Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286675/Gau-29999.inp" -scrdir="/scratch/webmo-13362/286675/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 30000. 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 1-Sep-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 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; ----------------------------- C9H8O4 aspirin H-bond anti C1 ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 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 8 B8 7 A7 6 D6 0 H 9 B9 8 A8 7 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 5 A11 4 D10 0 C 5 B13 4 A12 9 D11 0 O 14 B14 5 A13 4 D12 0 H 15 B15 14 A14 5 D13 0 O 14 B16 5 A15 4 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 1.50593 B2 1.39381 B3 1.40573 B4 1.40492 B5 1.40327 B6 1.39015 B7 1.39662 B8 1.39335 B9 1.08303 B10 1.08618 B11 1.08582 B12 1.08449 B13 1.51111 B14 1.34995 B15 0.9762 B16 1.20983 B17 1.19959 B18 1.09013 B19 1.09597 B20 1.09441 A1 109.40134 A2 120.4257 A3 118.18929 A4 117.60942 A5 121.37672 A6 119.73465 A7 120.24091 A8 120.9135 A9 120.39 A10 119.97933 A11 117.20885 A12 126.2679 A13 117.90959 A14 109.46651 A15 121.72606 A16 127.17651 A17 109.20216 A18 109.89973 A19 110.4404 D1 176.60595 D2 -127.31433 D3 -177.48229 D4 0.39008 D5 0.06929 D6 -0.2024 D7 -179.65242 D8 179.78736 D9 179.89951 D10 -179.5315 D11 179.24024 D12 -10.29432 D13 -0.00298 D14 170.60836 D15 179.82879 D16 174.93396 D17 -64.9833 D18 53.57316 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 1.505926 3 8 0 1.314663 0.000000 1.968927 4 6 0 1.584181 0.071762 3.346707 5 6 0 2.467354 1.066247 3.799273 6 6 0 2.769838 1.092892 5.169290 7 6 0 2.223956 0.165396 6.049216 8 6 0 1.356480 -0.818074 5.568778 9 6 0 1.034597 -0.868905 4.214072 10 1 0 0.358778 -1.623378 3.830689 11 1 0 0.926591 -1.550171 6.246284 12 1 0 2.474883 0.206002 7.104863 13 1 0 3.446097 1.868004 5.512808 14 6 0 3.133799 2.123687 2.950085 15 8 0 3.041929 2.007047 1.608325 16 1 0 2.527300 1.207943 1.385718 17 8 0 3.747637 3.042128 3.443400 18 8 0 -0.955800 0.002856 2.230804 19 1 0 -1.025459 -0.090907 -0.358547 20 1 0 0.435794 0.933853 -0.373042 21 1 0 0.608941 -0.825138 -0.382206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505926 0.000000 3 O 2.367490 1.393811 0.000000 4 C 3.703407 2.429661 1.405727 0.000000 5 C 4.653944 3.533293 2.411586 1.404924 0.000000 6 C 5.965566 4.720874 3.681613 2.402145 1.403266 7 C 6.447197 5.061108 4.183650 2.778783 2.435779 8 C 5.789696 4.360740 3.691873 2.404425 2.813514 9 C 4.425357 3.026457 2.423656 1.392558 2.443290 10 H 4.175914 2.858077 2.648629 2.146940 3.417772 11 H 6.502128 5.072731 4.566117 3.386834 3.899675 12 H 7.526392 6.124997 5.269383 3.864597 3.415700 13 H 6.764324 5.605366 4.537791 3.374197 2.130013 14 C 4.799348 4.051708 2.963439 2.601734 1.511108 15 O 3.983501 3.645827 2.672400 2.982001 2.452650 16 H 3.125154 2.803716 1.808244 2.454762 2.418453 17 O 5.929277 5.201262 4.165090 3.675998 2.381149 18 O 2.426942 1.199587 2.285518 2.775156 3.912657 19 H 1.090131 2.129810 3.301752 4.534930 5.552136 20 H 1.095974 2.143016 2.670077 3.987296 4.642518 21 H 1.094415 2.148652 2.589733 3.957311 4.951343 6 7 8 9 10 6 C 0.000000 7 C 1.390146 0.000000 8 C 2.410179 1.396620 0.000000 9 C 2.787858 2.419113 1.393349 0.000000 10 H 3.870813 3.405945 2.159833 1.083026 0.000000 11 H 3.397537 2.159899 1.086179 2.146084 2.482513 12 H 2.149422 1.085820 2.158499 3.403899 4.306362 13 H 1.084494 2.163385 3.403622 3.872042 4.954877 14 C 2.473839 3.777212 4.320923 3.867805 4.745177 15 O 3.686487 4.876707 5.148518 4.369256 5.031718 16 H 3.793083 4.788228 4.793074 3.813272 4.323974 17 O 2.781062 4.169828 5.013584 4.821897 5.779386 18 O 4.868600 4.971673 4.142782 2.941938 2.632943 19 H 6.809012 7.189145 6.429276 5.075229 4.670576 20 H 6.015854 6.710696 6.262758 4.964888 4.921049 21 H 6.258388 6.704671 5.997756 4.616153 4.295143 11 12 13 14 15 11 H 0.000000 12 H 2.493694 0.000000 13 H 4.309271 2.498028 0.000000 14 C 5.406841 4.623188 2.594312 0.000000 15 O 6.216038 5.811819 3.927808 1.349949 0.000000 16 H 5.813309 5.806484 4.279339 1.911458 0.976199 17 O 6.074839 4.803105 2.398321 1.209831 2.221917 18 O 4.698870 5.963834 5.798881 4.662629 4.515097 19 H 7.040152 8.248821 7.635768 5.757681 4.981329 20 H 7.087083 7.785032 6.676660 4.442759 3.445214 21 H 6.675586 7.784677 7.074861 5.116115 4.231184 16 17 18 19 20 16 H 0.000000 17 O 3.014550 0.000000 18 O 3.781321 5.729736 0.000000 19 H 4.165521 6.859530 2.591984 0.000000 20 H 2.746409 5.475249 3.095691 1.784826 0.000000 21 H 3.307427 6.280320 3.156233 1.791904 1.767516 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] 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 -3.539670 0.448767 -0.172885 2 6 0 -2.338403 -0.371298 0.217326 3 8 0 -1.232144 0.048422 -0.519379 4 6 0 0.033941 -0.516399 -0.286840 5 6 0 1.111212 0.349874 -0.036102 6 6 0 2.379548 -0.223878 0.140780 7 6 0 2.569163 -1.598849 0.063281 8 6 0 1.480908 -2.434597 -0.197055 9 6 0 0.208532 -1.895181 -0.374571 10 1 0 -0.643935 -2.533542 -0.571395 11 1 0 1.617537 -3.510111 -0.263289 12 1 0 3.560934 -2.018471 0.202253 13 1 0 3.205052 0.450141 0.341701 14 6 0 1.042600 1.856138 0.063437 15 8 0 -0.105154 2.462284 -0.307523 16 1 0 -0.748944 1.789065 -0.599542 17 8 0 1.984488 2.512005 0.446029 18 8 0 -2.295306 -1.252593 1.030020 19 1 0 -4.420716 0.059504 0.337623 20 1 0 -3.385243 1.495678 0.112225 21 1 0 -3.686751 0.419339 -1.256972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0552490 0.7265188 0.4558773 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 0.5484671660D+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 **** 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 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 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 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 **** 15 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 **** 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 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 **** 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 773.2863362245 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 211 RedAO= T EigKep= 3.98D-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. 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) = -648.690051722 A.U. after 15 cycles NFock= 15 Conv=0.80D-08 -V/T= 2.0091 ********************************************************************** 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 -- -19.23529 -19.18454 -19.17275 -19.12818 -10.35392 Alpha occ. eigenvalues -- -10.32041 -10.28119 -10.22372 -10.22344 -10.21633 Alpha occ. eigenvalues -- -10.21447 -10.21010 -10.20843 -1.13697 -1.09369 Alpha occ. eigenvalues -- -1.05720 -1.01119 -0.87904 -0.79917 -0.77917 Alpha occ. eigenvalues -- -0.75542 -0.66777 -0.65114 -0.61267 -0.59606 Alpha occ. eigenvalues -- -0.54575 -0.51954 -0.51407 -0.50720 -0.48820 Alpha occ. eigenvalues -- -0.47227 -0.45170 -0.44588 -0.43699 -0.43304 Alpha occ. eigenvalues -- -0.42655 -0.41406 -0.40470 -0.38494 -0.37720 Alpha occ. eigenvalues -- -0.36414 -0.34168 -0.31036 -0.30654 -0.27427 Alpha occ. eigenvalues -- -0.26858 -0.26512 Alpha virt. eigenvalues -- -0.05374 -0.02990 -0.01066 0.05260 0.07029 Alpha virt. eigenvalues -- 0.08022 0.11818 0.13178 0.14151 0.14517 Alpha virt. eigenvalues -- 0.15391 0.16201 0.17062 0.18536 0.20843 Alpha virt. eigenvalues -- 0.23119 0.25859 0.26412 0.29489 0.30782 Alpha virt. eigenvalues -- 0.32032 0.32506 0.37635 0.38693 0.47984 Alpha virt. eigenvalues -- 0.48640 0.50431 0.50991 0.52506 0.53002 Alpha virt. eigenvalues -- 0.53613 0.54931 0.55266 0.56506 0.57637 Alpha virt. eigenvalues -- 0.58849 0.59255 0.60153 0.60797 0.62118 Alpha virt. eigenvalues -- 0.62766 0.65328 0.66459 0.67045 0.68596 Alpha virt. eigenvalues -- 0.71831 0.72901 0.75852 0.79605 0.80222 Alpha virt. eigenvalues -- 0.81588 0.82196 0.82960 0.83875 0.86039 Alpha virt. eigenvalues -- 0.87290 0.87940 0.88631 0.91399 0.92415 Alpha virt. eigenvalues -- 0.94188 0.95279 0.96114 0.99676 1.00576 Alpha virt. eigenvalues -- 1.03505 1.05606 1.06136 1.07058 1.08962 Alpha virt. eigenvalues -- 1.10250 1.11864 1.16237 1.17668 1.20581 Alpha virt. eigenvalues -- 1.23927 1.25061 1.27606 1.32761 1.35891 Alpha virt. eigenvalues -- 1.37911 1.40719 1.41673 1.42096 1.42947 Alpha virt. eigenvalues -- 1.45495 1.46718 1.47999 1.50184 1.50982 Alpha virt. eigenvalues -- 1.56725 1.62520 1.64086 1.67291 1.68474 Alpha virt. eigenvalues -- 1.71226 1.75453 1.77099 1.77357 1.77831 Alpha virt. eigenvalues -- 1.78598 1.82715 1.84817 1.85556 1.85750 Alpha virt. eigenvalues -- 1.87481 1.90555 1.92075 1.93627 1.94046 Alpha virt. eigenvalues -- 1.97232 1.97948 2.01440 2.03519 2.06430 Alpha virt. eigenvalues -- 2.08984 2.12322 2.13819 2.16244 2.18586 Alpha virt. eigenvalues -- 2.21352 2.25480 2.26963 2.27692 2.29131 Alpha virt. eigenvalues -- 2.32503 2.37271 2.39351 2.45263 2.48509 Alpha virt. eigenvalues -- 2.49530 2.53832 2.57511 2.59264 2.61721 Alpha virt. eigenvalues -- 2.65257 2.65872 2.67931 2.70595 2.72341 Alpha virt. eigenvalues -- 2.76669 2.80142 2.82806 2.87283 2.94718 Alpha virt. eigenvalues -- 2.98676 3.01146 3.08599 3.09995 3.23801 Alpha virt. eigenvalues -- 3.41846 3.89896 4.00831 4.05982 4.07228 Alpha virt. eigenvalues -- 4.10262 4.12680 4.21892 4.30473 4.39259 Alpha virt. eigenvalues -- 4.40133 4.43848 4.53127 4.76098 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.23529 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4YY -0.00861 0.00008 0.00000 0.00004 0.00023 42 4ZZ -0.00871 0.00008 -0.00002 0.00004 0.00010 43 4XY 0.00000 0.00002 -0.00004 0.00001 -0.00017 44 4XZ 0.00007 -0.00002 0.00001 -0.00001 0.00046 45 4YZ 0.00005 0.00000 0.00002 0.00000 0.00036 46 4 C 1S -0.00003 0.00002 -0.00001 0.00001 0.00004 47 2S 0.00002 0.00009 -0.00001 -0.00003 0.00006 48 2PX -0.00042 -0.00002 0.00006 0.00002 -0.00002 49 2PY 0.00021 -0.00002 -0.00007 0.00009 0.00006 50 2PZ -0.00011 -0.00001 0.00005 0.00001 -0.00007 51 3S 0.00026 -0.00214 -0.00038 0.00167 -0.00184 52 3PX 0.00332 -0.00202 -0.00004 0.00041 -0.00302 53 3PY -0.00179 -0.00025 -0.00022 0.00072 -0.00010 54 3PZ 0.00065 -0.00032 0.00008 0.00004 -0.00003 55 4XX 0.00024 0.00004 -0.00006 0.00005 0.00023 56 4YY 0.00005 0.00004 -0.00004 0.00010 0.00003 57 4ZZ -0.00003 0.00003 0.00001 0.00003 0.00003 58 4XY -0.00011 -0.00005 0.00005 0.00003 -0.00009 59 4XZ 0.00008 0.00000 -0.00004 0.00000 -0.00002 60 4YZ -0.00003 -0.00001 0.00000 0.00001 0.00000 61 5 C 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 62 2S 0.00009 0.00006 -0.00002 0.00004 -0.00007 63 2PX -0.00002 0.00006 0.00002 -0.00010 -0.00004 64 2PY -0.00005 0.00005 0.00001 0.00002 0.00006 65 2PZ 0.00001 0.00003 -0.00001 -0.00003 0.00001 66 3S -0.00038 0.00022 0.00024 0.00003 0.00206 67 3PX -0.00003 -0.00182 -0.00021 0.00349 -0.00026 68 3PY 0.00237 -0.00245 -0.00023 -0.00088 -0.00246 69 3PZ 0.00005 -0.00067 -0.00006 0.00078 -0.00045 70 4XX -0.00008 -0.00002 -0.00001 0.00001 0.00002 71 4YY -0.00007 -0.00008 -0.00001 -0.00007 0.00000 72 4ZZ 0.00001 0.00000 -0.00002 -0.00001 -0.00001 73 4XY -0.00002 0.00005 0.00001 -0.00011 0.00001 74 4XZ -0.00001 -0.00001 0.00000 -0.00001 0.00002 75 4YZ 0.00000 -0.00001 0.00000 -0.00002 0.00002 76 6 C 1S 0.00000 0.00001 0.00000 0.00001 0.00001 77 2S 0.00001 0.00003 0.00001 0.00007 0.00004 78 2PX -0.00005 -0.00002 0.00000 0.00001 0.00004 79 2PY -0.00001 0.00007 0.00000 -0.00002 -0.00002 80 2PZ -0.00001 0.00000 0.00000 0.00002 0.00001 81 3S 0.00079 0.00046 -0.00005 -0.00196 -0.00110 82 3PX -0.00033 0.00007 0.00006 0.00185 0.00062 83 3PY -0.00032 0.00008 0.00015 -0.00062 0.00052 84 3PZ -0.00004 0.00006 0.00004 0.00017 0.00020 85 4XX 0.00003 0.00000 0.00000 -0.00010 -0.00003 86 4YY 0.00000 0.00005 0.00000 0.00003 0.00001 87 4ZZ 0.00002 0.00003 0.00001 0.00003 0.00000 88 4XY 0.00000 -0.00003 0.00000 0.00003 0.00000 89 4XZ 0.00000 -0.00002 0.00000 -0.00001 -0.00001 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 91 7 C 1S 0.00001 0.00001 0.00000 0.00000 -0.00001 92 2S 0.00004 0.00005 0.00000 0.00001 -0.00003 93 2PX -0.00001 -0.00001 -0.00001 0.00002 0.00001 94 2PY 0.00001 -0.00001 0.00000 0.00003 0.00002 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 96 3S -0.00066 -0.00018 0.00015 -0.00006 0.00082 97 3PX 0.00034 0.00009 -0.00002 -0.00061 -0.00034 98 3PY -0.00015 -0.00012 0.00002 -0.00047 0.00011 99 3PZ 0.00003 0.00000 -0.00004 -0.00010 -0.00009 100 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 101 4YY -0.00001 -0.00002 0.00000 -0.00001 0.00000 102 4ZZ 0.00002 0.00002 0.00000 0.00002 -0.00001 103 4XY -0.00001 0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 107 2S -0.00001 0.00001 0.00000 0.00000 -0.00004 108 2PX -0.00005 0.00003 0.00002 -0.00002 0.00000 109 2PY 0.00003 0.00000 0.00000 -0.00001 -0.00002 110 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 111 3S 0.00100 -0.00051 -0.00005 -0.00021 -0.00050 112 3PX -0.00012 0.00019 -0.00005 -0.00036 -0.00018 113 3PY 0.00042 -0.00010 -0.00005 0.00001 -0.00024 114 3PZ 0.00003 0.00003 0.00010 -0.00009 -0.00001 115 4XX 0.00003 0.00000 -0.00002 0.00000 0.00002 116 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 117 4ZZ 0.00001 0.00000 -0.00001 0.00000 -0.00003 118 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00002 119 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 121 9 C 1S 0.00002 0.00000 0.00002 0.00001 -0.00001 122 2S 0.00018 -0.00001 0.00001 0.00006 0.00001 123 2PX 0.00000 -0.00001 -0.00005 0.00002 0.00003 124 2PY -0.00002 0.00003 0.00002 -0.00001 -0.00004 125 2PZ 0.00000 -0.00001 0.00007 0.00000 0.00000 126 3S -0.00186 0.00058 -0.00021 -0.00028 0.00032 127 3PX -0.00114 0.00077 0.00017 -0.00037 0.00084 128 3PY -0.00091 0.00011 -0.00003 -0.00005 0.00067 129 3PZ -0.00034 0.00014 -0.00019 -0.00004 0.00003 130 4XX -0.00004 -0.00001 0.00007 0.00000 -0.00007 131 4YY -0.00008 0.00000 0.00005 -0.00003 0.00002 132 4ZZ 0.00004 0.00000 0.00005 0.00002 -0.00003 133 4XY -0.00001 0.00002 -0.00002 0.00000 0.00008 134 4XZ -0.00003 0.00000 -0.00001 0.00000 0.00000 135 4YZ -0.00003 0.00000 -0.00001 0.00000 -0.00002 136 10 H 1S -0.00002 0.00004 0.00008 -0.00001 -0.00002 137 2S -0.00049 0.00021 -0.00001 -0.00012 0.00057 138 11 H 1S 0.00001 0.00001 0.00000 0.00002 -0.00001 139 2S 0.00004 -0.00001 -0.00001 0.00003 -0.00002 140 12 H 1S -0.00001 0.00000 0.00000 0.00004 0.00000 141 2S -0.00009 -0.00005 0.00000 0.00014 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3PZ 0.01222 0.14837 0.99280 0.36177 -0.08858 70 4XX 0.37459 0.62167 -0.56292 -0.07236 -0.63682 71 4YY 0.21179 0.67778 -0.63424 0.09036 -0.87196 72 4ZZ 0.26779 0.55943 -0.43901 0.01011 -0.58331 73 4XY -0.08589 0.06969 -0.00476 0.04374 0.07569 74 4XZ 0.01851 0.01768 -0.03099 -0.00945 0.00047 75 4YZ -0.02110 0.03103 0.02194 0.02691 -0.01755 76 6 C 1S -0.23927 0.06356 -0.02513 0.10639 0.09028 77 2S 1.36034 -0.24986 0.11920 -0.49822 -0.56651 78 2PX 0.04942 0.02617 -0.04822 -0.01244 -0.14369 79 2PY 0.10597 -0.12761 -0.00418 -0.10318 -0.02224 80 2PZ 0.01505 -0.00452 -0.00055 -0.00822 -0.02998 81 3S 2.14338 -0.57460 -1.00314 -1.95925 0.74192 82 3PX -0.58391 0.11570 0.63561 0.72026 -0.68297 83 3PY -0.31591 0.07535 -0.57137 0.14627 0.06666 84 3PZ -0.11723 0.03104 -0.02148 0.09986 -0.07648 85 4XX -0.94662 0.15268 -0.02812 0.37475 0.52143 86 4YY -1.10829 0.31968 -0.14540 0.51731 0.38541 87 4ZZ -0.88849 0.23255 -0.08508 0.38337 0.33435 88 4XY 0.11259 -0.01479 0.02093 -0.06690 -0.05215 89 4XZ 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109 2PY 0.04901 0.16354 -0.03102 0.09709 0.02658 110 2PZ -0.02459 0.01517 -0.00795 0.01336 0.00573 111 3S -0.14531 -1.28529 1.37696 -1.47076 1.04947 112 3PX 0.13045 -0.13629 -0.41097 -0.09299 -0.18905 113 3PY 0.06400 -0.36587 0.40624 -0.56490 0.17776 114 3PZ 0.01888 -0.06233 -0.05124 -0.06950 -0.00123 115 4XX 0.48805 1.09124 -0.32269 0.68383 -0.10469 116 4YY 0.37780 0.87042 -0.25187 0.53692 -0.05842 117 4ZZ 0.38149 0.83533 -0.22251 0.51749 -0.02628 118 4XY -0.10701 0.05373 -0.03697 0.06479 0.03180 119 4XZ 0.01392 0.05856 -0.02679 0.03870 -0.01719 120 4YZ -0.01981 0.01186 -0.01110 0.01343 0.00462 121 9 C 1S -0.23869 -0.08506 0.05459 -0.03650 0.08602 122 2S 1.45832 0.56216 -0.12864 0.16380 -0.40491 123 2PX -0.09757 -0.10901 0.06010 -0.06760 0.01476 124 2PY -0.07753 0.07548 -0.06375 0.03002 0.09823 125 2PZ -0.03075 -0.02219 0.01232 0.00008 0.01688 126 3S 1.00002 0.02324 -1.35668 0.79472 -1.64356 127 3PX -0.25859 -0.46259 -1.36688 0.06442 -1.09438 128 3PY -0.03451 -0.23928 -0.29262 0.20023 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2PZ 0.01099 -0.01245 -0.05215 -0.01923 0.02848 149 3S -0.19387 -0.11688 -1.53121 -0.25972 -0.77378 150 3PX 0.30557 -0.53109 -4.83795 -1.74723 1.27807 151 3PY 0.79099 0.20887 -0.13666 -0.67877 2.24226 152 3PZ 0.17671 -0.13387 -1.63523 -0.64701 0.63151 153 4XX 0.19446 -0.39694 0.14220 -0.42037 1.21381 154 4YY 0.14557 -0.50607 0.23543 -0.40983 1.26559 155 4ZZ 0.16915 -0.31907 0.06573 -0.34638 0.95991 156 4XY 0.00905 0.03016 0.05850 0.02900 0.00140 157 4XZ 0.01295 -0.03326 0.04642 -0.03772 0.11066 158 4YZ 0.00060 -0.01448 0.02834 0.00140 0.03049 159 15 O 1S 0.00619 0.06429 0.36735 0.11933 -0.01274 160 2S -0.02262 0.05310 0.77814 0.23839 -0.02086 161 2PX 0.00174 0.04872 0.12533 0.04663 -0.04509 162 2PY 0.01372 -0.04061 -0.14584 -0.06855 0.06321 163 2PZ 0.00960 0.01677 0.04093 0.01840 -0.00219 164 3S 0.01912 -0.82600 -6.05719 -1.95544 0.35608 165 3PX -0.19188 -0.15459 -0.98758 -0.05531 -0.47868 166 3PY -0.14490 0.06189 1.17171 0.46125 -0.37246 167 3PZ -0.09821 -0.06163 -0.30235 -0.00427 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0.03487 49 2PY -0.01225 50 2PZ -0.00012 51 3S -4.26777 52 3PX -3.03470 53 3PY 0.79399 54 3PZ -0.50666 55 4XX 1.37461 56 4YY 1.39727 57 4ZZ 1.00294 58 4XY 0.02231 59 4XZ 0.09360 60 4YZ 0.04085 61 5 C 1S -0.23616 62 2S 1.11927 63 2PX 0.03876 64 2PY 0.15590 65 2PZ 0.01772 66 3S 4.27009 67 3PX -0.36777 68 3PY -2.42771 69 3PZ -0.24476 70 4XX -1.16413 71 4YY -1.01724 72 4ZZ -0.82159 73 4XY -0.08363 74 4XZ -0.07990 75 4YZ -0.03923 76 6 C 1S 0.16283 77 2S -0.81555 78 2PX -0.08819 79 2PY -0.06216 80 2PZ -0.02201 81 3S -3.21971 82 3PX 1.01726 83 3PY 1.03363 84 3PZ 0.26298 85 4XX 0.74911 86 4YY 0.80447 87 4ZZ 0.53875 88 4XY -0.15436 89 4XZ 0.02976 90 4YZ -0.00364 91 7 C 1S -0.15689 92 2S 0.63158 93 2PX 0.11529 94 2PY -0.06926 95 2PZ 0.01280 96 3S 3.18123 97 3PX -1.26913 98 3PY 0.67036 99 3PZ -0.16434 100 4XX -0.58412 101 4YY -0.75978 102 4ZZ -0.52911 103 4XY -0.08248 104 4XZ -0.02009 105 4YZ -0.03662 106 8 C 1S 0.14687 107 2S -0.66476 108 2PX -0.01345 109 2PY 0.09621 110 2PZ 0.00431 111 3S 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0.00318 46 4 C 1S 1.99206 47 2S 0.71652 48 2PX 0.61982 49 2PY 0.77872 50 2PZ 0.62281 51 3S 0.43522 52 3PX 0.05150 53 3PY 0.08313 54 3PZ 0.37107 55 4XX 0.00658 56 4YY 0.00384 57 4ZZ -0.02441 58 4XY 0.02165 59 4XZ 0.01023 60 4YZ 0.00825 61 5 C 1S 1.99190 62 2S 0.70779 63 2PX 0.76035 64 2PY 0.72912 65 2PZ 0.60950 66 3S 0.50217 67 3PX 0.13189 68 3PY 0.13073 69 3PZ 0.41950 70 4XX 0.00147 71 4YY 0.00509 72 4ZZ -0.02250 73 4XY 0.01178 74 4XZ 0.00626 75 4YZ 0.00402 76 6 C 1S 1.99192 77 2S 0.71518 78 2PX 0.75191 79 2PY 0.77374 80 2PZ 0.54845 81 3S 0.54761 82 3PX 0.27544 83 3PY 0.17345 84 3PZ 0.38961 85 4XX 0.00572 86 4YY 0.00479 87 4ZZ -0.02345 88 4XY 0.01396 89 4XZ 0.00398 90 4YZ 0.00531 91 7 C 1S 1.99190 92 2S 0.71016 93 2PX 0.75017 94 2PY 0.75957 95 2PZ 0.57284 96 3S 0.51632 97 3PX 0.21257 98 3PY 0.18157 99 3PZ 0.41577 100 4XX 0.01064 101 4YY 0.00167 102 4ZZ -0.02342 103 4XY 0.01268 104 4XZ 0.00300 105 4YZ 0.00526 106 8 C 1S 1.99191 107 2S 0.71420 108 2PX 0.75527 109 2PY 0.75806 110 2PZ 0.55804 111 3S 0.52674 112 3PX 0.17814 113 3PY 0.24020 114 3PZ 0.40385 115 4XX 0.00008 116 4YY 0.01445 117 4ZZ -0.02356 118 4XY 0.01059 119 4XZ 0.00627 120 4YZ 0.00248 121 9 C 1S 1.99187 122 2S 0.71146 123 2PX 0.76378 124 2PY 0.74564 125 2PZ 0.58546 126 3S 0.49853 127 3PX 0.20371 128 3PY 0.20317 129 3PZ 0.41527 130 4XX 0.00817 131 4YY 0.00448 132 4ZZ -0.02335 133 4XY 0.01185 134 4XZ 0.00413 135 4YZ 0.00503 136 10 H 1S 0.52989 137 2S 0.31231 138 11 H 1S 0.53185 139 2S 0.31956 140 12 H 1S 0.53162 141 2S 0.32229 142 13 H 1S 0.52481 143 2S 0.29546 144 14 C 1S 1.99202 145 2S 0.72241 146 2PX 0.66904 147 2PY 0.73018 148 2PZ 0.53802 149 3S 0.28966 150 3PX 0.02736 151 3PY 0.13280 152 3PZ 0.25156 153 4XX 0.01757 154 4YY 0.01248 155 4ZZ -0.02361 156 4XY 0.03380 157 4XZ 0.02291 158 4YZ 0.01269 159 15 O 1S 1.99223 160 2S 0.90339 161 2PX 0.87726 162 2PY 1.01662 163 2PZ 1.04078 164 3S 0.98140 165 3PX 0.47171 166 3PY 0.60894 167 3PZ 0.68400 168 4XX 0.01141 169 4YY -0.00034 170 4ZZ -0.00868 171 4XY 0.01314 172 4XZ 0.00275 173 4YZ 0.00532 174 16 H 1S 0.46070 175 2S 0.10615 176 17 O 1S 1.99241 177 2S 0.90477 178 2PX 0.96159 179 2PY 1.05550 180 2PZ 0.86116 181 3S 1.03803 182 3PX 0.50939 183 3PY 0.58773 184 3PZ 0.54730 185 4XX -0.00510 186 4YY -0.01025 187 4ZZ -0.00820 188 4XY 0.00766 189 4XZ 0.00645 190 4YZ 0.00411 191 18 O 1S 1.99251 192 2S 0.90908 193 2PX 1.09847 194 2PY 0.89207 195 2PZ 0.88395 196 3S 1.03249 197 3PX 0.64879 198 3PY 0.47222 199 3PZ 0.49048 200 4XX -0.01368 201 4YY -0.00244 202 4ZZ -0.00304 203 4XY 0.00428 204 4XZ 0.00372 205 4YZ 0.00845 206 19 H 1S 0.52069 207 2S 0.28033 208 20 H 1S 0.51725 209 2S 0.28374 210 21 H 1S 0.51810 211 2S 0.28759 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.264764 0.359827 -0.095425 0.003104 -0.000301 0.000005 2 C 0.359827 4.322371 0.188295 -0.004589 -0.000782 0.000028 3 O -0.095425 0.188295 8.467495 0.158054 -0.049610 0.004266 4 C 0.003104 -0.004589 0.158054 4.708050 0.478663 -0.047025 5 C -0.000301 -0.000782 -0.049610 0.478663 5.138214 0.498074 6 C 0.000005 0.000028 0.004266 -0.047025 0.498074 5.005557 7 C 0.000000 0.000020 0.000039 -0.038696 -0.030936 0.489101 8 C 0.000002 0.000149 0.003673 -0.010248 -0.036246 -0.022257 9 C 0.000340 -0.003316 -0.048015 0.518578 -0.045294 -0.044181 10 H -0.000162 0.003395 -0.006168 -0.034573 0.005163 0.000485 11 H 0.000000 -0.000014 -0.000054 0.003707 0.000807 0.004072 12 H 0.000000 0.000000 0.000002 0.000807 0.003515 -0.038172 13 H 0.000000 -0.000001 -0.000047 0.004969 -0.040205 0.354384 14 C -0.000081 0.000198 -0.006053 -0.036796 0.251653 -0.034168 15 O -0.000422 0.001051 -0.019371 -0.005038 -0.085207 0.005211 16 H 0.000728 -0.001861 0.044904 -0.006282 0.002775 -0.000449 17 O 0.000000 0.000001 -0.000001 0.002286 -0.100800 0.002703 18 O -0.068139 0.596079 -0.075316 0.002284 -0.000480 -0.000009 19 H 0.362755 -0.023823 0.003287 -0.000060 0.000002 0.000000 20 H 0.355300 -0.018854 0.000778 -0.000273 0.000081 0.000000 21 H 0.355691 -0.021535 0.003268 0.000081 -0.000006 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000002 0.000340 -0.000162 0.000000 0.000000 2 C 0.000020 0.000149 -0.003316 0.003395 -0.000014 0.000000 3 O 0.000039 0.003673 -0.048015 -0.006168 -0.000054 0.000002 4 C -0.038696 -0.010248 0.518578 -0.034573 0.003707 0.000807 5 C -0.030936 -0.036246 -0.045294 0.005163 0.000807 0.003515 6 C 0.489101 -0.022257 -0.044181 0.000485 0.004072 -0.038172 7 C 4.908256 0.528555 -0.031351 0.004354 -0.039721 0.362971 8 C 0.528555 4.871339 0.519585 -0.038822 0.359131 -0.041882 9 C -0.031351 0.519585 4.933938 0.353375 -0.037323 0.004423 10 H 0.004354 -0.038822 0.353375 0.557821 -0.005304 -0.000154 11 H -0.039721 0.359131 -0.037323 -0.005304 0.571173 -0.004904 12 H 0.362971 -0.041882 0.004423 -0.000154 -0.004904 0.572021 13 H -0.038897 0.004167 0.000480 0.000013 -0.000159 -0.004617 14 C 0.005949 -0.000245 0.004516 -0.000066 0.000008 -0.000103 15 O -0.000042 -0.000005 -0.000026 0.000004 0.000000 0.000000 16 H -0.000021 -0.000018 0.000795 -0.000007 0.000000 0.000000 17 O 0.001106 -0.000012 -0.000061 0.000000 0.000000 0.000001 18 O 0.000007 -0.000144 0.002754 0.002848 -0.000005 0.000000 19 H 0.000000 0.000000 0.000005 0.000009 0.000000 0.000000 20 H 0.000000 0.000000 -0.000008 0.000003 0.000000 0.000000 21 H 0.000000 -0.000001 -0.000013 -0.000013 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000081 -0.000422 0.000728 0.000000 -0.068139 2 C -0.000001 0.000198 0.001051 -0.001861 0.000001 0.596079 3 O -0.000047 -0.006053 -0.019371 0.044904 -0.000001 -0.075316 4 C 0.004969 -0.036796 -0.005038 -0.006282 0.002286 0.002284 5 C -0.040205 0.251653 -0.085207 0.002775 -0.100800 -0.000480 6 C 0.354384 -0.034168 0.005211 -0.000449 0.002703 -0.000009 7 C -0.038897 0.005949 -0.000042 -0.000021 0.001106 0.000007 8 C 0.004167 -0.000245 -0.000005 -0.000018 -0.000012 -0.000144 9 C 0.000480 0.004516 -0.000026 0.000795 -0.000061 0.002754 10 H 0.000013 -0.000066 0.000004 -0.000007 0.000000 0.002848 11 H -0.000159 0.000008 0.000000 0.000000 0.000000 -0.000005 12 H -0.004617 -0.000103 0.000000 0.000000 0.000001 0.000000 13 H 0.530470 -0.008815 0.000394 -0.000068 0.018203 0.000000 14 C -0.008815 4.389250 0.282054 -0.014286 0.595888 0.000016 15 O 0.000394 0.282054 8.289539 0.210213 -0.079150 -0.000008 16 H -0.000068 -0.014286 0.210213 0.325637 0.003582 0.000202 17 O 0.018203 0.595888 -0.079150 0.003582 8.008800 0.000000 18 O 0.000000 0.000016 -0.000008 0.000202 0.000000 7.952880 19 H 0.000000 0.000001 0.000001 0.000013 0.000000 0.002350 20 H 0.000000 -0.000022 0.000718 0.000980 0.000000 0.000795 21 H 0.000000 0.000003 -0.000002 0.000023 0.000000 0.001241 19 20 21 1 C 0.362755 0.355300 0.355691 2 C -0.023823 -0.018854 -0.021535 3 O 0.003287 0.000778 0.003268 4 C -0.000060 -0.000273 0.000081 5 C 0.000002 0.000081 -0.000006 6 C 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 -0.000001 9 C 0.000005 -0.000008 -0.000013 10 H 0.000009 0.000003 -0.000013 11 H 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 C 0.000001 -0.000022 0.000003 15 O 0.000001 0.000718 -0.000002 16 H 0.000013 0.000980 0.000023 17 O 0.000000 0.000000 0.000000 18 O 0.002350 0.000795 0.001241 19 H 0.497283 -0.019976 -0.020835 20 H -0.019976 0.505295 -0.023830 21 H -0.020835 -0.023830 0.511620 Mulliken charges: 1 1 C -0.537986 2 C 0.603360 3 O -0.573999 4 C 0.302998 5 C 0.010920 6 C -0.177623 7 C -0.120696 8 C -0.136716 9 C -0.129201 10 H 0.157799 11 H 0.148588 12 H 0.146092 13 H 0.179730 14 C 0.571099 15 O -0.599914 16 H 0.433142 17 O -0.452545 18 O -0.417354 19 H 0.198987 20 H 0.199014 21 H 0.194307 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054322 2 C 0.603360 3 O -0.573999 4 C 0.302998 5 C 0.010920 6 C 0.002107 7 C 0.025396 8 C 0.011871 9 C 0.028597 14 C 0.571099 15 O -0.166772 17 O -0.452545 18 O -0.417354 Electronic spatial extent (au): = 2384.4623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5643 Y= -3.3136 Z= -2.0132 Tot= 4.6485 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3894 YY= -81.5263 ZZ= -75.8917 XY= -12.9966 XZ= 3.0043 YZ= 1.2820 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.2131 YY= -7.9239 ZZ= -2.2892 XY= -12.9966 XZ= 3.0043 YZ= 1.2820 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.0423 YYY= -42.8035 ZZZ= 0.1379 XYY= -12.3264 XXY= -3.6435 XXZ= -8.3364 XZZ= -5.5612 YZZ= 10.9196 YYZ= -8.7509 XYZ= -9.7952 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1567.4948 YYYY= -1185.2902 ZZZZ= -142.7337 XXXY= -60.8359 XXXZ= 21.5476 YYYX= -59.3226 YYYZ= 0.1328 ZZZX= 6.0090 ZZZY= -4.0531 XXYY= -502.7377 XXZZ= -329.3614 YYZZ= -221.9811 XXYZ= -0.7242 YYXZ= -1.8591 ZZXY= 5.7542 N-N= 7.732863362245D+02 E-N=-3.060766282999D+03 KE= 6.428187072269D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.235292 29.021307 2 O -19.184535 29.024140 3 O -19.172745 29.026643 4 O -19.128180 29.025682 5 O -10.353924 15.887301 6 O -10.320412 15.887493 7 O -10.281193 15.885295 8 O -10.223717 15.880601 9 O -10.223441 15.880250 10 O -10.216330 15.878497 11 O -10.214472 15.881301 12 O -10.210103 15.878390 13 O -10.208433 15.882588 14 O -1.136971 2.486121 15 O -1.093687 2.514606 16 O -1.057199 2.811780 17 O -1.011194 2.778836 18 O -0.879036 1.566927 19 O -0.799169 1.609898 20 O -0.779170 1.640902 21 O -0.755420 1.644668 22 O -0.667773 1.823838 23 O -0.651140 1.632548 24 O -0.612674 1.941674 25 O -0.596060 1.538832 26 O -0.545747 1.626691 27 O -0.519537 1.735935 28 O -0.514065 1.918596 29 O -0.507202 1.485128 30 O -0.488202 1.426731 31 O -0.472268 1.524857 32 O -0.451699 1.319057 33 O -0.445882 1.562984 34 O -0.436993 1.577306 35 O -0.433040 2.039000 36 O -0.426550 1.785167 37 O -0.414063 1.676826 38 O -0.404695 1.844428 39 O -0.384939 1.594519 40 O -0.377205 1.395629 41 O -0.364138 1.881486 42 O -0.341684 2.201849 43 O -0.310358 2.255920 44 O -0.306539 2.403852 45 O -0.274273 2.009172 46 O -0.268578 1.741746 47 O -0.265125 1.372355 48 V -0.053745 1.659202 49 V -0.029897 1.731482 50 V -0.010660 1.814537 51 V 0.052602 1.964866 52 V 0.070288 1.524884 53 V 0.080216 1.137881 54 V 0.118178 1.305193 55 V 0.131777 1.446076 56 V 0.141513 1.170167 57 V 0.145174 1.523698 58 V 0.153910 1.610829 59 V 0.162014 1.348609 60 V 0.170620 1.537165 61 V 0.185362 1.566150 62 V 0.208435 2.320596 63 V 0.231193 2.368756 64 V 0.258590 1.988750 65 V 0.264125 2.322348 66 V 0.294894 2.038363 67 V 0.307824 1.734952 68 V 0.320323 1.796639 69 V 0.325060 1.891356 70 V 0.376345 2.510315 71 V 0.386929 1.917152 72 V 0.479842 1.976625 73 V 0.486397 2.024042 74 V 0.504311 2.243725 75 V 0.509912 2.032319 76 V 0.525062 2.104395 77 V 0.530024 2.171276 78 V 0.536132 2.182162 79 V 0.549307 2.376886 80 V 0.552659 2.089202 81 V 0.565062 1.995715 82 V 0.576368 2.445754 83 V 0.588493 2.283552 84 V 0.592551 1.944134 85 V 0.601530 2.156136 86 V 0.607971 2.187932 87 V 0.621178 2.194636 88 V 0.627659 2.421722 89 V 0.653283 2.890430 90 V 0.664593 2.174815 91 V 0.670455 2.813191 92 V 0.685964 2.294583 93 V 0.718310 2.813180 94 V 0.729009 2.495832 95 V 0.758520 2.385764 96 V 0.796051 2.415102 97 V 0.802217 2.621176 98 V 0.815878 2.650551 99 V 0.821956 2.738829 100 V 0.829597 2.591208 101 V 0.838748 2.489089 102 V 0.860390 2.553741 103 V 0.872898 2.586656 104 V 0.879400 2.548213 105 V 0.886308 2.606545 106 V 0.913993 2.811028 107 V 0.924151 2.736951 108 V 0.941876 2.796037 109 V 0.952794 3.020526 110 V 0.961143 2.541698 111 V 0.996764 2.740266 112 V 1.005757 3.015486 113 V 1.035050 3.035111 114 V 1.056056 2.633540 115 V 1.061360 2.770237 116 V 1.070584 2.639900 117 V 1.089621 2.966524 118 V 1.102503 2.814776 119 V 1.118639 2.727910 120 V 1.162375 2.549705 121 V 1.176680 2.709144 122 V 1.205815 2.881204 123 V 1.239268 2.736717 124 V 1.250613 2.802099 125 V 1.276056 2.837768 126 V 1.327608 2.535554 127 V 1.358908 2.857212 128 V 1.379111 2.730112 129 V 1.407193 2.750216 130 V 1.416731 2.776381 131 V 1.420961 2.697267 132 V 1.429474 2.694278 133 V 1.454954 2.705534 134 V 1.467177 2.687522 135 V 1.479994 2.737623 136 V 1.501844 2.860644 137 V 1.509820 2.791989 138 V 1.567253 3.020763 139 V 1.625202 3.041251 140 V 1.640862 3.046022 141 V 1.672906 3.039977 142 V 1.684740 2.809817 143 V 1.712255 2.967100 144 V 1.754527 2.940884 145 V 1.770989 3.031587 146 V 1.773572 3.128306 147 V 1.778312 3.130208 148 V 1.785975 3.154636 149 V 1.827147 3.252135 150 V 1.848168 3.143118 151 V 1.855557 3.363365 152 V 1.857504 3.173076 153 V 1.874813 3.240261 154 V 1.905551 3.247234 155 V 1.920754 3.444822 156 V 1.936271 3.296977 157 V 1.940461 3.343784 158 V 1.972318 3.430122 159 V 1.979475 3.366241 160 V 2.014397 3.462537 161 V 2.035194 3.558333 162 V 2.064300 3.415414 163 V 2.089839 3.580490 164 V 2.123220 3.551135 165 V 2.138188 3.391131 166 V 2.162445 3.633553 167 V 2.185858 3.613274 168 V 2.213515 3.503782 169 V 2.254799 3.644350 170 V 2.269631 3.670624 171 V 2.276922 3.676928 172 V 2.291306 3.649362 173 V 2.325031 3.691249 174 V 2.372708 3.939580 175 V 2.393512 3.790012 176 V 2.452630 4.171507 177 V 2.485088 4.113285 178 V 2.495302 3.925417 179 V 2.538321 4.215401 180 V 2.575113 4.131210 181 V 2.592635 3.956181 182 V 2.617207 4.099249 183 V 2.652568 4.360268 184 V 2.658719 4.130503 185 V 2.679312 4.478213 186 V 2.705954 4.526608 187 V 2.723406 4.570544 188 V 2.766693 4.485449 189 V 2.801421 4.573569 190 V 2.828059 4.725477 191 V 2.872827 4.755392 192 V 2.947183 5.006455 193 V 2.986756 5.029814 194 V 3.011458 4.889534 195 V 3.085987 5.046362 196 V 3.099955 4.804987 197 V 3.238012 5.166695 198 V 3.418463 5.283737 199 V 3.898959 10.501737 200 V 4.008307 10.386219 201 V 4.059817 10.335771 202 V 4.072279 10.292458 203 V 4.102617 10.455621 204 V 4.126802 10.212085 205 V 4.218920 10.531703 206 V 4.304733 10.396683 207 V 4.392594 10.511670 208 V 4.401333 11.467419 209 V 4.438483 10.498071 210 V 4.531267 11.142962 211 V 4.760977 10.559405 Total kinetic energy from orbitals= 6.428187072269D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286675/Gau-30000.EIn" output file "/scratch/webmo-13362/286675/Gau-30000.EOu" message file "/scratch/webmo-13362/286675/Gau-30000.EMs" fchk file "/scratch/webmo-13362/286675/Gau-30000.EFC" mat. el file "/scratch/webmo-13362/286675/Gau-30000.EUF" Writing Wrt12E file "/scratch/webmo-13362/286675/Gau-30000.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 1996-2017 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: C9H8O4 aspirin H-bond anti C1 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.22368 2 C 1 s Val( 2s) 1.14468 -0.24418 3 C 1 s Ryd( 3s) 0.00031 1.31628 4 C 1 s Ryd( 4s) 0.00003 4.18051 5 C 1 px Val( 2p) 1.15963 -0.12132 6 C 1 px Ryd( 3p) 0.00146 0.57103 7 C 1 py Val( 2p) 1.21837 -0.12715 8 C 1 py Ryd( 3p) 0.00078 0.58257 9 C 1 pz Val( 2p) 1.25732 -0.12971 10 C 1 pz Ryd( 3p) 0.00092 0.61381 11 C 1 dxy Ryd( 3d) 0.00094 2.03462 12 C 1 dxz Ryd( 3d) 0.00066 1.93384 13 C 1 dyz Ryd( 3d) 0.00044 1.92039 14 C 1 dx2y2 Ryd( 3d) 0.00085 2.04854 15 C 1 dz2 Ryd( 3d) 0.00136 2.13181 16 C 2 s Cor( 1s) 2.00000 -10.35389 17 C 2 s Val( 2s) 0.79767 -0.14838 18 C 2 s Ryd( 3s) 0.00381 1.36539 19 C 2 s Ryd( 4s) 0.00036 3.33981 20 C 2 px Val( 2p) 0.81309 -0.05024 21 C 2 px Ryd( 3p) 0.00439 0.78790 22 C 2 py Val( 2p) 0.78318 -0.05532 23 C 2 py Ryd( 3p) 0.01223 0.68255 24 C 2 pz Val( 2p) 0.72905 -0.05819 25 C 2 pz Ryd( 3p) 0.01133 0.61403 26 C 2 dxy Ryd( 3d) 0.00266 2.27677 27 C 2 dxz Ryd( 3d) 0.00271 2.21554 28 C 2 dyz Ryd( 3d) 0.00096 2.41151 29 C 2 dx2y2 Ryd( 3d) 0.00179 2.20305 30 C 2 dz2 Ryd( 3d) 0.00236 2.18372 31 O 3 s Cor( 1s) 2.00000 -19.23522 32 O 3 s Val( 2s) 1.61123 -0.76534 33 O 3 s Ryd( 3s) 0.00126 1.99015 34 O 3 s Ryd( 4s) 0.00007 3.90206 35 O 3 px Val( 2p) 1.42593 -0.34680 36 O 3 px Ryd( 3p) 0.00089 1.46784 37 O 3 py Val( 2p) 1.78610 -0.37088 38 O 3 py Ryd( 3p) 0.00167 1.34017 39 O 3 pz Val( 2p) 1.75330 -0.36837 40 O 3 pz Ryd( 3p) 0.00113 1.07155 41 O 3 dxy Ryd( 3d) 0.00114 2.26092 42 O 3 dxz Ryd( 3d) 0.00143 2.23214 43 O 3 dyz Ryd( 3d) 0.00142 1.93046 44 O 3 dx2y2 Ryd( 3d) 0.00083 2.26053 45 O 3 dz2 Ryd( 3d) 0.00157 1.98879 46 C 4 s Cor( 1s) 2.00000 -10.28115 47 C 4 s Val( 2s) 0.83886 -0.10102 48 C 4 s Ryd( 3s) 0.00114 1.16019 49 C 4 s Ryd( 4s) 0.00012 4.11946 50 C 4 px Val( 2p) 0.78077 -0.02435 51 C 4 px Ryd( 3p) 0.00596 1.07690 52 C 4 py Val( 2p) 1.03753 -0.03431 53 C 4 py Ryd( 3p) 0.00396 0.95416 54 C 4 pz Val( 2p) 1.01061 -0.13870 55 C 4 pz Ryd( 3p) 0.00218 0.65978 56 C 4 dxy Ryd( 3d) 0.00152 2.44900 57 C 4 dxz Ryd( 3d) 0.00100 2.00799 58 C 4 dyz Ryd( 3d) 0.00078 1.96124 59 C 4 dx2y2 Ryd( 3d) 0.00133 2.43406 60 C 4 dz2 Ryd( 3d) 0.00060 2.28648 61 C 5 s Cor( 1s) 2.00000 -10.22341 62 C 5 s Val( 2s) 0.92716 -0.10385 63 C 5 s Ryd( 3s) 0.00117 1.08448 64 C 5 s Ryd( 4s) 0.00009 4.22527 65 C 5 px Val( 2p) 1.10052 -0.04397 66 C 5 px Ryd( 3p) 0.00471 1.08611 67 C 5 py Val( 2p) 1.10725 -0.06254 68 C 5 py Ryd( 3p) 0.00453 1.32761 69 C 5 pz Val( 2p) 1.05825 -0.12574 70 C 5 pz Ryd( 3p) 0.00098 0.72222 71 C 5 dxy Ryd( 3d) 0.00083 2.46776 72 C 5 dxz Ryd( 3d) 0.00059 1.96587 73 C 5 dyz Ryd( 3d) 0.00038 1.90841 74 C 5 dx2y2 Ryd( 3d) 0.00079 2.41107 75 C 5 dz2 Ryd( 3d) 0.00056 2.27127 76 C 6 s Cor( 1s) 2.00000 -10.21003 77 C 6 s Val( 2s) 0.96494 -0.10147 78 C 6 s Ryd( 3s) 0.00064 1.21035 79 C 6 s Ryd( 4s) 0.00006 4.05058 80 C 6 px Val( 2p) 1.13321 -0.04131 81 C 6 px Ryd( 3p) 0.00473 0.93185 82 C 6 py Val( 2p) 1.11621 -0.02608 83 C 6 py Ryd( 3p) 0.00488 0.96578 84 C 6 pz Val( 2p) 0.94687 -0.11309 85 C 6 pz Ryd( 3p) 0.00068 0.63261 86 C 6 dxy Ryd( 3d) 0.00099 2.35045 87 C 6 dxz Ryd( 3d) 0.00046 1.89210 88 C 6 dyz Ryd( 3d) 0.00054 1.89712 89 C 6 dx2y2 Ryd( 3d) 0.00078 2.37970 90 C 6 dz2 Ryd( 3d) 0.00069 2.20076 91 C 7 s Cor( 1s) 2.00000 -10.20847 92 C 7 s Val( 2s) 0.96872 -0.10831 93 C 7 s Ryd( 3s) 0.00049 1.31569 94 C 7 s Ryd( 4s) 0.00005 3.93504 95 C 7 px Val( 2p) 1.17582 -0.05400 96 C 7 px Ryd( 3p) 0.00467 1.05017 97 C 7 py Val( 2p) 1.07865 -0.01734 98 C 7 py Ryd( 3p) 0.00420 0.74216 99 C 7 pz Val( 2p) 1.00291 -0.11514 100 C 7 pz Ryd( 3p) 0.00076 0.61960 101 C 7 dxy Ryd( 3d) 0.00093 2.33662 102 C 7 dxz Ryd( 3d) 0.00044 1.85350 103 C 7 dyz Ryd( 3d) 0.00049 1.93662 104 C 7 dx2y2 Ryd( 3d) 0.00090 2.34360 105 C 7 dz2 Ryd( 3d) 0.00071 2.20016 106 C 8 s Cor( 1s) 2.00000 -10.21625 107 C 8 s Val( 2s) 0.97080 -0.11488 108 C 8 s Ryd( 3s) 0.00047 1.30537 109 C 8 s Ryd( 4s) 0.00005 3.93161 110 C 8 px Val( 2p) 1.05081 -0.01692 111 C 8 px Ryd( 3p) 0.00388 0.68461 112 C 8 py Val( 2p) 1.19789 -0.06236 113 C 8 py Ryd( 3p) 0.00505 1.10821 114 C 8 pz Val( 2p) 0.97097 -0.11761 115 C 8 pz Ryd( 3p) 0.00067 0.61153 116 C 8 dxy Ryd( 3d) 0.00079 2.34406 117 C 8 dxz Ryd( 3d) 0.00058 1.98020 118 C 8 dyz Ryd( 3d) 0.00039 1.80666 119 C 8 dx2y2 Ryd( 3d) 0.00105 2.32430 120 C 8 dz2 Ryd( 3d) 0.00073 2.18946 121 C 9 s Cor( 1s) 2.00000 -10.21449 122 C 9 s Val( 2s) 0.96810 -0.11334 123 C 9 s Ryd( 3s) 0.00071 1.20008 124 C 9 s Ryd( 4s) 0.00007 4.05848 125 C 9 px Val( 2p) 1.15914 -0.05428 126 C 9 px Ryd( 3p) 0.00419 1.00843 127 C 9 py Val( 2p) 1.10412 -0.04075 128 C 9 py Ryd( 3p) 0.00417 0.83779 129 C 9 pz Val( 2p) 1.01439 -0.12297 130 C 9 pz Ryd( 3p) 0.00093 0.63747 131 C 9 dxy Ryd( 3d) 0.00084 2.35484 132 C 9 dxz Ryd( 3d) 0.00054 1.87820 133 C 9 dyz Ryd( 3d) 0.00052 1.89964 134 C 9 dx2y2 Ryd( 3d) 0.00093 2.35177 135 C 9 dz2 Ryd( 3d) 0.00074 2.20009 136 H 10 s Val( 1s) 0.73926 0.09699 137 H 10 s Ryd( 2s) 0.00088 0.59060 138 H 11 s Val( 1s) 0.75199 0.09496 139 H 11 s Ryd( 2s) 0.00075 0.55937 140 H 12 s Val( 1s) 0.75153 0.09977 141 H 12 s Ryd( 2s) 0.00072 0.56292 142 H 13 s Val( 1s) 0.72866 0.12128 143 H 13 s Ryd( 2s) 0.00163 0.61112 144 C 14 s Cor( 1s) 2.00000 -10.32038 145 C 14 s Val( 2s) 0.77104 -0.09640 146 C 14 s Ryd( 3s) 0.00500 1.47326 147 C 14 s Ryd( 4s) 0.00041 3.14759 148 C 14 px Val( 2p) 0.71049 0.02742 149 C 14 px Ryd( 3p) 0.01178 0.80072 150 C 14 py Val( 2p) 0.87760 0.00769 151 C 14 py Ryd( 3p) 0.01208 0.72804 152 C 14 pz Val( 2p) 0.78299 -0.10277 153 C 14 pz Ryd( 3p) 0.00235 0.60922 154 C 14 dxy Ryd( 3d) 0.00254 2.48076 155 C 14 dxz Ryd( 3d) 0.00239 2.25463 156 C 14 dyz Ryd( 3d) 0.00122 2.03103 157 C 14 dx2y2 Ryd( 3d) 0.00374 2.49042 158 C 14 dz2 Ryd( 3d) 0.00124 2.26469 159 O 15 s Cor( 1s) 2.00000 -19.18448 160 O 15 s Val( 2s) 1.67490 -0.74532 161 O 15 s Ryd( 3s) 0.00085 1.96950 162 O 15 s Ryd( 4s) 0.00008 3.84214 163 O 15 px Val( 2p) 1.49371 -0.30422 164 O 15 px Ryd( 3p) 0.00137 1.26802 165 O 15 py Val( 2p) 1.76027 -0.33368 166 O 15 py Ryd( 3p) 0.00095 1.21654 167 O 15 pz Val( 2p) 1.76183 -0.31657 168 O 15 pz Ryd( 3p) 0.00088 1.02881 169 O 15 dxy Ryd( 3d) 0.00364 2.38043 170 O 15 dxz Ryd( 3d) 0.00071 2.02093 171 O 15 dyz Ryd( 3d) 0.00289 1.88039 172 O 15 dx2y2 Ryd( 3d) 0.00234 2.05323 173 O 15 dz2 Ryd( 3d) 0.00165 2.01623 174 H 16 s Val( 1s) 0.49484 0.14104 175 H 16 s Ryd( 2s) 0.00253 0.75586 176 O 17 s Cor( 1s) 2.00000 -19.12807 177 O 17 s Val( 2s) 1.70384 -0.65641 178 O 17 s Ryd( 3s) 0.00075 2.13341 179 O 17 s Ryd( 4s) 0.00007 3.51437 180 O 17 px Val( 2p) 1.63738 -0.25806 181 O 17 px Ryd( 3p) 0.00086 1.26453 182 O 17 py Val( 2p) 1.76158 -0.25049 183 O 17 py Ryd( 3p) 0.00107 1.26173 184 O 17 pz Val( 2p) 1.45771 -0.23684 185 O 17 pz Ryd( 3p) 0.00065 1.07177 186 O 17 dxy Ryd( 3d) 0.00382 2.32923 187 O 17 dxz Ryd( 3d) 0.00281 2.08235 188 O 17 dyz Ryd( 3d) 0.00184 1.95815 189 O 17 dx2y2 Ryd( 3d) 0.00388 2.13216 190 O 17 dz2 Ryd( 3d) 0.00176 2.01684 191 O 18 s Cor( 1s) 2.00000 -19.17262 192 O 18 s Val( 2s) 1.70016 -0.69458 193 O 18 s Ryd( 3s) 0.00057 1.92019 194 O 18 s Ryd( 4s) 0.00006 3.53946 195 O 18 px Val( 2p) 1.80267 -0.28237 196 O 18 px Ryd( 3p) 0.00159 1.14731 197 O 18 py Val( 2p) 1.51991 -0.29642 198 O 18 py Ryd( 3p) 0.00034 1.17254 199 O 18 pz Val( 2p) 1.50585 -0.29310 200 O 18 pz Ryd( 3p) 0.00043 1.13651 201 O 18 dxy Ryd( 3d) 0.00229 1.97317 202 O 18 dxz Ryd( 3d) 0.00208 1.93089 203 O 18 dyz Ryd( 3d) 0.00467 2.40237 204 O 18 dx2y2 Ryd( 3d) 0.00253 2.01833 205 O 18 dz2 Ryd( 3d) 0.00364 1.96305 206 H 19 s Val( 1s) 0.73007 0.08408 207 H 19 s Ryd( 2s) 0.00074 0.62145 208 H 20 s Val( 1s) 0.73162 0.06455 209 H 20 s Ryd( 2s) 0.00080 0.63925 210 H 21 s Val( 1s) 0.73307 0.06658 211 H 21 s Ryd( 2s) 0.00077 0.61934 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.78773 1.99999 4.78000 0.00774 6.78773 C 2 0.83442 2.00000 3.12299 0.04259 5.16558 O 3 -0.58796 2.00000 6.57656 0.01141 8.58796 C 4 0.31364 2.00000 3.66778 0.01859 5.68636 C 5 -0.20781 2.00000 4.19319 0.01462 6.20781 C 6 -0.17569 2.00000 4.16123 0.01446 6.17569 C 7 -0.23973 2.00000 4.22610 0.01364 6.23973 C 8 -0.20414 2.00000 4.19048 0.01367 6.20414 C 9 -0.25938 2.00000 4.24574 0.01364 6.25938 H 10 0.25986 0.00000 0.73926 0.00088 0.74014 H 11 0.24726 0.00000 0.75199 0.00075 0.75274 H 12 0.24775 0.00000 0.75153 0.00072 0.75225 H 13 0.26971 0.00000 0.72866 0.00163 0.73029 C 14 0.81514 2.00000 3.14212 0.04275 5.18486 O 15 -0.70607 2.00000 6.69071 0.01536 8.70607 H 16 0.50263 0.00000 0.49484 0.00253 0.49737 O 17 -0.57803 2.00000 6.56052 0.01752 8.57803 O 18 -0.54679 2.00000 6.52858 0.01821 8.54679 H 19 0.26918 0.00000 0.73007 0.00074 0.73082 H 20 0.26758 0.00000 0.73162 0.00080 0.73242 H 21 0.26616 0.00000 0.73307 0.00077 0.73384 ==================================================================== * Total * 0.00000 25.99995 67.74703 0.25302 94.00000 Natural Population --------------------------------------------------------- Core 25.99995 ( 99.9998% of 26) Valence 67.74703 ( 99.6280% of 68) Natural Minimal Basis 93.74698 ( 99.7308% of 94) Natural Rydberg Basis 0.25302 ( 0.2692% of 94) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.14)2p( 3.64) C 2 [core]2s( 0.80)2p( 2.33)3p( 0.03)3d( 0.01) O 3 [core]2s( 1.61)2p( 4.97)3d( 0.01) C 4 [core]2s( 0.84)2p( 2.83)3p( 0.01)3d( 0.01) C 5 [core]2s( 0.93)2p( 3.27)3p( 0.01) C 6 [core]2s( 0.96)2p( 3.20)3p( 0.01) C 7 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 8 [core]2s( 0.97)2p( 3.22)3p( 0.01) C 9 [core]2s( 0.97)2p( 3.28)3p( 0.01) H 10 1s( 0.74) H 11 1s( 0.75) H 12 1s( 0.75) H 13 1s( 0.73) C 14 [core]2s( 0.77)2p( 2.37)3p( 0.03)3d( 0.01) O 15 [core]2s( 1.67)2p( 5.02)3d( 0.01) H 16 1s( 0.49) O 17 [core]2s( 1.70)2p( 4.86)3d( 0.01) O 18 [core]2s( 1.70)2p( 4.83)3d( 0.02) H 19 1s( 0.73) H 20 1s( 0.73) H 21 1s( 0.73) 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 85.04894 8.95106 13 18 0 15 12 12 2 2 1.89 85.85054 8.14946 13 19 0 14 11 11 3 2 1.86 86.32546 7.67454 13 20 0 13 10 10 4 2 1.85 86.32546 7.67454 13 20 0 13 10 10 5 2 1.84 87.22202 6.77798 13 22 0 12 8 8 6 2 1.82 89.29411 4.70589 13 25 0 9 4 6 7 2 1.81 89.85381 4.14619 13 23 0 11 3 6 8 2 1.66 90.43858 3.56142 13 24 0 10 2 6 9 2 1.65 91.08566 2.91434 13 25 0 9 1 6 10 2 1.64 91.73506 2.26494 13 26 0 8 0 6 11 2 1.63 91.73506 2.26494 13 26 0 8 0 6 12 2 1.54 91.73506 2.26494 13 26 0 8 0 6 13 2 1.53 91.73506 2.26494 13 26 0 8 0 6 14 2 1.52 91.27772 2.72228 13 25 0 9 0 7 15 2 1.47 91.27772 2.72228 13 25 0 9 0 7 16 2 1.45 91.27772 2.72228 13 25 0 9 0 7 17 2 1.44 90.19136 3.80864 13 23 0 11 0 7 18 2 1.43 90.19136 3.80864 13 23 0 11 0 7 19 2 1.42 90.19136 3.80864 13 23 0 11 0 7 20 2 1.41 89.61145 4.38855 13 22 0 12 0 7 21 2 1.64 91.73506 2.26494 13 26 0 8 0 6 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 25.99995 (100.000% of 26) Valence Lewis 65.73510 ( 96.669% of 68) ================== ============================= Total Lewis 91.73506 ( 97.590% of 94) ----------------------------------------------------- Valence non-Lewis 2.10488 ( 2.239% of 94) Rydberg non-Lewis 0.16007 ( 0.170% of 94) ================== ============================= Total non-Lewis 2.26494 ( 2.410% of 94) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) 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) O 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) C 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 11. (2.00000) CR ( 1) O 15 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 17 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. (1.93236) LP ( 1) O 3 s( 36.77%)p 1.72( 63.18%)d 0.00( 0.06%) 0.0000 0.6063 0.0028 0.0002 -0.0918 -0.0020 0.6095 -0.0056 -0.5018 -0.0022 0.0034 -0.0054 0.0182 0.0110 -0.0090 15. (1.81503) LP ( 2) O 3 s( 0.30%)p99.99( 99.62%)d 0.25( 0.07%) 0.0000 0.0547 -0.0047 -0.0017 -0.2053 0.0008 -0.6703 0.0056 -0.7104 -0.0061 0.0037 -0.0047 -0.0019 -0.0098 -0.0247 16. (1.97391) LP ( 1) O 15 s( 42.10%)p 1.37( 57.81%)d 0.00( 0.10%) 0.0000 0.6488 0.0013 0.0016 -0.1465 0.0026 0.7460 -0.0063 0.0076 0.0001 0.0100 0.0025 -0.0001 0.0266 0.0130 17. (1.81049) LP ( 2) O 15 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0034 0.0007 0.0003 -0.3521 0.0039 -0.0816 0.0010 0.9315 -0.0075 0.0129 0.0112 -0.0355 -0.0077 0.0025 18. (1.97894) LP ( 1) O 17 s( 58.59%)p 0.71( 41.36%)d 0.00( 0.05%) 0.0000 0.7654 0.0078 -0.0006 0.4897 0.0011 0.3646 -0.0007 0.2021 0.0003 -0.0166 -0.0100 -0.0070 -0.0046 0.0089 19. (1.84021) LP ( 2) O 17 s( 0.02%)p99.99( 99.75%)d10.26( 0.22%) 0.0000 0.0139 0.0051 0.0008 0.5402 0.0054 -0.8292 -0.0084 0.1344 0.0006 0.0143 -0.0129 0.0089 -0.0421 -0.0045 20. (1.97591) LP ( 1) O 18 s( 57.40%)p 0.74( 42.54%)d 0.00( 0.06%) 0.0000 0.7576 0.0083 -0.0007 0.0429 0.0005 -0.4836 -0.0011 0.4356 0.0000 0.0020 -0.0012 0.0220 0.0104 -0.0039 21. (1.82756) LP ( 2) O 18 s( 0.06%)p99.99( 99.70%)d 3.63( 0.24%) 0.0000 0.0251 -0.0040 -0.0004 -0.9727 -0.0086 0.1228 0.0006 0.1887 0.0032 -0.0343 0.0324 0.0016 -0.0040 -0.0101 22. (1.98576) BD ( 1) C 1- C 2 ( 50.74%) 0.7123* C 1 s( 26.11%)p 2.83( 73.82%)d 0.00( 0.08%) 0.0000 0.5109 -0.0073 -0.0025 0.6877 0.0088 -0.4673 -0.0060 0.2162 0.0035 -0.0209 0.0102 -0.0046 0.0093 -0.0115 ( 49.26%) 0.7018* C 2 s( 40.22%)p 1.49( 59.72%)d 0.00( 0.06%) 0.0000 0.6337 0.0238 -0.0051 -0.6320 0.0094 0.4049 -0.0133 -0.1832 0.0067 -0.0190 0.0141 -0.0029 0.0011 -0.0071 23. (1.98491) BD ( 1) C 1- H 19 ( 63.34%) 0.7959* C 1 s( 25.27%)p 2.95( 74.65%)d 0.00( 0.08%) 0.0000 0.5027 0.0005 0.0006 -0.7041 -0.0028 -0.3033 0.0095 0.3983 -0.0073 0.0142 -0.0182 -0.0110 0.0096 -0.0038 ( 36.66%) 0.6054* H 19 s(100.00%) 1.0000 0.0002 24. (1.97215) BD ( 1) C 1- H 20 ( 63.08%) 0.7942* C 1 s( 24.16%)p 3.14( 75.76%)d 0.00( 0.08%) 0.0000 0.4915 0.0019 0.0009 0.1255 -0.0147 0.8290 0.0005 0.2331 -0.0025 0.0110 0.0053 0.0125 -0.0194 -0.0112 ( 36.92%) 0.6077* H 20 s(100.00%) 1.0000 0.0006 25. (1.97549) BD ( 1) C 1- H 21 ( 63.06%) 0.7941* C 1 s( 24.46%)p 3.09( 75.46%)d 0.00( 0.08%) 0.0000 0.4945 0.0013 0.0008 -0.1191 -0.0121 -0.0333 0.0053 -0.8597 0.0031 -0.0017 0.0018 0.0037 -0.0007 0.0279 ( 36.94%) 0.6078* H 21 s(100.00%) 1.0000 0.0007 26. (1.98716) BD ( 1) C 2- O 3 ( 29.20%) 0.5404* C 2 s( 25.34%)p 2.94( 74.39%)d 0.01( 0.26%) 0.0000 0.5034 -0.0019 0.0068 0.7397 0.0137 0.1893 0.0239 -0.3993 -0.0267 0.0231 -0.0369 -0.0080 0.0254 -0.0059 ( 70.80%) 0.8414* O 3 s( 30.20%)p 2.31( 69.69%)d 0.00( 0.11%) 0.0000 0.5495 -0.0061 0.0004 -0.6408 -0.0065 -0.2564 0.0071 0.4695 0.0020 0.0138 -0.0233 -0.0174 0.0060 0.0045 27. (1.99724) BD ( 1) C 2- O 18 ( 33.75%) 0.5809* C 2 s( 34.44%)p 1.90( 65.40%)d 0.00( 0.16%) 0.0000 0.5858 -0.0343 0.0056 0.0540 -0.0077 -0.5822 -0.0482 0.5545 0.0486 -0.0039 0.0075 -0.0306 -0.0228 0.0096 ( 66.25%) 0.8140* O 18 s( 42.50%)p 1.34( 57.12%)d 0.01( 0.38%) 0.0000 0.6518 -0.0144 0.0016 -0.0090 0.0001 0.5651 -0.0077 -0.5016 0.0069 -0.0005 0.0016 -0.0523 -0.0304 0.0123 28. (1.99125) BD ( 2) C 2- O 18 ( 32.05%) 0.5661* C 2 s( 0.02%)p99.99( 99.72%)d14.05( 0.26%) 0.0000 0.0136 0.0005 0.0000 -0.2158 0.0052 -0.6756 0.0204 -0.7024 0.0181 0.0065 -0.0100 0.0035 -0.0261 -0.0419 ( 67.95%) 0.8243* O 18 s( 0.01%)p 1.00( 99.67%)d 0.00( 0.32%) 0.0000 0.0094 0.0000 0.0002 -0.2221 0.0025 -0.6541 0.0051 -0.7207 0.0062 -0.0086 0.0095 -0.0044 0.0272 0.0481 29. (1.99028) BD ( 1) O 3- C 4 ( 69.13%) 0.8315* O 3 s( 32.69%)p 2.06( 67.20%)d 0.00( 0.11%) 0.0000 0.5718 -0.0031 0.0002 0.7330 0.0019 -0.3355 0.0024 0.1489 -0.0072 -0.0216 0.0142 -0.0133 0.0107 -0.0107 ( 30.87%) 0.5556* C 4 s( 22.88%)p 3.36( 76.92%)d 0.01( 0.19%) 0.0000 0.4781 -0.0153 0.0047 -0.8012 -0.0161 0.3340 0.0208 -0.1208 -0.0218 -0.0272 0.0083 -0.0045 0.0259 -0.0205 30. (1.97586) BD ( 1) C 4- C 5 ( 49.54%) 0.7039* C 4 s( 37.90%)p 1.64( 62.04%)d 0.00( 0.06%) 0.0000 0.6157 0.0008 -0.0023 0.5681 -0.0178 0.5291 0.0034 0.1317 0.0013 0.0198 0.0048 0.0042 -0.0012 -0.0109 ( 50.46%) 0.7103* C 5 s( 34.95%)p 1.86( 64.99%)d 0.00( 0.06%) 0.0000 0.5912 -0.0087 -0.0012 -0.6510 -0.0109 -0.4502 0.0089 -0.1522 -0.0009 0.0175 0.0072 0.0047 0.0059 -0.0132 31. (1.66414) BD ( 2) C 4- C 5 ( 48.36%) 0.6954* C 4 s( 0.01%)p99.99( 99.95%)d 3.12( 0.03%) 0.0000 0.0094 0.0048 0.0005 -0.1720 0.0166 -0.0701 0.0001 0.9822 -0.0037 -0.0026 0.0168 0.0060 -0.0018 0.0046 ( 51.64%) 0.7186* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0031 0.0004 0.0002 -0.1752 -0.0014 -0.0742 0.0035 0.9815 0.0092 0.0026 -0.0090 -0.0121 0.0004 -0.0051 32. (1.97940) BD ( 1) C 4- C 9 ( 50.75%) 0.7124* C 4 s( 39.06%)p 1.56( 60.90%)d 0.00( 0.05%) 0.0000 0.6249 0.0044 0.0000 0.0571 -0.0149 -0.7764 -0.0005 -0.0512 -0.0073 -0.0022 -0.0004 0.0031 -0.0184 -0.0110 ( 49.25%) 0.7018* C 9 s( 34.18%)p 1.92( 65.74%)d 0.00( 0.08%) 0.0000 0.5846 -0.0070 0.0017 -0.1293 -0.0270 0.7981 0.0070 0.0550 -0.0053 -0.0045 0.0013 0.0037 -0.0211 -0.0168 33. (1.96893) BD ( 1) C 5- C 6 ( 51.67%) 0.7188* C 5 s( 34.72%)p 1.88( 65.24%)d 0.00( 0.05%) 0.0000 0.5892 -0.0087 -0.0009 0.7332 0.0139 -0.3218 0.0115 0.1046 0.0031 -0.0125 0.0047 -0.0011 0.0093 -0.0136 ( 48.33%) 0.6952* C 6 s( 34.31%)p 1.91( 65.62%)d 0.00( 0.07%) 0.0000 0.5857 -0.0073 0.0024 -0.7300 -0.0003 0.3355 0.0223 -0.1015 0.0018 -0.0136 0.0067 -0.0014 0.0150 -0.0156 34. (1.98249) BD ( 1) C 5- C 14 ( 53.55%) 0.7318* C 5 s( 30.29%)p 2.30( 69.66%)d 0.00( 0.05%) 0.0000 0.5503 0.0103 0.0025 -0.0847 0.0032 0.8288 -0.0182 0.0458 -0.0004 -0.0045 -0.0002 0.0016 -0.0184 -0.0128 ( 46.45%) 0.6815* C 14 s( 38.17%)p 1.62( 61.77%)d 0.00( 0.07%) 0.0000 0.6168 0.0341 -0.0060 0.0176 0.0086 -0.7839 0.0142 -0.0512 0.0047 0.0037 -0.0039 0.0043 -0.0241 -0.0079 35. (1.98110) BD ( 1) C 6- C 7 ( 50.15%) 0.7082* C 6 s( 36.06%)p 1.77( 63.87%)d 0.00( 0.06%) 0.0000 0.6004 -0.0113 0.0002 0.1254 0.0356 -0.7874 -0.0094 -0.0410 0.0057 -0.0029 0.0010 0.0033 -0.0196 -0.0151 ( 49.85%) 0.7060* C 7 s( 35.39%)p 1.82( 64.55%)d 0.00( 0.07%) 0.0000 0.5948 -0.0082 0.0006 -0.0895 0.0294 0.7961 0.0198 0.0494 0.0067 -0.0078 0.0010 0.0023 -0.0187 -0.0158 36. (1.64828) BD ( 2) C 6- C 7 ( 47.79%) 0.6913* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0005 0.0009 0.0001 0.1731 -0.0005 0.0790 -0.0005 -0.9814 0.0047 -0.0041 0.0082 0.0200 0.0002 0.0058 ( 52.21%) 0.7226* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0001 0.0006 0.0002 0.1719 -0.0016 0.0802 -0.0013 -0.9815 0.0134 0.0017 0.0137 -0.0156 -0.0037 0.0023 37. (1.97970) BD ( 1) C 6- H 13 ( 63.68%) 0.7980* C 6 s( 29.56%)p 2.38( 70.37%)d 0.00( 0.07%) 0.0000 0.5435 0.0140 -0.0021 0.6480 -0.0105 0.5092 -0.0135 0.1556 -0.0022 0.0205 0.0067 0.0052 0.0036 -0.0140 ( 36.32%) 0.6027* H 13 s(100.00%) 1.0000 0.0037 38. (1.98207) BD ( 1) C 7- C 8 ( 49.83%) 0.7059* C 7 s( 35.04%)p 1.85( 64.89%)d 0.00( 0.07%) 0.0000 0.5919 -0.0085 0.0003 -0.6118 0.0068 -0.5013 -0.0361 -0.1481 -0.0016 0.0180 0.0074 0.0048 0.0069 -0.0143 ( 50.17%) 0.7083* C 8 s( 35.55%)p 1.81( 64.39%)d 0.00( 0.06%) 0.0000 0.5962 -0.0075 0.0008 0.6385 0.0321 0.4605 -0.0172 0.1509 0.0043 0.0188 0.0067 0.0052 0.0030 -0.0144 39. (1.98281) BD ( 1) C 7- H 12 ( 62.48%) 0.7905* C 7 s( 29.50%)p 2.39( 70.43%)d 0.00( 0.07%) 0.0000 0.5430 0.0135 -0.0007 0.7657 -0.0139 -0.3259 0.0065 0.1074 -0.0017 -0.0156 0.0058 -0.0017 0.0150 -0.0147 ( 37.52%) 0.6125* H 12 s(100.00%) 1.0000 0.0015 40. (1.97605) BD ( 1) C 8- C 9 ( 49.46%) 0.7033* C 8 s( 35.13%)p 1.85( 64.81%)d 0.00( 0.07%) 0.0000 0.5926 -0.0085 0.0005 -0.7407 -0.0267 0.2951 -0.0236 -0.1048 -0.0066 -0.0157 0.0057 -0.0014 0.0121 -0.0153 ( 50.54%) 0.7109* C 9 s( 35.94%)p 1.78( 63.99%)d 0.00( 0.06%) 0.0000 0.5994 -0.0111 0.0006 0.7215 0.0012 -0.3289 -0.0354 0.1001 -0.0021 -0.0110 0.0064 -0.0008 0.0151 -0.0152 41. (1.65425) BD ( 2) C 8- C 9 ( 48.50%) 0.6964* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0002 0.0007 0.0001 0.1719 -0.0014 0.0835 -0.0002 -0.9813 0.0110 0.0019 0.0130 -0.0174 -0.0038 0.0018 ( 51.50%) 0.7176* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0067 0.0020 0.0007 0.1719 -0.0031 0.0905 0.0004 -0.9807 0.0067 0.0023 -0.0198 -0.0058 0.0027 -0.0066 42. (1.98287) BD ( 1) C 8- H 11 ( 62.45%) 0.7902* C 8 s( 29.25%)p 2.42( 70.67%)d 0.00( 0.07%) 0.0000 0.5407 0.0128 -0.0011 0.1079 -0.0011 -0.8319 0.0159 -0.0519 0.0016 -0.0053 0.0005 0.0032 -0.0217 -0.0152 ( 37.55%) 0.6128* H 11 s(100.00%) 1.0000 0.0015 43. (1.97901) BD ( 1) C 9- H 10 ( 63.01%) 0.7938* C 9 s( 29.80%)p 2.35( 70.13%)d 0.00( 0.07%) 0.0000 0.5457 0.0140 -0.0020 -0.6570 0.0162 -0.4947 0.0016 -0.1571 0.0043 0.0190 0.0078 0.0050 0.0066 -0.0142 ( 36.99%) 0.6082* H 10 s(100.00%) 1.0000 0.0016 44. (1.99584) BD ( 1) C 14- O 15 ( 31.83%) 0.5642* C 14 s( 27.76%)p 2.59( 72.02%)d 0.01( 0.22%) 0.0000 0.5267 -0.0120 0.0058 -0.7061 -0.0204 0.4121 0.0435 -0.2224 -0.0055 -0.0307 0.0173 -0.0108 0.0259 -0.0138 ( 68.17%) 0.8257* O 15 s( 33.00%)p 2.03( 66.83%)d 0.01( 0.18%) 0.0000 0.5744 0.0026 0.0026 0.6948 0.0084 -0.3649 0.0038 0.2286 0.0033 -0.0331 0.0133 -0.0098 0.0051 -0.0196 45. (1.99541) BD ( 1) C 14- O 17 ( 34.32%) 0.5859* C 14 s( 33.83%)p 1.95( 66.01%)d 0.00( 0.15%) 0.0000 0.5804 -0.0377 0.0061 0.6360 0.0314 0.4570 0.0475 0.2079 0.0178 0.0321 0.0118 0.0110 0.0114 -0.0105 ( 65.68%) 0.8104* O 17 s( 41.28%)p 1.41( 58.38%)d 0.01( 0.35%) 0.0000 0.6423 -0.0144 0.0013 -0.5764 0.0105 -0.4114 0.0044 -0.2865 0.0044 0.0435 0.0258 0.0192 0.0157 -0.0177 46. (1.98273) BD ( 2) C 14- O 17 ( 31.31%) 0.5596* C 14 s( 0.09%)p99.99( 99.66%)d 2.99( 0.25%) 0.0000 0.0290 -0.0030 0.0012 -0.3040 0.0143 -0.0460 0.0043 0.9492 -0.0288 -0.0091 0.0339 0.0220 -0.0117 0.0264 ( 68.69%) 0.8288* O 17 s( 0.09%)p99.99( 99.61%)d 3.22( 0.29%) 0.0000 0.0302 -0.0012 0.0000 -0.3641 0.0035 -0.0868 0.0012 0.9251 -0.0094 0.0155 -0.0316 -0.0272 0.0125 -0.0285 47. (1.98550) BD ( 1) O 15- H 16 ( 76.56%) 0.8750* O 15 s( 24.86%)p 3.01( 74.91%)d 0.01( 0.23%) 0.0000 0.4985 -0.0088 -0.0047 -0.6072 -0.0259 -0.5491 0.0102 -0.2794 -0.0091 0.0306 0.0105 0.0170 -0.0216 -0.0221 ( 23.44%) 0.4842* H 16 s(100.00%) 0.9999 0.0154 ---------------- non-Lewis ---------------------------------------------------- 48. (0.04994) BD*( 1) C 1- C 2 ( 49.26%) 0.7018* C 1 s( 26.11%)p 2.83( 73.82%)d 0.00( 0.08%) 0.0000 -0.5109 0.0073 0.0025 -0.6877 -0.0088 0.4673 0.0060 -0.2162 -0.0035 0.0209 -0.0102 0.0046 -0.0093 0.0115 ( 50.74%) -0.7123* C 2 s( 40.22%)p 1.49( 59.72%)d 0.00( 0.06%) 0.0000 -0.6337 -0.0238 0.0051 0.6320 -0.0094 -0.4049 0.0133 0.1832 -0.0067 0.0190 -0.0141 0.0029 -0.0011 0.0071 49. (0.00391) BD*( 1) C 1- H 19 ( 36.66%) 0.6054* C 1 s( 25.27%)p 2.95( 74.65%)d 0.00( 0.08%) 0.0000 -0.5027 -0.0005 -0.0006 0.7041 0.0028 0.3033 -0.0095 -0.3983 0.0073 -0.0142 0.0182 0.0110 -0.0096 0.0038 ( 63.34%) -0.7959* H 19 s(100.00%) -1.0000 -0.0002 50. (0.00540) BD*( 1) C 1- H 20 ( 36.92%) 0.6077* C 1 s( 24.16%)p 3.14( 75.76%)d 0.00( 0.08%) 0.0000 -0.4915 -0.0019 -0.0009 -0.1255 0.0147 -0.8290 -0.0005 -0.2331 0.0025 -0.0110 -0.0053 -0.0125 0.0194 0.0112 ( 63.08%) -0.7942* H 20 s(100.00%) -1.0000 -0.0006 51. (0.00529) BD*( 1) C 1- H 21 ( 36.94%) 0.6078* C 1 s( 24.46%)p 3.09( 75.46%)d 0.00( 0.08%) 0.0000 -0.4945 -0.0013 -0.0008 0.1191 0.0121 0.0333 -0.0053 0.8597 -0.0031 0.0017 -0.0018 -0.0037 0.0007 -0.0279 ( 63.06%) -0.7941* H 21 s(100.00%) -1.0000 -0.0007 52. (0.13634) BD*( 1) C 2- O 3 ( 70.80%) 0.8414* C 2 s( 25.34%)p 2.94( 74.39%)d 0.01( 0.26%) 0.0000 0.5034 -0.0019 0.0068 0.7397 0.0137 0.1893 0.0239 -0.3993 -0.0267 0.0231 -0.0369 -0.0080 0.0254 -0.0059 ( 29.20%) -0.5404* O 3 s( 30.20%)p 2.31( 69.69%)d 0.00( 0.11%) 0.0000 0.5495 -0.0061 0.0004 -0.6408 -0.0065 -0.2564 0.0071 0.4695 0.0020 0.0138 -0.0233 -0.0174 0.0060 0.0045 53. (0.01913) BD*( 1) C 2- O 18 ( 66.25%) 0.8140* C 2 s( 34.44%)p 1.90( 65.40%)d 0.00( 0.16%) 0.0000 0.5858 -0.0343 0.0056 0.0540 -0.0077 -0.5822 -0.0482 0.5545 0.0486 -0.0039 0.0075 -0.0306 -0.0228 0.0096 ( 33.75%) -0.5809* O 18 s( 42.50%)p 1.34( 57.12%)d 0.01( 0.38%) 0.0000 0.6518 -0.0144 0.0016 -0.0090 0.0001 0.5651 -0.0077 -0.5016 0.0069 -0.0005 0.0016 -0.0523 -0.0304 0.0123 54. (0.18172) BD*( 2) C 2- O 18 ( 67.95%) 0.8243* C 2 s( 0.02%)p99.99( 99.72%)d14.05( 0.26%) 0.0000 0.0136 0.0005 0.0000 -0.2158 0.0052 -0.6756 0.0204 -0.7024 0.0181 0.0065 -0.0100 0.0035 -0.0261 -0.0419 ( 32.05%) -0.5661* O 18 s( 0.01%)p 1.00( 99.67%)d 0.00( 0.32%) 0.0000 0.0094 0.0000 0.0002 -0.2221 0.0025 -0.6541 0.0051 -0.7207 0.0062 -0.0086 0.0095 -0.0044 0.0272 0.0481 55. (0.04009) BD*( 1) O 3- C 4 ( 30.87%) 0.5556* O 3 s( 32.69%)p 2.06( 67.20%)d 0.00( 0.11%) 0.0000 -0.5718 0.0031 -0.0002 -0.7330 -0.0019 0.3355 -0.0024 -0.1489 0.0072 0.0216 -0.0142 0.0133 -0.0107 0.0107 ( 69.13%) -0.8315* C 4 s( 22.88%)p 3.36( 76.92%)d 0.01( 0.19%) 0.0000 -0.4781 0.0153 -0.0047 0.8012 0.0161 -0.3340 -0.0208 0.1208 0.0218 0.0272 -0.0083 0.0045 -0.0259 0.0205 56. (0.03053) BD*( 1) C 4- C 5 ( 50.46%) 0.7103* C 4 s( 37.90%)p 1.64( 62.04%)d 0.00( 0.06%) 0.0000 0.6157 0.0008 -0.0023 0.5681 -0.0178 0.5291 0.0034 0.1317 0.0013 0.0198 0.0048 0.0042 -0.0012 -0.0109 ( 49.54%) -0.7039* C 5 s( 34.95%)p 1.86( 64.99%)d 0.00( 0.06%) 0.0000 0.5912 -0.0087 -0.0012 -0.6510 -0.0109 -0.4502 0.0089 -0.1522 -0.0009 0.0175 0.0072 0.0047 0.0059 -0.0132 57. (0.41412) BD*( 2) C 4- C 5 ( 51.64%) 0.7186* C 4 s( 0.01%)p99.99( 99.95%)d 3.12( 0.03%) 0.0000 0.0094 0.0048 0.0005 -0.1720 0.0166 -0.0701 0.0001 0.9822 -0.0037 -0.0026 0.0168 0.0060 -0.0018 0.0046 ( 48.36%) -0.6954* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0031 0.0004 0.0002 -0.1752 -0.0014 -0.0742 0.0035 0.9815 0.0092 0.0026 -0.0090 -0.0121 0.0004 -0.0051 58. (0.02399) BD*( 1) C 4- C 9 ( 49.25%) 0.7018* C 4 s( 39.06%)p 1.56( 60.90%)d 0.00( 0.05%) 0.0000 0.6249 0.0044 0.0000 0.0571 -0.0149 -0.7764 -0.0005 -0.0512 -0.0073 -0.0022 -0.0004 0.0031 -0.0184 -0.0110 ( 50.75%) -0.7124* C 9 s( 34.18%)p 1.92( 65.74%)d 0.00( 0.08%) 0.0000 0.5846 -0.0070 0.0017 -0.1293 -0.0270 0.7981 0.0070 0.0550 -0.0053 -0.0045 0.0013 0.0037 -0.0211 -0.0168 59. (0.01777) BD*( 1) C 5- C 6 ( 48.33%) 0.6952* C 5 s( 34.72%)p 1.88( 65.24%)d 0.00( 0.05%) 0.0000 -0.5892 0.0087 0.0009 -0.7332 -0.0139 0.3218 -0.0115 -0.1046 -0.0031 0.0125 -0.0047 0.0011 -0.0093 0.0136 ( 51.67%) -0.7188* C 6 s( 34.31%)p 1.91( 65.62%)d 0.00( 0.07%) 0.0000 -0.5857 0.0073 -0.0024 0.7300 0.0003 -0.3355 -0.0223 0.1015 -0.0018 0.0136 -0.0067 0.0014 -0.0150 0.0156 60. (0.07843) BD*( 1) C 5- C 14 ( 46.45%) 0.6815* C 5 s( 30.29%)p 2.30( 69.66%)d 0.00( 0.05%) 0.0000 -0.5503 -0.0103 -0.0025 0.0847 -0.0032 -0.8288 0.0182 -0.0458 0.0004 0.0045 0.0002 -0.0016 0.0184 0.0128 ( 53.55%) -0.7318* C 14 s( 38.17%)p 1.62( 61.77%)d 0.00( 0.07%) 0.0000 -0.6168 -0.0341 0.0060 -0.0176 -0.0086 0.7839 -0.0142 0.0512 -0.0047 -0.0037 0.0039 -0.0043 0.0241 0.0079 61. (0.01373) BD*( 1) C 6- C 7 ( 49.85%) 0.7060* C 6 s( 36.06%)p 1.77( 63.87%)d 0.00( 0.06%) 0.0000 0.6004 -0.0113 0.0002 0.1254 0.0356 -0.7874 -0.0094 -0.0410 0.0057 -0.0029 0.0010 0.0033 -0.0196 -0.0151 ( 50.15%) -0.7082* C 7 s( 35.39%)p 1.82( 64.55%)d 0.00( 0.07%) 0.0000 0.5948 -0.0082 0.0006 -0.0895 0.0294 0.7961 0.0198 0.0494 0.0067 -0.0078 0.0010 0.0023 -0.0187 -0.0158 62. (0.28924) BD*( 2) C 6- C 7 ( 52.21%) 0.7226* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0005 0.0009 0.0001 0.1731 -0.0005 0.0790 -0.0005 -0.9814 0.0047 -0.0041 0.0082 0.0200 0.0002 0.0058 ( 47.79%) -0.6913* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0001 0.0006 0.0002 0.1719 -0.0016 0.0802 -0.0013 -0.9815 0.0134 0.0017 0.0137 -0.0156 -0.0037 0.0023 63. (0.01506) BD*( 1) C 6- H 13 ( 36.32%) 0.6027* C 6 s( 29.56%)p 2.38( 70.37%)d 0.00( 0.07%) 0.0000 -0.5435 -0.0140 0.0021 -0.6480 0.0105 -0.5092 0.0135 -0.1556 0.0022 -0.0205 -0.0067 -0.0052 -0.0036 0.0140 ( 63.68%) -0.7980* H 13 s(100.00%) -1.0000 -0.0037 64. (0.01468) BD*( 1) C 7- C 8 ( 50.17%) 0.7083* C 7 s( 35.04%)p 1.85( 64.89%)d 0.00( 0.07%) 0.0000 -0.5919 0.0085 -0.0003 0.6118 -0.0068 0.5013 0.0361 0.1481 0.0016 -0.0180 -0.0074 -0.0048 -0.0069 0.0143 ( 49.83%) -0.7059* C 8 s( 35.55%)p 1.81( 64.39%)d 0.00( 0.06%) 0.0000 -0.5962 0.0075 -0.0008 -0.6385 -0.0321 -0.4605 0.0172 -0.1509 -0.0043 -0.0188 -0.0067 -0.0052 -0.0030 0.0144 65. (0.01218) BD*( 1) C 7- H 12 ( 37.52%) 0.6125* C 7 s( 29.50%)p 2.39( 70.43%)d 0.00( 0.07%) 0.0000 -0.5430 -0.0135 0.0007 -0.7657 0.0139 0.3259 -0.0065 -0.1074 0.0017 0.0156 -0.0058 0.0017 -0.0150 0.0147 ( 62.48%) -0.7905* H 12 s(100.00%) -1.0000 -0.0015 66. (0.01358) BD*( 1) C 8- C 9 ( 50.54%) 0.7109* C 8 s( 35.13%)p 1.85( 64.81%)d 0.00( 0.07%) 0.0000 -0.5926 0.0085 -0.0005 0.7407 0.0267 -0.2951 0.0236 0.1048 0.0066 0.0157 -0.0057 0.0014 -0.0121 0.0153 ( 49.46%) -0.7033* C 9 s( 35.94%)p 1.78( 63.99%)d 0.00( 0.06%) 0.0000 -0.5994 0.0111 -0.0006 -0.7215 -0.0012 0.3289 0.0354 -0.1001 0.0021 0.0110 -0.0064 0.0008 -0.0151 0.0152 67. (0.31994) BD*( 2) C 8- C 9 ( 51.50%) 0.7176* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0002 -0.0007 -0.0001 -0.1719 0.0014 -0.0835 0.0002 0.9813 -0.0110 -0.0019 -0.0130 0.0174 0.0038 -0.0018 ( 48.50%) -0.6964* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0067 -0.0020 -0.0007 -0.1719 0.0031 -0.0905 -0.0004 0.9807 -0.0067 -0.0023 0.0198 0.0058 -0.0027 0.0066 68. (0.01181) BD*( 1) C 8- H 11 ( 37.55%) 0.6128* C 8 s( 29.25%)p 2.42( 70.67%)d 0.00( 0.07%) 0.0000 -0.5407 -0.0128 0.0011 -0.1079 0.0011 0.8319 -0.0159 0.0519 -0.0016 0.0053 -0.0005 -0.0032 0.0217 0.0152 ( 62.45%) -0.7902* H 11 s(100.00%) -1.0000 -0.0015 69. (0.01148) BD*( 1) C 9- H 10 ( 36.99%) 0.6082* C 9 s( 29.80%)p 2.35( 70.13%)d 0.00( 0.07%) 0.0000 -0.5457 -0.0140 0.0020 0.6570 -0.0162 0.4947 -0.0016 0.1571 -0.0043 -0.0190 -0.0078 -0.0050 -0.0066 0.0142 ( 63.01%) -0.7938* H 10 s(100.00%) -1.0000 -0.0016 70. (0.09251) BD*( 1) C 14- O 15 ( 68.17%) 0.8257* C 14 s( 27.76%)p 2.59( 72.02%)d 0.01( 0.22%) 0.0000 0.5267 -0.0120 0.0058 -0.7061 -0.0204 0.4121 0.0435 -0.2224 -0.0055 -0.0307 0.0173 -0.0108 0.0259 -0.0138 ( 31.83%) -0.5642* O 15 s( 33.00%)p 2.03( 66.83%)d 0.01( 0.18%) 0.0000 0.5744 0.0026 0.0026 0.6948 0.0084 -0.3649 0.0038 0.2286 0.0033 -0.0331 0.0133 -0.0098 0.0051 -0.0196 71. (0.01699) BD*( 1) C 14- O 17 ( 65.68%) 0.8104* C 14 s( 33.83%)p 1.95( 66.01%)d 0.00( 0.15%) 0.0000 0.5804 -0.0377 0.0061 0.6360 0.0314 0.4570 0.0475 0.2079 0.0178 0.0321 0.0118 0.0110 0.0114 -0.0105 ( 34.32%) -0.5859* O 17 s( 41.28%)p 1.41( 58.38%)d 0.01( 0.35%) 0.0000 0.6423 -0.0144 0.0013 -0.5764 0.0105 -0.4114 0.0044 -0.2865 0.0044 0.0435 0.0258 0.0192 0.0157 -0.0177 72. (0.24880) BD*( 2) C 14- O 17 ( 68.69%) 0.8288* C 14 s( 0.09%)p99.99( 99.66%)d 2.99( 0.25%) 0.0000 0.0290 -0.0030 0.0012 -0.3040 0.0143 -0.0460 0.0043 0.9492 -0.0288 -0.0091 0.0339 0.0220 -0.0117 0.0264 ( 31.31%) -0.5596* O 17 s( 0.09%)p99.99( 99.61%)d 3.22( 0.29%) 0.0000 0.0302 -0.0012 0.0000 -0.3641 0.0035 -0.0868 0.0012 0.9251 -0.0094 0.0155 -0.0316 -0.0272 0.0125 -0.0285 73. (0.03821) BD*( 1) O 15- H 16 ( 23.44%) 0.4842* O 15 s( 24.86%)p 3.01( 74.91%)d 0.01( 0.23%) 0.0000 -0.4985 0.0088 0.0047 0.6072 0.0259 0.5491 -0.0102 0.2794 0.0091 -0.0306 -0.0105 -0.0170 0.0216 0.0221 ( 76.56%) -0.8750* H 16 s(100.00%) -0.9999 -0.0154 74. (0.00191) RY ( 1) C 1 s( 1.30%)p74.67( 97.10%)d 1.23( 1.60%) 0.0000 -0.0032 0.1139 -0.0039 -0.0058 -0.6426 -0.0099 -0.4660 0.0083 0.5838 -0.0450 0.0564 -0.0550 -0.0868 0.0137 75. (0.00058) RY ( 2) C 1 s( 33.69%)p 1.39( 46.74%)d 0.58( 19.57%) 0.0000 -0.0059 0.5803 -0.0095 0.0112 -0.4971 -0.0064 0.3676 -0.0013 -0.2914 -0.0690 -0.1091 0.2221 0.3024 -0.1956 76. (0.00038) RY ( 3) C 1 s( 0.12%)p99.99( 58.75%)d99.99( 41.13%) 0.0000 -0.0004 0.0329 -0.0086 0.0030 0.1059 0.0116 0.5207 0.0111 0.5522 0.1511 0.3250 -0.1272 0.4351 0.2781 77. (0.00015) RY ( 4) C 1 s( 35.76%)p 0.38( 13.56%)d 1.42( 50.67%) 0.0000 0.0058 0.5879 -0.1093 -0.0217 0.3435 0.0000 -0.1241 0.0053 0.0416 -0.4346 0.4890 0.0131 -0.2761 0.0484 78. (0.00006) RY ( 5) C 1 s( 15.16%)p 2.28( 34.55%)d 3.32( 50.29%) 79. (0.00003) RY ( 6) C 1 s( 8.67%)p 1.55( 13.41%)d 8.99( 77.92%) 80. (0.00002) RY ( 7) C 1 s( 12.78%)p 0.18( 2.29%)d 6.64( 84.93%) 81. (0.00001) RY ( 8) C 1 s( 52.24%)p 0.35( 18.05%)d 0.57( 29.71%) 82. (0.00000) RY ( 9) C 1 s( 34.05%)p 0.46( 15.60%)d 1.48( 50.35%) 83. (0.00000) RY (10) C 1 s( 6.24%)p 0.04( 0.25%)d14.99( 93.51%) 84. (0.02021) RY ( 1) C 2 s( 7.58%)p12.09( 91.71%)d 0.09( 0.71%) 0.0000 0.0300 0.2719 0.0321 -0.0296 0.1147 -0.0478 0.6791 0.0589 -0.6604 0.0370 -0.0603 -0.0004 0.0455 -0.0011 85. (0.00792) RY ( 2) C 2 s( 8.31%)p 5.30( 44.04%)d 5.74( 47.65%) 0.0000 0.0109 0.2845 -0.0452 0.0399 -0.6337 0.0020 0.1680 -0.0126 0.0940 -0.4669 0.4769 0.0111 -0.1668 -0.0565 86. (0.00269) RY ( 3) C 2 s( 6.07%)p 4.49( 27.25%)d10.98( 66.67%) 0.0000 -0.0004 0.2286 0.0921 -0.0240 -0.4596 -0.0059 0.1256 -0.0108 0.2117 0.2304 -0.4929 -0.1536 0.0905 0.5822 87. (0.00266) RY ( 4) C 2 s( 2.53%)p 4.42( 11.19%)d34.08( 86.28%) 0.0000 -0.0011 0.1532 0.0431 -0.0008 -0.2212 0.0332 0.1464 0.0345 0.1980 0.5356 -0.1440 -0.0991 -0.3512 -0.6496 88. (0.00174) RY ( 5) C 2 s( 1.63%)p44.04( 71.60%)d16.47( 26.78%) 0.0000 -0.0031 0.1138 0.0575 -0.0051 -0.2636 -0.0155 -0.5598 -0.0238 -0.5765 0.3567 0.2663 -0.2497 0.0091 0.0847 89. (0.00095) RY ( 6) C 2 s( 0.89%)p 9.93( 8.84%)d99.99( 90.27%) 0.0000 -0.0103 -0.0455 0.0820 0.0143 0.2866 0.0269 0.0641 -0.0206 0.0287 -0.0535 0.1070 -0.3904 -0.7883 0.3386 90. (0.00034) RY ( 7) C 2 s( 73.77%)p 0.23( 16.76%)d 0.13( 9.47%) 0.0000 -0.0078 0.7044 0.4913 0.0181 0.2833 -0.0138 -0.2859 0.0106 0.0709 -0.2294 -0.1515 0.0858 -0.0016 -0.1086 91. (0.00025) RY ( 8) C 2 s( 73.48%)p 0.08( 5.95%)d 0.28( 20.57%) 0.0000 -0.0059 -0.3440 0.7851 -0.0145 -0.0575 0.0100 0.2132 -0.0090 0.1019 0.0612 0.2591 -0.2660 0.2510 -0.0323 92. (0.00017) RY ( 9) C 2 s( 18.56%)p 1.24( 22.92%)d 3.15( 58.51%) 0.0000 -0.0002 0.3647 -0.2293 0.0122 0.2930 -0.0115 0.1580 -0.0030 0.3437 0.4087 0.5452 -0.1007 0.2678 0.1973 93. (0.00000) RY (10) C 2 s( 7.16%)p 0.07( 0.49%)d12.89( 92.34%) 94. (0.00247) RY ( 1) O 3 s( 43.64%)p 1.16( 50.50%)d 0.13( 5.86%) 0.0000 0.0104 0.6598 0.0308 -0.0016 0.4134 -0.0098 -0.4766 -0.0017 0.3269 0.0879 0.0549 -0.0802 -0.1622 0.1231 95. (0.00169) RY ( 2) O 3 s( 0.03%)p99.99( 94.33%)d99.99( 5.64%) 0.0000 0.0023 0.0169 -0.0039 0.0026 0.3797 0.0025 0.7273 -0.0065 0.5197 0.1210 0.1214 -0.0225 0.1341 0.0923 96. (0.00071) RY ( 3) O 3 s( 12.87%)p 4.43( 56.97%)d 2.34( 30.16%) 0.0000 -0.0072 0.2889 -0.2125 0.0048 0.4480 -0.0033 0.1834 0.0090 -0.5791 0.1016 -0.3565 0.2576 0.2914 -0.1136 97. (0.00026) RY ( 4) O 3 s( 25.00%)p 0.79( 19.74%)d 2.21( 55.27%) 0.0000 0.0013 0.4644 -0.1851 -0.0187 -0.3005 0.0037 0.2243 0.0080 -0.2373 0.0365 0.6870 -0.0501 0.0180 -0.2766 98. (0.00018) RY ( 5) O 3 s( 6.93%)p 0.66( 4.59%)d12.77( 88.48%) 0.0000 -0.0013 0.2552 -0.0644 -0.0168 -0.1864 -0.0109 0.0663 -0.0096 0.0794 -0.7648 -0.0548 0.1716 0.3118 0.4126 99. (0.00010) RY ( 6) O 3 s( 16.34%)p 2.11( 34.48%)d 3.01( 49.17%) 0.0000 0.0013 0.3894 -0.1085 0.0249 -0.4927 0.0022 0.2893 -0.0005 0.1335 0.1748 -0.5604 0.0066 -0.3832 -0.0150 100. (0.00004) RY ( 7) O 3 s( 5.72%)p 2.68( 15.31%)d13.80( 78.96%) 101. (0.00004) RY ( 8) O 3 s( 49.39%)p 0.06( 3.14%)d 0.96( 47.48%) 102. (0.00002) RY ( 9) O 3 s( 0.43%)p33.97( 14.55%)d99.99( 85.02%) 103. (0.00001) RY (10) O 3 s( 39.70%)p 0.17( 6.69%)d 1.35( 53.61%) 104. (0.00554) RY ( 1) C 4 s( 0.24%)p99.99( 91.61%)d34.62( 8.16%) 0.0000 0.0268 0.0197 0.0353 0.0087 0.9334 0.0050 -0.2100 -0.0161 -0.0220 -0.2455 0.1071 -0.0828 0.0523 -0.0151 105. (0.00398) RY ( 2) C 4 s( 2.80%)p33.88( 94.92%)d 0.81( 2.28%) 0.0000 -0.0098 0.1621 -0.0404 0.0163 0.1791 -0.0030 0.8782 -0.0034 -0.3815 -0.0332 0.0332 -0.0350 -0.1373 0.0221 106. (0.00165) RY ( 3) C 4 s( 26.29%)p 1.89( 49.79%)d 0.91( 23.91%) 0.0000 -0.0007 0.5122 0.0252 -0.0135 -0.0590 0.0087 -0.3723 -0.0089 -0.5962 0.3167 0.2510 -0.1684 -0.1541 0.1541 107. (0.00133) RY ( 4) C 4 s( 32.48%)p 0.60( 19.60%)d 1.48( 47.92%) 0.0000 0.0124 0.5680 0.0456 -0.0260 0.0290 0.0211 -0.0049 -0.0026 0.4404 -0.1566 -0.2711 0.0974 -0.6058 0.0685 108. (0.00102) RY ( 5) C 4 s( 1.11%)p15.77( 17.42%)d73.72( 81.47%) 0.0000 0.0068 0.0756 0.0727 -0.0108 0.0355 -0.0035 0.1433 -0.0174 0.3899 0.2153 0.7598 0.3065 0.0493 0.3077 109. (0.00083) RY ( 6) C 4 s( 0.19%)p78.80( 14.95%)d99.99( 84.86%) 0.0000 0.0061 0.0216 0.0373 -0.0114 0.0516 -0.0047 0.1295 0.0037 0.3604 0.3719 0.0416 -0.8383 0.0294 -0.0702 110. (0.00039) RY ( 7) C 4 s( 10.25%)p 0.61( 6.26%)d 8.14( 83.49%) 0.0000 0.0116 0.3136 -0.0636 -0.0179 0.2132 -0.0069 0.0688 -0.0007 0.1098 0.5640 -0.4293 0.3215 0.4786 0.0095 111. (0.00015) RY ( 8) C 4 s( 28.62%)p 0.17( 4.87%)d 2.32( 66.51%) 0.0000 -0.0101 0.5320 -0.0551 0.0252 -0.1978 -0.0096 0.0378 0.0036 0.0861 -0.5062 0.1695 -0.1352 0.5522 -0.2386 112. (0.00008) RY ( 9) C 4 s( 88.25%)p 0.00( 0.37%)d 0.13( 11.39%) 113. (0.00002) RY (10) C 4 s( 9.92%)p 0.04( 0.40%)d 9.05( 89.69%) 114. (0.00496) RY ( 1) C 5 s( 2.12%)p45.08( 95.76%)d 1.00( 2.12%) 0.0000 -0.0019 0.1456 0.0067 -0.0134 0.8670 -0.0178 -0.4217 -0.0027 0.1661 -0.0298 -0.0245 -0.0008 -0.1398 -0.0126 115. (0.00443) RY ( 2) C 5 s( 2.33%)p39.71( 92.64%)d 2.16( 5.03%) 0.0000 -0.0023 0.1525 -0.0077 -0.0080 0.3787 0.0215 0.8521 -0.0048 0.2374 0.1215 0.0143 0.0040 0.1873 0.0145 116. (0.00089) RY ( 3) C 5 s( 32.86%)p 0.99( 32.59%)d 1.05( 34.55%) 0.0000 0.0042 0.5727 -0.0252 0.0005 -0.2551 -0.0119 -0.0994 -0.0125 0.5007 -0.2099 -0.5040 -0.1591 0.0557 -0.1377 117. (0.00070) RY ( 4) C 5 s( 38.92%)p 0.08( 3.06%)d 1.49( 58.02%) 0.0000 0.0049 0.6198 -0.0709 -0.0046 -0.0675 -0.0101 0.0066 0.0082 -0.1606 -0.3358 0.6267 0.0536 -0.0482 0.2635 118. (0.00055) RY ( 5) C 5 s( 9.86%)p 6.63( 65.30%)d 2.52( 24.85%) 0.0000 0.0021 0.3065 -0.0679 -0.0015 0.1436 -0.0041 0.0946 -0.0010 -0.7895 0.0137 -0.4093 -0.2418 0.0659 -0.1340 119. (0.00026) RY ( 6) C 5 s( 0.30%)p 4.64( 1.38%)d99.99( 98.33%) 0.0000 0.0010 0.0411 -0.0357 -0.0036 0.0278 -0.0012 0.0161 0.0099 -0.1123 -0.2184 -0.2816 0.9161 0.1173 0.0578 120. (0.00018) RY ( 7) C 5 s( 13.13%)p 0.17( 2.23%)d 6.45( 84.64%) 0.0000 0.0024 0.3610 -0.0298 0.0220 -0.1127 -0.0052 -0.0947 0.0047 0.0124 0.8604 0.0258 0.2261 -0.2214 0.0723 121. (0.00008) RY ( 8) C 5 s( 80.96%)p 0.01( 1.10%)d 0.22( 17.93%) 122. (0.00005) RY ( 9) C 5 s( 15.18%)p 0.40( 6.08%)d 5.19( 78.75%) 123. (0.00000) RY (10) C 5 s( 4.38%)p 0.00( 0.02%)d21.84( 95.61%) 124. (0.00514) RY ( 1) C 6 s( 0.05%)p99.99( 95.49%)d84.83( 4.45%) 0.0000 -0.0084 0.0162 0.0139 0.0260 0.5663 0.0162 0.7762 0.0059 0.1754 -0.2001 -0.0309 -0.0390 -0.0436 0.0118 125. (0.00306) RY ( 2) C 6 s( 0.05%)p99.99( 97.81%)d41.42( 2.14%) 0.0000 -0.0115 0.0173 0.0092 -0.0108 0.7729 0.0308 -0.6125 0.0010 0.0672 -0.1327 -0.0090 -0.0187 0.0569 0.0100 126. (0.00070) RY ( 3) C 6 s( 0.11%)p99.99( 27.91%)d99.99( 71.98%) 0.0000 -0.0003 0.0323 0.0069 -0.0029 -0.0906 -0.0016 -0.0441 0.0101 0.5185 -0.0494 -0.5354 0.6318 0.1560 -0.0848 127. (0.00043) RY ( 4) C 6 s( 0.05%)p99.99( 65.12%)d99.99( 34.83%) 0.0000 -0.0005 0.0192 0.0096 0.0003 -0.1292 -0.0002 -0.0850 -0.0073 0.7920 0.0979 0.1161 -0.5674 -0.0332 -0.0471 128. (0.00025) RY ( 5) C 6 s( 84.00%)p 0.01( 0.50%)d 0.18( 15.50%) 0.0000 0.0063 0.8826 0.2471 -0.0050 -0.0348 -0.0218 0.0236 -0.0023 -0.0525 -0.0369 0.0338 -0.0634 0.3755 0.0863 129. (0.00010) RY ( 6) C 6 s( 14.90%)p 0.06( 0.86%)d 5.65( 84.24%) 0.0000 -0.0016 0.3409 0.1811 -0.0220 0.0806 0.0152 -0.0342 -0.0027 0.0157 0.3275 -0.1190 0.1065 -0.8421 -0.0221 130. (0.00004) RY ( 7) C 6 s( 80.14%)p 0.01( 1.01%)d 0.24( 18.84%) 131. (0.00003) RY ( 8) C 6 s( 15.16%)p 0.30( 4.61%)d 5.29( 80.23%) 132. (0.00001) RY ( 9) C 6 s( 0.09%)p72.35( 6.73%)d99.99( 93.18%) 133. (0.00000) RY (10) C 6 s( 5.50%)p 0.03( 0.14%)d17.16( 94.36%) 134. (0.00449) RY ( 1) C 7 s( 0.11%)p99.99( 92.28%)d68.54( 7.61%) 0.0000 -0.0133 0.0276 0.0131 0.0308 0.8684 -0.0121 -0.3914 0.0052 0.1199 0.1922 -0.0270 0.0438 -0.1895 0.0239 135. (0.00231) RY ( 2) C 7 s( 0.19%)p99.99( 98.81%)d 5.34( 1.00%) 0.0000 0.0004 0.0431 -0.0038 0.0143 -0.3864 0.0372 -0.9029 0.0054 -0.1484 -0.0723 -0.0163 -0.0077 -0.0666 -0.0001 136. (0.00056) RY ( 3) C 7 s( 0.00%)p 1.00( 5.02%)d18.91( 94.98%) 0.0000 -0.0001 0.0007 -0.0006 -0.0020 -0.0411 -0.0009 -0.0189 0.0106 0.2192 0.1806 -0.3738 -0.8470 -0.0006 -0.2451 137. (0.00042) RY ( 4) C 7 s( 0.07%)p99.99( 85.72%)d99.99( 14.21%) 0.0000 -0.0002 0.0253 0.0074 -0.0015 -0.1589 0.0001 -0.0799 0.0045 0.9086 -0.0517 -0.1846 0.3185 0.0616 -0.0115 138. (0.00013) RY ( 5) C 7 s( 57.18%)p 0.02( 0.99%)d 0.73( 41.83%) 0.0000 0.0026 0.7231 0.2210 -0.0210 0.0349 -0.0139 0.0898 -0.0041 -0.0038 -0.4888 -0.0986 -0.0690 -0.4058 0.0147 139. (0.00012) RY ( 6) C 7 s( 43.09%)p 0.01( 0.34%)d 1.31( 56.57%) 0.0000 0.0039 0.6547 0.0477 -0.0031 -0.0375 0.0244 -0.0315 0.0019 -0.0193 0.5281 0.1190 0.0336 0.5143 0.0834 140. (0.00005) RY ( 7) C 7 s( 96.65%)p 0.00( 0.11%)d 0.03( 3.24%) 141. (0.00000) RY ( 8) C 7 s( 0.44%)p13.67( 6.05%)d99.99( 93.51%) 142. (0.00000) RY ( 9) C 7 s( 0.79%)p 9.23( 7.28%)d99.99( 91.93%) 143. (0.00000) RY (10) C 7 s( 1.55%)p 2.30( 3.57%)d61.20( 94.88%) 144. (0.00456) RY ( 1) C 8 s( 0.26%)p99.99( 92.05%)d29.04( 7.68%) 0.0000 -0.0137 0.0464 0.0175 0.0050 0.1087 -0.0338 -0.9508 -0.0028 -0.0601 0.0646 0.0325 -0.0148 0.2654 0.0300 145. (0.00234) RY ( 2) C 8 s( 0.05%)p99.99( 99.03%)d19.09( 0.92%) 0.0000 -0.0007 0.0213 -0.0052 -0.0392 0.9688 -0.0041 0.1020 -0.0063 0.1996 -0.0891 0.0003 -0.0161 0.0311 0.0030 146. (0.00069) RY ( 3) C 8 s( 0.09%)p12.67( 1.14%)d99.99( 98.77%) 0.0000 0.0000 0.0292 0.0068 0.0014 -0.0178 0.0019 -0.0004 -0.0103 0.1048 0.0972 -0.9261 -0.0707 0.1448 -0.3074 147. (0.00039) RY ( 4) C 8 s( 1.45%)p60.65( 88.09%)d 7.20( 10.46%) 0.0000 0.0003 0.1180 0.0245 -0.0010 -0.1826 0.0022 -0.0772 0.0061 0.9173 -0.0455 0.0579 0.3060 -0.0029 0.0745 148. (0.00014) RY ( 5) C 8 s( 76.63%)p 0.02( 1.32%)d 0.29( 22.05%) 0.0000 0.0041 0.8541 0.1921 -0.0156 0.0414 0.0141 0.0477 -0.0006 -0.0936 0.4425 0.0198 0.0186 -0.1428 0.0599 149. (0.00011) RY ( 6) C 8 s( 20.99%)p 0.05( 1.09%)d 3.71( 77.92%) 0.0000 0.0027 0.4400 0.1277 0.0245 -0.0859 0.0107 0.0168 0.0057 -0.0505 -0.8375 -0.0362 -0.1949 0.1954 0.0134 150. (0.00004) RY ( 7) C 8 s( 98.00%)p 0.00( 0.03%)d 0.02( 1.97%) 151. (0.00001) RY ( 8) C 8 s( 0.07%)p97.96( 7.13%)d99.99( 92.79%) 152. (0.00001) RY ( 9) C 8 s( 0.60%)p14.08( 8.38%)d99.99( 91.02%) 153. (0.00000) RY (10) C 8 s( 1.93%)p 0.99( 1.91%)d49.91( 96.16%) 154. (0.00384) RY ( 1) C 9 s( 0.32%)p99.99( 92.85%)d21.32( 6.83%) 0.0000 0.0128 0.0523 -0.0175 0.0248 0.7901 0.0217 0.5307 0.0050 0.1465 0.2253 0.0557 0.0274 0.1164 -0.0126 155. (0.00298) RY ( 2) C 9 s( 2.12%)p45.63( 96.94%)d 0.44( 0.93%) 0.0000 -0.0083 0.1453 0.0086 -0.0164 0.5736 0.0285 -0.7868 -0.0025 -0.1420 -0.0538 -0.0491 -0.0030 -0.0628 0.0086 156. (0.00079) RY ( 3) C 9 s( 1.10%)p79.74( 87.91%)d 9.97( 10.99%) 0.0000 0.0040 0.1029 0.0207 0.0018 0.0365 -0.0050 0.2123 -0.0028 -0.9125 -0.0446 -0.0694 -0.3106 0.0812 -0.0075 157. (0.00059) RY ( 4) C 9 s( 2.81%)p 0.74( 2.08%)d33.79( 95.10%) 0.0000 0.0018 0.1639 0.0356 0.0012 -0.0190 -0.0008 0.0644 0.0096 -0.1274 -0.0806 -0.6455 0.6882 0.2210 -0.0732 158. (0.00025) RY ( 5) C 9 s( 87.29%)p 0.03( 2.99%)d 0.11( 9.73%) 0.0000 0.0045 0.9047 0.2333 0.0207 -0.1243 -0.0014 0.0679 0.0045 0.0967 0.1408 0.0759 -0.0426 -0.2556 0.0675 159. (0.00012) RY ( 6) C 9 s( 5.57%)p 0.55( 3.07%)d16.40( 91.36%) 0.0000 0.0056 0.2288 0.0576 -0.0141 -0.0031 0.0187 -0.0218 -0.0004 0.1723 -0.4892 0.1141 -0.2012 0.7674 0.1786 160. (0.00005) RY ( 7) C 9 s( 80.22%)p 0.02( 1.23%)d 0.23( 18.55%) 161. (0.00002) RY ( 8) C 9 s( 8.29%)p 0.68( 5.60%)d10.39( 86.12%) 162. (0.00001) RY ( 9) C 9 s( 10.27%)p 0.68( 6.96%)d 8.06( 82.77%) 163. (0.00001) RY (10) C 9 s( 2.09%)p 0.26( 0.55%)d46.65( 97.36%) 164. (0.00089) RY ( 1) H 10 s(100.00%) -0.0016 1.0000 165. (0.00075) RY ( 1) H 11 s(100.00%) -0.0015 1.0000 166. (0.00072) RY ( 1) H 12 s(100.00%) -0.0015 1.0000 167. (0.00164) RY ( 1) H 13 s(100.00%) -0.0037 1.0000 168. (0.01598) RY ( 1) C 14 s( 15.78%)p 5.33( 84.10%)d 0.01( 0.12%) 0.0000 0.0452 0.3885 0.0699 0.0324 -0.7005 0.0326 -0.5281 0.0169 -0.2628 0.0039 0.0208 -0.0068 0.0096 -0.0244 169. (0.01050) RY ( 2) C 14 s( 2.07%)p33.21( 68.90%)d13.99( 29.03%) 0.0000 0.0353 0.1342 0.0386 -0.0321 0.5119 0.0445 -0.6419 -0.0107 0.1087 0.1706 -0.1787 0.1026 -0.4676 0.0080 170. (0.00354) RY ( 3) C 14 s( 0.29%)p 1.39( 0.41%)d99.99( 99.30%) 0.0000 0.0000 0.0452 -0.0295 -0.0127 0.0379 -0.0016 -0.0051 0.0438 -0.0228 0.0423 -0.7478 -0.0955 0.3241 -0.5638 171. (0.00285) RY ( 4) C 14 s( 3.20%)p 7.49( 24.01%)d22.71( 72.78%) 0.0000 0.0129 0.1412 0.1093 0.0259 0.3558 -0.0082 -0.3358 0.0010 0.0053 -0.5626 0.2543 -0.2029 0.5527 0.0044 172. (0.00167) RY ( 5) C 14 s( 26.27%)p 0.39( 10.27%)d 2.42( 63.46%) 0.0000 -0.0074 0.4920 -0.1435 0.0274 0.0035 0.0348 0.3164 0.0120 0.0220 -0.5611 -0.1558 -0.2294 -0.4915 -0.0354 173. (0.00093) RY ( 6) C 14 s( 0.87%)p26.90( 23.47%)d86.73( 75.66%) 0.0000 -0.0029 0.0931 -0.0069 0.0118 0.1323 0.0062 0.1003 -0.0300 -0.4539 -0.2420 -0.1038 0.8254 0.0613 0.0465 174. (0.00023) RY ( 7) C 14 s( 74.68%)p 0.03( 2.39%)d 0.31( 22.93%) 0.0000 -0.0018 -0.4420 0.7426 0.0104 -0.1115 -0.0188 -0.0272 0.0005 -0.1013 -0.3069 -0.0295 -0.0382 -0.2894 -0.2214 175. (0.00011) RY ( 8) C 14 s( 65.12%)p 0.19( 12.69%)d 0.34( 22.19%) 0.0000 -0.0232 0.5832 0.5573 -0.0106 0.2042 0.0088 0.2827 -0.0051 -0.0712 0.4050 0.1821 -0.0269 0.1024 -0.1163 176. (0.00009) RY ( 9) C 14 s( 5.37%)p13.66( 73.29%)d 3.98( 21.35%) 177. (0.00000) RY (10) C 14 s( 6.49%)p 0.16( 1.02%)d14.24( 92.49%) 178. (0.00095) RY ( 1) O 15 s( 70.73%)p 0.22( 15.22%)d 0.20( 14.05%) 0.0000 0.0041 0.8305 -0.1323 -0.0171 -0.1061 0.0030 0.3705 -0.0061 0.0580 -0.3290 -0.0854 -0.1148 -0.0994 0.0435 179. (0.00078) RY ( 2) O 15 s( 0.82%)p99.99( 89.51%)d11.87( 9.68%) 0.0000 0.0010 0.0887 0.0169 0.0005 0.3112 0.0004 -0.0048 -0.0054 -0.8934 -0.0053 -0.2571 -0.0283 0.0461 -0.1666 180. (0.00074) RY ( 3) O 15 s( 8.09%)p10.23( 82.78%)d 1.13( 9.13%) 0.0000 0.0057 0.2675 0.0968 -0.0012 -0.2894 -0.0015 -0.8605 0.0003 -0.0604 -0.1371 -0.0817 -0.0332 -0.2529 0.0263 181. (0.00009) RY ( 4) O 15 s( 9.26%)p 8.53( 78.95%)d 1.27( 11.79%) 182. (0.00003) RY ( 5) O 15 s( 16.48%)p 0.52( 8.65%)d 4.54( 74.87%) 183. (0.00002) RY ( 6) O 15 s( 2.24%)p 1.43( 3.20%)d42.22( 94.56%) 184. (0.00001) RY ( 7) O 15 s( 15.60%)p 0.31( 4.85%)d 5.10( 79.55%) 185. (0.00001) RY ( 8) O 15 s( 68.34%)p 0.13( 8.70%)d 0.34( 22.96%) 186. (0.00000) RY ( 9) O 15 s( 7.05%)p 0.14( 0.96%)d13.05( 91.99%) 187. (0.00000) RY (10) O 15 s( 1.44%)p 5.41( 7.80%)d62.94( 90.76%) 188. (0.00265) RY ( 1) H 16 s(100.00%) -0.0154 0.9999 189. (0.00144) RY ( 1) O 17 s( 0.39%)p99.99( 99.20%)d 1.07( 0.41%) 0.0000 0.0044 -0.0198 0.0587 0.0015 -0.6020 -0.0095 0.7750 -0.0006 -0.1700 -0.0435 -0.0078 -0.0099 -0.0420 -0.0174 190. (0.00067) RY ( 2) O 17 s( 0.08%)p99.99( 98.57%)d16.83( 1.35%) 0.0000 0.0002 0.0214 0.0186 0.0028 0.3383 0.0020 0.0564 -0.0135 -0.9316 -0.0060 -0.0963 0.0346 0.0163 -0.0526 191. (0.00039) RY ( 3) O 17 s( 78.49%)p 0.22( 16.90%)d 0.06( 4.61%) 0.0000 0.0087 0.8851 0.0378 -0.0242 -0.3116 -0.0089 -0.2459 -0.0083 -0.1033 -0.0208 -0.1344 -0.0180 -0.0308 0.1624 192. (0.00012) RY ( 4) O 17 s( 45.81%)p 0.79( 36.25%)d 0.39( 17.94%) 0.0000 0.0040 0.1863 0.6507 -0.0202 0.4593 -0.0074 0.3299 -0.0060 0.2054 -0.2911 -0.1468 -0.1327 -0.1966 0.1298 193. (0.00005) RY ( 5) O 17 s( 18.78%)p 2.01( 37.77%)d 2.31( 43.45%) 194. (0.00003) RY ( 6) O 17 s( 0.54%)p 0.90( 0.49%)d99.99( 98.97%) 195. (0.00002) RY ( 7) O 17 s( 12.16%)p 0.28( 3.46%)d 6.94( 84.39%) 196. (0.00000) RY ( 8) O 17 s( 32.24%)p 0.16( 5.06%)d 1.94( 62.69%) 197. (0.00000) RY ( 9) O 17 s( 11.26%)p 0.18( 2.00%)d 7.70( 86.74%) 198. (0.00000) RY (10) O 17 s( 0.27%)p 4.48( 1.20%)d99.99( 98.53%) 199. (0.00162) RY ( 1) O 18 s( 6.59%)p14.09( 92.78%)d 0.10( 0.63%) 0.0000 0.0030 0.2308 0.1122 -0.0096 0.9394 0.0091 -0.0191 -0.0039 -0.2117 0.0045 -0.0005 0.0754 0.0244 -0.0052 200. (0.00043) RY ( 2) O 18 s( 0.27%)p99.99( 96.23%)d13.04( 3.50%) 0.0000 -0.0005 0.0424 0.0298 -0.0049 -0.1870 -0.0082 -0.6473 -0.0099 -0.7129 0.1322 0.0900 -0.0153 -0.0243 -0.0927 201. (0.00015) RY ( 3) O 18 s( 8.29%)p 9.34( 77.42%)d 1.72( 14.29%) 0.0000 0.0154 0.2873 0.0127 0.0012 -0.2101 0.0259 0.6654 -0.0228 -0.5349 -0.0220 0.0406 0.3175 0.1882 -0.0669 202. (0.00006) RY ( 4) O 18 s( 63.84%)p 0.00( 0.10%)d 0.56( 36.06%) 203. (0.00004) RY ( 5) O 18 s( 45.87%)p 0.13( 5.96%)d 1.05( 48.16%) 204. (0.00003) RY ( 6) O 18 s( 47.43%)p 0.26( 12.57%)d 0.84( 40.00%) 205. (0.00001) RY ( 7) O 18 s( 1.92%)p 1.19( 2.29%)d49.91( 95.79%) 206. (0.00000) RY ( 8) O 18 s( 1.83%)p 0.76( 1.39%)d52.81( 96.77%) 207. (0.00000) RY ( 9) O 18 s( 23.82%)p 0.44( 10.43%)d 2.76( 65.75%) 208. (0.00000) RY (10) O 18 s( 0.16%)p11.00( 1.80%)d99.99( 98.04%) 209. (0.00074) RY ( 1) H 19 s(100.00%) -0.0002 1.0000 210. (0.00080) RY ( 1) H 20 s(100.00%) -0.0006 1.0000 211. (0.00077) RY ( 1) H 21 s(100.00%) -0.0007 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) O 3 -- -- 128.3 98.3 -- -- -- -- 15. LP ( 2) O 3 -- -- 134.5 253.0 -- -- -- -- 16. LP ( 1) O 15 -- -- 88.9 99.5 -- -- -- -- 17. LP ( 2) O 15 -- -- 21.2 194.5 -- -- -- -- 18. LP ( 1) O 17 -- -- 71.7 37.1 -- -- -- -- 19. LP ( 2) O 17 -- -- 82.4 302.6 -- -- -- -- 20. LP ( 1) O 18 -- -- 48.2 275.5 -- -- -- -- 21. LP ( 2) O 18 -- -- 79.7 172.2 -- -- -- -- 22. BD ( 1) C 1- C 2 75.0 325.7 -- -- -- 104.2 146.8 1.4 26. BD ( 1) C 2- O 3 121.9 20.8 118.9 16.4 4.8 55.8 202.2 2.6 27. BD ( 1) C 2- O 18 47.4 272.8 46.7 275.2 1.9 131.7 91.2 1.5 28. BD ( 2) C 2- O 18 47.4 272.8 132.7 253.2 87.1 137.0 250.9 88.3 29. BD ( 1) O 3- C 4 80.5 336.0 79.7 335.1 1.1 98.3 156.9 1.5 30. BD ( 1) C 4- C 5 79.7 38.8 80.6 42.7 3.9 101.0 215.0 3.8 31. BD ( 2) C 4- C 5 79.7 38.8 9.4 203.8 88.8 11.5 203.5 89.2 32. BD ( 1) C 4- C 9 93.6 277.2 94.0 274.2 3.0 86.1 99.0 1.8 33. BD ( 1) C 5- C 6 82.8 335.7 82.5 336.7 1.0 -- -- -- 34. BD ( 1) C 5- C 14 86.2 92.6 86.8 95.5 2.9 93.7 271.4 1.2 35. BD ( 1) C 6- C 7 93.2 277.9 92.9 279.3 1.5 86.5 96.4 1.5 36. BD ( 2) C 6- C 7 93.2 277.9 169.5 21.2 89.3 169.1 28.7 89.3 38. BD ( 1) C 7- C 8 100.7 217.5 100.6 219.4 1.8 79.2 35.6 1.8 40. BD ( 1) C 8- C 9 97.3 157.0 97.5 158.5 1.5 82.9 335.6 1.4 41. BD ( 2) C 8- C 9 97.3 157.0 11.4 202.5 89.3 168.0 27.2 89.6 44. BD ( 1) C 14- O 15 105.9 152.2 105.4 150.3 1.9 -- -- -- 45. BD ( 1) C 14- O 17 71.6 34.9 75.0 35.6 3.5 111.5 215.1 3.1 46. BD ( 2) C 14- O 17 71.6 34.9 15.3 184.8 85.0 23.1 194.5 86.7 47. BD ( 1) O 15- H 16 107.4 226.3 108.8 222.3 4.0 -- -- -- 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) O 3 48. BD*( 1) C 1- C 2 0.80 0.89 0.024 14. LP ( 1) O 3 53. BD*( 1) C 2- O 18 6.60 1.13 0.077 14. LP ( 1) O 3 57. BD*( 2) C 4- C 5 4.48 0.54 0.044 14. LP ( 1) O 3 58. BD*( 1) C 4- C 9 2.71 1.09 0.048 14. LP ( 1) O 3 73. BD*( 1) O 15- H 16 10.49 0.95 0.089 14. LP ( 1) O 3 84. RY ( 1) C 2 0.79 1.25 0.028 14. LP ( 1) O 3 86. RY ( 3) C 2 0.76 2.50 0.039 14. LP ( 1) O 3 104. RY ( 1) C 4 1.49 1.74 0.046 15. LP ( 2) O 3 54. BD*( 2) C 2- O 18 37.46 0.35 0.103 15. LP ( 2) O 3 56. BD*( 1) C 4- C 5 3.73 0.91 0.052 15. LP ( 2) O 3 57. BD*( 2) C 4- C 5 9.07 0.37 0.052 15. LP ( 2) O 3 58. BD*( 1) C 4- C 9 3.49 0.92 0.051 15. LP ( 2) O 3 73. BD*( 1) O 15- H 16 3.30 0.79 0.046 15. LP ( 2) O 3 87. RY ( 4) C 2 0.99 2.38 0.043 15. LP ( 2) O 3 106. RY ( 3) C 4 0.57 1.58 0.027 15. LP ( 2) O 3 107. RY ( 4) C 4 0.56 2.01 0.030 16. LP ( 1) O 15 60. BD*( 1) C 5- C 14 6.43 0.90 0.068 16. LP ( 1) O 15 71. BD*( 1) C 14- O 17 2.09 1.13 0.043 16. LP ( 1) O 15 169. RY ( 2) C 14 2.08 1.77 0.054 16. LP ( 1) O 15 172. RY ( 5) C 14 0.50 2.50 0.032 17. LP ( 2) O 15 72. BD*( 2) C 14- O 17 48.73 0.34 0.115 17. LP ( 2) O 15 170. RY ( 3) C 14 1.85 2.44 0.060 17. LP ( 2) O 15 176. RY ( 9) C 14 0.63 1.37 0.026 18. LP ( 1) O 17 60. BD*( 1) C 5- C 14 2.12 0.93 0.040 18. LP ( 1) O 17 70. BD*( 1) C 14- O 15 0.62 0.91 0.021 18. LP ( 1) O 17 168. RY ( 1) C 14 11.47 1.39 0.113 18. LP ( 1) O 17 175. RY ( 8) C 14 0.50 3.62 0.038 18. LP ( 1) O 17 192. RY ( 4) O 17 0.60 2.49 0.034 19. LP ( 2) O 17 60. BD*( 1) C 5- C 14 20.76 0.64 0.103 19. LP ( 2) O 17 63. BD*( 1) C 6- H 13 0.64 0.73 0.019 19. LP ( 2) O 17 70. BD*( 1) C 14- O 15 33.71 0.62 0.129 19. LP ( 2) O 17 169. RY ( 2) C 14 2.59 1.50 0.056 19. LP ( 2) O 17 171. RY ( 4) C 14 2.09 2.35 0.063 19. LP ( 2) O 17 195. RY ( 7) O 17 0.52 2.54 0.032 20. LP ( 1) O 18 48. BD*( 1) C 1- C 2 2.27 0.93 0.041 20. LP ( 1) O 18 52. BD*( 1) C 2- O 3 0.81 0.86 0.024 20. LP ( 1) O 18 84. RY ( 1) C 2 12.38 1.29 0.113 20. LP ( 1) O 18 90. RY ( 7) C 2 0.62 3.37 0.041 20. LP ( 1) O 18 202. RY ( 4) O 18 0.58 3.32 0.039 21. LP ( 2) O 18 48. BD*( 1) C 1- C 2 19.04 0.64 0.099 21. LP ( 2) O 18 52. BD*( 1) C 2- O 3 42.58 0.57 0.139 21. LP ( 2) O 18 85. RY ( 2) C 2 2.50 1.88 0.061 21. LP ( 2) O 18 86. RY ( 3) C 2 1.61 2.26 0.054 21. LP ( 2) O 18 203. RY ( 5) O 18 0.52 2.16 0.030 22. BD ( 1) C 1- C 2 55. BD*( 1) O 3- C 4 2.94 0.90 0.046 22. BD ( 1) C 1- C 2 94. RY ( 1) O 3 1.09 2.00 0.042 22. BD ( 1) C 1- C 2 199. RY ( 1) O 18 1.17 1.89 0.042 23. BD ( 1) C 1- H 19 52. BD*( 1) C 2- O 3 4.93 0.79 0.056 23. BD ( 1) C 1- H 19 53. BD*( 1) C 2- O 18 0.54 1.11 0.022 24. BD ( 1) C 1- H 20 53. BD*( 1) C 2- O 18 1.65 1.11 0.038 24. BD ( 1) C 1- H 20 54. BD*( 2) C 2- O 18 6.36 0.50 0.050 24. BD ( 1) C 1- H 20 88. RY ( 5) C 2 0.58 1.50 0.026 25. BD ( 1) C 1- H 21 53. BD*( 1) C 2- O 18 2.51 1.11 0.047 25. BD ( 1) C 1- H 21 54. BD*( 2) C 2- O 18 4.62 0.50 0.043 26. BD ( 1) C 2- O 3 49. BD*( 1) C 1- H 19 0.86 1.25 0.029 26. BD ( 1) C 2- O 3 56. BD*( 1) C 4- C 5 1.10 1.36 0.034 26. BD ( 1) C 2- O 3 57. BD*( 2) C 4- C 5 1.39 0.82 0.030 26. BD ( 1) C 2- O 3 74. RY ( 1) C 1 0.53 1.50 0.025 26. BD ( 1) C 2- O 3 105. RY ( 2) C 4 1.47 1.77 0.046 27. BD ( 1) C 2- O 18 48. BD*( 1) C 1- C 2 0.66 1.32 0.026 28. BD ( 2) C 2- O 18 50. BD*( 1) C 1- H 20 1.40 0.83 0.030 28. BD ( 2) C 2- O 18 51. BD*( 1) C 1- H 21 1.17 0.83 0.028 28. BD ( 2) C 2- O 18 54. BD*( 2) C 2- O 18 0.56 0.40 0.013 29. BD ( 1) O 3- C 4 48. BD*( 1) C 1- C 2 1.25 1.17 0.034 29. BD ( 1) O 3- C 4 59. BD*( 1) C 5- C 6 1.28 1.36 0.037 29. BD ( 1) O 3- C 4 66. BD*( 1) C 8- C 9 1.05 1.38 0.034 29. BD ( 1) O 3- C 4 84. RY ( 1) C 2 1.38 1.53 0.041 30. BD ( 1) C 4- C 5 52. BD*( 1) C 2- O 3 1.34 0.92 0.031 30. BD ( 1) C 4- C 5 58. BD*( 1) C 4- C 9 2.40 1.19 0.048 30. BD ( 1) C 4- C 5 59. BD*( 1) C 5- C 6 2.38 1.19 0.047 30. BD ( 1) C 4- C 5 60. BD*( 1) C 5- C 14 1.27 1.03 0.032 30. BD ( 1) C 4- C 5 63. BD*( 1) C 6- H 13 1.50 1.12 0.036 30. BD ( 1) C 4- C 5 69. BD*( 1) C 9- H 10 1.44 1.10 0.035 30. BD ( 1) C 4- C 5 71. BD*( 1) C 14- O 17 0.96 1.25 0.031 30. BD ( 1) C 4- C 5 124. RY ( 1) C 6 1.00 1.88 0.039 30. BD ( 1) C 4- C 5 154. RY ( 1) C 9 0.81 1.88 0.035 30. BD ( 1) C 4- C 5 155. RY ( 2) C 9 0.58 1.39 0.025 31. BD ( 2) C 4- C 5 52. BD*( 1) C 2- O 3 1.51 0.56 0.026 31. BD ( 2) C 4- C 5 57. BD*( 2) C 4- C 5 0.75 0.29 0.013 31. BD ( 2) C 4- C 5 62. BD*( 2) C 6- C 7 19.46 0.30 0.069 31. BD ( 2) C 4- C 5 67. BD*( 2) C 8- C 9 18.00 0.30 0.065 31. BD ( 2) C 4- C 5 72. BD*( 2) C 14- O 17 17.25 0.30 0.064 31. BD ( 2) C 4- C 5 126. RY ( 3) C 6 1.18 1.84 0.041 31. BD ( 2) C 4- C 5 156. RY ( 3) C 9 1.87 1.02 0.039 31. BD ( 2) C 4- C 5 173. RY ( 6) C 14 0.73 1.90 0.033 32. BD ( 1) C 4- C 9 56. BD*( 1) C 4- C 5 2.89 1.17 0.052 32. BD ( 1) C 4- C 9 60. BD*( 1) C 5- C 14 2.61 1.02 0.046 32. BD ( 1) C 4- C 9 66. BD*( 1) C 8- C 9 1.61 1.20 0.039 32. BD ( 1) C 4- C 9 68. BD*( 1) C 8- H 11 1.71 1.09 0.039 32. BD ( 1) C 4- C 9 69. BD*( 1) C 9- H 10 1.17 1.09 0.032 32. BD ( 1) C 4- C 9 114. RY ( 1) C 5 1.68 1.79 0.049 32. BD ( 1) C 4- C 9 144. RY ( 1) C 8 1.03 1.90 0.039 32. BD ( 1) C 4- C 9 145. RY ( 2) C 8 0.91 1.33 0.031 33. BD ( 1) C 5- C 6 55. BD*( 1) O 3- C 4 4.24 0.89 0.055 33. BD ( 1) C 5- C 6 56. BD*( 1) C 4- C 5 2.65 1.14 0.049 33. BD ( 1) C 5- C 6 60. BD*( 1) C 5- C 14 1.34 0.99 0.033 33. BD ( 1) C 5- C 6 61. BD*( 1) C 6- C 7 1.54 1.18 0.038 33. BD ( 1) C 5- C 6 63. BD*( 1) C 6- H 13 1.01 1.08 0.030 33. BD ( 1) C 5- C 6 65. BD*( 1) C 7- H 12 1.81 1.07 0.039 33. BD ( 1) C 5- C 6 70. BD*( 1) C 14- O 15 2.01 0.97 0.039 33. BD ( 1) C 5- C 6 105. RY ( 2) C 4 0.69 1.56 0.029 33. BD ( 1) C 5- C 6 134. RY ( 1) C 7 0.94 1.86 0.037 33. BD ( 1) C 5- C 6 135. RY ( 2) C 7 0.96 1.30 0.032 33. BD ( 1) C 5- C 6 168. RY ( 1) C 14 0.94 1.45 0.033 34. BD ( 1) C 5- C 14 55. BD*( 1) O 3- C 4 0.70 0.88 0.022 34. BD ( 1) C 5- C 14 56. BD*( 1) C 4- C 5 1.10 1.14 0.032 34. BD ( 1) C 5- C 14 58. BD*( 1) C 4- C 9 2.09 1.15 0.044 34. BD ( 1) C 5- C 14 59. BD*( 1) C 5- C 6 1.07 1.15 0.031 34. BD ( 1) C 5- C 14 61. BD*( 1) C 6- C 7 2.20 1.17 0.045 34. BD ( 1) C 5- C 14 104. RY ( 1) C 4 1.20 1.80 0.042 34. BD ( 1) C 5- C 14 124. RY ( 1) C 6 1.50 1.84 0.047 34. BD ( 1) C 5- C 14 180. RY ( 3) O 15 0.58 1.84 0.029 34. BD ( 1) C 5- C 14 189. RY ( 1) O 17 1.03 1.81 0.039 35. BD ( 1) C 6- C 7 59. BD*( 1) C 5- C 6 1.62 1.16 0.039 35. BD ( 1) C 6- C 7 60. BD*( 1) C 5- C 14 2.18 1.00 0.042 35. BD ( 1) C 6- C 7 63. BD*( 1) C 6- H 13 1.21 1.09 0.032 35. BD ( 1) C 6- C 7 64. BD*( 1) C 7- C 8 1.55 1.17 0.038 35. BD ( 1) C 6- C 7 65. BD*( 1) C 7- H 12 1.07 1.07 0.030 35. BD ( 1) C 6- C 7 68. BD*( 1) C 8- H 11 1.93 1.07 0.041 35. BD ( 1) C 6- C 7 115. RY ( 2) C 5 2.34 2.04 0.062 35. BD ( 1) C 6- C 7 144. RY ( 1) C 8 0.89 1.87 0.036 35. BD ( 1) C 6- C 7 145. RY ( 2) C 8 0.88 1.30 0.030 36. BD ( 2) C 6- C 7 57. BD*( 2) C 4- C 5 20.02 0.27 0.065 36. BD ( 2) C 6- C 7 67. BD*( 2) C 8- C 9 22.46 0.28 0.070 36. BD ( 2) C 6- C 7 118. RY ( 5) C 5 0.87 1.32 0.030 36. BD ( 2) C 6- C 7 147. RY ( 4) C 8 1.76 0.97 0.037 37. BD ( 1) C 6- H 13 56. BD*( 1) C 4- C 5 3.78 1.03 0.056 37. BD ( 1) C 6- H 13 59. BD*( 1) C 5- C 6 0.55 1.05 0.021 37. BD ( 1) C 6- H 13 60. BD*( 1) C 5- C 14 0.51 0.89 0.019 37. BD ( 1) C 6- H 13 61. BD*( 1) C 6- C 7 0.56 1.07 0.022 37. BD ( 1) C 6- H 13 64. BD*( 1) C 7- C 8 3.18 1.05 0.052 37. BD ( 1) C 6- H 13 115. RY ( 2) C 5 1.04 1.93 0.040 37. BD ( 1) C 6- H 13 134. RY ( 1) C 7 0.90 1.75 0.035 38. BD ( 1) C 7- C 8 61. BD*( 1) C 6- C 7 1.53 1.18 0.038 38. BD ( 1) C 7- C 8 63. BD*( 1) C 6- H 13 1.92 1.09 0.041 38. BD ( 1) C 7- C 8 65. BD*( 1) C 7- H 12 1.03 1.07 0.030 38. BD ( 1) C 7- C 8 66. BD*( 1) C 8- C 9 1.47 1.17 0.037 38. BD ( 1) C 7- C 8 68. BD*( 1) C 8- H 11 1.04 1.07 0.030 38. BD ( 1) C 7- C 8 69. BD*( 1) C 9- H 10 1.95 1.07 0.041 38. BD ( 1) C 7- C 8 124. RY ( 1) C 6 0.57 1.85 0.029 38. BD ( 1) C 7- C 8 125. RY ( 2) C 6 1.49 1.39 0.041 38. BD ( 1) C 7- C 8 154. RY ( 1) C 9 0.94 1.85 0.037 38. BD ( 1) C 7- C 8 155. RY ( 2) C 9 0.93 1.36 0.032 39. BD ( 1) C 7- H 12 59. BD*( 1) C 5- C 6 3.36 1.05 0.053 39. BD ( 1) C 7- H 12 61. BD*( 1) C 6- C 7 0.56 1.08 0.022 39. BD ( 1) C 7- H 12 66. BD*( 1) C 8- C 9 3.11 1.07 0.051 39. BD ( 1) C 7- H 12 124. RY ( 1) C 6 0.74 1.75 0.032 39. BD ( 1) C 7- H 12 144. RY ( 1) C 8 0.91 1.76 0.036 40. BD ( 1) C 8- C 9 55. BD*( 1) O 3- C 4 4.17 0.89 0.054 40. BD ( 1) C 8- C 9 58. BD*( 1) C 4- C 9 1.75 1.16 0.040 40. BD ( 1) C 8- C 9 64. BD*( 1) C 7- C 8 1.52 1.17 0.038 40. BD ( 1) C 8- C 9 65. BD*( 1) C 7- H 12 1.85 1.07 0.040 40. BD ( 1) C 8- C 9 68. BD*( 1) C 8- H 11 0.93 1.07 0.028 40. BD ( 1) C 8- C 9 69. BD*( 1) C 9- H 10 1.27 1.07 0.033 40. BD ( 1) C 8- C 9 104. RY ( 1) C 4 1.22 1.82 0.042 40. BD ( 1) C 8- C 9 105. RY ( 2) C 4 0.51 1.56 0.025 40. BD ( 1) C 8- C 9 106. RY ( 3) C 4 0.55 1.82 0.028 40. BD ( 1) C 8- C 9 134. RY ( 1) C 7 0.96 1.87 0.038 40. BD ( 1) C 8- C 9 135. RY ( 2) C 7 0.81 1.31 0.029 41. BD ( 2) C 8- C 9 57. BD*( 2) C 4- C 5 24.15 0.27 0.072 41. BD ( 2) C 8- C 9 62. BD*( 2) C 6- C 7 17.78 0.29 0.064 41. BD ( 2) C 8- C 9 109. RY ( 6) C 4 1.08 2.03 0.042 41. BD ( 2) C 8- C 9 136. RY ( 3) C 7 0.68 2.13 0.034 41. BD ( 2) C 8- C 9 137. RY ( 4) C 7 0.85 1.02 0.026 41. BD ( 2) C 8- C 9 156. RY ( 3) C 9 0.54 1.01 0.021 42. BD ( 1) C 8- H 11 58. BD*( 1) C 4- C 9 3.32 1.06 0.053 42. BD ( 1) C 8- H 11 61. BD*( 1) C 6- C 7 3.02 1.08 0.051 42. BD ( 1) C 8- H 11 134. RY ( 1) C 7 0.93 1.77 0.036 42. BD ( 1) C 8- H 11 154. RY ( 1) C 9 0.88 1.75 0.035 43. BD ( 1) C 9- H 10 55. BD*( 1) O 3- C 4 1.41 0.79 0.030 43. BD ( 1) C 9- H 10 56. BD*( 1) C 4- C 5 3.91 1.05 0.057 43. BD ( 1) C 9- H 10 58. BD*( 1) C 4- C 9 0.55 1.06 0.022 43. BD ( 1) C 9- H 10 64. BD*( 1) C 7- C 8 2.96 1.07 0.050 43. BD ( 1) C 9- H 10 66. BD*( 1) C 8- C 9 0.62 1.07 0.023 43. BD ( 1) C 9- H 10 104. RY ( 1) C 4 0.93 1.72 0.036 43. BD ( 1) C 9- H 10 144. RY ( 1) C 8 0.96 1.77 0.037 44. BD ( 1) C 14- O 15 59. BD*( 1) C 5- C 6 0.99 1.37 0.033 44. BD ( 1) C 14- O 15 114. RY ( 1) C 5 0.58 1.97 0.030 45. BD ( 1) C 14- O 17 56. BD*( 1) C 4- C 5 0.99 1.45 0.034 45. BD ( 1) C 14- O 17 60. BD*( 1) C 5- C 14 0.63 1.30 0.025 45. BD ( 1) C 14- O 17 73. BD*( 1) O 15- H 16 1.07 1.33 0.034 45. BD ( 1) C 14- O 17 114. RY ( 1) C 5 0.70 2.06 0.034 46. BD ( 2) C 14- O 17 57. BD*( 2) C 4- C 5 5.69 0.38 0.041 46. BD ( 2) C 14- O 17 72. BD*( 2) C 14- O 17 0.96 0.39 0.017 46. BD ( 2) C 14- O 17 179. RY ( 2) O 15 0.62 1.38 0.026 47. BD ( 1) O 15- H 16 71. BD*( 1) C 14- O 17 5.52 1.34 0.077 47. BD ( 1) O 15- H 16 169. RY ( 2) C 14 0.80 1.97 0.036 47. BD ( 1) O 15- H 16 172. RY ( 5) C 14 0.80 2.70 0.042 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C9H8O4) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.22368 2. CR ( 1) C 2 2.00000 -10.35389 3. CR ( 1) O 3 2.00000 -19.23522 4. CR ( 1) C 4 2.00000 -10.28115 5. CR ( 1) C 5 2.00000 -10.22341 6. CR ( 1) C 6 2.00000 -10.21003 7. CR ( 1) C 7 2.00000 -10.20847 8. CR ( 1) C 8 2.00000 -10.21625 9. CR ( 1) C 9 2.00000 -10.21449 10. CR ( 1) C 14 2.00000 -10.32038 11. CR ( 1) O 15 2.00000 -19.18448 12. CR ( 1) O 17 2.00000 -19.12807 13. CR ( 1) O 18 2.00000 -19.17262 14. LP ( 1) O 3 1.93236 -0.53237 73(r),53(v),57(v),58(v) 104(v),48(v),84(v),86(v) 15. LP ( 2) O 3 1.81503 -0.36667 54(v),57(v),56(v),58(v) 73(r),87(v),106(v),107(v) 16. LP ( 1) O 15 1.97391 -0.50564 60(v),71(v),169(v),172(v) 17. LP ( 2) O 15 1.81049 -0.32092 72(v),170(v),176(v) 18. LP ( 1) O 17 1.97894 -0.53939 168(v),60(v),70(v),192(g) 175(v) 19. LP ( 2) O 17 1.84021 -0.24521 70(v),60(v),169(v),171(v) 63(r),195(g) 20. LP ( 1) O 18 1.97591 -0.57256 84(v),48(v),52(v),90(v) 202(g) 21. LP ( 2) O 18 1.82756 -0.28572 52(v),48(v),85(v),86(v) 203(g) 22. BD ( 1) C 1- C 2 1.98576 -0.61321 55(v),199(v),94(v) 23. BD ( 1) C 1- H 19 1.98491 -0.50776 52(v),53(v) 24. BD ( 1) C 1- H 20 1.97215 -0.51106 54(v),53(v),88(v) 25. BD ( 1) C 1- H 21 1.97549 -0.51128 54(v),53(v) 26. BD ( 1) C 2- O 3 1.98716 -0.81364 105(v),57(v),56(v),49(v) 74(v) 27. BD ( 1) C 2- O 18 1.99724 -0.96285 48(g) 28. BD ( 2) C 2- O 18 1.99125 -0.41433 50(v),51(v),54(g) 29. BD ( 1) O 3- C 4 1.99028 -0.80895 84(v),59(v),48(v),66(v) 30. BD ( 1) C 4- C 5 1.97586 -0.63150 58(g),59(g),63(v),69(v) 52(v),60(g),124(v),71(v) 154(v),155(v) 31. BD ( 2) C 4- C 5 1.66414 -0.27877 62(v),67(v),72(v),156(v) 52(v),126(v),57(g),173(v) 32. BD ( 1) C 4- C 9 1.97940 -0.62878 56(g),60(v),68(v),114(v) 66(g),69(g),144(v),145(v) 33. BD ( 1) C 5- C 6 1.96893 -0.59914 55(v),56(g),70(v),65(v) 61(g),60(g),63(g),135(v) 134(v),168(v),105(v) 34. BD ( 1) C 5- C 14 1.98249 -0.59391 61(v),58(v),124(v),104(v) 56(g),59(g),189(v),55(v) 180(v) 35. BD ( 1) C 6- C 7 1.98110 -0.60247 115(v),60(v),68(v),59(g) 64(g),63(g),65(g),144(v) 145(v) 36. BD ( 2) C 6- C 7 1.64828 -0.25930 67(v),57(v),147(v),118(v) 37. BD ( 1) C 6- H 13 1.97970 -0.49007 56(v),64(v),115(v),134(v) 61(g),59(g),60(v) 38. BD ( 1) C 7- C 8 1.98207 -0.60189 69(v),63(v),61(g),125(v) 66(g),68(g),65(g),154(v) 155(v),124(v) 39. BD ( 1) C 7- H 12 1.98281 -0.49863 59(v),66(v),144(v),124(v) 61(g) 40. BD ( 1) C 8- C 9 1.97605 -0.60631 55(v),65(v),58(g),64(g) 69(g),104(v),134(v),68(g) 135(v),106(v),105(v) 41. BD ( 2) C 8- C 9 1.65425 -0.26453 57(v),62(v),109(v),137(v) 136(v),156(g) 42. BD ( 1) C 8- H 11 1.98287 -0.50356 58(v),61(v),134(v),154(v) 43. BD ( 1) C 9- H 10 1.97901 -0.50577 56(v),64(v),55(v),144(v) 104(v),66(g),58(g) 44. BD ( 1) C 14- O 15 1.99584 -0.81812 59(v),114(v) 45. BD ( 1) C 14- O 17 1.99541 -0.90700 73(v),56(v),114(v),60(g) 46. BD ( 2) C 14- O 17 1.98273 -0.37192 57(v),72(g),179(v) 47. BD ( 1) O 15- H 16 1.98550 -0.71319 71(v),172(v),169(v) ------ non-Lewis ---------------------------------- 48. BD*( 1) C 1- C 2 0.04994 0.35765 49. BD*( 1) C 1- H 19 0.00391 0.43576 50. BD*( 1) C 1- H 20 0.00540 0.41437 51. BD*( 1) C 1- H 21 0.00529 0.41771 52. BD*( 1) C 2- O 3 0.13634 0.28517 53. BD*( 1) C 2- O 18 0.01913 0.59848 54. BD*( 2) C 2- O 18 0.18172 -0.01391 55. BD*( 1) O 3- C 4 0.04009 0.28597 56. BD*( 1) C 4- C 5 0.03053 0.54442 57. BD*( 2) C 4- C 5 0.41412 0.00671 58. BD*( 1) C 4- C 9 0.02399 0.55366 59. BD*( 1) C 5- C 6 0.01777 0.55505 60. BD*( 1) C 5- C 14 0.07843 0.39552 61. BD*( 1) C 6- C 7 0.01373 0.58013 62. BD*( 2) C 6- C 7 0.28924 0.02579 63. BD*( 1) C 6- H 13 0.01506 0.48455 64. BD*( 1) C 7- C 8 0.01468 0.56411 65. BD*( 1) C 7- H 12 0.01218 0.46857 66. BD*( 1) C 8- C 9 0.01358 0.56705 67. BD*( 2) C 8- C 9 0.31994 0.01841 68. BD*( 1) C 8- H 11 0.01181 0.46442 69. BD*( 1) C 9- H 10 0.01148 0.46420 70. BD*( 1) C 14- O 15 0.09251 0.37035 71. BD*( 1) C 14- O 17 0.01699 0.62223 72. BD*( 2) C 14- O 17 0.24880 0.01820 73. BD*( 1) O 15- H 16 0.03821 0.42059 74. RY ( 1) C 1 0.00191 0.68624 75. RY ( 2) C 1 0.00058 1.10997 76. RY ( 3) C 1 0.00038 1.19847 77. RY ( 4) C 1 0.00015 1.71441 78. RY ( 5) C 1 0.00006 1.75550 79. RY ( 6) C 1 0.00003 1.96190 80. RY ( 7) C 1 0.00002 2.08477 81. RY ( 8) C 1 0.00001 2.73308 82. RY ( 9) C 1 0.00000 1.93916 83. RY (10) C 1 0.00000 2.13197 84. RY ( 1) C 2 0.02021 0.71741 85. RY ( 2) C 2 0.00792 1.59914 86. RY ( 3) C 2 0.00269 1.97137 87. RY ( 4) C 2 0.00266 2.01676 88. RY ( 5) C 2 0.00174 0.99324 89. RY ( 6) C 2 0.00095 2.21324 90. RY ( 7) C 2 0.00034 2.79388 91. RY ( 8) C 2 0.00025 2.06490 92. RY ( 9) C 2 0.00017 1.43270 93. RY (10) C 2 0.00000 2.23171 94. RY ( 1) O 3 0.00247 1.39144 95. RY ( 2) O 3 0.00169 1.19851 96. RY ( 3) O 3 0.00071 1.78078 97. RY ( 4) O 3 0.00026 2.00758 98. RY ( 5) O 3 0.00018 2.13745 99. RY ( 6) O 3 0.00010 1.78644 100. RY ( 7) O 3 0.00004 2.22322 101. RY ( 8) O 3 0.00004 2.80153 102. RY ( 9) O 3 0.00002 1.99724 103. RY (10) O 3 0.00001 3.11827 104. RY ( 1) C 4 0.00554 1.21007 105. RY ( 2) C 4 0.00398 0.95739 106. RY ( 3) C 4 0.00165 1.21133 107. RY ( 4) C 4 0.00133 1.64190 108. RY ( 5) C 4 0.00102 1.78414 109. RY ( 6) C 4 0.00083 1.76863 110. RY ( 7) C 4 0.00039 2.03823 111. RY ( 8) C 4 0.00015 2.02984 112. RY ( 9) C 4 0.00008 4.02473 113. RY (10) C 4 0.00002 2.42879 114. RY ( 1) C 5 0.00496 1.15662 115. RY ( 2) C 5 0.00443 1.43555 116. RY ( 3) C 5 0.00089 1.29472 117. RY ( 4) C 5 0.00070 1.59676 118. RY ( 5) C 5 0.00055 1.05609 119. RY ( 6) C 5 0.00026 1.86020 120. RY ( 7) C 5 0.00018 2.25092 121. RY ( 8) C 5 0.00008 3.86686 122. RY ( 9) C 5 0.00005 2.56979 123. RY (10) C 5 0.00000 2.37304 124. RY ( 1) C 6 0.00514 1.24814 125. RY ( 2) C 6 0.00306 0.79231 126. RY ( 3) C 6 0.00070 1.55757 127. RY ( 4) C 6 0.00043 1.04041 128. RY ( 5) C 6 0.00025 1.21805 129. RY ( 6) C 6 0.00010 2.20979 130. RY ( 7) C 6 0.00004 3.78524 131. RY ( 8) C 6 0.00003 2.53672 132. RY ( 9) C 6 0.00001 1.73825 133. RY (10) C 6 0.00000 2.36706 134. RY ( 1) C 7 0.00449 1.26430 135. RY ( 2) C 7 0.00231 0.70145 136. RY ( 3) C 7 0.00056 1.86462 137. RY ( 4) C 7 0.00042 0.75486 138. RY ( 5) C 7 0.00013 1.57050 139. RY ( 6) C 7 0.00012 1.82770 140. RY ( 7) C 7 0.00005 4.14873 141. RY ( 8) C 7 0.00000 2.08749 142. RY ( 9) C 7 0.00000 1.98027 143. RY (10) C 7 0.00000 2.11529 144. RY ( 1) C 8 0.00456 1.26622 145. RY ( 2) C 8 0.00234 0.69726 146. RY ( 3) C 8 0.00069 1.91393 147. RY ( 4) C 8 0.00039 0.70732 148. RY ( 5) C 8 0.00014 1.29152 149. RY ( 6) C 8 0.00011 2.04731 150. RY ( 7) C 8 0.00004 4.18740 151. RY ( 8) C 8 0.00001 2.11836 152. RY ( 9) C 8 0.00001 1.80517 153. RY (10) C 8 0.00000 2.23342 154. RY ( 1) C 9 0.00384 1.24758 155. RY ( 2) C 9 0.00298 0.75544 156. RY ( 3) C 9 0.00079 0.74119 157. RY ( 4) C 9 0.00059 1.86409 158. RY ( 5) C 9 0.00025 1.12945 159. RY ( 6) C 9 0.00012 2.21970 160. RY ( 7) C 9 0.00005 3.85864 161. RY ( 8) C 9 0.00002 2.10081 162. RY ( 9) C 9 0.00001 2.19860 163. RY (10) C 9 0.00001 2.29375 164. RY ( 1) H 10 0.00089 0.58972 165. RY ( 1) H 11 0.00075 0.55853 166. RY ( 1) H 12 0.00072 0.56210 167. RY ( 1) H 13 0.00164 0.60906 168. RY ( 1) C 14 0.01598 0.84893 169. RY ( 2) C 14 0.01050 1.25961 170. RY ( 3) C 14 0.00354 2.11766 171. RY ( 4) C 14 0.00285 2.10242 172. RY ( 5) C 14 0.00167 1.98947 173. RY ( 6) C 14 0.00093 1.62581 174. RY ( 7) C 14 0.00023 1.89062 175. RY ( 8) C 14 0.00011 3.07745 176. RY ( 9) C 14 0.00009 1.04985 177. RY (10) C 14 0.00000 2.27784 178. RY ( 1) O 15 0.00095 2.00312 179. RY ( 2) O 15 0.00078 1.00863 180. RY ( 3) O 15 0.00074 1.24953 181. RY ( 4) O 15 0.00009 1.49555 182. RY ( 5) O 15 0.00003 2.01180 183. RY ( 6) O 15 0.00002 1.79932 184. RY ( 7) O 15 0.00001 2.31054 185. RY ( 8) O 15 0.00001 3.36471 186. RY ( 9) O 15 0.00000 2.48324 187. RY (10) O 15 0.00000 1.94979 188. RY ( 1) H 16 0.00265 0.74633 189. RY ( 1) O 17 0.00144 1.21628 190. RY ( 2) O 17 0.00067 1.03898 191. RY ( 3) O 17 0.00039 2.30556 192. RY ( 4) O 17 0.00012 1.94874 193. RY ( 5) O 17 0.00005 1.93540 194. RY ( 6) O 17 0.00003 1.89758 195. RY ( 7) O 17 0.00002 2.29840 196. RY ( 8) O 17 0.00000 2.69595 197. RY ( 9) O 17 0.00000 2.41204 198. RY (10) O 17 0.00000 2.01224 199. RY ( 1) O 18 0.00162 1.27285 200. RY ( 2) O 18 0.00043 1.02007 201. RY ( 3) O 18 0.00015 1.41311 202. RY ( 4) O 18 0.00006 2.75175 203. RY ( 5) O 18 0.00004 1.87192 204. RY ( 6) O 18 0.00003 1.97098 205. RY ( 7) O 18 0.00001 1.79874 206. RY ( 8) O 18 0.00000 1.92139 207. RY ( 9) O 18 0.00000 3.20724 208. RY (10) O 18 0.00000 1.97408 209. RY ( 1) H 19 0.00074 0.62132 210. RY ( 1) H 20 0.00080 0.63890 211. RY ( 1) H 21 0.00077 0.61896 ------------------------------- Total Lewis 91.73506 ( 97.5905%) Valence non-Lewis 2.10488 ( 2.2392%) Rydberg non-Lewis 0.16007 ( 0.1703%) ------------------------------- Total unit 1 94.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 3 2 15 2 17 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 D 4 5 S 4 9 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 D 8 9 S 8 11 S 9 10 S 14 15 D 14 17 S 15 16 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 4021734 words of 99853745 available 75 candidate reference structure(s) calculated by SR LEWIS NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 35 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.47 above minimum (rhomin=2.26494) Initial loops searched 217 bonding pattern(s); 4 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.97 kcal/mol for reference 3 Delocalization list threshold set to 1.97 kcal/mol for reference 4 Reference 1: rho*=2.29896, f(w)=0.95904 converged after 145 iterations Warning: reference structure has lower weight than 9 of the secondaries Reference 2: rho*=2.26494, f(w)=0.95824 converged after 142 iterations Warning: reference structure has lower weight than 5 of the secondaries Reference 3: rho*=2.66136, f(w)=0.92848 converged after 110 iterations low weight, neglected in multi-reference treatment Reference 4: rho*=2.62735, f(w)=0.92672 converged after 109 iterations low weight, neglected in multi-reference treatment Multi-ref( 2): D(W)=0.03933, F(W)=0.19042 converged after 205 iterations 2 reference structures have low weight (<35.0% of 12.9%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.49434 2.29896 0.06993 0.95904 0.97581 0.97581 2 0.50566 2.26494 0.06855 0.95824 0.97535 0.97535 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. O 0 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 5. C 0 0 0 2 0 1 0 0 0 0 0 0 0 1 0 0 0 6. C 0 0 0 0 1 0 2 0 0 0 0 0 1 0 0 0 0 7. C 0 0 0 0 0 2 0 1 0 0 0 1 0 0 0 0 0 8. C 0 0 0 0 0 0 1 0 2 0 1 0 0 0 0 0 0 9. C 0 0 0 1 0 0 0 2 0 1 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 14. C 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 2 15. O 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 16. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 17. O 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 2 18. O 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 ---- --- --- --- --- 1. C 0 1 1 1 2. C 2 0 0 0 3. O 0 0 0 0 4. C 0 0 0 0 5. C 0 0 0 0 6. C 0 0 0 0 7. C 0 0 0 0 8. C 0 0 0 0 9. C 0 0 0 0 10. H 0 0 0 0 11. H 0 0 0 0 12. H 0 0 0 0 13. H 0 0 0 0 14. C 0 0 0 0 15. O 0 0 0 0 16. H 0 0 0 0 17. O 0 0 0 0 18. O 2 0 0 0 19. H 0 0 0 0 20. H 0 0 0 0 21. H 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 14.68 2* 13.86 ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9) 3 (2) 5.26 C 14- O 15, ( C 14- O 17), ( O 15), O 17 4 (2) 5.15 ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 14- O 15, ( C 14- O 17), ( O 15), O 17 5 (2) 4.08 C 2- O 3, ( C 2- O 18), ( O 3), O 18 6 (2) 3.98 C 2- O 3, ( C 2- O 18), ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), ( O 3), O 18 7 3.42 ( C 2- O 3), C 2- O 18, O 3, ( O 18) 8 3.34 ( C 2- O 3), C 2- O 18, ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), O 3, ( O 18) 9 3.07 ( C 4- C 5), C 4- C 9, ( C 8- C 9), C 5 10 2.51 ( C 14- O 15), C 14- O 17, O 15, ( O 17) 11 2.45 ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), ( C 14- O 15), C 14- O 17, O 15, ( O 17) 12 1.92 ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9 13 (2) 1.89 ( C 5- C 14), C 14- O 17, C 5, ( O 17) 14 (2) 1.84 ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 5- C 14), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 14- O 17, C 5, ( O 17) 15 1.74 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7 16 1.57 ( C 4- C 5), C 5- C 14, ( C 14- O 17), O 17 17 1.53 ( C 4- C 5), C 4- C 9, C 5- C 14, ( C 6- C 7), C 7- C 8, ( C 8- C 9), ( C 14- O 17), O 17 18 1.44 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 4 19 1.43 ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 6 20 (2) 1.40 ( C 1- C 2), C 2- O 18, C 1, ( O 18) 21 (2) 1.37 ( C 1- C 2), C 2- O 18, ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 1, ( O 18) 22 (2) 1.27 O 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), ( O 3), C 9 23 (2) 1.25 O 3- C 4, ( C 4- C 5), ( O 3), C 5 24 0.94 ( C 4- C 5), C 4- C 9, ( C 8- C 9), C 8 25 (2) 0.66 C 1- C 2, ( C 1- H 20), ( C 2- O 18), O 18 26 (2) 0.64 C 1- C 2, ( C 1- H 20), ( C 2- O 18), ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), O 18 27 (2) 0.55 C 1- C 2, ( C 1- H 21), ( C 2- O 18), O 18 28 (2) 0.55 C 1- C 2, ( C 1- H 21), ( C 2- O 18), ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), O 18 29 (2) 0.51 O 3- H 16, ( O 15- H 16), ( O 3), O 15 30 (2) 0.49 O 3- H 16, ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), ( O 15- H 16), ( O 3), O 15 31 (2) 0.46 O 3- O 15, ( O 15- H 16), ( O 3), H 16 32 (2) 0.46 O 3- O 15, ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), ( O 15- H 16), ( O 3), H 16 33 0.30 ( O 3- C 4), C 4- C 5, ( C 5- C 6), O 3 34 0.30 ( O 3- C 4), C 4- C 9, ( C 6- C 7), C 7- C 8, ( C 8- C 9), O 3 35 0.30 ( C 4- C 5), C 5- C 14, ( C 14- O 17), C 4 36 0.29 ( C 1- C 2), C 2- O 3, ( O 3- C 4), C 4 37 0.29 ( C 1- C 2), C 2- O 3, ( O 3- C 4), ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 4 38 0.29 ( C 4- C 5), C 4- C 9, C 5- C 14, ( C 6- C 7), C 7- C 8, ( C 8- C 9), ( C 14- O 17), C 6 39 0.27 ( O 3- C 4), C 4- C 9, ( C 9- H 10), O 3 40 0.26 ( O 3- C 4), ( C 4- C 5), C 4- C 9, C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), ( C 9- H 10), O 3 41 0.26 ( C 4- C 5), C 5- C 6, ( C 6- H 13), C 4 42 0.26 ( C 4- C 5), ( C 4- C 5), C 4- C 9, C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- H 13), C 7- C 8, ( C 8- C 9), C 4 43 0.25 C 14- O 15, ( C 14- O 17), ( O 15- H 16), O 17 44 0.24 C 1- C 2, ( C 1- H 19), ( C 2- O 3), O 3 45 0.24 ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 14- O 15, ( C 14- O 17), ( O 15- H 16), O 17 46 0.24 C 1- C 2, ( C 1- H 19), ( C 2- O 3), ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), O 3 47 0.23 ( C 2- O 3), O 3- C 4, ( C 4- C 5), C 5 48 0.22 ( C 4- C 9), C 8- C 9, ( C 8- H 11), C 4 49 0.22 ( C 5- C 14), C 14- O 15, C 5, ( O 15) 50 0.22 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- H 11), C 4 51 0.22 ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 5- C 14), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 14- O 15, C 5, ( O 15) 52 0.21 ( O 3- C 4), C 4- C 9, ( C 8- C 9), O 3 53 0.20 ( O 3- C 4), ( C 4- C 5), C 4- C 9, C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), ( C 8- C 9), O 3 54 0.19 C 6- C 7, ( C 6- H 13), ( C 7- C 8), C 8 55 0.19 ( C 5- C 6), C 6- C 7, ( C 7- H 12), C 5 56 0.18 ( C 4- C 5), C 4- C 9, C 7- C 8, ( C 7- H 12), ( C 8- C 9), C 5 57 0.18 C 7- C 8, ( C 7- H 12), ( C 8- C 9), C 9 58 0.18 ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- H 13), ( C 8- C 9), C 8 59 0.18 ( C 4- C 5), C 5- C 6, ( C 6- H 13), H 13 60 0.18 ( C 4- C 5), ( C 4- C 5), C 4- C 9, C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- H 13), C 7- C 8, ( C 8- C 9), H 13 61 0.18 ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 7- H 12), ( C 8- C 9), ( C 8- C 9), C 9 62 0.18 ( C 2- O 3), O 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9 63 0.16 ( C 6- C 7), C 7- C 8, ( C 8- H 11), C 6 64 0.16 ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 8- C 9), ( C 8- H 11), C 6 65 0.15 ( C 4- C 9), C 8- C 9, ( C 8- H 11), H 11 66 0.15 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- H 11), H 11 67 0.14 ( C 4- C 5), ( C 4- C 9), C 4, C 9 68 0.14 ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 4, C 9 69 0.13 ( C 4- C 5), ( C 4- C 9), C 4, C 5 70 0.13 O 3- C 4, ( C 4- C 9), ( O 3), C 9 71 0.13 ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 4, C 5 72 0.12 ( C 4- C 5), C 4- C 9, ( C 9- H 10), H 10 73 0.12 ( C 6- C 7), C 7- C 8, ( C 8- H 11), H 11 74 0.12 ( C 4- C 5), ( C 4- C 5), C 4- C 9, C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), ( C 9- H 10), H 10 75 0.12 ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 8- C 9), ( C 8- H 11), H 11 76 0.11 ( C 4- C 5), ( C 5- C 6), C 5, C 6 77 0.11 ( C 5- C 6), C 6- C 7, ( C 7- H 12), H 12 78 0.11 C 1- C 2, ( C 1- H 20), ( C 2- O 18), H 20 79 0.11 C 1- C 2, ( C 1- H 21), ( C 2- O 18), H 21 80 0.11 ( C 4- C 5), ( C 4- C 5), C 4- C 9, ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 5, C 6 81 0.11 ( C 4- C 5), C 4- C 9, C 7- C 8, ( C 7- H 12), ( C 8- C 9), H 12 82 0.11 ( C 4- C 5), ( C 5- C 14), C 4, C 5 83 0.11 ( C 4- C 5), ( C 5- C 6), C 4, C 5 84 0.11 C 1- C 2, ( C 1- H 21), ( C 2- O 18), ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), H 21 85 0.11 ( C 5- C 6), ( C 6- H 13), C 6, H 13 86 0.10 C 1- C 2, ( C 1- H 20), ( C 2- O 18), ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), H 20 87 0.10 ( C 4- C 5), ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 5- C 14), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 4, C 5 88 0.10 ( C 4- C 5), ( C 4- C 5), C 4- C 9, ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 4, C 5 89 0.10 ( C 4- C 5), C 4- C 9, ( C 6- C 7), ( C 6- H 13), C 7- C 8, ( C 8- C 9), C 6, H 13 90 0.10 C 7- C 8, ( C 7- H 12), ( C 8- C 9), H 12 91 0.10 ( O 3- C 4), C 4- C 5, ( C 5- C 6), C 6 92 0.10 ( C 7- C 8), ( C 8- H 11), C 8, H 11 93-156 3.78 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0278 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.9995 0.0001 1.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9523 --- 0.5446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0471 --- 0.4648 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. O t 0.0000 1.0094 1.9609 1.0066 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.5446 --- 0.6019 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.4648 --- 0.4047 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0066 0.0439 1.4383 0.0000 0.0000 0.0000 1.4604 c 0.0000 0.0000 0.6019 --- 1.3926 0.0000 0.0000 0.0000 1.4022 i 0.0000 0.0000 0.4047 --- 0.0457 0.0000 0.0000 0.0000 0.0582 5. C t 0.0000 0.0000 0.0000 1.4383 0.1056 1.4397 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.3926 --- 1.3548 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0457 --- 0.0849 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4397 0.0333 1.4898 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.3548 --- 1.4307 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0849 --- 0.0592 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4898 0.0304 1.4680 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4307 --- 1.4194 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0592 --- 0.0486 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4680 0.0224 1.4787 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4194 --- 1.4317 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0486 --- 0.0470 9. C t 0.0000 0.0000 0.0000 1.4604 0.0000 0.0000 0.0000 1.4787 0.0502 c 0.0000 0.0000 0.0000 1.4022 0.0000 0.0000 0.0000 1.4317 --- i 0.0000 0.0000 0.0000 0.0582 0.0000 0.0000 0.0000 0.0470 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9839 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7279 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2560 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9850 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7398 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2452 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9853 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7394 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2460 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9824 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7137 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2688 0.0000 0.0000 0.0000 14. C t 0.0000 0.0000 0.0000 0.0000 0.9878 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.8852 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1027 0.0000 0.0000 0.0000 0.0000 15. O t 0.0000 0.0000 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. O t 0.0000 1.9865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.2509 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.7356 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.9868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2578 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9865 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2509 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7356 3. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0092 0.0100 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0092 0.0099 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.9878 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.8852 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1027 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.9824 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7137 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2688 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.9853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.9850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 0.9839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2560 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. C t 0.0000 0.0000 0.0000 0.0000 0.0003 1.0648 0.0000 1.9400 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.6138 0.0000 1.2234 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.4510 0.0000 0.7166 0.0000 15. O t 0.0000 0.0000 0.0000 0.0000 1.0648 1.9512 0.9749 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6138 --- 0.4571 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.4510 --- 0.5178 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9749 0.0102 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.4571 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.5178 --- 0.0000 0.0000 17. O t 0.0000 0.0000 0.0000 0.0000 1.9400 0.0000 0.0000 2.0531 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.2234 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.7166 0.0000 0.0000 --- 0.0000 18. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0093 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 ---- ------ ------ ------ 1. C t 0.9952 0.9849 0.9868 c 0.7296 0.7273 0.7291 i 0.2656 0.2575 0.2578 2. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 3. O t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 9. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 10. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 14. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 15. O t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 17. O t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 18. O t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 19. H t 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 i --- 0.0000 0.0000 20. H t 0.0000 0.0021 0.0000 c 0.0000 --- 0.0000 i 0.0000 --- 0.0000 21. H t 0.0000 0.0000 0.0021 c 0.0000 0.0000 --- i 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9664 3.1384 0.8281 2. C 3.9953 2.7478 1.2475 3. O 2.0352 1.1466 0.8885 4. C 3.9054 3.3967 0.5087 5. C 3.8658 3.6326 0.2332 6. C 3.9119 3.4991 0.4128 7. C 3.9432 3.5895 0.3537 8. C 3.9318 3.5909 0.3408 9. C 3.9231 3.5618 0.3613 10. H 0.9839 0.7279 0.2560 11. H 0.9850 0.7398 0.2452 12. H 0.9853 0.7394 0.2460 13. H 0.9824 0.7137 0.2688 14. C 3.9926 2.7224 1.2702 15. O 2.0488 1.0709 0.9779 16. H 0.9849 0.4572 0.5277 17. O 1.9400 1.2234 0.7166 18. O 1.9865 1.2509 0.7356 19. H 0.9952 0.7296 0.2656 20. H 0.9849 0.7273 0.2575 21. H 0.9868 0.7291 0.2578 $NRTSTR STR ! Wgt = 14.68% LONE 3 2 15 2 17 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 D 4 5 S 4 9 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 D 8 9 S 8 11 S 9 10 S 14 15 D 14 17 S 15 16 END END STR ! Wgt = 13.86% LONE 3 2 15 2 17 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 4 5 D 4 9 D 5 6 S 5 14 S 6 7 S 6 13 D 7 8 S 7 12 S 8 9 S 8 11 S 9 10 S 14 15 D 14 17 S 15 16 END END $END Maximum scratch memory used by NBO was 4321451 words (32.97 MB) Maximum scratch memory used by G09NBO was 248125 words (1.89 MB) Read Unf file /scratch/webmo-13362/286675/Gau-30000.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C9H8O4 aspirin H-bond anti 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 Label NPA CHARGES NI= 0 NR= 1 NTot= 21 LenBuf= 4000 N= 21 0 0 0 0 Recovered energy= -648.690051722 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C9H8O4\BESSELMAN\01-Sep-2018\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C9H8O4 aspirin H-bond anti C1\\0,1\C\C,1,1.505926172\O,2,1.393810644,1 ,109.4013351\C,3,1.405726992,2,120.4257004,1,176.6059464,0\C,4,1.40492 3935,3,118.1892909,2,-127.3143286,0\C,5,1.403265765,4,117.6094165,3,-1 77.4822887,0\C,6,1.390145746,5,121.3767184,4,0.39007818,0\C,7,1.396620 384,6,119.7346477,5,0.06928599,0\C,8,1.393349287,7,120.240914,6,-0.202 3954,0\H,9,1.083025595,8,120.9135039,7,-179.6524225,0\H,8,1.086178986, 7,120.3899998,6,179.7873588,0\H,7,1.085820223,6,119.9793303,5,179.8995 131,0\H,6,1.084494221,5,117.2088478,4,-179.5314954,0\C,5,1.511107824,4 ,126.2679041,9,179.2402423,0\O,14,1.349949458,5,117.9095857,4,-10.2943 2152,0\H,15,0.976198997,14,109.4665082,5,-0.00298003,0\O,14,1.20983104 8,5,121.7260605,4,170.6083613,0\O,2,1.199587332,1,127.1765146,3,179.82 87923,0\H,1,1.090131256,2,109.202158,3,174.9339558,0\H,1,1.095973564,2 ,109.8997315,3,-64.98329955,0\H,1,1.094414662,2,110.4404003,3,53.57316 009,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-648.6900517\RMSD=8.008e- 09\Dipole=-0.7156234,-1.6560727,-0.3000952\Quadrupole=-7.678,-4.341483 ,12.019483,-4.4623194,3.9603785,0.4039302\PG=C01 [X(C9H8O4)]\\@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 6 minutes 54.7 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Sep 1 06:51:01 2018.