Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/114323/Gau-25971.inp" -scrdir="/scratch/webmo-13362/114323/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25972. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-Apr-2017 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ---------------------------------- C8H8O3N2 N-acyl-4'-nitroaniline C1 ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 N 7 B11 8 A10 9 D9 0 O 12 B12 7 A11 8 D10 0 O 12 B13 7 A12 8 D11 0 H 6 B14 7 A13 8 D12 0 H 5 B15 4 A14 9 D13 0 H 3 B16 4 A15 5 D14 0 O 2 B17 1 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.5211 B2 1.38748 B3 1.40209 B4 1.40853 B5 1.38585 B6 1.39489 B7 1.39398 B8 1.40754 B9 1.08022 B10 1.08314 B11 1.46353 B12 1.23195 B13 1.23295 B14 1.08286 B15 1.08762 B16 1.01128 B17 1.21932 B18 1.09162 B19 1.09494 B20 1.0965 A1 113.97293 A2 129.02574 A3 117.20377 A4 120.80801 A5 118.87038 A6 121.27123 A7 119.51493 A8 119.4947 A9 120.73032 A10 119.54301 A11 117.81753 A12 117.71532 A13 119.63554 A14 119.77664 A15 114.96719 A16 122.30757 A17 108.40863 A18 113.5074 A19 109.28776 D1 -177.49261 D2 179.42413 D3 179.95537 D4 -0.00901 D5 0.00172 D6 0.01913 D7 179.96617 D8 179.99922 D9 179.9847 D10 -0.01835 D11 179.979 D12 179.99873 D13 -179.9874 D14 0.25964 D15 -178.53321 D16 -148.65876 D17 -26.98075 D18 94.06459 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 1.521103 3 7 0 1.267789 0.000000 2.084842 4 6 0 1.632349 -0.047652 3.437872 5 6 0 3.009372 -0.047608 3.734116 6 6 0 3.453110 -0.092163 5.046248 7 6 0 2.511580 -0.137087 6.074463 8 6 0 1.144114 -0.137842 5.803896 9 6 0 0.696997 -0.093138 4.488684 10 1 0 -0.358989 -0.092602 4.261138 11 1 0 0.440645 -0.173228 6.626737 12 7 0 2.972549 -0.184019 7.462704 13 8 0 2.119530 -0.222587 8.350724 14 8 0 4.189061 -0.182290 7.663331 15 1 0 4.508948 -0.092711 5.286645 16 1 0 3.735833 -0.012344 2.925458 17 1 0 2.042035 0.026403 1.434821 18 8 0 -1.030222 -0.026380 2.172787 19 1 0 -0.884626 0.538734 -0.344725 20 1 0 0.894783 0.455536 -0.436735 21 1 0 -0.073358 -1.032350 -0.362187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521103 0.000000 3 N 2.440052 1.387476 0.000000 4 C 3.806021 2.518102 1.402093 0.000000 5 C 4.796062 3.735775 2.399059 1.408529 0.000000 6 C 6.115316 4.935495 3.681583 2.429820 1.385850 7 C 6.574643 5.201915 4.181255 2.780766 2.394374 8 C 5.917196 4.435122 3.723662 2.417556 2.787708 9 C 4.543431 3.049757 2.472436 1.407537 2.432803 10 H 4.277235 2.765002 2.718685 2.155276 3.409639 11 H 6.643630 5.127540 4.619847 3.406580 3.870581 12 N 8.035040 6.646242 5.644597 4.244291 3.731264 13 O 8.618384 7.154416 6.327423 4.940047 4.704838 14 O 8.735451 7.436963 6.299730 4.940588 4.104696 15 H 6.948944 5.875246 4.556890 3.419768 2.158960 16 H 4.744987 3.991091 2.607303 2.165285 1.087620 17 H 2.495860 2.044028 1.011277 2.045859 2.495591 18 O 2.404798 1.219322 2.299845 2.947911 4.330880 19 H 1.091619 2.134036 3.290276 4.581162 5.669565 20 H 1.094937 2.200291 2.589400 3.976151 4.703258 21 H 1.096498 2.148932 2.975294 4.280130 5.220406 6 7 8 9 10 6 C 0.000000 7 C 1.394891 0.000000 8 C 2.430551 1.393977 0.000000 9 C 2.811946 2.410257 1.389854 0.000000 10 H 3.892107 3.395629 2.154407 1.080224 0.000000 11 H 3.402861 2.143615 1.083138 2.154854 2.498394 12 N 2.465489 1.463526 2.469200 3.745823 4.621421 13 O 3.565810 2.311358 2.728544 4.117731 4.783792 14 O 2.720086 2.310949 3.568077 4.720259 5.680469 15 H 1.082860 2.147582 3.404658 3.894575 4.974784 16 H 2.141041 3.380916 3.875327 3.418294 4.307906 17 H 3.879124 4.666206 4.463413 3.339087 3.710411 18 O 5.325540 5.270645 4.233806 2.889831 2.194573 19 H 6.948135 7.293622 6.509921 5.124708 4.678552 20 H 6.075205 6.735053 6.273734 4.959831 4.893098 21 H 6.524654 6.993845 6.348461 5.000652 4.726504 11 12 13 14 15 11 H 0.000000 12 N 2.666364 0.000000 13 O 2.406912 1.231952 0.000000 14 O 3.889118 1.232946 2.181076 0.000000 15 H 4.284089 2.665351 3.887772 2.399789 0.000000 16 H 4.958187 4.604203 5.664817 4.762535 2.485834 17 H 5.436938 6.102910 6.920818 6.591480 4.575630 18 O 4.692833 6.635530 6.937315 7.577025 6.354756 19 H 7.131936 8.738199 9.231218 9.507425 7.823151 20 H 7.105928 8.193124 8.898274 8.767563 6.791159 21 H 7.060265 8.439558 9.021047 9.126870 7.334150 16 17 18 19 20 16 H 0.000000 17 H 2.256645 0.000000 18 O 4.825142 3.160087 0.000000 19 H 5.687391 3.463324 2.584263 0.000000 20 H 4.426603 2.236753 3.278337 1.783728 0.000000 21 H 5.134097 2.970705 2.890269 1.768266 1.776699 21 21 H 0.000000 Stoichiometry C8H8N2O3 Framework group C1[X(C8H8N2O3)] Deg. of freedom 57 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 4.677527 0.396773 0.035440 2 6 0 3.307197 -0.261746 -0.012547 3 7 0 2.249944 0.636722 -0.020407 4 6 0 0.871853 0.378517 -0.012611 5 6 0 0.008245 1.491231 -0.011221 6 6 0 -1.367236 1.322150 -0.004610 7 6 0 -1.886649 0.027582 0.000482 8 6 0 -1.050332 -1.087650 -0.000933 9 6 0 0.329391 -0.920279 -0.007622 10 1 0 0.992005 -1.773405 -0.009245 11 1 0 -1.487652 -2.078571 0.002969 12 7 0 -3.338221 -0.158969 0.007202 13 8 0 -3.769532 -1.312946 0.011057 14 8 0 -4.046090 0.850524 0.008668 15 1 0 -2.041362 2.169580 -0.003381 16 1 0 0.422822 2.496729 -0.015268 17 1 0 2.500678 1.616423 -0.020229 18 8 0 3.165892 -1.472850 -0.014805 19 1 0 5.384923 -0.240043 -0.499059 20 1 0 4.694628 1.401658 -0.399073 21 1 0 5.009752 0.466068 1.078096 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7886972 0.3485349 0.3104297 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.4173511460D+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 **** 13 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 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 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 **** 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 **** 21 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 211 symmetry adapted cartesian basis functions of A symmetry. There are 211 symmetry adapted basis functions of A symmetry. 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 741.0949492005 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 211 RedAO= T EigKep= 4.05D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=255049085. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -644.768793123 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0092 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 1-A. Alpha occ. eigenvalues -- -19.17389 -19.17371 -19.14191 -14.56590 -14.40320 Alpha occ. eigenvalues -- -10.31927 -10.26901 -10.24767 -10.22288 -10.22126 Alpha occ. eigenvalues -- -10.21924 -10.21430 -10.20922 -1.21669 -1.06204 Alpha occ. eigenvalues -- -1.04348 -0.96813 -0.88597 -0.80921 -0.77684 Alpha occ. eigenvalues -- -0.76198 -0.70122 -0.65313 -0.61791 -0.59071 Alpha occ. eigenvalues -- -0.56606 -0.54552 -0.52523 -0.50912 -0.49930 Alpha occ. eigenvalues -- -0.47474 -0.46780 -0.46517 -0.44873 -0.44305 Alpha occ. eigenvalues -- -0.42341 -0.42024 -0.41381 -0.38005 -0.37454 Alpha occ. eigenvalues -- -0.33174 -0.30348 -0.30219 -0.28443 -0.27880 Alpha occ. eigenvalues -- -0.27448 -0.24838 Alpha virt. eigenvalues -- -0.08443 -0.02648 -0.01570 0.03200 0.04614 Alpha virt. eigenvalues -- 0.08382 0.11083 0.12940 0.14300 0.14944 Alpha virt. eigenvalues -- 0.15811 0.16274 0.17802 0.19723 0.20714 Alpha virt. eigenvalues -- 0.22432 0.26804 0.27398 0.28325 0.29948 Alpha virt. eigenvalues -- 0.31217 0.35658 0.36183 0.40743 0.47638 Alpha virt. eigenvalues -- 0.48672 0.49054 0.50515 0.51398 0.51608 Alpha virt. eigenvalues -- 0.53604 0.55233 0.55635 0.56632 0.56974 Alpha virt. eigenvalues -- 0.57555 0.58990 0.60379 0.60767 0.63374 Alpha virt. eigenvalues -- 0.64177 0.65583 0.68316 0.70747 0.71933 Alpha virt. eigenvalues -- 0.73491 0.76677 0.77067 0.78670 0.80136 Alpha virt. eigenvalues -- 0.81078 0.81507 0.81942 0.84057 0.85242 Alpha virt. eigenvalues -- 0.86268 0.87471 0.88470 0.92555 0.93016 Alpha virt. eigenvalues -- 0.93613 0.95366 0.95589 0.97162 0.98606 Alpha virt. eigenvalues -- 0.99428 1.00682 1.01904 1.06403 1.08695 Alpha virt. eigenvalues -- 1.11568 1.14660 1.18570 1.21137 1.21518 Alpha virt. eigenvalues -- 1.23644 1.26114 1.28647 1.29902 1.31789 Alpha virt. eigenvalues -- 1.35191 1.36044 1.39173 1.41880 1.42280 Alpha virt. eigenvalues -- 1.44337 1.44692 1.46252 1.47701 1.48416 Alpha virt. eigenvalues -- 1.55571 1.57623 1.65079 1.69415 1.71552 Alpha virt. eigenvalues -- 1.73184 1.73964 1.76919 1.78391 1.78723 Alpha virt. eigenvalues -- 1.81332 1.81413 1.81653 1.84964 1.85193 Alpha virt. eigenvalues -- 1.89074 1.89508 1.91391 1.95056 1.95578 Alpha virt. eigenvalues -- 1.97571 2.01232 2.02664 2.06581 2.07298 Alpha virt. eigenvalues -- 2.11911 2.13720 2.14231 2.15004 2.15534 Alpha virt. eigenvalues -- 2.18227 2.20760 2.24899 2.28236 2.30641 Alpha virt. eigenvalues -- 2.31852 2.32712 2.38776 2.40673 2.42930 Alpha virt. eigenvalues -- 2.47373 2.52124 2.54386 2.58288 2.62912 Alpha virt. eigenvalues -- 2.64642 2.66988 2.71120 2.71397 2.76470 Alpha virt. eigenvalues -- 2.77688 2.82679 2.87548 2.90154 2.91467 Alpha virt. eigenvalues -- 2.93859 2.97325 3.07011 3.14908 3.27779 Alpha virt. eigenvalues -- 3.42420 3.72808 3.90241 3.97564 4.02111 Alpha virt. eigenvalues -- 4.07114 4.09081 4.09448 4.15167 4.18422 Alpha virt. eigenvalues -- 4.30444 4.36770 4.49257 4.72352 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17389 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0.001221 -0.000001 0.017795 0.296881 14 O -0.100516 0.007239 -0.000024 0.000000 0.000164 0.295555 15 H -0.025511 0.006065 0.000068 0.000009 -0.000144 -0.012032 16 H 0.003092 0.000471 0.005611 -0.000132 0.000014 -0.000076 17 H -0.000016 -0.000017 0.005152 -0.000181 0.000003 0.000000 18 O -0.000008 0.000888 -0.008612 0.025781 -0.000001 0.000000 19 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 -0.000028 -0.000016 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 -0.000009 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 -0.000003 0.002877 -0.075170 2 C 0.000000 0.000000 0.000001 0.000099 -0.018509 0.590263 3 N 0.000000 0.000000 -0.000073 -0.009208 0.295216 -0.086779 4 C -0.000010 -0.000008 0.003323 -0.045470 -0.029366 -0.004320 5 C -0.000035 0.001257 -0.037039 0.348537 -0.005264 0.000304 6 C 0.007259 0.002129 0.345490 -0.031894 -0.000022 -0.000002 7 C -0.099385 -0.100516 -0.025511 0.003092 -0.000016 -0.000008 8 C 0.002092 0.007239 0.006065 0.000471 -0.000017 0.000888 9 C 0.001221 -0.000024 0.000068 0.005611 0.005152 -0.008612 10 H -0.000001 0.000000 0.000009 -0.000132 -0.000181 0.025781 11 H 0.017795 0.000164 -0.000144 0.000014 0.000003 -0.000001 12 N 0.296881 0.295555 -0.012032 -0.000076 0.000000 0.000000 13 O 8.278263 -0.104362 0.000168 0.000001 0.000000 0.000000 14 O -0.104362 8.282913 0.018434 0.000000 0.000000 0.000000 15 H 0.000168 0.018434 0.522243 -0.005093 -0.000015 0.000000 16 H 0.000001 0.000000 -0.005093 0.587351 0.008502 0.000003 17 H 0.000000 0.000000 -0.000015 0.008502 0.400602 0.003253 18 O 0.000000 0.000000 0.000000 0.000003 0.003253 8.023498 19 H 0.000000 0.000000 0.000000 0.000000 -0.000160 0.002585 20 H 0.000000 0.000000 0.000000 -0.000016 0.002558 0.002619 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000234 19 20 21 1 C 0.361983 0.344734 0.360978 2 C -0.020118 -0.026736 -0.019864 3 N 0.003565 0.005556 0.000148 4 C -0.000100 0.000277 -0.000176 5 C 0.000004 -0.000019 0.000011 6 C 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 9 C -0.000001 -0.000028 0.000000 10 H 0.000000 -0.000016 -0.000009 11 H 0.000000 0.000000 0.000000 12 N 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H 0.000000 -0.000016 0.000000 17 H -0.000160 0.002558 0.000000 18 O 0.002585 0.002619 -0.000234 19 H 0.496469 -0.023494 -0.020430 20 H -0.023494 0.565540 -0.026244 21 H -0.020430 -0.026244 0.511859 Mulliken charges: 1 1 C -0.547644 2 C 0.603096 3 N -0.712593 4 C 0.381980 5 C -0.208369 6 C -0.153248 7 C 0.282098 8 C -0.166525 9 C -0.171613 10 H 0.202724 11 H 0.186805 12 N 0.373393 13 O -0.399885 14 O -0.402782 15 H 0.184107 16 H 0.138210 17 H 0.335387 18 O -0.474067 19 H 0.199695 20 H 0.155271 21 H 0.193960 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001282 2 C 0.603096 3 N -0.377205 4 C 0.381980 5 C -0.070158 6 C 0.030859 7 C 0.282098 8 C 0.020280 9 C 0.031111 12 N 0.373393 13 O -0.399885 14 O -0.402782 18 O -0.474067 Electronic spatial extent (au): = 3287.3584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9094 Y= 3.8518 Z= 0.0838 Tot= 7.0544 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1025 YY= -71.6084 ZZ= -73.9745 XY= 9.2350 XZ= 0.4940 YZ= 0.0036 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2074 YY= 5.2868 ZZ= 2.9206 XY= 9.2350 XZ= 0.4940 YZ= 0.0036 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 138.2279 YYY= 11.2063 ZZZ= 0.9473 XYY= -2.4312 XXY= 36.2741 XXZ= 1.4105 XZZ= -5.1291 YZZ= -3.3188 YYZ= -0.4619 XYZ= 0.3149 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3670.3556 YYYY= -483.6642 ZZZZ= -73.9509 XXXY= 76.6403 XXXZ= 6.9095 YYYX= 20.6569 YYYZ= -1.0109 ZZZX= 3.6429 ZZZY= 0.5564 XXYY= -728.1604 XXZZ= -569.6180 YYZZ= -103.1524 XXYZ= 3.1645 YYXZ= -1.9160 ZZXY= -1.7903 N-N= 7.410949492005D+02 E-N=-2.985807949234D+03 KE= 6.389157703160D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.173894 29.030264 2 O -19.173710 29.030373 3 O -19.141912 29.026073 4 O -14.565898 21.965131 5 O -14.403202 21.955147 6 O -10.319269 15.886489 7 O -10.269013 15.883418 8 O -10.247668 15.879980 9 O -10.222876 15.877941 10 O -10.221260 15.882048 11 O -10.219242 15.879831 12 O -10.214295 15.880769 13 O -10.209224 15.880223 14 O -1.216690 2.506731 15 O -1.062038 2.475584 16 O -1.043481 2.817250 17 O -0.968126 2.066282 18 O -0.885972 1.619430 19 O -0.809205 1.788514 20 O -0.776845 1.617771 21 O -0.761981 1.579477 22 O -0.701223 1.906736 23 O -0.653126 1.508441 24 O -0.617912 1.946642 25 O -0.590714 1.612318 26 O -0.566056 1.398809 27 O -0.545518 2.283819 28 O -0.525233 1.733719 29 O -0.509119 2.040314 30 O -0.499304 2.002301 31 O -0.474742 1.133203 32 O -0.467798 1.343870 33 O -0.465171 1.715124 34 O -0.448726 1.242424 35 O -0.443046 1.600973 36 O -0.423407 1.845299 37 O -0.420239 1.126482 38 O -0.413806 1.539403 39 O -0.380052 1.341717 40 O -0.374535 1.433943 41 O -0.331739 1.669245 42 O -0.303479 2.377126 43 O -0.302189 2.394193 44 O -0.284435 2.595729 45 O -0.278805 1.190543 46 O -0.274475 2.363821 47 O -0.248380 1.582966 48 V -0.084426 2.235247 49 V -0.026485 1.370341 50 V -0.015700 2.048817 51 V 0.032001 1.926713 52 V 0.046136 1.132243 53 V 0.083818 1.270860 54 V 0.110831 1.130345 55 V 0.129402 1.103580 56 V 0.142999 1.300042 57 V 0.149443 1.755378 58 V 0.158113 1.259991 59 V 0.162740 1.501629 60 V 0.178021 1.965199 61 V 0.197234 2.118209 62 V 0.207144 1.796932 63 V 0.224319 2.022396 64 V 0.268040 2.087439 65 V 0.273983 2.844506 66 V 0.283249 2.360507 67 V 0.299483 1.728051 68 V 0.312172 2.080971 69 V 0.356581 2.260899 70 V 0.361830 2.065909 71 V 0.407431 2.728807 72 V 0.476382 2.104906 73 V 0.486717 2.126920 74 V 0.490537 2.110668 75 V 0.505151 1.861894 76 V 0.513979 2.095672 77 V 0.516082 2.132037 78 V 0.536038 2.301095 79 V 0.552328 2.255425 80 V 0.556355 2.188879 81 V 0.566324 2.128576 82 V 0.569737 2.147969 83 V 0.575554 2.643590 84 V 0.589899 2.138972 85 V 0.603788 2.119489 86 V 0.607667 2.059074 87 V 0.633743 2.510950 88 V 0.641767 2.274290 89 V 0.655825 2.924494 90 V 0.683159 2.184290 91 V 0.707469 2.561552 92 V 0.719332 2.544292 93 V 0.734914 2.403605 94 V 0.766765 2.523399 95 V 0.770675 2.773422 96 V 0.786698 2.691439 97 V 0.801360 2.541873 98 V 0.810776 2.658466 99 V 0.815073 2.723532 100 V 0.819424 2.842118 101 V 0.840574 2.591028 102 V 0.852422 2.543134 103 V 0.862676 2.626102 104 V 0.874709 2.667844 105 V 0.884697 2.593077 106 V 0.925547 2.592643 107 V 0.930161 2.702933 108 V 0.936125 2.561056 109 V 0.953662 3.413709 110 V 0.955886 2.590072 111 V 0.971618 2.319038 112 V 0.986057 2.626074 113 V 0.994278 2.805955 114 V 1.006817 3.194364 115 V 1.019044 3.371709 116 V 1.064034 2.476595 117 V 1.086948 2.610804 118 V 1.115684 2.731954 119 V 1.146603 2.359153 120 V 1.185700 2.960362 121 V 1.211366 2.669609 122 V 1.215183 2.523254 123 V 1.236441 2.666698 124 V 1.261139 2.462321 125 V 1.286470 2.477165 126 V 1.299024 2.526809 127 V 1.317887 2.958257 128 V 1.351907 2.779123 129 V 1.360439 2.540189 130 V 1.391726 2.657730 131 V 1.418795 2.628593 132 V 1.422801 2.711073 133 V 1.443372 2.669331 134 V 1.446922 2.678326 135 V 1.462521 2.660991 136 V 1.477010 2.710277 137 V 1.484161 2.719988 138 V 1.555707 2.968398 139 V 1.576229 2.899246 140 V 1.650795 2.875594 141 V 1.694146 3.175968 142 V 1.715517 2.803971 143 V 1.731845 3.242359 144 V 1.739636 3.198733 145 V 1.769191 3.088437 146 V 1.783906 2.846504 147 V 1.787228 3.277359 148 V 1.813318 2.848633 149 V 1.814128 3.195622 150 V 1.816526 3.439214 151 V 1.849644 3.070065 152 V 1.851925 3.135390 153 V 1.890742 3.151141 154 V 1.895081 3.224599 155 V 1.913910 3.176081 156 V 1.950560 3.187030 157 V 1.955781 3.496527 158 V 1.975709 3.232971 159 V 2.012323 3.583925 160 V 2.026640 3.552276 161 V 2.065808 3.593656 162 V 2.072983 3.563842 163 V 2.119114 3.348216 164 V 2.137201 3.615976 165 V 2.142309 3.660299 166 V 2.150041 3.544740 167 V 2.155336 3.559044 168 V 2.182266 3.596512 169 V 2.207601 3.487460 170 V 2.248985 3.563995 171 V 2.282364 3.561798 172 V 2.306414 3.926280 173 V 2.318515 3.946333 174 V 2.327118 3.667952 175 V 2.387760 3.911043 176 V 2.406730 3.808636 177 V 2.429297 4.070321 178 V 2.473726 4.161174 179 V 2.521244 3.813101 180 V 2.543859 4.234081 181 V 2.582877 3.872682 182 V 2.629116 4.449432 183 V 2.646422 4.408454 184 V 2.669883 3.987957 185 V 2.711199 4.058046 186 V 2.713973 4.464586 187 V 2.764702 4.588153 188 V 2.776881 4.472431 189 V 2.826787 4.534742 190 V 2.875484 4.840918 191 V 2.901538 5.180116 192 V 2.914675 4.874189 193 V 2.938588 4.797505 194 V 2.973250 5.072666 195 V 3.070106 4.884542 196 V 3.149078 5.108480 197 V 3.277792 5.297691 198 V 3.424205 5.305756 199 V 3.728083 10.109524 200 V 3.902409 10.177996 201 V 3.975641 10.490093 202 V 4.021108 10.430722 203 V 4.071138 10.201206 204 V 4.090810 10.479433 205 V 4.094481 10.212040 206 V 4.151666 10.391837 207 V 4.184217 10.492936 208 V 4.304442 10.188106 209 V 4.367703 10.239950 210 V 4.492570 10.471874 211 V 4.723518 10.438360 Total kinetic energy from orbitals= 6.389157703160D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/114323/Gau-25972.EIn" output file "/scratch/webmo-13362/114323/Gau-25972.EOu" message file "/scratch/webmo-13362/114323/Gau-25972.EMs" fchk file "/scratch/webmo-13362/114323/Gau-25972.EFC" mat. el file "/scratch/webmo-13362/114323/Gau-25972.EUF" Writing Wrt12E file "/scratch/webmo-13362/114323/Gau-25972.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 22366 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C8H8O3N2 N-acyl-4'-nitroaniline C1 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.21428 2 C 1 s Val( 2s) 1.13879 -0.23313 3 C 1 s Ryd( 3s) 0.00028 1.40515 4 C 1 s Ryd( 4s) 0.00002 4.08413 5 C 1 px Val( 2p) 1.13825 -0.10888 6 C 1 px Ryd( 3p) 0.00123 0.54685 7 C 1 py Val( 2p) 1.22514 -0.11446 8 C 1 py Ryd( 3p) 0.00153 0.62324 9 C 1 pz Val( 2p) 1.25830 -0.12357 10 C 1 pz Ryd( 3p) 0.00033 0.60644 11 C 1 dxy Ryd( 3d) 0.00075 2.09620 12 C 1 dxz Ryd( 3d) 0.00054 1.89630 13 C 1 dyz Ryd( 3d) 0.00078 1.96488 14 C 1 dx2y2 Ryd( 3d) 0.00096 2.08931 15 C 1 dz2 Ryd( 3d) 0.00114 2.07500 16 C 2 s Cor( 1s) 2.00000 -10.31924 17 C 2 s Val( 2s) 0.78827 -0.10789 18 C 2 s Ryd( 3s) 0.00365 1.29417 19 C 2 s Ryd( 4s) 0.00031 3.46376 20 C 2 px Val( 2p) 0.91399 -0.02840 21 C 2 px Ryd( 3p) 0.00585 0.82076 22 C 2 py Val( 2p) 0.76869 0.04292 23 C 2 py Ryd( 3p) 0.01745 0.74564 24 C 2 pz Val( 2p) 0.79239 -0.13571 25 C 2 pz Ryd( 3p) 0.00182 0.57724 26 C 2 dxy Ryd( 3d) 0.00390 2.50998 27 C 2 dxz Ryd( 3d) 0.00079 1.89023 28 C 2 dyz Ryd( 3d) 0.00261 2.11700 29 C 2 dx2y2 Ryd( 3d) 0.00154 2.44353 30 C 2 dz2 Ryd( 3d) 0.00042 2.26776 31 N 3 s Cor( 1s) 2.00000 -14.40315 32 N 3 s Val( 2s) 1.25454 -0.45227 33 N 3 s Ryd( 3s) 0.00071 1.60098 34 N 3 s Ryd( 4s) 0.00004 3.94598 35 N 3 px Val( 2p) 1.30850 -0.24024 36 N 3 px Ryd( 3p) 0.00163 1.13608 37 N 3 py Val( 2p) 1.39179 -0.26525 38 N 3 py Ryd( 3p) 0.00267 1.40986 39 N 3 pz Val( 2p) 1.66350 -0.28425 40 N 3 pz Ryd( 3p) 0.00215 0.76785 41 N 3 dxy Ryd( 3d) 0.00093 2.36685 42 N 3 dxz Ryd( 3d) 0.00047 1.85973 43 N 3 dyz Ryd( 3d) 0.00016 1.71584 44 N 3 dx2y2 Ryd( 3d) 0.00109 2.41403 45 N 3 dz2 Ryd( 3d) 0.00119 2.17651 46 C 4 s Cor( 1s) 2.00000 -10.26899 47 C 4 s Val( 2s) 0.84508 -0.08999 48 C 4 s Ryd( 3s) 0.00079 0.99676 49 C 4 s Ryd( 4s) 0.00008 4.16999 50 C 4 px Val( 2p) 0.88282 -0.01575 51 C 4 px Ryd( 3p) 0.00468 1.01223 52 C 4 py Val( 2p) 1.10269 -0.04627 53 C 4 py Ryd( 3p) 0.00570 1.03327 54 C 4 pz Val( 2p) 0.96965 -0.13667 55 C 4 pz Ryd( 3p) 0.00094 0.64357 56 C 4 dxy Ryd( 3d) 0.00082 2.49840 57 C 4 dxz Ryd( 3d) 0.00129 1.91848 58 C 4 dyz Ryd( 3d) 0.00068 1.90171 59 C 4 dx2y2 Ryd( 3d) 0.00112 2.43432 60 C 4 dz2 Ryd( 3d) 0.00052 2.31078 61 C 5 s Cor( 1s) 2.00000 -10.22130 62 C 5 s Val( 2s) 0.95346 -0.11779 63 C 5 s Ryd( 3s) 0.00055 1.25702 64 C 5 s Ryd( 4s) 0.00008 4.03541 65 C 5 px Val( 2p) 1.08474 -0.03947 66 C 5 px Ryd( 3p) 0.00364 0.76676 67 C 5 py Val( 2p) 1.16354 -0.07169 68 C 5 py Ryd( 3p) 0.00448 1.05387 69 C 5 pz Val( 2p) 1.05002 -0.13608 70 C 5 pz Ryd( 3p) 0.00062 0.59708 71 C 5 dxy Ryd( 3d) 0.00099 2.34297 72 C 5 dxz Ryd( 3d) 0.00049 1.89670 73 C 5 dyz Ryd( 3d) 0.00036 1.79047 74 C 5 dx2y2 Ryd( 3d) 0.00076 2.37918 75 C 5 dz2 Ryd( 3d) 0.00077 2.25540 76 C 6 s Cor( 1s) 2.00000 -10.22280 77 C 6 s Val( 2s) 0.96195 -0.11045 78 C 6 s Ryd( 3s) 0.00063 1.27673 79 C 6 s Ryd( 4s) 0.00007 4.00655 80 C 6 px Val( 2p) 1.12186 -0.04405 81 C 6 px Ryd( 3p) 0.00515 0.89996 82 C 6 py Val( 2p) 1.15509 -0.05721 83 C 6 py Ryd( 3p) 0.00476 0.94197 84 C 6 pz Val( 2p) 0.94882 -0.12648 85 C 6 pz Ryd( 3p) 0.00065 0.60292 86 C 6 dxy Ryd( 3d) 0.00097 2.34620 87 C 6 dxz Ryd( 3d) 0.00059 1.85930 88 C 6 dyz Ryd( 3d) 0.00046 1.83405 89 C 6 dx2y2 Ryd( 3d) 0.00077 2.39078 90 C 6 dz2 Ryd( 3d) 0.00078 2.25967 91 C 7 s Cor( 1s) 2.00000 -10.24764 92 C 7 s Val( 2s) 0.87957 -0.10483 93 C 7 s Ryd( 3s) 0.00083 1.08692 94 C 7 s Ryd( 4s) 0.00006 4.08971 95 C 7 px Val( 2p) 0.87011 -0.03945 96 C 7 px Ryd( 3p) 0.00511 0.98272 97 C 7 py Val( 2p) 1.10310 -0.04203 98 C 7 py Ryd( 3p) 0.00753 1.07471 99 C 7 pz Val( 2p) 1.09484 -0.14117 100 C 7 pz Ryd( 3p) 0.00106 0.65564 101 C 7 dxy Ryd( 3d) 0.00082 2.50867 102 C 7 dxz Ryd( 3d) 0.00046 1.90558 103 C 7 dyz Ryd( 3d) 0.00068 1.91780 104 C 7 dx2y2 Ryd( 3d) 0.00144 2.45234 105 C 7 dz2 Ryd( 3d) 0.00058 2.32834 106 C 8 s Cor( 1s) 2.00000 -10.21922 107 C 8 s Val( 2s) 0.96526 -0.10853 108 C 8 s Ryd( 3s) 0.00058 1.30187 109 C 8 s Ryd( 4s) 0.00007 4.00155 110 C 8 px Val( 2p) 1.08497 -0.02631 111 C 8 px Ryd( 3p) 0.00462 0.81818 112 C 8 py Val( 2p) 1.19167 -0.06445 113 C 8 py Ryd( 3p) 0.00494 1.04339 114 C 8 pz Val( 2p) 0.93986 -0.12255 115 C 8 pz Ryd( 3p) 0.00060 0.60931 116 C 8 dxy Ryd( 3d) 0.00105 2.36491 117 C 8 dxz Ryd( 3d) 0.00061 1.89681 118 C 8 dyz Ryd( 3d) 0.00043 1.80559 119 C 8 dx2y2 Ryd( 3d) 0.00072 2.38981 120 C 8 dz2 Ryd( 3d) 0.00077 2.26069 121 C 9 s Cor( 1s) 2.00000 -10.20921 122 C 9 s Val( 2s) 0.96287 -0.10553 123 C 9 s Ryd( 3s) 0.00064 1.24951 124 C 9 s Ryd( 4s) 0.00007 4.05830 125 C 9 px Val( 2p) 1.11866 -0.03676 126 C 9 px Ryd( 3p) 0.00430 0.93169 127 C 9 py Val( 2p) 1.15315 -0.04681 128 C 9 py Ryd( 3p) 0.00453 0.98436 129 C 9 pz Val( 2p) 1.01002 -0.12158 130 C 9 pz Ryd( 3p) 0.00075 0.61547 131 C 9 dxy Ryd( 3d) 0.00100 2.35615 132 C 9 dxz Ryd( 3d) 0.00046 1.87200 133 C 9 dyz Ryd( 3d) 0.00043 1.83311 134 C 9 dx2y2 Ryd( 3d) 0.00079 2.41549 135 C 9 dz2 Ryd( 3d) 0.00075 2.27161 136 H 10 s Val( 1s) 0.71264 0.13008 137 H 10 s Ryd( 2s) 0.00144 0.66465 138 H 11 s Val( 1s) 0.72139 0.11001 139 H 11 s Ryd( 2s) 0.00123 0.60082 140 N 12 s Cor( 1s) 2.00000 -14.56586 141 N 12 s Val( 2s) 1.09171 -0.43927 142 N 12 s Ryd( 3s) 0.00428 1.55387 143 N 12 s Ryd( 4s) 0.00042 3.63290 144 N 12 px Val( 2p) 1.18445 -0.25602 145 N 12 px Ryd( 3p) 0.01070 0.93477 146 N 12 py Val( 2p) 0.99063 -0.20613 147 N 12 py Ryd( 3p) 0.01613 1.15886 148 N 12 pz Val( 2p) 1.17345 -0.30821 149 N 12 pz Ryd( 3p) 0.00101 0.73999 150 N 12 dxy Ryd( 3d) 0.00436 2.45035 151 N 12 dxz Ryd( 3d) 0.00131 1.84848 152 N 12 dyz Ryd( 3d) 0.00525 2.00755 153 N 12 dx2y2 Ryd( 3d) 0.00564 2.45451 154 N 12 dz2 Ryd( 3d) 0.00056 2.23656 155 O 13 s Cor( 1s) 2.00000 -19.17366 156 O 13 s Val( 2s) 1.75123 -0.71406 157 O 13 s Ryd( 3s) 0.00136 1.81328 158 O 13 s Ryd( 4s) 0.00004 3.29575 159 O 13 px Val( 2p) 1.82320 -0.27534 160 O 13 px Ryd( 3p) 0.00161 1.14849 161 O 13 py Val( 2p) 1.34978 -0.23954 162 O 13 py Ryd( 3p) 0.00080 1.15688 163 O 13 pz Val( 2p) 1.44662 -0.26735 164 O 13 pz Ryd( 3p) 0.00169 0.97955 165 O 13 dxy Ryd( 3d) 0.00286 2.37773 166 O 13 dxz Ryd( 3d) 0.00064 1.84189 167 O 13 dyz Ryd( 3d) 0.00295 2.04920 168 O 13 dx2y2 Ryd( 3d) 0.00312 2.38928 169 O 13 dz2 Ryd( 3d) 0.00087 2.06744 170 O 14 s Cor( 1s) 2.00000 -19.17348 171 O 14 s Val( 2s) 1.75180 -0.71476 172 O 14 s Ryd( 3s) 0.00130 1.80680 173 O 14 s Ryd( 4s) 0.00004 3.29202 174 O 14 px Val( 2p) 1.69713 -0.26610 175 O 14 px Ryd( 3p) 0.00122 1.16314 176 O 14 py Val( 2p) 1.47609 -0.24930 177 O 14 py Ryd( 3p) 0.00120 1.14728 178 O 14 pz Val( 2p) 1.45055 -0.26778 179 O 14 pz Ryd( 3p) 0.00168 0.97895 180 O 14 dxy Ryd( 3d) 0.00290 2.46145 181 O 14 dxz Ryd( 3d) 0.00144 1.89650 182 O 14 dyz Ryd( 3d) 0.00213 1.99388 183 O 14 dx2y2 Ryd( 3d) 0.00305 2.30159 184 O 14 dz2 Ryd( 3d) 0.00088 2.06760 185 H 15 s Val( 1s) 0.72165 0.10412 186 H 15 s Ryd( 2s) 0.00127 0.59379 187 H 16 s Val( 1s) 0.75902 0.06648 188 H 16 s Ryd( 2s) 0.00089 0.57387 189 H 17 s Val( 1s) 0.57677 0.10032 190 H 17 s Ryd( 2s) 0.00166 0.61885 191 O 18 s Cor( 1s) 2.00000 -19.14174 192 O 18 s Val( 2s) 1.69861 -0.66998 193 O 18 s Ryd( 3s) 0.00053 1.92846 194 O 18 s Ryd( 4s) 0.00005 3.64815 195 O 18 px Val( 2p) 1.85407 -0.25909 196 O 18 px Ryd( 3p) 0.00167 1.25637 197 O 18 py Val( 2p) 1.58191 -0.28439 198 O 18 py Ryd( 3p) 0.00032 1.30752 199 O 18 pz Val( 2p) 1.44562 -0.24872 200 O 18 pz Ryd( 3p) 0.00071 1.01987 201 O 18 dxy Ryd( 3d) 0.00369 2.15223 202 O 18 dxz Ryd( 3d) 0.00005 1.81499 203 O 18 dyz Ryd( 3d) 0.00395 1.99035 204 O 18 dx2y2 Ryd( 3d) 0.00393 2.42566 205 O 18 dz2 Ryd( 3d) 0.00117 2.06542 206 H 19 s Val( 1s) 0.72903 0.08918 207 H 19 s Ryd( 2s) 0.00092 0.62911 208 H 20 s Val( 1s) 0.76582 0.05609 209 H 20 s Ryd( 2s) 0.00084 0.63878 210 H 21 s Val( 1s) 0.73674 0.07028 211 H 21 s Ryd( 2s) 0.00054 0.62839 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.76805 2.00000 4.76049 0.00756 6.76805 C 2 0.69831 2.00000 3.26334 0.03835 5.30169 N 3 -0.62936 2.00000 5.61833 0.01103 7.62936 C 4 0.18314 2.00000 3.80024 0.01662 5.81686 C 5 -0.26450 2.00000 4.25176 0.01274 6.26450 C 6 -0.20255 2.00000 4.18771 0.01484 6.20255 C 7 0.03381 2.00000 3.94762 0.01857 5.96619 C 8 -0.19615 2.00000 4.18176 0.01439 6.19615 C 9 -0.25842 2.00000 4.24470 0.01372 6.25842 H 10 0.28591 0.00000 0.71264 0.00144 0.71409 H 11 0.27737 0.00000 0.72139 0.00123 0.72263 N 12 0.51009 2.00000 4.44024 0.04967 6.48991 O 13 -0.38677 2.00000 6.37085 0.01593 8.38677 O 14 -0.39142 2.00000 6.37557 0.01585 8.39142 H 15 0.27708 0.00000 0.72165 0.00127 0.72292 H 16 0.24009 0.00000 0.75902 0.00089 0.75991 H 17 0.42158 0.00000 0.57677 0.00166 0.57842 O 18 -0.59628 2.00000 6.58022 0.01606 8.59628 H 19 0.27005 0.00000 0.72903 0.00092 0.72995 H 20 0.23334 0.00000 0.76582 0.00084 0.76666 H 21 0.26272 0.00000 0.73674 0.00054 0.73728 ==================================================================== * Total * 0.00000 25.99998 67.74590 0.25413 94.00000 Natural Population --------------------------------------------------------- Core 25.99998 ( 99.9999% of 26) Valence 67.74590 ( 99.6263% of 68) Natural Minimal Basis 93.74587 ( 99.7297% of 94) Natural Rydberg Basis 0.25413 ( 0.2703% of 94) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.14)2p( 3.62) C 2 [core]2s( 0.79)2p( 2.48)3p( 0.03)3d( 0.01) N 3 [core]2s( 1.25)2p( 4.36)3p( 0.01) C 4 [core]2s( 0.85)2p( 2.96)3p( 0.01) C 5 [core]2s( 0.95)2p( 3.30)3p( 0.01) C 6 [core]2s( 0.96)2p( 3.23)3p( 0.01) C 7 [core]2s( 0.88)2p( 3.07)3p( 0.01) C 8 [core]2s( 0.97)2p( 3.22)3p( 0.01) C 9 [core]2s( 0.96)2p( 3.28)3p( 0.01) H 10 1s( 0.71) H 11 1s( 0.72) N 12 [core]2s( 1.09)2p( 3.35)3p( 0.03)3d( 0.02) O 13 [core]2s( 1.75)2p( 4.62)3d( 0.01) O 14 [core]2s( 1.75)2p( 4.62)3d( 0.01) H 15 1s( 0.72) H 16 1s( 0.76) H 17 1s( 0.58) O 18 [core]2s( 1.70)2p( 4.88)3d( 0.01) H 19 1s( 0.73) H 20 1s( 0.77) H 21 1s( 0.74) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 83.97484 10.02516 13 19 0 14 12 13 2 2 1.89 87.46647 6.53353 13 21 0 13 8 9 3 2 1.88 87.46647 6.53353 13 21 0 13 8 9 4 2 1.87 87.46647 6.53353 13 21 0 13 8 9 5 2 1.86 89.21352 4.78648 13 23 0 11 5 6 6 2 1.82 89.37646 4.62354 13 24 0 10 4 6 7 2 1.69 90.02351 3.97649 13 25 0 9 3 6 8 2 1.66 90.51451 3.48549 13 25 0 9 2 6 9 2 1.64 90.51451 3.48549 13 25 0 9 2 6 10 2 1.61 90.98148 3.01852 13 26 0 8 1 6 11 2 1.60 90.99973 3.00027 13 26 0 8 1 6 12 2 1.49 90.99973 3.00027 13 26 0 8 1 6 13 2 1.48 90.99973 3.00027 13 26 0 8 1 6 14 2 1.47 90.99973 3.00027 13 26 0 8 1 6 15 2 1.45 90.73735 3.26265 13 25 0 9 0 6 16 2 1.44 90.19813 3.80187 13 24 0 10 0 6 17 2 1.43 90.19813 3.80187 13 24 0 10 0 6 18 2 1.42 89.63165 4.36835 13 23 0 11 0 7 19 2 1.60 90.99973 3.00027 13 26 0 8 1 6 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 25.99998 (100.000% of 26) Valence Lewis 64.99976 ( 95.588% of 68) ================== ============================= Total Lewis 90.99973 ( 96.808% of 94) ----------------------------------------------------- Valence non-Lewis 2.82989 ( 3.011% of 94) Rydberg non-Lewis 0.17038 ( 0.181% of 94) ================== ============================= Total non-Lewis 3.00027 ( 3.192% of 94) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) N 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) N 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) O 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1) O 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 1) O 18 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.66375) LP ( 1) N 3 s( 0.01%)p 1.00( 99.99%)d 0.00( 0.00%) 0.0000 0.0085 -0.0008 0.0001 -0.0002 0.0007 0.0015 -0.0002 -0.9999 0.0097 0.0001 -0.0030 0.0055 -0.0002 -0.0006 15. (1.17434) LP ( 1) N 12 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 -0.0001 0.0000 0.0000 0.0044 0.0000 0.0019 0.0000 0.9996 -0.0247 0.0000 -0.0121 -0.0016 -0.0001 0.0001 16. (1.98155) LP ( 1) O 13 s( 75.14%)p 0.33( 24.84%)d 0.00( 0.02%) 0.0000 0.8668 0.0078 0.0003 -0.2125 0.0010 -0.4509 0.0026 0.0017 0.0000 -0.0084 0.0000 0.0001 0.0064 0.0081 17. (1.89858) LP ( 2) O 13 s( 0.15%)p99.99( 99.70%)d 1.02( 0.15%) 0.0000 0.0380 0.0048 0.0015 0.9293 0.0091 -0.3650 -0.0035 -0.0035 0.0000 0.0272 -0.0002 -0.0001 0.0274 -0.0021 18. (1.98156) LP ( 1) O 14 s( 75.18%)p 0.33( 24.80%)d 0.00( 0.02%) 0.0000 0.8671 0.0075 0.0003 -0.3198 0.0017 0.3817 -0.0022 0.0008 0.0000 0.0105 0.0000 0.0000 0.0014 0.0080 19. (1.89918) LP ( 2) O 14 s( 0.16%)p99.99( 99.69%)d 0.94( 0.15%) 0.0000 0.0394 0.0047 0.0015 0.8075 0.0078 0.5871 0.0057 -0.0046 0.0000 -0.0102 -0.0002 0.0001 0.0370 -0.0022 20. (1.97461) LP ( 1) O 18 s( 58.65%)p 0.70( 41.30%)d 0.00( 0.05%) 0.0000 0.7658 0.0076 -0.0010 -0.0578 -0.0001 -0.6401 0.0007 -0.0016 0.0001 -0.0022 0.0000 -0.0001 0.0183 0.0116 21. (1.86095) LP ( 2) O 18 s( 0.01%)p 1.00( 99.80%)d 0.00( 0.19%) 0.0000 0.0051 0.0057 0.0012 -0.9943 -0.0121 0.0959 0.0003 -0.0041 -0.0003 -0.0437 -0.0002 -0.0002 -0.0061 -0.0008 22. (1.98704) BD ( 1) C 1- C 2 ( 50.87%) 0.7133* C 1 s( 26.77%)p 2.73( 73.16%)d 0.00( 0.07%) 0.0000 0.5174 -0.0016 -0.0025 -0.7818 -0.0003 -0.3448 -0.0055 -0.0378 -0.0006 0.0167 0.0009 0.0005 0.0168 -0.0120 ( 49.13%) 0.7009* C 2 s( 36.22%)p 1.76( 63.72%)d 0.00( 0.06%) 0.0000 0.6013 0.0247 -0.0034 0.7272 -0.0078 0.3279 -0.0242 0.0133 -0.0003 0.0207 0.0011 0.0005 0.0087 -0.0082 23. (1.98314) BD ( 1) C 1- H 19 ( 63.36%) 0.7960* C 1 s( 24.57%)p 3.07( 75.35%)d 0.00( 0.07%) 0.0000 0.4957 -0.0008 0.0005 0.5672 0.0045 -0.4957 0.0103 -0.4312 0.0026 -0.0173 -0.0139 0.0156 -0.0006 -0.0037 ( 36.64%) 0.6053* H 19 s(100.00%) 1.0000 0.0004 24. (1.98706) BD ( 1) C 1- H 20 ( 61.66%) 0.7852* C 1 s( 24.79%)p 3.03( 75.13%)d 0.00( 0.08%) 0.0000 0.4979 -0.0010 0.0007 -0.0044 0.0176 0.7942 0.0010 -0.3467 -0.0027 -0.0025 0.0023 -0.0182 -0.0203 -0.0088 ( 38.34%) 0.6192* H 20 s(100.00%) 1.0000 0.0009 25. (1.97301) BD ( 1) C 1- H 21 ( 62.83%) 0.7926* C 1 s( 23.83%)p 3.19( 76.09%)d 0.00( 0.08%) 0.0000 0.4882 0.0005 0.0009 0.2568 0.0119 0.0584 0.0039 0.8315 -0.0021 0.0015 0.0101 0.0020 0.0015 0.0263 ( 37.17%) 0.6097* H 21 s(100.00%) 1.0000 0.0003 26. (1.99151) BD ( 1) C 2- N 3 ( 36.19%) 0.6015* C 2 s( 30.64%)p 2.26( 69.23%)d 0.00( 0.13%) 0.0000 0.5535 -0.0045 0.0041 -0.6753 -0.0171 0.4855 0.0146 -0.0042 -0.0010 -0.0321 0.0001 -0.0002 0.0063 -0.0158 ( 63.81%) 0.7988* N 3 s( 36.56%)p 1.73( 63.38%)d 0.00( 0.06%) 0.0000 0.6046 -0.0021 0.0017 0.5930 0.0116 -0.5310 0.0073 0.0042 -0.0005 -0.0185 0.0003 -0.0003 0.0022 -0.0161 27. (1.99509) BD ( 1) C 2- O 18 ( 34.61%) 0.5883* C 2 s( 32.93%)p 2.03( 66.92%)d 0.00( 0.15%) 0.0000 0.5730 -0.0317 0.0032 -0.1105 -0.0021 -0.8053 -0.0615 -0.0684 0.0019 0.0116 0.0006 0.0032 -0.0338 -0.0160 ( 65.39%) 0.8086* O 18 s( 41.15%)p 1.42( 58.53%)d 0.01( 0.32%) 0.0000 0.6413 -0.0140 0.0019 0.0765 -0.0018 0.7584 -0.0113 -0.0641 0.0008 0.0089 -0.0003 -0.0032 -0.0491 -0.0261 28. (1.98887) BD ( 2) C 2- O 18 ( 31.09%) 0.5576* C 2 s( 0.11%)p99.99( 99.64%)d 2.15( 0.24%) 0.0000 0.0336 -0.0022 0.0002 -0.0201 0.0010 -0.0575 -0.0055 0.9956 -0.0391 0.0007 -0.0075 -0.0488 -0.0020 -0.0015 ( 68.91%) 0.8301* O 18 s( 0.18%)p99.99( 99.54%)d 1.57( 0.28%) 0.0000 0.0425 0.0000 -0.0002 0.0007 0.0003 0.0482 -0.0005 0.9964 -0.0120 0.0003 0.0047 0.0528 -0.0030 -0.0015 29. (1.98740) BD ( 1) N 3- C 4 ( 61.55%) 0.7846* N 3 s( 37.02%)p 1.70( 62.92%)d 0.00( 0.06%) 0.0000 0.6084 -0.0043 0.0015 -0.7744 -0.0035 -0.1716 0.0074 0.0051 0.0003 0.0069 -0.0005 -0.0002 0.0162 -0.0174 ( 38.45%) 0.6201* C 4 s( 28.24%)p 2.54( 71.66%)d 0.00( 0.10%) 0.0000 0.5310 -0.0204 -0.0008 0.8366 0.0218 0.1268 0.0111 -0.0044 -0.0004 0.0095 -0.0002 0.0000 0.0244 -0.0181 30. (1.98462) BD ( 1) N 3- H 17 ( 71.49%) 0.8455* N 3 s( 26.31%)p 2.80( 73.61%)d 0.00( 0.08%) 0.0000 0.5129 0.0021 -0.0032 0.2193 0.0072 0.8294 0.0050 0.0055 -0.0003 0.0103 0.0001 0.0003 -0.0186 -0.0193 ( 28.51%) 0.5340* H 17 s(100.00%) 1.0000 0.0055 31. (1.97639) BD ( 1) C 4- C 5 ( 51.14%) 0.7152* C 4 s( 35.12%)p 1.85( 64.83%)d 0.00( 0.05%) 0.0000 0.5926 0.0037 0.0002 -0.4750 0.0205 0.6498 0.0052 0.0007 -0.0001 -0.0161 0.0000 0.0000 -0.0083 -0.0128 ( 48.86%) 0.6990* C 5 s( 34.68%)p 1.88( 65.25%)d 0.00( 0.07%) 0.0000 0.5889 -0.0060 0.0022 0.5128 0.0234 -0.6236 0.0061 -0.0010 -0.0001 -0.0198 -0.0001 0.0000 -0.0053 -0.0168 32. (1.97484) BD ( 1) C 4- C 9 ( 51.71%) 0.7191* C 4 s( 36.50%)p 1.74( 63.46%)d 0.00( 0.04%) 0.0000 0.6041 0.0082 0.0000 -0.2701 0.0170 -0.7492 -0.0001 0.0032 -0.0001 0.0104 -0.0001 -0.0001 -0.0131 -0.0120 ( 48.29%) 0.6949* C 9 s( 33.56%)p 1.98( 66.37%)d 0.00( 0.07%) 0.0000 0.5792 -0.0071 0.0020 0.3369 0.0262 0.7413 -0.0006 -0.0025 -0.0001 0.0144 -0.0001 -0.0001 -0.0157 -0.0169 33. (1.60223) BD ( 2) C 4- C 9 ( 48.33%) 0.6952* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0003 0.0000 0.0048 -0.0003 0.0025 0.0001 0.9997 -0.0136 -0.0001 -0.0130 -0.0119 0.0000 0.0002 ( 51.67%) 0.7188* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0003 0.0001 0.0000 0.0047 0.0000 0.0015 0.0000 0.9997 -0.0062 0.0001 -0.0068 0.0218 -0.0001 0.0000 34. (1.97488) BD ( 1) C 5- C 6 ( 50.10%) 0.7078* C 5 s( 36.36%)p 1.75( 63.58%)d 0.00( 0.06%) 0.0000 0.6029 -0.0100 0.0009 -0.7923 -0.0171 -0.0824 0.0316 0.0039 0.0000 0.0072 -0.0002 -0.0001 0.0172 -0.0158 ( 49.90%) 0.7064* C 6 s( 35.84%)p 1.79( 64.10%)d 0.00( 0.06%) 0.0000 0.5985 -0.0130 -0.0005 0.7909 0.0096 0.1182 0.0367 -0.0037 -0.0001 0.0009 -0.0002 0.0000 0.0191 -0.0162 35. (1.69756) BD ( 2) C 5- C 6 ( 53.63%) 0.7323* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0001 0.0001 0.0000 0.0047 0.0001 0.0022 0.0000 0.9997 -0.0102 -0.0001 -0.0150 -0.0136 0.0000 0.0002 ( 46.37%) 0.6810* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0001 0.0000 0.0000 0.0045 0.0001 0.0021 0.0000 0.9997 -0.0081 0.0000 0.0223 -0.0091 0.0001 -0.0001 36. (1.98107) BD ( 1) C 5- H 16 ( 62.08%) 0.7879* C 5 s( 28.86%)p 2.46( 71.07%)d 0.00( 0.07%) 0.0000 0.5370 0.0130 -0.0025 0.3282 -0.0162 0.7763 -0.0033 -0.0032 0.0000 0.0160 -0.0001 -0.0002 -0.0148 -0.0162 ( 37.92%) 0.6158* H 16 s(100.00%) 1.0000 0.0013 37. (1.97634) BD ( 1) C 6- C 7 ( 49.06%) 0.7004* C 6 s( 34.19%)p 1.92( 65.74%)d 0.00( 0.07%) 0.0000 0.5847 -0.0056 0.0030 -0.3319 -0.0258 -0.7393 0.0031 0.0031 0.0001 0.0137 -0.0001 -0.0002 -0.0155 -0.0171 ( 50.94%) 0.7137* C 7 s( 37.27%)p 1.68( 62.69%)d 0.00( 0.05%) 0.0000 0.6105 -0.0020 -0.0010 0.2592 -0.0166 0.7479 0.0090 -0.0027 0.0000 0.0093 0.0000 -0.0001 -0.0146 -0.0125 38. (1.97881) BD ( 1) C 6- H 15 ( 63.98%) 0.7999* C 6 s( 29.89%)p 2.34( 70.04%)d 0.00( 0.07%) 0.0000 0.5466 0.0141 -0.0020 -0.5122 0.0096 0.6617 -0.0089 0.0009 0.0000 -0.0206 -0.0001 0.0000 -0.0040 -0.0155 ( 36.02%) 0.6002* H 15 s(100.00%) 1.0000 0.0026 39. (1.97741) BD ( 1) C 7- C 8 ( 51.15%) 0.7152* C 7 s( 37.52%)p 1.66( 62.43%)d 0.00( 0.05%) 0.0000 0.6125 -0.0015 -0.0009 0.4431 -0.0148 -0.6539 -0.0134 -0.0005 0.0001 -0.0154 0.0000 0.0000 -0.0077 -0.0124 ( 48.85%) 0.6989* C 8 s( 34.20%)p 1.92( 65.72%)d 0.00( 0.07%) 0.0000 0.5848 -0.0081 0.0023 -0.5085 -0.0238 0.6309 -0.0074 0.0011 0.0001 -0.0200 -0.0001 0.0000 -0.0065 -0.0169 40. (1.64245) BD ( 2) C 7- C 8 ( 56.19%) 0.7496* C 7 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0044 0.0000 0.0021 0.0000 0.9999 -0.0080 0.0000 0.0079 -0.0087 0.0001 0.0000 ( 43.81%) 0.6619* C 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0045 0.0001 0.0020 0.0000 0.9997 0.0008 0.0001 -0.0036 0.0240 -0.0001 -0.0001 41. (1.99056) BD ( 1) C 7- N 12 ( 37.83%) 0.6151* C 7 s( 25.11%)p 2.98( 74.75%)d 0.01( 0.14%) 0.0000 0.5010 -0.0055 0.0022 -0.8573 -0.0025 -0.1117 -0.0010 0.0040 0.0000 0.0081 -0.0003 0.0000 0.0309 -0.0197 ( 62.17%) 0.7885* N 12 s( 36.67%)p 1.73( 63.28%)d 0.00( 0.05%) 0.0000 0.6043 0.0397 0.0037 0.7884 -0.0303 0.1010 -0.0040 -0.0036 0.0001 0.0053 -0.0002 0.0000 0.0203 -0.0089 42. (1.97395) BD ( 1) C 8- C 9 ( 50.22%) 0.7086* C 8 s( 35.97%)p 1.78( 63.97%)d 0.00( 0.06%) 0.0000 0.5996 -0.0098 0.0003 0.7945 0.0147 0.0847 -0.0332 -0.0038 0.0000 0.0084 -0.0002 -0.0001 0.0171 -0.0159 ( 49.78%) 0.7056* C 9 s( 35.68%)p 1.80( 64.26%)d 0.00( 0.06%) 0.0000 0.5972 -0.0120 0.0002 -0.7937 -0.0120 -0.1056 -0.0365 0.0040 0.0001 0.0009 -0.0002 0.0000 0.0194 -0.0158 43. (1.97858) BD ( 1) C 8- H 11 ( 63.99%) 0.7999* C 8 s( 29.75%)p 2.36( 70.18%)d 0.00( 0.07%) 0.0000 0.5453 0.0135 -0.0021 -0.3292 0.0088 -0.7702 0.0088 0.0030 0.0000 0.0162 -0.0001 -0.0002 -0.0134 -0.0155 ( 36.01%) 0.6001* H 11 s(100.00%) 1.0000 0.0027 44. (1.97942) BD ( 1) C 9- H 10 ( 64.57%) 0.8036* C 9 s( 30.69%)p 2.26( 69.24%)d 0.00( 0.07%) 0.0000 0.5538 0.0146 -0.0015 0.5046 -0.0114 -0.6616 0.0056 -0.0012 0.0000 -0.0202 -0.0001 0.0000 -0.0045 -0.0155 ( 35.43%) 0.5952* H 10 s(100.00%) 1.0000 0.0038 45. (1.99542) BD ( 1) N 12- O 13 ( 48.67%) 0.6976* N 12 s( 31.58%)p 2.16( 68.31%)d 0.00( 0.11%) 0.0000 0.5614 -0.0261 -0.0039 -0.3337 -0.0389 -0.7542 -0.0381 0.0029 0.0002 0.0200 0.0000 -0.0002 -0.0229 -0.0140 ( 51.33%) 0.7165* O 13 s( 24.77%)p 3.02( 74.91%)d 0.01( 0.32%) 0.0000 0.4968 -0.0291 -0.0005 0.2988 -0.0006 0.8121 -0.0179 -0.0026 0.0000 0.0334 -0.0001 -0.0003 -0.0376 -0.0263 46. (1.99548) BD ( 1) N 12- O 14 ( 48.68%) 0.6977* N 12 s( 31.54%)p 2.17( 68.35%)d 0.00( 0.11%) 0.0000 0.5610 -0.0259 -0.0040 -0.5127 -0.0474 0.6462 0.0271 0.0011 0.0002 -0.0286 0.0000 0.0001 -0.0103 -0.0140 ( 51.32%) 0.7164* O 14 s( 24.71%)p 3.03( 74.97%)d 0.01( 0.32%) 0.0000 0.4963 -0.0284 -0.0005 0.4932 -0.0049 -0.7114 0.0169 -0.0011 0.0000 -0.0476 -0.0001 0.0001 -0.0166 -0.0264 47. (1.99209) BD ( 1) O 13- O 14 ( 49.82%) 0.7058* O 13 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 -0.0044 -0.0001 -0.0016 0.0000 -0.9988 -0.0190 -0.0002 -0.0209 -0.0390 0.0000 0.0003 ( 50.18%) 0.7084* O 14 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0045 0.0001 0.0016 0.0000 0.9988 0.0187 -0.0001 0.0300 -0.0323 0.0002 -0.0001 ---------------- non-Lewis ---------------------------------------------------- 48. (0.05463) BD*( 1) C 1- C 2 ( 49.13%) 0.7009* C 1 s( 26.77%)p 2.73( 73.16%)d 0.00( 0.07%) 0.0000 -0.5174 0.0016 0.0025 0.7818 0.0003 0.3448 0.0055 0.0378 0.0006 -0.0167 -0.0009 -0.0005 -0.0168 0.0120 ( 50.87%) -0.7133* C 2 s( 36.22%)p 1.76( 63.72%)d 0.00( 0.06%) 0.0000 -0.6013 -0.0247 0.0034 -0.7272 0.0078 -0.3279 0.0242 -0.0133 0.0003 -0.0207 -0.0011 -0.0005 -0.0087 0.0082 49. (0.00394) BD*( 1) C 1- H 19 ( 36.64%) 0.6053* C 1 s( 24.57%)p 3.07( 75.35%)d 0.00( 0.07%) 0.0000 -0.4957 0.0008 -0.0005 -0.5672 -0.0045 0.4957 -0.0103 0.4312 -0.0026 0.0173 0.0139 -0.0156 0.0006 0.0037 ( 63.36%) -0.7960* H 19 s(100.00%) -1.0000 -0.0004 50. (0.00640) BD*( 1) C 1- H 20 ( 38.34%) 0.6192* C 1 s( 24.79%)p 3.03( 75.13%)d 0.00( 0.08%) 0.0000 -0.4979 0.0010 -0.0007 0.0044 -0.0176 -0.7942 -0.0010 0.3467 0.0027 0.0025 -0.0023 0.0182 0.0203 0.0088 ( 61.66%) -0.7852* H 20 s(100.00%) -1.0000 -0.0009 51. (0.00534) BD*( 1) C 1- H 21 ( 37.17%) 0.6097* C 1 s( 23.83%)p 3.19( 76.09%)d 0.00( 0.08%) 0.0000 -0.4882 -0.0005 -0.0009 -0.2568 -0.0119 -0.0584 -0.0039 -0.8315 0.0021 -0.0015 -0.0101 -0.0020 -0.0015 -0.0263 ( 62.83%) -0.7926* H 21 s(100.00%) -1.0000 -0.0003 52. (0.08273) BD*( 1) C 2- N 3 ( 63.81%) 0.7988* C 2 s( 30.64%)p 2.26( 69.23%)d 0.00( 0.13%) 0.0000 0.5535 -0.0045 0.0041 -0.6753 -0.0171 0.4855 0.0146 -0.0042 -0.0010 -0.0321 0.0001 -0.0002 0.0063 -0.0158 ( 36.19%) -0.6015* N 3 s( 36.56%)p 1.73( 63.38%)d 0.00( 0.06%) 0.0000 0.6046 -0.0021 0.0017 0.5930 0.0116 -0.5310 0.0073 0.0042 -0.0005 -0.0185 0.0003 -0.0003 0.0022 -0.0161 53. (0.01398) BD*( 1) C 2- O 18 ( 65.39%) 0.8086* C 2 s( 32.93%)p 2.03( 66.92%)d 0.00( 0.15%) 0.0000 0.5730 -0.0317 0.0032 -0.1105 -0.0021 -0.8053 -0.0615 -0.0684 0.0019 0.0116 0.0006 0.0032 -0.0338 -0.0160 ( 34.61%) -0.5883* O 18 s( 41.15%)p 1.42( 58.53%)d 0.01( 0.32%) 0.0000 0.6413 -0.0140 0.0019 0.0765 -0.0018 0.7584 -0.0113 -0.0641 0.0008 0.0089 -0.0003 -0.0032 -0.0491 -0.0261 54. (0.25204) BD*( 2) C 2- O 18 ( 68.91%) 0.8301* C 2 s( 0.11%)p99.99( 99.64%)d 2.15( 0.24%) 0.0000 0.0336 -0.0022 0.0002 -0.0201 0.0010 -0.0575 -0.0055 0.9956 -0.0391 0.0007 -0.0075 -0.0488 -0.0020 -0.0015 ( 31.09%) -0.5576* O 18 s( 0.18%)p99.99( 99.54%)d 1.57( 0.28%) 0.0000 0.0425 0.0000 -0.0002 0.0007 0.0003 0.0482 -0.0005 0.9964 -0.0120 0.0003 0.0047 0.0528 -0.0030 -0.0015 55. (0.02754) BD*( 1) N 3- C 4 ( 38.45%) 0.6201* N 3 s( 37.02%)p 1.70( 62.92%)d 0.00( 0.06%) 0.0000 -0.6084 0.0043 -0.0015 0.7744 0.0035 0.1716 -0.0074 -0.0051 -0.0003 -0.0069 0.0005 0.0002 -0.0162 0.0174 ( 61.55%) -0.7846* C 4 s( 28.24%)p 2.54( 71.66%)d 0.00( 0.10%) 0.0000 -0.5310 0.0204 0.0008 -0.8366 -0.0218 -0.1268 -0.0111 0.0044 0.0004 -0.0095 0.0002 0.0000 -0.0244 0.0181 56. (0.01525) BD*( 1) N 3- H 17 ( 28.51%) 0.5340* N 3 s( 26.31%)p 2.80( 73.61%)d 0.00( 0.08%) 0.0000 -0.5129 -0.0021 0.0032 -0.2193 -0.0072 -0.8294 -0.0050 -0.0055 0.0003 -0.0103 -0.0001 -0.0003 0.0186 0.0193 ( 71.49%) -0.8455* H 17 s(100.00%) -1.0000 -0.0055 57. (0.01981) BD*( 1) C 4- C 5 ( 48.86%) 0.6990* C 4 s( 35.12%)p 1.85( 64.83%)d 0.00( 0.05%) 0.0000 -0.5926 -0.0037 -0.0002 0.4750 -0.0205 -0.6498 -0.0052 -0.0007 0.0001 0.0161 0.0000 0.0000 0.0083 0.0128 ( 51.14%) -0.7152* C 5 s( 34.68%)p 1.88( 65.25%)d 0.00( 0.07%) 0.0000 -0.5889 0.0060 -0.0022 -0.5128 -0.0234 0.6236 -0.0061 0.0010 0.0001 0.0198 0.0001 0.0000 0.0053 0.0168 58. (0.02231) BD*( 1) C 4- C 9 ( 48.29%) 0.6949* C 4 s( 36.50%)p 1.74( 63.46%)d 0.00( 0.04%) 0.0000 0.6041 0.0082 0.0000 -0.2701 0.0170 -0.7492 -0.0001 0.0032 -0.0001 0.0104 -0.0001 -0.0001 -0.0131 -0.0120 ( 51.71%) -0.7191* C 9 s( 33.56%)p 1.98( 66.37%)d 0.00( 0.07%) 0.0000 0.5792 -0.0071 0.0020 0.3369 0.0262 0.7413 -0.0006 -0.0025 -0.0001 0.0144 -0.0001 -0.0001 -0.0157 -0.0169 59. (0.37782) BD*( 2) C 4- C 9 ( 51.67%) 0.7188* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0003 0.0000 0.0048 -0.0003 0.0025 0.0001 0.9997 -0.0136 -0.0001 -0.0130 -0.0119 0.0000 0.0002 ( 48.33%) -0.6952* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0003 0.0001 0.0000 0.0047 0.0000 0.0015 0.0000 0.9997 -0.0062 0.0001 -0.0068 0.0218 -0.0001 0.0000 60. (0.01251) BD*( 1) C 5- C 6 ( 49.90%) 0.7064* C 5 s( 36.36%)p 1.75( 63.58%)d 0.00( 0.06%) 0.0000 0.6029 -0.0100 0.0009 -0.7923 -0.0171 -0.0824 0.0316 0.0039 0.0000 0.0072 -0.0002 -0.0001 0.0172 -0.0158 ( 50.10%) -0.7078* C 6 s( 35.84%)p 1.79( 64.10%)d 0.00( 0.06%) 0.0000 0.5985 -0.0130 -0.0005 0.7909 0.0096 0.1182 0.0367 -0.0037 -0.0001 0.0009 -0.0002 0.0000 0.0191 -0.0162 61. (0.30202) BD*( 2) C 5- C 6 ( 46.37%) 0.6810* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0001 0.0001 0.0000 0.0047 0.0001 0.0022 0.0000 0.9997 -0.0102 -0.0001 -0.0150 -0.0136 0.0000 0.0002 ( 53.63%) -0.7323* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0001 0.0000 0.0000 0.0045 0.0001 0.0021 0.0000 0.9997 -0.0081 0.0000 0.0223 -0.0091 0.0001 -0.0001 62. (0.01256) BD*( 1) C 5- H 16 ( 37.92%) 0.6158* C 5 s( 28.86%)p 2.46( 71.07%)d 0.00( 0.07%) 0.0000 -0.5370 -0.0130 0.0025 -0.3282 0.0162 -0.7763 0.0033 0.0032 0.0000 -0.0160 0.0001 0.0002 0.0148 0.0162 ( 62.08%) -0.7879* H 16 s(100.00%) -1.0000 -0.0013 63. (0.02160) BD*( 1) C 6- C 7 ( 50.94%) 0.7137* C 6 s( 34.19%)p 1.92( 65.74%)d 0.00( 0.07%) 0.0000 -0.5847 0.0056 -0.0030 0.3319 0.0258 0.7393 -0.0031 -0.0031 -0.0001 -0.0137 0.0001 0.0002 0.0155 0.0171 ( 49.06%) -0.7004* C 7 s( 37.27%)p 1.68( 62.69%)d 0.00( 0.05%) 0.0000 -0.6105 0.0020 0.0010 -0.2592 0.0166 -0.7479 -0.0090 0.0027 0.0000 -0.0093 0.0000 0.0001 0.0146 0.0125 64. (0.01388) BD*( 1) C 6- H 15 ( 36.02%) 0.6002* C 6 s( 29.89%)p 2.34( 70.04%)d 0.00( 0.07%) 0.0000 -0.5466 -0.0141 0.0020 0.5122 -0.0096 -0.6617 0.0089 -0.0009 0.0000 0.0206 0.0001 0.0000 0.0040 0.0155 ( 63.98%) -0.7999* H 15 s(100.00%) -1.0000 -0.0026 65. (0.02171) BD*( 1) C 7- C 8 ( 48.85%) 0.6989* C 7 s( 37.52%)p 1.66( 62.43%)d 0.00( 0.05%) 0.0000 0.6125 -0.0015 -0.0009 0.4431 -0.0148 -0.6539 -0.0134 -0.0005 0.0001 -0.0154 0.0000 0.0000 -0.0077 -0.0124 ( 51.15%) -0.7152* C 8 s( 34.20%)p 1.92( 65.72%)d 0.00( 0.07%) 0.0000 0.5848 -0.0081 0.0023 -0.5085 -0.0238 0.6309 -0.0074 0.0011 0.0001 -0.0200 -0.0001 0.0000 -0.0065 -0.0169 66. (0.39246) BD*( 2) C 7- C 8 ( 43.81%) 0.6619* C 7 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 -0.0044 0.0000 -0.0021 0.0000 -0.9999 0.0080 0.0000 -0.0079 0.0087 -0.0001 0.0000 ( 56.19%) -0.7496* C 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.0045 -0.0001 -0.0020 0.0000 -0.9997 -0.0008 -0.0001 0.0036 -0.0240 0.0001 0.0001 67. (0.10073) BD*( 1) C 7- N 12 ( 62.17%) 0.7885* C 7 s( 25.11%)p 2.98( 74.75%)d 0.01( 0.14%) 0.0000 0.5010 -0.0055 0.0022 -0.8573 -0.0025 -0.1117 -0.0010 0.0040 0.0000 0.0081 -0.0003 0.0000 0.0309 -0.0197 ( 37.83%) -0.6151* N 12 s( 36.67%)p 1.73( 63.28%)d 0.00( 0.05%) 0.0000 0.6043 0.0397 0.0037 0.7884 -0.0303 0.1010 -0.0040 -0.0036 0.0001 0.0053 -0.0002 0.0000 0.0203 -0.0089 68. (0.01380) BD*( 1) C 8- C 9 ( 49.78%) 0.7056* C 8 s( 35.97%)p 1.78( 63.97%)d 0.00( 0.06%) 0.0000 -0.5996 0.0098 -0.0003 -0.7945 -0.0147 -0.0847 0.0332 0.0038 0.0000 -0.0084 0.0002 0.0001 -0.0171 0.0159 ( 50.22%) -0.7086* C 9 s( 35.68%)p 1.80( 64.26%)d 0.00( 0.06%) 0.0000 -0.5972 0.0120 -0.0002 0.7937 0.0120 0.1056 0.0365 -0.0040 -0.0001 -0.0009 0.0002 0.0000 -0.0194 0.0158 69. (0.01383) BD*( 1) C 8- H 11 ( 36.01%) 0.6001* C 8 s( 29.75%)p 2.36( 70.18%)d 0.00( 0.07%) 0.0000 -0.5453 -0.0135 0.0021 0.3292 -0.0088 0.7702 -0.0088 -0.0030 0.0000 -0.0162 0.0001 0.0002 0.0134 0.0155 ( 63.99%) -0.7999* H 11 s(100.00%) -1.0000 -0.0027 70. (0.01761) BD*( 1) C 9- H 10 ( 35.43%) 0.5952* C 9 s( 30.69%)p 2.26( 69.24%)d 0.00( 0.07%) 0.0000 -0.5538 -0.0146 0.0015 -0.5046 0.0114 0.6616 -0.0056 0.0012 0.0000 0.0202 0.0001 0.0000 0.0045 0.0155 ( 64.57%) -0.8036* H 10 s(100.00%) -1.0000 -0.0038 71. (0.05705) BD*( 1) N 12- O 13 ( 51.33%) 0.7165* N 12 s( 31.58%)p 2.16( 68.31%)d 0.00( 0.11%) 0.0000 0.5614 -0.0261 -0.0039 -0.3337 -0.0389 -0.7542 -0.0381 0.0029 0.0002 0.0200 0.0000 -0.0002 -0.0229 -0.0140 ( 48.67%) -0.6976* O 13 s( 24.77%)p 3.02( 74.91%)d 0.01( 0.32%) 0.0000 0.4968 -0.0291 -0.0005 0.2988 -0.0006 0.8121 -0.0179 -0.0026 0.0000 0.0334 -0.0001 -0.0003 -0.0376 -0.0263 72. (0.05765) BD*( 1) N 12- O 14 ( 51.32%) 0.7164* N 12 s( 31.54%)p 2.17( 68.35%)d 0.00( 0.11%) 0.0000 0.5610 -0.0259 -0.0040 -0.5127 -0.0474 0.6462 0.0271 0.0011 0.0002 -0.0286 0.0000 0.0001 -0.0103 -0.0140 ( 48.68%) -0.6977* O 14 s( 24.71%)p 3.03( 74.97%)d 0.01( 0.32%) 0.0000 0.4963 -0.0284 -0.0005 0.4932 -0.0049 -0.7114 0.0169 -0.0011 0.0000 -0.0476 -0.0001 0.0001 -0.0166 -0.0264 73. (0.91071) BD*( 1) O 13- O 14 ( 50.18%) 0.7084* O 13 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 -0.0044 -0.0001 -0.0016 0.0000 -0.9988 -0.0190 -0.0002 -0.0209 -0.0390 0.0000 0.0003 ( 49.82%) -0.7058* O 14 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0045 0.0001 0.0016 0.0000 0.9988 0.0187 -0.0001 0.0300 -0.0323 0.0002 -0.0001 74. (0.00173) RY ( 1) C 1 s( 2.74%)p34.81( 95.30%)d 0.72( 1.96%) 0.0000 -0.0039 0.1654 0.0016 0.0085 0.4875 -0.0084 -0.8456 -0.0033 0.0107 0.1310 -0.0113 0.0235 -0.0402 0.0114 75. (0.00065) RY ( 2) C 1 s( 33.59%)p 1.42( 47.57%)d 0.56( 18.84%) 0.0000 -0.0094 0.5788 0.0284 -0.0084 0.5409 0.0031 0.3792 -0.0026 0.1981 -0.1990 -0.0290 -0.0069 0.3828 0.0370 76. (0.00042) RY ( 3) C 1 s( 0.55%)p99.99( 64.58%)d63.92( 34.87%) 0.0000 -0.0037 0.0737 -0.0041 -0.0022 0.1466 -0.0015 0.0909 -0.0126 -0.7848 -0.0028 0.4905 0.2998 0.0259 0.1325 77. (0.00010) RY ( 4) C 1 s( 0.64%)p48.57( 31.24%)d99.99( 68.12%) 0.0000 0.0057 0.0797 0.0063 0.0074 -0.2387 0.0020 -0.1129 -0.0177 0.4922 0.1061 0.7670 0.0506 0.1658 0.2272 78. (0.00008) RY ( 5) C 1 s( 3.03%)p10.48( 31.75%)d21.53( 65.22%) 79. (0.00003) RY ( 6) C 1 s( 63.25%)p 0.24( 15.03%)d 0.34( 21.72%) 80. (0.00002) RY ( 7) C 1 s( 3.83%)p 0.53( 2.03%)d24.59( 94.14%) 81. (0.00000) RY ( 8) C 1 s( 47.83%)p 0.07( 3.56%)d 1.02( 48.61%) 82. (0.00000) RY ( 9) C 1 s( 34.56%)p 0.21( 7.16%)d 1.69( 58.28%) 83. (0.00000) RY (10) C 1 s( 10.01%)p 0.21( 2.06%)d 8.78( 87.93%) 84. (0.01629) RY ( 1) C 2 s( 11.87%)p 7.40( 87.84%)d 0.02( 0.29%) 0.0000 0.0421 0.3381 0.0513 0.0114 0.1382 -0.0539 0.9253 0.0017 0.0043 -0.0220 -0.0043 0.0057 -0.0431 -0.0222 85. (0.00785) RY ( 2) C 2 s( 2.95%)p21.20( 62.58%)d11.68( 34.47%) 0.0000 0.0069 0.1565 -0.0706 -0.0333 0.7758 0.0173 -0.1500 -0.0016 0.0030 0.5809 0.0086 -0.0073 0.0833 0.0110 86. (0.00382) RY ( 3) C 2 s( 0.02%)p99.99( 22.83%)d99.99( 77.15%) 0.0000 0.0001 0.0094 -0.0087 -0.0027 -0.0161 -0.0001 -0.0077 0.0593 0.4738 0.0259 -0.1833 0.8585 0.0052 0.0156 87. (0.00208) RY ( 4) C 2 s( 3.59%)p10.18( 36.52%)d16.70( 59.89%) 0.0000 -0.0038 0.1893 -0.0049 -0.0273 -0.6014 -0.0100 0.0512 -0.0012 -0.0098 0.7238 0.0196 -0.0270 0.2717 0.0093 88. (0.00111) RY ( 5) C 2 s( 7.41%)p 6.09( 45.19%)d 6.39( 47.40%) 0.0000 0.0016 0.2552 -0.0948 -0.0060 -0.0047 -0.0112 -0.0824 0.0188 0.6667 -0.1298 0.6156 -0.2406 0.1237 0.0709 89. (0.00086) RY ( 6) C 2 s( 29.24%)p 0.25( 7.42%)d 2.17( 63.34%) 0.0000 0.0049 0.5153 -0.1639 -0.0087 0.0380 -0.0372 -0.1640 -0.0071 -0.2107 -0.3437 -0.2156 0.0688 0.6812 0.0024 90. (0.00023) RY ( 7) C 2 s( 47.34%)p 0.18( 8.64%)d 0.93( 44.01%) 0.0000 -0.0128 0.6362 -0.2618 -0.0174 -0.1212 0.0112 -0.2275 -0.0031 -0.1399 -0.0064 -0.0380 0.0583 -0.6564 0.0657 91. (0.00019) RY ( 8) C 2 s( 96.02%)p 0.03( 3.04%)d 0.01( 0.94%) 0.0000 -0.0082 0.2933 0.9350 -0.0041 0.0179 0.0020 -0.1652 -0.0004 0.0522 -0.0241 -0.0604 -0.0349 -0.0489 -0.0395 92. (0.00014) RY ( 9) C 2 s( 1.03%)p25.45( 26.25%)d70.51( 72.72%) 0.0000 0.0005 -0.0130 0.1007 0.0002 0.0151 -0.0019 0.0031 0.0069 -0.5121 -0.0148 0.7278 0.4383 0.0541 0.0464 93. (0.00000) RY (10) C 2 s( 0.62%)p 0.28( 0.17%)d99.99( 99.21%) 94. (0.00302) RY ( 1) N 3 s( 10.62%)p 7.92( 84.08%)d 0.50( 5.30%) 0.0000 0.0144 0.3253 0.0124 0.0001 -0.2450 -0.0076 -0.8819 -0.0007 -0.0553 0.1100 0.0065 0.0008 -0.2007 0.0243 95. (0.00216) RY ( 2) N 3 s( 0.10%)p99.99( 91.54%)d84.84( 8.36%) 0.0000 -0.0004 0.0313 -0.0028 -0.0001 -0.0906 0.0011 0.0883 -0.0094 -0.9483 -0.0468 0.2546 0.1276 0.0177 0.0000 96. (0.00180) RY ( 3) N 3 s( 12.66%)p 6.09( 77.14%)d 0.81( 10.20%) 0.0000 0.0052 0.3557 0.0048 0.0052 -0.8177 0.0061 0.2984 0.0003 0.1167 -0.3044 -0.0529 -0.0225 0.0677 0.0383 97. (0.00039) RY ( 4) N 3 s( 0.06%)p58.17( 3.59%)d99.99( 96.34%) 0.0000 0.0003 0.0248 -0.0008 -0.0001 -0.0073 0.0004 0.0023 -0.0031 0.1894 0.0011 0.8972 -0.3977 0.0155 0.0064 98. (0.00029) RY ( 5) N 3 s( 43.90%)p 0.19( 8.19%)d 1.09( 47.91%) 0.0000 0.0016 0.6621 -0.0253 0.0083 0.2816 0.0066 0.0500 -0.0003 -0.0003 0.2246 -0.0166 0.0264 0.6443 0.1124 99. (0.00009) RY ( 6) N 3 s( 26.17%)p 0.71( 18.56%)d 2.11( 55.26%) 100. (0.00004) RY ( 7) N 3 s( 22.50%)p 0.42( 9.35%)d 3.03( 68.15%) 101. (0.00001) RY ( 8) N 3 s( 37.63%)p 0.07( 2.57%)d 1.59( 59.81%) 102. (0.00001) RY ( 9) N 3 s( 17.54%)p 0.25( 4.41%)d 4.45( 78.05%) 103. (0.00000) RY (10) N 3 s( 28.93%)p 0.02( 0.67%)d 2.43( 70.40%) 104. (0.00638) RY ( 1) C 4 s( 0.06%)p99.99( 95.44%)d75.29( 4.50%) 0.0000 -0.0055 0.0238 -0.0018 0.0075 0.4148 -0.0006 -0.8845 0.0002 0.0038 -0.2115 0.0041 0.0024 0.0089 0.0118 105. (0.00362) RY ( 2) C 4 s( 3.20%)p26.71( 85.57%)d 3.50( 11.22%) 0.0000 -0.0304 0.1759 0.0135 0.0076 0.8332 -0.0017 0.4019 0.0002 -0.0017 -0.0377 0.0076 0.0011 -0.3308 0.0363 106. (0.00202) RY ( 3) C 4 s( 0.01%)p 1.00( 36.21%)d 1.76( 63.78%) 0.0000 -0.0002 0.0098 0.0010 0.0001 0.0029 0.0000 -0.0033 -0.0212 -0.6013 -0.0074 -0.7486 -0.2782 -0.0048 0.0068 107. (0.00075) RY ( 4) C 4 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 0.0000 0.0000 0.0023 0.0004 0.0001 -0.0005 0.0001 -0.0003 0.0065 -0.0576 0.0039 -0.3069 0.9499 -0.0046 -0.0008 108. (0.00041) RY ( 5) C 4 s( 80.70%)p 0.10( 8.47%)d 0.13( 10.84%) 0.0000 0.0165 0.8964 0.0561 0.0304 -0.2729 0.0086 -0.0923 -0.0003 0.0254 -0.0546 -0.0045 -0.0034 -0.3027 0.1172 109. (0.00024) RY ( 6) C 4 s( 0.33%)p99.99( 63.18%)d99.99( 36.49%) 0.0000 0.0002 -0.0401 0.0407 0.0002 0.0022 0.0002 -0.0013 0.0016 0.7949 0.0054 -0.5863 -0.1414 -0.0337 0.0077 110. (0.00019) RY ( 7) C 4 s( 35.08%)p 0.12( 4.21%)d 1.73( 60.70%) 0.0000 0.0047 -0.2786 0.5227 0.0088 -0.1069 0.0116 -0.1684 -0.0002 -0.0462 0.4341 0.0335 0.0035 -0.6447 0.0436 111. (0.00010) RY ( 8) C 4 s( 19.47%)p 0.20( 3.80%)d 3.94( 76.73%) 0.0000 0.0034 -0.1625 0.4103 0.0123 -0.1439 -0.0145 0.1290 0.0000 -0.0163 -0.8541 0.0169 0.0073 -0.1841 -0.0591 112. (0.00002) RY ( 9) C 4 s( 60.11%)p 0.05( 2.80%)d 0.62( 37.09%) 113. (0.00000) RY (10) C 4 s( 1.17%)p 0.06( 0.07%)d84.16( 98.76%) 114. (0.00440) RY ( 1) C 5 s( 0.06%)p99.99( 93.51%)d99.99( 6.43%) 0.0000 0.0140 0.0183 -0.0102 -0.0112 -0.4780 -0.0264 -0.8401 0.0002 0.0030 0.1940 0.0002 -0.0014 -0.1609 -0.0277 115. (0.00219) RY ( 2) C 5 s( 0.52%)p99.99( 96.79%)d 5.23( 2.69%) 0.0000 -0.0140 0.0578 0.0402 0.0246 -0.8616 -0.0161 0.4739 0.0000 0.0017 -0.1416 0.0018 0.0000 -0.0828 0.0072 116. (0.00056) RY ( 3) C 5 s( 0.00%)p 1.00( 7.44%)d12.44( 92.56%) 0.0000 0.0000 0.0006 0.0002 0.0000 -0.0017 -0.0001 -0.0001 -0.0105 -0.2726 -0.0005 -0.8750 0.3998 -0.0057 0.0052 117. (0.00048) RY ( 4) C 5 s( 0.00%)p 1.00( 85.58%)d 0.17( 14.42%) 0.0000 0.0000 0.0004 -0.0004 0.0000 0.0027 0.0000 0.0018 0.0023 0.9251 -0.0022 -0.3525 -0.1409 -0.0024 0.0031 118. (0.00023) RY ( 5) C 5 s( 99.01%)p 0.00( 0.45%)d 0.01( 0.54%) 0.0000 0.0041 0.9454 0.3104 -0.0093 0.0646 -0.0126 -0.0077 -0.0001 -0.0007 0.0570 0.0003 -0.0017 0.0000 0.0469 119. (0.00009) RY ( 6) C 5 s( 15.98%)p 0.16( 2.58%)d 5.10( 81.44%) 120. (0.00004) RY ( 7) C 5 s( 83.79%)p 0.01( 1.00%)d 0.18( 15.21%) 121. (0.00002) RY ( 8) C 5 s( 0.15%)p37.80( 5.78%)d99.99( 94.06%) 122. (0.00001) RY ( 9) C 5 s( 0.00%)p 1.00( 7.01%)d13.26( 92.98%) 123. (0.00000) RY (10) C 5 s( 0.59%)p 0.00( 0.00%)d99.99( 99.41%) 124. (0.00488) RY ( 1) C 6 s( 0.09%)p99.99( 96.93%)d34.98( 2.99%) 0.0000 -0.0112 0.0114 0.0245 -0.0066 -0.8710 0.0286 0.4580 0.0000 0.0028 0.1695 -0.0005 -0.0007 0.0248 0.0231 125. (0.00341) RY ( 2) C 6 s( 0.10%)p99.99( 96.94%)d28.64( 2.96%) 0.0000 0.0136 0.0259 -0.0134 0.0344 -0.4834 0.0049 -0.8570 -0.0001 0.0035 -0.1697 0.0001 0.0008 0.0268 -0.0090 126. (0.00084) RY ( 3) C 6 s( 0.00%)p 1.00( 28.36%)d 2.53( 71.64%) 0.0000 0.0000 0.0019 0.0009 0.0001 0.0024 0.0000 0.0009 0.0134 0.5324 -0.0042 -0.6352 -0.5593 -0.0018 0.0069 127. (0.00053) RY ( 4) C 6 s( 0.00%)p 1.00( 66.21%)d 0.51( 33.79%) 0.0000 0.0000 0.0010 0.0006 0.0000 -0.0032 0.0000 -0.0014 0.0049 -0.8137 -0.0021 -0.5662 -0.1312 -0.0020 0.0048 128. (0.00023) RY ( 5) C 6 s( 75.79%)p 0.00( 0.13%)d 0.32( 24.07%) 0.0000 0.0045 0.8459 0.2058 0.0237 0.0146 -0.0018 -0.0237 -0.0001 -0.0003 0.1192 0.0036 -0.0001 -0.4749 0.0306 129. (0.00009) RY ( 6) C 6 s( 26.35%)p 0.01( 0.39%)d 2.78( 73.25%) 130. (0.00004) RY ( 7) C 6 s( 0.58%)p 9.39( 5.43%)d99.99( 93.99%) 131. (0.00004) RY ( 8) C 6 s( 94.93%)p 0.00( 0.30%)d 0.05( 4.77%) 132. (0.00001) RY ( 9) C 6 s( 0.00%)p 1.00( 5.48%)d17.23( 94.52%) 133. (0.00000) RY (10) C 6 s( 2.24%)p 0.00( 0.01%)d43.70( 97.76%) 134. (0.00742) RY ( 1) C 7 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 0.0000 0.0013 0.0033 0.0011 0.0022 -0.0907 -0.0141 0.9919 0.0000 -0.0013 -0.0804 -0.0001 0.0007 0.0346 -0.0014 135. (0.00523) RY ( 2) C 7 s( 0.85%)p99.99( 89.80%)d11.00( 9.35%) 0.0000 -0.0174 0.0837 0.0344 -0.0198 -0.9438 -0.0025 -0.0831 0.0002 0.0042 -0.0822 0.0020 -0.0001 -0.2905 0.0482 136. (0.00107) RY ( 3) C 7 s( 0.00%)p 1.00( 84.98%)d 0.18( 15.02%) 0.0000 0.0000 0.0004 -0.0001 0.0000 0.0040 0.0000 0.0015 0.0106 0.9218 -0.0007 -0.3871 0.0201 -0.0021 0.0029 137. (0.00088) RY ( 4) C 7 s( 94.82%)p 0.02( 1.75%)d 0.04( 3.43%) 0.0000 0.0111 0.9735 -0.0179 -0.0079 0.1319 -0.0003 0.0088 0.0000 -0.0011 -0.0527 0.0014 -0.0026 -0.1155 0.1346 138. (0.00079) RY ( 5) C 7 s( 0.00%)p 1.00( 0.71%)d99.99( 99.29%) 0.0000 0.0000 0.0029 -0.0002 0.0000 0.0000 0.0000 -0.0003 0.0091 -0.0835 0.0045 -0.1474 0.9855 -0.0034 -0.0020 139. (0.00040) RY ( 6) C 7 s( 0.04%)p19.58( 0.79%)d99.99( 99.17%) 0.0000 0.0005 0.0195 -0.0047 0.0018 -0.0063 -0.0193 0.0862 0.0000 0.0003 0.9586 0.0004 -0.0053 -0.2698 0.0029 140. (0.00035) RY ( 7) C 7 s( 0.00%)p 1.00( 14.33%)d 5.98( 85.67%) 0.0000 0.0000 -0.0009 0.0010 0.0000 -0.0017 0.0000 -0.0005 0.0026 -0.3785 -0.0017 -0.9101 -0.1683 -0.0045 0.0073 141. (0.00013) RY ( 8) C 7 s( 18.04%)p 0.43( 7.73%)d 4.12( 74.24%) 0.0000 0.0063 -0.1393 0.4011 -0.0265 0.2744 -0.0037 0.0353 0.0001 -0.0011 -0.2302 0.0050 -0.0007 -0.8301 -0.0148 142. (0.00003) RY ( 9) C 7 s( 84.34%)p 0.01( 0.71%)d 0.18( 14.94%) 143. (0.00001) RY (10) C 7 s( 2.01%)p 0.06( 0.11%)d48.60( 97.87%) 144. (0.00488) RY ( 1) C 8 s( 0.12%)p99.99( 96.39%)d28.48( 3.49%) 0.0000 -0.0130 0.0211 0.0247 -0.0051 -0.6612 -0.0283 -0.7252 0.0001 0.0044 -0.1504 -0.0003 0.0011 0.1074 0.0268 145. (0.00319) RY ( 2) C 8 s( 0.05%)p99.99( 97.30%)d49.09( 2.65%) 0.0000 -0.0116 0.0089 0.0180 -0.0312 0.7485 0.0022 -0.6417 0.0001 -0.0022 -0.1554 0.0005 0.0007 0.0473 0.0099 146. (0.00102) RY ( 3) C 8 s( 0.00%)p 1.00( 37.66%)d 1.66( 62.34%) 0.0000 0.0000 0.0002 -0.0002 0.0000 -0.0032 0.0000 -0.0013 0.0117 -0.6136 0.0002 0.7014 -0.3624 0.0041 -0.0041 147. (0.00041) RY ( 4) C 8 s( 0.00%)p 1.00( 56.33%)d 0.78( 43.67%) 0.0000 0.0000 0.0019 0.0010 0.0000 -0.0031 0.0000 -0.0013 -0.0016 -0.7505 -0.0014 -0.6607 -0.0082 -0.0032 0.0052 148. (0.00023) RY ( 5) C 8 s( 87.56%)p 0.00( 0.12%)d 0.14( 12.32%) 0.0000 0.0047 0.8984 0.2616 0.0165 -0.0058 0.0128 0.0261 -0.0001 0.0015 -0.1502 0.0035 0.0002 -0.3136 0.0478 149. (0.00012) RY ( 6) C 8 s( 12.95%)p 0.08( 1.08%)d 6.64( 85.97%) 0.0000 -0.0017 0.2329 0.2743 -0.0212 0.0335 0.0169 -0.0947 0.0000 0.0006 0.7638 -0.0035 -0.0016 0.5250 0.0251 150. (0.00004) RY ( 7) C 8 s( 3.13%)p 1.55( 4.84%)d29.38( 92.02%) 151. (0.00004) RY ( 8) C 8 s( 94.43%)p 0.00( 0.37%)d 0.06( 5.20%) 152. (0.00001) RY ( 9) C 8 s( 0.00%)p 1.00( 6.06%)d15.49( 93.94%) 153. (0.00000) RY (10) C 8 s( 1.83%)p 0.01( 0.02%)d53.58( 98.14%) 154. (0.00421) RY ( 1) C 9 s( 0.13%)p99.99( 94.12%)d44.79( 5.75%) 0.0000 0.0127 0.0279 -0.0186 -0.0144 -0.7088 0.0261 0.6618 0.0001 -0.0002 -0.2372 0.0003 0.0008 -0.0257 -0.0241 155. (0.00298) RY ( 2) C 9 s( 0.10%)p99.99( 98.53%)d13.67( 1.37%) 0.0000 -0.0118 0.0266 0.0126 0.0305 -0.6953 0.0168 -0.7075 -0.0001 0.0031 0.1095 0.0000 -0.0007 -0.0415 0.0057 156. (0.00071) RY ( 3) C 9 s( 0.00%)p 1.00( 82.69%)d 0.21( 17.30%) 0.0000 0.0000 0.0018 0.0023 0.0000 0.0019 0.0000 0.0024 -0.0010 0.9094 0.0026 0.1971 0.3663 -0.0017 -0.0038 157. (0.00044) RY ( 4) C 9 s( 0.00%)p 1.00( 13.09%)d 6.64( 86.91%) 0.0000 0.0000 0.0005 0.0006 0.0000 0.0009 0.0000 0.0009 0.0068 0.3617 -0.0034 -0.8096 -0.4622 -0.0035 0.0074 158. (0.00019) RY ( 5) C 9 s( 91.85%)p 0.00( 0.10%)d 0.09( 8.06%) 0.0000 0.0030 0.9082 0.3059 -0.0070 0.0248 0.0150 -0.0077 -0.0001 -0.0017 -0.0429 -0.0007 -0.0001 0.2800 0.0191 159. (0.00013) RY ( 6) C 9 s( 8.12%)p 0.06( 0.52%)d11.25( 91.36%) 0.0000 0.0036 0.2819 0.0418 -0.0269 0.0376 -0.0113 0.0542 0.0001 -0.0028 0.1664 0.0046 -0.0029 -0.9399 0.0483 160. (0.00006) RY ( 7) C 9 s( 68.38%)p 0.02( 1.50%)d 0.44( 30.13%) 161. (0.00002) RY ( 8) C 9 s( 29.20%)p 0.18( 5.28%)d 2.24( 65.52%) 162. (0.00002) RY ( 9) C 9 s( 0.00%)p 1.00( 4.27%)d22.44( 95.73%) 163. (0.00000) RY (10) C 9 s( 2.30%)p 0.04( 0.09%)d42.45( 97.61%) 164. (0.00145) RY ( 1) H 10 s(100.00%) -0.0038 1.0000 165. (0.00124) RY ( 1) H 11 s(100.00%) -0.0027 1.0000 166. (0.01552) RY ( 1) N 12 s( 0.00%)p 1.00( 97.04%)d 0.03( 2.96%) 0.0000 -0.0001 0.0012 0.0009 -0.0068 0.1248 0.0515 -0.9758 0.0000 0.0012 0.1666 0.0000 -0.0008 -0.0431 0.0000 167. (0.00930) RY ( 2) N 12 s( 7.85%)p 6.49( 51.00%)d 5.24( 41.15%) 0.0000 0.0542 0.2668 -0.0665 -0.0432 0.7069 -0.0054 0.0913 0.0002 -0.0033 0.1637 -0.0028 0.0004 0.6199 0.0208 168. (0.00531) RY ( 3) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0014 0.0044 -0.1264 0.9920 -0.0023 -0.0019 169. (0.00339) RY ( 4) N 12 s( 11.16%)p 1.55( 17.29%)d 6.41( 71.55%) 0.0000 0.0218 0.2808 -0.1798 0.0016 0.4118 -0.0165 -0.0549 0.0000 -0.0016 -0.7314 0.0022 0.0023 -0.4063 -0.1239 170. (0.00337) RY ( 5) N 12 s( 6.75%)p 1.72( 11.60%)d12.10( 81.65%) 0.0000 0.0168 0.2176 -0.1409 -0.0029 0.2913 0.0210 0.1753 0.0000 -0.0016 0.6372 0.0011 -0.0043 -0.6333 -0.0968 171. (0.00131) RY ( 6) N 12 s( 0.00%)p 1.00( 19.15%)d 4.22( 80.85%) 0.0000 0.0000 0.0015 0.0003 -0.0002 -0.0024 0.0000 -0.0009 -0.0218 -0.4371 -0.0020 -0.8918 -0.1143 -0.0037 0.0072 172. (0.00021) RY ( 7) N 12 s( 82.33%)p 0.01( 0.49%)d 0.21( 17.17%) 0.0000 0.0155 0.3306 0.8449 -0.0215 0.0662 -0.0028 0.0097 0.0001 0.0009 -0.0346 0.0039 0.0011 -0.1353 0.3901 173. (0.00010) RY ( 8) N 12 s( 73.99%)p 0.31( 22.64%)d 0.05( 3.37%) 174. (0.00005) RY ( 9) N 12 s( 0.00%)p 1.00( 80.86%)d 0.24( 19.14%) 175. (0.00000) RY (10) N 12 s( 18.12%)p 0.00( 0.00%)d 4.52( 81.88%) 176. (0.00242) RY ( 1) O 13 s( 0.00%)p 1.00( 93.80%)d 0.07( 6.20%) 0.0000 0.0000 0.0011 0.0003 0.0000 0.0014 0.0001 0.0035 -0.0080 0.9685 -0.0007 -0.0343 -0.2466 0.0010 0.0010 177. (0.00196) RY ( 2) O 13 s( 1.54%)p59.04( 90.65%)d 5.09( 7.81%) 0.0000 0.0058 0.1082 0.0602 0.0026 -0.8436 0.0127 0.4412 0.0000 -0.0005 0.1536 -0.0012 0.0007 0.2333 -0.0086 178. (0.00059) RY ( 3) O 13 s( 78.28%)p 0.23( 18.35%)d 0.04( 3.37%) 0.0000 0.0077 0.8729 -0.1445 0.0043 0.2770 0.0299 0.3253 -0.0001 -0.0025 0.1102 0.0011 0.0001 -0.0503 0.1380 179. (0.00008) RY ( 4) O 13 s( 15.96%)p 2.70( 43.13%)d 2.56( 40.91%) 180. (0.00004) RY ( 5) O 13 s( 28.82%)p 0.47( 13.48%)d 2.00( 57.70%) 181. (0.00003) RY ( 6) O 13 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 182. (0.00001) RY ( 7) O 13 s( 3.94%)p 2.88( 11.32%)d21.53( 84.74%) 183. (0.00001) RY ( 8) O 13 s( 21.63%)p 0.59( 12.87%)d 3.03( 65.50%) 184. (0.00000) RY ( 9) O 13 s( 49.77%)p 0.22( 10.75%)d 0.79( 39.48%) 185. (0.00000) RY (10) O 13 s( 0.00%)p 1.00( 6.33%)d14.79( 93.66%) 186. (0.00241) RY ( 1) O 14 s( 0.00%)p 1.00( 93.73%)d 0.07( 6.27%) 0.0000 0.0000 0.0008 0.0002 0.0000 0.0021 -0.0001 -0.0006 -0.0078 0.9681 0.0009 -0.0960 0.2312 -0.0001 0.0000 187. (0.00199) RY ( 2) O 14 s( 1.39%)p65.23( 90.99%)d 5.46( 7.61%) 0.0000 0.0058 0.1022 0.0590 0.0056 -0.7108 -0.0112 -0.6361 0.0000 0.0011 -0.0197 -0.0009 -0.0003 0.2751 -0.0094 188. (0.00058) RY ( 3) O 14 s( 78.06%)p 0.24( 18.50%)d 0.04( 3.44%) 0.0000 0.0076 0.8717 -0.1439 0.0115 0.3467 -0.0275 -0.2529 0.0000 -0.0016 -0.1196 0.0012 0.0008 0.0131 0.1412 189. (0.00008) RY ( 4) O 14 s( 17.46%)p 2.55( 44.57%)d 2.17( 37.96%) 190. (0.00004) RY ( 5) O 14 s( 27.48%)p 0.44( 12.16%)d 2.20( 60.36%) 191. (0.00003) RY ( 6) O 14 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 192. (0.00001) RY ( 7) O 14 s( 11.88%)p 1.47( 17.47%)d 5.95( 70.64%) 193. (0.00001) RY ( 8) O 14 s( 13.99%)p 0.42( 5.94%)d 5.72( 80.07%) 194. (0.00000) RY ( 9) O 14 s( 0.00%)p 1.00( 6.41%)d14.61( 93.59%) 195. (0.00000) RY (10) O 14 s( 49.68%)p 0.22( 10.91%)d 0.79( 39.41%) 196. (0.00128) RY ( 1) H 15 s(100.00%) -0.0026 1.0000 197. (0.00089) RY ( 1) H 16 s(100.00%) -0.0013 1.0000 198. (0.00168) RY ( 1) H 17 s(100.00%) -0.0055 1.0000 199. (0.00143) RY ( 1) O 18 s( 1.15%)p85.95( 98.48%)d 0.33( 0.38%) 0.0000 0.0006 0.0910 0.0564 0.0111 -0.9837 0.0025 0.1239 -0.0002 -0.0398 0.0352 0.0019 0.0008 0.0333 0.0377 200. (0.00069) RY ( 2) O 18 s( 0.31%)p99.99( 96.44%)d10.42( 3.25%) 0.0000 0.0003 0.0542 -0.0133 0.0002 -0.0331 0.0013 0.0146 0.0202 0.9812 0.0038 0.0711 -0.1654 0.0037 0.0063 201. (0.00016) RY ( 3) O 18 s( 13.06%)p 5.97( 77.93%)d 0.69( 9.01%) 0.0000 0.0119 0.3600 -0.0294 -0.0041 0.1586 0.0282 0.8673 0.0003 -0.0322 0.1281 -0.0200 -0.0225 0.2562 0.0842 202. (0.00011) RY ( 4) O 18 s( 81.53%)p 0.15( 12.07%)d 0.08( 6.40%) 0.0000 0.0034 0.7901 0.4370 0.0126 0.0600 0.0171 -0.3402 -0.0010 -0.0312 -0.1664 -0.0014 0.0006 0.0738 0.1755 203. (0.00003) RY ( 5) O 18 s( 41.05%)p 0.03( 1.28%)d 1.41( 57.67%) 204. (0.00001) RY ( 6) O 18 s( 11.89%)p 0.21( 2.49%)d 7.20( 85.62%) 205. (0.00001) RY ( 7) O 18 s( 17.70%)p 0.24( 4.29%)d 4.41( 78.00%) 206. (0.00000) RY ( 8) O 18 s( 0.71%)p 0.16( 0.11%)d99.99( 99.18%) 207. (0.00000) RY ( 9) O 18 s( 7.01%)p 0.52( 3.65%)d12.74( 89.34%) 208. (0.00000) RY (10) O 18 s( 25.61%)p 0.16( 4.08%)d 2.75( 70.31%) 209. (0.00092) RY ( 1) H 19 s(100.00%) -0.0004 1.0000 210. (0.00084) RY ( 1) H 20 s(100.00%) -0.0009 1.0000 211. (0.00054) RY ( 1) H 21 s(100.00%) -0.0003 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 14. LP ( 1) N 3 -- -- 179.9 26.4 -- -- -- -- 15. LP ( 1) N 12 -- -- 0.1 75.3 -- -- -- -- 17. LP ( 2) O 13 -- -- 90.2 339.3 -- -- -- -- 19. LP ( 2) O 14 -- -- 90.3 35.2 -- -- -- -- 20. LP ( 1) O 18 -- -- 90.2 264.7 -- -- -- -- 21. LP ( 2) O 18 -- -- 90.2 174.2 -- -- -- -- 22. BD ( 1) C 1- C 2 91.8 205.7 92.4 204.2 1.6 88.9 24.6 1.3 26. BD ( 1) C 2- N 3 90.3 139.6 90.3 142.9 3.2 89.8 318.6 1.1 27. BD ( 1) C 2- O 18 90.1 263.3 94.5 262.0 4.6 94.1 83.9 4.3 28. BD ( 2) C 2- O 18 90.1 263.3 6.5 257.6 83.6 4.1 87.8 85.8 29. BD ( 1) N 3- C 4 89.7 190.6 89.6 192.2 1.6 90.3 9.6 1.0 31. BD ( 1) C 4- C 5 89.9 127.8 90.0 125.4 2.4 90.1 308.9 1.1 32. BD ( 1) C 4- C 9 89.8 247.3 89.8 250.3 2.9 90.2 65.9 1.4 33. BD ( 2) C 4- C 9 89.8 247.3 0.4 235.3 89.4 179.2 122.4 89.4 34. BD ( 1) C 5- C 6 89.7 187.0 89.7 185.7 1.3 90.3 8.4 1.4 35. BD ( 2) C 5- C 6 89.7 187.0 0.4 221.2 89.4 179.4 329.9 89.2 37. BD ( 1) C 6- C 7 89.8 248.1 89.8 246.4 1.8 90.2 71.2 3.1 39. BD ( 1) C 7- C 8 90.1 306.9 90.0 303.7 3.1 89.9 128.4 1.6 40. BD ( 2) C 7- C 8 90.1 306.9 0.6 334.0 89.6 0.9 88.8 89.2 45. BD ( 1) N 12- O 13 89.8 249.5 89.8 246.6 2.9 -- -- -- 46. BD ( 1) N 12- O 14 89.9 125.0 89.9 127.9 2.9 -- -- -- 47. BD ( 1) O 13- O 14 90.1 97.3 179.6 87.8 89.5 179.5 284.5 89.6 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. O 14:- O 13-: N 12 41.3/58.7 4.0771 47 15 72 73 15 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 14. LP ( 1) N 3 54. BD*( 2) C 2- O 18 56.63 0.29 0.114 14. LP ( 1) N 3 59. BD*( 2) C 4- C 9 37.75 0.29 0.094 14. LP ( 1) N 3 86. RY ( 3) C 2 2.03 2.03 0.057 14. LP ( 1) N 3 106. RY ( 3) C 4 2.61 1.74 0.060 15. LP ( 1) N 12 66. BD*( 2) C 7- C 8 21.53 0.32 0.074 15. LP ( 1) N 12 73. BD*( 1) O 13- O 14 931.97 0.07 0.224 15. LP ( 1) N 12 136. RY ( 3) C 7 2.18 1.15 0.045 15. LP ( 1) N 12 174. RY ( 9) N 12 1.61 1.26 0.040 15. LP ( 1) N 12 176. RY ( 1) O 13 5.83 1.31 0.078 15. LP ( 1) N 12 185. RY (10) O 13 0.54 2.36 0.032 15. LP ( 1) N 12 186. RY ( 1) O 14 5.80 1.31 0.078 15. LP ( 1) N 12 194. RY ( 9) O 14 0.53 2.35 0.032 16. LP ( 1) O 13 67. BD*( 1) C 7- N 12 3.45 0.95 0.051 16. LP ( 1) O 13 72. BD*( 1) N 12- O 14 1.66 1.07 0.038 16. LP ( 1) O 13 166. RY ( 1) N 12 3.84 1.79 0.074 16. LP ( 1) O 13 167. RY ( 2) N 12 0.84 2.10 0.038 16. LP ( 1) O 13 170. RY ( 5) N 12 1.42 3.01 0.058 17. LP ( 2) O 13 63. BD*( 1) C 6- C 7 0.79 0.83 0.023 17. LP ( 2) O 13 67. BD*( 1) C 7- N 12 12.56 0.58 0.076 17. LP ( 2) O 13 68. BD*( 1) C 8- C 9 0.54 0.86 0.019 17. LP ( 2) O 13 69. BD*( 1) C 8- H 11 0.51 0.75 0.017 17. LP ( 2) O 13 72. BD*( 1) N 12- O 14 20.36 0.70 0.106 17. LP ( 2) O 13 166. RY ( 1) N 12 0.74 1.42 0.029 17. LP ( 2) O 13 167. RY ( 2) N 12 2.15 1.73 0.054 17. LP ( 2) O 13 169. RY ( 4) N 12 2.12 2.57 0.066 18. LP ( 1) O 14 67. BD*( 1) C 7- N 12 3.45 0.95 0.051 18. LP ( 1) O 14 71. BD*( 1) N 12- O 13 1.65 1.07 0.038 18. LP ( 1) O 14 166. RY ( 1) N 12 3.83 1.79 0.074 18. LP ( 1) O 14 167. RY ( 2) N 12 0.84 2.10 0.037 18. LP ( 1) O 14 169. RY ( 4) N 12 1.60 2.94 0.061 19. LP ( 2) O 14 60. BD*( 1) C 5- C 6 0.56 0.85 0.020 19. LP ( 2) O 14 64. BD*( 1) C 6- H 15 0.52 0.75 0.018 19. LP ( 2) O 14 65. BD*( 1) C 7- C 8 0.79 0.84 0.023 19. LP ( 2) O 14 67. BD*( 1) C 7- N 12 12.45 0.58 0.076 19. LP ( 2) O 14 71. BD*( 1) N 12- O 13 20.20 0.70 0.106 19. LP ( 2) O 14 166. RY ( 1) N 12 0.76 1.42 0.029 19. LP ( 2) O 14 167. RY ( 2) N 12 2.12 1.73 0.054 19. LP ( 2) O 14 170. RY ( 5) N 12 1.95 2.64 0.064 20. LP ( 1) O 18 48. BD*( 1) C 1- C 2 1.49 0.91 0.033 20. LP ( 1) O 18 52. BD*( 1) C 2- N 3 1.61 0.97 0.035 20. LP ( 1) O 18 70. BD*( 1) C 9- H 10 1.27 1.04 0.033 20. LP ( 1) O 18 84. RY ( 1) C 2 11.29 1.33 0.110 21. LP ( 2) O 18 48. BD*( 1) C 1- C 2 21.01 0.62 0.102 21. LP ( 2) O 18 52. BD*( 1) C 2- N 3 28.74 0.68 0.125 21. LP ( 2) O 18 70. BD*( 1) C 9- H 10 2.18 0.75 0.036 21. LP ( 2) O 18 85. RY ( 2) C 2 2.21 1.61 0.053 21. LP ( 2) O 18 87. RY ( 4) C 2 2.25 2.17 0.062 22. BD ( 1) C 1- C 2 55. BD*( 1) N 3- C 4 3.80 0.99 0.055 22. BD ( 1) C 1- C 2 94. RY ( 1) N 3 1.13 2.02 0.043 22. BD ( 1) C 1- C 2 199. RY ( 1) O 18 0.74 1.84 0.033 23. BD ( 1) C 1- H 19 52. BD*( 1) C 2- N 3 3.42 0.92 0.050 23. BD ( 1) C 1- H 19 53. BD*( 1) C 2- O 18 0.62 1.08 0.023 23. BD ( 1) C 1- H 19 54. BD*( 2) C 2- O 18 1.67 0.50 0.026 24. BD ( 1) C 1- H 20 53. BD*( 1) C 2- O 18 3.21 1.09 0.053 24. BD ( 1) C 1- H 20 54. BD*( 2) C 2- O 18 1.48 0.51 0.025 25. BD ( 1) C 1- H 21 54. BD*( 2) C 2- O 18 6.81 0.50 0.052 26. BD ( 1) C 2- N 3 55. BD*( 1) N 3- C 4 1.29 1.15 0.034 26. BD ( 1) C 2- N 3 57. BD*( 1) C 4- C 5 1.40 1.27 0.038 26. BD ( 1) C 2- N 3 74. RY ( 1) C 1 0.60 1.42 0.026 26. BD ( 1) C 2- N 3 104. RY ( 1) C 4 2.46 1.89 0.061 27. BD ( 1) C 2- O 18 48. BD*( 1) C 1- C 2 0.66 1.27 0.026 27. BD ( 1) C 2- O 18 56. BD*( 1) N 3- H 17 1.10 1.32 0.034 28. BD ( 2) C 2- O 18 50. BD*( 1) C 1- H 20 0.50 0.80 0.018 28. BD ( 2) C 2- O 18 51. BD*( 1) C 1- H 21 1.31 0.81 0.029 28. BD ( 2) C 2- O 18 54. BD*( 2) C 2- O 18 0.82 0.39 0.016 29. BD ( 1) N 3- C 4 48. BD*( 1) C 1- C 2 1.21 1.08 0.032 29. BD ( 1) N 3- C 4 52. BD*( 1) C 2- N 3 1.22 1.15 0.033 29. BD ( 1) N 3- C 4 57. BD*( 1) C 4- C 5 0.75 1.26 0.027 29. BD ( 1) N 3- C 4 58. BD*( 1) C 4- C 9 1.12 1.26 0.034 29. BD ( 1) N 3- C 4 60. BD*( 1) C 5- C 6 1.13 1.30 0.034 29. BD ( 1) N 3- C 4 68. BD*( 1) C 8- C 9 0.99 1.30 0.032 29. BD ( 1) N 3- C 4 84. RY ( 1) C 2 1.15 1.51 0.037 29. BD ( 1) N 3- C 4 114. RY ( 1) C 5 0.67 1.96 0.032 30. BD ( 1) N 3- H 17 53. BD*( 1) C 2- O 18 3.90 1.23 0.062 30. BD ( 1) N 3- H 17 58. BD*( 1) C 4- C 9 3.73 1.18 0.059 30. BD ( 1) N 3- H 17 104. RY ( 1) C 4 1.44 1.79 0.045 31. BD ( 1) C 4- C 5 52. BD*( 1) C 2- N 3 2.69 1.04 0.047 31. BD ( 1) C 4- C 5 55. BD*( 1) N 3- C 4 0.69 1.03 0.024 31. BD ( 1) C 4- C 5 58. BD*( 1) C 4- C 9 2.43 1.16 0.047 31. BD ( 1) C 4- C 5 60. BD*( 1) C 5- C 6 1.80 1.19 0.041 31. BD ( 1) C 4- C 5 62. BD*( 1) C 5- H 16 1.02 1.05 0.029 31. BD ( 1) C 4- C 5 64. BD*( 1) C 6- H 15 1.80 1.08 0.039 31. BD ( 1) C 4- C 5 70. BD*( 1) C 9- H 10 1.60 1.11 0.038 31. BD ( 1) C 4- C 5 94. RY ( 1) N 3 0.92 2.05 0.039 31. BD ( 1) C 4- C 5 125. RY ( 2) C 6 1.75 1.43 0.045 31. BD ( 1) C 4- C 5 154. RY ( 1) C 9 0.90 1.85 0.036 32. BD ( 1) C 4- C 9 55. BD*( 1) N 3- C 4 0.87 1.02 0.027 32. BD ( 1) C 4- C 9 56. BD*( 1) N 3- H 17 1.68 1.02 0.037 32. BD ( 1) C 4- C 9 57. BD*( 1) C 4- C 5 2.48 1.14 0.047 32. BD ( 1) C 4- C 9 62. BD*( 1) C 5- H 16 1.70 1.05 0.038 32. BD ( 1) C 4- C 9 68. BD*( 1) C 8- C 9 1.56 1.19 0.038 32. BD ( 1) C 4- C 9 69. BD*( 1) C 8- H 11 1.75 1.08 0.039 32. BD ( 1) C 4- C 9 70. BD*( 1) C 9- H 10 1.29 1.10 0.034 32. BD ( 1) C 4- C 9 94. RY ( 1) N 3 0.52 2.05 0.029 32. BD ( 1) C 4- C 9 114. RY ( 1) C 5 0.65 1.84 0.031 32. BD ( 1) C 4- C 9 144. RY ( 1) C 8 0.65 1.80 0.030 32. BD ( 1) C 4- C 9 145. RY ( 2) C 8 1.48 1.42 0.041 33. BD ( 2) C 4- C 9 59. BD*( 2) C 4- C 9 0.72 0.28 0.013 33. BD ( 2) C 4- C 9 61. BD*( 2) C 5- C 6 17.36 0.28 0.062 33. BD ( 2) C 4- C 9 66. BD*( 2) C 7- C 8 25.31 0.28 0.075 33. BD ( 2) C 4- C 9 95. RY ( 2) N 3 1.59 1.11 0.037 33. BD ( 2) C 4- C 9 116. RY ( 3) C 5 0.72 2.08 0.035 33. BD ( 2) C 4- C 9 117. RY ( 4) C 5 0.78 1.02 0.025 33. BD ( 2) C 4- C 9 147. RY ( 4) C 8 1.91 1.42 0.046 33. BD ( 2) C 4- C 9 157. RY ( 4) C 9 0.57 2.02 0.030 34. BD ( 1) C 5- C 6 55. BD*( 1) N 3- C 4 2.95 1.03 0.049 34. BD ( 1) C 5- C 6 57. BD*( 1) C 4- C 5 2.02 1.14 0.043 34. BD ( 1) C 5- C 6 62. BD*( 1) C 5- H 16 1.25 1.05 0.032 34. BD ( 1) C 5- C 6 63. BD*( 1) C 6- C 7 2.02 1.17 0.043 34. BD ( 1) C 5- C 6 64. BD*( 1) C 6- H 15 1.36 1.08 0.034 34. BD ( 1) C 5- C 6 67. BD*( 1) C 7- N 12 3.84 0.91 0.053 34. BD ( 1) C 5- C 6 105. RY ( 2) C 4 1.57 1.86 0.048 34. BD ( 1) C 5- C 6 134. RY ( 1) C 7 0.64 1.71 0.030 34. BD ( 1) C 5- C 6 135. RY ( 2) C 7 1.32 1.79 0.043 35. BD ( 2) C 5- C 6 59. BD*( 2) C 4- C 9 22.12 0.28 0.071 35. BD ( 2) C 5- C 6 66. BD*( 2) C 7- C 8 17.24 0.29 0.063 35. BD ( 2) C 5- C 6 107. RY ( 4) C 4 0.61 2.17 0.033 35. BD ( 2) C 5- C 6 109. RY ( 6) C 4 0.75 1.39 0.029 36. BD ( 1) C 5- H 16 55. BD*( 1) N 3- C 4 0.87 0.93 0.025 36. BD ( 1) C 5- H 16 58. BD*( 1) C 4- C 9 3.50 1.05 0.054 36. BD ( 1) C 5- H 16 60. BD*( 1) C 5- C 6 0.73 1.09 0.025 36. BD ( 1) C 5- H 16 63. BD*( 1) C 6- C 7 3.11 1.07 0.051 36. BD ( 1) C 5- H 16 105. RY ( 2) C 4 0.83 1.76 0.034 36. BD ( 1) C 5- H 16 124. RY ( 1) C 6 0.55 1.66 0.027 36. BD ( 1) C 5- H 16 125. RY ( 2) C 6 0.56 1.33 0.024 37. BD ( 1) C 6- C 7 60. BD*( 1) C 5- C 6 1.68 1.19 0.040 37. BD ( 1) C 6- C 7 62. BD*( 1) C 5- H 16 2.08 1.05 0.042 37. BD ( 1) C 6- C 7 64. BD*( 1) C 6- H 15 1.34 1.08 0.034 37. BD ( 1) C 6- C 7 65. BD*( 1) C 7- C 8 3.07 1.18 0.054 37. BD ( 1) C 6- C 7 69. BD*( 1) C 8- H 11 1.60 1.09 0.037 37. BD ( 1) C 6- C 7 71. BD*( 1) N 12- O 13 1.89 1.04 0.040 37. BD ( 1) C 6- C 7 114. RY ( 1) C 5 1.04 1.85 0.039 37. BD ( 1) C 6- C 7 115. RY ( 2) C 5 1.02 1.40 0.034 37. BD ( 1) C 6- C 7 144. RY ( 1) C 8 0.85 1.80 0.035 37. BD ( 1) C 6- C 7 166. RY ( 1) N 12 1.04 1.76 0.038 38. BD ( 1) C 6- H 15 57. BD*( 1) C 4- C 5 3.41 1.03 0.053 38. BD ( 1) C 6- H 15 60. BD*( 1) C 5- C 6 0.79 1.08 0.026 38. BD ( 1) C 6- H 15 63. BD*( 1) C 6- C 7 0.60 1.06 0.022 38. BD ( 1) C 6- H 15 65. BD*( 1) C 7- C 8 3.69 1.06 0.056 38. BD ( 1) C 6- H 15 67. BD*( 1) C 7- N 12 1.12 0.80 0.027 38. BD ( 1) C 6- H 15 114. RY ( 1) C 5 0.70 1.73 0.031 38. BD ( 1) C 6- H 15 135. RY ( 2) C 7 1.10 1.68 0.038 39. BD ( 1) C 7- C 8 63. BD*( 1) C 6- C 7 3.06 1.17 0.053 39. BD ( 1) C 7- C 8 64. BD*( 1) C 6- H 15 1.66 1.08 0.038 39. BD ( 1) C 7- C 8 68. BD*( 1) C 8- C 9 1.57 1.20 0.039 39. BD ( 1) C 7- C 8 69. BD*( 1) C 8- H 11 1.30 1.09 0.034 39. BD ( 1) C 7- C 8 70. BD*( 1) C 9- H 10 1.76 1.11 0.039 39. BD ( 1) C 7- C 8 72. BD*( 1) N 12- O 14 1.87 1.04 0.039 39. BD ( 1) C 7- C 8 124. RY ( 1) C 6 0.88 1.76 0.035 39. BD ( 1) C 7- C 8 154. RY ( 1) C 9 0.93 1.85 0.037 39. BD ( 1) C 7- C 8 155. RY ( 2) C 9 1.19 1.43 0.037 39. BD ( 1) C 7- C 8 166. RY ( 1) N 12 1.04 1.76 0.038 40. BD ( 2) C 7- C 8 59. BD*( 2) C 4- C 9 16.89 0.28 0.062 40. BD ( 2) C 7- C 8 61. BD*( 2) C 5- C 6 23.47 0.29 0.073 40. BD ( 2) C 7- C 8 73. BD*( 1) O 13- O 14 2.98 0.03 0.009 40. BD ( 2) C 7- C 8 126. RY ( 3) C 6 1.33 1.81 0.044 40. BD ( 2) C 7- C 8 147. RY ( 4) C 8 0.53 1.42 0.025 40. BD ( 2) C 7- C 8 157. RY ( 4) C 9 0.85 2.02 0.037 40. BD ( 2) C 7- C 8 171. RY ( 6) N 12 1.05 1.91 0.040 41. BD ( 1) C 7- N 12 60. BD*( 1) C 5- C 6 1.26 1.31 0.036 41. BD ( 1) C 7- N 12 68. BD*( 1) C 8- C 9 1.25 1.31 0.036 41. BD ( 1) C 7- N 12 124. RY ( 1) C 6 0.95 1.88 0.038 41. BD ( 1) C 7- N 12 144. RY ( 1) C 8 0.92 1.92 0.037 41. BD ( 1) C 7- N 12 177. RY ( 2) O 13 1.35 1.85 0.045 41. BD ( 1) C 7- N 12 187. RY ( 2) O 14 1.36 1.85 0.045 42. BD ( 1) C 8- C 9 55. BD*( 1) N 3- C 4 3.62 1.02 0.054 42. BD ( 1) C 8- C 9 58. BD*( 1) C 4- C 9 1.85 1.14 0.041 42. BD ( 1) C 8- C 9 65. BD*( 1) C 7- C 8 2.00 1.16 0.043 42. BD ( 1) C 8- C 9 67. BD*( 1) C 7- N 12 3.91 0.90 0.053 42. BD ( 1) C 8- C 9 69. BD*( 1) C 8- H 11 1.23 1.07 0.032 42. BD ( 1) C 8- C 9 70. BD*( 1) C 9- H 10 1.33 1.10 0.034 42. BD ( 1) C 8- C 9 104. RY ( 1) C 4 1.35 1.75 0.043 42. BD ( 1) C 8- C 9 134. RY ( 1) C 7 0.88 1.70 0.035 42. BD ( 1) C 8- C 9 135. RY ( 2) C 7 1.13 1.78 0.040 43. BD ( 1) C 8- H 11 58. BD*( 1) C 4- C 9 3.45 1.04 0.053 43. BD ( 1) C 8- H 11 63. BD*( 1) C 6- C 7 3.88 1.05 0.057 43. BD ( 1) C 8- H 11 65. BD*( 1) C 7- C 8 0.56 1.05 0.022 43. BD ( 1) C 8- H 11 67. BD*( 1) C 7- N 12 1.17 0.79 0.027 43. BD ( 1) C 8- H 11 68. BD*( 1) C 8- C 9 0.78 1.08 0.026 43. BD ( 1) C 8- H 11 135. RY ( 2) C 7 1.04 1.67 0.037 43. BD ( 1) C 8- H 11 154. RY ( 1) C 9 0.68 1.73 0.031 44. BD ( 1) C 9- H 10 55. BD*( 1) N 3- C 4 0.69 0.90 0.022 44. BD ( 1) C 9- H 10 57. BD*( 1) C 4- C 5 3.63 1.02 0.054 44. BD ( 1) C 9- H 10 58. BD*( 1) C 4- C 9 0.63 1.03 0.023 44. BD ( 1) C 9- H 10 65. BD*( 1) C 7- C 8 3.32 1.05 0.053 44. BD ( 1) C 9- H 10 68. BD*( 1) C 8- C 9 0.91 1.07 0.028 44. BD ( 1) C 9- H 10 105. RY ( 2) C 4 0.74 1.73 0.032 44. BD ( 1) C 9- H 10 144. RY ( 1) C 8 0.59 1.67 0.028 45. BD ( 1) N 12- O 13 63. BD*( 1) C 6- C 7 0.69 1.51 0.029 45. BD ( 1) N 12- O 13 134. RY ( 1) C 7 2.04 2.06 0.058 46. BD ( 1) N 12- O 14 65. BD*( 1) C 7- C 8 0.70 1.51 0.029 46. BD ( 1) N 12- O 14 134. RY ( 1) C 7 1.93 2.05 0.056 47. BD ( 1) O 13- O 14 168. RY ( 3) N 12 7.65 2.31 0.119 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H8N2O3) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.21428 2. CR ( 1) C 2 2.00000 -10.31924 3. CR ( 1) N 3 2.00000 -14.40315 4. CR ( 1) C 4 2.00000 -10.26899 5. CR ( 1) C 5 2.00000 -10.22130 6. CR ( 1) C 6 2.00000 -10.22280 7. CR ( 1) C 7 2.00000 -10.24764 8. CR ( 1) C 8 2.00000 -10.21922 9. CR ( 1) C 9 2.00000 -10.20921 10. CR ( 1) N 12 2.00000 -14.56586 11. CR ( 1) O 13 2.00000 -19.17366 12. CR ( 1) O 14 2.00000 -19.17348 13. CR ( 1) O 18 2.00000 -19.14174 14. LP ( 1) N 3 1.66375 -0.28458 54(v),59(v),106(v),86(v) 15. LP ( 1) N 12 1.17434 -0.30992 73(v),66(v),176(v),186(v) 136(v),174(g),185(v),194(v) 16. LP ( 1) O 13 1.98155 -0.65475 166(v),67(v),72(v),170(v) 167(v) 17. LP ( 2) O 13 1.89858 -0.28348 72(v),67(v),167(v),169(v) 63(r),166(v),68(r),69(r) 18. LP ( 1) O 14 1.98156 -0.65542 166(v),67(v),71(v),169(v) 167(v) 19. LP ( 2) O 14 1.89918 -0.28394 71(v),67(v),167(v),170(v) 65(r),166(v),60(r),64(r) 20. LP ( 1) O 18 1.97461 -0.55447 84(v),52(v),48(v),70(r) 21. LP ( 2) O 18 1.86095 -0.26158 52(v),48(v),87(v),85(v) 70(r) 22. BD ( 1) C 1- C 2 1.98704 -0.58431 55(v),94(v),199(v) 23. BD ( 1) C 1- H 19 1.98314 -0.49702 52(v),54(v),53(v) 24. BD ( 1) C 1- H 20 1.98706 -0.50962 53(v),54(v) 25. BD ( 1) C 1- H 21 1.97301 -0.50136 54(v) 26. BD ( 1) C 2- N 3 1.99151 -0.74296 104(v),57(v),55(g),74(v) 27. BD ( 1) C 2- O 18 1.99509 -0.91271 56(v),48(g) 28. BD ( 2) C 2- O 18 1.98887 -0.38493 51(v),54(g),50(v) 29. BD ( 1) N 3- C 4 1.98740 -0.72897 52(g),48(v),84(v),60(v) 58(g),68(v),57(g),114(v) 30. BD ( 1) N 3- H 17 1.98462 -0.64897 53(v),58(v),104(v) 31. BD ( 1) C 4- C 5 1.97639 -0.61994 52(v),58(g),64(v),60(g) 125(v),70(v),62(g),94(v) 154(v),55(g) 32. BD ( 1) C 4- C 9 1.97484 -0.61488 57(g),69(v),62(v),56(v) 68(g),145(v),70(g),55(g) 114(v),144(v),94(v) 33. BD ( 2) C 4- C 9 1.60223 -0.26847 66(v),61(v),147(v),95(v) 117(v),116(v),59(g),157(g) 34. BD ( 1) C 5- C 6 1.97488 -0.61588 67(v),55(v),63(g),57(g) 105(v),64(g),135(v),62(g) 134(v) 35. BD ( 2) C 5- C 6 1.69756 -0.27486 59(v),66(v),109(v),107(v) 36. BD ( 1) C 5- H 16 1.98107 -0.51632 58(v),63(v),55(v),105(v) 60(g),125(v),124(v) 37. BD ( 1) C 6- C 7 1.97634 -0.62197 65(g),62(v),71(v),60(g) 69(v),64(g),114(v),166(v) 115(v),144(v) 38. BD ( 1) C 6- H 15 1.97881 -0.50655 65(v),57(v),67(v),135(v) 60(g),114(v),63(g) 39. BD ( 1) C 7- C 8 1.97741 -0.62130 63(g),72(v),70(v),64(v) 68(g),69(g),155(v),166(v) 154(v),124(v) 40. BD ( 2) C 7- C 8 1.64245 -0.27393 61(v),59(v),73(r),126(v) 171(v),157(v),147(g) 41. BD ( 1) C 7- N 12 1.99056 -0.73712 187(v),177(v),60(v),68(v) 124(v),144(v) 42. BD ( 1) C 8- C 9 1.97395 -0.60665 67(v),55(v),65(g),58(g) 104(v),70(g),69(g),135(v) 134(v) 43. BD ( 1) C 8- H 11 1.97858 -0.50066 63(v),58(v),67(v),135(v) 68(g),154(v),65(g) 44. BD ( 1) C 9- H 10 1.97942 -0.49338 57(v),65(v),68(g),105(v) 55(v),58(g),144(v) 45. BD ( 1) N 12- O 13 1.99542 -0.95914 134(v),63(v) 46. BD ( 1) N 12- O 14 1.99548 -0.95803 134(v),65(v) 47. BD ( 1) O 13- O 14 1.99209 -0.29604 168(v) ------ non-Lewis ---------------------------------- 48. BD*( 1) C 1- C 2 0.05463 0.35602 49. BD*( 1) C 1- H 19 0.00394 0.43877 50. BD*( 1) C 1- H 20 0.00640 0.41595 51. BD*( 1) C 1- H 21 0.00534 0.42011 52. BD*( 1) C 2- N 3 0.08273 0.41853 53. BD*( 1) C 2- O 18 0.01398 0.58292 54. BD*( 2) C 2- O 18 0.25204 0.00277 55. BD*( 1) N 3- C 4 0.02754 0.40980 56. BD*( 1) N 3- H 17 0.01525 0.40661 57. BD*( 1) C 4- C 5 0.01981 0.52754 58. BD*( 1) C 4- C 9 0.02231 0.53562 59. BD*( 2) C 4- C 9 0.37782 0.00974 60. BD*( 1) C 5- C 6 0.01251 0.56974 61. BD*( 2) C 5- C 6 0.30202 0.01234 62. BD*( 1) C 5- H 16 0.01256 0.43231 63. BD*( 1) C 6- C 7 0.02160 0.54956 64. BD*( 1) C 6- H 15 0.01388 0.46266 65. BD*( 1) C 7- C 8 0.02171 0.55373 66. BD*( 2) C 7- C 8 0.39246 0.01106 67. BD*( 1) C 7- N 12 0.10073 0.29373 68. BD*( 1) C 8- C 9 0.01380 0.57447 69. BD*( 1) C 8- H 11 0.01383 0.46819 70. BD*( 1) C 9- H 10 0.01761 0.48842 71. BD*( 1) N 12- O 13 0.05705 0.41663 72. BD*( 1) N 12- O 14 0.05765 0.41456 73. BD*( 1) O 13- O 14 0.91071 -0.24229 74. RY ( 1) C 1 0.00173 0.68129 75. RY ( 2) C 1 0.00065 1.11215 76. RY ( 3) C 1 0.00042 1.10503 77. RY ( 4) C 1 0.00010 1.52336 78. RY ( 5) C 1 0.00008 1.62668 79. RY ( 6) C 1 0.00003 2.19197 80. RY ( 7) C 1 0.00002 2.06253 81. RY ( 8) C 1 0.00000 2.40540 82. RY ( 9) C 1 0.00000 2.55812 83. RY (10) C 1 0.00000 2.10500 84. RY ( 1) C 2 0.01629 0.77825 85. RY ( 2) C 2 0.00785 1.34975 86. RY ( 3) C 2 0.00382 1.75017 87. RY ( 4) C 2 0.00208 1.90805 88. RY ( 5) C 2 0.00111 1.25784 89. RY ( 6) C 2 0.00086 1.83396 90. RY ( 7) C 2 0.00023 1.47278 91. RY ( 8) C 2 0.00019 3.87631 92. RY ( 9) C 2 0.00014 1.60538 93. RY (10) C 2 0.00000 2.26229 94. RY ( 1) N 3 0.00302 1.43293 95. RY ( 2) N 3 0.00216 0.83962 96. RY ( 3) N 3 0.00180 1.44051 97. RY ( 4) N 3 0.00039 1.82182 98. RY ( 5) N 3 0.00029 2.04853 99. RY ( 6) N 3 0.00009 1.79840 100. RY ( 7) N 3 0.00004 2.53718 101. RY ( 8) N 3 0.00001 2.51273 102. RY ( 9) N 3 0.00001 2.08403 103. RY (10) N 3 0.00000 2.87153 104. RY ( 1) C 4 0.00638 1.14556 105. RY ( 2) C 4 0.00362 1.24056 106. RY ( 3) C 4 0.00202 1.46008 107. RY ( 4) C 4 0.00075 1.89172 108. RY ( 5) C 4 0.00041 1.02713 109. RY ( 6) C 4 0.00024 1.11917 110. RY ( 7) C 4 0.00019 2.71691 111. RY ( 8) C 4 0.00010 2.64311 112. RY ( 9) C 4 0.00002 3.33692 113. RY (10) C 4 0.00000 2.32868 114. RY ( 1) C 5 0.00440 1.22785 115. RY ( 2) C 5 0.00219 0.77502 116. RY ( 3) C 5 0.00056 1.81596 117. RY ( 4) C 5 0.00048 0.75057 118. RY ( 5) C 5 0.00023 1.10325 119. RY ( 6) C 5 0.00009 2.57752 120. RY ( 7) C 5 0.00004 3.86797 121. RY ( 8) C 5 0.00002 2.22537 122. RY ( 9) C 5 0.00001 1.71787 123. RY (10) C 5 0.00000 2.29764 124. RY ( 1) C 6 0.00488 1.14320 125. RY ( 2) C 6 0.00341 0.81223 126. RY ( 3) C 6 0.00084 1.53572 127. RY ( 4) C 6 0.00053 1.01561 128. RY ( 5) C 6 0.00023 1.37061 129. RY ( 6) C 6 0.00009 2.13769 130. RY ( 7) C 6 0.00004 2.23893 131. RY ( 8) C 6 0.00004 4.08424 132. RY ( 9) C 6 0.00001 1.74465 133. RY (10) C 6 0.00000 2.31876 134. RY ( 1) C 7 0.00742 1.09691 135. RY ( 2) C 7 0.00523 1.17137 136. RY ( 3) C 7 0.00107 0.83993 137. RY ( 4) C 7 0.00088 1.05779 138. RY ( 5) C 7 0.00079 1.90908 139. RY ( 6) C 7 0.00040 2.48691 140. RY ( 7) C 7 0.00035 1.73036 141. RY ( 8) C 7 0.00013 2.57486 142. RY ( 9) C 7 0.00003 3.76009 143. RY (10) C 7 0.00001 2.36326 144. RY ( 1) C 8 0.00488 1.18135 145. RY ( 2) C 8 0.00319 0.80475 146. RY ( 3) C 8 0.00102 1.41797 147. RY ( 4) C 8 0.00041 1.15020 148. RY ( 5) C 8 0.00023 1.23216 149. RY ( 6) C 8 0.00012 2.34151 150. RY ( 7) C 8 0.00004 2.20265 151. RY ( 8) C 8 0.00004 4.06998 152. RY ( 9) C 8 0.00001 1.74218 153. RY (10) C 8 0.00000 2.33198 154. RY ( 1) C 9 0.00421 1.23319 155. RY ( 2) C 9 0.00298 0.81252 156. RY ( 3) C 9 0.00071 0.81423 157. RY ( 4) C 9 0.00044 1.74747 158. RY ( 5) C 9 0.00019 1.24095 159. RY ( 6) C 9 0.00013 2.26677 160. RY ( 7) C 9 0.00006 3.62398 161. RY ( 8) C 9 0.00002 2.74418 162. RY ( 9) C 9 0.00002 1.75875 163. RY (10) C 9 0.00000 2.32853 164. RY ( 1) H 10 0.00145 0.66254 165. RY ( 1) H 11 0.00124 0.59937 166. RY ( 1) N 12 0.01552 1.13778 167. RY ( 2) N 12 0.00930 1.44568 168. RY ( 3) N 12 0.00531 2.01006 169. RY ( 4) N 12 0.00339 2.28359 170. RY ( 5) N 12 0.00337 2.35757 171. RY ( 6) N 12 0.00131 1.63532 172. RY ( 7) N 12 0.00021 2.67964 173. RY ( 8) N 12 0.00010 1.98971 174. RY ( 9) N 12 0.00005 0.95230 175. RY (10) N 12 0.00000 2.51390 176. RY ( 1) O 13 0.00242 0.99637 177. RY ( 2) O 13 0.00196 1.11416 178. RY ( 3) O 13 0.00059 1.93528 179. RY ( 4) O 13 0.00008 1.55395 180. RY ( 5) O 13 0.00004 2.08913 181. RY ( 6) O 13 0.00003 1.83087 182. RY ( 7) O 13 0.00001 2.30364 183. RY ( 8) O 13 0.00001 2.04045 184. RY ( 9) O 13 0.00000 3.20200 185. RY (10) O 13 0.00000 2.04511 186. RY ( 1) O 14 0.00241 0.99642 187. RY ( 2) O 14 0.00199 1.11190 188. RY ( 3) O 14 0.00058 1.93023 189. RY ( 4) O 14 0.00008 1.51007 190. RY ( 5) O 14 0.00004 2.11801 191. RY ( 6) O 14 0.00003 1.82963 192. RY ( 7) O 14 0.00001 2.34545 193. RY ( 8) O 14 0.00001 2.00181 194. RY ( 9) O 14 0.00000 2.04486 195. RY (10) O 14 0.00000 3.21242 196. RY ( 1) H 15 0.00128 0.59234 197. RY ( 1) H 16 0.00089 0.57315 198. RY ( 1) H 17 0.00168 0.61536 199. RY ( 1) O 18 0.00143 1.25694 200. RY ( 2) O 18 0.00069 1.02032 201. RY ( 3) O 18 0.00016 1.45756 202. RY ( 4) O 18 0.00011 1.82467 203. RY ( 5) O 18 0.00003 2.63928 204. RY ( 6) O 18 0.00001 2.05100 205. RY ( 7) O 18 0.00001 2.20981 206. RY ( 8) O 18 0.00000 1.88236 207. RY ( 9) O 18 0.00000 2.27349 208. RY (10) O 18 0.00000 2.99111 209. RY ( 1) H 19 0.00092 0.62886 210. RY ( 1) H 20 0.00084 0.63825 211. RY ( 1) H 21 0.00054 0.62824 ------------------------------- Total Lewis 90.99973 ( 96.8082%) Valence non-Lewis 2.82989 ( 3.0105%) Rydberg non-Lewis 0.17038 ( 0.1813%) ------------------------------- Total unit 1 94.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 3 1 12 1 13 2 14 2 18 2 END BOND S 1 2 S 1 19 S 1 20 S 1 21 S 2 3 D 2 18 S 3 4 S 3 17 S 4 5 D 4 9 D 5 6 S 5 16 S 6 7 S 6 15 D 7 8 S 7 12 S 8 9 S 8 11 S 9 10 S 12 13 S 12 14 S 13 14 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 4021734 words of 99853745 available 128 candidate reference structure(s) calculated by SR LEWIS 5 candidate reference structure(s) added by SR HBRES NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 26 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.47 above minimum (rhomin=2.72658) Initial loops searched 670 bonding pattern(s); 6 were retained Delocalization list threshold set to 9.32 kcal/mol for reference 1 Delocalization list threshold set to 9.32 kcal/mol for reference 2 Delocalization list threshold set to 1.73 kcal/mol for reference 3 Delocalization list threshold set to 1.73 kcal/mol for reference 4 Delocalization list threshold set to 1.70 kcal/mol for reference 5 Delocalization list threshold set to 1.70 kcal/mol for reference 6 Reference 1: rho*=3.00027, f(w)=0.86555 converged after 108 iterations low weight, neglected in multi-reference treatment Reference 2: rho*=3.01852, f(w)=0.86418 converged after 105 iterations low weight, neglected in multi-reference treatment Reference 3: rho*=2.73043, f(w)=0.91394 converged after 110 iterations low weight, neglected in multi-reference treatment Reference 4: rho*=2.74868, f(w)=0.91443 converged after 108 iterations low weight, neglected in multi-reference treatment Reference 5: rho*=2.72658, f(w)=0.91409 converged after 107 iterations low weight, neglected in multi-reference treatment Reference 6: rho*=2.74483, f(w)=0.91471 converged after 109 iterations low weight, neglected in multi-reference treatment Unable to calculate a satisfactory reference; restart with NBO structure Additional candidate reference structure taken from NBO search 0 candidate reference structure(s) added by SR HBRES Initial loops searched 4 bonding pattern(s); 1 was retained Delocalization list threshold set to 9.32 kcal/mol for reference 1 Reference 1: rho*=3.00027, f(w)=0.79209 converged after 105 iterations low weight, neglected in multi-reference treatment NRT was unable to identify any acceptable reference structures. Try specifying reference structures using the $NRTSTR keylist. Maximum scratch memory used by NBO was 4172214 words Maximum scratch memory used by G09NBO was 248125 words Read Unf file /scratch/webmo-13362/114323/Gau-25972.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C8H8O3N2 N-acyl-4'-nitroaniline C1 NAtoms= 21 NBasis= 211 NBsUse= 211 ICharg= 0 Multip= 1 NE= 94 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Recovered energy= -644.768793123 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-15\SP\RB3LYP\6-31G(d)\C8H8N2O3\BESSELMAN\26-Apr-201 7\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\C8H8O3N2 N-acyl-4'-nitroaniline C1\\0,1\C\C,1,1.521102999\N,2,1.387 476282,1,113.972932\C,3,1.402093222,2,129.0257353,1,-177.4926133,0\C,4 ,1.40852872,3,117.2037662,2,179.4241314,0\C,5,1.385849945,4,120.808006 ,3,179.9553718,0\C,6,1.394891429,5,118.8703848,4,-0.00900901,0\C,7,1.3 93976521,6,121.2712341,5,0.00172243,0\C,4,1.407537197,5,119.5149257,6, 0.01913197,0\H,9,1.080224013,4,119.4946973,5,179.9661655,0\H,8,1.08313 8235,9,120.7303166,4,179.9992243,0\N,7,1.463525779,8,119.5430147,9,179 .9846989,0\O,12,1.231952498,7,117.8175331,8,-0.01834986,0\O,12,1.23294 6385,7,117.7153167,8,179.9790017,0\H,6,1.08285963,7,119.6355405,8,179. 9987331,0\H,5,1.087619738,4,119.776641,9,-179.9874007,0\H,3,1.01127722 2,4,114.9671915,5,0.25964247,0\O,2,1.219321574,1,122.3075731,3,-178.53 32118,0\H,1,1.091619393,2,108.4086251,3,-148.6587572,0\H,1,1.094937375 ,2,113.5074027,3,-26.98074522,0\H,1,1.096497507,2,109.2877591,3,94.064 58518,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-644.7687931\RMSD=4.936 e-09\Dipole=0.3584216,0.0566753,-2.7515845\Quadrupole=-3.3187761,2.155 6246,1.1631515,0.3726339,-8.2000606,0.2997938\PG=C01 [X(C8H8N2O3)]\\@ UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 0 minutes 58.9 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 26 05:45:14 2017.