RY*( 1) H 18 0.00097 0.57874 182. RY*( 1) H 19 0.00076 0.53411 183. RY*( 1) H 20 0.00072 0.53404 184. BD*( 1) C 1 - C 2 0.01577 0.54531 185. BD*( 1) C 1 - C 6 0.01544 0.55326 186. BD*( 2) C 1 - C 6 0.29493 0.00352 189(v),194(v),50(g),100(g) 187. BD*( 1) C 1 - H 20 0.01200 0.45020 188. BD*( 1) C 2 - C 3 0.01508 0.54997 189. BD*( 2) C 2 - C 3 0.30425 0.00209 186(v),194(v),208(r),69(g) 60(g) 190. BD*( 1) C 2 - H 19 0.01167 0.44774 191. BD*( 1) C 3 - C 4 0.02234 0.52575 192. BD*( 1) C 3 - H 18 0.01194 0.44872 193. BD*( 1) C 4 - C 5 0.03091 0.52046 194. BD*( 2) C 4 - C 5 0.42093 -0.00912 189(v),186(v),203(v),201(v) 79(g),204(v),89(g),202(v) 99(v) 195. BD*( 1) C 4 - C 11 0.02623 0.43978 196. BD*( 1) C 5 - C 6 0.01999 0.53663 197. BD*( 1) C 5 - N 8 0.10331 0.26215 195(v),191(v),198(v),115(g) 185(v),94(g),90(g) 198. BD*( 1) C 6 - H 7 0.01420 0.45840 199. BD*( 1) N 8 - O 9 0.06012 0.39889 200. BD*( 1) N 8 - O 10 0.05780 0.40317 201. BD*( 2) N 8 - O 10 0.62552 -0.14121 42(v),194(v),110(g),129(g) 116(g),119(v),200(g),134(g) 202. BD*( 1) C 11 - C 12 0.01408 0.62802 203. BD*( 2) C 11 - C 12 0.08361 0.03028 204. BD*( 1) C 11 - H 17 0.01574 0.45810 205. BD*( 1) C 12 - C 13 0.05394 0.44719 206. BD*( 1) C 12 - H 16 0.01378 0.46444 207. BD*( 1) C 13 - O 14 0.00389 0.59706 208. BD*( 2) C 13 - O 14 0.11432 0.00661 203(v),189(r),163(g) 209. BD*( 1) C 13 - H 15 0.06221 0.40853 ------------------------------- Total Lewis 89.39586 ( 97.1694%) Valence non-Lewis 2.42399 ( 2.6348%) Rydberg non-Lewis 0.18015 ( 0.1958%) ------------------------------- Total unit 1 92.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C9H7N1O3\PLAMPKIN\03-Apr-2024\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\ C9H7O3N Z anti anti C1 S0 NBO\\0,1\C\C,1,1.395556762\C,2,1.393315348,1 ,120.222966\C,3,1.406932313,2,121.9353441,1,-0.82529952,0\C,4,1.411406 625,3,116.2461358,2,1.15381257,0\C,1,1.391044506,2,119.4844184,3,0.020 30639,0\H,6,1.082621207,1,121.6556,2,179.9032891,0\N,5,1.474212638,4,1 21.0551144,3,-179.1077274,0\O,8,1.232165509,5,118.089185,4,7.81619889, 0\O,8,1.229938243,5,117.7392295,4,-172.3715017,0\C,4,1.478644565,3,119 .1844568,2,177.0395151,0\C,11,1.348867843,4,126.0970627,3,48.89106523, 0\C,12,1.472618728,11,125.9329288,4,10.22050287,0\O,13,1.21858545,12,1 22.9247778,11,-175.8697995,0\H,13,1.109039811,12,116.3610152,11,5.6758 8281,0\H,12,1.08738234,11,119.289932,4,-173.9192281,0\H,11,1.08577618, 4,115.9459598,3,-128.3536398,0\H,3,1.084889709,2,119.7936103,1,177.236 9009,0\H,2,1.086091365,1,120.2591567,6,179.4163525,0\H,1,1.085471362,2 ,120.6499813,3,-179.8158066,0\\Version=ES64L-G16RevC.01\State=1-A\HF=- 627.4626615\RMSD=7.010e-09\Dipole=-1.6749397,0.8823178,-0.2314779\Quad rupole=7.7412887,0.4501002,-8.1913889,1.3575188,3.0023188,7.1699874\PG =C01 [X(C9H7N1O3)]\\@ The archive entry for this job was punched. SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 2 minutes 20.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 17.5 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 17:19:10 2024. -----Kestrel cluster job statistics----- Time info: real 0m18.508s user 2m13.032s sys 0m7.296s Disk space usage: 3.9M /scratch/305143.kestrel.chem.wisc.edu