Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/305155.kestrel.chem.wisc.edu/Gau-161532.inp" -scrdir="/scratch/305155.kestrel.chem.wisc.edu/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 161533. 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 - Twisted NBO --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 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 1.40291 B2 1.38097 B3 1.43197 B4 1.43962 B5 1.39201 B6 1.08225 B7 1.46875 B8 1.23573 B9 1.23268 B10 1.41348 B11 1.46265 B12 1.43828 B13 1.2361 B14 1.10722 B15 1.09188 B16 1.08472 B17 1.08561 B18 1.08618 B19 1.08525 A1 120.11638 A2 122.78955 A3 115.23828 A4 119.46005 A5 121.02505 A6 123.10626 A7 119.15604 A8 117.71808 A9 118.77135 A10 124.23019 A11 124.29506 A12 122.63043 A13 116.50381 A14 119.95162 A15 118.42513 A16 119.66386 A17 120.18883 A18 120.72284 D1 -0.17772 D2 0.16185 D3 -0.05785 D4 -179.81951 D5 -179.81171 D6 7.63349 D7 -172.79819 D8 179.39837 D9 -0.64445 D10 92.55473 D11 178.22492 D12 -2.24781 D13 -91.25167 D14 -179.50599 D15 179.85488 D16 179.93522 D17 179.88982 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 1.402913 3 6 0 1.194554 0.000000 2.095829 4 6 0 2.469378 -0.003734 1.443638 5 6 0 2.422763 -0.003844 0.004772 6 6 0 1.212023 0.001224 -0.684615 7 1 0 1.241579 0.004175 -1.766459 8 7 0 3.626427 -0.011450 -0.836864 9 8 0 4.731828 -0.161431 -0.305239 10 8 0 3.476771 0.125936 -2.052688 11 6 0 3.639337 0.009583 2.236701 12 6 0 3.641768 0.040788 3.699019 13 6 0 3.692416 -1.128866 4.534489 14 8 0 3.725210 -1.065590 5.768535 15 1 0 3.692773 -2.107012 4.015682 16 1 0 3.666258 0.997968 4.223822 17 1 0 4.601964 0.014899 1.736772 18 1 0 1.185982 0.002389 3.181399 19 1 0 -0.938868 0.000114 1.949102 20 1 0 -0.932931 -0.001794 -0.554438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402913 0.000000 3 C 2.412355 1.380975 0.000000 4 C 2.860408 2.469717 1.431972 0.000000 5 C 2.422770 2.797248 2.425083 1.439621 0.000000 6 C 1.392012 2.413871 2.780498 2.471928 1.393259 7 H 2.159146 3.403888 3.862576 3.436899 2.128971 8 N 3.721753 4.262359 3.809832 2.557247 1.468747 9 O 4.744410 5.033293 4.278258 2.863934 2.335107 10 O 4.039470 4.903567 4.736513 3.640872 2.315365 11 C 4.271732 3.733640 2.448856 1.413481 2.541995 12 C 5.191039 4.305373 2.925874 2.542287 3.890428 13 C 5.955658 4.971422 3.668885 3.509288 4.836944 14 O 6.949005 5.837065 4.585681 4.627028 6.003719 15 H 5.848228 4.990253 3.790308 3.540604 4.703577 16 H 5.681378 4.732327 3.410809 3.188315 4.511130 17 H 4.918808 4.614082 3.426307 2.152718 2.783720 18 H 3.395270 2.137655 1.085607 2.160314 3.408904 19 H 2.163440 1.086184 2.138462 3.445526 3.883426 20 H 1.085249 2.168315 3.398546 3.945634 3.401970 6 7 8 9 10 6 C 0.000000 7 H 1.082252 0.000000 8 N 2.419233 2.559666 0.000000 9 O 3.543926 3.787404 1.235731 0.000000 10 O 2.648823 2.256731 1.232680 2.170560 0.000000 11 C 3.798158 4.666321 3.073664 2.772046 4.294045 12 C 5.012133 5.969397 4.536210 4.154901 5.754703 13 C 5.887996 6.855095 5.486748 5.043736 6.709093 14 O 7.006950 8.005557 6.689714 6.222661 7.915364 15 H 5.717654 6.625602 5.286112 4.851316 6.469762 16 H 5.577591 6.538360 5.160528 4.795001 6.339631 17 H 4.165934 4.854372 2.752448 2.053720 3.954542 18 H 3.866102 4.948170 4.701319 4.975591 5.714774 19 H 3.400411 4.308104 5.348239 6.104502 5.960538 20 H 2.148903 2.489483 4.568108 5.672485 4.659028 11 12 13 14 15 11 C 0.000000 12 C 1.462654 0.000000 13 C 2.564900 1.438285 0.000000 14 O 3.692862 2.348176 1.236103 0.000000 15 H 2.765430 2.171617 1.107218 2.039144 0.000000 16 H 2.219523 1.091885 2.149563 2.578350 3.112061 17 H 1.084715 2.184733 3.156373 4.265122 3.243849 18 H 2.628965 2.510038 3.064768 3.779091 3.380770 19 H 4.587239 4.903681 5.422878 6.121879 5.492069 20 H 5.356885 6.246726 6.968594 7.925272 6.834843 16 17 18 19 20 16 H 0.000000 17 H 2.833264 0.000000 18 H 2.868727 3.708913 0.000000 19 H 5.232327 5.544918 2.456328 0.000000 20 H 6.706999 5.990408 4.294914 2.503548 0.000000 Stoichiometry C9H7NO3(3) 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 1.860914 2.302949 -0.135886 2 6 0 0.500954 2.600279 0.038096 3 6 0 -0.417298 1.580222 0.191029 4 6 0 -0.048692 0.196567 0.177952 5 6 0 1.355727 -0.062849 -0.003212 6 6 0 2.274573 0.973913 -0.151595 7 1 0 3.317586 0.715842 -0.281178 8 7 0 1.922150 -1.417253 -0.047611 9 8 0 1.158698 -2.388719 -0.068266 10 8 0 3.149914 -1.524785 -0.070677 11 6 0 -1.057177 -0.777855 0.355118 12 6 0 -2.471074 -0.469412 0.567518 13 6 0 -3.447019 -0.375478 -0.484799 14 8 0 -4.641633 -0.144151 -0.267233 15 1 0 -3.074295 -0.513928 -1.518162 16 1 0 -2.857527 -0.354567 1.582248 17 1 0 -0.770531 -1.824007 0.352379 18 1 0 -1.467544 1.818738 0.327542 19 1 0 0.165282 3.633182 0.053284 20 1 0 2.590692 3.096734 -0.258749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2593286 0.5097972 0.3714720 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 47 alpha electrons 45 beta electrons nuclear repulsion energy 716.8675521115 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= 4.08D-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. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 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 1 forward-backward iterations EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -627.391065083 A.U. after 25 cycles NFock= 25 Conv=0.55D-08 -V/T= 2.0091 = 0.0000 = 0.0000 = 1.0000 = 2.0437 S= 1.0145 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0437, after 2.0011 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) (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) Beta Orbitals: 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) 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) (A) The electronic state is 3-A. Alpha occ. eigenvalues -- -19.18628 -19.18522 -19.16029 -14.57791 -10.27771 Alpha occ. eigenvalues -- -10.27022 -10.24889 -10.24551 -10.23662 -10.23006 Alpha occ. eigenvalues -- -10.22921 -10.22865 -10.22754 -1.22895 -1.05453 Alpha occ. eigenvalues -- -1.04869 -0.90601 -0.83893 -0.82082 -0.77636 Alpha occ. eigenvalues -- -0.72384 -0.68323 -0.62994 -0.61066 -0.58663 Alpha occ. eigenvalues -- -0.55860 -0.53883 -0.52204 -0.52038 -0.50370 Alpha occ. eigenvalues -- -0.48474 -0.46607 -0.46288 -0.45232 -0.42070 Alpha occ. eigenvalues -- -0.41391 -0.40815 -0.40123 -0.38395 -0.32859 Alpha occ. eigenvalues -- -0.31567 -0.31421 -0.30040 -0.29447 -0.27288 Alpha occ. eigenvalues -- -0.25868 -0.21867 Alpha virt. eigenvalues -- -0.09091 -0.02219 -0.00996 0.00170 0.07297 Alpha virt. eigenvalues -- 0.11526 0.11849 0.12838 0.13048 0.15292 Alpha virt. eigenvalues -- 0.15600 0.16324 0.18245 0.21497 0.24040 Alpha virt. eigenvalues -- 0.24790 0.26442 0.28611 0.29956 0.33021 Alpha virt. eigenvalues -- 0.33940 0.36089 0.37529 0.45097 0.47042 Alpha virt. eigenvalues -- 0.48381 0.49604 0.50646 0.52025 0.53270 Alpha virt. eigenvalues -- 0.53865 0.54676 0.55941 0.56906 0.57669 Alpha virt. eigenvalues -- 0.57991 0.59267 0.59352 0.62038 0.62529 Alpha virt. eigenvalues -- 0.65335 0.66086 0.68178 0.70053 0.71277 Alpha virt. eigenvalues -- 0.73656 0.75417 0.78052 0.79282 0.79998 Alpha virt. eigenvalues -- 0.80246 0.81945 0.82310 0.84539 0.85066 Alpha virt. eigenvalues -- 0.86687 0.88319 0.89724 0.92256 0.93460 Alpha virt. eigenvalues -- 0.94138 0.95682 0.97289 0.98779 0.99151 Alpha virt. eigenvalues -- 1.02349 1.04242 1.05128 1.06488 1.09043 Alpha virt. eigenvalues -- 1.11136 1.14620 1.19368 1.20157 1.21313 Alpha virt. eigenvalues -- 1.24334 1.27485 1.28171 1.31489 1.33357 Alpha virt. eigenvalues -- 1.37407 1.38571 1.40810 1.41557 1.43508 Alpha virt. eigenvalues -- 1.45246 1.45951 1.48931 1.51974 1.54101 Alpha virt. eigenvalues -- 1.58801 1.65311 1.69310 1.70164 1.71291 Alpha virt. eigenvalues -- 1.71686 1.75665 1.76305 1.78447 1.80117 Alpha virt. eigenvalues -- 1.80435 1.82307 1.82424 1.86414 1.87920 Alpha virt. eigenvalues -- 1.89311 1.91833 1.92386 1.95407 1.97123 Alpha virt. eigenvalues -- 1.98340 2.01312 2.03489 2.05593 2.10810 Alpha virt. eigenvalues -- 2.11483 2.12978 2.14378 2.15026 2.18674 Alpha virt. eigenvalues -- 2.20553 2.23426 2.26839 2.30814 2.34344 Alpha virt. eigenvalues -- 2.36160 2.39700 2.44024 2.49179 2.52120 Alpha virt. eigenvalues -- 2.56418 2.56469 2.57729 2.60757 2.62413 Alpha virt. eigenvalues -- 2.66893 2.69631 2.71931 2.75280 2.82455 Alpha virt. eigenvalues -- 2.83202 2.86939 2.90103 2.91479 2.94346 Alpha virt. eigenvalues -- 2.99831 3.05586 3.23925 3.38123 3.73638 Alpha virt. eigenvalues -- 3.80897 3.92362 3.98711 4.04639 4.07258 Alpha virt. eigenvalues -- 4.09350 4.11723 4.23294 4.33223 4.37007 Alpha virt. eigenvalues -- 4.40798 4.70592 Beta occ. eigenvalues -- -19.18588 -19.18383 -19.15135 -14.57807 -10.27912 Beta occ. eigenvalues -- -10.26720 -10.25059 -10.23531 -10.23013 -10.22915 Beta occ. eigenvalues -- -10.22770 -10.22668 -10.22566 -1.22788 -1.05279 Beta occ. eigenvalues -- -1.03182 -0.90137 -0.82030 -0.81628 -0.76069 Beta occ. eigenvalues -- -0.71804 -0.67144 -0.62470 -0.60634 -0.57809 Beta occ. eigenvalues -- -0.55355 -0.53519 -0.52034 -0.51689 -0.49813 Beta occ. eigenvalues -- -0.47964 -0.46027 -0.45212 -0.44299 -0.41186 Beta occ. eigenvalues -- -0.40060 -0.39918 -0.38283 -0.37456 -0.31436 Beta occ. eigenvalues -- -0.31181 -0.30272 -0.29376 -0.28678 -0.26192 Beta virt. eigenvalues -- -0.13464 -0.13224 -0.07850 -0.00984 0.00641 Beta virt. eigenvalues -- 0.03347 0.07559 0.11946 0.12281 0.13308 Beta virt. eigenvalues -- 0.13692 0.16063 0.16489 0.16750 0.18513 Beta virt. eigenvalues -- 0.22483 0.24394 0.25171 0.26702 0.29307 Beta virt. eigenvalues -- 0.30365 0.34054 0.34806 0.36966 0.37939 Beta virt. eigenvalues -- 0.45539 0.48033 0.48779 0.50170 0.51199 Beta virt. eigenvalues -- 0.53615 0.53827 0.54948 0.55267 0.56523 Beta virt. eigenvalues -- 0.57210 0.57771 0.58202 0.59638 0.61270 Beta virt. eigenvalues -- 0.63334 0.63414 0.65665 0.66831 0.70017 Beta virt. eigenvalues -- 0.70185 0.72137 0.74617 0.75700 0.78478 Beta virt. eigenvalues -- 0.79580 0.80304 0.80554 0.82111 0.82581 Beta virt. eigenvalues -- 0.84932 0.85891 0.87390 0.88552 0.90068 Beta virt. eigenvalues -- 0.92710 0.93817 0.94824 0.96339 0.98875 Beta virt. eigenvalues -- 0.99223 1.00359 1.02824 1.04787 1.05495 Beta virt. eigenvalues -- 1.06893 1.09445 1.11590 1.15055 1.19608 Beta virt. eigenvalues -- 1.21017 1.21996 1.24932 1.28102 1.28470 Beta virt. eigenvalues -- 1.32349 1.34822 1.38093 1.39875 1.41457 Beta virt. eigenvalues -- 1.41838 1.43782 1.45529 1.46569 1.49476 Beta virt. eigenvalues -- 1.52494 1.54548 1.59580 1.65529 1.69746 Beta virt. eigenvalues -- 1.71353 1.72223 1.73544 1.76471 1.78033 Beta virt. eigenvalues -- 1.80160 1.80710 1.81669 1.82856 1.84201 Beta virt. eigenvalues -- 1.87612 1.89496 1.89651 1.92673 1.93604 Beta virt. eigenvalues -- 1.95824 1.98117 1.98854 2.02641 2.04522 Beta virt. eigenvalues -- 2.06333 2.11331 2.12082 2.13252 2.14883 Beta virt. eigenvalues -- 2.15816 2.19970 2.21365 2.24124 2.27360 Beta virt. eigenvalues -- 2.32419 2.35379 2.37633 2.40917 2.44623 Beta virt. eigenvalues -- 2.50676 2.52834 2.56958 2.57427 2.58412 Beta virt. eigenvalues -- 2.61062 2.63023 2.67216 2.70052 2.72325 Beta virt. eigenvalues -- 2.76322 2.82869 2.83585 2.87122 2.90295 Beta virt. eigenvalues -- 2.92052 2.94802 3.00434 3.05677 3.24207 Beta virt. eigenvalues -- 3.38303 3.73820 3.82213 3.92425 3.98970 Beta virt. eigenvalues -- 4.04959 4.07837 4.09727 4.11934 4.24538 Beta virt. eigenvalues -- 4.33695 4.38030 4.42344 4.71012 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18628 -19.18522 -19.16029 -14.57791 -10.27771 1 1 C 1S 0.00001 0.00001 -0.00000 0.00000 -0.00000 2 2S 0.00004 0.00004 -0.00000 0.00003 -0.00001 3 2PX -0.00000 0.00002 0.00000 0.00001 -0.00001 4 2PY -0.00001 -0.00002 -0.00000 0.00001 -0.00000 5 2PZ -0.00000 -0.00001 -0.00000 -0.00000 0.00000 6 3S -0.00003 -0.00033 0.00019 -0.00072 0.00035 7 3PX 0.00012 -0.00109 -0.00000 0.00002 -0.00031 8 3PY 0.00007 0.00042 -0.00010 0.00035 0.00009 9 3PZ -0.00001 0.00017 0.00001 -0.00002 0.00001 10 4XX 0.00000 0.00001 -0.00000 0.00000 0.00001 11 4YY -0.00000 -0.00001 0.00000 0.00000 -0.00000 12 4ZZ 0.00002 0.00003 -0.00000 0.00001 -0.00000 13 4XY -0.00001 0.00002 -0.00000 -0.00001 0.00000 14 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00000 0.00000 -0.00000 -0.00000 0.00001 17 2S -0.00001 0.00002 -0.00000 -0.00002 0.00002 18 2PX 0.00001 -0.00001 0.00000 -0.00000 0.00001 19 2PY 0.00001 0.00000 0.00000 0.00000 -0.00001 20 2PZ -0.00000 0.00000 0.00000 0.00000 -0.00001 21 3S -0.00033 -0.00045 -0.00017 0.00036 -0.00012 22 3PX 0.00013 -0.00057 0.00003 0.00001 -0.00059 23 3PY 0.00009 -0.00010 0.00009 -0.00026 0.00032 24 3PZ -0.00001 0.00007 -0.00002 0.00001 0.00013 25 4XX 0.00000 -0.00001 0.00000 -0.00000 0.00000 26 4YY 0.00000 0.00001 -0.00000 -0.00000 -0.00001 27 4ZZ -0.00000 0.00001 -0.00000 -0.00001 0.00001 28 4XY -0.00000 0.00001 0.00000 0.00000 0.00001 29 4XZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 30 4YZ -0.00000 -0.00000 0.00000 -0.00000 -0.00001 31 3 C 1S -0.00000 0.00001 0.00000 0.00001 -0.00000 32 2S 0.00000 0.00002 0.00000 0.00003 -0.00003 33 2PX 0.00002 0.00002 -0.00001 -0.00001 -0.00004 34 2PY -0.00002 -0.00001 0.00001 0.00001 0.00002 35 2PZ 0.00000 -0.00000 -0.00000 0.00000 0.00004 36 3S 0.00038 0.00035 -0.00018 -0.00058 0.00072 37 3PX 0.00066 -0.00015 0.00032 -0.00030 0.00053 38 3PY 0.00019 -0.00051 0.00015 0.00008 -0.00116 39 3PZ -0.00011 0.00004 -0.00001 0.00004 -0.00016 40 4XX 0.00001 -0.00000 0.00002 -0.00000 -0.00000 41 4YY -0.00002 0.00001 -0.00000 0.00000 0.00006 42 4ZZ 0.00000 0.00002 0.00001 0.00001 0.00001 43 4XY -0.00003 -0.00000 -0.00001 0.00001 -0.00003 44 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00001 45 4YZ 0.00001 0.00000 -0.00000 -0.00000 0.00000 46 4 C 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00002 47 2S 0.00000 -0.00004 -0.00001 0.00001 0.00010 48 2PX 0.00001 0.00005 0.00003 -0.00000 -0.00004 49 2PY 0.00001 0.00000 0.00000 -0.00003 0.00001 50 2PZ -0.00001 -0.00001 -0.00000 0.00000 -0.00000 51 3S -0.00067 0.00126 -0.00007 0.00071 -0.00096 52 3PX -0.00281 0.00057 -0.00103 0.00054 0.00130 53 3PY -0.00108 -0.00137 0.00000 0.00045 -0.00107 54 3PZ 0.00044 -0.00005 0.00006 -0.00008 -0.00002 55 4XX -0.00004 0.00005 -0.00001 -0.00003 0.00002 56 4YY 0.00007 0.00001 -0.00001 -0.00002 -0.00002 57 4ZZ 0.00001 0.00001 -0.00001 0.00000 0.00004 58 4XY 0.00005 -0.00002 -0.00000 0.00001 0.00002 59 4XZ 0.00001 -0.00001 0.00001 0.00000 -0.00001 60 4YZ -0.00001 0.00000 0.00001 -0.00000 0.00000 61 5 C 1S -0.00002 -0.00002 -0.00001 0.00002 0.00000 62 2S -0.00002 -0.00001 -0.00004 0.00006 0.00003 63 2PX 0.00003 -0.00005 -0.00000 0.00011 0.00000 64 2PY 0.00001 -0.00000 -0.00000 -0.00025 0.00000 65 2PZ -0.00001 0.00001 0.00000 -0.00001 0.00000 66 3S 0.00114 0.00125 0.00068 -0.00091 -0.00049 67 3PX -0.00289 0.00279 -0.00055 0.00055 0.00077 68 3PY 0.00108 0.00284 0.00029 -0.00041 0.00002 69 3PZ 0.00031 -0.00035 0.00008 -0.00006 -0.00015 70 4XX -0.00001 -0.00008 0.00001 0.00007 -0.00002 71 4YY -0.00017 -0.00010 -0.00000 0.00027 0.00001 72 4ZZ -0.00004 -0.00004 -0.00001 0.00000 0.00001 73 4XY 0.00001 0.00013 -0.00000 -0.00011 -0.00000 74 4XZ -0.00001 -0.00000 -0.00001 -0.00001 0.00001 75 4YZ 0.00000 -0.00002 0.00000 0.00001 -0.00000 76 6 C 1S 0.00001 0.00002 0.00000 -0.00000 0.00000 77 2S 0.00004 0.00013 0.00001 0.00004 0.00001 78 2PX 0.00000 0.00001 0.00000 0.00001 -0.00000 79 2PY -0.00004 -0.00003 0.00001 -0.00001 -0.00000 80 2PZ 0.00001 0.00001 -0.00000 -0.00000 -0.00000 81 3S 0.00049 -0.00225 -0.00013 0.00044 -0.00026 82 3PX 0.00009 0.00175 0.00016 -0.00042 0.00007 83 3PY -0.00034 0.00215 -0.00017 0.00059 0.00029 84 3PZ -0.00001 -0.00037 -0.00002 0.00004 0.00001 85 4XX -0.00001 -0.00006 -0.00000 -0.00002 0.00000 86 4YY 0.00001 -0.00002 0.00000 -0.00007 -0.00001 87 4ZZ 0.00002 0.00004 0.00000 -0.00000 0.00001 88 4XY 0.00001 -0.00008 -0.00000 -0.00001 -0.00000 89 4XZ 0.00000 0.00002 0.00000 0.00000 -0.00000 90 4YZ -0.00000 0.00002 0.00000 0.00000 0.00000 91 7 H 1S -0.00001 0.00010 -0.00001 0.00005 0.00001 92 2S -0.00006 -0.00092 -0.00006 0.00016 0.00001 93 8 N 1S 0.00004 0.00004 -0.00000 0.99283 0.00001 94 2S 0.00042 0.00044 -0.00002 0.03440 0.00002 95 2PX -0.00014 0.00022 -0.00000 0.00018 0.00000 96 2PY -0.00022 -0.00005 -0.00000 -0.00044 0.00001 97 2PZ -0.00000 -0.00001 0.00000 -0.00002 -0.00000 98 3S -0.00169 -0.00242 0.00021 0.00278 -0.00017 99 3PX 0.00293 -0.00456 0.00009 -0.00022 -0.00005 100 3PY 0.00321 0.00023 0.00013 0.00024 -0.00014 101 3PZ -0.00003 0.00015 -0.00001 0.00002 0.00002 102 4XX -0.00019 -0.00087 -0.00000 -0.00794 0.00001 103 4YY -0.00034 0.00024 -0.00001 -0.00814 0.00001 104 4ZZ 0.00008 0.00010 -0.00001 -0.00809 0.00002 105 4XY 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-0.00000 0.00000 0.00000 0.00000 -0.00000 203 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 204 18 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 205 2S 0.00002 0.00000 -0.00000 0.00000 0.00000 206 19 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 207 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 208 20 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 209 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 196 197 198 199 200 196 4XZ 0.00154 197 4YZ 0.00000 0.00011 198 15 H 1S 0.00004 0.00000 0.22052 199 2S -0.00020 -0.00001 0.12375 0.20540 200 16 H 1S -0.00000 -0.00000 0.00000 0.00034 0.21126 201 2S 0.00001 -0.00000 0.00037 0.00502 0.09689 202 17 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 203 2S 0.00000 -0.00000 0.00002 0.00028 0.00013 204 18 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 205 2S 0.00000 -0.00000 0.00000 0.00023 -0.00004 206 19 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 207 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 208 20 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 209 2S -0.00000 -0.00000 0.00000 -0.00000 0.00000 201 202 203 204 205 201 2S 0.12531 202 17 H 1S 0.00016 0.20747 203 2S 0.00131 0.08117 0.10030 204 18 H 1S -0.00000 0.00000 0.00000 0.21655 205 2S 0.00015 0.00002 0.00019 0.10376 0.13979 206 19 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00081 207 2S 0.00000 0.00000 0.00000 -0.00084 -0.00336 208 20 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 209 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00016 206 207 208 209 206 19 H 1S 0.21633 207 2S 0.10535 0.13485 208 20 H 1S -0.00001 -0.00071 0.21593 209 2S -0.00071 -0.00308 0.10462 0.13362 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99190 0.99593 0.99597 -0.00004 2 2S 0.71182 0.35874 0.35308 0.00566 3 2PX 0.75596 0.38176 0.37420 0.00757 4 2PY 0.75797 0.38128 0.37669 0.00460 5 2PZ 0.56252 0.33982 0.22270 0.11712 6 3S 0.53023 0.27574 0.25449 0.02125 7 3PX 0.18780 0.09728 0.09053 0.00675 8 3PY 0.21705 0.11101 0.10604 0.00497 9 3PZ 0.41287 0.24615 0.16672 0.07943 10 4XX 0.00492 0.00165 0.00328 -0.00163 11 4YY 0.00680 0.00255 0.00425 -0.00170 12 4ZZ -0.02381 -0.01068 -0.01314 0.00246 13 4XY 0.01432 0.00715 0.00717 -0.00003 14 4XZ 0.00413 0.00189 0.00224 -0.00035 15 4YZ 0.00392 0.00184 0.00208 -0.00025 16 2 C 1S 1.99192 0.99597 0.99596 0.00001 17 2S 0.71446 0.35530 0.35916 -0.00385 18 2PX 0.76043 0.37685 0.38358 -0.00672 19 2PY 0.76269 0.37937 0.38331 -0.00394 20 2PZ 0.55173 0.25313 0.29860 -0.04547 21 3S 0.51396 0.24971 0.26425 -0.01454 22 3PX 0.17296 0.08254 0.09042 -0.00787 23 3PY 0.22222 0.10792 0.11430 -0.00638 24 3PZ 0.40398 0.18407 0.21991 -0.03584 25 4XX 0.00074 0.00064 0.00009 0.00055 26 4YY 0.01287 0.00676 0.00611 0.00066 27 4ZZ -0.02396 -0.01236 -0.01161 -0.00075 28 4XY 0.01203 0.00605 0.00598 0.00007 29 4XZ 0.00587 0.00400 0.00187 0.00213 30 4YZ 0.00272 0.00155 0.00117 0.00038 31 3 C 1S 1.99191 0.99594 0.99597 -0.00003 32 2S 0.71194 0.35913 0.35281 0.00632 33 2PX 0.75815 0.38547 0.37268 0.01279 34 2PY 0.74926 0.37779 0.37147 0.00633 35 2PZ 0.56384 0.33795 0.22588 0.11207 36 3S 0.54267 0.28298 0.25969 0.02329 37 3PX 0.25456 0.13022 0.12434 0.00588 38 3PY 0.20206 0.10547 0.09658 0.00889 39 3PZ 0.41685 0.24472 0.17213 0.07259 40 4XX 0.01342 0.00600 0.00742 -0.00142 41 4YY 0.00238 0.00042 0.00196 -0.00153 42 4ZZ -0.02396 -0.01084 -0.01312 0.00227 43 4XY 0.01055 0.00524 0.00531 -0.00006 44 4XZ 0.00251 0.00120 0.00130 -0.00010 45 4YZ 0.00555 0.00242 0.00312 -0.00070 46 4 C 1S 1.99193 0.99598 0.99595 0.00003 47 2S 0.71556 0.35622 0.35934 -0.00312 48 2PX 0.73952 0.36778 0.37175 -0.00397 49 2PY 0.76278 0.37942 0.38337 -0.00395 50 2PZ 0.57580 0.25643 0.31937 -0.06295 51 3S 0.45661 0.21966 0.23696 -0.01730 52 3PX 0.09078 0.03604 0.05475 -0.01871 53 3PY 0.08075 0.03322 0.04753 -0.01431 54 3PZ 0.39258 0.17116 0.22142 -0.05026 55 4XX 0.00439 0.00243 0.00196 0.00047 56 4YY 0.00225 0.00130 0.00095 0.00035 57 4ZZ -0.02339 -0.01219 -0.01121 -0.00098 58 4XY 0.01157 0.00590 0.00566 0.00024 59 4XZ 0.00699 0.00497 0.00202 0.00294 60 4YZ 0.00624 0.00474 0.00150 0.00325 61 5 C 1S 1.99183 0.99590 0.99593 -0.00003 62 2S 0.71674 0.36135 0.35539 0.00597 63 2PX 0.76190 0.38451 0.37739 0.00712 64 2PY 0.65822 0.33103 0.32719 0.00384 65 2PZ 0.64474 0.37586 0.26888 0.10698 66 3S 0.45348 0.23560 0.21788 0.01772 67 3PX 0.09147 0.04968 0.04178 0.00790 68 3PY 0.03103 0.01782 0.01322 0.00460 69 3PZ 0.42260 0.24001 0.18259 0.05742 70 4XX 0.00542 0.00202 0.00340 -0.00138 71 4YY 0.00727 0.00295 0.00432 -0.00137 72 4ZZ -0.02301 -0.01049 -0.01251 0.00202 73 4XY 0.01577 0.00790 0.00787 0.00004 74 4XZ 0.00629 0.00275 0.00354 -0.00079 75 4YZ 0.00507 0.00250 0.00257 -0.00008 76 6 C 1S 1.99192 0.99596 0.99596 0.00001 77 2S 0.71546 0.35609 0.35937 -0.00328 78 2PX 0.77012 0.38333 0.38679 -0.00347 79 2PY 0.76661 0.38039 0.38622 -0.00582 80 2PZ 0.54581 0.25428 0.29152 -0.03724 81 3S 0.52228 0.25534 0.26694 -0.01161 82 3PX 0.24472 0.11997 0.12475 -0.00479 83 3PY 0.18745 0.09016 0.09729 -0.00714 84 3PZ 0.39291 0.18123 0.21168 -0.03045 85 4XX 0.01147 0.00596 0.00552 0.00044 86 4YY 0.00112 0.00075 0.00037 0.00038 87 4ZZ -0.02403 -0.01234 -0.01168 -0.00066 88 4XY 0.01254 0.00630 0.00624 0.00005 89 4XZ 0.00274 0.00145 0.00128 0.00017 90 4YZ 0.00685 0.00462 0.00223 0.00239 91 7 H 1S 0.52325 0.26239 0.26086 0.00152 92 2S 0.28261 0.14235 0.14025 0.00210 93 8 N 1S 1.99198 0.99599 0.99599 -0.00000 94 2S 0.81917 0.40920 0.40997 -0.00077 95 2PX 0.81273 0.40577 0.40697 -0.00120 96 2PY 0.83635 0.41675 0.41961 -0.00286 97 2PZ 0.74199 0.37122 0.37077 0.00045 98 3S 0.62599 0.31162 0.31438 -0.00276 99 3PX 0.06201 0.03041 0.03160 -0.00119 100 3PY 0.20843 0.10331 0.10512 -0.00182 101 3PZ 0.41448 0.20725 0.20723 0.00002 102 4XX 0.02482 0.01239 0.01243 -0.00004 103 4YY 0.01898 0.00945 0.00953 -0.00008 104 4ZZ -0.02666 -0.01326 -0.01339 0.00013 105 4XY 0.05100 0.02548 0.02552 -0.00004 106 4XZ 0.03086 0.01559 0.01527 0.00032 107 4YZ 0.01423 0.00791 0.00632 0.00159 108 9 O 1S 1.99270 0.99635 0.99635 -0.00000 109 2S 0.92324 0.46189 0.46135 0.00054 110 2PX 1.01952 0.51110 0.50841 0.00269 111 2PY 0.93150 0.46611 0.46539 0.00072 112 2PZ 0.88692 0.44702 0.43990 0.00713 113 3S 1.07372 0.53669 0.53703 -0.00034 114 3PX 0.54005 0.26996 0.27009 -0.00013 115 3PY 0.47078 0.23528 0.23550 -0.00022 116 3PZ 0.56127 0.28260 0.27867 0.00393 117 4XX -0.00526 -0.00265 -0.00261 -0.00003 118 4YY 0.00068 0.00031 0.00037 -0.00007 119 4ZZ -0.01076 -0.00530 -0.00547 0.00017 120 4XY 0.01343 0.00671 0.00672 -0.00000 121 4XZ 0.00403 0.00202 0.00202 0.00000 122 4YZ 0.00762 0.00380 0.00382 -0.00001 123 10 O 1S 1.99273 0.99636 0.99637 -0.00001 124 2S 0.92456 0.46297 0.46160 0.00137 125 2PX 0.78833 0.39473 0.39360 0.00112 126 2PY 1.16256 0.58157 0.58098 0.00059 127 2PZ 0.88444 0.46003 0.42442 0.03561 128 3S 1.07277 0.53622 0.53655 -0.00033 129 3PX 0.33605 0.16799 0.16806 -0.00007 130 3PY 0.67105 0.33518 0.33588 -0.00070 131 3PZ 0.55139 0.28320 0.26819 0.01501 132 4XX 0.01538 0.00750 0.00788 -0.00038 133 4YY -0.01462 -0.00751 -0.00710 -0.00041 134 4ZZ -0.01054 -0.00484 -0.00570 0.00086 135 4XY 0.00774 0.00387 0.00388 -0.00001 136 4XZ 0.01155 0.00566 0.00589 -0.00023 137 4YZ 0.00035 0.00017 0.00018 -0.00000 138 11 C 1S 1.99188 0.99587 0.99601 -0.00014 139 2S 0.70853 0.36018 0.34834 0.01184 140 2PX 0.72754 0.36733 0.36021 0.00712 141 2PY 0.76875 0.38996 0.37879 0.01116 142 2PZ 0.55392 0.45140 0.10252 0.34888 143 3S 0.57937 0.31059 0.26877 0.04182 144 3PX 0.19808 0.10241 0.09567 0.00674 145 3PY 0.30321 0.14938 0.15383 -0.00445 146 3PZ 0.38825 0.30835 0.07990 0.22845 147 4XX 0.00346 -0.00078 0.00423 -0.00501 148 4YY 0.01278 0.00431 0.00847 -0.00416 149 4ZZ -0.02373 -0.00802 -0.01571 0.00769 150 4XY 0.01138 0.00796 0.00342 0.00454 151 4XZ 0.00458 0.00226 0.00232 -0.00005 152 4YZ 0.00222 0.00106 0.00116 -0.00010 153 12 C 1S 1.99209 0.99597 0.99612 -0.00016 154 2S 0.71734 0.36576 0.35158 0.01419 155 2PX 0.74453 0.37781 0.36672 0.01109 156 2PY 0.52587 0.46330 0.06257 0.40073 157 2PZ 0.74921 0.37979 0.36942 0.01037 158 3S 0.60474 0.32285 0.28189 0.04096 159 3PX 0.21466 0.11103 0.10363 0.00740 160 3PY 0.35368 0.30994 0.04374 0.26620 161 3PZ 0.25821 0.13143 0.12678 0.00465 162 4XX 0.00322 -0.00135 0.00458 -0.00593 163 4YY -0.02310 -0.00684 -0.01626 0.00942 164 4ZZ 0.00958 0.00181 0.00776 -0.00595 165 4XY 0.00432 0.00217 0.00215 0.00002 166 4XZ 0.01258 0.00873 0.00385 0.00488 167 4YZ 0.00178 0.00105 0.00073 0.00032 168 13 C 1S 1.99189 0.99596 0.99593 0.00004 169 2S 0.72721 0.36224 0.36497 -0.00273 170 2PX 0.72215 0.35822 0.36393 -0.00570 171 2PY 0.51125 0.23133 0.27992 -0.04859 172 2PZ 0.75150 0.37321 0.37829 -0.00507 173 3S 0.44470 0.21721 0.22749 -0.01028 174 3PX 0.08208 0.03602 0.04606 -0.01004 175 3PY 0.31959 0.14154 0.17805 -0.03651 176 3PZ 0.18309 0.08820 0.09489 -0.00668 177 4XX 0.01275 0.00658 0.00617 0.00040 178 4YY -0.02534 -0.01283 -0.01250 -0.00033 179 4ZZ 0.00577 0.00305 0.00272 0.00033 180 4XY 0.01391 0.01051 0.00340 0.00711 181 4XZ 0.03551 0.01777 0.01774 0.00004 182 4YZ 0.00366 0.00244 0.00122 0.00122 183 14 O 1S 1.99266 0.99629 0.99637 -0.00008 184 2S 0.91829 0.46359 0.45470 0.00889 185 2PX 0.92662 0.47159 0.45503 0.01656 186 2PY 0.77495 0.49587 0.27909 0.21678 187 2PZ 1.14358 0.57515 0.56843 0.00672 188 3S 1.02712 0.51194 0.51519 -0.00325 189 3PX 0.43812 0.22075 0.21737 0.00338 190 3PY 0.50070 0.30142 0.19928 0.10214 191 3PZ 0.67326 0.33566 0.33760 -0.00194 192 4XX 0.00193 -0.00023 0.00215 -0.00238 193 4YY -0.00638 -0.00052 -0.00587 0.00535 194 4ZZ -0.01385 -0.00821 -0.00564 -0.00257 195 4XY 0.00939 0.00418 0.00521 -0.00103 196 4XZ 0.00648 0.00323 0.00325 -0.00003 197 4YZ 0.00048 0.00025 0.00023 0.00001 198 15 H 1S 0.53369 0.26708 0.26661 0.00047 199 2S 0.34586 0.17502 0.17084 0.00417 200 16 H 1S 0.51954 0.26103 0.25851 0.00252 201 2S 0.29359 0.14221 0.15138 -0.00917 202 17 H 1S 0.51194 0.26112 0.25082 0.01030 203 2S 0.25941 0.12498 0.13443 -0.00945 204 18 H 1S 0.53087 0.26323 0.26764 -0.00441 205 2S 0.31257 0.15345 0.15911 -0.00566 206 19 H 1S 0.53104 0.26655 0.26449 0.00206 207 2S 0.31434 0.15859 0.15575 0.00284 208 20 H 1S 0.53059 0.26300 0.26759 -0.00459 209 2S 0.31331 0.15314 0.16017 -0.00703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925348 0.505469 -0.022849 -0.030774 -0.011476 0.476242 2 C 0.505469 4.876407 0.513249 -0.014701 -0.049998 -0.019793 3 C -0.022849 0.513249 5.071002 0.469279 -0.003204 -0.057217 4 C -0.030774 -0.014701 0.469279 4.712049 0.410346 -0.056125 5 C -0.011476 -0.049998 -0.003204 0.410346 5.069543 0.445646 6 C 0.476242 -0.019793 -0.057217 -0.056125 0.445646 5.083185 7 H -0.036172 0.004147 0.000274 0.004752 -0.026960 0.347033 8 N 0.004525 -0.000333 0.005110 -0.037514 0.172160 -0.055181 9 O -0.000041 0.000000 -0.000085 -0.021369 -0.068239 0.007992 10 O 0.001427 -0.000013 -0.000069 0.003446 -0.095226 -0.001253 11 C -0.000775 0.009746 -0.090387 0.465446 -0.060241 0.010826 12 C -0.000001 0.000553 -0.014041 -0.036536 0.004846 -0.000179 13 C 0.000000 0.000021 -0.000386 -0.003757 -0.000064 -0.000002 14 O 0.000000 -0.000000 -0.000057 0.000049 0.000001 -0.000000 15 H 0.000000 0.000004 0.000447 -0.000027 -0.000052 -0.000000 16 H -0.000001 0.000008 0.000669 -0.001446 -0.000125 0.000003 17 H 0.000002 -0.000171 0.005741 -0.015629 -0.007862 -0.000292 18 H 0.004745 -0.042219 0.356128 -0.037209 0.005785 0.000271 19 H -0.040068 0.361637 -0.036346 0.003340 0.000746 0.004047 20 H 0.362793 -0.039389 0.004438 0.000749 0.003201 -0.037241 7 8 9 10 11 12 1 C -0.036172 0.004525 -0.000041 0.001427 -0.000775 -0.000001 2 C 0.004147 -0.000333 0.000000 -0.000013 0.009746 0.000553 3 C 0.000274 0.005110 -0.000085 -0.000069 -0.090387 -0.014041 4 C 0.004752 -0.037514 -0.021369 0.003446 0.465446 -0.036536 5 C -0.026960 0.172160 -0.068239 -0.095226 -0.060241 0.004846 6 C 0.347033 -0.055181 0.007992 -0.001253 0.010826 -0.000179 7 H 0.509543 -0.014237 0.000274 0.022183 -0.000119 0.000001 8 N -0.014237 6.003116 0.267504 0.298746 -0.017284 0.000113 9 O 0.000274 0.267504 8.301842 -0.099739 -0.002839 0.001100 10 O 0.022183 0.298746 -0.099739 8.263919 0.000166 0.000003 11 C -0.000119 -0.017284 -0.002839 0.000166 5.391913 0.241122 12 C 0.000001 0.000113 0.001100 0.000003 0.241122 5.468641 13 C 0.000000 0.000001 0.000001 -0.000000 -0.014126 0.374157 14 O 0.000000 0.000000 0.000000 0.000000 0.004072 -0.063289 15 H 0.000000 -0.000001 0.000003 0.000000 0.012059 -0.120475 16 H -0.000000 -0.000000 -0.000004 -0.000000 -0.034412 0.338686 17 H -0.000008 -0.000231 0.023034 0.000168 0.334212 -0.039940 18 H 0.000012 -0.000049 -0.000001 0.000000 -0.018994 0.013941 19 H -0.000140 0.000004 -0.000000 0.000000 -0.000184 -0.000003 20 H -0.004721 -0.000072 0.000001 0.000000 0.000010 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 -0.000001 0.000002 0.004745 2 C 0.000021 -0.000000 0.000004 0.000008 -0.000171 -0.042219 3 C -0.000386 -0.000057 0.000447 0.000669 0.005741 0.356128 4 C -0.003757 0.000049 -0.000027 -0.001446 -0.015629 -0.037209 5 C -0.000064 0.000001 -0.000052 -0.000125 -0.007862 0.005785 6 C -0.000002 -0.000000 -0.000000 0.000003 -0.000292 0.000271 7 H 0.000000 0.000000 0.000000 -0.000000 -0.000008 0.000012 8 N 0.000001 0.000000 -0.000001 -0.000000 -0.000231 -0.000049 9 O 0.000001 0.000000 0.000003 -0.000004 0.023034 -0.000001 10 O -0.000000 0.000000 0.000000 -0.000000 0.000168 0.000000 11 C -0.014126 0.004072 0.012059 -0.034412 0.334212 -0.018994 12 C 0.374157 -0.063289 -0.120475 0.338686 -0.039940 0.013941 13 C 4.602693 0.489750 0.359587 -0.030033 0.000125 0.001741 14 O 0.489750 8.012464 -0.051685 0.002006 -0.000024 0.000052 15 H 0.359587 -0.051685 0.673413 0.005732 0.000303 0.000242 16 H -0.030033 0.002006 0.005732 0.530341 0.001600 0.000107 17 H 0.000125 -0.000024 0.000303 0.001600 0.470106 0.000214 18 H 0.001741 0.000052 0.000242 0.000107 0.000214 0.563867 19 H -0.000001 -0.000000 -0.000000 0.000000 0.000002 -0.005026 20 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000169 19 20 1 C -0.040068 0.362793 2 C 0.361637 -0.039389 3 C -0.036346 0.004438 4 C 0.003340 0.000749 5 C 0.000746 0.003201 6 C 0.004047 -0.037241 7 H -0.000140 -0.004721 8 N 0.000004 -0.000072 9 O -0.000000 0.000001 10 O 0.000000 0.000000 11 C -0.000184 0.000010 12 C -0.000003 0.000000 13 C -0.000001 0.000000 14 O -0.000000 0.000000 15 H -0.000000 -0.000000 16 H 0.000000 -0.000000 17 H 0.000002 -0.000000 18 H -0.005026 -0.000169 19 H 0.561879 -0.004502 20 H -0.004502 0.558797 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.266785 -0.013964 -0.010692 0.000903 -0.010947 0.014936 2 C -0.013964 -0.120136 0.010459 -0.000915 0.002314 -0.001789 3 C -0.010692 0.010459 0.271169 -0.010044 0.008116 -0.000561 4 C 0.000903 -0.000915 -0.010044 -0.131288 -0.007601 0.004141 5 C -0.010947 0.002314 0.008116 -0.007601 0.246475 -0.014718 6 C 0.014936 -0.001789 -0.000561 0.004141 -0.014718 -0.104587 7 H -0.000621 0.000001 0.000029 -0.000136 -0.000087 0.001023 8 N -0.000156 0.000016 0.000067 0.000087 0.011930 -0.000224 9 O 0.000005 -0.000002 -0.000047 0.002108 -0.005135 0.000024 10 O 0.000042 -0.000001 -0.000007 0.000024 -0.005004 0.001144 11 C 0.000354 -0.000621 -0.015326 -0.000167 -0.017385 -0.000181 12 C -0.000013 0.000327 -0.003005 -0.013755 0.000561 -0.000045 13 C -0.000001 0.000013 0.000317 0.000094 0.000008 -0.000000 14 O 0.000000 -0.000000 0.000016 0.000008 -0.000000 0.000000 15 H 0.000001 -0.000003 -0.000251 -0.000199 -0.000029 0.000001 16 H -0.000001 0.000006 0.000607 0.000215 0.000066 -0.000000 17 H -0.000006 0.000030 0.000293 -0.012481 0.001217 -0.000029 18 H -0.000057 0.000578 -0.003049 0.000786 0.000155 -0.000061 19 H -0.000714 0.001736 -0.001490 -0.000011 -0.000001 0.000000 20 H -0.000039 0.000381 -0.000003 -0.000038 0.000031 -0.000083 7 8 9 10 11 12 1 C -0.000621 -0.000156 0.000005 0.000042 0.000354 -0.000013 2 C 0.000001 0.000016 -0.000002 -0.000001 -0.000621 0.000327 3 C 0.000029 0.000067 -0.000047 -0.000007 -0.015326 -0.003005 4 C -0.000136 0.000087 0.002108 0.000024 -0.000167 -0.013755 5 C -0.000087 0.011930 -0.005135 -0.005004 -0.017385 0.000561 6 C 0.001023 -0.000224 0.000024 0.001144 -0.000181 -0.000045 7 H 0.003350 0.000240 -0.000004 -0.000237 -0.000001 0.000000 8 N 0.000240 -0.012166 0.000440 -0.008370 -0.000156 0.000012 9 O -0.000004 0.000440 0.017255 0.001409 -0.000398 0.000123 10 O -0.000237 -0.008370 0.001409 0.063397 0.000025 0.000000 11 C -0.000001 -0.000156 -0.000398 0.000025 0.755603 -0.064690 12 C 0.000000 0.000012 0.000123 0.000000 -0.064690 0.826282 13 C -0.000000 -0.000000 0.000000 -0.000000 -0.014883 0.039390 14 O -0.000000 -0.000000 -0.000000 -0.000000 0.000690 -0.017805 15 H 0.000000 -0.000001 0.000001 0.000000 0.006825 -0.002261 16 H 0.000000 0.000001 -0.000002 -0.000000 -0.009312 -0.001401 17 H 0.000001 0.000023 -0.001403 -0.000015 0.015018 -0.012430 18 H 0.000000 0.000001 -0.000001 -0.000000 -0.001065 0.006887 19 H 0.000001 -0.000000 -0.000000 -0.000000 -0.000001 0.000015 20 H 0.000064 0.000001 -0.000000 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000001 0.000000 0.000001 -0.000001 -0.000006 -0.000057 2 C 0.000013 -0.000000 -0.000003 0.000006 0.000030 0.000578 3 C 0.000317 0.000016 -0.000251 0.000607 0.000293 -0.003049 4 C 0.000094 0.000008 -0.000199 0.000215 -0.012481 0.000786 5 C 0.000008 -0.000000 -0.000029 0.000066 0.001217 0.000155 6 C -0.000000 0.000000 0.000001 -0.000000 -0.000029 -0.000061 7 H -0.000000 -0.000000 0.000000 0.000000 0.000001 0.000000 8 N -0.000000 -0.000000 -0.000001 0.000001 0.000023 0.000001 9 O 0.000000 -0.000000 0.000001 -0.000002 -0.001403 -0.000001 10 O -0.000000 -0.000000 0.000000 -0.000000 -0.000015 -0.000000 11 C -0.014883 0.000690 0.006825 -0.009312 0.015018 -0.001065 12 C 0.039390 -0.017805 -0.002261 -0.001401 -0.012430 0.006887 13 C -0.090129 -0.041152 -0.001069 -0.008967 -0.000278 -0.000154 14 O -0.041152 0.402391 0.002225 0.002299 0.000023 -0.000132 15 H -0.001069 0.002225 -0.001013 0.000449 -0.000024 -0.000010 16 H -0.008967 0.002299 0.000449 0.009419 -0.000094 0.000074 17 H -0.000278 0.000023 -0.000024 -0.000094 0.010942 0.000056 18 H -0.000154 -0.000132 -0.000010 0.000074 0.000056 -0.014284 19 H 0.000001 -0.000000 0.000000 0.000000 0.000000 0.000201 20 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000005 19 20 1 C -0.000714 -0.000039 2 C 0.001736 0.000381 3 C -0.001490 -0.000003 4 C -0.000011 -0.000038 5 C -0.000001 0.000031 6 C 0.000000 -0.000083 7 H 0.000001 0.000064 8 N -0.000000 0.000001 9 O -0.000000 -0.000000 10 O -0.000000 -0.000000 11 C -0.000001 0.000000 12 C 0.000015 0.000000 13 C 0.000001 0.000000 14 O -0.000000 -0.000000 15 H 0.000000 0.000000 16 H 0.000000 0.000000 17 H 0.000000 0.000000 18 H 0.000201 0.000005 19 H 0.005076 0.000083 20 H 0.000083 -0.012025 Mulliken charges and spin densities: 1 2 1 C -0.138393 0.245816 2 C -0.104623 -0.121570 3 C -0.201698 0.246598 4 C 0.185631 -0.168271 5 C 0.211173 0.209965 6 C -0.147961 -0.101009 7 H 0.194139 0.003623 8 N 0.373623 -0.008255 9 O -0.409433 0.014372 10 O -0.393759 0.052405 11 C -0.230210 0.654328 12 C -0.168698 0.758193 13 C 0.220295 -0.116809 14 O -0.393339 0.348563 15 H 0.120451 0.004642 16 H 0.186869 -0.006643 17 H 0.228650 0.000845 18 H 0.156561 -0.010069 19 H 0.154617 0.004895 20 H 0.156105 -0.011622 Sum of Mulliken charges = -0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.017712 0.234194 2 C 0.049994 -0.116675 3 C -0.045137 0.236529 4 C 0.185631 -0.168271 5 C 0.211173 0.209965 6 C 0.046178 -0.097385 8 N 0.373623 -0.008255 9 O -0.409433 0.014372 10 O -0.393759 0.052405 11 C -0.001560 0.655173 12 C 0.018171 0.751550 13 C 0.340746 -0.112167 14 O -0.393339 0.348563 Electronic spatial extent (au): = 2765.9271 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1597 Y= 3.8224 Z= 0.4370 Tot= 4.0183 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.3125 YY= -71.4640 ZZ= -72.0164 XY= 9.5272 XZ= -2.2102 YZ= -0.7095 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.0482 YY= 7.8003 ZZ= 7.2479 XY= 9.5272 XZ= -2.2102 YZ= -0.7095 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 104.6566 YYY= 24.2362 ZZZ= -1.1412 XYY= -8.9987 XXY= 18.6642 XXZ= 4.4668 XZZ= -4.3118 YZZ= -11.7902 YYZ= -0.1118 XYZ= -2.4616 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2981.5836 YYYY= -967.1326 ZZZZ= -113.7638 XXXY= 54.8543 XXXZ= -37.6760 YYYX= 27.6568 YYYZ= -3.9847 ZZZX= -0.1044 ZZZY= 1.5373 XXYY= -553.2517 XXZZ= -392.1928 YYZZ= -195.6629 XXYZ= -4.2550 YYXZ= -1.6141 ZZXY= -14.3930 N-N= 7.168675521115D+02 E-N=-2.896094221757D+03 KE= 6.217209777554D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.186275 29.029082 2 O -19.185216 29.029155 3 O -19.160293 29.024205 4 O -14.577912 21.965259 5 O -10.277715 15.884178 6 O -10.270216 15.879360 7 O -10.248895 15.883477 8 O -10.245515 15.874047 9 O -10.236617 15.874403 10 O -10.230063 15.876334 11 O -10.229212 15.872755 12 O -10.228649 15.883855 13 O -10.227535 15.884821 14 O -1.228947 2.504370 15 O -1.054530 2.818019 16 O -1.048694 2.673456 17 O -0.906008 1.549640 18 O -0.838929 1.565961 19 O -0.820822 1.790208 20 O -0.776356 1.664054 21 O -0.723838 1.892199 22 O -0.683230 1.687105 23 O -0.629937 1.555403 24 O -0.610665 1.865876 25 O -0.586632 1.391093 26 O -0.558602 1.940211 27 O -0.538832 1.717693 28 O -0.522041 1.512495 29 O -0.520378 2.021038 30 O -0.503700 1.752785 31 O -0.484735 1.424253 32 O -0.466068 1.460810 33 O -0.462875 1.471759 34 O -0.452325 1.696344 35 O -0.420701 1.769908 36 O -0.413913 1.671276 37 O -0.408153 1.058629 38 O -0.401232 1.553641 39 O -0.383955 1.478997 40 O -0.328591 1.391756 41 O -0.315666 2.290698 42 O -0.314213 2.255308 43 O -0.300398 1.695999 44 O -0.294471 2.108930 45 O -0.272879 2.227984 46 O -0.258684 1.721204 47 O -0.218667 1.396929 48 V -0.090906 2.199835 49 V -0.022195 1.591346 50 V -0.009956 1.756611 51 V 0.001696 1.823948 52 V 0.072968 1.202000 53 V 0.115259 1.081922 54 V 0.118488 1.339658 55 V 0.128385 1.581625 56 V 0.130485 1.767835 57 V 0.152920 1.460184 58 V 0.155995 1.422322 59 V 0.163236 1.222283 60 V 0.182451 1.883394 61 V 0.214971 2.078753 62 V 0.240405 2.108485 63 V 0.247903 1.704211 64 V 0.264420 2.241608 65 V 0.286108 2.793076 66 V 0.299556 1.803652 67 V 0.330206 2.225588 68 V 0.339405 1.898200 69 V 0.360887 1.773535 70 V 0.375287 2.579507 71 V 0.450972 2.535151 72 V 0.470424 1.968864 73 V 0.483805 2.281585 74 V 0.496038 2.039829 75 V 0.506459 1.938227 76 V 0.520247 2.033762 77 V 0.532700 2.140852 78 V 0.538654 2.074904 79 V 0.546756 2.501804 80 V 0.559407 2.312932 81 V 0.569056 2.439724 82 V 0.576690 2.136291 83 V 0.579910 1.929614 84 V 0.592670 2.201293 85 V 0.593524 2.170682 86 V 0.620379 2.201980 87 V 0.625293 2.182583 88 V 0.653351 3.078393 89 V 0.660864 2.299982 90 V 0.681783 2.351872 91 V 0.700532 2.568611 92 V 0.712767 2.349573 93 V 0.736562 2.295403 94 V 0.754171 2.896787 95 V 0.780520 2.565062 96 V 0.792817 2.589734 97 V 0.799983 2.485273 98 V 0.802463 2.652101 99 V 0.819451 2.606674 100 V 0.823105 2.559924 101 V 0.845392 2.653000 102 V 0.850661 2.543052 103 V 0.866872 2.566914 104 V 0.883194 2.578139 105 V 0.897240 2.498096 106 V 0.922559 2.662492 107 V 0.934601 3.023543 108 V 0.941383 2.650379 109 V 0.956823 2.998216 110 V 0.972889 3.029177 111 V 0.987795 3.157180 112 V 0.991508 2.605893 113 V 1.023492 2.634620 114 V 1.042421 2.437475 115 V 1.051279 2.407227 116 V 1.064881 2.753854 117 V 1.090428 2.729716 118 V 1.111356 2.384753 119 V 1.146199 2.401110 120 V 1.193679 2.915863 121 V 1.201570 2.451234 122 V 1.213128 2.529664 123 V 1.243337 2.616267 124 V 1.274847 2.659138 125 V 1.281713 2.630667 126 V 1.314894 2.677630 127 V 1.333570 2.590330 128 V 1.374070 2.606766 129 V 1.385706 2.624256 130 V 1.408102 2.628472 131 V 1.415573 2.612583 132 V 1.435079 2.696135 133 V 1.452456 2.699796 134 V 1.459515 2.686640 135 V 1.489314 2.793371 136 V 1.519737 2.793289 137 V 1.541009 2.877823 138 V 1.588008 2.754818 139 V 1.653107 3.239125 140 V 1.693104 2.914634 141 V 1.701636 3.095219 142 V 1.712909 3.031753 143 V 1.716860 3.027638 144 V 1.756647 3.145627 145 V 1.763049 2.956329 146 V 1.784474 2.984876 147 V 1.801167 3.050505 148 V 1.804345 2.915656 149 V 1.823067 3.102095 150 V 1.824240 3.000038 151 V 1.864135 3.243974 152 V 1.879199 3.329312 153 V 1.893111 3.390526 154 V 1.918333 3.380070 155 V 1.923856 3.313483 156 V 1.954071 3.230304 157 V 1.971234 3.258939 158 V 1.983405 3.523781 159 V 2.013124 3.613674 160 V 2.034892 3.562958 161 V 2.055925 3.704373 162 V 2.108104 3.547286 163 V 2.114834 3.426781 164 V 2.129781 3.583676 165 V 2.143776 3.496239 166 V 2.150259 3.630320 167 V 2.186739 3.551657 168 V 2.205528 3.506715 169 V 2.234264 3.581111 170 V 2.268388 3.566901 171 V 2.308136 3.713058 172 V 2.343442 3.705345 173 V 2.361598 3.948162 174 V 2.397004 3.930771 175 V 2.440237 3.973588 176 V 2.491791 4.152151 177 V 2.521199 3.905306 178 V 2.564176 3.874071 179 V 2.564688 3.928129 180 V 2.577294 4.175664 181 V 2.607573 4.170759 182 V 2.624126 4.310126 183 V 2.668934 4.144404 184 V 2.696309 4.292928 185 V 2.719306 4.465300 186 V 2.752803 4.511296 187 V 2.824551 4.622837 188 V 2.832024 4.628018 189 V 2.869386 4.975421 190 V 2.901034 5.064067 191 V 2.914789 4.827261 192 V 2.943457 4.974347 193 V 2.998313 4.844716 194 V 3.055858 4.847914 195 V 3.239252 5.201074 196 V 3.381232 5.268624 197 V 3.736376 10.200984 198 V 3.808972 10.344737 199 V 3.923625 10.198461 200 V 3.987108 10.543300 201 V 4.046386 10.189532 202 V 4.072582 10.240103 203 V 4.093504 10.186490 204 V 4.117230 10.222244 205 V 4.232935 10.244784 206 V 4.332229 10.163249 207 V 4.370075 10.246306 208 V 4.407982 10.103093 209 V 4.705924 10.422323 Orbital energies and kinetic energies (beta): 1 2 1 O -19.185877 29.029549 2 O -19.183826 29.030849 3 O -19.151354 29.035359 4 O -14.578069 21.965115 5 O -10.279122 15.881672 6 O -10.267205 15.884013 7 O -10.250589 15.880743 8 O -10.235308 15.890968 9 O -10.230127 15.878135 10 O -10.229154 15.877108 11 O -10.227695 15.889102 12 O -10.226680 15.884303 13 O -10.225664 15.884519 14 O -1.227878 2.503556 15 O -1.052790 2.813983 16 O -1.031816 2.622142 17 O -0.901371 1.548718 18 O -0.820303 1.559676 19 O -0.816284 1.793494 20 O -0.760694 1.656083 21 O -0.718040 1.928780 22 O -0.671444 1.629678 23 O -0.624699 1.556009 24 O -0.606343 1.903763 25 O -0.578090 1.405730 26 O -0.553548 1.901719 27 O -0.535195 1.726816 28 O -0.520341 1.821408 29 O -0.516887 1.754077 30 O -0.498128 1.709978 31 O -0.479644 1.421476 32 O -0.460269 1.340670 33 O -0.452118 1.537566 34 O -0.442990 1.742527 35 O -0.411860 1.719715 36 O -0.400596 1.444109 37 O -0.399185 1.078524 38 O -0.382827 1.488122 39 O -0.374555 1.581694 40 O -0.314359 2.127793 41 O -0.311812 2.377370 42 O -0.302718 1.427104 43 O -0.293765 2.325460 44 O -0.286782 1.479730 45 O -0.261916 2.245110 46 V -0.134644 1.591770 47 V -0.132237 1.526912 48 V -0.078503 2.004384 49 V -0.009844 1.738917 50 V 0.006413 1.563085 51 V 0.033468 1.802601 52 V 0.075590 1.173503 53 V 0.119459 1.234345 54 V 0.122811 1.135444 55 V 0.133085 1.561236 56 V 0.136922 1.789927 57 V 0.160629 1.498312 58 V 0.164890 1.247249 59 V 0.167499 1.331475 60 V 0.185128 1.877376 61 V 0.224829 1.989936 62 V 0.243939 2.129342 63 V 0.251708 1.768733 64 V 0.267024 2.371731 65 V 0.293067 2.605117 66 V 0.303649 1.904904 67 V 0.340536 2.189801 68 V 0.348064 1.907852 69 V 0.369665 1.826587 70 V 0.379389 2.597950 71 V 0.455394 2.532623 72 V 0.480329 1.994576 73 V 0.487786 2.264827 74 V 0.501703 2.014865 75 V 0.511994 1.916360 76 V 0.536146 2.024256 77 V 0.538271 2.216518 78 V 0.549484 2.333155 79 V 0.552671 2.228655 80 V 0.565235 2.407935 81 V 0.572096 2.445898 82 V 0.577706 2.136262 83 V 0.582018 1.931108 84 V 0.596385 2.187263 85 V 0.612702 2.208829 86 V 0.633342 2.243416 87 V 0.634136 2.254599 88 V 0.656653 2.951853 89 V 0.668313 2.492164 90 V 0.700173 2.380093 91 V 0.701849 2.571952 92 V 0.721372 2.350441 93 V 0.746169 2.284678 94 V 0.757003 2.892052 95 V 0.784781 2.556257 96 V 0.795802 2.619973 97 V 0.803036 2.605241 98 V 0.805538 2.512819 99 V 0.821114 2.608412 100 V 0.825811 2.561789 101 V 0.849325 2.673565 102 V 0.858909 2.549511 103 V 0.873902 2.571787 104 V 0.885515 2.583657 105 V 0.900677 2.511864 106 V 0.927103 2.654335 107 V 0.938170 2.953783 108 V 0.948241 2.660962 109 V 0.963394 2.914859 110 V 0.988753 2.896474 111 V 0.992225 3.021118 112 V 1.003588 3.136385 113 V 1.028237 2.633515 114 V 1.047872 2.429183 115 V 1.054947 2.383094 116 V 1.068931 2.793398 117 V 1.094445 2.740748 118 V 1.115900 2.389037 119 V 1.150546 2.403129 120 V 1.196078 2.932726 121 V 1.210170 2.428441 122 V 1.219955 2.533365 123 V 1.249315 2.637584 124 V 1.281024 2.595666 125 V 1.284703 2.658680 126 V 1.323492 2.701942 127 V 1.348224 2.568518 128 V 1.380925 2.646478 129 V 1.398746 2.585598 130 V 1.414567 2.631697 131 V 1.418382 2.608722 132 V 1.437816 2.698985 133 V 1.455294 2.691363 134 V 1.465691 2.691951 135 V 1.494764 2.797742 136 V 1.524939 2.792806 137 V 1.545480 2.884013 138 V 1.595805 2.747937 139 V 1.655291 3.244330 140 V 1.697464 2.890521 141 V 1.713535 3.151943 142 V 1.722234 3.016822 143 V 1.735440 3.061974 144 V 1.764715 3.122499 145 V 1.780334 2.964601 146 V 1.801597 3.035298 147 V 1.807104 2.916359 148 V 1.816691 3.009175 149 V 1.828565 3.111948 150 V 1.842008 2.982242 151 V 1.876121 3.237089 152 V 1.894962 3.378173 153 V 1.896511 3.349782 154 V 1.926733 3.367017 155 V 1.936035 3.345905 156 V 1.958243 3.257728 157 V 1.981170 3.316262 158 V 1.988541 3.463388 159 V 2.026408 3.579487 160 V 2.045225 3.544982 161 V 2.063325 3.715163 162 V 2.113306 3.550729 163 V 2.120824 3.437034 164 V 2.132518 3.585136 165 V 2.148830 3.552857 166 V 2.158159 3.555743 167 V 2.199703 3.542463 168 V 2.213652 3.506901 169 V 2.241241 3.595220 170 V 2.273604 3.566974 171 V 2.324187 3.739367 172 V 2.353792 3.693917 173 V 2.376327 3.949771 174 V 2.409174 3.936899 175 V 2.446228 3.959760 176 V 2.506756 4.086571 177 V 2.528337 3.951417 178 V 2.569575 3.907180 179 V 2.574272 4.019167 180 V 2.584115 4.044255 181 V 2.610624 4.168105 182 V 2.630230 4.297001 183 V 2.672163 4.130548 184 V 2.700515 4.308000 185 V 2.723246 4.448997 186 V 2.763223 4.510231 187 V 2.828694 4.628164 188 V 2.835849 4.633534 189 V 2.871218 4.982079 190 V 2.902953 5.056364 191 V 2.920520 4.812857 192 V 2.948019 4.984245 193 V 3.004339 4.840581 194 V 3.056774 4.848748 195 V 3.242070 5.198930 196 V 3.383031 5.268444 197 V 3.738196 10.201414 198 V 3.822134 10.352020 199 V 3.924249 10.198772 200 V 3.989697 10.553053 201 V 4.049595 10.188716 202 V 4.078373 10.225708 203 V 4.097267 10.181816 204 V 4.119343 10.222782 205 V 4.245377 10.242110 206 V 4.336945 10.166876 207 V 4.380300 10.262093 208 V 4.423438 10.098947 209 V 4.710123 10.420930 Total kinetic energy from orbitals= 6.217209777554D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02705 15.20351 5.42499 5.07134 2 C(13) -0.01791 -10.06790 -3.59248 -3.35829 3 C(13) 0.02965 16.66558 5.94669 5.55904 4 C(13) -0.00494 -2.77694 -0.99088 -0.92629 5 C(13) 0.02691 15.12653 5.39752 5.04567 6 C(13) -0.01493 -8.39286 -2.99478 -2.79956 7 H(1) 0.00122 2.73046 0.97430 0.91078 8 N(14) -0.00703 -1.13632 -0.40547 -0.37903 9 O(17) 0.00457 -1.38587 -0.49451 -0.46228 10 O(17) 0.00709 -2.15046 -0.76734 -0.71732 11 C(13) 0.05278 29.66567 10.58545 9.89540 12 C(13) 0.06160 34.62532 12.35518 11.54976 13 C(13) 0.00039 0.21671 0.07733 0.07229 14 O(17) 0.04207 -12.75112 -4.54992 -4.25332 15 H(1) 0.00018 0.39450 0.14077 0.13159 16 H(1) 0.00339 7.57662 2.70353 2.52729 17 H(1) 0.01029 23.00659 8.20932 7.67417 18 H(1) -0.00341 -7.62225 -2.71981 -2.54251 19 H(1) 0.00168 3.75134 1.33857 1.25131 20 H(1) -0.00373 -8.34197 -2.97662 -2.78258 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.113195 -0.120470 0.233665 2 Atom 0.050096 0.045584 -0.095680 3 Atom -0.092588 -0.116573 0.209161 4 Atom 0.082836 0.068124 -0.150961 5 Atom -0.100205 -0.113459 0.213664 6 Atom 0.034394 0.044564 -0.078957 7 Atom -0.000289 0.004983 -0.004694 8 Atom 0.007104 -0.007733 0.000629 9 Atom -0.001709 -0.023499 0.025208 10 Atom -0.099275 -0.107788 0.207063 11 Atom -0.334039 -0.354839 0.688878 12 Atom -0.377704 0.794242 -0.416538 13 Atom 0.092652 -0.123515 0.030863 14 Atom -0.561627 1.214473 -0.652846 15 Atom 0.002971 -0.015082 0.012111 16 Atom -0.030180 -0.013551 0.043730 17 Atom -0.032571 0.048414 -0.015843 18 Atom 0.013083 0.002547 -0.015630 19 Atom 0.003486 0.001135 -0.004620 20 Atom -0.001201 0.003398 -0.002197 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.007471 0.046620 0.009910 2 Atom 0.006939 -0.020181 -0.005008 3 Atom 0.002160 0.044204 0.006881 4 Atom 0.038185 -0.035254 -0.013106 5 Atom 0.002855 0.043433 0.006769 6 Atom 0.003658 -0.015027 -0.003824 7 Atom 0.001378 -0.000629 -0.000511 8 Atom -0.002018 -0.003002 -0.000249 9 Atom -0.021396 -0.006435 -0.003378 10 Atom 0.002800 -0.002990 0.009177 11 Atom -0.001779 0.156067 0.045323 12 Atom 0.185488 -0.010320 -0.069597 13 Atom -0.037211 0.033542 0.005478 14 Atom 0.351597 -0.007287 -0.113357 15 Atom -0.002202 0.012880 -0.000116 16 Atom 0.000320 -0.039683 0.009422 17 Atom -0.033863 0.004938 0.001262 18 Atom 0.003887 -0.004142 -0.001142 19 Atom 0.005230 -0.001205 -0.000878 20 Atom 0.017818 -0.000674 -0.002549 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1262 -16.938 -6.044 -5.650 -0.6615 0.7471 0.0651 1 C(13) Bbb -0.1139 -15.287 -5.455 -5.099 0.7383 0.6640 -0.1180 Bcc 0.2401 32.225 11.499 10.749 0.1314 0.0300 0.9909 Baa -0.0985 -13.222 -4.718 -4.411 0.1332 0.0280 0.9907 2 C(13) Bbb 0.0409 5.491 1.959 1.832 -0.5334 0.8445 0.0478 Bcc 0.0576 7.732 2.759 2.579 0.8353 0.5348 -0.1274 Baa -0.1168 -15.674 -5.593 -5.228 -0.0672 0.9977 -0.0120 3 C(13) Bbb -0.0989 -13.265 -4.733 -4.425 0.9876 0.0648 -0.1432 Bcc 0.2157 28.939 10.326 9.653 0.1421 0.0214 0.9896 Baa -0.1564 -20.989 -7.489 -7.001 0.1404 0.0339 0.9895 4 C(13) Bbb 0.0373 5.010 1.788 1.671 -0.6139 0.7871 0.0602 Bcc 0.1191 15.979 5.702 5.330 0.7768 0.6159 -0.1313 Baa -0.1141 -15.307 -5.462 -5.106 -0.2347 0.9720 0.0110 5 C(13) Bbb -0.1056 -14.176 -5.058 -4.729 0.9627 0.2340 -0.1359 Bcc 0.2197 29.484 10.520 9.835 0.1347 0.0213 0.9907 Baa -0.0810 -10.870 -3.879 -3.626 0.1283 0.0265 0.9914 6 C(13) Bbb 0.0347 4.650 1.659 1.551 0.9182 -0.3809 -0.1086 Bcc 0.0463 6.220 2.219 2.075 0.3747 0.9243 -0.0731 Baa -0.0048 -2.557 -0.912 -0.853 0.1281 0.0338 0.9912 7 H(1) Bbb -0.0006 -0.305 -0.109 -0.102 0.9615 -0.2493 -0.1158 Bcc 0.0054 2.862 1.021 0.955 0.2432 0.9678 -0.0644 Baa -0.0081 -0.311 -0.111 -0.104 0.1469 0.9860 0.0791 8 N(14) Bbb -0.0004 -0.016 -0.006 -0.005 0.3383 -0.1252 0.9327 Bcc 0.0085 0.327 0.117 0.109 0.9295 -0.1103 -0.3519 Baa -0.0372 2.695 0.962 0.899 0.5265 0.8443 0.0999 9 O(17) Bbb 0.0105 -0.761 -0.271 -0.254 0.8126 -0.5343 0.2330 Bcc 0.0267 -1.934 -0.690 -0.645 -0.2501 0.0415 0.9673 Baa -0.1089 7.881 2.812 2.629 -0.2874 0.9573 -0.0305 10 O(17) Bbb -0.0984 7.123 2.542 2.376 0.9578 0.2875 0.0007 Bcc 0.2074 -15.004 -5.354 -5.005 -0.0095 0.0290 0.9995 Baa -0.3655 -49.040 -17.499 -16.358 0.7079 0.6933 -0.1346 11 C(13) Bbb -0.3486 -46.774 -16.690 -15.602 -0.6908 0.7194 0.0725 Bcc 0.7140 95.814 34.189 31.960 0.1471 0.0417 0.9882 Baa -0.4205 -56.431 -20.136 -18.823 -0.0211 0.0604 0.9980 12 C(13) Bbb -0.4063 -54.528 -19.457 -18.189 0.9881 -0.1509 0.0300 Bcc 0.8269 110.959 39.593 37.012 0.1524 0.9867 -0.0565 Baa -0.1305 -17.512 -6.249 -5.841 0.1742 0.9822 -0.0696 13 C(13) Bbb 0.0187 2.516 0.898 0.839 -0.3554 0.1286 0.9258 Bcc 0.1118 14.997 5.351 5.002 0.9183 -0.1366 0.3715 Baa -0.6649 48.109 17.166 16.047 -0.3458 0.1208 0.9305 14 O(17) Bbb -0.6232 45.097 16.092 15.043 0.9195 -0.1536 0.3617 Bcc 1.2881 -93.205 -33.258 -31.090 0.1866 0.9807 -0.0580 Baa -0.0155 -8.246 -2.942 -2.750 0.1701 0.9825 -0.0753 15 H(1) Bbb -0.0058 -3.097 -1.105 -1.033 0.7978 -0.1822 -0.5748 Bcc 0.0213 11.343 4.047 3.784 0.5784 -0.0377 0.8149 Baa -0.0479 -25.577 -9.127 -8.532 0.9066 -0.1193 0.4047 16 H(1) Bbb -0.0140 -7.483 -2.670 -2.496 0.1543 0.9865 -0.0549 Bcc 0.0620 33.060 11.797 11.028 -0.3927 0.1122 0.9128 Baa -0.0457 -24.397 -8.705 -8.138 0.9270 0.3357 -0.1674 17 H(1) Bbb -0.0150 -7.995 -2.853 -2.667 0.1551 0.0632 0.9859 Bcc 0.0607 32.392 11.558 10.805 -0.3415 0.9398 -0.0065 Baa -0.0162 -8.662 -3.091 -2.889 0.1357 0.0321 0.9902 18 H(1) Bbb 0.0013 0.678 0.242 0.226 -0.3089 0.9510 0.0115 Bcc 0.0150 7.984 2.849 2.663 0.9414 0.3075 -0.1389 Baa -0.0048 -2.562 -0.914 -0.854 0.1166 0.0440 0.9922 19 H(1) Bbb -0.0030 -1.626 -0.580 -0.542 -0.6202 0.7835 0.0381 Bcc 0.0078 4.188 1.494 1.397 0.7758 0.6198 -0.1186 Baa -0.0170 -9.050 -3.229 -3.019 0.7451 -0.6621 -0.0803 20 H(1) Bbb -0.0024 -1.260 -0.450 -0.420 0.1324 0.0289 0.9908 Bcc 0.0193 10.310 3.679 3.439 0.6537 0.7489 -0.1092 --------------------------------------------------------------------------------- ******************************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 - Twisted NBO Storage needed: 132472 in NPA, 175766 in NBO (1073739664 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99911 2 C 1 S Val( 2S) 0.96725 3 C 1 S Ryd( 3S) 0.00058 4 C 1 S Ryd( 4S) 0.00004 5 C 1 px Val( 2p) 1.11933 6 C 1 px Ryd( 3p) 0.00472 7 C 1 py Val( 2p) 1.13035 8 C 1 py Ryd( 3p) 0.00488 9 C 1 pz Val( 2p) 0.98487 10 C 1 pz Ryd( 3p) 0.00098 11 C 1 dxy Ryd( 3d) 0.00086 12 C 1 dxz Ryd( 3d) 0.00042 13 C 1 dyz Ryd( 3d) 0.00044 14 C 1 dx2y2 Ryd( 3d) 0.00065 15 C 1 dz2 Ryd( 3d) 0.00043 16 C 2 S Cor( 1S) 1.99909 17 C 2 S Val( 2S) 0.96583 18 C 2 S Ryd( 3S) 0.00063 19 C 2 S Ryd( 4S) 0.00003 20 C 2 px Val( 2p) 1.07396 21 C 2 px Ryd( 3p) 0.00461 22 C 2 py Val( 2p) 1.19537 23 C 2 py Ryd( 3p) 0.00527 24 C 2 pz Val( 2p) 0.96589 25 C 2 pz Ryd( 3p) 0.00058 26 C 2 dxy Ryd( 3d) 0.00072 27 C 2 dxz Ryd( 3d) 0.00053 28 C 2 dyz Ryd( 3d) 0.00040 29 C 2 dx2y2 Ryd( 3d) 0.00078 30 C 2 dz2 Ryd( 3d) 0.00044 31 C 3 S Cor( 1S) 1.99909 32 C 3 S Val( 2S) 0.95639 33 C 3 S Ryd( 3S) 0.00069 34 C 3 S Ryd( 4S) 0.00005 35 C 3 px Val( 2p) 1.19370 36 C 3 px Ryd( 3p) 0.00449 37 C 3 py Val( 2p) 1.04579 38 C 3 py Ryd( 3p) 0.00380 39 C 3 pz Val( 2p) 0.98298 40 C 3 pz Ryd( 3p) 0.00079 41 C 3 dxy Ryd( 3d) 0.00067 42 C 3 dxz Ryd( 3d) 0.00037 43 C 3 dyz Ryd( 3d) 0.00046 44 C 3 dx2y2 Ryd( 3d) 0.00086 45 C 3 dz2 Ryd( 3d) 0.00044 46 C 4 S Cor( 1S) 1.99897 47 C 4 S Val( 2S) 0.88755 48 C 4 S Ryd( 3S) 0.00049 49 C 4 S Ryd( 4S) 0.00006 50 C 4 px Val( 2p) 1.08926 51 C 4 px Ryd( 3p) 0.00514 52 C 4 py Val( 2p) 1.10337 53 C 4 py Ryd( 3p) 0.00641 54 C 4 pz Val( 2p) 1.01116 55 C 4 pz Ryd( 3p) 0.00049 56 C 4 dxy Ryd( 3d) 0.00059 57 C 4 dxz Ryd( 3d) 0.00068 58 C 4 dyz Ryd( 3d) 0.00065 59 C 4 dx2y2 Ryd( 3d) 0.00078 60 C 4 dz2 Ryd( 3d) 0.00037 61 C 5 S Cor( 1S) 1.99874 62 C 5 S Val( 2S) 0.87396 63 C 5 S Ryd( 3S) 0.00098 64 C 5 S Ryd( 4S) 0.00007 65 C 5 px Val( 2p) 1.05793 66 C 5 px Ryd( 3p) 0.00731 67 C 5 py Val( 2p) 0.89083 68 C 5 py Ryd( 3p) 0.00605 69 C 5 pz Val( 2p) 1.07459 70 C 5 pz Ryd( 3p) 0.00121 71 C 5 dxy Ryd( 3d) 0.00102 72 C 5 dxz Ryd( 3d) 0.00059 73 C 5 dyz Ryd( 3d) 0.00043 74 C 5 dx2y2 Ryd( 3d) 0.00112 75 C 5 dz2 Ryd( 3d) 0.00046 76 C 6 S Cor( 1S) 1.99904 77 C 6 S Val( 2S) 0.96625 78 C 6 S Ryd( 3S) 0.00085 79 C 6 S Ryd( 4S) 0.00005 80 C 6 px Val( 2p) 1.20927 81 C 6 px Ryd( 3p) 0.00504 82 C 6 py Val( 2p) 1.07184 83 C 6 py Ryd( 3p) 0.00517 84 C 6 pz Val( 2p) 0.94540 85 C 6 pz Ryd( 3p) 0.00067 86 C 6 dxy Ryd( 3d) 0.00077 87 C 6 dxz Ryd( 3d) 0.00040 88 C 6 dyz Ryd( 3d) 0.00062 89 C 6 dx2y2 Ryd( 3d) 0.00061 90 C 6 dz2 Ryd( 3d) 0.00043 91 H 7 S Val( 1S) 0.72132 92 H 7 S Ryd( 2S) 0.00147 93 N 8 S Cor( 1S) 1.99954 94 N 8 S Val( 2S) 1.09314 95 N 8 S Ryd( 3S) 0.00488 96 N 8 S Ryd( 4S) 0.00049 97 N 8 px Val( 2p) 1.01962 98 N 8 px Ryd( 3p) 0.01548 99 N 8 py Val( 2p) 1.15174 100 N 8 py Ryd( 3p) 0.01171 101 N 8 pz Val( 2p) 1.18007 102 N 8 pz Ryd( 3p) 0.00090 103 N 8 dxy Ryd( 3d) 0.00462 104 N 8 dxz Ryd( 3d) 0.00509 105 N 8 dyz Ryd( 3d) 0.00215 106 N 8 dx2y2 Ryd( 3d) 0.00445 107 N 8 dz2 Ryd( 3d) 0.00042 108 O 9 S Cor( 1S) 1.99982 109 O 9 S Val( 2S) 1.74861 110 O 9 S Ryd( 3S) 0.00279 111 O 9 S Ryd( 4S) 0.00011 112 O 9 px Val( 2p) 1.65454 113 O 9 px Ryd( 3p) 0.00230 114 O 9 py Val( 2p) 1.51935 115 O 9 py Ryd( 3p) 0.00111 116 O 9 pz Val( 2p) 1.46222 117 O 9 pz Ryd( 3p) 0.00192 118 O 9 dxy Ryd( 3d) 0.00150 119 O 9 dxz Ryd( 3d) 0.00091 120 O 9 dyz Ryd( 3d) 0.00222 121 O 9 dx2y2 Ryd( 3d) 0.00186 122 O 9 dz2 Ryd( 3d) 0.00035 123 O 10 S Cor( 1S) 1.99983 124 O 10 S Val( 2S) 1.75043 125 O 10 S Ryd( 3S) 0.00244 126 O 10 S Ryd( 4S) 0.00009 127 O 10 px Val( 2p) 1.28354 128 O 10 px Ryd( 3p) 0.00079 129 O 10 py Val( 2p) 1.88604 130 O 10 py Ryd( 3p) 0.00229 131 O 10 pz Val( 2p) 1.45063 132 O 10 pz Ryd( 3p) 0.00186 133 O 10 dxy Ryd( 3d) 0.00192 134 O 10 dxz Ryd( 3d) 0.00306 135 O 10 dyz Ryd( 3d) 0.00014 136 O 10 dx2y2 Ryd( 3d) 0.00152 137 O 10 dz2 Ryd( 3d) 0.00035 138 C 11 S Cor( 1S) 1.99914 139 C 11 S Val( 2S) 0.98746 140 C 11 S Ryd( 3S) 0.00089 141 C 11 S Ryd( 4S) 0.00005 142 C 11 px Val( 2p) 1.03406 143 C 11 px Ryd( 3p) 0.00370 144 C 11 py Val( 2p) 1.19055 145 C 11 py Ryd( 3p) 0.00222 146 C 11 pz Val( 2p) 0.93832 147 C 11 pz Ryd( 3p) 0.00481 148 C 11 dxy Ryd( 3d) 0.00083 149 C 11 dxz Ryd( 3d) 0.00033 150 C 11 dyz Ryd( 3d) 0.00028 151 C 11 dx2y2 Ryd( 3d) 0.00084 152 C 11 dz2 Ryd( 3d) 0.00054 153 C 12 S Cor( 1S) 1.99924 154 C 12 S Val( 2S) 1.05395 155 C 12 S Ryd( 3S) 0.00123 156 C 12 S Ryd( 4S) 0.00004 157 C 12 px Val( 2p) 1.04991 158 C 12 px Ryd( 3p) 0.00483 159 C 12 py Val( 2p) 0.89411 160 C 12 py Ryd( 3p) 0.00426 161 C 12 pz Val( 2p) 1.16767 162 C 12 pz Ryd( 3p) 0.00128 163 C 12 dxy Ryd( 3d) 0.00033 164 C 12 dxz Ryd( 3d) 0.00103 165 C 12 dyz Ryd( 3d) 0.00024 166 C 12 dx2y2 Ryd( 3d) 0.00056 167 C 12 dz2 Ryd( 3d) 0.00081 168 C 13 S Cor( 1S) 1.99937 169 C 13 S Val( 2S) 0.94761 170 C 13 S Ryd( 3S) 0.00612 171 C 13 S Ryd( 4S) 0.00014 172 C 13 px Val( 2p) 0.81996 173 C 13 px Ryd( 3p) 0.01447 174 C 13 py Val( 2p) 0.83060 175 C 13 py Ryd( 3p) 0.00164 176 C 13 pz Val( 2p) 1.11605 177 C 13 pz Ryd( 3p) 0.00258 178 C 13 dxy Ryd( 3d) 0.00124 179 C 13 dxz Ryd( 3d) 0.00258 180 C 13 dyz Ryd( 3d) 0.00045 181 C 13 dx2y2 Ryd( 3d) 0.00070 182 C 13 dz2 Ryd( 3d) 0.00115 183 O 14 S Cor( 1S) 1.99983 184 O 14 S Val( 2S) 1.71608 185 O 14 S Ryd( 3S) 0.00091 186 O 14 S Ryd( 4S) 0.00003 187 O 14 px Val( 2p) 1.56998 188 O 14 px Ryd( 3p) 0.00040 189 O 14 py Val( 2p) 1.30399 190 O 14 py Ryd( 3p) 0.00063 191 O 14 pz Val( 2p) 1.87795 192 O 14 pz Ryd( 3p) 0.00308 193 O 14 dxy Ryd( 3d) 0.00376 194 O 14 dxz Ryd( 3d) 0.00381 195 O 14 dyz Ryd( 3d) 0.00025 196 O 14 dx2y2 Ryd( 3d) 0.00389 197 O 14 dz2 Ryd( 3d) 0.00160 198 H 15 S Val( 1S) 0.83665 199 H 15 S Ryd( 2S) 0.00306 200 H 16 S Val( 1S) 0.75742 201 H 16 S Ryd( 2S) 0.00214 202 H 17 S Val( 1S) 0.72117 203 H 17 S Ryd( 2S) 0.00157 204 H 18 S Val( 1S) 0.75182 205 H 18 S Ryd( 2S) 0.00108 206 H 19 S Val( 1S) 0.74965 207 H 19 S Ryd( 2S) 0.00077 208 H 20 S Val( 1S) 0.75072 209 H 20 S Ryd( 2S) 0.00071 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 -0.21489 1.99911 4.20180 0.01399 6.21489 C 2 -0.21414 1.99909 4.20105 0.01399 6.21414 C 3 -0.19057 1.99909 4.17886 0.01263 6.19057 C 4 -0.10596 1.99897 4.09134 0.01565 6.10596 C 5 0.08469 1.99874 3.89732 0.01925 5.91531 C 6 -0.20641 1.99904 4.19276 0.01461 6.20641 H 7 0.27722 0.00000 0.72132 0.00147 0.72278 N 8 0.50570 1.99954 4.44457 0.05019 6.49430 O 9 -0.39961 1.99982 6.38472 0.01507 8.39961 O 10 -0.38492 1.99983 6.37064 0.01446 8.38492 C 11 -0.16404 1.99914 4.15040 0.01450 6.16404 C 12 -0.17947 1.99924 4.16564 0.01460 6.17947 C 13 0.25534 1.99937 3.71423 0.03106 5.74466 O 14 -0.48617 1.99983 6.46799 0.01835 8.48617 H 15 0.16028 0.00000 0.83665 0.00306 0.83972 H 16 0.24044 0.00000 0.75742 0.00214 0.75956 H 17 0.27726 0.00000 0.72117 0.00157 0.72274 H 18 0.24710 0.00000 0.75182 0.00108 0.75290 H 19 0.24958 0.00000 0.74965 0.00077 0.75042 H 20 0.24857 0.00000 0.75072 0.00071 0.75143 ======================================================================= * Total * -0.00000 25.99081 65.75005 0.25914 92.00000 Natural Population -------------------------------------------------------- Core 25.99081 ( 99.9646% of 26) Valence 65.75005 ( 99.6213% of 66) Natural Minimal Basis 91.74086 ( 99.7183% of 92) Natural Rydberg Basis 0.25914 ( 0.2817% of 92) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.97)2p( 3.23)3p( 0.01) C 2 [core]2S( 0.97)2p( 3.24)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.22)3p( 0.01) C 4 [core]2S( 0.89)2p( 3.20)3p( 0.01) C 5 [core]2S( 0.87)2p( 3.02)3p( 0.01) C 6 [core]2S( 0.97)2p( 3.23)3p( 0.01) H 7 1S( 0.72) N 8 [core]2S( 1.09)2p( 3.35)3p( 0.03)3d( 0.02) O 9 [core]2S( 1.75)2p( 4.64)3p( 0.01)3d( 0.01) O 10 [core]2S( 1.75)2p( 4.62)3d( 0.01) C 11 [core]2S( 0.99)2p( 3.16)3p( 0.01) C 12 [core]2S( 1.05)2p( 3.11)3p( 0.01) C 13 [core]2S( 0.95)2p( 2.77)3S( 0.01)3p( 0.02)3d( 0.01) O 14 [core]2S( 1.72)2p( 4.75)3d( 0.01) H 15 1S( 0.84) H 16 1S( 0.76) H 17 1S( 0.72) H 18 1S( 0.75) H 19 1S( 0.75) H 20 1S( 0.75) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99955 -10.08320 2 C 1 S Val( 2S) 0.48830 -0.21388 3 C 1 S Ryd( 3S) 0.00029 1.23449 4 C 1 S Ryd( 4S) 0.00002 3.91626 5 C 1 px Val( 2p) 0.56414 -0.07980 6 C 1 px Ryd( 3p) 0.00235 0.87430 7 C 1 py Val( 2p) 0.56756 -0.07862 8 C 1 py Ryd( 3p) 0.00244 0.89046 9 C 1 pz Val( 2p) 0.58680 -0.15386 10 C 1 pz Ryd( 3p) 0.00081 0.59410 11 C 1 dxy Ryd( 3d) 0.00043 2.32777 12 C 1 dxz Ryd( 3d) 0.00019 1.86387 13 C 1 dyz Ryd( 3d) 0.00022 1.83583 14 C 1 dx2y2 Ryd( 3d) 0.00033 2.35175 15 C 1 dz2 Ryd( 3d) 0.00017 2.22367 16 C 2 S Cor( 1S) 0.99955 -10.07950 17 C 2 S Val( 2S) 0.48010 -0.20017 18 C 2 S Ryd( 3S) 0.00032 1.26133 19 C 2 S Ryd( 4S) 0.00002 3.90069 20 C 2 px Val( 2p) 0.53326 -0.06869 21 C 2 px Ryd( 3p) 0.00233 0.71015 22 C 2 py Val( 2p) 0.59563 -0.08514 23 C 2 py Ryd( 3p) 0.00265 1.05297 24 C 2 pz Val( 2p) 0.44623 -0.12527 25 C 2 pz Ryd( 3p) 0.00024 0.59653 26 C 2 dxy Ryd( 3d) 0.00036 2.35166 27 C 2 dxz Ryd( 3d) 0.00037 1.93264 28 C 2 dyz Ryd( 3d) 0.00022 1.79703 29 C 2 dx2y2 Ryd( 3d) 0.00039 2.33742 30 C 2 dz2 Ryd( 3d) 0.00024 2.24170 31 C 3 S Cor( 1S) 0.99955 -10.08251 32 C 3 S Val( 2S) 0.48332 -0.20936 33 C 3 S Ryd( 3S) 0.00034 1.12050 34 C 3 S Ryd( 4S) 0.00003 4.05101 35 C 3 px Val( 2p) 0.60310 -0.09622 36 C 3 px Ryd( 3p) 0.00229 1.11091 37 C 3 py Val( 2p) 0.52655 -0.06694 38 C 3 py Ryd( 3p) 0.00190 0.77198 39 C 3 pz Val( 2p) 0.58137 -0.15589 40 C 3 pz Ryd( 3p) 0.00057 0.60915 41 C 3 dxy Ryd( 3d) 0.00034 2.39712 42 C 3 dxz Ryd( 3d) 0.00019 1.79294 43 C 3 dyz Ryd( 3d) 0.00020 1.91251 44 C 3 dx2y2 Ryd( 3d) 0.00043 2.35109 45 C 3 dz2 Ryd( 3d) 0.00018 2.23192 46 C 4 S Cor( 1S) 0.99949 -10.09693 47 C 4 S Val( 2S) 0.44163 -0.17353 48 C 4 S Ryd( 3S) 0.00027 1.03689 49 C 4 S Ryd( 4S) 0.00003 4.14153 50 C 4 px Val( 2p) 0.54125 -0.09239 51 C 4 px Ryd( 3p) 0.00263 1.16454 52 C 4 py Val( 2p) 0.54958 -0.09633 53 C 4 py Ryd( 3p) 0.00325 1.12464 54 C 4 pz Val( 2p) 0.45661 -0.12902 55 C 4 pz Ryd( 3p) 0.00025 0.68395 56 C 4 dxy Ryd( 3d) 0.00029 2.43116 57 C 4 dxz Ryd( 3d) 0.00050 1.93294 58 C 4 dyz Ryd( 3d) 0.00051 1.88631 59 C 4 dx2y2 Ryd( 3d) 0.00038 2.48329 60 C 4 dz2 Ryd( 3d) 0.00021 2.32115 61 C 5 S Cor( 1S) 0.99937 -10.13228 62 C 5 S Val( 2S) 0.44139 -0.19971 63 C 5 S Ryd( 3S) 0.00050 1.03402 64 C 5 S Ryd( 4S) 0.00004 4.04793 65 C 5 px Val( 2p) 0.53282 -0.08485 66 C 5 px Ryd( 3p) 0.00365 1.11418 67 C 5 py Val( 2p) 0.44744 -0.08985 68 C 5 py Ryd( 3p) 0.00305 1.00817 69 C 5 pz Val( 2p) 0.61670 -0.17243 70 C 5 pz Ryd( 3p) 0.00077 0.64835 71 C 5 dxy Ryd( 3d) 0.00052 2.44986 72 C 5 dxz Ryd( 3d) 0.00025 1.90844 73 C 5 dyz Ryd( 3d) 0.00021 1.87132 74 C 5 dx2y2 Ryd( 3d) 0.00057 2.41705 75 C 5 dz2 Ryd( 3d) 0.00019 2.29582 76 C 6 S Cor( 1S) 0.99952 -10.07855 77 C 6 S Val( 2S) 0.48077 -0.20029 78 C 6 S Ryd( 3S) 0.00043 1.19313 79 C 6 S Ryd( 4S) 0.00002 3.98700 80 C 6 px Val( 2p) 0.60265 -0.09285 81 C 6 px Ryd( 3p) 0.00253 1.08014 82 C 6 py Val( 2p) 0.53301 -0.07165 83 C 6 py Ryd( 3p) 0.00260 0.78501 84 C 6 pz Val( 2p) 0.44241 -0.12848 85 C 6 pz Ryd( 3p) 0.00035 0.60687 86 C 6 dxy Ryd( 3d) 0.00038 2.39100 87 C 6 dxz Ryd( 3d) 0.00020 1.81436 88 C 6 dyz Ryd( 3d) 0.00044 1.92072 89 C 6 dx2y2 Ryd( 3d) 0.00030 2.38864 90 C 6 dz2 Ryd( 3d) 0.00023 2.26448 91 H 7 S Val( 1S) 0.36177 0.09066 92 H 7 S Ryd( 2S) 0.00073 0.58725 93 N 8 S Cor( 1S) 0.99977 -14.43122 94 N 8 S Val( 2S) 0.54587 -0.54204 95 N 8 S Ryd( 3S) 0.00241 1.50747 96 N 8 S Ryd( 4S) 0.00024 3.50105 97 N 8 px Val( 2p) 0.50914 -0.26341 98 N 8 px Ryd( 3p) 0.00774 1.11051 99 N 8 py Val( 2p) 0.57455 -0.28425 100 N 8 py Ryd( 3p) 0.00585 0.97124 101 N 8 pz Val( 2p) 0.59060 -0.32064 102 N 8 pz Ryd( 3p) 0.00044 0.73250 103 N 8 dxy Ryd( 3d) 0.00230 2.47951 104 N 8 dxz Ryd( 3d) 0.00255 1.96421 105 N 8 dyz Ryd( 3d) 0.00118 1.88086 106 N 8 dx2y2 Ryd( 3d) 0.00222 2.48107 107 N 8 dz2 Ryd( 3d) 0.00021 2.31266 108 O 9 S Cor( 1S) 0.99991 -18.97887 109 O 9 S Val( 2S) 0.87449 -0.90365 110 O 9 S Ryd( 3S) 0.00139 1.54361 111 O 9 S Ryd( 4S) 0.00005 3.28488 112 O 9 px Val( 2p) 0.82858 -0.28408 113 O 9 px Ryd( 3p) 0.00114 1.18971 114 O 9 py Val( 2p) 0.76002 -0.28012 115 O 9 py Ryd( 3p) 0.00056 1.12794 116 O 9 pz Val( 2p) 0.73691 -0.28357 117 O 9 pz Ryd( 3p) 0.00097 0.96291 118 O 9 dxy Ryd( 3d) 0.00075 2.60891 119 O 9 dxz Ryd( 3d) 0.00046 1.91342 120 O 9 dyz Ryd( 3d) 0.00111 1.97292 121 O 9 dx2y2 Ryd( 3d) 0.00093 2.38512 122 O 9 dz2 Ryd( 3d) 0.00018 2.12800 123 O 10 S Cor( 1S) 0.99991 -18.97451 124 O 10 S Val( 2S) 0.87556 -0.90473 125 O 10 S Ryd( 3S) 0.00122 1.54866 126 O 10 S Ryd( 4S) 0.00004 3.25965 127 O 10 px Val( 2p) 0.64221 -0.26587 128 O 10 px Ryd( 3p) 0.00039 1.12473 129 O 10 py Val( 2p) 0.94292 -0.29332 130 O 10 py Ryd( 3p) 0.00114 1.10185 131 O 10 pz Val( 2p) 0.75106 -0.28499 132 O 10 pz Ryd( 3p) 0.00096 0.96052 133 O 10 dxy Ryd( 3d) 0.00096 2.39788 134 O 10 dxz Ryd( 3d) 0.00152 2.08226 135 O 10 dyz Ryd( 3d) 0.00007 1.80308 136 O 10 dx2y2 Ryd( 3d) 0.00076 2.61070 137 O 10 dz2 Ryd( 3d) 0.00018 2.12992 138 C 11 S Cor( 1S) 0.99957 -10.09701 139 C 11 S Val( 2S) 0.50429 -0.25237 140 C 11 S Ryd( 3S) 0.00055 1.04363 141 C 11 S Ryd( 4S) 0.00003 4.11397 142 C 11 px Val( 2p) 0.52343 -0.07789 143 C 11 px Ryd( 3p) 0.00192 0.79891 144 C 11 py Val( 2p) 0.59869 -0.09019 145 C 11 py Ryd( 3p) 0.00110 0.86867 146 C 11 pz Val( 2p) 0.75624 -0.19496 147 C 11 pz Ryd( 3p) 0.00353 0.60056 148 C 11 dxy Ryd( 3d) 0.00059 2.29964 149 C 11 dxz Ryd( 3d) 0.00016 1.95760 150 C 11 dyz Ryd( 3d) 0.00015 1.78213 151 C 11 dx2y2 Ryd( 3d) 0.00047 2.36448 152 C 11 dz2 Ryd( 3d) 0.00010 2.16470 153 C 12 S Cor( 1S) 0.99962 -10.11685 154 C 12 S Val( 2S) 0.53935 -0.30155 155 C 12 S Ryd( 3S) 0.00067 1.02127 156 C 12 S Ryd( 4S) 0.00002 4.21005 157 C 12 px Val( 2p) 0.53478 -0.08482 158 C 12 px Ryd( 3p) 0.00249 0.75235 159 C 12 py Val( 2p) 0.77803 -0.21043 160 C 12 py Ryd( 3p) 0.00335 0.61519 161 C 12 pz Val( 2p) 0.58843 -0.10166 162 C 12 pz Ryd( 3p) 0.00066 0.81452 163 C 12 dxy Ryd( 3d) 0.00017 1.98391 164 C 12 dxz Ryd( 3d) 0.00073 2.27297 165 C 12 dyz Ryd( 3d) 0.00017 1.75304 166 C 12 dx2y2 Ryd( 3d) 0.00014 2.27140 167 C 12 dz2 Ryd( 3d) 0.00035 2.16861 168 C 13 S Cor( 1S) 0.99969 -10.15838 169 C 13 S Val( 2S) 0.47310 -0.22144 170 C 13 S Ryd( 3S) 0.00314 1.11545 171 C 13 S Ryd( 4S) 0.00008 3.69831 172 C 13 px Val( 2p) 0.40554 -0.02418 173 C 13 px Ryd( 3p) 0.00724 0.66292 174 C 13 py Val( 2p) 0.38008 -0.12534 175 C 13 py Ryd( 3p) 0.00052 0.55745 176 C 13 pz Val( 2p) 0.55532 -0.07360 177 C 13 pz Ryd( 3p) 0.00126 0.81121 178 C 13 dxy Ryd( 3d) 0.00097 2.23408 179 C 13 dxz Ryd( 3d) 0.00128 2.47948 180 C 13 dyz Ryd( 3d) 0.00032 1.83803 181 C 13 dx2y2 Ryd( 3d) 0.00038 2.42966 182 C 13 dz2 Ryd( 3d) 0.00057 2.24965 183 O 14 S Cor( 1S) 0.99992 -18.90860 184 O 14 S Val( 2S) 0.86059 -0.91897 185 O 14 S Ryd( 3S) 0.00043 1.61814 186 O 14 S Ryd( 4S) 0.00002 3.49904 187 O 14 px Val( 2p) 0.79383 -0.30483 188 O 14 px Ryd( 3p) 0.00021 1.16554 189 O 14 py Val( 2p) 0.81178 -0.29204 190 O 14 py Ryd( 3p) 0.00055 0.96769 191 O 14 pz Val( 2p) 0.94091 -0.27362 192 O 14 pz Ryd( 3p) 0.00150 1.09995 193 O 14 dxy Ryd( 3d) 0.00207 1.88768 194 O 14 dxz Ryd( 3d) 0.00191 2.00679 195 O 14 dyz Ryd( 3d) 0.00015 1.80039 196 O 14 dx2y2 Ryd( 3d) 0.00199 2.23205 197 O 14 dz2 Ryd( 3d) 0.00082 1.97901 198 H 15 S Val( 1S) 0.41913 0.02649 199 H 15 S Ryd( 2S) 0.00153 0.59767 200 H 16 S Val( 1S) 0.38247 0.05529 201 H 16 S Ryd( 2S) 0.00137 0.58080 202 H 17 S Val( 1S) 0.36712 0.08778 203 H 17 S Ryd( 2S) 0.00090 0.65667 204 H 18 S Val( 1S) 0.37186 0.07041 205 H 18 S Ryd( 2S) 0.00058 0.61680 206 H 19 S Val( 1S) 0.37640 0.07139 207 H 19 S Ryd( 2S) 0.00039 0.53703 208 H 20 S Val( 1S) 0.37203 0.07441 209 H 20 S Ryd( 2S) 0.00035 0.53787 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.21357 0.99955 2.20679 0.00723 3.21357 C 2 -0.06190 0.99955 2.05522 0.00714 3.06190 C 3 -0.20036 0.99955 2.19435 0.00646 3.20036 C 4 0.00311 0.99949 1.98907 0.00833 2.99689 C 5 -0.04746 0.99937 2.03835 0.00974 3.04746 C 6 -0.06584 0.99952 2.05884 0.00748 3.06584 H 7 0.13750 0.00000 0.36177 0.00073 0.36250 N 8 0.25493 0.99977 2.22015 0.02515 3.24507 O 9 -0.20744 0.99991 3.20000 0.00753 4.20744 O 10 -0.21890 0.99991 3.21174 0.00724 4.21890 C 11 -0.39081 0.99957 2.38265 0.00859 3.39081 C 12 -0.44897 0.99962 2.44060 0.00875 3.44897 C 13 0.17051 0.99969 1.81405 0.01575 2.82949 O 14 -0.41668 0.99992 3.40711 0.00965 4.41668 H 15 0.07934 0.00000 0.41913 0.00153 0.42066 H 16 0.11616 0.00000 0.38247 0.00137 0.38384 H 17 0.13198 0.00000 0.36712 0.00090 0.36802 H 18 0.12756 0.00000 0.37186 0.00058 0.37244 H 19 0.12321 0.00000 0.37640 0.00039 0.37679 H 20 0.12762 0.00000 0.37203 0.00035 0.37238 ======================================================================= * Total * -1.00000 12.99542 33.86968 0.13489 47.00000 Natural Population -------------------------------------------------------- Core 12.99542 ( 99.9648% of 13) Valence 33.86968 ( 99.6167% of 34) Natural Minimal Basis 46.86511 ( 99.7130% of 47) Natural Rydberg Basis 0.13489 ( 0.2870% of 47) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.49)2p( 1.72)3p( 0.01) C 2 [core]2S( 0.48)2p( 1.58)3p( 0.01) C 3 [core]2S( 0.48)2p( 1.71) C 4 [core]2S( 0.44)2p( 1.55)3p( 0.01) C 5 [core]2S( 0.44)2p( 1.60)3p( 0.01) C 6 [core]2S( 0.48)2p( 1.58)3p( 0.01) H 7 1S( 0.36) N 8 [core]2S( 0.55)2p( 1.67)3p( 0.01)3d( 0.01) O 9 [core]2S( 0.87)2p( 2.33) O 10 [core]2S( 0.88)2p( 2.34) C 11 [core]2S( 0.50)2p( 1.88)3p( 0.01) C 12 [core]2S( 0.54)2p( 1.90)3p( 0.01) C 13 [core]2S( 0.47)2p( 1.34)3p( 0.01) O 14 [core]2S( 0.86)2p( 2.55)3d( 0.01) H 15 1S( 0.42) H 16 1S( 0.38) H 17 1S( 0.37) H 18 1S( 0.37) H 19 1S( 0.38) H 20 1S( 0.37) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 44.94301 2.05699 13 23 0 11 5 5 0.09 2(2) 0.90 44.78405 2.21595 13 23 0 11 5 5 0.05 3(3) 0.90 44.59063 2.40937 13 24 0 10 5 5 0.03 4(4) 0.90 44.59063 2.40937 13 24 0 10 5 5 0.03 5(5) 0.90 44.59063 2.40937 13 24 0 10 5 5 0.03 6(6) 0.90 44.59063 2.40937 13 24 0 10 5 5 0.03 7(7) 0.90 44.59063 2.40937 13 24 0 10 5 5 0.03 8(8) 0.90 44.59063 2.40937 13 24 0 10 5 5 0.03 9(9) 0.90 44.59063 2.40937 13 24 0 10 5 5 0.03 10(1) 0.80 45.07046 1.92954 13 25 0 9 4 6 0.09 11(2) 0.80 44.91150 2.08850 13 25 0 9 4 6 0.05 12(3) 0.80 45.37530 1.62470 13 25 0 9 2 5 0.05 13(4) 0.80 45.32037 1.67963 13 25 0 9 2 5 0.05 14(5) 0.80 45.32037 1.67963 13 25 0 9 2 5 0.05 15(6) 0.80 45.32037 1.67963 13 25 0 9 2 5 0.05 16(7) 0.80 45.32037 1.67963 13 25 0 9 2 5 0.05 17(8) 0.80 45.32037 1.67963 13 25 0 9 2 5 0.05 18(9) 0.80 45.32037 1.67963 13 25 0 9 2 5 0.05 19(1) 0.70 45.05724 1.94276 13 23 0 11 0 5 0.09 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 12.99543 ( 99.965% of 13) Valence Lewis 32.06181 ( 94.299% of 34) ================== ============================ Total Lewis 45.05724 ( 95.866% of 47) ----------------------------------------------------- Valence non-Lewis 1.85001 ( 3.936% of 47) Rydberg non-Lewis 0.09275 ( 0.197% of 47) ================== ============================ Total non-Lewis 1.94276 ( 4.134% of 47) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99089) BD ( 1) C 1 - C 2 ( 50.18%) 0.7084* C 1 s( 34.82%)p 1.87( 65.15%)d 0.00( 0.04%) -0.0000 0.5900 -0.0063 0.0010 -0.7761 -0.0084 0.1950 0.0364 0.0986 0.0000 -0.0048 -0.0042 0.0006 0.0159 -0.0093 ( 49.82%) 0.7058* C 2 s( 34.57%)p 1.89( 65.39%)d 0.00( 0.04%) -0.0000 0.5879 -0.0076 0.0003 0.7875 0.0213 -0.1485 0.0293 -0.1018 -0.0037 -0.0088 -0.0043 0.0010 0.0138 -0.0114 2. (0.98887) BD ( 1) C 1 - C 6 ( 49.73%) 0.7052* C 1 s( 34.86%)p 1.87( 65.10%)d 0.00( 0.04%) 0.0000 0.5904 -0.0071 0.0012 0.2547 0.0362 -0.7646 -0.0060 -0.0102 -0.0047 -0.0074 0.0000 0.0000 -0.0157 -0.0100 ( 50.27%) 0.7090* C 6 s( 35.66%)p 1.80( 64.30%)d 0.00( 0.04%) -0.0001 0.5971 -0.0117 -0.0004 -0.2281 0.0278 0.7678 0.0225 0.0087 -0.0042 -0.0118 -0.0007 0.0007 -0.0106 -0.0110 3. (0.87016) BD ( 2) C 1 - C 6 ( 60.36%) 0.7769* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0003 0.0000 -0.0000 0.1334 -0.0024 0.0310 -0.0006 0.9902 -0.0178 -0.0025 -0.0041 -0.0179 -0.0000 0.0019 ( 39.64%) 0.6296* C 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0020 -0.0003 -0.0001 0.1349 -0.0005 0.0304 -0.0006 0.9900 -0.0023 0.0023 -0.0155 0.0217 -0.0028 0.0025 4. (0.99139) BD ( 1) C 1 - H 20 ( 62.83%) 0.7927* C 1 s( 30.29%)p 2.30( 69.66%)d 0.00( 0.05%) -0.0003 0.5502 0.0133 -0.0007 0.5595 -0.0101 0.6119 -0.0104 -0.0943 0.0017 0.0187 -0.0028 -0.0031 -0.0013 -0.0100 ( 37.17%) 0.6096* H 20 s(100.00%) 1.0000 0.0025 5. (0.99116) BD ( 1) C 2 - C 3 ( 49.52%) 0.7037* C 2 s( 35.40%)p 1.82( 64.55%)d 0.00( 0.04%) -0.0000 0.5949 -0.0106 0.0001 -0.5424 -0.0352 -0.5850 0.0088 0.0886 0.0045 0.0159 -0.0025 -0.0028 -0.0047 -0.0113 ( 50.48%) 0.7105* C 3 s( 36.49%)p 1.74( 63.47%)d 0.00( 0.04%) 0.0000 0.6040 -0.0114 0.0008 0.5264 -0.0122 0.5903 0.0342 -0.0891 0.0009 0.0164 -0.0027 -0.0027 0.0009 -0.0087 6. (0.88963) BD ( 2) C 2 - C 3 ( 40.93%) 0.6398* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0005 -0.0001 -0.0001 0.1328 -0.0014 0.0273 -0.0005 0.9904 -0.0093 -0.0036 -0.0114 -0.0240 -0.0010 0.0040 ( 59.07%) 0.7685* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0002 0.0002 0.0001 0.1358 -0.0013 0.0281 -0.0001 0.9901 -0.0094 0.0015 0.0174 0.0067 0.0023 -0.0046 7. (0.99091) BD ( 1) C 2 - H 19 ( 62.41%) 0.7900* C 2 s( 29.99%)p 2.33( 69.95%)d 0.00( 0.05%) -0.0003 0.5475 0.0131 -0.0008 -0.2566 0.0059 0.7958 -0.0159 0.0122 -0.0004 -0.0115 -0.0006 0.0004 -0.0154 -0.0127 ( 37.59%) 0.6131* H 19 s(100.00%) 1.0000 0.0010 8. (0.98543) BD ( 1) C 3 - C 4 ( 48.66%) 0.6976* C 3 s( 33.70%)p 1.97( 66.25%)d 0.00( 0.04%) 0.0000 0.5805 -0.0013 0.0029 0.2136 -0.0150 -0.7852 -0.0101 -0.0071 0.0021 -0.0108 -0.0004 0.0006 -0.0135 -0.0109 ( 51.34%) 0.7165* C 4 s( 32.19%)p 2.11( 67.77%)d 0.00( 0.04%) -0.0003 0.5674 0.0002 -0.0004 -0.2078 -0.0133 0.7964 -0.0042 0.0073 0.0017 -0.0054 -0.0007 -0.0000 -0.0138 -0.0120 9. (0.99010) BD ( 1) C 3 - H 18 ( 62.92%) 0.7932* C 3 s( 29.76%)p 2.36( 70.19%)d 0.00( 0.05%) 0.0004 -0.5454 -0.0129 0.0021 0.8109 -0.0143 -0.1812 -0.0073 -0.1060 0.0022 0.0081 0.0047 -0.0011 -0.0175 0.0105 ( 37.08%) 0.6090* H 18 s(100.00%) -1.0000 -0.0044 10. (0.98680) BD ( 1) C 4 - C 5 ( 49.94%) 0.7067* C 4 s( 32.72%)p 2.06( 67.24%)d 0.00( 0.04%) -0.0001 0.5720 -0.0008 0.0009 0.7872 -0.0094 -0.2012 -0.0112 -0.1094 0.0013 -0.0071 -0.0048 0.0006 0.0145 -0.0120 ( 50.06%) 0.7075* C 5 s( 37.64%)p 1.66( 62.33%)d 0.00( 0.03%) -0.0002 0.6135 0.0033 0.0021 -0.7800 0.0076 0.0782 -0.0102 0.0924 -0.0005 -0.0025 -0.0037 0.0001 0.0157 -0.0080 11. (0.79203) BD ( 2) C 4 - C 5 ( 34.01%) 0.5832* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0001 0.0012 -0.0002 -0.0001 0.1436 0.0031 0.0276 0.0006 0.9888 0.0204 0.0010 0.0206 0.0017 0.0026 -0.0046 ( 65.99%) 0.8124* C 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0021 0.0001 0.0001 0.1215 0.0009 0.0229 0.0004 0.9923 0.0002 0.0002 -0.0030 0.0008 -0.0008 0.0006 12. (0.99025) BD ( 1) C 4 - C 11 ( 52.05%) 0.7215* C 4 s( 35.03%)p 1.85( 64.94%)d 0.00( 0.03%) -0.0001 0.5919 -0.0039 -0.0004 -0.5621 0.0043 -0.5692 -0.0044 0.0968 -0.0007 0.0142 -0.0029 -0.0027 0.0005 -0.0092 ( 47.95%) 0.6924* C 11 s( 36.00%)p 1.78( 63.96%)d 0.00( 0.04%) 0.0000 0.6000 -0.0071 0.0033 0.5598 0.0197 0.5616 0.0039 -0.1022 -0.0034 0.0188 -0.0021 -0.0029 0.0004 -0.0058 13. (0.98807) BD ( 1) C 5 - C 6 ( 51.26%) 0.7160* C 5 s( 37.59%)p 1.66( 62.38%)d 0.00( 0.03%) 0.0003 -0.6131 0.0028 -0.0008 -0.5311 -0.0151 -0.5789 0.0089 0.0797 0.0021 -0.0155 0.0023 0.0020 -0.0003 0.0076 ( 48.74%) 0.6981* C 6 s( 33.79%)p 1.96( 66.16%)d 0.00( 0.05%) -0.0000 -0.5812 0.0090 -0.0020 0.5295 -0.0086 0.6101 0.0202 -0.0920 0.0007 -0.0172 0.0034 0.0031 0.0009 0.0125 14. (0.99494) BD ( 1) C 5 - N 8 ( 37.93%) 0.6159* C 5 s( 24.71%)p 3.04( 75.16%)d 0.01( 0.13%) -0.0002 0.4970 -0.0072 -0.0033 0.3070 -0.0017 -0.8105 -0.0049 -0.0199 0.0002 -0.0226 -0.0006 0.0014 -0.0238 -0.0161 ( 62.07%) 0.7878* N 8 s( 36.54%)p 1.74( 63.43%)d 0.00( 0.03%) 0.0001 0.6030 0.0418 -0.0036 -0.3161 0.0113 0.7298 -0.0287 0.0295 -0.0009 -0.0132 -0.0004 0.0009 -0.0116 -0.0043 15. (0.98836) BD ( 1) C 6 - H 7 ( 63.88%) 0.7993* C 6 s( 30.52%)p 2.28( 69.44%)d 0.00( 0.05%) -0.0003 0.5522 0.0140 -0.0017 0.8049 -0.0143 -0.1887 0.0090 -0.1028 0.0021 -0.0094 -0.0047 0.0012 0.0151 -0.0119 ( 36.12%) 0.6010* H 7 s(100.00%) 1.0000 0.0031 16. (0.99775) BD ( 1) N 8 - O 9 ( 48.53%) 0.6966* N 8 s( 31.66%)p 2.15( 68.23%)d 0.00( 0.10%) -0.0000 0.5620 -0.0276 0.0038 -0.4784 -0.0147 -0.6713 -0.0509 -0.0057 -0.0027 0.0286 0.0004 0.0002 -0.0077 -0.0131 ( 51.47%) 0.7175* O 9 s( 24.86%)p 3.02( 75.00%)d 0.01( 0.14%) 0.0000 0.4970 -0.0395 0.0013 0.5356 -0.0176 0.6798 -0.0138 0.0212 -0.0004 0.0322 0.0010 0.0015 -0.0091 -0.0164 17. (0.99785) BD ( 1) N 8 - O 10 ( 48.59%) 0.6971* N 8 s( 31.66%)p 2.16( 68.24%)d 0.00( 0.10%) -0.0000 0.5620 -0.0274 0.0042 0.8167 0.0468 -0.1095 -0.0257 -0.0232 -0.0001 -0.0056 -0.0015 -0.0001 0.0289 -0.0129 ( 51.41%) 0.7170* O 10 s( 24.91%)p 3.01( 74.94%)d 0.01( 0.14%) 0.0000 0.4978 -0.0372 0.0015 -0.8619 0.0209 0.0778 0.0046 0.0104 -0.0003 -0.0070 -0.0006 -0.0003 0.0332 -0.0164 18. (0.99281) BD ( 1) C 11 - C 12 ( 50.03%) 0.7073* C 11 s( 32.87%)p 2.04( 67.09%)d 0.00( 0.03%) -0.0001 0.5733 -0.0066 -0.0005 -0.7859 -0.0169 0.1941 -0.0195 0.1221 0.0101 -0.0087 -0.0033 0.0016 0.0140 -0.0063 ( 49.97%) 0.7069* C 12 s( 34.59%)p 1.89( 65.38%)d 0.00( 0.03%) -0.0000 0.5881 -0.0058 0.0010 0.7820 0.0101 -0.1643 -0.0131 -0.1211 0.0163 -0.0052 -0.0063 0.0011 0.0121 -0.0106 19. (0.99034) BD ( 1) C 11 - H 17 ( 63.90%) 0.7994* C 11 s( 31.11%)p 2.21( 68.84%)d 0.00( 0.05%) 0.0003 -0.5575 -0.0173 0.0007 -0.2110 0.0085 0.8022 -0.0020 -0.0162 0.0007 0.0110 -0.0011 -0.0003 0.0172 0.0080 ( 36.10%) 0.6008* H 17 s(100.00%) -1.0000 -0.0067 20. (0.99534) BD ( 1) C 12 - C 13 ( 52.09%) 0.7217* C 12 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0000 0.5931 -0.0057 0.0016 -0.5296 -0.0269 0.0436 0.0026 -0.6037 -0.0109 0.0003 0.0196 -0.0023 0.0024 0.0043 ( 47.91%) 0.6922* C 13 s( 36.83%)p 1.71( 63.12%)d 0.00( 0.05%) 0.0002 0.6069 -0.0035 -0.0012 0.5195 0.0058 -0.0507 -0.0009 0.5989 0.0087 -0.0001 0.0217 -0.0026 0.0051 0.0057 21. (0.99069) BD ( 1) C 12 - H 16 ( 62.35%) 0.7896* C 12 s( 30.15%)p 2.31( 69.80%)d 0.00( 0.05%) -0.0003 0.5489 0.0144 -0.0016 -0.2743 0.0039 0.0801 -0.0012 0.7850 0.0008 -0.0004 -0.0145 0.0037 -0.0016 0.0167 ( 37.65%) 0.6136* H 16 s(100.00%) 1.0000 0.0060 22. (0.99849) BD ( 1) C 13 - O 14 ( 34.21%) 0.5849* C 13 s( 30.75%)p 2.25( 69.13%)d 0.00( 0.12%) 0.0001 -0.5515 0.0572 0.0045 0.8000 0.0754 -0.1526 -0.0137 -0.1488 0.0019 0.0103 0.0121 -0.0020 -0.0250 0.0176 ( 65.79%) 0.8111* O 14 s( 39.38%)p 1.53( 60.27%)d 0.01( 0.35%) -0.0000 -0.6272 0.0188 0.0005 -0.7487 0.0107 0.1474 -0.0024 0.1425 -0.0045 0.0175 0.0174 -0.0027 -0.0436 0.0312 23. (0.99449) BD ( 1) C 13 - H 15 ( 59.63%) 0.7722* C 13 s( 32.51%)p 2.07( 67.42%)d 0.00( 0.07%) 0.0003 -0.5692 -0.0334 -0.0024 -0.2287 0.0252 0.0949 -0.0045 0.7824 -0.0108 0.0016 0.0169 -0.0055 -0.0011 -0.0204 ( 40.37%) 0.6354* H 15 s(100.00%) -0.9999 -0.0114 24. (0.99956) CR ( 1) C 1 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 25. (0.99955) 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 26. (0.99955) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0003 0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 27. (0.99949) 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 28. (0.99937) CR ( 1) C 5 s(100.00%) 1.0000 0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 29. (0.99952) 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 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 30. (0.99977) 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 31. (0.99991) 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 32. (0.99991) 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 33. (0.99957) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0003 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 34. (0.99962) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0003 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 35. (0.99969) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 36. (0.99992) CR ( 1) O 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 37. (0.59097) LP*( 1) N 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 0.0015 -0.0000 -0.0001 -0.0256 -0.0011 0.0280 -0.0018 -0.9990 0.0211 0.0004 -0.0048 0.0119 0.0004 0.0009 38. (0.98861) LP ( 1) O 9 s( 74.65%)p 0.34( 25.34%)d 0.00( 0.00%) -0.0003 0.8640 0.0100 -0.0006 -0.2353 0.0024 -0.4449 0.0038 -0.0100 0.0002 -0.0031 -0.0003 -0.0005 0.0043 0.0046 39. (0.94996) LP ( 2) O 9 s( 0.62%)p99.99( 99.28%)d 0.15( 0.09%) -0.0001 0.0786 0.0081 -0.0016 -0.8097 -0.0087 0.5801 0.0058 0.0251 0.0013 -0.0100 -0.0004 0.0013 -0.0290 -0.0022 40. (0.73834) LP ( 3) O 9 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0038 -0.0009 0.0003 -0.0066 0.0008 0.0335 0.0002 -0.9984 -0.0012 0.0005 -0.0238 -0.0381 -0.0017 -0.0022 41. (0.99063) LP ( 1) O 10 s( 75.14%)p 0.33( 24.86%)d 0.00( 0.01%) -0.0003 0.8668 0.0098 -0.0007 0.4931 -0.0038 -0.0730 0.0005 -0.0109 0.0001 0.0019 0.0002 -0.0002 -0.0042 0.0054 42. (0.94660) LP ( 2) O 10 s( 0.06%)p99.99( 99.84%)d 1.54( 0.10%) -0.0001 0.0248 0.0045 -0.0021 0.1043 0.0013 0.9928 0.0089 0.0414 -0.0002 -0.0302 -0.0013 0.0007 -0.0080 -0.0015 43. (0.75224) LP ( 3) O 10 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0032 -0.0003 0.0002 0.0100 -0.0002 -0.0427 -0.0002 0.9980 0.0016 0.0016 -0.0442 0.0075 -0.0000 0.0014 44. (0.76352) LP ( 1) C 11 s( 0.04%)p99.99( 99.95%)d 0.41( 0.01%) 0.0000 0.0179 0.0059 0.0009 -0.1518 0.0089 -0.0474 0.0004 -0.9865 0.0310 -0.0022 -0.0055 -0.0103 -0.0004 0.0018 45. (0.78876) LP ( 1) C 12 s( 0.08%)p99.99( 99.89%)d 0.25( 0.02%) 0.0001 0.0269 0.0112 0.0009 0.1765 -0.0109 0.9811 -0.0419 -0.0575 0.0041 -0.0066 -0.0019 -0.0127 -0.0014 0.0014 46. (0.37871) LP*( 1) C 13 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0001 0.0033 0.0005 0.1744 -0.0056 0.9817 -0.0241 -0.0680 0.0005 -0.0053 0.0043 0.0215 -0.0043 -0.0027 47. (0.99251) LP ( 1) O 14 s( 60.61%)p 0.65( 39.34%)d 0.00( 0.05%) -0.0003 0.7785 0.0087 0.0000 -0.6059 0.0024 0.1169 -0.0003 0.1124 -0.0003 0.0077 0.0051 -0.0017 -0.0198 0.0052 48. (0.94912) LP ( 2) O 14 s( 0.01%)p 1.00( 99.79%)d 0.00( 0.20%) 0.0000 0.0023 0.0068 0.0003 0.1923 0.0027 0.0388 0.0001 0.9795 0.0097 0.0002 0.0416 -0.0084 0.0083 -0.0122 49. (0.81478) LP ( 3) O 14 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.26%) -0.0000 0.0017 0.0002 -0.0001 0.1775 -0.0011 0.9800 -0.0055 -0.0737 0.0003 0.0470 -0.0054 -0.0089 0.0182 0.0011 50. (0.00236) RY*( 1) C 1 s( 0.39%)p99.99( 91.87%)d19.69( 7.73%) -0.0000 -0.0143 0.0595 0.0136 0.0221 0.6342 0.0228 0.7100 -0.0036 -0.1068 -0.2726 0.0118 0.0393 0.0213 0.0297 51. (0.00136) RY*( 2) C 1 s( 0.26%)p99.99( 98.50%)d 4.80( 1.24%) -0.0000 0.0001 0.0508 0.0010 0.0287 -0.7340 -0.0289 0.6627 -0.0030 0.0740 -0.0072 0.0168 -0.0018 -0.1097 0.0038 52. (0.00055) RY*( 3) C 1 s( 0.00%)p 1.00( 90.95%)d 0.10( 9.05%) 0.0000 0.0000 0.0050 0.0019 -0.0020 -0.1238 -0.0003 -0.0322 -0.0138 -0.9449 0.0211 0.2707 0.1030 0.0342 -0.0709 53. (0.00022) RY*( 4) C 1 s( 0.02%)p99.99( 1.70%)d99.99( 98.28%) 0.0000 -0.0001 0.0110 0.0067 0.0007 -0.0170 0.0001 -0.0053 0.0072 -0.1289 0.0746 -0.6822 0.6955 -0.1166 0.1211 54. (0.00013) RY*( 5) C 1 s( 97.60%)p 0.00( 0.35%)d 0.02( 2.06%) 0.0000 0.0003 0.9817 0.1107 -0.0143 0.0252 -0.0129 -0.0495 0.0023 0.0049 0.1394 0.0047 -0.0280 -0.0170 -0.0041 55. (0.00005) RY*( 6) C 1 s( 1.56%)p 0.80( 1.25%)d62.43( 97.19%) 56. (0.00001) RY*( 7) C 1 s( 97.49%)p 0.00( 0.13%)d 0.02( 2.37%) 57. (0.00000) RY*( 8) C 1 s( 0.96%)p 7.35( 7.09%)d95.35( 91.95%) 58. (0.00001) RY*( 9) C 1 s( 1.72%)p 4.62( 7.95%)d52.51( 90.33%) 59. (0.00001) RY*(10) C 1 s( 0.03%)p10.68( 0.34%)d99.99( 99.63%) 60. (0.00243) RY*( 1) C 2 s( 0.24%)p99.99( 92.38%)d30.77( 7.38%) 0.0000 -0.0125 0.0449 0.0150 -0.0115 -0.3062 0.0315 0.9103 0.0009 0.0159 0.1555 -0.0267 -0.0129 0.2190 0.0277 61. (0.00150) RY*( 2) C 2 s( 0.77%)p99.99( 98.16%)d 1.39( 1.07%) 0.0000 0.0011 0.0875 0.0072 -0.0373 0.9307 -0.0148 0.3098 0.0057 -0.1337 0.0852 0.0111 -0.0112 -0.0559 0.0071 62. (0.00053) RY*( 3) C 2 s( 0.00%)p 1.00( 7.96%)d11.56( 92.04%) 0.0000 0.0000 0.0010 0.0019 0.0027 0.0343 0.0006 0.0042 0.0195 0.2794 0.0592 0.8925 0.2362 0.1188 -0.2245 63. (0.00015) RY*( 4) C 2 s( 0.08%)p99.99( 84.35%)d99.99( 15.57%) -0.0000 0.0001 0.0275 0.0039 0.0008 -0.1265 -0.0004 -0.0277 0.0020 -0.9093 0.0576 0.1794 0.3414 0.0069 -0.0596 64. (0.00012) RY*( 5) C 2 s( 97.16%)p 0.01( 0.86%)d 0.02( 1.99%) -0.0000 0.0034 0.9838 0.0604 0.0079 -0.0754 -0.0192 -0.0333 -0.0006 0.0367 -0.0876 0.0132 -0.0014 -0.1093 0.0086 65. (0.00005) RY*( 6) C 2 s( 0.72%)p 1.53( 1.11%)d99.99( 98.16%) 66. (0.00001) RY*( 7) C 2 s( 99.25%)p 0.00( 0.02%)d 0.01( 0.73%) 67. (0.00000) RY*( 8) C 2 s( 0.02%)p99.99( 7.68%)d99.99( 92.30%) 68. (0.00001) RY*( 9) C 2 s( 1.75%)p 4.34( 7.58%)d51.96( 90.68%) 69. (0.00001) RY*(10) C 2 s( 0.05%)p 1.26( 0.07%)d99.99( 99.88%) 70. (0.00227) RY*( 1) C 3 s( 0.05%)p99.99( 92.46%)d99.99( 7.49%) -0.0000 0.0090 0.0199 0.0040 0.0277 0.9450 -0.0049 -0.1249 -0.0037 -0.1235 -0.1088 -0.0361 0.0221 0.2463 -0.0249 71. (0.00130) RY*( 2) C 3 s( 0.22%)p99.99( 97.37%)d10.93( 2.41%) -0.0000 -0.0167 0.0386 0.0209 -0.0060 0.1292 -0.0263 0.9767 0.0013 -0.0483 -0.1266 0.0223 0.0248 -0.0797 0.0242 72. (0.00046) RY*( 3) C 3 s( 0.24%)p99.99( 94.68%)d20.75( 5.08%) 0.0000 0.0001 0.0483 0.0106 -0.0003 -0.1310 0.0006 -0.0356 -0.0094 -0.9635 0.0199 -0.0707 0.2118 -0.0226 0.0055 73. (0.00021) RY*( 4) C 3 s( 0.20%)p16.45( 3.29%)d99.99( 96.51%) 0.0000 0.0002 0.0437 0.0095 -0.0008 0.0214 0.0001 -0.0041 -0.0105 0.1799 0.1377 0.3083 0.9145 0.0142 -0.1201 74. (0.00018) RY*( 5) C 3 s( 93.45%)p 0.01( 0.87%)d 0.06( 5.67%) 0.0000 0.0021 0.9566 0.1396 0.0178 -0.0423 0.0099 -0.0650 -0.0020 0.0481 -0.2303 0.0167 -0.0199 -0.0203 0.0512 75. (0.00005) RY*( 6) C 3 s( 5.65%)p 0.32( 1.82%)d16.37( 92.52%) 76. (0.00002) RY*( 7) C 3 s( 0.03%)p57.02( 1.93%)d99.99( 98.04%) 77. (0.00002) RY*( 8) C 3 s( 97.96%)p 0.00( 0.12%)d 0.02( 1.91%) 78. (0.00001) RY*( 9) C 3 s( 1.29%)p 5.48( 7.05%)d71.28( 91.66%) 79. (0.00001) RY*(10) C 3 s( 0.94%)p 0.56( 0.52%)d99.99( 98.54%) 80. (0.00341) RY*( 1) C 4 s( 0.19%)p99.99( 97.36%)d13.16( 2.46%) 0.0000 -0.0060 0.0402 0.0145 -0.0010 0.3776 0.0027 -0.9113 -0.0003 -0.0221 -0.0547 0.0300 0.0041 -0.1436 -0.0042 81. (0.00256) RY*( 2) C 4 s( 0.71%)p99.99( 94.50%)d 6.70( 4.79%) -0.0000 -0.0131 0.0801 0.0237 -0.0123 -0.8885 -0.0098 -0.3770 0.0036 0.1144 -0.1760 -0.0411 0.0044 0.1215 0.0215 82. (0.00107) RY*( 3) C 4 s( 0.15%)p59.49( 8.66%)d99.99( 91.19%) -0.0000 -0.0000 0.0381 -0.0019 -0.0041 -0.0007 -0.0015 0.0018 -0.0240 0.2933 0.0817 0.7880 0.4783 0.1052 -0.2107 83. (0.00035) RY*( 4) C 4 s( 0.64%)p10.02( 6.39%)d99.99( 92.98%) -0.0000 0.0000 0.0791 0.0107 0.0016 -0.0289 -0.0001 -0.0060 0.0126 -0.2507 0.1033 -0.4184 0.8577 -0.0795 0.0463 84. (0.00026) RY*( 5) C 4 s( 94.78%)p 0.01( 0.67%)d 0.05( 4.55%) -0.0000 0.0041 0.9735 -0.0019 0.0025 0.0209 -0.0042 0.0768 -0.0004 0.0176 0.0531 0.0280 -0.0941 -0.1804 0.0228 85. (0.00011) RY*( 6) C 4 s( 0.00%)p 1.00( 84.42%)d 0.18( 15.58%) 0.0000 0.0010 0.0021 -0.0018 -0.0029 0.1371 0.0008 0.0196 -0.0108 0.9082 -0.0225 -0.3645 0.0914 0.0281 0.1153 86. (0.00006) RY*( 7) C 4 s( 12.08%)p 0.24( 2.84%)d 7.05( 85.08%) 87. (0.00006) RY*( 8) C 4 s( 5.99%)p 0.65( 3.87%)d15.05( 90.14%) 88. (0.00003) RY*( 9) C 4 s( 70.52%)p 0.02( 1.25%)d 0.40( 28.23%) 89. (0.00001) RY*(10) C 4 s( 15.01%)p 0.01( 0.13%)d 5.65( 84.85%) 90. (0.00392) RY*( 1) C 5 s( 0.11%)p99.99( 99.26%)d 5.81( 0.63%) -0.0000 -0.0037 0.0257 0.0205 -0.0015 0.8422 -0.0065 0.5305 -0.0006 -0.0434 -0.0769 -0.0004 0.0102 0.0180 0.0003 91. (0.00284) RY*( 2) C 5 s( 1.27%)p71.97( 91.66%)d 5.55( 7.07%) -0.0000 -0.0165 0.1100 -0.0193 0.0052 0.5136 -0.0163 -0.8077 -0.0003 -0.0114 0.1432 -0.0258 -0.0107 0.2208 0.0252 92. (0.00078) RY*( 3) C 5 s( 0.03%)p99.99( 97.74%)d69.99( 2.23%) 0.0000 0.0013 0.0174 -0.0035 0.0001 0.0435 0.0002 0.0179 -0.0004 0.9875 0.0231 -0.0550 -0.1335 -0.0239 0.0185 93. (0.00048) RY*( 4) C 5 s( 97.55%)p 0.02( 1.52%)d 0.01( 0.92%) 0.0000 0.0065 0.9876 0.0120 0.0055 -0.0807 -0.0054 0.0911 -0.0006 -0.0186 0.0803 0.0289 -0.0117 -0.0239 0.0353 94. (0.00029) RY*( 5) C 5 s( 0.04%)p20.92( 0.84%)d99.99( 99.12%) 0.0000 -0.0005 0.0188 -0.0069 -0.0004 -0.0043 0.0011 -0.0058 -0.0027 -0.0914 -0.0871 -0.9235 -0.2590 -0.1158 0.2241 95. (0.00019) RY*( 6) C 5 s( 0.03%)p50.67( 1.27%)d99.99( 98.70%) 0.0000 0.0006 0.0156 0.0028 0.0016 -0.0086 -0.0001 0.0095 -0.0018 0.1121 0.0483 -0.2784 0.9514 0.0317 0.0321 96. (0.00014) RY*( 7) C 5 s( 1.39%)p 0.51( 0.71%)d70.52( 97.91%) -0.0000 0.0016 -0.0814 0.0851 -0.0136 0.0665 -0.0123 0.0305 0.0013 -0.0371 0.8280 0.0061 -0.0180 -0.5397 0.0436 97. (0.00011) RY*( 8) C 5 s( 0.38%)p17.86( 6.82%)d99.99( 92.80%) 0.0000 -0.0116 0.0597 -0.0107 -0.0138 0.1159 0.0300 -0.2315 0.0008 0.0094 -0.4927 0.0674 0.0802 -0.7872 -0.2335 98. (0.00003) RY*( 9) C 5 s( 77.84%)p 0.00( 0.24%)d 0.28( 21.92%) 99. (0.00001) RY*(10) C 5 s( 21.42%)p 0.00( 0.08%)d 3.66( 78.50%) 100. (0.00256) RY*( 1) C 6 s( 0.07%)p99.99( 97.47%)d35.14( 2.46%) -0.0000 -0.0042 -0.0158 0.0208 0.0282 0.6976 0.0057 -0.6940 -0.0044 -0.0748 0.0681 0.0178 -0.0067 -0.1386 0.0197 101. (0.00187) RY*( 2) C 6 s( 0.26%)p99.99( 96.17%)d13.51( 3.56%) -0.0000 -0.0127 0.0490 0.0085 0.0090 0.6629 -0.0309 0.7142 0.0004 -0.1058 0.1508 0.0157 -0.0328 -0.1044 0.0258 102. (0.00063) RY*( 3) C 6 s( 0.03%)p99.99( 20.01%)d99.99( 79.97%) 0.0000 -0.0002 0.0140 0.0081 0.0019 0.0546 0.0011 0.0011 0.0161 0.4437 -0.1188 -0.2204 -0.8543 -0.0038 0.0842 103. (0.00025) RY*( 4) C 6 s( 0.38%)p99.99( 74.28%)d66.92( 25.34%) 0.0000 0.0007 0.0609 0.0088 0.0007 -0.1158 0.0009 -0.0299 0.0107 -0.8534 -0.0653 0.1429 -0.4773 0.0309 0.0001 104. (0.00022) RY*( 5) C 6 s( 94.96%)p 0.01( 0.53%)d 0.05( 4.51%) 0.0000 0.0051 0.9689 0.1035 -0.0188 -0.0032 0.0115 -0.0527 0.0014 0.0446 0.1071 -0.0367 0.0357 0.1748 0.0221 105. (0.00005) RY*( 6) C 6 s( 2.20%)p 0.69( 1.53%)d43.70( 96.27%) 106. (0.00002) RY*( 7) C 6 s( 99.10%)p 0.00( 0.11%)d 0.01( 0.79%) 107. (0.00002) RY*( 8) C 6 s( 2.16%)p 2.02( 4.36%)d43.21( 93.47%) 108. (0.00001) RY*( 9) C 6 s( 0.77%)p 7.02( 5.40%)d99.99( 93.83%) 109. (0.00001) RY*(10) C 6 s( 0.09%)p 3.41( 0.32%)d99.99( 99.59%) 110. (0.00073) RY*( 1) H 7 s(100.00%) -0.0031 1.0000 111. (0.00783) RY*( 1) N 8 s( 0.08%)p99.99( 97.01%)d37.17( 2.91%) -0.0000 -0.0002 0.0276 -0.0047 0.0488 -0.9067 0.0190 -0.3800 0.0017 0.0275 0.1201 0.0018 0.0164 -0.1202 0.0020 112. (0.00470) RY*( 2) N 8 s( 8.21%)p 7.09( 58.26%)d 4.08( 33.53%) 0.0000 0.0554 0.2644 0.0957 0.0147 -0.2938 -0.0357 0.7028 -0.0017 0.0283 -0.4385 -0.0077 0.0236 -0.3773 0.0014 113. (0.00286) RY*( 3) N 8 s( 0.06%)p 0.15( 0.01%)d99.99( 99.94%) -0.0000 0.0008 -0.0154 0.0179 -0.0005 -0.0019 0.0007 0.0063 0.0004 0.0062 -0.0210 0.9203 0.3880 0.0373 -0.0017 114. (0.00170) RY*( 4) N 8 s( 18.29%)p 0.99( 18.11%)d 3.48( 63.60%) -0.0000 0.0224 0.3808 0.1933 -0.0033 -0.1765 -0.0049 0.3863 -0.0000 0.0261 0.4572 -0.0023 -0.0337 0.6447 -0.1010 115. (0.00143) RY*( 5) N 8 s( 0.37%)p10.90( 4.06%)d99.99( 95.57%) -0.0000 0.0055 0.0452 0.0407 0.0241 0.1192 0.0111 0.1554 -0.0013 -0.0388 0.7461 0.0292 0.0301 -0.6296 -0.0288 116. (0.00090) RY*( 6) N 8 s( 0.00%)p 1.00( 13.90%)d 6.19( 86.10%) 0.0000 -0.0007 0.0067 -0.0000 -0.0015 0.0288 -0.0017 -0.0084 0.0198 0.3711 0.0225 -0.3621 0.8521 0.0291 0.0498 117. (0.00013) RY*( 7) N 8 s( 82.28%)p 0.02( 1.78%)d 0.19( 15.94%) -0.0000 -0.0168 -0.2087 0.8826 -0.0074 0.0300 0.0173 -0.1111 -0.0004 -0.0646 -0.0860 -0.0361 0.0390 -0.0602 -0.3816 118. (0.00009) RY*( 8) N 8 s( 72.97%)p 0.31( 22.46%)d 0.06( 4.57%) 119. (0.00004) RY*( 9) N 8 s( 1.91%)p44.22( 84.45%)d 7.14( 13.64%) 120. (0.00001) RY*(10) N 8 s( 15.96%)p 0.01( 0.09%)d 5.26( 83.95%) 121. (0.00124) RY*( 1) O 9 s( 2.06%)p45.80( 94.51%)d 1.66( 3.43%) 0.0000 0.0063 0.1323 -0.0557 0.0051 0.8404 0.0117 -0.4789 0.0020 0.0970 -0.0636 -0.0274 -0.0097 -0.1711 -0.0100 122. (0.00101) RY*( 2) O 9 s( 0.11%)p99.99( 95.30%)d41.79( 4.59%) -0.0000 0.0011 0.0331 -0.0004 -0.0000 0.0988 0.0025 -0.0197 -0.0078 -0.9710 -0.0080 0.1597 0.1418 -0.0144 -0.0047 123. (0.00074) RY*( 3) O 9 s( 78.57%)p 0.19( 14.89%)d 0.08( 6.54%) 0.0000 0.0077 0.8750 0.1418 0.0268 0.0815 0.0217 0.3742 -0.0001 0.0321 0.2376 0.0175 -0.0038 -0.0883 0.0291 124. (0.00013) RY*( 4) O 9 s( 22.61%)p 2.60( 58.88%)d 0.82( 18.52%) 0.0000 0.0022 -0.3195 0.3521 -0.0099 0.4867 0.0118 0.5929 0.0036 0.0018 0.0351 -0.1288 0.0131 0.3859 -0.1351 125. (0.00002) RY*( 5) O 9 s( 77.93%)p 0.13( 10.06%)d 0.15( 12.00%) 126. (0.00001) RY*( 6) O 9 s( 3.77%)p 0.72( 2.70%)d24.83( 93.54%) 127. (0.00001) RY*( 7) O 9 s( 0.53%)p 6.88( 3.67%)d99.99( 95.79%) 128. (0.00002) RY*( 8) O 9 s( 0.22%)p11.88( 2.62%)d99.99( 97.16%) 129. (0.00000) RY*( 9) O 9 s( 7.77%)p 2.29( 17.76%)d 9.58( 74.47%) 130. (0.00000) RY*(10) O 9 s( 6.28%)p 0.03( 0.19%)d14.89( 93.52%) 131. (0.00118) RY*( 1) O 10 s( 4.99%)p18.19( 90.75%)d 0.85( 4.26%) 0.0000 0.0065 0.2182 -0.0472 -0.0159 -0.2495 0.0024 -0.9133 -0.0004 -0.1044 -0.2019 -0.0211 0.0018 -0.0360 -0.0126 132. (0.00100) RY*( 2) O 10 s( 0.04%)p99.99( 95.43%)d99.99( 4.53%) 0.0000 0.0005 0.0198 0.0023 -0.0012 -0.0083 0.0005 -0.1039 0.0078 0.9713 -0.0234 0.2111 0.0106 0.0045 -0.0069 133. (0.00067) RY*( 3) O 10 s( 72.80%)p 0.27( 19.93%)d 0.10( 7.27%) 0.0000 0.0067 0.8406 0.1463 -0.0293 -0.3459 -0.0010 0.2805 0.0003 0.0094 -0.0185 -0.0057 -0.0079 0.2669 0.0318 134. (0.00006) RY*( 4) O 10 s( 18.84%)p 3.33( 62.73%)d 0.98( 18.43%) 135. (0.00003) RY*( 5) O 10 s( 2.36%)p 0.97( 2.28%)d40.48( 95.36%) 136. (0.00001) RY*( 6) O 10 s( 6.27%)p 1.62( 10.14%)d13.32( 83.58%) 137. (0.00001) RY*( 7) O 10 s( 76.73%)p 0.17( 12.96%)d 0.13( 10.30%) 138. (0.00000) RY*( 8) O 10 s( 0.52%)p 8.18( 4.22%)d99.99( 95.27%) 139. (0.00001) RY*( 9) O 10 s( 8.92%)p 0.19( 1.68%)d10.02( 89.40%) 140. (0.00000) RY*(10) O 10 s( 8.41%)p 0.05( 0.44%)d10.84( 91.15%) 141. (0.00292) RY*( 1) C 11 s( 1.28%)p76.24( 97.33%)d 1.09( 1.39%) -0.0000 -0.0033 0.1121 0.0138 0.0082 0.2773 -0.0015 -0.0214 0.0315 0.9460 0.0086 -0.0867 0.0732 0.0045 0.0305 142. (0.00200) RY*( 2) C 11 s( 1.04%)p89.65( 92.99%)d 5.76( 5.97%) -0.0000 0.0010 0.1018 -0.0010 0.0070 -0.7523 0.0202 0.5597 -0.0011 0.2242 -0.0946 0.0226 0.0209 -0.2218 -0.0246 143. (0.00055) RY*( 3) C 11 s( 31.91%)p 0.17( 5.43%)d 1.96( 62.66%) -0.0000 -0.0010 0.5641 0.0285 -0.0008 0.1938 0.0263 -0.0504 0.0014 -0.1164 -0.7201 0.0281 0.0359 -0.3242 -0.0290 144. (0.00050) RY*( 4) C 11 s( 4.89%)p18.34( 89.68%)d 1.11( 5.43%) -0.0000 -0.0080 0.2199 -0.0219 0.0303 -0.5574 0.0069 -0.7559 -0.0056 0.1168 -0.0446 -0.0216 0.0230 0.2253 -0.0239 145. (0.00016) RY*( 5) C 11 s( 5.69%)p 0.10( 0.57%)d16.48( 93.74%) 0.0000 0.0003 0.2377 0.0191 -0.0046 -0.0082 0.0002 0.0296 0.0094 -0.0684 0.1659 -0.7793 -0.4865 -0.0811 0.2435 146. (0.00011) RY*( 6) C 11 s( 51.18%)p 0.04( 1.90%)d 0.92( 46.92%) 0.0000 0.0000 0.6948 0.1704 -0.0175 0.0729 0.0027 0.0846 0.0017 -0.0788 0.5978 0.3308 0.0142 -0.0105 -0.0460 147. (0.00003) RY*( 7) C 11 s( 9.44%)p 0.96( 9.08%)d 8.63( 81.48%) 148. (0.00001) RY*( 8) C 11 s( 0.72%)p 2.06( 1.49%)d99.99( 97.79%) 149. (0.00002) RY*( 9) C 11 s( 93.69%)p 0.02( 1.44%)d 0.05( 4.87%) 150. (0.00001) RY*(10) C 11 s( 0.15%)p 1.58( 0.24%)d99.99( 99.61%) 151. (0.00225) RY*( 1) C 12 s( 0.81%)p99.99( 94.43%)d 5.85( 4.75%) 0.0000 -0.0103 0.0866 0.0229 0.0060 -0.8898 -0.0230 -0.2532 0.0195 0.2958 -0.0817 0.1479 -0.0308 0.0411 -0.1279 152. (0.00194) RY*( 2) C 12 s( 0.29%)p99.99( 95.39%)d14.66( 4.31%) -0.0000 -0.0056 0.0532 -0.0092 -0.0196 0.2214 -0.0355 -0.9455 -0.0067 -0.0962 -0.1272 -0.0930 0.0438 -0.1004 0.0794 153. (0.00060) RY*( 3) C 12 s( 47.89%)p 0.08( 3.89%)d 1.01( 48.22%) -0.0000 -0.0020 0.6920 0.0073 0.0074 -0.1449 -0.0069 0.1081 -0.0254 -0.0740 0.0485 -0.5984 0.1470 -0.1044 0.2989 154. (0.00035) RY*( 4) C 12 s( 33.35%)p 0.99( 33.09%)d 1.01( 33.57%) -0.0000 -0.0008 0.5773 0.0121 -0.0053 0.3001 -0.0048 -0.0094 -0.0047 0.4906 0.0604 0.5601 -0.0868 0.0324 0.0985 155. (0.00025) RY*( 5) C 12 s( 8.16%)p 8.06( 65.74%)d 3.20( 26.10%) 0.0000 0.0018 0.2660 0.1042 0.0271 -0.1731 -0.0058 0.0094 0.0136 -0.7915 0.0599 0.4794 -0.1136 -0.0990 0.0701 156. (0.00010) RY*( 6) C 12 s( 0.48%)p 4.91( 2.37%)d99.99( 97.15%) 157. (0.00003) RY*( 7) C 12 s( 15.48%)p 0.14( 2.22%)d 5.32( 82.30%) 158. (0.00002) RY*( 8) C 12 s( 8.91%)p 0.22( 1.92%)d10.00( 89.16%) 159. (0.00001) RY*( 9) C 12 s( 84.42%)p 0.00( 0.29%)d 0.18( 15.30%) 160. (0.00000) RY*(10) C 12 s( 0.19%)p 4.23( 0.82%)d99.99( 98.98%) 161. (0.00600) RY*( 1) C 13 s( 12.56%)p 6.84( 85.92%)d 0.12( 1.52%) 0.0000 0.0553 0.3456 -0.0563 -0.0693 0.8976 0.0121 -0.1722 -0.0024 -0.1377 -0.0165 0.0755 -0.0211 0.0522 -0.0777 162. (0.00194) RY*( 2) C 13 s( 27.12%)p 0.49( 13.35%)d 2.20( 59.53%) -0.0000 0.0004 0.5206 0.0153 -0.0108 -0.1615 0.0020 -0.0137 0.0427 -0.3244 0.0468 -0.6989 0.1705 -0.0805 0.2629 163. (0.00115) RY*( 3) C 13 s( 20.14%)p 3.49( 70.32%)d 0.47( 9.54%) 0.0000 -0.0014 0.4483 0.0207 -0.0380 -0.0178 0.0071 0.0305 0.0224 0.8366 0.1968 0.0636 0.0435 -0.0822 0.2096 164. (0.00110) RY*( 4) C 13 s( 0.47%)p 4.83( 2.28%)d99.99( 97.25%) 0.0000 -0.0001 0.0686 0.0040 -0.0051 0.0185 0.0025 0.0760 0.0060 0.1289 -0.8882 -0.0569 -0.2402 -0.3367 0.0964 165. (0.00018) RY*( 5) C 13 s( 30.76%)p 0.82( 25.27%)d 1.43( 43.97%) 0.0000 -0.0018 0.5508 0.0650 -0.0215 -0.3364 -0.0019 -0.1087 0.0078 -0.3567 -0.0080 0.6458 -0.1363 -0.0445 0.0441 166. (0.00005) RY*( 6) C 13 s( 84.42%)p 0.08( 6.74%)d 0.10( 8.84%) 167. (0.00004) RY*( 7) C 13 s( 6.36%)p14.49( 92.14%)d 0.24( 1.51%) 168. (0.00001) RY*( 8) C 13 s( 6.62%)p 0.45( 2.99%)d13.65( 90.39%) 169. (0.00001) RY*( 9) C 13 s( 11.15%)p 0.12( 1.32%)d 7.85( 87.52%) 170. (0.00000) RY*(10) C 13 s( 0.30%)p 0.20( 0.06%)d99.99( 99.64%) 171. (0.00146) RY*( 1) O 14 s( 1.70%)p57.94( 98.22%)d 0.05( 0.09%) -0.0000 -0.0006 0.1264 -0.0311 -0.0002 0.1815 -0.0007 0.0386 -0.0117 0.9735 0.0051 0.0233 -0.0054 -0.0137 0.0086 172. (0.00055) RY*( 2) O 14 s( 0.10%)p99.99( 97.27%)d26.76( 2.63%) -0.0000 0.0000 0.0309 0.0053 0.0024 0.1889 0.0101 0.9648 -0.0007 -0.0775 -0.1136 -0.0171 -0.1095 -0.0296 0.0147 173. (0.00014) RY*( 3) O 14 s( 38.02%)p 1.20( 45.56%)d 0.43( 16.42%) 0.0000 0.0155 0.6153 -0.0368 0.0406 0.6236 -0.0085 -0.1562 -0.0118 -0.2009 0.1027 0.1301 -0.0083 -0.2510 0.2714 174. (0.00004) RY*( 4) O 14 s( 49.62%)p 0.01( 0.27%)d 1.01( 50.11%) 175. (0.00001) RY*( 5) O 14 s( 40.75%)p 1.19( 48.65%)d 0.26( 10.60%) 176. (0.00000) RY*( 6) O 14 s( 1.41%)p 3.21( 4.51%)d66.91( 94.09%) 177. (0.00000) RY*( 7) O 14 s( 51.95%)p 0.01( 0.26%)d 0.92( 47.78%) 178. (0.00000) RY*( 8) O 14 s( 0.80%)p 1.61( 1.28%)d99.99( 97.93%) 179. (0.00001) RY*( 9) O 14 s( 10.88%)p 0.24( 2.57%)d 7.95( 86.55%) 180. (0.00000) RY*(10) O 14 s( 4.78%)p 0.47( 2.27%)d19.45( 92.95%) 181. (0.00159) RY*( 1) H 15 s(100.00%) -0.0114 0.9999 182. (0.00139) RY*( 1) H 16 s(100.00%) -0.0060 1.0000 183. (0.00092) RY*( 1) H 17 s(100.00%) -0.0067 1.0000 184. (0.00058) RY*( 1) H 18 s(100.00%) -0.0044 1.0000 185. (0.00039) RY*( 1) H 19 s(100.00%) -0.0010 1.0000 186. (0.00035) RY*( 1) H 20 s(100.00%) -0.0025 1.0000 187. (0.00820) BD*( 1) C 1 - C 2 ( 49.82%) 0.7058* C 1 s( 34.82%)p 1.87( 65.15%)d 0.00( 0.04%) 0.0000 -0.5900 0.0063 -0.0010 0.7761 0.0084 -0.1950 -0.0364 -0.0986 -0.0000 0.0048 0.0042 -0.0006 -0.0159 0.0093 ( 50.18%) -0.7084* C 2 s( 34.57%)p 1.89( 65.39%)d 0.00( 0.04%) 0.0000 -0.5879 0.0076 -0.0003 -0.7875 -0.0213 0.1485 -0.0293 0.1018 0.0037 0.0088 0.0043 -0.0010 -0.0138 0.0114 188. (0.00759) BD*( 1) C 1 - C 6 ( 50.27%) 0.7090* C 1 s( 34.86%)p 1.87( 65.10%)d 0.00( 0.04%) 0.0000 0.5904 -0.0071 0.0012 0.2547 0.0362 -0.7646 -0.0060 -0.0102 -0.0047 -0.0074 0.0000 0.0000 -0.0157 -0.0100 ( 49.73%) -0.7052* C 6 s( 35.66%)p 1.80( 64.30%)d 0.00( 0.04%) -0.0001 0.5971 -0.0117 -0.0004 -0.2281 0.0278 0.7678 0.0225 0.0087 -0.0042 -0.0118 -0.0007 0.0007 -0.0106 -0.0110 189. (0.15655) BD*( 2) C 1 - C 6 ( 39.64%) 0.6296* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0003 -0.0000 0.0000 -0.1334 0.0024 -0.0310 0.0006 -0.9902 0.0178 0.0025 0.0041 0.0179 0.0000 -0.0019 ( 60.36%) -0.7769* C 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 0.0020 0.0003 0.0001 -0.1349 0.0005 -0.0304 0.0006 -0.9900 0.0023 -0.0023 0.0155 -0.0217 0.0028 -0.0025 190. (0.00569) BD*( 1) C 1 - H 20 ( 37.17%) 0.6096* C 1 s( 30.29%)p 2.30( 69.66%)d 0.00( 0.05%) 0.0003 -0.5502 -0.0133 0.0007 -0.5595 0.0101 -0.6119 0.0104 0.0943 -0.0017 -0.0187 0.0028 0.0031 0.0013 0.0100 ( 62.83%) -0.7927* H 20 s(100.00%) -1.0000 -0.0025 191. (0.00679) BD*( 1) C 2 - C 3 ( 50.48%) 0.7105* C 2 s( 35.40%)p 1.82( 64.55%)d 0.00( 0.04%) -0.0000 0.5949 -0.0106 0.0001 -0.5424 -0.0352 -0.5850 0.0088 0.0886 0.0045 0.0159 -0.0025 -0.0028 -0.0047 -0.0113 ( 49.52%) -0.7037* C 3 s( 36.49%)p 1.74( 63.47%)d 0.00( 0.04%) 0.0000 0.6040 -0.0114 0.0008 0.5264 -0.0122 0.5903 0.0342 -0.0891 0.0009 0.0164 -0.0027 -0.0027 0.0009 -0.0087 192. (0.13655) BD*( 2) C 2 - C 3 ( 59.07%) 0.7685* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0005 -0.0001 -0.0001 0.1328 -0.0014 0.0273 -0.0005 0.9904 -0.0093 -0.0036 -0.0114 -0.0240 -0.0010 0.0040 ( 40.93%) -0.6398* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0002 0.0002 0.0001 0.1358 -0.0013 0.0281 -0.0001 0.9901 -0.0094 0.0015 0.0174 0.0067 0.0023 -0.0046 193. (0.00623) BD*( 1) C 2 - H 19 ( 37.59%) 0.6131* C 2 s( 29.99%)p 2.33( 69.95%)d 0.00( 0.05%) 0.0003 -0.5475 -0.0131 0.0008 0.2566 -0.0059 -0.7958 0.0159 -0.0122 0.0004 0.0115 0.0006 -0.0004 0.0154 0.0127 ( 62.41%) -0.7900* H 19 s(100.00%) -1.0000 -0.0010 194. (0.01155) BD*( 1) C 3 - C 4 ( 51.34%) 0.7165* C 3 s( 33.70%)p 1.97( 66.25%)d 0.00( 0.04%) 0.0000 0.5805 -0.0013 0.0029 0.2136 -0.0150 -0.7852 -0.0101 -0.0071 0.0021 -0.0108 -0.0004 0.0006 -0.0135 -0.0109 ( 48.66%) -0.6976* C 4 s( 32.19%)p 2.11( 67.77%)d 0.00( 0.04%) -0.0003 0.5674 0.0002 -0.0004 -0.2078 -0.0133 0.7964 -0.0042 0.0073 0.0017 -0.0054 -0.0007 -0.0000 -0.0138 -0.0120 195. (0.00749) BD*( 1) C 3 - H 18 ( 37.08%) 0.6090* C 3 s( 29.76%)p 2.36( 70.19%)d 0.00( 0.05%) -0.0004 0.5454 0.0129 -0.0021 -0.8109 0.0143 0.1812 0.0073 0.1060 -0.0022 -0.0081 -0.0047 0.0011 0.0175 -0.0105 ( 62.92%) -0.7932* H 18 s(100.00%) 1.0000 0.0044 196. (0.01556) BD*( 1) C 4 - C 5 ( 50.06%) 0.7075* C 4 s( 32.72%)p 2.06( 67.24%)d 0.00( 0.04%) -0.0001 0.5720 -0.0008 0.0009 0.7872 -0.0094 -0.2012 -0.0112 -0.1094 0.0013 -0.0071 -0.0048 0.0006 0.0145 -0.0120 ( 49.94%) -0.7067* C 5 s( 37.64%)p 1.66( 62.33%)d 0.00( 0.03%) -0.0002 0.6135 0.0033 0.0021 -0.7800 0.0076 0.0782 -0.0102 0.0924 -0.0005 -0.0025 -0.0037 0.0001 0.0157 -0.0080 197. (0.28044) BD*( 2) C 4 - C 5 ( 65.99%) 0.8124* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0001 0.0012 -0.0002 -0.0001 0.1436 0.0031 0.0276 0.0006 0.9888 0.0204 0.0010 0.0206 0.0017 0.0026 -0.0046 ( 34.01%) -0.5832* C 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0021 0.0001 0.0001 0.1215 0.0009 0.0229 0.0004 0.9923 0.0002 0.0002 -0.0030 0.0008 -0.0008 0.0006 198. (0.01561) BD*( 1) C 4 - C 11 ( 47.95%) 0.6924* C 4 s( 35.03%)p 1.85( 64.94%)d 0.00( 0.03%) 0.0001 -0.5919 0.0039 0.0004 0.5621 -0.0043 0.5692 0.0044 -0.0968 0.0007 -0.0142 0.0029 0.0027 -0.0005 0.0092 ( 52.05%) -0.7215* C 11 s( 36.00%)p 1.78( 63.96%)d 0.00( 0.04%) -0.0000 -0.6000 0.0071 -0.0033 -0.5598 -0.0197 -0.5616 -0.0039 0.1022 0.0034 -0.0188 0.0021 0.0029 -0.0004 0.0058 199. (0.00935) BD*( 1) C 5 - C 6 ( 48.74%) 0.6981* C 5 s( 37.59%)p 1.66( 62.38%)d 0.00( 0.03%) -0.0003 0.6131 -0.0028 0.0008 0.5311 0.0151 0.5789 -0.0089 -0.0797 -0.0021 0.0155 -0.0023 -0.0020 0.0003 -0.0076 ( 51.26%) -0.7160* C 6 s( 33.79%)p 1.96( 66.16%)d 0.00( 0.05%) 0.0000 0.5812 -0.0090 0.0020 -0.5295 0.0086 -0.6101 -0.0202 0.0920 -0.0007 0.0172 -0.0034 -0.0031 -0.0009 -0.0125 200. (0.04999) BD*( 1) C 5 - N 8 ( 62.07%) 0.7878* C 5 s( 24.71%)p 3.04( 75.16%)d 0.01( 0.13%) -0.0002 0.4970 -0.0072 -0.0033 0.3070 -0.0017 -0.8105 -0.0049 -0.0199 0.0002 -0.0226 -0.0006 0.0014 -0.0238 -0.0161 ( 37.93%) -0.6159* N 8 s( 36.54%)p 1.74( 63.43%)d 0.00( 0.03%) 0.0001 0.6030 0.0418 -0.0036 -0.3161 0.0113 0.7298 -0.0287 0.0295 -0.0009 -0.0132 -0.0004 0.0009 -0.0116 -0.0043 201. (0.00749) BD*( 1) C 6 - H 7 ( 36.12%) 0.6010* C 6 s( 30.52%)p 2.28( 69.44%)d 0.00( 0.05%) 0.0003 -0.5522 -0.0140 0.0017 -0.8049 0.0143 0.1887 -0.0090 0.1028 -0.0021 0.0094 0.0047 -0.0012 -0.0151 0.0119 ( 63.88%) -0.7993* H 7 s(100.00%) -1.0000 -0.0031 202. (0.02860) BD*( 1) N 8 - O 9 ( 51.47%) 0.7175* N 8 s( 31.66%)p 2.15( 68.23%)d 0.00( 0.10%) -0.0000 0.5620 -0.0276 0.0038 -0.4784 -0.0147 -0.6713 -0.0509 -0.0057 -0.0027 0.0286 0.0004 0.0002 -0.0077 -0.0131 ( 48.53%) -0.6966* O 9 s( 24.86%)p 3.02( 75.00%)d 0.01( 0.14%) 0.0000 0.4970 -0.0395 0.0013 0.5356 -0.0176 0.6798 -0.0138 0.0212 -0.0004 0.0322 0.0010 0.0015 -0.0091 -0.0164 203. (0.02795) BD*( 1) N 8 - O 10 ( 51.41%) 0.7170* N 8 s( 31.66%)p 2.16( 68.24%)d 0.00( 0.10%) -0.0000 0.5620 -0.0274 0.0042 0.8167 0.0468 -0.1095 -0.0257 -0.0232 -0.0001 -0.0056 -0.0015 -0.0001 0.0289 -0.0129 ( 48.59%) -0.6971* O 10 s( 24.91%)p 3.01( 74.94%)d 0.01( 0.14%) 0.0000 0.4978 -0.0372 0.0015 -0.8619 0.0209 0.0778 0.0046 0.0104 -0.0003 -0.0070 -0.0006 -0.0003 0.0332 -0.0164 204. (0.00686) BD*( 1) C 11 - C 12 ( 49.97%) 0.7069* C 11 s( 32.87%)p 2.04( 67.09%)d 0.00( 0.03%) 0.0001 -0.5733 0.0066 0.0005 0.7859 0.0169 -0.1941 0.0195 -0.1221 -0.0101 0.0087 0.0033 -0.0016 -0.0140 0.0063 ( 50.03%) -0.7073* C 12 s( 34.59%)p 1.89( 65.38%)d 0.00( 0.03%) 0.0000 -0.5881 0.0058 -0.0010 -0.7820 -0.0101 0.1643 0.0131 0.1211 -0.0163 0.0052 0.0063 -0.0011 -0.0121 0.0106 205. (0.01507) BD*( 1) C 11 - H 17 ( 36.10%) 0.6008* C 11 s( 31.11%)p 2.21( 68.84%)d 0.00( 0.05%) -0.0003 0.5575 0.0173 -0.0007 0.2110 -0.0085 -0.8022 0.0020 0.0162 -0.0007 -0.0110 0.0011 0.0003 -0.0172 -0.0080 ( 63.90%) -0.7994* H 17 s(100.00%) 1.0000 0.0067 206. (0.02855) BD*( 1) C 12 - C 13 ( 47.91%) 0.6922* C 12 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0000 -0.5931 0.0057 -0.0016 0.5296 0.0269 -0.0436 -0.0026 0.6037 0.0109 -0.0003 -0.0196 0.0023 -0.0024 -0.0043 ( 52.09%) -0.7217* C 13 s( 36.83%)p 1.71( 63.12%)d 0.00( 0.05%) -0.0002 -0.6069 0.0035 0.0012 -0.5195 -0.0058 0.0507 0.0009 -0.5989 -0.0087 0.0001 -0.0217 0.0026 -0.0051 -0.0057 207. (0.01513) BD*( 1) C 12 - H 16 ( 37.65%) 0.6136* C 12 s( 30.15%)p 2.31( 69.80%)d 0.00( 0.05%) 0.0003 -0.5489 -0.0144 0.0016 0.2743 -0.0039 -0.0801 0.0012 -0.7850 -0.0008 0.0004 0.0145 -0.0037 0.0016 -0.0167 ( 62.35%) -0.7896* H 16 s(100.00%) -1.0000 -0.0060 208. (0.00366) BD*( 1) C 13 - O 14 ( 65.79%) 0.8111* C 13 s( 30.75%)p 2.25( 69.13%)d 0.00( 0.12%) 0.0001 -0.5515 0.0572 0.0045 0.8000 0.0754 -0.1526 -0.0137 -0.1488 0.0019 0.0103 0.0121 -0.0020 -0.0250 0.0176 ( 34.21%) -0.5849* O 14 s( 39.38%)p 1.53( 60.27%)d 0.01( 0.35%) -0.0000 -0.6272 0.0188 0.0005 -0.7487 0.0107 0.1474 -0.0024 0.1425 -0.0045 0.0175 0.0174 -0.0027 -0.0436 0.0312 209. (0.02944) BD*( 1) C 13 - H 15 ( 40.37%) 0.6354* C 13 s( 32.51%)p 2.07( 67.42%)d 0.00( 0.07%) -0.0003 0.5692 0.0334 0.0024 0.2287 -0.0252 -0.0949 0.0045 -0.7824 0.0108 -0.0016 -0.0169 0.0055 0.0011 0.0204 ( 59.63%) -0.7722* H 15 s(100.00%) 0.9999 0.0114 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 82.9 167.7 83.1 163.6 4.1 97.3 351.6 3.9 2. BD ( 1) C 1 - C 6 90.6 287.3 91.0 290.7 3.4 89.7 104.2 3.1 3. BD ( 2) C 1 - C 6 90.6 287.3 172.1 193.1 89.9 172.1 192.5 90.0 5. BD ( 1) C 2 - C 3 83.6 228.0 83.5 224.9 3.1 96.2 50.5 2.5 6. BD ( 2) C 2 - C 3 83.6 228.0 7.8 11.6 89.9 8.0 11.7 89.9 10. BD ( 1) C 4 - C 5 97.2 349.5 97.6 344.7 4.8 83.2 175.0 5.4 11. BD ( 2) C 4 - C 5 97.2 349.5 8.4 10.9 89.4 7.2 10.8 89.4 12. BD ( 1) C 4 - C 11 82.8 224.0 83.1 225.8 1.8 -- -- -- 13. BD ( 1) C 5 - C 6 96.1 48.5 95.9 46.2 2.2 83.6 230.4 2.0 14. BD ( 1) C 5 - N 8 91.7 292.7 91.3 290.5 2.2 -- -- -- 15. BD ( 1) C 6 - H 7 96.9 346.1 97.1 347.2 1.1 -- -- -- 16. BD ( 1) N 8 - O 9 91.0 231.8 90.5 235.7 3.9 -- -- -- 17. BD ( 1) N 8 - O 10 91.1 355.0 91.5 351.1 3.9 -- -- -- 18. BD ( 1) C 11 - C 12 81.7 167.7 -- -- -- 97.4 347.4 1.0 19. BD ( 1) C 11 - H 17 90.1 285.3 88.9 284.2 1.7 -- -- -- 20. BD ( 1) C 12 - C 13 137.0 174.5 -- -- -- 41.0 354.4 2.0 21. BD ( 1) C 12 - H 16 21.7 163.4 19.7 163.7 2.0 -- -- -- 23. BD ( 1) C 13 - H 15 159.0 339.6 163.9 336.0 5.1 -- -- -- 37. LP*( 1) N 8 -- -- 177.8 135.5 -- -- -- -- 38. LP ( 1) O 9 -- -- 91.1 242.2 -- -- -- -- 39. LP ( 2) O 9 -- -- 88.5 144.4 -- -- -- -- 40. LP ( 3) O 9 -- -- 178.0 99.8 -- -- -- -- 42. LP ( 2) O 10 -- -- 87.7 84.0 -- -- -- -- 43. LP ( 3) O 10 -- -- 2.5 282.9 -- -- -- -- 44. LP ( 1) C 11 -- -- 171.1 198.2 -- -- -- -- 45. LP ( 1) C 12 -- -- 93.2 80.0 -- -- -- -- 46. LP*( 1) C 13 -- -- 94.0 80.0 -- -- -- -- 47. LP ( 1) O 14 -- -- 79.7 169.1 -- -- -- -- 48. LP ( 2) O 14 -- -- 11.4 11.3 -- -- -- -- 49. LP ( 3) O 14 -- -- 94.2 79.7 -- -- -- -- 189. BD*( 2) C 1 - C 6 90.6 287.3 172.1 193.1 89.9 172.1 192.5 90.0 192. BD*( 2) C 2 - C 3 83.6 228.0 7.8 11.6 89.9 8.0 11.7 89.9 197. BD*( 2) C 4 - C 5 97.2 349.5 8.4 10.9 89.4 7.2 10.8 89.4 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 / 70. RY*( 1) C 3 0.31 1.97 0.031 1. BD ( 1) C 1 - C 2 / 71. RY*( 2) C 3 0.83 1.52 0.045 1. BD ( 1) C 1 - C 2 /101. RY*( 2) C 6 1.13 1.59 0.054 1. BD ( 1) C 1 - C 2 /188. BD*( 1) C 1 - C 6 1.06 1.27 0.046 1. BD ( 1) C 1 - C 2 /190. BD*( 1) C 1 - H 20 0.52 1.17 0.031 1. BD ( 1) C 1 - C 2 /191. BD*( 1) C 2 - C 3 1.25 1.29 0.051 1. BD ( 1) C 1 - C 2 /193. BD*( 1) C 2 - H 19 0.53 1.17 0.031 1. BD ( 1) C 1 - C 2 /195. BD*( 1) C 3 - H 18 1.19 1.17 0.047 1. BD ( 1) C 1 - C 2 /201. BD*( 1) C 6 - H 7 1.18 1.18 0.047 2. BD ( 1) C 1 - C 6 / 60. RY*( 1) C 2 0.35 1.97 0.033 2. BD ( 1) C 1 - C 6 / 61. RY*( 2) C 2 0.68 1.40 0.039 2. BD ( 1) C 1 - C 6 / 90. RY*( 1) C 5 0.47 1.85 0.037 2. BD ( 1) C 1 - C 6 / 91. RY*( 2) C 5 0.78 1.91 0.049 2. BD ( 1) C 1 - C 6 /187. BD*( 1) C 1 - C 2 1.07 1.27 0.046 2. BD ( 1) C 1 - C 6 /190. BD*( 1) C 1 - H 20 0.50 1.18 0.031 2. BD ( 1) C 1 - C 6 /193. BD*( 1) C 2 - H 19 1.15 1.18 0.047 2. BD ( 1) C 1 - C 6 /199. BD*( 1) C 5 - C 6 1.41 1.27 0.053 2. BD ( 1) C 1 - C 6 /200. BD*( 1) C 5 - N 8 1.80 1.00 0.055 2. BD ( 1) C 1 - C 6 /201. BD*( 1) C 6 - H 7 0.70 1.19 0.036 3. BD ( 2) C 1 - C 6 / 62. RY*( 3) C 2 0.43 2.10 0.041 3. BD ( 2) C 1 - C 6 / 63. RY*( 4) C 2 0.35 1.05 0.026 3. BD ( 2) C 1 - C 6 /189. BD*( 2) C 1 - C 6 0.52 0.29 0.016 3. BD ( 2) C 1 - C 6 /192. BD*( 2) C 2 - C 3 13.82 0.29 0.080 3. BD ( 2) C 1 - C 6 /197. BD*( 2) C 4 - C 5 4.67 0.27 0.048 4. BD ( 1) C 1 - H 20 / 60. RY*( 1) C 2 0.55 1.80 0.040 4. BD ( 1) C 1 - H 20 /100. RY*( 1) C 6 0.37 1.67 0.031 4. BD ( 1) C 1 - H 20 /101. RY*( 2) C 6 0.27 1.42 0.025 4. BD ( 1) C 1 - H 20 /187. BD*( 1) C 1 - C 2 0.33 1.09 0.024 4. BD ( 1) C 1 - H 20 /188. BD*( 1) C 1 - C 6 0.41 1.11 0.027 4. BD ( 1) C 1 - H 20 /191. BD*( 1) C 2 - C 3 1.70 1.12 0.055 4. BD ( 1) C 1 - H 20 /199. BD*( 1) C 5 - C 6 1.99 1.09 0.059 5. BD ( 1) C 2 - C 3 / 50. RY*( 1) C 1 0.36 1.99 0.034 5. BD ( 1) C 2 - C 3 / 51. RY*( 2) C 1 0.65 1.42 0.038 5. BD ( 1) C 2 - C 3 / 80. RY*( 1) C 4 0.28 1.91 0.029 5. BD ( 1) C 2 - C 3 / 81. RY*( 2) C 4 0.98 2.03 0.057 5. BD ( 1) C 2 - C 3 /187. BD*( 1) C 1 - C 2 1.24 1.27 0.050 5. BD ( 1) C 2 - C 3 /190. BD*( 1) C 1 - H 20 1.09 1.19 0.045 5. BD ( 1) C 2 - C 3 /193. BD*( 1) C 2 - H 19 0.61 1.19 0.034 5. BD ( 1) C 2 - C 3 /194. BD*( 1) C 3 - C 4 1.20 1.23 0.049 5. BD ( 1) C 2 - C 3 /195. BD*( 1) C 3 - H 18 0.68 1.18 0.036 5. BD ( 1) C 2 - C 3 /198. BD*( 1) C 4 - C 11 1.17 1.25 0.049 6. BD ( 2) C 2 - C 3 / 52. RY*( 3) C 1 0.61 0.96 0.032 6. BD ( 2) C 2 - C 3 / 85. RY*( 6) C 4 0.40 1.16 0.029 6. BD ( 2) C 2 - C 3 /189. BD*( 2) C 1 - C 6 5.17 0.29 0.050 6. BD ( 2) C 2 - C 3 /192. BD*( 2) C 2 - C 3 0.26 0.29 0.011 6. BD ( 2) C 2 - C 3 /197. BD*( 2) C 4 - C 5 11.53 0.27 0.077 7. BD ( 1) C 2 - H 19 / 50. RY*( 1) C 1 0.54 1.81 0.039 7. BD ( 1) C 2 - H 19 / 70. RY*( 1) C 3 0.54 1.81 0.039 7. BD ( 1) C 2 - H 19 /187. BD*( 1) C 1 - C 2 0.34 1.09 0.024 7. BD ( 1) C 2 - H 19 /188. BD*( 1) C 1 - C 6 1.66 1.10 0.054 7. BD ( 1) C 2 - H 19 /191. BD*( 1) C 2 - C 3 0.53 1.12 0.031 7. BD ( 1) C 2 - H 19 /194. BD*( 1) C 3 - C 4 2.20 1.05 0.061 8. BD ( 1) C 3 - C 4 / 60. RY*( 1) C 2 0.36 1.95 0.034 8. BD ( 1) C 3 - C 4 / 61. RY*( 2) C 2 0.81 1.38 0.043 8. BD ( 1) C 3 - C 4 / 90. RY*( 1) C 5 0.49 1.83 0.038 8. BD ( 1) C 3 - C 4 /142. RY*( 2) C 11 0.64 1.79 0.043 8. BD ( 1) C 3 - C 4 /191. BD*( 1) C 2 - C 3 1.18 1.27 0.049 8. BD ( 1) C 3 - C 4 /193. BD*( 1) C 2 - H 19 1.08 1.15 0.045 8. BD ( 1) C 3 - C 4 /195. BD*( 1) C 3 - H 18 0.38 1.15 0.026 8. BD ( 1) C 3 - C 4 /196. BD*( 1) C 4 - C 5 1.34 1.19 0.051 8. BD ( 1) C 3 - C 4 /198. BD*( 1) C 4 - C 11 1.39 1.22 0.052 8. BD ( 1) C 3 - C 4 /200. BD*( 1) C 5 - N 8 2.39 0.97 0.062 8. BD ( 1) C 3 - C 4 /205. BD*( 1) C 11 - H 17 0.82 1.16 0.039 9. BD ( 1) C 3 - H 18 / 60. RY*( 1) C 2 0.62 1.80 0.042 9. BD ( 1) C 3 - H 18 / 81. RY*( 2) C 4 0.56 1.85 0.041 9. BD ( 1) C 3 - H 18 /187. BD*( 1) C 1 - C 2 1.95 1.09 0.058 9. BD ( 1) C 3 - H 18 /191. BD*( 1) C 2 - C 3 0.49 1.12 0.030 9. BD ( 1) C 3 - H 18 /194. BD*( 1) C 3 - C 4 0.35 1.05 0.024 9. BD ( 1) C 3 - H 18 /196. BD*( 1) C 4 - C 5 2.02 1.04 0.058 10. BD ( 1) C 4 - C 5 / 70. RY*( 1) C 3 0.29 1.98 0.030 10. BD ( 1) C 4 - C 5 /100. RY*( 1) C 6 0.51 1.84 0.039 10. BD ( 1) C 4 - C 5 /111. RY*( 1) N 8 0.47 1.86 0.037 10. BD ( 1) C 4 - C 5 /142. RY*( 2) C 11 0.46 1.81 0.037 10. BD ( 1) C 4 - C 5 /194. BD*( 1) C 3 - C 4 1.04 1.22 0.045 10. BD ( 1) C 4 - C 5 /195. BD*( 1) C 3 - H 18 0.85 1.17 0.040 10. BD ( 1) C 4 - C 5 /198. BD*( 1) C 4 - C 11 1.69 1.24 0.058 10. BD ( 1) C 4 - C 5 /199. BD*( 1) C 5 - C 6 1.70 1.26 0.059 10. BD ( 1) C 4 - C 5 /201. BD*( 1) C 6 - H 7 0.85 1.18 0.040 10. BD ( 1) C 4 - C 5 /203. BD*( 1) N 8 - O 10 0.99 1.13 0.042 10. BD ( 1) C 4 - C 5 /204. BD*( 1) C 11 - C 12 0.97 1.17 0.043 11. BD ( 2) C 4 - C 5 / 72. RY*( 3) C 3 0.42 0.93 0.028 11. BD ( 2) C 4 - C 5 /102. RY*( 3) C 6 0.62 1.94 0.049 11. BD ( 2) C 4 - C 5 /116. RY*( 6) N 8 0.52 1.98 0.045 11. BD ( 2) C 4 - C 5 /141. RY*( 1) C 11 0.31 0.90 0.024 11. BD ( 2) C 4 - C 5 /189. BD*( 2) C 1 - C 6 16.12 0.28 0.087 11. BD ( 2) C 4 - C 5 /192. BD*( 2) C 2 - C 3 4.17 0.29 0.045 11. BD ( 2) C 4 - C 5 /197. BD*( 2) C 4 - C 5 0.82 0.26 0.019 12. BD ( 1) C 4 - C 11 / 70. RY*( 1) C 3 0.55 1.99 0.042 12. BD ( 1) C 4 - C 11 / 91. RY*( 2) C 5 0.67 1.92 0.045 12. BD ( 1) C 4 - C 11 /152. RY*( 2) C 12 0.61 1.44 0.037 12. BD ( 1) C 4 - C 11 /191. BD*( 1) C 2 - C 3 0.93 1.31 0.044 12. BD ( 1) C 4 - C 11 /194. BD*( 1) C 3 - C 4 1.57 1.23 0.056 12. BD ( 1) C 4 - C 11 /196. BD*( 1) C 4 - C 5 1.62 1.22 0.056 12. BD ( 1) C 4 - C 11 /199. BD*( 1) C 5 - C 6 0.87 1.28 0.042 12. BD ( 1) C 4 - C 11 /204. BD*( 1) C 11 - C 12 0.49 1.18 0.030 12. BD ( 1) C 4 - C 11 /205. BD*( 1) C 11 - H 17 0.33 1.19 0.025 13. BD ( 1) C 5 - C 6 / 50. RY*( 1) C 1 0.35 1.99 0.033 13. BD ( 1) C 5 - C 6 / 51. RY*( 2) C 1 0.73 1.42 0.041 13. BD ( 1) C 5 - C 6 / 80. RY*( 1) C 4 0.79 1.91 0.049 13. BD ( 1) C 5 - C 6 /111. RY*( 1) N 8 0.57 1.88 0.041 13. BD ( 1) C 5 - C 6 /188. BD*( 1) C 1 - C 6 1.22 1.29 0.050 13. BD ( 1) C 5 - C 6 /190. BD*( 1) C 1 - H 20 1.02 1.19 0.044 13. BD ( 1) C 5 - C 6 /196. BD*( 1) C 4 - C 5 1.88 1.23 0.061 13. BD ( 1) C 5 - C 6 /198. BD*( 1) C 4 - C 11 1.50 1.26 0.055 13. BD ( 1) C 5 - C 6 /201. BD*( 1) C 6 - H 7 0.63 1.20 0.035 13. BD ( 1) C 5 - C 6 /202. BD*( 1) N 8 - O 9 1.28 1.14 0.049 14. BD ( 1) C 5 - N 8 / 80. RY*( 1) C 4 0.26 2.00 0.029 14. BD ( 1) C 5 - N 8 / 81. RY*( 2) C 4 0.45 2.12 0.039 14. BD ( 1) C 5 - N 8 /100. RY*( 1) C 6 0.50 1.95 0.039 14. BD ( 1) C 5 - N 8 /121. RY*( 1) O 9 0.89 1.98 0.053 14. BD ( 1) C 5 - N 8 /131. RY*( 1) O 10 0.85 1.96 0.052 14. BD ( 1) C 5 - N 8 /188. BD*( 1) C 1 - C 6 0.94 1.38 0.045 14. BD ( 1) C 5 - N 8 /194. BD*( 1) C 3 - C 4 0.66 1.32 0.037 14. BD ( 1) C 5 - N 8 /196. BD*( 1) C 4 - C 5 0.28 1.32 0.025 14. BD ( 1) C 5 - N 8 /199. BD*( 1) C 5 - C 6 0.29 1.37 0.025 15. BD ( 1) C 6 - H 7 / 50. RY*( 1) C 1 0.54 1.80 0.040 15. BD ( 1) C 6 - H 7 / 91. RY*( 2) C 5 0.74 1.73 0.045 15. BD ( 1) C 6 - H 7 /187. BD*( 1) C 1 - C 2 1.77 1.08 0.055 15. BD ( 1) C 6 - H 7 /188. BD*( 1) C 1 - C 6 0.52 1.10 0.030 15. BD ( 1) C 6 - H 7 /196. BD*( 1) C 4 - C 5 2.55 1.03 0.065 15. BD ( 1) C 6 - H 7 /199. BD*( 1) C 5 - C 6 0.53 1.09 0.030 15. BD ( 1) C 6 - H 7 /200. BD*( 1) C 5 - N 8 0.51 0.82 0.026 16. BD ( 1) N 8 - O 9 / 90. RY*( 1) C 5 0.88 2.21 0.056 16. BD ( 1) N 8 - O 9 /111. RY*( 1) N 8 0.35 2.22 0.035 16. BD ( 1) N 8 - O 9 /199. BD*( 1) C 5 - C 6 0.36 1.63 0.031 16. BD ( 1) N 8 - O 9 /200. BD*( 1) C 5 - N 8 0.30 1.35 0.026 17. BD ( 1) N 8 - O 10 / 90. RY*( 1) C 5 0.81 2.21 0.053 17. BD ( 1) N 8 - O 10 /111. RY*( 1) N 8 0.36 2.23 0.036 17. BD ( 1) N 8 - O 10 /196. BD*( 1) C 4 - C 5 0.47 1.57 0.035 17. BD ( 1) N 8 - O 10 /200. BD*( 1) C 5 - N 8 0.31 1.36 0.027 18. BD ( 1) C 11 - C 12 / 80. RY*( 1) C 4 1.32 1.88 0.063 18. BD ( 1) C 11 - C 12 /163. RY*( 3) C 13 0.68 1.71 0.043 18. BD ( 1) C 11 - C 12 /196. BD*( 1) C 4 - C 5 1.93 1.19 0.061 18. BD ( 1) C 11 - C 12 /198. BD*( 1) C 4 - C 11 0.73 1.22 0.038 18. BD ( 1) C 11 - C 12 /208. BD*( 1) C 13 - O 14 1.12 1.26 0.048 19. BD ( 1) C 11 - H 17 / 80. RY*( 1) C 4 0.42 1.72 0.034 19. BD ( 1) C 11 - H 17 / 81. RY*( 2) C 4 0.50 1.85 0.039 19. BD ( 1) C 11 - H 17 /151. RY*( 1) C 12 0.27 1.48 0.025 19. BD ( 1) C 11 - H 17 /194. BD*( 1) C 3 - C 4 2.43 1.05 0.064 19. BD ( 1) C 11 - H 17 /198. BD*( 1) C 4 - C 11 0.32 1.07 0.024 20. BD ( 1) C 12 - C 13 /141. RY*( 1) C 11 0.73 1.34 0.039 20. BD ( 1) C 12 - C 13 /171. RY*( 1) O 14 0.59 1.85 0.042 20. BD ( 1) C 12 - C 13 /198. BD*( 1) C 4 - C 11 0.30 1.24 0.025 20. BD ( 1) C 12 - C 13 /204. BD*( 1) C 11 - C 12 0.33 1.17 0.025 21. BD ( 1) C 12 - H 16 /141. RY*( 1) C 11 0.57 1.18 0.033 21. BD ( 1) C 12 - H 16 /161. RY*( 1) C 13 0.45 1.31 0.031 21. BD ( 1) C 12 - H 16 /198. BD*( 1) C 4 - C 11 0.30 1.08 0.023 21. BD ( 1) C 12 - H 16 /208. BD*( 1) C 13 - O 14 0.38 1.12 0.026 21. BD ( 1) C 12 - H 16 /209. BD*( 1) C 13 - H 15 1.55 0.97 0.049 22. BD ( 1) C 13 - O 14 /151. RY*( 1) C 12 0.32 1.97 0.032 22. BD ( 1) C 13 - O 14 /161. RY*( 1) C 13 0.62 1.79 0.042 22. BD ( 1) C 13 - O 14 /204. BD*( 1) C 11 - C 12 0.62 1.49 0.039 22. BD ( 1) C 13 - O 14 /206. BD*( 1) C 12 - C 13 0.33 1.52 0.028 23. BD ( 1) C 13 - H 15 /151. RY*( 1) C 12 0.69 1.48 0.040 23. BD ( 1) C 13 - H 15 /171. RY*( 1) O 14 0.67 1.68 0.042 23. BD ( 1) C 13 - H 15 /207. BD*( 1) C 12 - H 16 1.39 0.98 0.047 24. CR ( 1) C 1 / 61. RY*( 2) C 2 0.72 10.76 0.111 24. CR ( 1) C 1 / 64. RY*( 5) C 2 0.27 11.26 0.069 24. CR ( 1) C 1 /100. RY*( 1) C 6 0.56 11.20 0.100 24. CR ( 1) C 1 /101. RY*( 2) C 6 0.30 10.95 0.072 24. CR ( 1) C 1 /104. RY*( 5) C 6 0.27 11.20 0.069 24. CR ( 1) C 1 /191. BD*( 1) C 2 - C 3 0.34 10.66 0.076 24. CR ( 1) C 1 /193. BD*( 1) C 2 - H 19 0.32 10.53 0.073 24. CR ( 1) C 1 /199. BD*( 1) C 5 - C 6 0.41 10.63 0.084 24. CR ( 1) C 1 /201. BD*( 1) C 6 - H 7 0.32 10.55 0.074 25. CR ( 1) C 2 / 51. RY*( 2) C 1 0.73 10.76 0.112 25. CR ( 1) C 2 / 71. RY*( 2) C 3 0.70 10.89 0.110 25. CR ( 1) C 2 / 74. RY*( 5) C 3 0.31 11.16 0.075 25. CR ( 1) C 2 /188. BD*( 1) C 1 - C 6 0.32 10.63 0.074 25. CR ( 1) C 2 /190. BD*( 1) C 1 - H 20 0.32 10.53 0.073 25. CR ( 1) C 2 /194. BD*( 1) C 3 - C 4 0.45 10.58 0.088 25. CR ( 1) C 2 /195. BD*( 1) C 3 - H 18 0.33 10.53 0.075 26. CR ( 1) C 3 / 61. RY*( 2) C 2 0.95 10.76 0.127 26. CR ( 1) C 3 / 80. RY*( 1) C 4 0.95 11.25 0.131 26. CR ( 1) C 3 /184. RY*( 1) H 18 0.25 10.70 0.066 26. CR ( 1) C 3 /187. BD*( 1) C 1 - C 2 0.39 10.62 0.081 26. CR ( 1) C 3 /193. BD*( 1) C 2 - H 19 0.32 10.53 0.073 26. CR ( 1) C 3 /196. BD*( 1) C 4 - C 5 0.39 10.57 0.082 26. CR ( 1) C 3 /198. BD*( 1) C 4 - C 11 0.36 10.60 0.079 27. CR ( 1) C 4 / 71. RY*( 2) C 3 0.66 10.90 0.107 27. CR ( 1) C 4 / 90. RY*( 1) C 5 0.51 11.22 0.096 27. CR ( 1) C 4 / 91. RY*( 2) C 5 0.35 11.28 0.080 27. CR ( 1) C 4 /144. RY*( 4) C 11 0.81 10.88 0.119 27. CR ( 1) C 4 /191. BD*( 1) C 2 - C 3 0.35 10.67 0.077 27. CR ( 1) C 4 /199. BD*( 1) C 5 - C 6 0.38 10.64 0.081 27. CR ( 1) C 4 /200. BD*( 1) C 5 - N 8 0.49 10.37 0.092 27. CR ( 1) C 4 /204. BD*( 1) C 11 - C 12 0.32 10.54 0.074 28. CR ( 1) C 5 / 80. RY*( 1) C 4 0.27 11.30 0.070 28. CR ( 1) C 5 / 81. RY*( 2) C 4 0.60 11.43 0.105 28. CR ( 1) C 5 /101. RY*( 2) C 6 0.85 11.00 0.122 28. CR ( 1) C 5 /112. RY*( 2) N 8 0.36 11.50 0.081 28. CR ( 1) C 5 /188. BD*( 1) C 1 - C 6 0.35 10.69 0.077 28. CR ( 1) C 5 /198. BD*( 1) C 4 - C 11 0.55 10.65 0.097 28. CR ( 1) C 5 /199. BD*( 1) C 5 - C 6 0.48 10.68 0.090 28. CR ( 1) C 5 /200. BD*( 1) C 5 - N 8 0.47 10.40 0.090 28. CR ( 1) C 5 /201. BD*( 1) C 6 - H 7 0.28 10.60 0.069 28. CR ( 1) C 5 /202. BD*( 1) N 8 - O 9 0.28 10.54 0.070 28. CR ( 1) C 5 /203. BD*( 1) N 8 - O 10 0.26 10.54 0.067 29. CR ( 1) C 6 / 51. RY*( 2) C 1 0.83 10.76 0.119 29. CR ( 1) C 6 / 90. RY*( 1) C 5 1.00 11.20 0.134 29. CR ( 1) C 6 /110. RY*( 1) H 7 0.30 10.66 0.071 29. CR ( 1) C 6 /187. BD*( 1) C 1 - C 2 0.34 10.62 0.076 29. CR ( 1) C 6 /190. BD*( 1) C 1 - H 20 0.30 10.53 0.071 29. CR ( 1) C 6 /196. BD*( 1) C 4 - C 5 0.60 10.57 0.101 29. CR ( 1) C 6 /200. BD*( 1) C 5 - N 8 0.31 10.35 0.073 30. CR ( 1) N 8 / 91. RY*( 2) C 5 0.54 15.61 0.116 31. CR ( 1) O 9 /111. RY*( 1) N 8 1.25 20.12 0.201 31. CR ( 1) O 9 /112. RY*( 2) N 8 0.48 20.35 0.125 31. CR ( 1) O 9 /200. BD*( 1) C 5 - N 8 0.53 19.25 0.131 31. CR ( 1) O 9 /203. BD*( 1) N 8 - O 10 0.39 19.39 0.111 32. CR ( 1) O 10 /111. RY*( 1) N 8 1.34 20.12 0.208 32. CR ( 1) O 10 /112. RY*( 2) N 8 0.45 20.34 0.121 32. CR ( 1) O 10 /200. BD*( 1) C 5 - N 8 0.54 19.25 0.132 32. CR ( 1) O 10 /202. BD*( 1) N 8 - O 9 0.39 19.38 0.111 33. CR ( 1) C 11 / 81. RY*( 2) C 4 0.74 11.39 0.116 33. CR ( 1) C 11 / 84. RY*( 5) C 4 0.26 11.17 0.068 33. CR ( 1) C 11 /151. RY*( 1) C 12 0.44 11.02 0.088 33. CR ( 1) C 11 /183. RY*( 1) H 17 0.39 10.75 0.082 33. CR ( 1) C 11 /194. BD*( 1) C 3 - C 4 0.44 10.59 0.087 33. CR ( 1) C 11 /196. BD*( 1) C 4 - C 5 0.55 10.59 0.097 34. CR ( 1) C 12 /142. RY*( 2) C 11 0.39 11.21 0.083 34. CR ( 1) C 12 /162. RY*( 2) C 13 0.33 12.01 0.079 34. CR ( 1) C 12 /165. RY*( 5) C 13 0.31 11.70 0.077 34. CR ( 1) C 12 /182. RY*( 1) H 16 0.27 10.69 0.068 34. CR ( 1) C 12 /198. BD*( 1) C 4 - C 11 0.33 10.64 0.076 35. CR ( 1) C 13 /154. RY*( 4) C 12 0.41 11.55 0.087 35. CR ( 1) C 13 /155. RY*( 5) C 12 0.32 11.28 0.076 35. CR ( 1) C 13 /204. BD*( 1) C 11 - C 12 0.32 10.60 0.074 36. CR ( 1) O 14 /161. RY*( 1) C 13 2.27 19.65 0.268 37. LP*( 1) N 8 / 92. RY*( 3) C 5 0.46 0.99 0.035 37. LP*( 1) N 8 / 95. RY*( 6) C 5 0.26 2.18 0.039 37. LP*( 1) N 8 /119. RY*( 9) N 8 0.51 1.23 0.041 37. LP*( 1) N 8 /122. RY*( 2) O 9 1.61 1.32 0.076 37. LP*( 1) N 8 /132. RY*( 2) O 10 1.67 1.31 0.077 37. LP*( 1) N 8 /197. BD*( 2) C 4 - C 5 8.23 0.30 0.068 38. LP ( 1) O 9 /111. RY*( 1) N 8 2.30 1.94 0.085 38. LP ( 1) O 9 /112. RY*( 2) N 8 0.79 2.17 0.052 38. LP ( 1) O 9 /114. RY*( 4) N 8 0.45 3.03 0.047 38. LP ( 1) O 9 /115. RY*( 5) N 8 0.34 3.26 0.042 38. LP ( 1) O 9 /200. BD*( 1) C 5 - N 8 2.49 1.07 0.066 38. LP ( 1) O 9 /203. BD*( 1) N 8 - O 10 0.84 1.21 0.041 38. LP ( 1) O 9 /205. BD*( 1) C 11 - H 17 1.04 1.26 0.046 39. LP ( 2) O 9 /111. RY*( 1) N 8 0.50 1.44 0.035 39. LP ( 2) O 9 /112. RY*( 2) N 8 0.69 1.67 0.044 39. LP ( 2) O 9 /114. RY*( 4) N 8 0.87 2.53 0.061 39. LP ( 2) O 9 /199. BD*( 1) C 5 - C 6 0.32 0.84 0.021 39. LP ( 2) O 9 /200. BD*( 1) C 5 - N 8 5.56 0.57 0.071 39. LP ( 2) O 9 /203. BD*( 1) N 8 - O 10 9.78 0.71 0.106 39. LP ( 2) O 9 /204. BD*( 1) C 11 - C 12 0.34 0.75 0.021 39. LP ( 2) O 9 /205. BD*( 1) C 11 - H 17 1.49 0.76 0.043 40. LP ( 3) O 9 /113. RY*( 3) N 8 1.56 2.27 0.087 40. LP ( 3) O 9 /116. RY*( 6) N 8 0.29 1.98 0.035 40. LP ( 3) O 9 /119. RY*( 9) N 8 0.44 1.19 0.034 40. LP ( 3) O 9 /122. RY*( 2) O 9 0.46 1.28 0.036 40. LP ( 3) O 9 /128. RY*( 8) O 9 0.28 2.24 0.037 41. LP ( 1) O 10 /111. RY*( 1) N 8 2.68 1.95 0.091 41. LP ( 1) O 10 /112. RY*( 2) N 8 0.71 2.17 0.050 41. LP ( 1) O 10 /114. RY*( 4) N 8 0.69 3.04 0.058 41. LP ( 1) O 10 /200. BD*( 1) C 5 - N 8 2.17 1.08 0.062 41. LP ( 1) O 10 /202. BD*( 1) N 8 - O 9 1.10 1.21 0.046 42. LP ( 2) O 10 /111. RY*( 1) N 8 0.41 1.44 0.031 42. LP ( 2) O 10 /112. RY*( 2) N 8 0.94 1.66 0.051 42. LP ( 2) O 10 /114. RY*( 4) N 8 0.45 2.53 0.044 42. LP ( 2) O 10 /115. RY*( 5) N 8 0.48 2.76 0.047 42. LP ( 2) O 10 /188. BD*( 1) C 1 - C 6 0.32 0.85 0.021 42. LP ( 2) O 10 /196. BD*( 1) C 4 - C 5 0.31 0.78 0.020 42. LP ( 2) O 10 /200. BD*( 1) C 5 - N 8 6.62 0.57 0.077 42. LP ( 2) O 10 /201. BD*( 1) C 6 - H 7 0.42 0.76 0.023 42. LP ( 2) O 10 /202. BD*( 1) N 8 - O 9 9.39 0.70 0.103 43. LP ( 3) O 10 /113. RY*( 3) N 8 1.65 2.27 0.089 43. LP ( 3) O 10 /116. RY*( 6) N 8 0.28 1.98 0.034 43. LP ( 3) O 10 /119. RY*( 9) N 8 0.40 1.19 0.032 43. LP ( 3) O 10 /132. RY*( 2) O 10 0.48 1.28 0.036 43. LP ( 3) O 10 /138. RY*( 8) O 10 0.28 2.29 0.037 44. LP ( 1) C 11 / 82. RY*( 3) C 4 0.52 1.99 0.046 44. LP ( 1) C 11 / 85. RY*( 6) C 4 0.80 1.07 0.042 44. LP ( 1) C 11 /153. RY*( 3) C 12 0.28 1.80 0.032 44. LP ( 1) C 11 /197. BD*( 2) C 4 - C 5 47.41 0.18 0.120 44. LP ( 1) C 11 /206. BD*( 1) C 12 - C 13 4.25 0.67 0.076 44. LP ( 1) C 11 /207. BD*( 1) C 12 - H 16 4.34 0.63 0.075 45. LP ( 1) C 12 / 46. LP*( 1) C 13 105.39 0.09 0.132 45. LP ( 1) C 12 /143. RY*( 3) C 11 0.31 2.05 0.036 45. LP ( 1) C 12 /164. RY*( 4) C 13 0.35 2.35 0.041 45. LP ( 1) C 12 /167. RY*( 7) C 13 0.69 0.95 0.036 45. LP ( 1) C 12 /195. BD*( 1) C 3 - H 18 0.43 0.67 0.024 45. LP ( 1) C 12 /198. BD*( 1) C 4 - C 11 4.23 0.74 0.079 45. LP ( 1) C 12 /205. BD*( 1) C 11 - H 17 3.81 0.68 0.072 46. LP*( 1) C 13 /156. RY*( 6) C 12 0.40 2.04 0.059 46. LP*( 1) C 13 /167. RY*( 7) C 13 1.05 0.86 0.062 46. LP*( 1) C 13 /170. RY*( 10) C 13 0.37 2.00 0.056 46. LP*( 1) C 13 /172. RY*( 2) O 14 1.11 1.11 0.072 47. LP ( 1) O 14 /161. RY*( 1) C 13 5.37 1.47 0.112 47. LP ( 1) O 14 /206. BD*( 1) C 12 - C 13 0.72 1.19 0.037 47. LP ( 1) O 14 /209. BD*( 1) C 13 - H 15 0.63 1.13 0.034 48. LP ( 2) O 14 /162. RY*( 2) C 13 0.97 2.16 0.059 48. LP ( 2) O 14 /165. RY*( 5) C 13 0.44 1.86 0.037 48. LP ( 2) O 14 /181. RY*( 1) H 15 0.33 0.87 0.022 48. LP ( 2) O 14 /206. BD*( 1) C 12 - C 13 8.86 0.74 0.104 48. LP ( 2) O 14 /209. BD*( 1) C 13 - H 15 9.78 0.68 0.104 49. LP ( 3) O 14 / 46. LP*( 1) C 13 85.04 0.16 0.165 49. LP ( 3) O 14 /164. RY*( 4) C 13 1.19 2.43 0.075 49. LP ( 3) O 14 /167. RY*( 7) C 13 0.47 1.03 0.031 49. LP ( 3) O 14 /172. RY*( 2) O 14 0.37 1.27 0.030 189. BD*( 2) C 1 - C 6 / 52. RY*( 3) C 1 0.69 0.67 0.069 189. BD*( 2) C 1 - C 6 /103. RY*( 4) C 6 1.26 0.90 0.108 192. BD*( 2) C 2 - C 3 / 63. RY*( 4) C 2 1.24 0.76 0.105 192. BD*( 2) C 2 - C 3 / 72. RY*( 3) C 3 0.45 0.65 0.058 192. BD*( 2) C 2 - C 3 / 73. RY*( 4) C 3 0.27 1.86 0.076 197. BD*( 2) C 4 - C 5 / 72. RY*( 3) C 3 0.51 0.67 0.044 197. BD*( 2) C 4 - C 5 / 82. RY*( 3) C 4 0.53 1.80 0.074 197. BD*( 2) C 4 - C 5 / 85. RY*( 6) C 4 0.49 0.89 0.050 197. BD*( 2) C 4 - C 5 / 92. RY*( 3) C 5 0.79 0.69 0.055 197. BD*( 2) C 4 - C 5 /141. RY*( 1) C 11 0.41 0.64 0.039 197. BD*( 2) C 4 - C 5 /189. BD*( 2) C 1 - C 6 83.69 0.02 0.076 197. BD*( 2) C 4 - C 5 /192. BD*( 2) C 2 - C 3 66.02 0.02 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H7NO3) 1. BD ( 1) C 1 - C 2 0.99089 -0.71792 191(g),195(v),201(v),101(v) 188(g),71(v),193(g),190(g) 70(v) 2. BD ( 1) C 1 - C 6 0.98887 -0.72760 200(v),199(g),193(v),187(g) 91(v),201(g),61(v),190(g) 90(v),60(v) 3. BD ( 2) C 1 - C 6 0.87016 -0.28496 192(v),197(v),189(g),62(v) 63(v),37(r) 4. BD ( 1) C 1 - H 20 0.99139 -0.55178 199(v),191(v),60(v),188(g) 100(v),187(g),101(v) 5. BD ( 1) C 2 - C 3 0.99116 -0.73605 187(g),194(g),198(v),190(v) 81(v),195(g),51(v),193(g) 50(v),80(v) 6. BD ( 2) C 2 - C 3 0.88963 -0.28848 197(v),189(v),52(v),85(v) 7. BD ( 1) C 2 - H 19 0.99091 -0.54894 194(v),188(v),50(v),70(v) 191(g),187(g) 8. BD ( 1) C 3 - C 4 0.98543 -0.70154 200(v),198(g),196(g),191(g) 193(v),61(v),205(v),142(v) 90(v),195(g),60(v) 9. BD ( 1) C 3 - H 18 0.99010 -0.55066 196(v),187(v),60(v),81(v) 191(g),194(g) 10. BD ( 1) C 4 - C 5 0.98680 -0.71995 199(g),198(g),194(g),203(v) 204(v),195(v),201(v),100(v) 111(v),142(v),70(v) 11. BD ( 2) C 4 - C 5 0.79203 -0.28174 37(v),189(v),192(v),197(g) 102(v),116(v),72(v),141(v) 12. BD ( 1) C 4 - C 11 0.99025 -0.73326 196(g),194(g),191(v),199(v) 91(v),152(v),70(v),204(g) 205(g) 13. BD ( 1) C 5 - C 6 0.98807 -0.73748 196(g),198(v),202(v),188(g) 190(v),80(v),51(v),201(g) 111(v),50(v) 14. BD ( 1) C 5 - N 8 0.99494 -0.82721 188(v),121(v),131(v),194(v) 100(v),81(v),199(g),196(g) 80(v) 15. BD ( 1) C 6 - H 7 0.98836 -0.54596 196(v),187(v),91(v),50(v) 199(g),200(v),188(g) 16. BD ( 1) N 8 - O 9 0.99775 -1.08334 90(v),199(v),111(g),200(g) 17. BD ( 1) N 8 - O 10 0.99785 -1.08539 90(v),196(v),111(g),200(g) 18. BD ( 1) C 11 - C 12 0.99281 -0.70574 196(v),80(v),208(v),198(g) 163(v) 19. BD ( 1) C 11 - H 17 0.99034 -0.55365 194(v),81(v),80(v),198(g) 151(v) 20. BD ( 1) C 12 - C 13 0.99534 -0.72532 141(v),171(v),204(g),198(v) 21. BD ( 1) C 12 - H 16 0.99069 -0.56195 209(v),141(v),161(v),208(v) 198(v) 22. BD ( 1) C 13 - O 14 0.99849 -1.04670 204(v),161(g),206(g),151(v) 23. BD ( 1) C 13 - H 15 0.99449 -0.54981 207(v),151(v),171(v) 24. CR ( 1) C 1 0.99956 -10.08352 61(v),100(v),199(v),191(v) 201(v),193(v),101(v),104(v) 64(v) 25. CR ( 1) C 2 0.99955 -10.07988 51(v),71(v),194(v),195(v) 188(v),190(v),74(v) 26. CR ( 1) C 3 0.99955 -10.08282 80(v),61(v),196(v),187(v) 198(v),193(v),184(v) 27. CR ( 1) C 4 0.99949 -10.09734 144(v),71(v),200(v),90(v) 199(v),91(v),191(v),204(v) 28. CR ( 1) C 5 0.99937 -10.13281 101(v),81(v),198(v),200(g) 199(g),112(v),188(v),202(v) 201(v),80(v),203(v) 29. CR ( 1) C 6 0.99952 -10.07892 90(v),51(v),196(v),187(v) 200(v),190(v),110(v) 30. CR ( 1) N 8 0.99977 -14.43119 91(v) 31. CR ( 1) O 9 0.99991 -18.97979 111(v),200(v),112(v),203(v) 32. CR ( 1) O 10 0.99991 -18.97553 111(v),200(v),112(v),202(v) 33. CR ( 1) C 11 0.99957 -10.09731 81(v),196(v),194(v),151(v) 183(v),84(v) 34. CR ( 1) C 12 0.99962 -10.11715 142(v),198(v),162(v),165(v) 182(v) 35. CR ( 1) C 13 0.99969 -10.15852 154(v),204(v),155(v) 36. CR ( 1) O 14 0.99992 -18.90960 161(v) 37. LP*( 1) N 8 0.59097 -0.32209 197(v),132(v),122(v),119(g) 92(v),95(v) 38. LP ( 1) O 9 0.98861 -0.80011 200(v),111(v),205(r),203(v) 112(v),114(v),115(v) 39. LP ( 2) O 9 0.94996 -0.30188 203(v),200(v),205(r),114(v) 112(v),111(v),204(r),199(r) 40. LP ( 3) O 9 0.73834 -0.28387 37(v),113(v),122(g),119(v) 116(v),128(g) 41. LP ( 1) O 10 0.99063 -0.80439 111(v),200(v),202(v),112(v) 114(v) 42. LP ( 2) O 10 0.94660 -0.29516 202(v),200(v),112(v),115(v) 114(v),201(r),111(v),188(r) 196(r) 43. LP ( 3) O 10 0.75224 -0.28536 37(v),113(v),132(g),119(v) 138(g),116(v) 44. LP ( 1) C 11 0.76352 -0.19992 197(v),207(v),206(v),85(v) 82(v),153(v) 45. LP ( 1) C 12 0.78876 -0.21772 46(v),198(v),205(v),167(v) 195(r),164(v),143(v) 46. LP*( 1) C 13 0.37871 -0.13115 172(v),167(g),156(v),170(g) 47. LP ( 1) O 14 0.99251 -0.72149 161(v),206(v),209(v) 48. LP ( 2) O 14 0.94912 -0.27443 209(v),206(v),162(v),165(v) 181(r) 49. LP ( 3) O 14 0.81478 -0.29319 46(v),164(v),167(v),172(g) 50. RY*( 1) C 1 0.00236 1.25710 51. RY*( 2) C 1 0.00136 0.67908 52. RY*( 3) C 1 0.00055 0.67336 53. RY*( 4) C 1 0.00022 1.87947 54. RY*( 5) C 1 0.00013 1.10022 55. RY*( 6) C 1 0.00005 2.36502 56. RY*( 7) C 1 0.00001 4.01376 57. RY*( 8) C 1 0.00000 1.73624 58. RY*( 9) C 1 0.00001 2.16087 59. RY*( 10) C 1 0.00001 2.23104 60. RY*( 1) C 2 0.00243 1.24659 61. RY*( 2) C 2 0.00150 0.67554 62. RY*( 3) C 2 0.00053 1.81140 63. RY*( 4) C 2 0.00015 0.76700 64. RY*( 5) C 2 0.00012 1.17378 65. RY*( 6) C 2 0.00005 2.35348 66. RY*( 7) C 2 0.00001 3.98828 67. RY*( 8) C 2 0.00000 1.70238 68. RY*( 9) C 2 0.00001 2.17626 69. RY*( 10) C 2 0.00001 2.26820 70. RY*( 1) C 3 0.00227 1.25648 71. RY*( 2) C 3 0.00130 0.80664 72. RY*( 3) C 3 0.00046 0.65209 73. RY*( 4) C 3 0.00021 1.86339 74. RY*( 5) C 3 0.00018 1.07642 75. RY*( 6) C 3 0.00005 2.30948 76. RY*( 7) C 3 0.00002 1.76998 77. RY*( 8) C 3 0.00002 4.11344 78. RY*( 9) C 3 0.00001 2.22949 79. RY*( 10) C 3 0.00001 2.25662 80. RY*( 1) C 4 0.00341 1.17099 81. RY*( 2) C 4 0.00256 1.29574 82. RY*( 3) C 4 0.00107 1.78658 83. RY*( 4) C 4 0.00035 1.78478 84. RY*( 5) C 4 0.00026 1.07768 85. RY*( 6) C 4 0.00011 0.87132 86. RY*( 7) C 4 0.00006 2.56431 87. RY*( 8) C 4 0.00006 2.44254 88. RY*( 9) C 4 0.00003 3.64427 89. RY*( 10) C 4 0.00001 2.55957 90. RY*( 1) C 5 0.00392 1.12562 91. RY*( 2) C 5 0.00284 1.18325 92. RY*( 3) C 5 0.00078 0.67212 93. RY*( 4) C 5 0.00048 0.98438 94. RY*( 5) C 5 0.00029 1.86314 95. RY*( 6) C 5 0.00019 1.85311 96. RY*( 7) C 5 0.00014 2.46448 97. RY*( 8) C 5 0.00011 2.26896 98. RY*( 9) C 5 0.00003 3.79103 99. RY*( 10) C 5 0.00001 2.58001 100. RY*( 1) C 6 0.00256 1.11926 101. RY*( 2) C 6 0.00187 0.86785 102. RY*( 3) C 6 0.00063 1.65368 103. RY*( 4) C 6 0.00025 0.90464 104. RY*( 5) C 6 0.00022 1.12057 105. RY*( 6) C 6 0.00005 2.34932 106. RY*( 7) C 6 0.00002 4.08173 107. RY*( 8) C 6 0.00002 2.27785 108. RY*( 9) C 6 0.00001 1.77355 109. RY*( 10) C 6 0.00001 2.26468 110. RY*( 1) H 7 0.00073 0.58555 111. RY*( 1) N 8 0.00783 1.14135 112. RY*( 2) N 8 0.00470 1.36575 113. RY*( 3) N 8 0.00286 1.98548 114. RY*( 4) N 8 0.00170 2.23160 115. RY*( 5) N 8 0.00143 2.45992 116. RY*( 6) N 8 0.00090 1.69889 117. RY*( 7) N 8 0.00013 2.84090 118. RY*( 8) N 8 0.00009 1.77254 119. RY*( 9) N 8 0.00004 0.90395 120. RY*( 10) N 8 0.00001 2.52778 121. RY*( 1) O 9 0.00124 1.15459 122. RY*( 2) O 9 0.00101 0.99920 123. RY*( 3) O 9 0.00074 1.76312 124. RY*( 4) O 9 0.00013 1.23865 125. RY*( 5) O 9 0.00002 3.18290 126. RY*( 6) O 9 0.00001 2.45377 127. RY*( 7) O 9 0.00001 1.88737 128. RY*( 8) O 9 0.00002 1.95648 129. RY*( 9) O 9 0.00000 2.14680 130. RY*( 10) O 9 0.00000 2.32140 131. RY*( 1) O 10 0.00118 1.13111 132. RY*( 2) O 10 0.00100 0.99125 133. RY*( 3) O 10 0.00067 1.77300 134. RY*( 4) O 10 0.00006 1.15914 135. RY*( 5) O 10 0.00003 1.89030 136. RY*( 6) O 10 0.00001 2.17239 137. RY*( 7) O 10 0.00001 3.13773 138. RY*( 8) O 10 0.00000 2.00919 139. RY*( 9) O 10 0.00001 2.34819 140. RY*( 10) O 10 0.00000 2.39458 141. RY*( 1) C 11 0.00292 0.61935 142. RY*( 2) C 11 0.00200 1.08988 143. RY*( 3) C 11 0.00055 1.83341 144. RY*( 4) C 11 0.00050 0.78474 145. RY*( 5) C 11 0.00016 1.87158 146. RY*( 6) C 11 0.00011 1.51387 147. RY*( 7) C 11 0.00003 2.23193 148. RY*( 8) C 11 0.00001 1.78583 149. RY*( 9) C 11 0.00002 4.04896 150. RY*( 10) C 11 0.00001 2.20052 151. RY*( 1) C 12 0.00225 0.92574 152. RY*( 2) C 12 0.00194 0.70620 153. RY*( 3) C 12 0.00060 1.59802 154. RY*( 4) C 12 0.00035 1.39240 155. RY*( 5) C 12 0.00025 1.11929 156. RY*( 6) C 12 0.00010 1.91352 157. RY*( 7) C 12 0.00003 2.57167 158. RY*( 8) C 12 0.00002 1.96772 159. RY*( 9) C 12 0.00001 3.87423 160. RY*( 10) C 12 0.00000 1.78105 161. RY*( 1) C 13 0.00600 0.74505 162. RY*( 2) C 13 0.00194 1.88868 163. RY*( 3) C 13 0.00115 1.00912 164. RY*( 4) C 13 0.00110 2.13223 165. RY*( 5) C 13 0.00018 1.58504 166. RY*( 6) C 13 0.00005 3.69575 167. RY*( 7) C 13 0.00004 0.73370 168. RY*( 8) C 13 0.00001 2.03138 169. RY*( 9) C 13 0.00001 2.34861 170. RY*( 10) C 13 0.00000 1.86716 171. RY*( 1) O 14 0.00146 1.12959 172. RY*( 2) O 14 0.00055 0.97398 173. RY*( 3) O 14 0.00014 1.48351 174. RY*( 4) O 14 0.00004 2.57656 175. RY*( 5) O 14 0.00001 1.12748 176. RY*( 6) O 14 0.00000 1.88624 177. RY*( 7) O 14 0.00000 2.85461 178. RY*( 8) O 14 0.00000 1.79154 179. RY*( 9) O 14 0.00001 2.38235 180. RY*( 10) O 14 0.00000 2.04914 181. RY*( 1) H 15 0.00159 0.59188 182. RY*( 1) H 16 0.00139 0.57743 183. RY*( 1) H 17 0.00092 0.65291 184. RY*( 1) H 18 0.00058 0.61440 185. RY*( 1) H 19 0.00039 0.53650 186. RY*( 1) H 20 0.00035 0.53651 187. BD*( 1) C 1 - C 2 0.00820 0.53769 188. BD*( 1) C 1 - C 6 0.00759 0.55453 189. BD*( 2) C 1 - C 6 0.15655 0.00089 192(v),197(v),103(g),52(g) 190. BD*( 1) C 1 - H 20 0.00569 0.45185 191. BD*( 1) C 2 - C 3 0.00679 0.57194 192. BD*( 2) C 2 - C 3 0.13655 0.00542 189(v),197(v),63(g),72(g) 73(g) 193. BD*( 1) C 2 - H 19 0.00623 0.45078 194. BD*( 1) C 3 - C 4 0.01155 0.49715 195. BD*( 1) C 3 - H 18 0.00749 0.44846 196. BD*( 1) C 4 - C 5 0.01556 0.48886 197. BD*( 2) C 4 - C 5 0.28044 -0.01827 189(v),192(v),37(v),92(g) 82(g),72(v),85(g),141(v) 198. BD*( 1) C 4 - C 11 0.01561 0.51879 199. BD*( 1) C 5 - C 6 0.00935 0.54220 200. BD*( 1) C 5 - N 8 0.04999 0.27129 201. BD*( 1) C 6 - H 7 0.00749 0.46422 202. BD*( 1) N 8 - O 9 0.02860 0.40259 203. BD*( 1) N 8 - O 10 0.02795 0.40681 204. BD*( 1) C 11 - C 12 0.00686 0.44558 205. BD*( 1) C 11 - H 17 0.01507 0.46066 206. BD*( 1) C 12 - C 13 0.02855 0.46830 207. BD*( 1) C 12 - H 16 0.01513 0.43289 208. BD*( 1) C 13 - O 14 0.00366 0.55651 209. BD*( 1) C 13 - H 15 0.02944 0.40802 ------------------------------- Total Lewis 45.05724 ( 95.8665%) Valence non-Lewis 1.85001 ( 3.9362%) Rydberg non-Lewis 0.09275 ( 0.1973%) ------------------------------- Total unit 1 47.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99955 -10.08034 2 C 1 S Val( 2S) 0.47895 -0.19660 3 C 1 S Ryd( 3S) 0.00029 1.24425 4 C 1 S Ryd( 4S) 0.00002 3.92319 5 C 1 px Val( 2p) 0.55519 -0.07285 6 C 1 px Ryd( 3p) 0.00237 0.87661 7 C 1 py Val( 2p) 0.56280 -0.07239 8 C 1 py Ryd( 3p) 0.00245 0.89261 9 C 1 pz Val( 2p) 0.39807 -0.11393 10 C 1 pz Ryd( 3p) 0.00017 0.60633 11 C 1 dxy Ryd( 3d) 0.00043 2.33091 12 C 1 dxz Ryd( 3d) 0.00023 1.87882 13 C 1 dyz Ryd( 3d) 0.00022 1.85080 14 C 1 dx2y2 Ryd( 3d) 0.00032 2.35474 15 C 1 dz2 Ryd( 3d) 0.00027 2.24277 16 C 2 S Cor( 1S) 0.99955 -10.08078 17 C 2 S Val( 2S) 0.48573 -0.20724 18 C 2 S Ryd( 3S) 0.00031 1.25769 19 C 2 S Ryd( 4S) 0.00002 3.89814 20 C 2 px Val( 2p) 0.54071 -0.07189 21 C 2 px Ryd( 3p) 0.00228 0.70963 22 C 2 py Val( 2p) 0.59974 -0.08811 23 C 2 py Ryd( 3p) 0.00261 1.05238 24 C 2 pz Val( 2p) 0.51965 -0.14044 25 C 2 pz Ryd( 3p) 0.00034 0.59226 26 C 2 dxy Ryd( 3d) 0.00036 2.35044 27 C 2 dxz Ryd( 3d) 0.00016 1.92775 28 C 2 dyz Ryd( 3d) 0.00018 1.79148 29 C 2 dx2y2 Ryd( 3d) 0.00039 2.33613 30 C 2 dz2 Ryd( 3d) 0.00020 2.23424 31 C 3 S Cor( 1S) 0.99954 -10.07958 32 C 3 S Val( 2S) 0.47306 -0.19215 33 C 3 S Ryd( 3S) 0.00035 1.12985 34 C 3 S Ryd( 4S) 0.00003 4.05833 35 C 3 px Val( 2p) 0.59060 -0.08789 36 C 3 px Ryd( 3p) 0.00220 1.11404 37 C 3 py Val( 2p) 0.51924 -0.06029 38 C 3 py Ryd( 3p) 0.00191 0.77394 39 C 3 pz Val( 2p) 0.40161 -0.11805 40 C 3 pz Ryd( 3p) 0.00022 0.62082 41 C 3 dxy Ryd( 3d) 0.00033 2.40072 42 C 3 dxz Ryd( 3d) 0.00018 1.80813 43 C 3 dyz Ryd( 3d) 0.00026 1.92653 44 C 3 dx2y2 Ryd( 3d) 0.00043 2.35475 45 C 3 dz2 Ryd( 3d) 0.00027 2.25053 46 C 4 S Cor( 1S) 0.99948 -10.09835 47 C 4 S Val( 2S) 0.44592 -0.18132 48 C 4 S Ryd( 3S) 0.00021 1.03293 49 C 4 S Ryd( 4S) 0.00003 4.13836 50 C 4 px Val( 2p) 0.54801 -0.09488 51 C 4 px Ryd( 3p) 0.00251 1.16571 52 C 4 py Val( 2p) 0.55379 -0.09860 53 C 4 py Ryd( 3p) 0.00315 1.12641 54 C 4 pz Val( 2p) 0.55455 -0.14854 55 C 4 pz Ryd( 3p) 0.00023 0.68031 56 C 4 dxy Ryd( 3d) 0.00029 2.43125 57 C 4 dxz Ryd( 3d) 0.00018 1.92745 58 C 4 dyz Ryd( 3d) 0.00014 1.88103 59 C 4 dx2y2 Ryd( 3d) 0.00041 2.48260 60 C 4 dz2 Ryd( 3d) 0.00016 2.31160 61 C 5 S Cor( 1S) 0.99937 -10.12960 62 C 5 S Val( 2S) 0.43257 -0.18475 63 C 5 S Ryd( 3S) 0.00049 1.04188 64 C 5 S Ryd( 4S) 0.00004 4.05459 65 C 5 px Val( 2p) 0.52511 -0.07887 66 C 5 px Ryd( 3p) 0.00366 1.11646 67 C 5 py Val( 2p) 0.44339 -0.08432 68 C 5 py Ryd( 3p) 0.00300 1.01094 69 C 5 pz Val( 2p) 0.45789 -0.13773 70 C 5 pz Ryd( 3p) 0.00044 0.65877 71 C 5 dxy Ryd( 3d) 0.00050 2.45262 72 C 5 dxz Ryd( 3d) 0.00034 1.92121 73 C 5 dyz Ryd( 3d) 0.00022 1.88482 74 C 5 dx2y2 Ryd( 3d) 0.00056 2.41976 75 C 5 dz2 Ryd( 3d) 0.00027 2.31218 76 C 6 S Cor( 1S) 0.99952 -10.07961 77 C 6 S Val( 2S) 0.48548 -0.20608 78 C 6 S Ryd( 3S) 0.00042 1.19043 79 C 6 S Ryd( 4S) 0.00003 3.98485 80 C 6 px Val( 2p) 0.60662 -0.09552 81 C 6 px Ryd( 3p) 0.00251 1.07962 82 C 6 py Val( 2p) 0.53884 -0.07409 83 C 6 py Ryd( 3p) 0.00257 0.78482 84 C 6 pz Val( 2p) 0.50299 -0.14084 85 C 6 pz Ryd( 3p) 0.00033 0.60349 86 C 6 dxy Ryd( 3d) 0.00039 2.39003 87 C 6 dxz Ryd( 3d) 0.00020 1.80960 88 C 6 dyz Ryd( 3d) 0.00018 1.91732 89 C 6 dx2y2 Ryd( 3d) 0.00030 2.38773 90 C 6 dz2 Ryd( 3d) 0.00020 2.25832 91 H 7 S Val( 1S) 0.35955 0.09128 92 H 7 S Ryd( 2S) 0.00074 0.58748 93 N 8 S Cor( 1S) 0.99977 -14.43135 94 N 8 S Val( 2S) 0.54728 -0.54242 95 N 8 S Ryd( 3S) 0.00247 1.50834 96 N 8 S Ryd( 4S) 0.00025 3.50145 97 N 8 px Val( 2p) 0.51048 -0.26393 98 N 8 px Ryd( 3p) 0.00774 1.11101 99 N 8 py Val( 2p) 0.57719 -0.28490 100 N 8 py Ryd( 3p) 0.00586 0.97167 101 N 8 pz Val( 2p) 0.58947 -0.32023 102 N 8 pz Ryd( 3p) 0.00046 0.73332 103 N 8 dxy Ryd( 3d) 0.00232 2.47950 104 N 8 dxz Ryd( 3d) 0.00253 1.96438 105 N 8 dyz Ryd( 3d) 0.00097 1.88172 106 N 8 dx2y2 Ryd( 3d) 0.00223 2.48113 107 N 8 dz2 Ryd( 3d) 0.00021 2.31276 108 O 9 S Cor( 1S) 0.99991 -18.97851 109 O 9 S Val( 2S) 0.87411 -0.90229 110 O 9 S Ryd( 3S) 0.00140 1.54427 111 O 9 S Ryd( 4S) 0.00005 3.28552 112 O 9 px Val( 2p) 0.82596 -0.28293 113 O 9 px Ryd( 3p) 0.00116 1.19042 114 O 9 py Val( 2p) 0.75933 -0.27951 115 O 9 py Ryd( 3p) 0.00056 1.12841 116 O 9 pz Val( 2p) 0.72531 -0.28062 117 O 9 pz Ryd( 3p) 0.00095 0.96399 118 O 9 dxy Ryd( 3d) 0.00075 2.60924 119 O 9 dxz Ryd( 3d) 0.00045 1.91439 120 O 9 dyz Ryd( 3d) 0.00112 1.97367 121 O 9 dx2y2 Ryd( 3d) 0.00092 2.38564 122 O 9 dz2 Ryd( 3d) 0.00018 2.12908 123 O 10 S Cor( 1S) 0.99991 -18.97326 124 O 10 S Val( 2S) 0.87487 -0.90000 125 O 10 S Ryd( 3S) 0.00123 1.54989 126 O 10 S Ryd( 4S) 0.00004 3.26136 127 O 10 px Val( 2p) 0.64133 -0.26407 128 O 10 px Ryd( 3p) 0.00039 1.12557 129 O 10 py Val( 2p) 0.94312 -0.29186 130 O 10 py Ryd( 3p) 0.00116 1.10267 131 O 10 pz Val( 2p) 0.69958 -0.27159 132 O 10 pz Ryd( 3p) 0.00089 0.96513 133 O 10 dxy Ryd( 3d) 0.00096 2.39851 134 O 10 dxz Ryd( 3d) 0.00154 2.08547 135 O 10 dyz Ryd( 3d) 0.00007 1.80621 136 O 10 dx2y2 Ryd( 3d) 0.00076 2.61123 137 O 10 dz2 Ryd( 3d) 0.00018 2.13413 138 C 11 S Cor( 1S) 0.99957 -10.08901 139 C 11 S Val( 2S) 0.48317 -0.20261 140 C 11 S Ryd( 3S) 0.00034 1.07205 141 C 11 S Ryd( 4S) 0.00002 4.13645 142 C 11 px Val( 2p) 0.51063 -0.06003 143 C 11 px Ryd( 3p) 0.00178 0.80691 144 C 11 py Val( 2p) 0.59187 -0.07207 145 C 11 py Ryd( 3p) 0.00113 0.88202 146 C 11 pz Val( 2p) 0.18208 -0.07594 147 C 11 pz Ryd( 3p) 0.00129 0.63823 148 C 11 dxy Ryd( 3d) 0.00024 2.30957 149 C 11 dxz Ryd( 3d) 0.00017 2.00102 150 C 11 dyz Ryd( 3d) 0.00013 1.82597 151 C 11 dx2y2 Ryd( 3d) 0.00037 2.37368 152 C 11 dz2 Ryd( 3d) 0.00044 2.22294 153 C 12 S Cor( 1S) 0.99961 -10.10768 154 C 12 S Val( 2S) 0.51460 -0.24370 155 C 12 S Ryd( 3S) 0.00056 1.05134 156 C 12 S Ryd( 4S) 0.00002 4.23695 157 C 12 px Val( 2p) 0.51512 -0.06344 158 C 12 px Ryd( 3p) 0.00233 0.76049 159 C 12 py Val( 2p) 0.11608 -0.07172 160 C 12 py Ryd( 3p) 0.00091 0.65785 161 C 12 pz Val( 2p) 0.57924 -0.08097 162 C 12 pz Ryd( 3p) 0.00062 0.82749 163 C 12 dxy Ryd( 3d) 0.00017 2.03382 164 C 12 dxz Ryd( 3d) 0.00030 2.28456 165 C 12 dyz Ryd( 3d) 0.00006 1.80456 166 C 12 dx2y2 Ryd( 3d) 0.00042 2.32465 167 C 12 dz2 Ryd( 3d) 0.00046 2.19277 168 C 13 S Cor( 1S) 0.99968 -10.15953 169 C 13 S Val( 2S) 0.47451 -0.22698 170 C 13 S Ryd( 3S) 0.00298 1.11323 171 C 13 S Ryd( 4S) 0.00006 3.69647 172 C 13 px Val( 2p) 0.41442 -0.02591 173 C 13 px Ryd( 3p) 0.00723 0.66460 174 C 13 py Val( 2p) 0.45053 -0.13937 175 C 13 py Ryd( 3p) 0.00111 0.55494 176 C 13 pz Val( 2p) 0.56072 -0.07631 177 C 13 pz Ryd( 3p) 0.00132 0.81121 178 C 13 dxy Ryd( 3d) 0.00027 2.23336 179 C 13 dxz Ryd( 3d) 0.00130 2.47976 180 C 13 dyz Ryd( 3d) 0.00014 1.83436 181 C 13 dx2y2 Ryd( 3d) 0.00031 2.42559 182 C 13 dz2 Ryd( 3d) 0.00058 2.24675 183 O 14 S Cor( 1S) 0.99992 -18.90066 184 O 14 S Val( 2S) 0.85549 -0.88712 185 O 14 S Ryd( 3S) 0.00048 1.62432 186 O 14 S Ryd( 4S) 0.00002 3.51102 187 O 14 px Val( 2p) 0.77615 -0.29045 188 O 14 px Ryd( 3p) 0.00018 1.17178 189 O 14 py Val( 2p) 0.49221 -0.20769 190 O 14 py Ryd( 3p) 0.00008 0.99621 191 O 14 pz Val( 2p) 0.93703 -0.26297 192 O 14 pz Ryd( 3p) 0.00158 1.10520 193 O 14 dxy Ryd( 3d) 0.00169 1.90735 194 O 14 dxz Ryd( 3d) 0.00190 2.01080 195 O 14 dyz Ryd( 3d) 0.00010 1.82061 196 O 14 dx2y2 Ryd( 3d) 0.00190 2.25381 197 O 14 dz2 Ryd( 3d) 0.00078 1.98890 198 H 15 S Val( 1S) 0.41752 0.02661 199 H 15 S Ryd( 2S) 0.00153 0.59740 200 H 16 S Val( 1S) 0.37496 0.05976 201 H 16 S Ryd( 2S) 0.00077 0.58206 202 H 17 S Val( 1S) 0.35405 0.09551 203 H 17 S Ryd( 2S) 0.00067 0.65882 204 H 18 S Val( 1S) 0.37995 0.06831 205 H 18 S Ryd( 2S) 0.00050 0.61610 206 H 19 S Val( 1S) 0.37325 0.07229 207 H 19 S Ryd( 2S) 0.00038 0.53734 208 H 20 S Val( 1S) 0.37868 0.07244 209 H 20 S Ryd( 2S) 0.00037 0.53729 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.00132 0.99955 1.99500 0.00676 3.00132 C 2 -0.15223 0.99955 2.14583 0.00686 3.15223 C 3 0.00978 0.99954 1.98451 0.00617 2.99022 C 4 -0.10907 0.99948 2.10226 0.00733 3.10907 C 5 0.13216 0.99937 1.85897 0.00951 2.86784 C 6 -0.14057 0.99952 2.13392 0.00713 3.14057 H 7 0.13971 0.00000 0.35955 0.00074 0.36029 N 8 0.25076 0.99977 2.22442 0.02504 3.24924 O 9 -0.19217 0.99991 3.18472 0.00754 4.19217 O 10 -0.16603 0.99991 3.15890 0.00721 4.16603 C 11 0.22677 0.99957 1.76775 0.00591 2.77323 C 12 0.26950 0.99961 1.72504 0.00584 2.73050 C 13 0.08484 0.99968 1.90018 0.01530 2.91516 O 14 -0.06949 0.99992 3.06088 0.00870 4.06949 H 15 0.08095 0.00000 0.41752 0.00153 0.41905 H 16 0.12428 0.00000 0.37496 0.00077 0.37572 H 17 0.14528 0.00000 0.35405 0.00067 0.35472 H 18 0.11954 0.00000 0.37995 0.00050 0.38046 H 19 0.12637 0.00000 0.37325 0.00038 0.37363 H 20 0.12095 0.00000 0.37868 0.00037 0.37905 ======================================================================= * Total * 1.00000 12.99538 31.88037 0.12425 45.00000 Natural Population -------------------------------------------------------- Core 12.99538 ( 99.9645% of 13) Valence 31.88037 ( 99.6261% of 32) Natural Minimal Basis 44.87575 ( 99.7239% of 45) Natural Rydberg Basis 0.12425 ( 0.2761% of 45) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.48)2p( 1.52) C 2 [core]2S( 0.49)2p( 1.66)3p( 0.01) C 3 [core]2S( 0.47)2p( 1.51) C 4 [core]2S( 0.45)2p( 1.66)3p( 0.01) C 5 [core]2S( 0.43)2p( 1.43)3p( 0.01) C 6 [core]2S( 0.49)2p( 1.65)3p( 0.01) H 7 1S( 0.36) N 8 [core]2S( 0.55)2p( 1.68)3p( 0.01)3d( 0.01) O 9 [core]2S( 0.87)2p( 2.31) O 10 [core]2S( 0.87)2p( 2.28) C 11 [core]2S( 0.48)2p( 1.28) C 12 [core]2S( 0.51)2p( 1.21) C 13 [core]2S( 0.47)2p( 1.43)3p( 0.01) O 14 [core]2S( 0.86)2p( 2.21)3d( 0.01) H 15 1S( 0.42) H 16 1S( 0.37) H 17 1S( 0.35) H 18 1S( 0.38) H 19 1S( 0.37) H 20 1S( 0.38) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 42.78782 2.21218 13 22 0 10 4 0 0.10 2(2) 0.90 42.68013 2.31987 13 22 0 10 4 0 0.04 3(3) 0.90 42.68013 2.31987 13 22 0 10 4 0 0.04 4(4) 0.90 42.68013 2.31987 13 22 0 10 4 0 0.04 5(5) 0.90 42.68013 2.31987 13 22 0 10 4 0 0.04 6(6) 0.90 42.68013 2.31987 13 22 0 10 4 0 0.04 7(7) 0.90 42.68013 2.31987 13 22 0 10 4 0 0.04 8(8) 0.90 42.68013 2.31987 13 22 0 10 4 0 0.04 9(9) 0.90 42.68013 2.31987 13 22 0 10 4 0 0.04 10(1) 0.80 43.40156 1.59844 13 24 0 8 2 0 0.10 11(2) 0.80 43.29387 1.70613 13 24 0 8 2 0 0.04 12(3) 0.80 43.29387 1.70613 13 24 0 8 2 0 0.04 13(4) 0.80 43.29387 1.70613 13 24 0 8 2 0 0.04 14(5) 0.80 43.29387 1.70613 13 24 0 8 2 0 0.04 15(6) 0.80 43.29387 1.70613 13 24 0 8 2 0 0.04 16(7) 0.80 43.29387 1.70613 13 24 0 8 2 0 0.04 17(8) 0.80 43.29387 1.70613 13 24 0 8 2 0 0.04 18(9) 0.80 43.29387 1.70613 13 24 0 8 2 0 0.04 19(1) 0.70 43.32474 1.67526 13 24 0 8 0 1 0.10 20(2) 0.70 43.32474 1.67526 13 24 0 8 0 1 0.10 21(1) 0.60 40.04585 4.95415 13 15 0 17 0 1 0.23 22(2) 0.60 39.89193 5.10807 13 15 0 17 0 1 0.23 The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000053) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. 23(3) 0.60 39.89193 5.10807 13 15 0 17 0 1 0.23 The hybrids on atom 3 are linearly dependent. An eigenvalue ( 0.000038) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. 24(4) 0.60 39.89193 5.10807 13 15 0 17 0 1 0.23 25(5) 0.60 39.89193 5.10807 13 15 0 17 0 1 0.23 26(6) 0.60 39.89193 5.10807 13 15 0 17 0 1 0.23 27(7) 0.60 39.89193 5.10807 13 15 0 17 0 1 0.23 28(8) 0.60 39.89193 5.10807 13 15 0 17 0 1 0.23 29(9) 0.60 39.89193 5.10807 13 15 0 17 0 1 0.23 30(1) 0.50 35.19244 9.80756 13 5 0 27 0 6 0.38 31(2) 0.50 35.19244 9.80756 13 5 0 27 0 6 0.38 32(1) 0.80 43.40156 1.59844 13 24 0 8 2 0 0.10 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 12.99539 ( 99.965% of 13) Valence Lewis 30.40617 ( 95.019% of 32) ================== ============================ Total Lewis 43.40156 ( 96.448% of 45) ----------------------------------------------------- Valence non-Lewis 1.51430 ( 3.365% of 45) Rydberg non-Lewis 0.08414 ( 0.187% of 45) ================== ============================ Total non-Lewis 1.59844 ( 3.552% of 45) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99053) BD ( 1) C 1 - C 2 ( 49.49%) 0.7035* C 1 s( 34.74%)p 1.88( 65.22%)d 0.00( 0.04%) -0.0000 0.5893 -0.0085 0.0002 -0.7767 -0.0089 0.1945 0.0364 0.0982 0.0001 -0.0047 -0.0049 0.0004 0.0158 -0.0123 ( 50.51%) 0.7107* C 2 s( 34.68%)p 1.88( 65.28%)d 0.00( 0.04%) -0.0001 0.5889 -0.0060 0.0008 0.7870 0.0209 -0.1475 0.0292 -0.1018 -0.0036 -0.0089 -0.0041 0.0011 0.0140 -0.0104 2. (0.98872) BD ( 1) C 1 - C 6 ( 49.12%) 0.7009* C 1 s( 34.81%)p 1.87( 65.14%)d 0.00( 0.05%) 0.0000 0.5899 -0.0098 0.0004 0.2540 0.0363 -0.7651 -0.0068 -0.0105 -0.0047 -0.0071 -0.0009 -0.0002 -0.0156 -0.0135 ( 50.88%) 0.7133* C 6 s( 35.73%)p 1.80( 64.23%)d 0.00( 0.04%) -0.0001 0.5977 -0.0110 -0.0001 -0.2274 0.0277 0.7676 0.0225 0.0081 -0.0042 -0.0120 -0.0006 0.0008 -0.0106 -0.0107 3. (0.99137) BD ( 1) C 1 - H 20 ( 62.17%) 0.7885* C 1 s( 30.40%)p 2.29( 69.55%)d 0.00( 0.05%) -0.0003 0.5512 0.0111 -0.0015 0.5591 -0.0101 0.6114 -0.0107 -0.0939 0.0017 0.0188 -0.0035 -0.0033 -0.0014 -0.0131 ( 37.83%) 0.6151* H 20 s(100.00%) 1.0000 0.0004 4. (0.99107) BD ( 1) C 2 - C 3 ( 50.20%) 0.7085* C 2 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) -0.0001 0.5957 -0.0095 0.0005 -0.5428 -0.0351 -0.5836 0.0088 0.0899 0.0044 0.0161 -0.0024 -0.0028 -0.0048 -0.0107 ( 49.80%) 0.7057* C 3 s( 36.52%)p 1.74( 63.44%)d 0.00( 0.04%) 0.0000 0.6041 -0.0142 0.0002 0.5261 -0.0115 0.5904 0.0348 -0.0880 0.0007 0.0162 -0.0035 -0.0027 0.0009 -0.0119 5. (0.80746) BD ( 2) C 2 - C 3 ( 58.73%) 0.7663* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0001 -0.0001 -0.0001 0.1334 -0.0021 0.0285 -0.0004 0.9904 -0.0145 -0.0025 -0.0002 -0.0187 0.0005 0.0010 ( 41.27%) 0.6424* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0004 -0.0000 0.0000 0.1336 -0.0003 0.0281 -0.0003 0.9904 -0.0010 0.0019 0.0205 0.0095 0.0026 -0.0054 6. (0.99067) BD ( 1) C 2 - H 19 ( 62.70%) 0.7919* C 2 s( 29.79%)p 2.36( 70.16%)d 0.00( 0.05%) -0.0003 0.5456 0.0136 -0.0006 -0.2569 0.0058 0.7970 -0.0158 0.0116 -0.0004 -0.0113 -0.0003 0.0005 -0.0153 -0.0115 ( 37.30%) 0.6107* H 19 s(100.00%) 1.0000 0.0020 7. (0.98492) BD ( 1) C 3 - C 4 ( 47.92%) 0.6922* C 3 s( 33.82%)p 1.96( 66.13%)d 0.00( 0.05%) 0.0000 0.5815 -0.0038 0.0024 0.2121 -0.0149 -0.7848 -0.0112 -0.0066 0.0021 -0.0108 -0.0011 0.0005 -0.0137 -0.0138 ( 52.08%) 0.7217* C 4 s( 32.48%)p 2.08( 67.49%)d 0.00( 0.03%) -0.0003 0.5699 0.0024 -0.0002 -0.2111 -0.0132 0.7938 -0.0044 0.0059 0.0017 -0.0057 -0.0004 -0.0000 -0.0143 -0.0106 8. (0.98781) BD ( 1) C 3 - H 18 ( 61.89%) 0.7867* C 3 s( 29.60%)p 2.38( 70.34%)d 0.00( 0.06%) 0.0003 -0.5439 -0.0112 0.0027 0.8118 -0.0158 -0.1823 -0.0084 -0.1041 0.0024 0.0079 0.0055 -0.0009 -0.0177 0.0132 ( 38.11%) 0.6173* H 18 s(100.00%) -1.0000 0.0001 9. (0.98674) BD ( 1) C 4 - C 5 ( 50.65%) 0.7117* C 4 s( 32.78%)p 2.05( 67.18%)d 0.00( 0.04%) -0.0002 0.5725 0.0010 0.0011 0.7873 -0.0100 -0.2010 -0.0106 -0.1070 0.0015 -0.0074 -0.0043 0.0008 0.0151 -0.0105 ( 49.35%) 0.7025* C 5 s( 37.52%)p 1.66( 62.44%)d 0.00( 0.04%) -0.0002 0.6125 0.0004 0.0017 -0.7798 0.0071 0.0793 -0.0103 0.0992 -0.0005 -0.0024 -0.0044 0.0000 0.0154 -0.0109 10. (0.98356) BD ( 1) C 4 - C 11 ( 52.71%) 0.7260* C 4 s( 34.69%)p 1.88( 65.28%)d 0.00( 0.03%) 0.0001 0.5890 -0.0030 -0.0008 -0.5618 0.0068 -0.5729 -0.0056 0.0940 -0.0009 0.0143 -0.0027 -0.0026 0.0005 -0.0087 ( 47.29%) 0.6877* C 11 s( 36.00%)p 1.78( 63.94%)d 0.00( 0.05%) 0.0000 0.5999 -0.0133 0.0021 0.5708 0.0182 0.5498 0.0045 -0.1047 -0.0034 0.0149 -0.0047 -0.0032 -0.0018 -0.0169 11. (0.98777) BD ( 1) C 5 - C 6 ( 50.69%) 0.7120* C 5 s( 37.57%)p 1.66( 62.39%)d 0.00( 0.04%) -0.0003 0.6130 -0.0049 0.0005 0.5310 0.0155 0.5794 -0.0087 -0.0768 -0.0021 0.0155 -0.0029 -0.0022 0.0002 -0.0104 ( 49.31%) 0.7022* C 6 s( 33.87%)p 1.95( 66.09%)d 0.00( 0.05%) 0.0000 0.5819 -0.0073 0.0023 -0.5283 0.0087 -0.6103 -0.0198 0.0941 -0.0009 0.0177 -0.0032 -0.0029 -0.0010 -0.0116 12. (0.82711) BD ( 2) C 5 - C 6 ( 46.79%) 0.6841* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0038 0.0001 0.0001 0.1253 0.0007 0.0206 0.0004 0.9917 -0.0000 0.0021 0.0131 0.0126 0.0012 -0.0037 ( 53.21%) 0.7294* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0000 -0.0047 -0.0000 0.0001 0.1334 -0.0004 0.0327 -0.0002 0.9903 -0.0039 -0.0014 -0.0194 -0.0055 -0.0027 0.0046 13. (0.99490) BD ( 1) C 5 - N 8 ( 37.47%) 0.6121* C 5 s( 24.82%)p 3.02( 75.04%)d 0.01( 0.14%) -0.0002 0.4981 -0.0092 -0.0035 0.3062 -0.0013 -0.8100 -0.0055 -0.0200 0.0001 -0.0226 -0.0013 0.0015 -0.0238 -0.0188 ( 62.53%) 0.7908* N 8 s( 36.73%)p 1.72( 63.23%)d 0.00( 0.03%) 0.0001 0.6046 0.0426 -0.0038 -0.3160 0.0113 0.7286 -0.0287 0.0257 -0.0008 -0.0132 -0.0004 0.0009 -0.0116 -0.0048 14. (0.98828) BD ( 1) C 6 - H 7 ( 64.10%) 0.8006* C 6 s( 30.37%)p 2.29( 69.58%)d 0.00( 0.05%) -0.0003 0.5509 0.0145 -0.0015 0.8062 -0.0143 -0.1887 0.0093 -0.0998 0.0021 -0.0094 -0.0045 0.0012 0.0150 -0.0108 ( 35.90%) 0.5992* H 7 s(100.00%) 1.0000 0.0038 15. (0.99775) BD ( 1) N 8 - O 9 ( 48.53%) 0.6966* N 8 s( 31.49%)p 2.17( 68.41%)d 0.00( 0.10%) -0.0000 0.5604 -0.0279 0.0039 -0.4764 -0.0146 -0.6729 -0.0507 0.0393 -0.0038 0.0285 -0.0011 -0.0016 -0.0077 -0.0131 ( 51.47%) 0.7174* O 9 s( 24.85%)p 3.02( 75.01%)d 0.01( 0.14%) 0.0000 0.4970 -0.0395 0.0014 0.5350 -0.0178 0.6773 -0.0137 0.0679 -0.0011 0.0322 0.0022 0.0034 -0.0090 -0.0163 16. (0.99148) BD ( 2) N 8 - O 9 ( 39.70%) 0.6301* N 8 s( 0.05%)p99.99( 99.69%)d 5.77( 0.27%) -0.0000 -0.0214 0.0021 -0.0009 0.0505 0.0032 0.0044 0.0041 0.9968 -0.0240 -0.0012 -0.0347 -0.0381 -0.0009 -0.0008 ( 60.30%) 0.7765* O 9 s( 0.07%)p99.99( 99.70%)d 3.57( 0.24%) 0.0000 -0.0257 0.0029 -0.0004 -0.0190 -0.0005 -0.0659 0.0011 0.9960 -0.0153 -0.0021 0.0266 0.0407 0.0023 0.0029 17. (0.99775) BD ( 1) N 8 - O 10 ( 48.72%) 0.6980* N 8 s( 31.61%)p 2.16( 68.29%)d 0.00( 0.10%) -0.0000 0.5615 -0.0275 0.0043 0.8167 0.0465 -0.1105 -0.0256 -0.0290 0.0001 -0.0056 -0.0031 -0.0006 0.0289 -0.0128 ( 51.28%) 0.7161* O 10 s( 24.96%)p 3.00( 74.90%)d 0.01( 0.14%) 0.0000 0.4982 -0.0374 0.0016 -0.8616 0.0208 0.0772 0.0047 -0.0147 0.0000 -0.0070 0.0006 -0.0005 0.0331 -0.0168 18. (0.99193) BD ( 1) C 11 - C 12 ( 50.25%) 0.7089* C 11 s( 33.50%)p 1.98( 66.43%)d 0.00( 0.07%) -0.0001 0.5787 -0.0096 -0.0016 -0.7819 -0.0180 0.2013 -0.0194 0.1081 0.0108 -0.0107 -0.0061 0.0009 0.0147 -0.0174 ( 49.75%) 0.7053* C 12 s( 35.03%)p 1.85( 64.90%)d 0.00( 0.07%) 0.0000 0.5917 -0.0103 -0.0001 0.7841 0.0110 -0.1321 -0.0146 -0.1271 0.0151 -0.0087 -0.0071 0.0021 0.0235 -0.0050 19. (0.96881) BD ( 1) C 11 - H 17 ( 64.05%) 0.8003* C 11 s( 30.43%)p 2.28( 69.51%)d 0.00( 0.05%) 0.0002 -0.5516 -0.0087 0.0022 -0.2002 0.0047 0.8093 -0.0062 -0.0025 0.0007 0.0068 0.0017 0.0011 0.0152 0.0164 ( 35.95%) 0.5996* H 17 s(100.00%) -1.0000 -0.0043 20. (0.98821) BD ( 1) C 12 - C 13 ( 51.19%) 0.7155* C 12 s( 34.77%)p 1.87( 65.17%)d 0.00( 0.05%) 0.0000 0.5895 -0.0136 0.0007 -0.5338 -0.0256 0.0509 0.0017 -0.6029 -0.0120 -0.0033 0.0156 -0.0001 0.0119 0.0122 ( 48.81%) 0.6986* C 13 s( 36.67%)p 1.73( 63.28%)d 0.00( 0.05%) 0.0004 0.6056 -0.0024 -0.0012 0.5226 0.0043 -0.0517 -0.0001 0.5974 0.0091 -0.0005 0.0212 -0.0023 0.0061 0.0059 21. (0.97871) BD ( 1) C 12 - H 16 ( 62.02%) 0.7875* C 12 s( 30.12%)p 2.32( 69.82%)d 0.00( 0.07%) -0.0003 0.5487 0.0075 -0.0023 -0.2719 0.0011 0.0893 -0.0010 0.7850 -0.0015 -0.0033 -0.0108 0.0038 0.0072 0.0214 ( 37.98%) 0.6163* H 16 s(100.00%) 1.0000 0.0049 22. (0.99820) BD ( 1) C 13 - O 14 ( 35.20%) 0.5933* C 13 s( 31.07%)p 2.22( 68.82%)d 0.00( 0.11%) 0.0001 -0.5546 0.0556 0.0040 0.7986 0.0742 -0.1488 -0.0135 -0.1501 0.0025 0.0096 0.0123 -0.0017 -0.0235 0.0186 ( 64.80%) 0.8050* O 14 s( 39.51%)p 1.52( 60.12%)d 0.01( 0.37%) -0.0000 -0.6283 0.0195 -0.0000 -0.7478 0.0104 0.1505 -0.0024 0.1387 -0.0044 0.0190 0.0170 -0.0031 -0.0467 0.0289 23. (0.93264) BD ( 2) C 13 - O 14 ( 48.38%) 0.6955* C 13 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) -0.0000 0.0018 0.0021 0.0005 0.1715 -0.0088 0.9815 -0.0435 -0.0669 0.0023 -0.0222 0.0038 0.0130 -0.0096 -0.0017 ( 51.62%) 0.7185* O 14 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0020 -0.0004 -0.0002 0.1836 -0.0023 0.9791 -0.0115 -0.0639 0.0009 0.0542 -0.0053 -0.0074 0.0210 0.0006 24. (0.99466) BD ( 1) C 13 - H 15 ( 59.81%) 0.7734* C 13 s( 32.34%)p 2.09( 67.59%)d 0.00( 0.07%) 0.0003 -0.5677 -0.0335 -0.0025 -0.2290 0.0241 0.0946 -0.0041 0.7835 -0.0109 0.0011 0.0166 -0.0052 0.0004 -0.0199 ( 40.19%) 0.6339* H 15 s(100.00%) -0.9999 -0.0119 25. (0.99955) 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 26. (0.99955) 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 27. (0.99954) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0003 0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 28. (0.99948) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 -0.0000 0.0003 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 29. (0.99937) CR ( 1) C 5 s(100.00%) 1.0000 0.0004 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 30. (0.99952) 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 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 31. (0.99977) 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 32. (0.99991) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 33. (0.99991) 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 34. (0.99957) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 35. (0.99962) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 36. (0.99968) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0005 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 37. (0.99992) CR ( 1) O 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 38. (0.39494) LP*( 1) C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0000 -0.0000 -0.0000 0.1328 -0.0010 0.0306 -0.0002 0.9904 -0.0073 -0.0025 -0.0142 -0.0151 -0.0015 0.0041 39. (0.55461) LP ( 1) C 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0026 -0.0004 0.0000 0.1397 -0.0012 0.0280 -0.0001 0.9898 -0.0029 0.0001 -0.0010 0.0012 -0.0001 0.0004 40. (0.98867) LP ( 1) O 9 s( 74.30%)p 0.35( 25.70%)d 0.00( 0.01%) -0.0003 0.8619 0.0099 -0.0006 -0.2196 0.0025 -0.4567 0.0036 -0.0122 0.0002 -0.0029 -0.0003 -0.0005 0.0049 0.0045 41. (0.94631) LP ( 2) O 9 s( 0.92%)p99.99( 98.99%)d 0.10( 0.09%) -0.0001 0.0955 0.0084 -0.0017 -0.8143 -0.0092 0.5711 0.0061 0.0247 0.0014 -0.0101 -0.0005 0.0013 -0.0288 -0.0022 42. (0.99059) LP ( 1) O 10 s( 75.04%)p 0.33( 24.96%)d 0.00( 0.00%) -0.0003 0.8662 0.0101 -0.0007 0.4931 -0.0032 -0.0796 0.0003 -0.0094 0.0001 0.0022 0.0002 -0.0002 -0.0044 0.0042 43. (0.94653) LP ( 2) O 10 s( 0.10%)p99.99( 99.80%)d 1.00( 0.10%) -0.0001 0.0310 0.0045 -0.0021 0.1063 0.0014 0.9929 0.0095 0.0278 -0.0002 -0.0303 -0.0008 0.0006 -0.0080 -0.0015 44. (0.70079) LP ( 3) O 10 s( 0.02%)p99.99( 99.76%)d10.32( 0.22%) 0.0000 0.0146 -0.0013 0.0001 -0.0110 0.0004 -0.0273 0.0002 0.9984 0.0018 0.0010 -0.0463 0.0084 0.0007 0.0010 45. (0.17448) LP*( 1) C 11 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0012 -0.0006 0.0004 -0.1457 -0.0050 -0.0382 -0.0022 -0.9877 -0.0288 -0.0042 -0.0114 -0.0255 -0.0003 0.0030 46. (0.10425) LP*( 1) C 12 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 -0.0005 0.0068 0.0013 0.1576 0.0091 0.9851 0.0308 -0.0572 -0.0020 -0.0047 -0.0031 -0.0199 0.0011 0.0027 47. (0.99158) LP ( 1) O 14 s( 60.45%)p 0.65( 39.51%)d 0.00( 0.03%) -0.0003 0.7774 0.0115 0.0001 -0.6028 -0.0014 0.1200 0.0005 0.1318 0.0008 0.0056 0.0061 -0.0011 -0.0139 0.0091 48. (0.94599) LP ( 2) O 14 s( 0.03%)p99.99( 99.77%)d 7.50( 0.20%) -0.0000 0.0152 -0.0061 -0.0003 -0.1997 -0.0034 -0.0264 -0.0002 -0.9782 -0.0130 0.0002 -0.0416 0.0083 -0.0081 0.0124 49. (0.00236) RY*( 1) C 1 s( 0.31%)p99.99( 92.00%)d25.22( 7.69%) -0.0000 -0.0132 0.0523 0.0119 0.0220 0.6392 0.0228 0.7064 -0.0037 -0.1073 -0.2719 0.0119 0.0390 0.0214 0.0296 50. (0.00140) RY*( 2) C 1 s( 0.24%)p99.99( 98.61%)d 4.79( 1.15%) -0.0000 0.0006 0.0490 0.0004 0.0296 -0.7304 -0.0292 0.6673 -0.0031 0.0745 -0.0106 0.0167 -0.0015 -0.1053 0.0059 51. (0.00025) RY*( 3) C 1 s( 0.01%)p 1.00( 0.80%)d99.99( 99.20%) 0.0000 -0.0000 0.0054 0.0047 -0.0003 -0.0119 -0.0001 -0.0032 -0.0009 -0.0884 0.0708 -0.7052 0.6776 -0.1186 0.1285 52. (0.00013) RY*( 4) C 1 s( 97.36%)p 0.01( 0.75%)d 0.02( 1.90%) 0.0000 0.0047 0.9821 0.0951 -0.0135 0.0151 -0.0134 -0.0457 0.0022 -0.0690 0.1354 0.0222 -0.0092 0.0042 0.0073 53. (0.00011) RY*( 5) C 1 s( 0.50%)p99.99( 89.29%)d20.21( 10.20%) 0.0000 0.0005 0.0710 0.0029 -0.0012 0.1268 -0.0009 0.0272 0.0005 0.9360 -0.0169 -0.2577 -0.1651 -0.0449 0.0778 54. (0.00005) RY*( 6) C 1 s( 1.10%)p 1.08( 1.19%)d88.47( 97.70%) 55. (0.00001) RY*( 7) C 1 s( 98.65%)p 0.00( 0.08%)d 0.01( 1.27%) 56. (0.00000) RY*( 8) C 1 s( 0.23%)p39.86( 9.11%)d99.99( 90.66%) 57. (0.00001) RY*( 9) C 1 s( 1.58%)p 4.97( 7.85%)d57.35( 90.57%) 58. (0.00001) RY*(10) C 1 s( 0.08%)p 6.10( 0.47%)d99.99( 99.46%) 59. (0.00239) RY*( 1) C 2 s( 0.32%)p99.99( 92.17%)d23.73( 7.51%) -0.0000 -0.0128 0.0519 0.0177 -0.0112 -0.3128 0.0314 0.9069 0.0005 0.0163 0.1585 -0.0288 -0.0138 0.2197 0.0265 60. (0.00146) RY*( 2) C 2 s( 0.75%)p99.99( 98.03%)d 1.64( 1.22%) 0.0000 0.0010 0.0862 0.0066 -0.0368 0.9279 -0.0144 0.3152 0.0055 -0.1357 0.0925 0.0080 -0.0131 -0.0582 0.0078 61. (0.00018) RY*( 3) C 2 s( 0.03%)p99.99( 70.29%)d99.99( 29.69%) 0.0000 0.0000 0.0164 0.0026 -0.0004 -0.1152 -0.0004 -0.0259 -0.0052 -0.8300 0.0634 0.3860 0.3606 0.0410 -0.1099 62. (0.00016) RY*( 4) C 2 s( 0.09%)p99.99( 19.82%)d99.99( 80.10%) 0.0000 0.0001 0.0288 0.0045 0.0011 0.0575 -0.0004 0.0112 0.0074 0.4413 0.0262 0.8619 0.0300 0.1168 -0.2069 63. (0.00012) RY*( 5) C 2 s( 97.23%)p 0.01( 0.72%)d 0.02( 2.05%) 0.0000 0.0010 0.9847 0.0505 0.0065 -0.0705 -0.0192 -0.0408 -0.0004 0.0118 -0.1097 -0.0225 0.0055 -0.0880 -0.0149 64. (0.00005) RY*( 6) C 2 s( 0.60%)p 2.22( 1.34%)d99.99( 98.06%) 65. (0.00001) RY*( 7) C 2 s( 99.46%)p 0.00( 0.02%)d 0.01( 0.52%) 66. (0.00001) RY*( 8) C 2 s( 0.06%)p 0.54( 0.03%)d99.99( 99.91%) 67. (0.00001) RY*( 9) C 2 s( 1.49%)p 5.24( 7.80%)d60.96( 90.71%) 68. (0.00000) RY*(10) C 2 s( 0.02%)p99.99( 9.92%)d99.99( 90.06%) 69. (0.00221) RY*( 1) C 3 s( 0.04%)p99.99( 92.44%)d99.99( 7.52%) -0.0000 0.0096 0.0181 0.0044 0.0288 0.9252 -0.0021 -0.2313 -0.0038 -0.1185 -0.1037 -0.0376 0.0209 0.2486 -0.0276 70. (0.00125) RY*( 2) C 3 s( 0.17%)p99.99( 97.36%)d14.78( 2.47%) 0.0000 -0.0161 0.0304 0.0222 -0.0021 0.2310 -0.0281 0.9576 0.0012 -0.0495 -0.1436 0.0181 0.0292 -0.0526 0.0137 71. (0.00034) RY*( 3) C 3 s( 0.11%)p70.80( 8.14%)d99.99( 91.75%) -0.0000 0.0002 0.0332 0.0069 -0.0015 -0.0406 0.0002 -0.0169 -0.0142 -0.2815 0.1323 0.2180 0.9180 -0.0013 -0.0985 72. (0.00018) RY*( 4) C 3 s( 0.03%)p99.99( 85.44%)d99.99( 14.54%) -0.0000 0.0002 0.0162 0.0042 -0.0008 0.1177 -0.0005 0.0178 -0.0078 0.9166 0.0470 0.3072 0.1972 0.0541 -0.0833 73. (0.00018) RY*( 5) C 3 s( 94.32%)p 0.01( 0.63%)d 0.05( 5.04%) -0.0000 0.0061 0.9639 0.1189 0.0184 -0.0558 0.0092 -0.0528 -0.0022 0.0041 -0.2194 0.0078 -0.0031 0.0011 0.0471 74. (0.00005) RY*( 6) C 3 s( 4.58%)p 0.46( 2.09%)d20.40( 93.34%) 75. (0.00001) RY*( 7) C 3 s( 0.01%)p 1.00( 6.09%)d15.43( 93.91%) 76. (0.00002) RY*( 8) C 3 s( 98.64%)p 0.00( 0.12%)d 0.01( 1.24%) 77. (0.00002) RY*( 9) C 3 s( 1.51%)p 4.76( 7.21%)d60.30( 91.28%) 78. (0.00001) RY*(10) C 3 s( 0.65%)p 0.99( 0.64%)d99.99( 98.72%) 79. (0.00327) RY*( 1) C 4 s( 0.72%)p99.99( 96.53%)d 3.86( 2.76%) -0.0000 -0.0080 0.0806 0.0242 -0.0001 0.2973 0.0021 -0.9363 0.0002 -0.0147 -0.0686 0.0252 0.0015 -0.1491 -0.0004 80. (0.00250) RY*( 2) C 4 s( 0.23%)p99.99( 94.11%)d24.47( 5.66%) -0.0000 -0.0118 0.0432 0.0175 -0.0144 -0.9137 -0.0109 -0.2999 0.0016 0.1265 -0.1765 -0.0121 0.0291 0.1549 0.0201 81. (0.00030) RY*( 3) C 4 s( 0.07%)p99.99( 39.67%)d99.99( 60.26%) 0.0000 0.0004 0.0261 -0.0078 0.0005 0.0767 -0.0002 0.0214 0.0030 0.6248 -0.0138 0.6947 -0.3026 0.0913 -0.1407 82. (0.00019) RY*( 4) C 4 s( 78.41%)p 0.11( 8.47%)d 0.17( 13.12%) -0.0000 0.0007 0.8824 -0.0748 0.0004 0.0286 -0.0039 0.0859 0.0007 0.2765 0.0835 -0.1375 0.3075 -0.1033 0.0090 83. (0.00017) RY*( 5) C 4 s( 19.45%)p 1.55( 30.16%)d 2.59( 50.39%) -0.0000 -0.0000 0.4370 -0.0588 0.0002 -0.0773 -0.0019 0.0283 -0.0005 -0.5430 -0.0627 0.1753 -0.6847 0.0003 -0.0196 84. (0.00006) RY*( 6) C 4 s( 10.94%)p 0.27( 2.99%)d 7.87( 86.07%) 85. (0.00006) RY*( 7) C 4 s( 1.44%)p 3.08( 4.43%)d65.47( 94.13%) 86. (0.00003) RY*( 8) C 4 s( 48.87%)p 0.05( 2.66%)d 0.99( 48.47%) 87. (0.00002) RY*( 9) C 4 s( 7.00%)p 2.97( 20.80%)d10.32( 72.20%) 88. (0.00001) RY*(10) C 4 s( 32.93%)p 0.01( 0.23%)d 2.03( 66.84%) 89. (0.00392) RY*( 1) C 5 s( 0.09%)p99.99( 99.33%)d 6.21( 0.58%) -0.0000 -0.0041 0.0239 0.0185 -0.0021 0.8575 -0.0071 0.5055 -0.0003 -0.0493 -0.0718 -0.0021 0.0093 0.0228 -0.0010 90. (0.00280) RY*( 2) C 5 s( 1.47%)p62.43( 91.52%)d 4.78( 7.01%) -0.0000 -0.0161 0.1186 -0.0181 0.0048 0.4870 -0.0155 -0.8230 -0.0004 -0.0190 0.1418 -0.0259 -0.0105 0.2204 0.0258 91. (0.00058) RY*( 3) C 5 s( 1.01%)p58.07( 58.74%)d39.80( 40.25%) 0.0000 0.0017 0.1003 -0.0073 0.0017 0.0360 0.0002 0.0164 0.0117 0.7653 -0.0219 -0.4176 -0.4557 -0.0772 0.1185 92. (0.00047) RY*( 4) C 5 s( 95.49%)p 0.02( 1.77%)d 0.03( 2.74%) 0.0000 0.0104 0.9771 0.0016 0.0044 -0.0799 -0.0056 0.1008 -0.0028 -0.0332 0.0976 0.1260 0.0387 -0.0211 -0.0050 93. (0.00033) RY*( 5) C 5 s( 0.86%)p22.84( 19.73%)d91.92( 79.41%) 0.0000 0.0002 0.0929 -0.0038 0.0022 -0.0355 0.0007 0.0016 0.0104 -0.4426 -0.0656 -0.8535 0.1250 -0.0793 0.1983 94. (0.00013) RY*( 6) C 5 s( 1.50%)p 0.44( 0.67%)d65.22( 97.83%) -0.0000 -0.0002 -0.0861 0.0871 -0.0148 0.0796 -0.0091 0.0022 0.0004 -0.0021 0.7748 -0.0045 0.0554 -0.6123 0.0089 95. (0.00010) RY*( 7) C 5 s( 0.06%)p99.99( 21.44%)d99.99( 78.50%) -0.0000 0.0002 -0.0017 0.0254 -0.0006 -0.0158 -0.0026 0.0034 0.0097 -0.4626 0.0294 0.1197 -0.8761 -0.0391 0.0270 96. (0.00011) RY*( 8) C 5 s( 0.42%)p15.96( 6.72%)d99.99( 92.86%) 0.0000 -0.0125 0.0636 -0.0021 -0.0124 0.1061 0.0311 -0.2338 0.0009 -0.0128 -0.5802 0.0726 0.0200 -0.7326 -0.2229 97. (0.00003) RY*( 9) C 5 s( 88.58%)p 0.00( 0.16%)d 0.13( 11.26%) 98. (0.00001) RY*(10) C 5 s( 10.59%)p 0.01( 0.09%)d 8.43( 89.31%) 99. (0.00253) RY*( 1) C 6 s( 0.06%)p99.99( 97.39%)d41.38( 2.55%) -0.0000 -0.0041 -0.0103 0.0222 0.0282 0.6969 0.0057 -0.6939 -0.0042 -0.0764 0.0692 0.0180 -0.0070 -0.1412 0.0189 100. (0.00185) RY*( 2) C 6 s( 0.27%)p99.99( 96.06%)d13.58( 3.67%) -0.0000 -0.0132 0.0496 0.0087 0.0089 0.6614 -0.0304 0.7144 -0.0003 -0.1087 0.1544 0.0181 -0.0255 -0.1061 0.0257 101. (0.00028) RY*( 3) C 6 s( 0.06%)p99.99( 93.52%)d99.99( 6.42%) 0.0000 0.0005 0.0246 0.0013 0.0001 -0.1302 0.0002 -0.0262 0.0015 -0.9579 0.0077 0.2361 0.0740 0.0273 -0.0467 102. (0.00021) RY*( 4) C 6 s( 93.90%)p 0.00( 0.35%)d 0.06( 5.76%) 0.0000 0.0033 0.9635 0.1033 -0.0182 -0.0108 0.0122 -0.0518 0.0012 0.0133 0.0969 -0.0464 -0.1036 0.1865 0.0225 103. (0.00020) RY*( 5) C 6 s( 0.84%)p 1.10( 0.93%)d99.99( 98.24%) 0.0000 0.0002 0.0915 0.0036 -0.0009 0.0114 0.0015 0.0027 0.0076 0.0952 0.1465 0.0595 0.9766 0.0081 -0.0594 104. (0.00005) RY*( 6) C 6 s( 2.76%)p 0.52( 1.44%)d34.71( 95.79%) 105. (0.00002) RY*( 7) C 6 s( 98.56%)p 0.00( 0.14%)d 0.01( 1.30%) 106. (0.00002) RY*( 8) C 6 s( 2.27%)p 1.94( 4.41%)d41.02( 93.31%) 107. (0.00001) RY*( 9) C 6 s( 1.26%)p 4.24( 5.35%)d74.02( 93.39%) 108. (0.00001) RY*(10) C 6 s( 0.04%)p13.10( 0.55%)d99.99( 99.40%) 109. (0.00074) RY*( 1) H 7 s(100.00%) -0.0038 1.0000 110. (0.00785) RY*( 1) N 8 s( 0.06%)p99.99( 97.01%)d49.38( 2.93%) 0.0000 -0.0006 0.0240 -0.0043 0.0485 -0.9048 0.0193 -0.3846 0.0038 0.0256 0.1233 0.0155 0.0191 -0.1163 0.0010 111. (0.00473) RY*( 2) N 8 s( 8.51%)p 6.84( 58.21%)d 3.91( 33.28%) -0.0000 0.0551 0.2705 0.0943 0.0150 -0.3012 -0.0362 0.6993 -0.0012 0.0289 -0.4394 -0.0030 0.0227 -0.3731 -0.0010 112. (0.00431) RY*( 3) N 8 s( 0.06%)p 3.98( 0.26%)d99.99( 99.68%) -0.0000 -0.0015 0.0192 -0.0165 -0.0017 -0.0146 0.0008 -0.0068 -0.0477 0.0045 0.0182 -0.8980 -0.4348 -0.0319 -0.0019 113. (0.00171) RY*( 4) N 8 s( 17.96%)p 0.99( 17.76%)d 3.58( 64.28%) -0.0000 0.0219 0.3750 0.1961 -0.0040 -0.1770 -0.0050 0.3813 0.0000 0.0293 0.4461 0.0003 -0.0207 0.6585 -0.0989 114. (0.00143) RY*( 5) N 8 s( 0.46%)p 9.50( 4.38%)d99.99( 95.15%) -0.0000 0.0062 0.0490 0.0467 0.0241 0.1130 0.0111 0.1668 -0.0019 -0.0506 0.7518 0.0334 0.0018 -0.6198 -0.0324 115. (0.00054) RY*( 6) N 8 s( 0.02%)p99.99( 20.09%)d99.99( 79.89%) 0.0000 -0.0007 0.0120 -0.0070 -0.0004 0.0343 -0.0020 -0.0112 0.0280 0.4459 0.0413 -0.3872 0.8029 -0.0039 0.0499 116. (0.00013) RY*( 7) N 8 s( 77.80%)p 0.05( 3.59%)d 0.24( 18.61%) 0.0000 -0.0208 -0.0747 0.8787 -0.0046 0.0627 0.0103 -0.1743 0.0000 -0.0383 -0.1088 -0.0346 0.0386 -0.0848 -0.4054 117. (0.00009) RY*( 8) N 8 s( 76.72%)p 0.26( 19.89%)d 0.04( 3.40%) 118. (0.00003) RY*( 9) N 8 s( 1.09%)p72.41( 79.01%)d18.24( 19.90%) 119. (0.00001) RY*(10) N 8 s( 17.44%)p 0.01( 0.18%)d 4.72( 82.37%) 120. (0.00126) RY*( 1) O 9 s( 2.16%)p43.74( 94.35%)d 1.62( 3.50%) 0.0000 0.0060 0.1368 -0.0530 0.0052 0.7718 0.0111 -0.4406 0.0114 0.3917 -0.0546 -0.0740 -0.0406 -0.1575 -0.0088 121. (0.00118) RY*( 2) O 9 s( 0.74%)p99.99( 95.50%)d 5.12( 3.76%) -0.0000 0.0031 0.0831 -0.0208 0.0018 0.3510 0.0070 -0.1600 -0.0211 -0.8976 -0.0246 0.1430 0.1064 -0.0723 -0.0057 122. (0.00074) RY*( 3) O 9 s( 77.68%)p 0.20( 15.78%)d 0.08( 6.54%) 0.0000 0.0076 0.8688 0.1482 0.0267 0.0624 0.0215 0.3893 0.0001 0.0344 0.2397 0.0179 -0.0047 -0.0821 0.0296 123. (0.00013) RY*( 4) O 9 s( 22.62%)p 2.62( 59.18%)d 0.80( 18.21%) 0.0000 0.0024 -0.3253 0.3469 -0.0101 0.4886 0.0116 0.5940 0.0038 -0.0024 0.0309 -0.1257 0.0110 0.3816 -0.1400 124. (0.00002) RY*( 5) O 9 s( 77.99%)p 0.13( 10.04%)d 0.15( 11.97%) 125. (0.00001) RY*( 6) O 9 s( 3.80%)p 0.71( 2.70%)d24.63( 93.50%) 126. (0.00001) RY*( 7) O 9 s( 0.94%)p 3.60( 3.37%)d99.99( 95.70%) 127. (0.00001) RY*( 8) O 9 s( 0.00%)p 1.00( 1.44%)d68.30( 98.55%) 128. (0.00000) RY*( 9) O 9 s( 8.11%)p 2.22( 18.00%)d 9.12( 73.90%) 129. (0.00000) RY*(10) O 9 s( 5.84%)p 0.04( 0.26%)d16.07( 93.90%) 130. (0.00120) RY*( 1) O 10 s( 5.52%)p16.37( 90.28%)d 0.76( 4.21%) 0.0000 0.0067 0.2295 -0.0496 -0.0165 -0.2550 0.0031 -0.9113 -0.0000 -0.0836 -0.2012 -0.0157 0.0011 -0.0344 -0.0118 131. (0.00093) RY*( 2) O 10 s( 0.01%)p 1.00( 96.19%)d 0.04( 3.81%) 0.0000 -0.0000 0.0065 0.0037 -0.0002 -0.0052 -0.0004 0.0913 -0.0068 -0.9765 0.0192 -0.1903 -0.0378 0.0011 0.0063 132. (0.00067) RY*( 3) O 10 s( 72.49%)p 0.28( 20.18%)d 0.10( 7.33%) 0.0000 0.0067 0.8388 0.1460 -0.0292 -0.3407 -0.0012 0.2892 0.0003 0.0358 -0.0174 -0.0025 -0.0034 0.2680 0.0331 133. (0.00006) RY*( 4) O 10 s( 18.96%)p 3.31( 62.79%)d 0.96( 18.25%) 134. (0.00002) RY*( 5) O 10 s( 65.69%)p 0.13( 8.42%)d 0.39( 25.89%) 135. (0.00002) RY*( 6) O 10 s( 0.09%)p 4.66( 0.42%)d99.99( 99.49%) 136. (0.00000) RY*( 7) O 10 s( 0.41%)p 9.72( 4.02%)d99.99( 95.57%) 137. (0.00001) RY*( 8) O 10 s( 4.59%)p 2.98( 13.69%)d17.80( 81.72%) 138. (0.00000) RY*( 9) O 10 s( 23.24%)p 0.17( 3.96%)d 3.13( 72.80%) 139. (0.00000) RY*(10) O 10 s( 8.89%)p 0.07( 0.64%)d10.18( 90.47%) 140. (0.00202) RY*( 1) C 11 s( 0.03%)p99.99( 96.46%)d99.99( 3.51%) -0.0000 0.0005 0.0153 -0.0053 0.0063 -0.8031 0.0149 0.5623 -0.0009 0.0558 -0.0158 0.0431 0.0068 -0.1798 -0.0249 141. (0.00121) RY*( 2) C 11 s( 2.07%)p42.97( 89.12%)d 4.24( 8.80%) -0.0000 -0.0014 0.1435 0.0118 0.0021 0.1095 0.0003 0.0659 -0.0237 0.9350 -0.0215 -0.2741 -0.0424 -0.0582 0.0851 142. (0.00050) RY*( 3) C 11 s( 4.04%)p22.13( 89.48%)d 1.60( 6.47%) -0.0000 -0.0036 0.1979 -0.0356 0.0331 -0.5666 0.0012 -0.7492 -0.0046 0.1067 -0.0433 0.0024 0.0414 0.2471 -0.0073 143. (0.00015) RY*( 4) C 11 s( 90.82%)p 0.06( 5.25%)d 0.04( 3.94%) 0.0000 0.0103 0.9527 0.0195 -0.0093 0.1021 0.0180 0.0857 0.0075 -0.1851 -0.0195 -0.0084 -0.0900 -0.1721 0.0342 144. (0.00005) RY*( 5) C 11 s( 0.87%)p 2.87( 2.50%)d99.99( 96.64%) 145. (0.00003) RY*( 6) C 11 s( 7.41%)p 1.04( 7.72%)d11.46( 84.88%) 146. (0.00001) RY*( 7) C 11 s( 92.67%)p 0.01( 0.81%)d 0.07( 6.51%) 147. (0.00001) RY*( 8) C 11 s( 0.43%)p 0.88( 0.38%)d99.99( 99.19%) 148. (0.00002) RY*( 9) C 11 s( 1.63%)p 5.15( 8.38%)d55.32( 89.99%) 149. (0.00001) RY*(10) C 11 s( 0.10%)p 0.88( 0.09%)d99.99( 99.81%) 150. (0.00216) RY*( 1) C 12 s( 1.11%)p87.21( 96.50%)d 2.16( 2.39%) 0.0000 -0.0057 0.1032 0.0193 0.0152 -0.9211 0.0022 0.1405 0.0134 0.3106 -0.0348 0.0690 -0.0213 0.0728 -0.1103 151. (0.00078) RY*( 2) C 12 s( 4.65%)p18.06( 84.03%)d 2.43( 11.32%) 0.0000 -0.0066 0.2149 0.0167 -0.0031 -0.1133 0.0258 -0.9091 -0.0039 0.0151 -0.3023 0.0036 -0.0491 -0.1262 0.0587 152. (0.00044) RY*( 3) C 12 s( 81.36%)p 0.10( 7.79%)d 0.13( 10.85%) -0.0000 0.0092 0.9020 0.0004 0.0022 0.1370 -0.0134 0.1746 -0.0197 0.1675 0.1429 -0.0261 0.0393 -0.0514 0.2885 153. (0.00027) RY*( 4) C 12 s( 2.65%)p35.52( 94.18%)d 1.20( 3.17%) 0.0000 0.0004 0.1455 0.0731 0.0275 -0.3116 -0.0057 0.0557 0.0038 -0.9170 0.0610 -0.0527 0.0276 -0.0689 0.1403 154. (0.00006) RY*( 5) C 12 s( 2.03%)p 4.86( 9.85%)d43.44( 88.12%) 155. (0.00006) RY*( 6) C 12 s( 0.29%)p 1.44( 0.42%)d99.99( 99.29%) 156. (0.00001) RY*( 7) C 12 s( 97.04%)p 0.01( 0.91%)d 0.02( 2.05%) 157. (0.00002) RY*( 8) C 12 s( 1.42%)p 2.03( 2.88%)d67.50( 95.70%) 158. (0.00002) RY*( 9) C 12 s( 9.37%)p 0.34( 3.19%)d 9.34( 87.45%) 159. (0.00000) RY*(10) C 12 s( 0.17%)p 2.46( 0.41%)d99.99( 99.43%) 160. (0.00587) RY*( 1) C 13 s( 11.57%)p 7.50( 86.80%)d 0.14( 1.64%) 0.0000 0.0544 0.3274 -0.0743 -0.0663 0.9050 0.0118 -0.1647 -0.0019 -0.1314 -0.0184 0.0682 -0.0179 0.0649 -0.0826 161. (0.00206) RY*( 2) C 13 s( 22.08%)p 0.89( 19.62%)d 2.64( 58.31%) -0.0000 0.0006 0.4698 0.0057 -0.0073 -0.1488 0.0016 -0.0205 0.0391 -0.4147 -0.0110 -0.6988 0.1518 -0.0959 0.2496 162. (0.00111) RY*( 3) C 13 s( 23.69%)p 2.83( 67.13%)d 0.39( 9.19%) 0.0000 -0.0016 0.4867 -0.0003 -0.0393 -0.0135 0.0073 0.0474 0.0267 0.8164 0.0346 -0.0375 0.0216 -0.1538 0.2552 163. (0.00016) RY*( 4) C 13 s( 36.56%)p 0.57( 20.75%)d 1.17( 42.69%) 0.0000 -0.0060 0.5770 -0.1807 -0.0191 -0.3265 -0.0004 -0.0220 0.0074 -0.3162 -0.0040 0.6317 -0.0960 0.1186 0.0669 164. (0.00004) RY*( 5) C 13 s( 6.18%)p 9.77( 60.37%)d 5.41( 33.44%) 165. (0.00001) RY*( 6) C 13 s( 0.14%)p99.99( 33.49%)d99.99( 66.36%) 166. (0.00001) RY*( 7) C 13 s( 91.64%)p 0.05( 4.26%)d 0.04( 4.10%) 167. (0.00002) RY*( 8) C 13 s( 7.53%)p 0.46( 3.43%)d11.82( 89.04%) 168. (0.00001) RY*( 9) C 13 s( 0.25%)p15.10( 3.72%)d99.99( 96.03%) 169. (0.00000) RY*(10) C 13 s( 0.28%)p 2.97( 0.82%)d99.99( 98.90%) 170. (0.00145) RY*( 1) O 14 s( 0.55%)p99.99( 99.35%)d 0.19( 0.10%) -0.0000 -0.0011 0.0660 -0.0336 -0.0015 0.1607 -0.0007 0.0339 -0.0143 0.9830 0.0083 0.0197 -0.0057 -0.0228 0.0059 171. (0.00015) RY*( 2) O 14 s( 36.56%)p 1.20( 43.75%)d 0.54( 19.69%) 0.0000 0.0181 0.5992 -0.0791 0.0423 0.6231 -0.0082 -0.1554 -0.0118 -0.1521 0.1203 0.1313 -0.0149 -0.3153 0.2559 172. (0.00003) RY*( 3) O 14 s( 44.47%)p 0.05( 2.08%)d 1.20( 53.44%) 173. (0.00001) RY*( 4) O 14 s( 2.31%)p41.79( 96.50%)d 0.51( 1.19%) 174. (0.00000) RY*( 5) O 14 s( 57.80%)p 0.00( 0.14%)d 0.73( 42.07%) 175. (0.00000) RY*( 6) O 14 s( 1.38%)p 1.11( 1.53%)d70.30( 97.09%) 176. (0.00001) RY*( 7) O 14 s( 48.11%)p 0.99( 47.75%)d 0.09( 4.14%) 177. (0.00000) RY*( 8) O 14 s( 0.74%)p 0.06( 0.05%)d99.99( 99.21%) 178. (0.00000) RY*( 9) O 14 s( 5.54%)p 1.19( 6.58%)d15.85( 87.88%) 179. (0.00000) RY*(10) O 14 s( 2.54%)p 1.27( 3.21%)d37.11( 94.25%) 180. (0.00159) RY*( 1) H 15 s(100.00%) -0.0119 0.9999 181. (0.00077) RY*( 1) H 16 s(100.00%) -0.0049 1.0000 182. (0.00067) RY*( 1) H 17 s(100.00%) -0.0043 1.0000 183. (0.00050) RY*( 1) H 18 s(100.00%) 0.0001 1.0000 184. (0.00038) RY*( 1) H 19 s(100.00%) -0.0020 1.0000 185. (0.00037) RY*( 1) H 20 s(100.00%) -0.0004 1.0000 186. (0.00804) BD*( 1) C 1 - C 2 ( 50.51%) 0.7107* C 1 s( 34.74%)p 1.88( 65.22%)d 0.00( 0.04%) -0.0000 0.5893 -0.0085 0.0002 -0.7767 -0.0089 0.1945 0.0364 0.0982 0.0001 -0.0047 -0.0049 0.0004 0.0158 -0.0123 ( 49.49%) -0.7035* C 2 s( 34.68%)p 1.88( 65.28%)d 0.00( 0.04%) -0.0001 0.5889 -0.0060 0.0008 0.7870 0.0209 -0.1475 0.0292 -0.1018 -0.0036 -0.0089 -0.0041 0.0011 0.0140 -0.0104 187. (0.00773) BD*( 1) C 1 - C 6 ( 50.88%) 0.7133* C 1 s( 34.81%)p 1.87( 65.14%)d 0.00( 0.05%) 0.0000 0.5899 -0.0098 0.0004 0.2540 0.0363 -0.7651 -0.0068 -0.0105 -0.0047 -0.0071 -0.0009 -0.0002 -0.0156 -0.0135 ( 49.12%) -0.7009* C 6 s( 35.73%)p 1.80( 64.23%)d 0.00( 0.04%) -0.0001 0.5977 -0.0110 -0.0001 -0.2274 0.0277 0.7676 0.0225 0.0081 -0.0042 -0.0120 -0.0006 0.0008 -0.0106 -0.0107 188. (0.00589) BD*( 1) C 1 - H 20 ( 37.83%) 0.6151* C 1 s( 30.40%)p 2.29( 69.55%)d 0.00( 0.05%) 0.0003 -0.5512 -0.0111 0.0015 -0.5591 0.0101 -0.6114 0.0107 0.0939 -0.0017 -0.0188 0.0035 0.0033 0.0014 0.0131 ( 62.17%) -0.7885* H 20 s(100.00%) -1.0000 -0.0004 189. (0.00687) BD*( 1) C 2 - C 3 ( 49.80%) 0.7057* C 2 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) 0.0001 -0.5957 0.0095 -0.0005 0.5428 0.0351 0.5836 -0.0088 -0.0899 -0.0044 -0.0161 0.0024 0.0028 0.0048 0.0107 ( 50.20%) -0.7085* C 3 s( 36.52%)p 1.74( 63.44%)d 0.00( 0.04%) -0.0000 -0.6041 0.0142 -0.0002 -0.5261 0.0115 -0.5904 -0.0348 0.0880 -0.0007 -0.0162 0.0035 0.0027 -0.0009 0.0119 190. (0.11021) BD*( 2) C 2 - C 3 ( 41.27%) 0.6424* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0001 0.0001 0.0001 -0.1334 0.0021 -0.0285 0.0004 -0.9904 0.0145 0.0025 0.0002 0.0187 -0.0005 -0.0010 ( 58.73%) -0.7663* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0004 0.0000 -0.0000 -0.1336 0.0003 -0.0281 0.0003 -0.9904 0.0010 -0.0019 -0.0205 -0.0095 -0.0026 0.0054 191. (0.00601) BD*( 1) C 2 - H 19 ( 37.30%) 0.6107* C 2 s( 29.79%)p 2.36( 70.16%)d 0.00( 0.05%) 0.0003 -0.5456 -0.0136 0.0006 0.2569 -0.0058 -0.7970 0.0158 -0.0116 0.0004 0.0113 0.0003 -0.0005 0.0153 0.0115 ( 62.70%) -0.7919* H 19 s(100.00%) -1.0000 -0.0020 192. (0.01129) BD*( 1) C 3 - C 4 ( 52.08%) 0.7217* C 3 s( 33.82%)p 1.96( 66.13%)d 0.00( 0.05%) 0.0000 0.5815 -0.0038 0.0024 0.2121 -0.0149 -0.7848 -0.0112 -0.0066 0.0021 -0.0108 -0.0011 0.0005 -0.0137 -0.0138 ( 47.92%) -0.6922* C 4 s( 32.48%)p 2.08( 67.49%)d 0.00( 0.03%) -0.0003 0.5699 0.0024 -0.0002 -0.2111 -0.0132 0.7938 -0.0044 0.0059 0.0017 -0.0057 -0.0004 -0.0000 -0.0143 -0.0106 193. (0.00571) BD*( 1) C 3 - H 18 ( 38.11%) 0.6173* C 3 s( 29.60%)p 2.38( 70.34%)d 0.00( 0.06%) -0.0003 0.5439 0.0112 -0.0027 -0.8118 0.0158 0.1823 0.0084 0.1041 -0.0024 -0.0079 -0.0055 0.0009 0.0177 -0.0132 ( 61.89%) -0.7867* H 18 s(100.00%) 1.0000 -0.0001 194. (0.01553) BD*( 1) C 4 - C 5 ( 49.35%) 0.7025* C 4 s( 32.78%)p 2.05( 67.18%)d 0.00( 0.04%) 0.0002 -0.5725 -0.0010 -0.0011 -0.7873 0.0100 0.2010 0.0106 0.1070 -0.0015 0.0074 0.0043 -0.0008 -0.0151 0.0105 ( 50.65%) -0.7117* C 5 s( 37.52%)p 1.66( 62.44%)d 0.00( 0.04%) 0.0002 -0.6125 -0.0004 -0.0017 0.7798 -0.0071 -0.0793 0.0103 -0.0992 0.0005 0.0024 0.0044 -0.0000 -0.0154 0.0109 195. (0.00860) BD*( 1) C 4 - C 11 ( 47.29%) 0.6877* C 4 s( 34.69%)p 1.88( 65.28%)d 0.00( 0.03%) -0.0001 -0.5890 0.0030 0.0008 0.5618 -0.0068 0.5729 0.0056 -0.0940 0.0009 -0.0143 0.0027 0.0026 -0.0005 0.0087 ( 52.71%) -0.7260* C 11 s( 36.00%)p 1.78( 63.94%)d 0.00( 0.05%) -0.0000 -0.5999 0.0133 -0.0021 -0.5708 -0.0182 -0.5498 -0.0045 0.1047 0.0034 -0.0149 0.0047 0.0032 0.0018 0.0169 196. (0.00921) BD*( 1) C 5 - C 6 ( 49.31%) 0.7022* C 5 s( 37.57%)p 1.66( 62.39%)d 0.00( 0.04%) 0.0003 -0.6130 0.0049 -0.0005 -0.5310 -0.0155 -0.5794 0.0087 0.0768 0.0021 -0.0155 0.0029 0.0022 -0.0002 0.0104 ( 50.69%) -0.7120* C 6 s( 33.87%)p 1.95( 66.09%)d 0.00( 0.05%) -0.0000 -0.5819 0.0073 -0.0023 0.5283 -0.0087 0.6103 0.0198 -0.0941 0.0009 -0.0177 0.0032 0.0029 0.0010 0.0116 197. (0.13044) BD*( 2) C 5 - C 6 ( 53.21%) 0.7294* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0038 0.0001 0.0001 0.1253 0.0007 0.0206 0.0004 0.9917 -0.0000 0.0021 0.0131 0.0126 0.0012 -0.0037 ( 46.79%) -0.6841* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0000 -0.0047 -0.0000 0.0001 0.1334 -0.0004 0.0327 -0.0002 0.9903 -0.0039 -0.0014 -0.0194 -0.0055 -0.0027 0.0046 198. (0.04915) BD*( 1) C 5 - N 8 ( 62.53%) 0.7908* C 5 s( 24.82%)p 3.02( 75.04%)d 0.01( 0.14%) -0.0002 0.4981 -0.0092 -0.0035 0.3062 -0.0013 -0.8100 -0.0055 -0.0200 0.0001 -0.0226 -0.0013 0.0015 -0.0238 -0.0188 ( 37.47%) -0.6121* N 8 s( 36.73%)p 1.72( 63.23%)d 0.00( 0.03%) 0.0001 0.6046 0.0426 -0.0038 -0.3160 0.0113 0.7286 -0.0287 0.0257 -0.0008 -0.0132 -0.0004 0.0009 -0.0116 -0.0048 199. (0.00744) BD*( 1) C 6 - H 7 ( 35.90%) 0.5992* C 6 s( 30.37%)p 2.29( 69.58%)d 0.00( 0.05%) 0.0003 -0.5509 -0.0145 0.0015 -0.8062 0.0143 0.1887 -0.0093 0.0998 -0.0021 0.0094 0.0045 -0.0012 -0.0150 0.0108 ( 64.10%) -0.8006* H 7 s(100.00%) -1.0000 -0.0038 200. (0.02950) BD*( 1) N 8 - O 9 ( 51.47%) 0.7174* N 8 s( 31.49%)p 2.17( 68.41%)d 0.00( 0.10%) -0.0000 0.5604 -0.0279 0.0039 -0.4764 -0.0146 -0.6729 -0.0507 0.0393 -0.0038 0.0285 -0.0011 -0.0016 -0.0077 -0.0131 ( 48.53%) -0.6966* O 9 s( 24.85%)p 3.02( 75.01%)d 0.01( 0.14%) 0.0000 0.4970 -0.0395 0.0014 0.5350 -0.0178 0.6773 -0.0137 0.0679 -0.0011 0.0322 0.0022 0.0034 -0.0090 -0.0163 201. (0.32284) BD*( 2) N 8 - O 9 ( 60.30%) 0.7765* N 8 s( 0.05%)p99.99( 99.69%)d 5.77( 0.27%) -0.0000 -0.0214 0.0021 -0.0009 0.0505 0.0032 0.0044 0.0041 0.9968 -0.0240 -0.0012 -0.0347 -0.0381 -0.0009 -0.0008 ( 39.70%) -0.6301* O 9 s( 0.07%)p99.99( 99.70%)d 3.57( 0.24%) 0.0000 -0.0257 0.0029 -0.0004 -0.0190 -0.0005 -0.0659 0.0011 0.9960 -0.0153 -0.0021 0.0266 0.0407 0.0023 0.0029 202. (0.02796) BD*( 1) N 8 - O 10 ( 51.28%) 0.7161* N 8 s( 31.61%)p 2.16( 68.29%)d 0.00( 0.10%) -0.0000 0.5615 -0.0275 0.0043 0.8167 0.0465 -0.1105 -0.0256 -0.0290 0.0001 -0.0056 -0.0031 -0.0006 0.0289 -0.0128 ( 48.72%) -0.6980* O 10 s( 24.96%)p 3.00( 74.90%)d 0.01( 0.14%) 0.0000 0.4982 -0.0374 0.0016 -0.8616 0.0208 0.0772 0.0047 -0.0147 0.0000 -0.0070 0.0006 -0.0005 0.0331 -0.0168 203. (0.00682) BD*( 1) C 11 - C 12 ( 49.75%) 0.7053* C 11 s( 33.50%)p 1.98( 66.43%)d 0.00( 0.07%) 0.0001 -0.5787 0.0096 0.0016 0.7819 0.0180 -0.2013 0.0194 -0.1081 -0.0108 0.0107 0.0061 -0.0009 -0.0147 0.0174 ( 50.25%) -0.7089* C 12 s( 35.03%)p 1.85( 64.90%)d 0.00( 0.07%) -0.0000 -0.5917 0.0103 0.0001 -0.7841 -0.0110 0.1321 0.0146 0.1271 -0.0151 0.0087 0.0071 -0.0021 -0.0235 0.0050 204. (0.00895) BD*( 1) C 11 - H 17 ( 35.95%) 0.5996* C 11 s( 30.43%)p 2.28( 69.51%)d 0.00( 0.05%) -0.0002 0.5516 0.0087 -0.0022 0.2002 -0.0047 -0.8093 0.0062 0.0025 -0.0007 -0.0068 -0.0017 -0.0011 -0.0152 -0.0164 ( 64.05%) -0.8003* H 17 s(100.00%) 1.0000 0.0043 205. (0.02249) BD*( 1) C 12 - C 13 ( 48.81%) 0.6986* C 12 s( 34.77%)p 1.87( 65.17%)d 0.00( 0.05%) -0.0000 -0.5895 0.0136 -0.0007 0.5338 0.0256 -0.0509 -0.0017 0.6029 0.0120 0.0033 -0.0156 0.0001 -0.0119 -0.0122 ( 51.19%) -0.7155* C 13 s( 36.67%)p 1.73( 63.28%)d 0.00( 0.05%) -0.0004 -0.6056 0.0024 0.0012 -0.5226 -0.0043 0.0517 0.0001 -0.5974 -0.0091 0.0005 -0.0212 0.0023 -0.0061 -0.0059 206. (0.00524) BD*( 1) C 12 - H 16 ( 37.98%) 0.6163* C 12 s( 30.12%)p 2.32( 69.82%)d 0.00( 0.07%) 0.0003 -0.5487 -0.0075 0.0023 0.2719 -0.0011 -0.0893 0.0010 -0.7850 0.0015 0.0033 0.0108 -0.0038 -0.0072 -0.0214 ( 62.02%) -0.7875* H 16 s(100.00%) -1.0000 -0.0049 207. (0.00297) BD*( 1) C 13 - O 14 ( 64.80%) 0.8050* C 13 s( 31.07%)p 2.22( 68.82%)d 0.00( 0.11%) 0.0001 -0.5546 0.0556 0.0040 0.7986 0.0742 -0.1488 -0.0135 -0.1501 0.0025 0.0096 0.0123 -0.0017 -0.0235 0.0186 ( 35.20%) -0.5933* O 14 s( 39.51%)p 1.52( 60.12%)d 0.01( 0.37%) -0.0000 -0.6283 0.0195 -0.0000 -0.7478 0.0104 0.1505 -0.0024 0.1387 -0.0044 0.0190 0.0170 -0.0031 -0.0467 0.0289 208. (0.00206) BD*( 2) C 13 - O 14 ( 51.62%) 0.7185* C 13 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) -0.0000 0.0018 0.0021 0.0005 0.1715 -0.0088 0.9815 -0.0435 -0.0669 0.0023 -0.0222 0.0038 0.0130 -0.0096 -0.0017 ( 48.38%) -0.6955* O 14 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0020 -0.0004 -0.0002 0.1836 -0.0023 0.9791 -0.0115 -0.0639 0.0009 0.0542 -0.0053 -0.0074 0.0210 0.0006 209. (0.02966) BD*( 1) C 13 - H 15 ( 40.19%) 0.6339* C 13 s( 32.34%)p 2.09( 67.59%)d 0.00( 0.07%) -0.0003 0.5677 0.0335 0.0025 0.2290 -0.0241 -0.0946 0.0041 -0.7835 0.0109 -0.0011 -0.0166 0.0052 -0.0004 0.0199 ( 59.81%) -0.7734* H 15 s(100.00%) 0.9999 0.0119 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 82.9 167.7 83.2 163.6 4.0 97.4 351.7 4.0 2. BD ( 1) C 1 - C 6 90.6 287.3 91.1 290.6 3.3 89.7 104.2 3.1 4. BD ( 1) C 2 - C 3 83.6 228.0 83.4 224.8 3.2 96.1 50.5 2.5 5. BD ( 2) C 2 - C 3 83.6 228.0 7.8 12.1 90.0 7.8 11.8 90.0 7. BD ( 1) C 3 - C 4 90.5 284.9 90.3 283.9 1.0 -- -- -- 9. BD ( 1) C 4 - C 5 97.2 349.5 97.5 344.8 4.7 82.8 174.9 5.3 10. BD ( 1) C 4 - C 11 82.8 224.0 83.4 226.2 2.2 -- -- -- 11. BD ( 1) C 5 - C 6 96.1 48.5 95.7 46.2 2.2 83.5 230.5 2.1 12. BD ( 2) C 5 - C 6 96.1 48.5 172.7 189.5 89.6 172.1 193.7 89.6 13. BD ( 1) C 5 - N 8 91.7 292.7 91.3 290.5 2.2 -- -- -- 14. BD ( 1) C 6 - H 7 96.9 346.1 96.9 347.2 1.1 -- -- -- 15. BD ( 1) N 8 - O 9 91.0 231.8 87.7 235.8 5.2 85.5 52.1 3.6 16. BD ( 2) N 8 - O 9 91.0 231.8 176.8 189.1 86.7 176.1 73.2 87.3 17. BD ( 1) N 8 - O 10 91.1 355.0 91.9 351.0 4.0 91.0 174.4 2.1 18. BD ( 1) C 11 - C 12 81.7 167.7 -- -- -- 97.9 349.5 1.9 19. BD ( 1) C 11 - H 17 90.1 285.3 89.9 283.7 1.7 -- -- -- 20. BD ( 1) C 12 - C 13 137.0 174.5 -- -- -- 41.1 354.4 1.9 21. BD ( 1) C 12 - H 16 21.7 163.4 20.0 162.0 1.8 -- -- -- 23. BD ( 2) C 13 - O 14 79.9 169.0 93.9 80.2 89.6 93.7 79.4 89.7 24. BD ( 1) C 13 - H 15 159.0 339.6 163.8 336.2 5.0 -- -- -- 38. LP*( 1) C 1 -- -- 7.8 13.0 -- -- -- -- 39. LP ( 1) C 4 -- -- 8.2 11.4 -- -- -- -- 40. LP ( 1) O 9 -- -- 91.4 244.4 -- -- -- -- 41. LP ( 2) O 9 -- -- 88.5 145.0 -- -- -- -- 43. LP ( 2) O 10 -- -- 88.4 83.9 -- -- -- -- 44. LP ( 3) O 10 -- -- 1.7 248.6 -- -- -- -- 45. LP*( 1) C 11 -- -- 171.3 195.0 -- -- -- -- 46. LP*( 1) C 12 -- -- 93.3 80.7 -- -- -- -- 47. LP ( 1) O 14 -- -- 77.9 168.7 -- -- -- -- 48. LP ( 2) O 14 -- -- 168.3 187.5 -- -- -- -- 190. BD*( 2) C 2 - C 3 83.6 228.0 7.8 12.1 90.0 7.8 11.8 90.0 197. BD*( 2) C 5 - C 6 96.1 48.5 172.7 189.5 89.6 172.1 193.7 89.6 201. BD*( 2) N 8 - O 9 91.0 231.8 176.8 189.1 86.7 176.1 73.2 87.3 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 / 69. RY*( 1) C 3 0.41 1.97 0.036 1. BD ( 1) C 1 - C 2 / 70. RY*( 2) C 3 0.71 1.53 0.042 1. BD ( 1) C 1 - C 2 /100. RY*( 2) C 6 1.11 1.59 0.053 1. BD ( 1) C 1 - C 2 /187. BD*( 1) C 1 - C 6 1.12 1.27 0.048 1. BD ( 1) C 1 - C 2 /188. BD*( 1) C 1 - H 20 0.56 1.17 0.032 1. BD ( 1) C 1 - C 2 /189. BD*( 1) C 2 - C 3 1.25 1.29 0.051 1. BD ( 1) C 1 - C 2 /191. BD*( 1) C 2 - H 19 0.52 1.17 0.031 1. BD ( 1) C 1 - C 2 /193. BD*( 1) C 3 - H 18 1.23 1.17 0.048 1. BD ( 1) C 1 - C 2 /199. BD*( 1) C 6 - H 7 1.15 1.18 0.047 2. BD ( 1) C 1 - C 6 / 59. RY*( 1) C 2 0.34 1.97 0.033 2. BD ( 1) C 1 - C 6 / 60. RY*( 2) C 2 0.67 1.40 0.039 2. BD ( 1) C 1 - C 6 / 89. RY*( 1) C 5 0.52 1.85 0.039 2. BD ( 1) C 1 - C 6 / 90. RY*( 2) C 5 0.73 1.91 0.047 2. BD ( 1) C 1 - C 6 /186. BD*( 1) C 1 - C 2 1.12 1.26 0.048 2. BD ( 1) C 1 - C 6 /188. BD*( 1) C 1 - H 20 0.55 1.18 0.032 2. BD ( 1) C 1 - C 6 /191. BD*( 1) C 2 - H 19 1.13 1.17 0.046 2. BD ( 1) C 1 - C 6 /196. BD*( 1) C 5 - C 6 1.40 1.27 0.053 2. BD ( 1) C 1 - C 6 /198. BD*( 1) C 5 - N 8 1.83 1.00 0.055 2. BD ( 1) C 1 - C 6 /199. BD*( 1) C 6 - H 7 0.70 1.19 0.036 3. BD ( 1) C 1 - H 20 / 59. RY*( 1) C 2 0.54 1.80 0.039 3. BD ( 1) C 1 - H 20 / 99. RY*( 1) C 6 0.36 1.67 0.031 3. BD ( 1) C 1 - H 20 /100. RY*( 2) C 6 0.26 1.42 0.024 3. BD ( 1) C 1 - H 20 /186. BD*( 1) C 1 - C 2 0.38 1.09 0.026 3. BD ( 1) C 1 - H 20 /187. BD*( 1) C 1 - C 6 0.48 1.11 0.029 3. BD ( 1) C 1 - H 20 /189. BD*( 1) C 2 - C 3 1.66 1.12 0.055 3. BD ( 1) C 1 - H 20 /196. BD*( 1) C 5 - C 6 1.94 1.09 0.058 4. BD ( 1) C 2 - C 3 / 49. RY*( 1) C 1 0.35 1.99 0.034 4. BD ( 1) C 2 - C 3 / 50. RY*( 2) C 1 0.67 1.41 0.039 4. BD ( 1) C 2 - C 3 / 80. RY*( 2) C 4 1.07 2.04 0.059 4. BD ( 1) C 2 - C 3 /186. BD*( 1) C 1 - C 2 1.23 1.27 0.050 4. BD ( 1) C 2 - C 3 /188. BD*( 1) C 1 - H 20 1.11 1.19 0.046 4. BD ( 1) C 2 - C 3 /191. BD*( 1) C 2 - H 19 0.61 1.18 0.034 4. BD ( 1) C 2 - C 3 /192. BD*( 1) C 3 - C 4 1.25 1.23 0.050 4. BD ( 1) C 2 - C 3 /193. BD*( 1) C 3 - H 18 0.74 1.18 0.037 4. BD ( 1) C 2 - C 3 /195. BD*( 1) C 4 - C 11 1.15 1.27 0.048 5. BD ( 2) C 2 - C 3 / 38. LP*( 1) C 1 31.93 0.16 0.101 5. BD ( 2) C 2 - C 3 / 53. RY*( 5) C 1 0.78 0.97 0.039 5. BD ( 2) C 2 - C 3 / 62. RY*( 4) C 2 0.27 1.90 0.032 5. BD ( 2) C 2 - C 3 / 83. RY*( 5) C 4 0.30 1.65 0.031 5. BD ( 2) C 2 - C 3 /190. BD*( 2) C 2 - C 3 0.33 0.29 0.013 6. BD ( 1) C 2 - H 19 / 49. RY*( 1) C 1 0.54 1.81 0.040 6. BD ( 1) C 2 - H 19 / 69. RY*( 1) C 3 0.56 1.81 0.040 6. BD ( 1) C 2 - H 19 /186. BD*( 1) C 1 - C 2 0.33 1.09 0.024 6. BD ( 1) C 2 - H 19 /187. BD*( 1) C 1 - C 6 1.68 1.11 0.055 6. BD ( 1) C 2 - H 19 /189. BD*( 1) C 2 - C 3 0.52 1.13 0.031 6. BD ( 1) C 2 - H 19 /192. BD*( 1) C 3 - C 4 2.22 1.05 0.061 7. BD ( 1) C 3 - C 4 / 59. RY*( 1) C 2 0.36 1.95 0.034 7. BD ( 1) C 3 - C 4 / 60. RY*( 2) C 2 0.78 1.38 0.042 7. BD ( 1) C 3 - C 4 / 89. RY*( 1) C 5 0.48 1.83 0.038 7. BD ( 1) C 3 - C 4 /140. RY*( 1) C 11 0.67 1.78 0.044 7. BD ( 1) C 3 - C 4 /189. BD*( 1) C 2 - C 3 1.26 1.28 0.051 7. BD ( 1) C 3 - C 4 /191. BD*( 1) C 2 - H 19 1.05 1.15 0.044 7. BD ( 1) C 3 - C 4 /193. BD*( 1) C 3 - H 18 0.42 1.15 0.028 7. BD ( 1) C 3 - C 4 /194. BD*( 1) C 4 - C 5 1.33 1.19 0.050 7. BD ( 1) C 3 - C 4 /195. BD*( 1) C 4 - C 11 1.51 1.23 0.055 7. BD ( 1) C 3 - C 4 /198. BD*( 1) C 5 - N 8 2.41 0.98 0.062 7. BD ( 1) C 3 - C 4 /204. BD*( 1) C 11 - H 17 0.85 1.18 0.040 8. BD ( 1) C 3 - H 18 / 46. LP*( 1) C 12 0.72 0.48 0.025 8. BD ( 1) C 3 - H 18 / 59. RY*( 1) C 2 0.61 1.79 0.042 8. BD ( 1) C 3 - H 18 / 80. RY*( 2) C 4 0.50 1.86 0.039 8. BD ( 1) C 3 - H 18 /186. BD*( 1) C 1 - C 2 1.89 1.09 0.057 8. BD ( 1) C 3 - H 18 /189. BD*( 1) C 2 - C 3 0.53 1.12 0.031 8. BD ( 1) C 3 - H 18 /192. BD*( 1) C 3 - C 4 0.33 1.05 0.023 8. BD ( 1) C 3 - H 18 /194. BD*( 1) C 4 - C 5 1.97 1.04 0.057 9. BD ( 1) C 4 - C 5 / 70. RY*( 2) C 3 0.33 1.53 0.029 9. BD ( 1) C 4 - C 5 / 99. RY*( 1) C 6 0.50 1.84 0.038 9. BD ( 1) C 4 - C 5 /110. RY*( 1) N 8 0.47 1.86 0.037 9. BD ( 1) C 4 - C 5 /140. RY*( 1) C 11 0.50 1.80 0.038 9. BD ( 1) C 4 - C 5 /192. BD*( 1) C 3 - C 4 1.04 1.22 0.045 9. BD ( 1) C 4 - C 5 /193. BD*( 1) C 3 - H 18 0.88 1.17 0.041 9. BD ( 1) C 4 - C 5 /195. BD*( 1) C 4 - C 11 1.74 1.25 0.059 9. BD ( 1) C 4 - C 5 /196. BD*( 1) C 5 - C 6 1.77 1.26 0.060 9. BD ( 1) C 4 - C 5 /199. BD*( 1) C 6 - H 7 0.83 1.18 0.040 9. BD ( 1) C 4 - C 5 /202. BD*( 1) N 8 - O 10 0.96 1.13 0.042 9. BD ( 1) C 4 - C 5 /203. BD*( 1) C 11 - C 12 0.89 1.19 0.041 10. BD ( 1) C 4 - C 11 / 46. LP*( 1) C 12 0.80 0.65 0.030 10. BD ( 1) C 4 - C 11 / 69. RY*( 1) C 3 0.51 1.97 0.040 10. BD ( 1) C 4 - C 11 / 90. RY*( 2) C 5 0.70 1.90 0.046 10. BD ( 1) C 4 - C 11 /151. RY*( 2) C 12 0.39 1.55 0.031 10. BD ( 1) C 4 - C 11 /189. BD*( 1) C 2 - C 3 0.96 1.29 0.045 10. BD ( 1) C 4 - C 11 /192. BD*( 1) C 3 - C 4 1.43 1.22 0.053 10. BD ( 1) C 4 - C 11 /194. BD*( 1) C 4 - C 5 1.50 1.21 0.054 10. BD ( 1) C 4 - C 11 /196. BD*( 1) C 5 - C 6 0.91 1.26 0.043 10. BD ( 1) C 4 - C 11 /203. BD*( 1) C 11 - C 12 0.57 1.19 0.033 10. BD ( 1) C 4 - C 11 /204. BD*( 1) C 11 - H 17 0.79 1.19 0.039 11. BD ( 1) C 5 - C 6 / 49. RY*( 1) C 1 0.35 1.99 0.034 11. BD ( 1) C 5 - C 6 / 50. RY*( 2) C 1 0.74 1.41 0.041 11. BD ( 1) C 5 - C 6 / 79. RY*( 1) C 4 0.80 1.91 0.050 11. BD ( 1) C 5 - C 6 /110. RY*( 1) N 8 0.56 1.88 0.041 11. BD ( 1) C 5 - C 6 /187. BD*( 1) C 1 - C 6 1.22 1.29 0.050 11. BD ( 1) C 5 - C 6 /188. BD*( 1) C 1 - H 20 1.04 1.19 0.045 11. BD ( 1) C 5 - C 6 /194. BD*( 1) C 4 - C 5 1.97 1.23 0.062 11. BD ( 1) C 5 - C 6 /195. BD*( 1) C 4 - C 11 1.46 1.27 0.054 11. BD ( 1) C 5 - C 6 /199. BD*( 1) C 6 - H 7 0.62 1.20 0.035 11. BD ( 1) C 5 - C 6 /200. BD*( 1) N 8 - O 9 1.27 1.14 0.048 12. BD ( 2) C 5 - C 6 / 38. LP*( 1) C 1 26.62 0.17 0.096 12. BD ( 2) C 5 - C 6 / 53. RY*( 5) C 1 0.58 0.98 0.033 12. BD ( 2) C 5 - C 6 / 81. RY*( 3) C 4 0.42 1.67 0.037 12. BD ( 2) C 5 - C 6 /115. RY*( 6) N 8 0.37 1.91 0.037 12. BD ( 2) C 5 - C 6 /201. BD*( 2) N 8 - O 9 12.19 0.15 0.058 13. BD ( 1) C 5 - N 8 / 79. RY*( 1) C 4 0.31 2.00 0.031 13. BD ( 1) C 5 - N 8 / 80. RY*( 2) C 4 0.38 2.14 0.036 13. BD ( 1) C 5 - N 8 / 99. RY*( 1) C 6 0.49 1.95 0.039 13. BD ( 1) C 5 - N 8 /120. RY*( 1) O 9 0.78 1.94 0.049 13. BD ( 1) C 5 - N 8 /130. RY*( 1) O 10 0.87 1.96 0.052 13. BD ( 1) C 5 - N 8 /187. BD*( 1) C 1 - C 6 0.91 1.38 0.045 13. BD ( 1) C 5 - N 8 /192. BD*( 1) C 3 - C 4 0.64 1.32 0.037 13. BD ( 1) C 5 - N 8 /194. BD*( 1) C 4 - C 5 0.32 1.32 0.026 13. BD ( 1) C 5 - N 8 /196. BD*( 1) C 5 - C 6 0.32 1.37 0.026 14. BD ( 1) C 6 - H 7 / 49. RY*( 1) C 1 0.54 1.80 0.040 14. BD ( 1) C 6 - H 7 / 90. RY*( 2) C 5 0.76 1.73 0.046 14. BD ( 1) C 6 - H 7 /186. BD*( 1) C 1 - C 2 1.78 1.09 0.056 14. BD ( 1) C 6 - H 7 /187. BD*( 1) C 1 - C 6 0.52 1.11 0.030 14. BD ( 1) C 6 - H 7 /194. BD*( 1) C 4 - C 5 2.58 1.04 0.065 14. BD ( 1) C 6 - H 7 /196. BD*( 1) C 5 - C 6 0.51 1.09 0.030 14. BD ( 1) C 6 - H 7 /198. BD*( 1) C 5 - N 8 0.52 0.82 0.027 15. BD ( 1) N 8 - O 9 / 89. RY*( 1) C 5 0.89 2.21 0.056 15. BD ( 1) N 8 - O 9 /110. RY*( 1) N 8 0.35 2.22 0.035 15. BD ( 1) N 8 - O 9 /196. BD*( 1) C 5 - C 6 0.36 1.63 0.031 15. BD ( 1) N 8 - O 9 /198. BD*( 1) C 5 - N 8 0.31 1.36 0.027 16. BD ( 2) N 8 - O 9 /131. RY*( 2) O 10 0.78 1.45 0.043 16. BD ( 2) N 8 - O 9 /197. BD*( 2) C 5 - C 6 2.56 0.46 0.046 16. BD ( 2) N 8 - O 9 /201. BD*( 2) N 8 - O 9 3.68 0.32 0.052 17. BD ( 1) N 8 - O 10 / 89. RY*( 1) C 5 0.83 2.21 0.054 17. BD ( 1) N 8 - O 10 /110. RY*( 1) N 8 0.36 2.23 0.036 17. BD ( 1) N 8 - O 10 /194. BD*( 1) C 4 - C 5 0.48 1.58 0.035 17. BD ( 1) N 8 - O 10 /198. BD*( 1) C 5 - N 8 0.32 1.36 0.027 18. BD ( 1) C 11 - C 12 / 79. RY*( 1) C 4 1.32 1.86 0.063 18. BD ( 1) C 11 - C 12 /160. RY*( 1) C 13 0.28 1.44 0.026 18. BD ( 1) C 11 - C 12 /162. RY*( 3) C 13 0.66 1.72 0.043 18. BD ( 1) C 11 - C 12 /194. BD*( 1) C 4 - C 5 1.97 1.17 0.061 18. BD ( 1) C 11 - C 12 /195. BD*( 1) C 4 - C 11 1.06 1.21 0.045 18. BD ( 1) C 11 - C 12 /204. BD*( 1) C 11 - H 17 0.36 1.16 0.026 18. BD ( 1) C 11 - C 12 /205. BD*( 1) C 12 - C 13 0.33 1.17 0.025 18. BD ( 1) C 11 - C 12 /207. BD*( 1) C 13 - O 14 1.08 1.24 0.046 19. BD ( 1) C 11 - H 17 / 46. LP*( 1) C 12 5.09 0.47 0.064 19. BD ( 1) C 11 - H 17 / 79. RY*( 1) C 4 0.29 1.71 0.028 19. BD ( 1) C 11 - H 17 / 80. RY*( 2) C 4 0.57 1.84 0.042 19. BD ( 1) C 11 - H 17 /151. RY*( 2) C 12 0.35 1.36 0.028 19. BD ( 1) C 11 - H 17 /192. BD*( 1) C 3 - C 4 2.31 1.03 0.062 19. BD ( 1) C 11 - H 17 /195. BD*( 1) C 4 - C 11 0.36 1.06 0.025 20. BD ( 1) C 12 - C 13 / 45. LP*( 1) C 11 1.43 0.63 0.042 20. BD ( 1) C 12 - C 13 /141. RY*( 2) C 11 0.68 1.45 0.040 20. BD ( 1) C 12 - C 13 /170. RY*( 1) O 14 0.61 1.83 0.042 20. BD ( 1) C 12 - C 13 /195. BD*( 1) C 4 - C 11 0.29 1.24 0.024 20. BD ( 1) C 12 - C 13 /203. BD*( 1) C 11 - C 12 0.46 1.18 0.029 21. BD ( 1) C 12 - H 16 / 45. LP*( 1) C 11 3.66 0.47 0.057 21. BD ( 1) C 12 - H 16 /141. RY*( 2) C 11 0.44 1.29 0.030 21. BD ( 1) C 12 - H 16 /160. RY*( 1) C 13 0.39 1.30 0.029 21. BD ( 1) C 12 - H 16 /195. BD*( 1) C 4 - C 11 0.29 1.08 0.022 21. BD ( 1) C 12 - H 16 /207. BD*( 1) C 13 - O 14 0.39 1.10 0.026 21. BD ( 1) C 12 - H 16 /209. BD*( 1) C 13 - H 15 1.56 0.95 0.049 22. BD ( 1) C 13 - O 14 /150. RY*( 1) C 12 0.41 1.97 0.036 22. BD ( 1) C 13 - O 14 /153. RY*( 4) C 12 0.28 1.84 0.029 22. BD ( 1) C 13 - O 14 /160. RY*( 1) C 13 0.59 1.79 0.041 22. BD ( 1) C 13 - O 14 /203. BD*( 1) C 11 - C 12 0.61 1.51 0.038 22. BD ( 1) C 13 - O 14 /205. BD*( 1) C 12 - C 13 0.38 1.52 0.031 23. BD ( 2) C 13 - O 14 / 46. LP*( 1) C 12 14.72 0.29 0.084 23. BD ( 2) C 13 - O 14 /208. BD*( 2) C 13 - O 14 0.87 0.36 0.023 24. BD ( 1) C 13 - H 15 /150. RY*( 1) C 12 0.83 1.48 0.044 24. BD ( 1) C 13 - H 15 /170. RY*( 1) O 14 0.67 1.68 0.042 24. BD ( 1) C 13 - H 15 /206. BD*( 1) C 12 - H 16 1.37 1.00 0.047 25. CR ( 1) C 1 / 60. RY*( 2) C 2 0.71 10.76 0.110 25. CR ( 1) C 1 / 99. RY*( 1) C 6 0.56 11.20 0.100 25. CR ( 1) C 1 /100. RY*( 2) C 6 0.30 10.95 0.072 25. CR ( 1) C 1 /102. RY*( 4) C 6 0.26 11.22 0.068 25. CR ( 1) C 1 /189. BD*( 1) C 2 - C 3 0.34 10.66 0.076 25. CR ( 1) C 1 /191. BD*( 1) C 2 - H 19 0.32 10.53 0.073 25. CR ( 1) C 1 /196. BD*( 1) C 5 - C 6 0.41 10.63 0.084 25. CR ( 1) C 1 /199. BD*( 1) C 6 - H 7 0.33 10.54 0.074 26. CR ( 1) C 2 / 50. RY*( 2) C 1 0.74 10.76 0.112 26. CR ( 1) C 2 / 70. RY*( 2) C 3 0.78 10.90 0.116 26. CR ( 1) C 2 / 73. RY*( 5) C 3 0.32 11.17 0.076 26. CR ( 1) C 2 /187. BD*( 1) C 1 - C 6 0.32 10.64 0.074 26. CR ( 1) C 2 /188. BD*( 1) C 1 - H 20 0.32 10.54 0.073 26. CR ( 1) C 2 /189. BD*( 1) C 2 - C 3 0.25 10.66 0.066 26. CR ( 1) C 2 /192. BD*( 1) C 3 - C 4 0.45 10.58 0.088 26. CR ( 1) C 2 /193. BD*( 1) C 3 - H 18 0.34 10.53 0.076 27. CR ( 1) C 3 / 60. RY*( 2) C 2 0.94 10.76 0.127 27. CR ( 1) C 3 / 79. RY*( 1) C 4 0.98 11.26 0.133 27. CR ( 1) C 3 /186. BD*( 1) C 1 - C 2 0.39 10.62 0.081 27. CR ( 1) C 3 /191. BD*( 1) C 2 - H 19 0.32 10.53 0.074 27. CR ( 1) C 3 /194. BD*( 1) C 4 - C 5 0.39 10.57 0.081 27. CR ( 1) C 3 /195. BD*( 1) C 4 - C 11 0.38 10.61 0.080 28. CR ( 1) C 4 / 70. RY*( 2) C 3 0.61 10.91 0.103 28. CR ( 1) C 4 / 89. RY*( 1) C 5 0.54 11.23 0.098 28. CR ( 1) C 4 / 90. RY*( 2) C 5 0.33 11.28 0.078 28. CR ( 1) C 4 /142. RY*( 3) C 11 0.80 10.91 0.118 28. CR ( 1) C 4 /189. BD*( 1) C 2 - C 3 0.35 10.67 0.077 28. CR ( 1) C 4 /196. BD*( 1) C 5 - C 6 0.38 10.64 0.081 28. CR ( 1) C 4 /198. BD*( 1) C 5 - N 8 0.48 10.37 0.092 28. CR ( 1) C 4 /203. BD*( 1) C 11 - C 12 0.28 10.57 0.069 29. CR ( 1) C 5 / 80. RY*( 2) C 4 0.63 11.44 0.107 29. CR ( 1) C 5 /100. RY*( 2) C 6 0.84 11.00 0.121 29. CR ( 1) C 5 /111. RY*( 2) N 8 0.36 11.49 0.081 29. CR ( 1) C 5 /187. BD*( 1) C 1 - C 6 0.35 10.69 0.077 29. CR ( 1) C 5 /195. BD*( 1) C 4 - C 11 0.55 10.66 0.097 29. CR ( 1) C 5 /196. BD*( 1) C 5 - C 6 0.44 10.67 0.087 29. CR ( 1) C 5 /198. BD*( 1) C 5 - N 8 0.50 10.41 0.093 29. CR ( 1) C 5 /199. BD*( 1) C 6 - H 7 0.28 10.59 0.070 29. CR ( 1) C 5 /200. BD*( 1) N 8 - O 9 0.29 10.53 0.070 29. CR ( 1) C 5 /202. BD*( 1) N 8 - O 10 0.26 10.54 0.067 30. CR ( 1) C 6 / 50. RY*( 2) C 1 0.84 10.76 0.120 30. CR ( 1) C 6 / 89. RY*( 1) C 5 1.00 11.21 0.134 30. CR ( 1) C 6 /109. RY*( 1) H 7 0.30 10.67 0.071 30. CR ( 1) C 6 /186. BD*( 1) C 1 - C 2 0.34 10.62 0.077 30. CR ( 1) C 6 /188. BD*( 1) C 1 - H 20 0.30 10.53 0.071 30. CR ( 1) C 6 /194. BD*( 1) C 4 - C 5 0.61 10.57 0.102 30. CR ( 1) C 6 /198. BD*( 1) C 5 - N 8 0.31 10.36 0.073 31. CR ( 1) N 8 / 90. RY*( 2) C 5 0.55 15.62 0.117 32. CR ( 1) O 9 /110. RY*( 1) N 8 1.26 20.12 0.202 32. CR ( 1) O 9 /111. RY*( 2) N 8 0.47 20.34 0.124 32. CR ( 1) O 9 /198. BD*( 1) C 5 - N 8 0.52 19.26 0.130 32. CR ( 1) O 9 /202. BD*( 1) N 8 - O 10 0.39 19.39 0.111 33. CR ( 1) O 10 /110. RY*( 1) N 8 1.33 20.12 0.207 33. CR ( 1) O 10 /111. RY*( 2) N 8 0.46 20.34 0.123 33. CR ( 1) O 10 /198. BD*( 1) C 5 - N 8 0.54 19.25 0.132 33. CR ( 1) O 10 /200. BD*( 1) N 8 - O 9 0.38 19.38 0.111 34. CR ( 1) C 11 / 80. RY*( 2) C 4 0.69 11.40 0.112 34. CR ( 1) C 11 /150. RY*( 1) C 12 0.61 11.02 0.103 34. CR ( 1) C 11 /182. RY*( 1) H 17 0.38 10.75 0.081 34. CR ( 1) C 11 /192. BD*( 1) C 3 - C 4 0.42 10.59 0.084 34. CR ( 1) C 11 /194. BD*( 1) C 4 - C 5 0.54 10.58 0.096 34. CR ( 1) C 11 /205. BD*( 1) C 12 - C 13 0.25 10.57 0.066 35. CR ( 1) C 12 /140. RY*( 1) C 11 0.46 11.19 0.090 35. CR ( 1) C 12 /161. RY*( 2) C 13 0.36 11.96 0.083 35. CR ( 1) C 12 /163. RY*( 4) C 13 0.29 12.11 0.075 35. CR ( 1) C 12 /181. RY*( 1) H 16 0.27 10.69 0.067 35. CR ( 1) C 12 /195. BD*( 1) C 4 - C 11 0.37 10.64 0.080 36. CR ( 1) C 13 /152. RY*( 3) C 12 0.29 11.29 0.072 36. CR ( 1) C 13 /153. RY*( 4) C 12 0.53 10.96 0.096 36. CR ( 1) C 13 /203. BD*( 1) C 11 - C 12 0.30 10.63 0.072 37. CR ( 1) O 14 /160. RY*( 1) C 13 2.24 19.66 0.266 38. LP*( 1) C 1 / 53. RY*( 5) C 1 1.92 0.81 0.079 38. LP*( 1) C 1 / 62. RY*( 4) C 2 0.70 1.74 0.070 38. LP*( 1) C 1 /101. RY*( 3) C 6 0.49 0.77 0.039 38. LP*( 1) C 1 /103. RY*( 5) C 6 0.46 2.01 0.061 38. LP*( 1) C 1 /190. BD*( 2) C 2 - C 3 21.87 0.13 0.094 38. LP*( 1) C 1 /197. BD*( 2) C 5 - C 6 27.90 0.12 0.101 39. LP ( 1) C 4 / 45. LP*( 1) C 11 107.18 0.08 0.137 39. LP ( 1) C 4 / 71. RY*( 3) C 3 0.57 1.96 0.057 39. LP ( 1) C 4 / 72. RY*( 4) C 3 0.36 0.92 0.031 39. LP ( 1) C 4 / 91. RY*( 3) C 5 0.59 1.30 0.047 39. LP ( 1) C 4 /141. RY*( 2) C 11 0.29 0.90 0.027 39. LP ( 1) C 4 /145. RY*( 6) C 11 0.42 2.13 0.051 39. LP ( 1) C 4 /190. BD*( 2) C 2 - C 3 28.62 0.16 0.106 39. LP ( 1) C 4 /197. BD*( 2) C 5 - C 6 29.30 0.16 0.103 39. LP ( 1) C 4 /201. BD*( 2) N 8 - O 9 2.40 0.01 0.007 40. LP ( 1) O 9 /110. RY*( 1) N 8 2.30 1.94 0.084 40. LP ( 1) O 9 /111. RY*( 2) N 8 0.80 2.16 0.053 40. LP ( 1) O 9 /113. RY*( 4) N 8 0.41 3.04 0.045 40. LP ( 1) O 9 /114. RY*( 5) N 8 0.37 3.25 0.044 40. LP ( 1) O 9 /198. BD*( 1) C 5 - N 8 2.57 1.07 0.068 40. LP ( 1) O 9 /202. BD*( 1) N 8 - O 10 0.75 1.20 0.038 40. LP ( 1) O 9 /204. BD*( 1) C 11 - H 17 1.00 1.27 0.045 41. LP ( 2) O 9 /110. RY*( 1) N 8 0.54 1.44 0.036 41. LP ( 2) O 9 /111. RY*( 2) N 8 0.66 1.66 0.043 41. LP ( 2) O 9 /113. RY*( 4) N 8 0.91 2.55 0.062 41. LP ( 2) O 9 /196. BD*( 1) C 5 - C 6 0.33 0.85 0.021 41. LP ( 2) O 9 /198. BD*( 1) C 5 - N 8 5.20 0.58 0.069 41. LP ( 2) O 9 /202. BD*( 1) N 8 - O 10 9.85 0.71 0.107 41. LP ( 2) O 9 /203. BD*( 1) C 11 - C 12 0.33 0.78 0.021 41. LP ( 2) O 9 /204. BD*( 1) C 11 - H 17 1.52 0.78 0.044 42. LP ( 1) O 10 /110. RY*( 1) N 8 2.66 1.94 0.091 42. LP ( 1) O 10 /111. RY*( 2) N 8 0.75 2.16 0.051 42. LP ( 1) O 10 /113. RY*( 4) N 8 0.70 3.04 0.058 42. LP ( 1) O 10 /198. BD*( 1) C 5 - N 8 2.19 1.08 0.062 42. LP ( 1) O 10 /200. BD*( 1) N 8 - O 9 1.06 1.20 0.045 43. LP ( 2) O 10 /110. RY*( 1) N 8 0.44 1.44 0.032 43. LP ( 2) O 10 /111. RY*( 2) N 8 0.94 1.66 0.051 43. LP ( 2) O 10 /113. RY*( 4) N 8 0.44 2.54 0.043 43. LP ( 2) O 10 /114. RY*( 5) N 8 0.49 2.75 0.048 43. LP ( 2) O 10 /187. BD*( 1) C 1 - C 6 0.32 0.85 0.021 43. LP ( 2) O 10 /194. BD*( 1) C 4 - C 5 0.32 0.78 0.020 43. LP ( 2) O 10 /198. BD*( 1) C 5 - N 8 6.39 0.57 0.076 43. LP ( 2) O 10 /199. BD*( 1) C 6 - H 7 0.43 0.76 0.023 43. LP ( 2) O 10 /200. BD*( 1) N 8 - O 9 9.51 0.70 0.104 44. LP ( 3) O 10 /112. RY*( 3) N 8 1.80 2.25 0.096 44. LP ( 3) O 10 /115. RY*( 6) N 8 0.28 1.90 0.035 44. LP ( 3) O 10 /118. RY*( 9) N 8 0.47 1.24 0.037 44. LP ( 3) O 10 /131. RY*( 2) O 10 0.55 1.26 0.040 44. LP ( 3) O 10 /136. RY*( 7) O 10 0.36 2.32 0.043 44. LP ( 3) O 10 /201. BD*( 2) N 8 - O 9 88.87 0.13 0.139 45. LP*( 1) C 11 / 87. RY*( 9) C 4 0.30 1.85 0.071 45. LP*( 1) C 11 /141. RY*( 2) C 11 0.88 0.82 0.081 45. LP*( 1) C 11 /205. BD*( 1) C 12 - C 13 1.30 0.56 0.076 45. LP*( 1) C 11 /206. BD*( 1) C 12 - H 16 1.15 0.52 0.073 46. LP*( 1) C 12 /151. RY*( 2) C 12 0.62 0.89 0.091 46. LP*( 1) C 12 /195. BD*( 1) C 4 - C 11 0.75 0.60 0.080 46. LP*( 1) C 12 /204. BD*( 1) C 11 - H 17 0.64 0.54 0.070 46. LP*( 1) C 12 /208. BD*( 2) C 13 - O 14 7.88 0.07 0.091 47. LP ( 1) O 14 /160. RY*( 1) C 13 5.37 1.46 0.112 47. LP ( 1) O 14 /205. BD*( 1) C 12 - C 13 0.66 1.18 0.035 47. LP ( 1) O 14 /209. BD*( 1) C 13 - H 15 0.72 1.11 0.036 48. LP ( 2) O 14 /161. RY*( 2) C 13 1.02 2.12 0.060 48. LP ( 2) O 14 /163. RY*( 4) C 13 0.36 2.27 0.037 48. LP ( 2) O 14 /180. RY*( 1) H 15 0.33 0.86 0.022 48. LP ( 2) O 14 /203. BD*( 1) C 11 - C 12 0.25 0.74 0.018 48. LP ( 2) O 14 /205. BD*( 1) C 12 - C 13 8.76 0.75 0.104 48. LP ( 2) O 14 /209. BD*( 1) C 13 - H 15 9.91 0.67 0.104 190. BD*( 2) C 2 - C 3 / 61. RY*( 3) C 2 0.68 0.94 0.097 190. BD*( 2) C 2 - C 3 / 72. RY*( 4) C 3 0.98 0.75 0.103 197. BD*( 2) C 5 - C 6 / 95. RY*( 7) C 5 0.27 1.62 0.074 197. BD*( 2) C 5 - C 6 /101. RY*( 3) C 6 1.04 0.65 0.090 198. BD*( 1) C 5 - N 8 / 92. RY*( 4) C 5 0.33 0.74 0.088 198. BD*( 1) C 5 - N 8 / 96. RY*( 8) C 5 0.32 2.00 0.144 198. BD*( 1) C 5 - N 8 /117. RY*( 8) N 8 0.65 1.29 0.165 198. BD*( 1) C 5 - N 8 /187. BD*( 1) C 1 - C 6 0.51 0.28 0.063 198. BD*( 1) C 5 - N 8 /192. BD*( 1) C 3 - C 4 0.61 0.22 0.060 198. BD*( 1) C 5 - N 8 /194. BD*( 1) C 4 - C 5 0.41 0.21 0.046 198. BD*( 1) C 5 - N 8 /195. BD*( 1) C 4 - C 11 0.45 0.26 0.057 198. BD*( 1) C 5 - N 8 /199. BD*( 1) C 6 - H 7 0.54 0.19 0.053 198. BD*( 1) C 5 - N 8 /200. BD*( 1) N 8 - O 9 0.41 0.13 0.032 198. BD*( 1) C 5 - N 8 /202. BD*( 1) N 8 - O 10 0.37 0.13 0.032 200. BD*( 1) N 8 - O 9 /110. RY*( 1) N 8 0.33 0.74 0.102 200. BD*( 1) N 8 - O 9 /111. RY*( 2) N 8 0.29 0.96 0.113 200. BD*( 1) N 8 - O 9 /122. RY*( 3) O 9 0.63 1.36 0.212 200. BD*( 1) N 8 - O 9 /194. BD*( 1) C 4 - C 5 0.60 0.09 0.044 200. BD*( 1) N 8 - O 9 /196. BD*( 1) C 5 - C 6 0.26 0.14 0.039 201. BD*( 2) N 8 - O 9 /112. RY*( 3) N 8 1.88 2.12 0.139 201. BD*( 2) N 8 - O 9 /118. RY*( 9) N 8 0.56 1.11 0.056 201. BD*( 2) N 8 - O 9 /121. RY*( 2) O 9 1.35 1.17 0.088 201. BD*( 2) N 8 - O 9 /127. RY*( 8) O 9 0.40 2.11 0.065 201. BD*( 2) N 8 - O 9 /131. RY*( 2) O 10 0.59 1.13 0.057 201. BD*( 2) N 8 - O 9 /197. BD*( 2) C 5 - C 6 7.67 0.14 0.062 201. BD*( 2) N 8 - O 9 /200. BD*( 1) N 8 - O 9 0.36 0.54 0.030 202. BD*( 1) N 8 - O 10 /110. RY*( 1) N 8 0.33 0.73 0.104 202. BD*( 1) N 8 - O 10 /132. RY*( 3) O 10 0.57 1.36 0.208 202. BD*( 1) N 8 - O 10 /194. BD*( 1) C 4 - C 5 0.68 0.08 0.046 202. BD*( 1) N 8 - O 10 /196. BD*( 1) C 5 - C 6 0.36 0.14 0.046 209. BD*( 1) C 13 - H 15 /180. RY*( 1) H 15 11.59 0.18 0.331 209. BD*( 1) C 13 - H 15 /203. BD*( 1) C 11 - C 12 0.96 0.07 0.053 209. BD*( 1) C 13 - H 15 /205. BD*( 1) C 12 - C 13 0.58 0.08 0.037 209. BD*( 1) C 13 - H 15 /206. BD*( 1) C 12 - H 16 0.81 0.04 0.040 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H7NO3) 1. BD ( 1) C 1 - C 2 0.99053 -0.71607 189(g),193(v),199(v),187(g) 100(v),70(v),188(g),191(g) 69(v) 2. BD ( 1) C 1 - C 6 0.98872 -0.72349 198(v),196(g),191(v),186(g) 90(v),199(g),60(v),188(g) 89(v),59(v) 3. BD ( 1) C 1 - H 20 0.99137 -0.54769 196(v),189(v),59(v),187(g) 186(g),99(v),100(v) 4. BD ( 1) C 2 - C 3 0.99107 -0.73253 192(g),186(g),195(v),188(v) 80(v),193(g),50(v),191(g) 49(v) 5. BD ( 2) C 2 - C 3 0.80746 -0.27452 38(v),53(v),83(v),190(g) 62(g) 6. BD ( 1) C 2 - H 19 0.99067 -0.55013 192(v),187(v),69(v),49(v) 189(g),186(g) 7. BD ( 1) C 3 - C 4 0.98492 -0.70028 198(v),195(g),194(g),189(g) 191(v),204(v),60(v),140(v) 89(v),193(g),59(v) 8. BD ( 1) C 3 - H 18 0.98781 -0.54555 194(v),186(v),46(r),59(v) 189(g),80(v),192(g) 9. BD ( 1) C 4 - C 5 0.98674 -0.71817 196(g),195(g),192(g),202(v) 203(v),193(v),199(v),99(v) 140(v),110(v),70(v) 10. BD ( 1) C 4 - C 11 0.98356 -0.71789 194(g),192(g),189(v),196(v) 46(v),204(g),90(v),203(g) 69(v),151(v) 11. BD ( 1) C 5 - C 6 0.98777 -0.73592 194(g),195(v),200(v),187(g) 188(v),79(v),50(v),199(g) 110(v),49(v) 12. BD ( 2) C 5 - C 6 0.82711 -0.28431 38(v),201(v),53(v),81(v) 115(v) 13. BD ( 1) C 5 - N 8 0.99490 -0.82456 187(v),130(v),120(v),192(v) 99(v),80(v),194(g),196(g) 79(v) 14. BD ( 1) C 6 - H 7 0.98828 -0.54704 194(v),186(v),90(v),49(v) 198(v),187(g),196(g) 15. BD ( 1) N 8 - O 9 0.99775 -1.08151 89(v),196(v),110(g),198(g) 16. BD ( 2) N 8 - O 9 0.99148 -0.45645 201(g),197(v),131(v) 17. BD ( 1) N 8 - O 10 0.99775 -1.08453 89(v),194(v),110(g),198(g) 18. BD ( 1) C 11 - C 12 0.99193 -0.68162 194(v),79(v),207(v),195(g) 162(v),204(g),205(g),160(v) 19. BD ( 1) C 11 - H 17 0.96881 -0.53193 46(v),192(v),80(v),195(g) 151(v),79(v) 20. BD ( 1) C 12 - C 13 0.98821 -0.70464 45(v),141(v),170(v),203(g) 195(v) 21. BD ( 1) C 12 - H 16 0.97871 -0.54318 45(v),209(v),141(v),160(v) 207(v),195(v) 22. BD ( 1) C 13 - O 14 0.99820 -1.03802 203(v),160(g),150(v),205(g) 153(v) 23. BD ( 2) C 13 - O 14 0.93264 -0.35522 46(v),208(g) 24. BD ( 1) C 13 - H 15 0.99466 -0.55130 206(v),150(v),170(v) 25. CR ( 1) C 1 0.99955 -10.08064 60(v),99(v),196(v),189(v) 199(v),191(v),100(v),102(v) 26. CR ( 1) C 2 0.99955 -10.08116 70(v),50(v),192(v),193(v) 73(v),187(v),188(v),189(g) 27. CR ( 1) C 3 0.99954 -10.07986 79(v),60(v),194(v),186(v) 195(v),191(v) 28. CR ( 1) C 4 0.99948 -10.09866 142(v),70(v),89(v),198(v) 196(v),189(v),90(v),203(v) 29. CR ( 1) C 5 0.99937 -10.13011 100(v),80(v),195(v),198(g) 196(g),111(v),187(v),200(v) 199(v),202(v) 30. CR ( 1) C 6 0.99952 -10.07999 89(v),50(v),194(v),186(v) 198(v),188(v),109(v) 31. CR ( 1) N 8 0.99977 -14.43133 90(v) 32. CR ( 1) O 9 0.99991 -18.97942 110(v),198(v),111(v),202(v) 33. CR ( 1) O 10 0.99991 -18.97428 110(v),198(v),111(v),200(v) 34. CR ( 1) C 11 0.99957 -10.08924 80(v),150(v),194(v),192(v) 182(v),205(v) 35. CR ( 1) C 12 0.99962 -10.10793 140(v),195(v),161(v),163(v) 181(v) 36. CR ( 1) C 13 0.99968 -10.15953 153(v),203(v),152(v) 37. CR ( 1) O 14 0.99992 -18.90165 160(v) 38. LP*( 1) C 1 0.39494 -0.11452 197(v),190(v),53(g),62(v) 101(v),103(v) 39. LP ( 1) C 4 0.55461 -0.14990 45(v),190(v),197(v),201(r) 91(v),71(v),145(v),72(v) 141(v) 40. LP ( 1) O 9 0.98867 -0.79669 198(v),110(v),204(r),111(v) 202(v),113(v),114(v) 41. LP ( 2) O 9 0.94631 -0.30257 202(v),198(v),204(r),113(v) 111(v),110(v),203(r),196(r) 42. LP ( 1) O 10 0.99059 -0.80006 110(v),198(v),200(v),111(v) 113(v) 43. LP ( 2) O 10 0.94653 -0.29393 200(v),198(v),111(v),114(v) 113(v),110(v),199(r),187(r) 194(r) 44. LP ( 3) O 10 0.70079 -0.27189 201(v),112(v),131(g),118(v) 136(g),115(v) 45. LP*( 1) C 11 0.17448 -0.06977 205(v),206(v),141(g),87(v) 46. LP*( 1) C 12 0.10425 -0.06572 208(v),195(v),151(g),204(v) 47. LP ( 1) O 14 0.99158 -0.69947 160(v),209(v),205(v) 48. LP ( 2) O 14 0.94599 -0.26422 209(v),205(v),161(v),163(v) 180(r) 49. RY*( 1) C 1 0.00236 1.25781 50. RY*( 2) C 1 0.00140 0.67886 51. RY*( 3) C 1 0.00025 1.90728 52. RY*( 4) C 1 0.00013 1.11486 53. RY*( 5) C 1 0.00011 0.69643 54. RY*( 6) C 1 0.00005 2.35901 55. RY*( 7) C 1 0.00001 4.03195 56. RY*( 8) C 1 0.00000 1.71268 57. RY*( 9) C 1 0.00001 2.16927 58. RY*( 10) C 1 0.00001 2.25346 59. RY*( 1) C 2 0.00239 1.24938 60. RY*( 2) C 2 0.00146 0.67805 61. RY*( 3) C 2 0.00018 0.95923 62. RY*( 4) C 2 0.00016 1.63004 63. RY*( 5) C 2 0.00012 1.19592 64. RY*( 6) C 2 0.00005 2.33586 65. RY*( 7) C 2 0.00001 3.97994 66. RY*( 8) C 2 0.00001 2.25866 67. RY*( 9) C 2 0.00001 2.16944 68. RY*( 10) C 2 0.00000 1.67651 69. RY*( 1) C 3 0.00221 1.25513 70. RY*( 2) C 3 0.00125 0.81406 71. RY*( 3) C 3 0.00034 1.81400 72. RY*( 4) C 3 0.00018 0.76877 73. RY*( 5) C 3 0.00018 1.08792 74. RY*( 6) C 3 0.00005 2.30633 75. RY*( 7) C 3 0.00001 1.75138 76. RY*( 8) C 3 0.00002 4.13132 77. RY*( 9) C 3 0.00002 2.21963 78. RY*( 10) C 3 0.00001 2.27057 79. RY*( 1) C 4 0.00327 1.17746 80. RY*( 2) C 4 0.00250 1.31099 81. RY*( 3) C 4 0.00030 1.38943 82. RY*( 4) C 4 0.00019 1.17369 83. RY*( 5) C 4 0.00017 1.37226 84. RY*( 6) C 4 0.00006 2.54082 85. RY*( 7) C 4 0.00006 2.41493 86. RY*( 8) C 4 0.00003 3.16714 87. RY*( 9) C 4 0.00002 1.78124 88. RY*( 10) C 4 0.00001 2.84595 89. RY*( 1) C 5 0.00392 1.12907 90. RY*( 2) C 5 0.00280 1.18565 91. RY*( 3) C 5 0.00058 1.15262 92. RY*( 4) C 5 0.00047 1.01235 93. RY*( 5) C 5 0.00033 1.63762 94. RY*( 6) C 5 0.00013 2.45364 95. RY*( 7) C 5 0.00010 1.62823 96. RY*( 8) C 5 0.00011 2.27388 97. RY*( 9) C 5 0.00003 3.94656 98. RY*( 10) C 5 0.00001 2.44200 99. RY*( 1) C 6 0.00253 1.12130 100. RY*( 2) C 6 0.00185 0.86933 101. RY*( 3) C 6 0.00028 0.65125 102. RY*( 4) C 6 0.00021 1.13529 103. RY*( 5) C 6 0.00020 1.89227 104. RY*( 6) C 6 0.00005 2.34311 105. RY*( 7) C 6 0.00002 4.06800 106. RY*( 8) C 6 0.00002 2.30407 107. RY*( 9) C 6 0.00001 1.78102 108. RY*( 10) C 6 0.00001 2.22400 109. RY*( 1) H 7 0.00074 0.58536 110. RY*( 1) N 8 0.00785 1.14214 111. RY*( 2) N 8 0.00473 1.36208 112. RY*( 3) N 8 0.00431 1.97986 113. RY*( 4) N 8 0.00171 2.24389 114. RY*( 5) N 8 0.00143 2.45513 115. RY*( 6) N 8 0.00054 1.63058 116. RY*( 7) N 8 0.00013 3.02862 117. RY*( 8) N 8 0.00009 1.56903 118. RY*( 9) N 8 0.00003 0.97036 119. RY*( 10) N 8 0.00001 2.54517 120. RY*( 1) O 9 0.00126 1.11774 121. RY*( 2) O 9 0.00118 1.03355 122. RY*( 3) O 9 0.00074 1.75972 123. RY*( 4) O 9 0.00013 1.23101 124. RY*( 5) O 9 0.00002 3.18828 125. RY*( 6) O 9 0.00001 2.45382 126. RY*( 7) O 9 0.00001 1.89375 127. RY*( 8) O 9 0.00001 1.96691 128. RY*( 9) O 9 0.00000 2.16870 129. RY*( 10) O 9 0.00000 2.29633 130. RY*( 1) O 10 0.00120 1.13639 131. RY*( 2) O 10 0.00093 0.98954 132. RY*( 3) O 10 0.00067 1.77116 133. RY*( 4) O 10 0.00006 1.16287 134. RY*( 5) O 10 0.00002 2.92736 135. RY*( 6) O 10 0.00002 1.82750 136. RY*( 7) O 10 0.00000 2.04332 137. RY*( 8) O 10 0.00001 2.17485 138. RY*( 9) O 10 0.00000 2.72818 139. RY*( 10) O 10 0.00000 2.26644 140. RY*( 1) C 11 0.00202 1.07759 141. RY*( 2) C 11 0.00121 0.74958 142. RY*( 3) C 11 0.00050 0.81261 143. RY*( 4) C 11 0.00015 1.07201 144. RY*( 5) C 11 0.00005 2.29792 145. RY*( 6) C 11 0.00003 1.97730 146. RY*( 7) C 11 0.00001 4.00095 147. RY*( 8) C 11 0.00001 1.81382 148. RY*( 9) C 11 0.00002 2.19268 149. RY*( 10) C 11 0.00001 2.24910 150. RY*( 1) C 12 0.00216 0.92836 151. RY*( 2) C 12 0.00078 0.82764 152. RY*( 3) C 12 0.00044 1.13345 153. RY*( 4) C 12 0.00027 0.80222 154. RY*( 5) C 12 0.00006 1.96021 155. RY*( 6) C 12 0.00006 2.26613 156. RY*( 7) C 12 0.00001 4.17698 157. RY*( 8) C 12 0.00002 2.25455 158. RY*( 9) C 12 0.00002 1.96117 159. RY*( 10) C 12 0.00000 1.83798 160. RY*( 1) C 13 0.00587 0.75655 161. RY*( 2) C 13 0.00206 1.85138 162. RY*( 3) C 13 0.00111 1.04095 163. RY*( 4) C 13 0.00016 2.00169 164. RY*( 5) C 13 0.00004 1.22394 165. RY*( 6) C 13 0.00001 1.68444 166. RY*( 7) C 13 0.00001 3.24209 167. RY*( 8) C 13 0.00002 2.02969 168. RY*( 9) C 13 0.00001 2.37705 169. RY*( 10) C 13 0.00000 1.81547 170. RY*( 1) O 14 0.00145 1.12411 171. RY*( 2) O 14 0.00015 1.53781 172. RY*( 3) O 14 0.00003 2.50909 173. RY*( 4) O 14 0.00001 1.02687 174. RY*( 5) O 14 0.00000 2.91809 175. RY*( 6) O 14 0.00000 1.94197 176. RY*( 7) O 14 0.00001 1.08998 177. RY*( 8) O 14 0.00000 1.82429 178. RY*( 9) O 14 0.00000 2.37950 179. RY*( 10) O 14 0.00000 2.03550 180. RY*( 1) H 15 0.00159 0.59134 181. RY*( 1) H 16 0.00077 0.57929 182. RY*( 1) H 17 0.00067 0.65640 183. RY*( 1) H 18 0.00050 0.61617 184. RY*( 1) H 19 0.00038 0.53629 185. RY*( 1) H 20 0.00037 0.53708 186. BD*( 1) C 1 - C 2 0.00804 0.54032 187. BD*( 1) C 1 - C 6 0.00773 0.55844 188. BD*( 1) C 1 - H 20 0.00589 0.45478 189. BD*( 1) C 2 - C 3 0.00687 0.57553 190. BD*( 2) C 2 - C 3 0.11021 0.01455 38(v),197(r),72(g),61(g) 191. BD*( 1) C 2 - H 19 0.00601 0.44974 192. BD*( 1) C 3 - C 4 0.01129 0.49977 193. BD*( 1) C 3 - H 18 0.00571 0.45071 194. BD*( 1) C 4 - C 5 0.01553 0.49107 195. BD*( 1) C 4 - C 11 0.00860 0.53253 196. BD*( 1) C 5 - C 6 0.00921 0.54454 197. BD*( 2) C 5 - C 6 0.13044 0.00522 38(v),201(v),190(r),101(g) 95(g) 198. BD*( 1) C 5 - N 8 0.04915 0.27631 199. BD*( 1) C 6 - H 7 0.00744 0.46331 200. BD*( 1) N 8 - O 9 0.02950 0.40136 201. BD*( 2) N 8 - O 9 0.32284 -0.13892 197(v),112(g),121(g),131(v) 118(g),127(g),200(g) 202. BD*( 1) N 8 - O 10 0.02796 0.40776 203. BD*( 1) C 11 - C 12 0.00682 0.47493 204. BD*( 1) C 11 - H 17 0.00895 0.47645 205. BD*( 1) C 12 - C 13 0.02249 0.48550 206. BD*( 1) C 12 - H 16 0.00524 0.45029 207. BD*( 1) C 13 - O 14 0.00297 0.56132 208. BD*( 2) C 13 - O 14 0.00206 0.00423 209. BD*( 1) C 13 - H 15 0.02966 0.40644 ------------------------------- Total Lewis 43.40156 ( 96.4479%) Valence non-Lewis 1.51430 ( 3.3651%) Rydberg non-Lewis 0.08414 ( 0.1870%) ------------------------------- Total unit 1 45.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\UB3LYP\6-31G(d)\C9H7N1O3(3)\PLAMPKIN\03-Apr-20 24\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivit y\\C9H7O3N - Twisted NBO\\0,3\C\C,1,1.402913421\C,2,1.380974845,1,120. 1163777\C,3,1.431971561,2,122.7895507,1,-0.17772197,0\C,4,1.439621403, 3,115.2382761,2,0.16184687,0\C,1,1.392011936,2,119.4600539,3,-0.057846 65,0\H,6,1.082251594,1,121.0250476,2,-179.8195139,0\N,5,1.468746568,4, 123.1062596,3,-179.8117099,0\O,8,1.235731271,5,119.1560384,4,7.6334881 7,0\O,8,1.232679849,5,117.7180793,4,-172.7981855,0\C,4,1.413480817,3,1 18.7713519,2,179.3983662,0\C,11,1.462653606,4,124.230186,3,-0.64444705 ,0\C,12,1.438284849,11,124.2950567,4,92.55472743,0\O,13,1.236102647,12 ,122.6304343,11,178.2249234,0\H,13,1.107217536,12,116.5038086,11,-2.24 781118,0\H,12,1.091884732,11,119.9516243,4,-91.2516742,0\H,11,1.084715 372,4,118.425129,3,-179.5059905,0\H,3,1.0856069,2,119.663856,1,179.854 8805,0\H,2,1.086183674,1,120.1888327,6,179.9352195,0\H,1,1.085249221,2 ,120.7228351,3,179.8898192,0\\Version=ES64L-G16RevC.01\State=3-A\HF=-6 27.3910651\S2=2.043668\S2-1=0.\S2A=2.001055\RMSD=5.475e-09\Dipole=-1.5 535943,0.2743198,-0.1022475\Quadrupole=8.0265003,4.6866475,-12.7131478 ,0.3144467,3.1850614,3.5806456\PG=C01 [X(C9H7N1O3)]\\@ The archive entry for this job was punched. ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 3 minutes 58.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 30.2 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 18:03:29 2024. -----Kestrel cluster job statistics----- Time info: real 0m30.574s user 3m55.984s sys 0m2.842s Disk space usage: 7.2M /scratch/305155.kestrel.chem.wisc.edu