Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513725/Gau-15290.inp" -scrdir="/scratch/webmo-13362/513725/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15291. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ----------- C9H11O2(+1) ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C O 1 B1 C 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 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 5 A9 4 D8 0 O 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 D10 0 H 13 B13 12 A12 11 D11 0 H 13 B14 12 A13 11 D12 0 H 13 B15 12 A14 11 D13 0 H 11 B16 6 A15 5 D14 0 H 5 B17 4 A16 3 D15 0 H 4 B18 3 A17 8 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.44287 B2 1.32116 B3 1.41846 B4 1.37556 B5 1.42501 B6 1.43103 B7 1.3674 B8 1.08451 B9 1.08467 B10 1.39554 B11 1.29399 B12 1.45528 B13 1.09038 B14 1.09039 B15 1.0926 B16 1.09252 B17 1.0868 B18 1.08276 B19 1.08857 B20 1.09379 B21 1.0938 A1 120.98097 A2 124.50463 A3 119.16021 A4 121.01932 A5 119.11884 A6 120.09042 A7 121.86065 A8 119.45885 A9 118.33825 A10 122.07445 A11 120.65969 A12 106.74887 A13 106.75448 A14 110.44361 A15 120.39291 A16 119.47132 A17 120.75408 A18 105.02084 A19 110.37823 A20 110.37369 D1 -0.04137 D2 -179.99613 D3 0.00069 D4 0.00144 D5 -0.00064 D6 179.99897 D7 179.99984 D8 -179.99956 D9 179.99616 D10 -179.9804 D11 120.90081 D12 -120.85321 D13 0.02456 D14 0.00402 D15 179.99671 D16 179.99082 D17 -179.93742 D18 -61.36792 D19 61.49578 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.442872 3 6 0 1.132677 0.000000 2.122941 4 6 0 2.423270 -0.000844 1.534392 5 6 0 3.531512 -0.000833 2.349234 6 6 0 3.399733 -0.000004 3.768137 7 6 0 2.090526 0.000796 4.345915 8 6 0 0.985633 0.000772 3.540307 9 1 0 -0.019601 0.001349 3.947317 10 1 0 1.983813 0.001426 5.425324 11 6 0 4.561507 -0.000027 4.541314 12 8 0 4.526057 0.000770 5.834813 13 6 0 5.757105 0.001148 6.610932 14 1 0 5.737014 0.897447 7.231553 15 1 0 5.737362 -0.894811 7.232069 16 1 0 6.625926 0.001110 5.948424 17 1 0 5.543767 -0.000601 4.063023 18 1 0 4.522782 -0.001532 1.903672 19 1 0 2.540953 -0.001582 0.458045 20 1 0 -1.051378 0.001148 -0.282126 21 1 0 0.491325 0.899954 -0.380876 22 1 0 0.489333 -0.901081 -0.380798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442872 0.000000 3 C 2.406208 1.321155 0.000000 4 C 2.868204 2.424997 1.418457 0.000000 5 C 4.241519 3.645967 2.409485 1.375561 0.000000 6 C 5.075140 4.118865 2.801109 2.437847 1.425009 7 C 4.822580 3.577423 2.420555 2.831144 2.462352 8 C 3.674949 2.317479 1.424974 2.467893 2.810722 9 H 3.947366 2.504522 2.157799 3.433632 3.894134 10 H 5.776647 4.449207 3.410303 3.915671 3.443502 11 C 6.436682 5.514317 4.195879 3.689666 2.422004 12 O 7.384460 6.306691 5.029217 4.786997 3.624691 13 C 8.766338 7.736479 6.444176 6.073361 4.807841 14 H 9.274379 8.199242 6.935650 6.651726 5.432143 15 H 9.274742 8.199562 6.935921 6.651759 5.432039 16 H 8.904305 8.012671 6.694035 6.094752 4.746533 17 H 6.873246 6.131765 4.818883 4.016401 2.643150 18 H 4.907089 4.546195 3.397189 2.131741 1.086803 19 H 2.581908 2.725129 2.180624 1.082762 2.134901 20 H 1.088574 2.020152 3.248761 3.920832 5.284595 21 H 1.093794 2.092218 2.736851 2.865677 4.184216 22 H 1.093801 2.092168 2.737617 2.866791 4.185496 6 7 8 9 10 6 C 0.000000 7 C 1.431032 0.000000 8 C 2.424827 1.367403 0.000000 9 H 3.424027 2.147445 1.084507 0.000000 10 H 2.179702 1.084672 2.132991 2.489613 0.000000 11 C 1.395536 2.478695 3.713339 4.619458 2.725066 12 O 2.353669 2.854581 4.218929 4.921957 2.575013 13 C 3.693059 4.309768 5.674123 6.361225 3.955174 14 H 4.273587 4.735796 6.083169 6.687886 4.260498 15 H 4.273642 4.736181 6.083593 6.688448 4.261068 16 H 3.893838 4.810186 6.132857 6.940279 4.671494 17 H 2.164218 3.464809 4.588008 5.564572 3.811711 18 H 2.176573 3.446799 3.897435 4.980937 4.341475 19 H 3.419680 3.913875 3.452443 4.327986 4.998427 20 H 6.018059 5.593776 4.331329 4.353476 6.464315 21 H 5.146171 5.070353 4.053215 4.449921 6.061917 22 H 5.147429 5.071391 4.053976 4.450390 6.062923 11 12 13 14 15 11 C 0.000000 12 O 1.293986 0.000000 13 C 2.390142 1.455280 0.000000 14 H 3.069961 2.054587 1.090379 0.000000 15 H 3.069762 2.054665 1.090387 1.792258 0.000000 16 H 2.498357 2.102940 1.092597 1.800001 1.799990 17 H 1.092518 2.043276 2.556825 3.299002 3.298475 18 H 2.637927 3.931144 4.866401 5.537945 5.537596 19 H 4.555845 5.731516 6.942742 7.543439 7.543361 20 H 7.400680 8.277967 9.688638 10.165677 10.166261 21 H 6.450140 7.464744 8.798959 9.244801 9.418016 22 H 6.451487 7.466077 8.800439 9.419169 9.246491 16 17 18 19 20 16 H 0.000000 17 H 2.173892 0.000000 18 H 4.558865 2.388558 0.000000 19 H 6.843338 4.691776 2.453056 0.000000 20 H 9.887404 7.897865 5.987402 3.667793 0.000000 21 H 8.860096 6.788698 4.720644 2.391136 1.788166 22 H 8.861759 6.790119 4.721938 2.392049 1.788169 21 22 21 H 0.000000 22 H 1.801037 0.000000 Stoichiometry C9H11O2(1+) Framework group C1[X(C9H11O2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.187215 0.360404 0.000548 2 8 0 -3.139891 -0.632063 -0.000186 3 6 0 -1.867153 -0.277677 -0.000126 4 6 0 -1.406634 1.063942 -0.000208 5 6 0 -0.052877 1.307890 -0.000214 6 6 0 0.886406 0.236256 -0.000154 7 6 0 0.405265 -1.111466 -0.000118 8 6 0 -0.939485 -1.359334 -0.000128 9 1 0 -1.335495 -2.368953 -0.000118 10 1 0 1.115364 -1.931388 -0.000075 11 6 0 2.246741 0.547719 -0.000154 12 8 0 3.161258 -0.367736 -0.000028 13 6 0 4.571378 -0.008014 0.000396 14 1 0 5.008153 -0.450032 0.896372 15 1 0 5.008547 -0.449041 -0.895886 16 1 0 4.688101 1.078330 0.001007 17 1 0 2.575208 1.589691 -0.000133 18 1 0 0.305543 2.333890 -0.000331 19 1 0 -2.106965 1.889720 -0.000356 20 1 0 -5.115181 -0.208693 0.001463 21 1 0 -4.125614 0.978471 0.900872 22 1 0 -4.127148 0.978070 -0.900164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4264015 0.4688841 0.4263000 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 0.5484671660D+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 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+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 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 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 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 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 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 **** 22 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 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 573.8100252610 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.58D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -499.767136441 A.U. after 15 cycles NFock= 15 Conv=0.80D-08 -V/T= 2.0095 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.39418 -19.34806 -10.46586 -10.43236 -10.40328 Alpha occ. eigenvalues -- -10.37474 -10.37471 -10.36970 -10.36434 -10.35302 Alpha occ. eigenvalues -- -10.34814 -1.28034 -1.23568 -1.02721 -0.95610 Alpha occ. eigenvalues -- -0.92143 -0.89747 -0.86248 -0.80209 -0.77966 Alpha occ. eigenvalues -- -0.74539 -0.70003 -0.69697 -0.67452 -0.64619 Alpha occ. eigenvalues -- -0.63480 -0.61707 -0.60943 -0.59039 -0.58957 Alpha occ. eigenvalues -- -0.56261 -0.55420 -0.54930 -0.52729 -0.52676 Alpha occ. eigenvalues -- -0.51383 -0.48266 -0.47853 -0.42120 -0.39404 Alpha virt. eigenvalues -- -0.25087 -0.16036 -0.12028 -0.07825 -0.04593 Alpha virt. eigenvalues -- -0.03467 -0.02428 -0.01897 -0.00519 0.00715 Alpha virt. eigenvalues -- 0.00894 0.02200 0.02370 0.03439 0.04070 Alpha virt. eigenvalues -- 0.04378 0.06627 0.09037 0.10860 0.12991 Alpha virt. eigenvalues -- 0.16294 0.19763 0.21574 0.22894 0.31010 Alpha virt. eigenvalues -- 0.31904 0.33260 0.34661 0.36131 0.37115 Alpha virt. eigenvalues -- 0.38212 0.40161 0.40689 0.41118 0.41658 Alpha virt. eigenvalues -- 0.42526 0.43642 0.44464 0.44864 0.45935 Alpha virt. eigenvalues -- 0.50334 0.51088 0.52154 0.52491 0.56752 Alpha virt. eigenvalues -- 0.60048 0.62767 0.64026 0.66987 0.68340 Alpha virt. eigenvalues -- 0.69194 0.69216 0.69893 0.71721 0.72151 Alpha virt. eigenvalues -- 0.73240 0.74667 0.76576 0.79315 0.80147 Alpha virt. eigenvalues -- 0.81665 0.82227 0.82738 0.82931 0.87441 Alpha virt. eigenvalues -- 0.89570 0.89794 0.93080 0.99541 1.01925 Alpha virt. eigenvalues -- 1.05010 1.06933 1.07285 1.11974 1.13231 Alpha virt. eigenvalues -- 1.16655 1.20351 1.20476 1.21573 1.23032 Alpha virt. eigenvalues -- 1.28373 1.28752 1.29770 1.33228 1.33523 Alpha virt. eigenvalues -- 1.37785 1.43376 1.44226 1.53033 1.58218 Alpha virt. eigenvalues -- 1.61975 1.64191 1.70339 1.70406 1.72818 Alpha virt. eigenvalues -- 1.74073 1.75276 1.79853 1.80543 1.81524 Alpha virt. eigenvalues -- 1.82355 1.87058 1.89532 1.91397 1.91874 Alpha virt. eigenvalues -- 1.94971 1.96079 1.97665 1.99650 2.04576 Alpha virt. eigenvalues -- 2.06841 2.09862 2.09914 2.10269 2.14583 Alpha virt. eigenvalues -- 2.15414 2.16388 2.19407 2.23442 2.32917 Alpha virt. eigenvalues -- 2.34765 2.38277 2.41619 2.47655 2.50009 Alpha virt. eigenvalues -- 2.51884 2.53369 2.60200 2.62778 2.67023 Alpha virt. eigenvalues -- 2.74334 2.78851 2.82458 2.95348 3.07166 Alpha virt. eigenvalues -- 3.25273 3.80592 3.87375 3.92596 3.95980 Alpha virt. eigenvalues -- 4.02142 4.09009 4.11280 4.15524 4.22000 Alpha virt. eigenvalues -- 4.34212 4.59703 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.39418 -19.34806 -10.46586 -10.43236 -10.40328 1 1 C 1S 0.00000 0.00001 -0.00001 -0.00004 -0.00001 2 2S 0.00002 0.00014 -0.00004 -0.00012 -0.00002 3 2PX 0.00000 0.00024 -0.00002 0.00001 -0.00002 4 2PY 0.00001 -0.00031 -0.00003 -0.00001 -0.00000 5 2PZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 6 3S -0.00008 -0.00171 0.00017 -0.00022 0.00006 7 3PX -0.00006 -0.00044 0.00016 0.00039 0.00008 8 3PY -0.00004 0.00066 0.00007 0.00059 0.00002 9 3PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 10 4XX -0.00000 0.00024 -0.00001 0.00017 -0.00001 11 4YY 0.00001 0.00028 -0.00001 -0.00011 -0.00001 12 4ZZ 0.00000 0.00003 -0.00001 0.00005 -0.00001 13 4XY 0.00000 -0.00026 -0.00001 -0.00005 -0.00000 14 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S -0.00001 0.99261 0.00001 0.00013 -0.00000 17 2S -0.00006 0.02541 0.00004 0.00117 -0.00002 18 2PX 0.00000 0.00031 -0.00001 0.00002 -0.00000 19 2PY -0.00000 0.00093 0.00000 -0.00003 -0.00001 20 2PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 21 3S 0.00049 0.01565 -0.00042 -0.00706 0.00010 22 3PX 0.00011 0.00117 0.00000 -0.00354 0.00005 23 3PY 0.00004 0.00025 -0.00005 -0.00074 0.00002 24 3PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 25 4XX -0.00003 -0.00844 0.00003 -0.00037 -0.00000 26 4YY -0.00004 -0.00856 0.00002 0.00064 -0.00001 27 4ZZ -0.00002 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0.00023 -0.00022 -0.00071 -0.00008 48 2PX -0.00002 0.00007 0.00004 -0.00004 0.00000 49 2PY 0.00001 0.00002 0.00000 0.00029 0.00002 50 2PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 51 3S -0.00161 -0.00300 0.00348 0.01342 0.00053 52 3PX -0.00060 -0.00177 0.00171 0.00443 0.00041 53 3PY 0.00036 0.00153 -0.00080 -0.00623 0.00002 54 3PZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 55 4XX -0.00003 -0.00008 0.00007 -0.00028 0.00003 56 4YY 0.00000 -0.00007 -0.00002 -0.00041 -0.00001 57 4ZZ 0.00002 0.00005 -0.00007 -0.00033 -0.00003 58 4XY -0.00001 -0.00003 -0.00001 -0.00017 0.00001 59 4XZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 60 4YZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 61 5 C 1S -0.00000 -0.00001 0.00002 0.00008 0.00001 62 2S -0.00003 -0.00006 0.00002 0.00022 0.00003 63 2PX 0.00007 -0.00007 -0.00015 0.00012 -0.00006 64 2PY -0.00002 -0.00003 -0.00003 0.00007 0.00001 65 2PZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 66 3S 0.00163 0.00221 -0.00362 -0.00812 -0.00066 67 3PX -0.00069 -0.00065 0.00177 0.00198 0.00029 68 3PY -0.00074 -0.00087 0.00183 0.00385 -0.00015 69 3PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 70 4XX 0.00003 0.00006 -0.00000 0.00004 -0.00005 71 4YY 0.00003 0.00000 0.00005 0.00002 0.00003 72 4ZZ 0.00001 0.00000 -0.00001 0.00004 0.00000 73 4XY 0.00000 -0.00000 -0.00007 0.00003 -0.00000 74 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 76 6 C 1S -0.00003 0.00001 0.00267 -0.00011 -0.00000 77 2S -0.00010 0.00005 -0.00018 -0.00031 -0.00011 78 2PX -0.00001 -0.00005 -0.00031 0.00016 0.00003 79 2PY 0.00004 -0.00002 -0.00015 0.00003 -0.00005 80 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 81 3S 0.00230 -0.00052 0.00368 0.00415 0.00241 82 3PX 0.00174 0.00115 -0.00075 -0.00511 0.00181 83 3PY -0.00155 -0.00001 0.00186 -0.00055 0.00077 84 3PZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 85 4XX -0.00003 0.00003 -0.00044 -0.00008 0.00006 86 4YY -0.00001 -0.00003 -0.00030 0.00005 -0.00002 87 4ZZ -0.00006 0.00003 -0.00014 -0.00012 -0.00002 88 4XY 0.00011 0.00002 -0.00006 -0.00004 -0.00001 89 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 91 7 C 1S -0.00000 0.00001 0.00000 0.00005 -0.00002 92 2S -0.00002 0.00006 -0.00005 0.00014 -0.00009 93 2PX 0.00003 -0.00006 -0.00007 0.00011 0.00003 94 2PY 0.00003 0.00001 0.00003 -0.00004 0.00002 95 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 96 3S 0.00031 0.00065 -0.00097 -0.00703 0.00114 97 3PX -0.00149 -0.00018 0.00195 0.00296 -0.00063 98 3PY -0.00118 0.00028 0.00003 -0.00235 0.00021 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00008 0.00002 -0.00001 0.00009 0.00003 101 4YY -0.00009 0.00003 0.00011 -0.00000 -0.00001 102 4ZZ 0.00000 0.00004 -0.00002 0.00001 -0.00003 103 4XY -0.00002 0.00002 0.00006 0.00001 -0.00000 104 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 105 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 106 8 C 1S 0.00001 0.00000 -0.00002 0.00238 0.00001 107 2S 0.00006 0.00014 -0.00012 -0.00057 0.00003 108 2PX -0.00001 -0.00002 0.00001 0.00014 -0.00002 109 2PY -0.00003 0.00001 0.00002 -0.00026 -0.00001 110 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 111 3S -0.00135 -0.00072 0.00224 0.01058 -0.00072 112 3PX -0.00112 -0.00052 0.00111 0.00235 -0.00037 113 3PY 0.00014 -0.00123 0.00071 0.00626 -0.00013 114 3PZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 115 4XX -0.00004 -0.00010 0.00002 -0.00046 -0.00002 116 4YY 0.00002 -0.00008 -0.00000 -0.00023 0.00001 117 4ZZ 0.00002 0.00001 -0.00004 -0.00029 0.00001 118 4XY -0.00001 0.00002 0.00003 0.00017 -0.00000 119 4XZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 120 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00003 0.00000 -0.00000 0.00017 0.00000 122 2S 0.00002 -0.00064 0.00025 0.00173 -0.00002 123 10 H 1S 0.00014 0.00001 -0.00011 -0.00008 0.00006 124 2S -0.00039 0.00004 -0.00044 -0.00069 0.00001 125 11 C 1S 0.00001 0.00000 0.99284 -0.00001 0.00003 126 2S 0.00052 0.00003 0.04875 -0.00005 -0.00016 127 2PX 0.00022 0.00001 0.00098 -0.00005 -0.00011 128 2PY -0.00032 -0.00000 -0.00103 -0.00002 -0.00012 129 2PZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 130 3S -0.00402 -0.00077 -0.00790 0.00270 -0.00078 131 3PX -0.00042 0.00024 0.00201 -0.00092 0.00324 132 3PY 0.00285 0.00036 -0.00275 -0.00075 0.00074 133 3PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 134 4XX -0.00021 -0.00003 -0.00861 0.00007 0.00004 135 4YY -0.00006 -0.00001 -0.00883 0.00004 0.00010 136 4ZZ -0.00003 0.00001 -0.00969 -0.00001 -0.00009 137 4XY 0.00005 -0.00000 -0.00053 0.00000 -0.00012 138 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 140 12 O 1S 0.99264 -0.00001 -0.00001 0.00002 -0.00007 141 2S 0.02557 -0.00004 0.00063 0.00009 0.00003 142 2PX 0.00011 -0.00000 0.00003 -0.00001 0.00001 143 2PY 0.00099 -0.00000 -0.00002 -0.00001 0.00007 144 2PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 145 3S 0.01465 0.00029 -0.00343 -0.00063 0.00099 146 3PX -0.00087 -0.00006 0.00190 0.00020 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0.00000 0.00000 184 21 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 185 2S -0.00000 0.00000 0.00000 -0.00000 -0.00000 186 22 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 187 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 176 177 178 179 180 176 17 H 1S 0.21638 177 2S 0.09274 0.12236 178 18 H 1S -0.00000 0.00065 0.21497 179 2S 0.00057 0.00474 0.09544 0.11497 180 19 H 1S -0.00000 -0.00000 -0.00002 -0.00080 0.21390 181 2S -0.00000 -0.00001 -0.00078 -0.00283 0.09333 182 20 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 183 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00002 184 21 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00001 185 2S -0.00000 0.00000 0.00000 0.00000 -0.00020 186 22 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00001 187 2S -0.00000 0.00000 0.00000 0.00000 -0.00020 181 182 183 184 185 181 2S 0.11124 182 20 H 1S -0.00001 0.21246 183 2S -0.00009 0.08441 0.08470 184 21 H 1S 0.00035 -0.00044 -0.00511 0.21434 185 2S 0.00115 -0.00621 -0.01358 0.09722 0.12077 186 22 H 1S 0.00035 -0.00044 -0.00511 -0.00050 -0.00751 187 2S 0.00115 -0.00621 -0.01359 -0.00751 -0.02117 186 187 186 22 H 1S 0.21433 187 2S 0.09722 0.12074 Gross orbital populations: 1 1 1 C 1S 1.99181 2 2S 0.69198 3 2PX 0.63569 4 2PY 0.66813 5 2PZ 0.76807 6 3S 0.60676 7 3PX 0.24589 8 3PY 0.25803 9 3PZ 0.33626 10 4XX 0.00546 11 4YY 0.00057 12 4ZZ 0.00706 13 4XY 0.01786 14 4XZ 0.00364 15 4YZ 0.01492 16 2 O 1S 1.99214 17 2S 0.89678 18 2PX 0.84190 19 2PY 1.02498 20 2PZ 1.05869 21 3S 1.01882 22 3PX 0.37990 23 3PY 0.57839 24 3PZ 0.64609 25 4XX 0.01424 26 4YY -0.00727 27 4ZZ -0.01394 28 4XY 0.01081 29 4XZ 0.00593 30 4YZ 0.00337 31 3 C 1S 1.99216 32 2S 0.73309 33 2PX 0.67598 34 2PY 0.80157 35 2PZ 0.52094 36 3S 0.38751 37 3PX 0.03101 38 3PY 0.08194 39 3PZ 0.31995 40 4XX 0.01036 41 4YY 0.00253 42 4ZZ -0.02649 43 4XY 0.02503 44 4XZ 0.01669 45 4YZ 0.00732 46 4 C 1S 1.99184 47 2S 0.70590 48 2PX 0.76609 49 2PY 0.74338 50 2PZ 0.59743 51 3S 0.50580 52 3PX 0.22716 53 3PY 0.19297 54 3PZ 0.44680 55 4XX 0.00634 56 4YY 0.00771 57 4ZZ -0.02424 58 4XY 0.01357 59 4XZ 0.00367 60 4YZ 0.00276 61 5 C 1S 1.99197 62 2S 0.72187 63 2PX 0.77558 64 2PY 0.76166 65 2PZ 0.51640 66 3S 0.53131 67 3PX 0.21648 68 3PY 0.24039 69 3PZ 0.38043 70 4XX 0.00222 71 4YY 0.01212 72 4ZZ -0.02494 73 4XY 0.01305 74 4XZ 0.00751 75 4YZ 0.00221 76 6 C 1S 1.99183 77 2S 0.70806 78 2PX 0.74211 79 2PY 0.76123 80 2PZ 0.62605 81 3S 0.45325 82 3PX 0.11775 83 3PY 0.07247 84 3PZ 0.42454 85 4XX 0.00478 86 4YY 0.00306 87 4ZZ -0.02346 88 4XY 0.01245 89 4XZ 0.00393 90 4YZ 0.00617 91 7 C 1S 1.99195 92 2S 0.71856 93 2PX 0.78371 94 2PY 0.75402 95 2PZ 0.52641 96 3S 0.53296 97 3PX 0.21855 98 3PY 0.21873 99 3PZ 0.37660 100 4XX 0.00615 101 4YY 0.00708 102 4ZZ -0.02481 103 4XY 0.01435 104 4XZ 0.00553 105 4YZ 0.00355 106 8 C 1S 1.99188 107 2S 0.71150 108 2PX 0.76470 109 2PY 0.75471 110 2PZ 0.57707 111 3S 0.53030 112 3PX 0.18000 113 3PY 0.22244 114 3PZ 0.41498 115 4XX 0.00250 116 4YY 0.01048 117 4ZZ -0.02421 118 4XY 0.01405 119 4XZ 0.00450 120 4YZ 0.00235 121 9 H 1S 0.52202 122 2S 0.27338 123 10 H 1S 0.52471 124 2S 0.27385 125 11 C 1S 1.99195 126 2S 0.74278 127 2PX 0.76264 128 2PY 0.73435 129 2PZ 0.47538 130 3S 0.43698 131 3PX 0.16175 132 3PY 0.18259 133 3PZ 0.31079 134 4XX 0.00712 135 4YY 0.01641 136 4ZZ -0.02730 137 4XY 0.02481 138 4XZ 0.01458 139 4YZ 0.00578 140 12 O 1S 1.99217 141 2S 0.90312 142 2PX 0.86236 143 2PY 1.04265 144 2PZ 1.02356 145 3S 0.97136 146 3PX 0.39117 147 3PY 0.54038 148 3PZ 0.61777 149 4XX 0.01660 150 4YY -0.00609 151 4ZZ -0.01141 152 4XY 0.01057 153 4XZ 0.00549 154 4YZ 0.00526 155 13 C 1S 1.99182 156 2S 0.69716 157 2PX 0.51139 158 2PY 0.76475 159 2PZ 0.78845 160 3S 0.61541 161 3PX 0.12409 162 3PY 0.32866 163 3PZ 0.37321 164 4XX 0.00500 165 4YY 0.00996 166 4ZZ 0.00823 167 4XY 0.00831 168 4XZ 0.01165 169 4YZ 0.00506 170 14 H 1S 0.52291 171 2S 0.24736 172 15 H 1S 0.52291 173 2S 0.24737 174 16 H 1S 0.52847 175 2S 0.27675 176 17 H 1S 0.52701 177 2S 0.26366 178 18 H 1S 0.52735 179 2S 0.28203 180 19 H 1S 0.52588 181 2S 0.28243 182 20 H 1S 0.52477 183 2S 0.25229 184 21 H 1S 0.52737 185 2S 0.27931 186 22 H 1S 0.52736 187 2S 0.27929 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947961 0.211281 -0.038742 -0.004085 0.000298 0.000001 2 O 0.211281 8.114914 0.323778 -0.057785 0.004218 0.000073 3 C -0.038742 0.323778 4.476816 0.440566 -0.002938 -0.027330 4 C -0.004085 -0.057785 0.440566 5.070921 0.509669 -0.025418 5 C 0.000298 0.004218 -0.002938 0.509669 4.944607 0.475639 6 C 0.000001 0.000073 -0.027330 -0.025418 0.475639 4.760281 7 C -0.000145 0.003294 -0.017886 -0.031872 -0.043800 0.458128 8 C 0.004331 -0.055708 0.495874 -0.065646 -0.033806 -0.022806 9 H -0.000174 0.000033 -0.031809 0.005849 0.000112 0.003143 10 H 0.000002 -0.000051 0.003585 0.000007 0.004837 -0.039711 11 C -0.000000 -0.000001 0.000086 0.006441 -0.035958 0.452970 12 O 0.000000 -0.000000 0.000002 -0.000074 0.001689 -0.047680 13 C 0.000000 -0.000000 0.000000 0.000002 -0.000095 0.005420 14 H 0.000000 0.000000 -0.000000 -0.000000 0.000004 -0.000137 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000004 -0.000137 16 H 0.000000 0.000000 -0.000000 0.000000 -0.000010 0.000037 17 H 0.000000 -0.000000 -0.000016 0.000164 -0.003387 -0.048534 18 H -0.000005 -0.000049 0.002674 -0.028484 0.357711 -0.042655 19 H 0.006710 -0.006858 -0.038069 0.360360 -0.030368 0.002928 20 H 0.387459 -0.028276 0.002639 0.000151 0.000002 -0.000000 21 H 0.368612 -0.029015 -0.004826 0.003214 -0.000081 -0.000001 22 H 0.368637 -0.029023 -0.004814 0.003201 -0.000081 -0.000001 7 8 9 10 11 12 1 C -0.000145 0.004331 -0.000174 0.000002 -0.000000 0.000000 2 O 0.003294 -0.055708 0.000033 -0.000051 -0.000001 -0.000000 3 C -0.017886 0.495874 -0.031809 0.003585 0.000086 0.000002 4 C -0.031872 -0.065646 0.005849 0.000007 0.006441 -0.000074 5 C -0.043800 -0.033806 0.000112 0.004837 -0.035958 0.001689 6 C 0.458128 -0.022806 0.003143 -0.039711 0.452970 -0.047680 7 C 4.945082 0.534925 -0.032268 0.364449 -0.058507 0.001180 8 C 0.534925 4.967321 0.354584 -0.032388 0.006703 0.000426 9 H -0.032268 0.354584 0.500766 -0.004622 -0.000143 -0.000001 10 H 0.364449 -0.032388 -0.004622 0.506787 -0.010893 0.006686 11 C -0.058507 0.006703 -0.000143 -0.010893 4.836273 0.340182 12 O 0.001180 0.000426 -0.000001 0.006686 0.340182 7.989825 13 C -0.000137 -0.000000 -0.000000 -0.000209 -0.031151 0.198774 14 H 0.000001 -0.000000 0.000000 0.000002 0.000596 -0.027981 15 H 0.000001 -0.000000 0.000000 0.000002 0.000592 -0.027978 16 H 0.000064 0.000001 -0.000000 0.000015 -0.004804 -0.026721 17 H 0.005961 -0.000080 0.000002 0.000163 0.345136 -0.043451 18 H 0.004369 0.000251 0.000013 -0.000113 -0.006755 0.000066 19 H 0.000491 0.003525 -0.000103 0.000011 -0.000160 0.000000 20 H 0.000003 -0.000105 -0.000027 -0.000000 -0.000000 0.000000 21 H 0.000008 -0.000069 0.000022 -0.000000 -0.000000 0.000000 22 H 0.000008 -0.000070 0.000021 -0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000005 2 O -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000049 3 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000016 0.002674 4 C 0.000002 -0.000000 -0.000000 0.000000 0.000164 -0.028484 5 C -0.000095 0.000004 0.000004 -0.000010 -0.003387 0.357711 6 C 0.005420 -0.000137 -0.000137 0.000037 -0.048534 -0.042655 7 C -0.000137 0.000001 0.000001 0.000064 0.005961 0.004369 8 C -0.000000 -0.000000 -0.000000 0.000001 -0.000080 0.000251 9 H -0.000000 0.000000 0.000000 -0.000000 0.000002 0.000013 10 H -0.000209 0.000002 0.000002 0.000015 0.000163 -0.000113 11 C -0.031151 0.000596 0.000592 -0.004804 0.345136 -0.006755 12 O 0.198774 -0.027981 -0.027978 -0.026721 -0.043451 0.000066 13 C 4.955772 0.379265 0.379254 0.363938 -0.007678 -0.000002 14 H 0.379265 0.470501 -0.026471 -0.025513 0.000005 0.000000 15 H 0.379254 -0.026471 0.470524 -0.025518 0.000006 0.000000 16 H 0.363938 -0.025513 -0.025518 0.511502 0.012220 0.000000 17 H -0.007678 0.000005 0.000006 0.012220 0.524208 0.005958 18 H -0.000002 0.000000 0.000000 0.000000 0.005958 0.520829 19 H -0.000000 0.000000 0.000000 0.000000 -0.000006 -0.004434 20 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 21 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000002 22 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000002 19 20 21 22 1 C 0.006710 0.387459 0.368612 0.368637 2 O -0.006858 -0.028276 -0.029015 -0.029023 3 C -0.038069 0.002639 -0.004826 -0.004814 4 C 0.360360 0.000151 0.003214 0.003201 5 C -0.030368 0.000002 -0.000081 -0.000081 6 C 0.002928 -0.000000 -0.000001 -0.000001 7 C 0.000491 0.000003 0.000008 0.000008 8 C 0.003525 -0.000105 -0.000069 -0.000070 9 H -0.000103 -0.000027 0.000022 0.000021 10 H 0.000011 -0.000000 -0.000000 -0.000000 11 C -0.000160 -0.000000 -0.000000 -0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 C -0.000000 -0.000000 0.000000 0.000000 14 H 0.000000 0.000000 -0.000000 0.000000 15 H 0.000000 0.000000 0.000000 -0.000000 16 H 0.000000 0.000000 -0.000000 -0.000000 17 H -0.000006 -0.000000 0.000000 0.000000 18 H -0.004434 -0.000000 0.000002 0.000002 19 H 0.511801 -0.000086 0.001286 0.001285 20 H -0.000086 0.465978 -0.025337 -0.025344 21 H 0.001286 -0.025337 0.529549 -0.036681 22 H 0.001285 -0.025344 -0.036681 0.529504 Mulliken charges: 1 1 C -0.252142 2 O -0.450826 3 C 0.420407 4 C -0.187183 5 C -0.148264 6 C 0.095791 7 C -0.133350 8 C -0.157262 9 H 0.204602 10 H 0.201440 11 C 0.159392 12 O -0.364944 13 C -0.243150 14 H 0.229730 15 H 0.229723 16 H 0.194788 17 H 0.209329 18 H 0.190622 19 H 0.191685 20 H 0.222942 21 H 0.193317 22 H 0.193353 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.357471 2 O -0.450826 3 C 0.420407 4 C 0.004502 5 C 0.042357 6 C 0.095791 7 C 0.068090 8 C 0.047340 11 C 0.368720 12 O -0.364944 13 C 0.411090 Electronic spatial extent (au): = 2517.3776 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3403 Y= 2.4479 Z= 0.0012 Tot= 4.1413 Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2381 YY= -52.1773 ZZ= -63.5389 XY= -0.8177 XZ= -0.0013 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.7308 YY= -13.6846 ZZ= -25.0462 XY= -0.8177 XZ= -0.0013 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 74.3913 YYY= -0.3939 ZZZ= 0.0012 XYY= 3.5087 XXY= 23.3688 XXZ= 0.0328 XZZ= 3.9315 YZZ= -1.3037 YYZ= -0.0003 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1411.1194 YYYY= -312.2121 ZZZZ= -72.5420 XXXY= -41.3892 XXXZ= -0.0315 YYYX= 9.9128 YYYZ= -0.0027 ZZZX= 0.0037 ZZZY= -0.0004 XXYY= -480.2522 XXZZ= -445.9633 YYZZ= -76.9723 XXYZ= -0.0196 YYXZ= 0.0075 ZZXY= -6.3868 N-N= 5.738100252610D+02 E-N=-2.296626600231D+03 KE= 4.950660993647D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.394178 29.023887 2 O -19.348056 29.023293 3 O -10.465860 15.883399 4 O -10.432364 15.885787 5 O -10.403284 15.883854 6 O -10.374741 15.883939 7 O -10.374711 15.880460 8 O -10.369705 15.879371 9 O -10.364338 15.880826 10 O -10.353016 15.879479 11 O -10.348136 15.879530 12 O -1.280336 2.594846 13 O -1.235681 2.555661 14 O -1.027215 1.553707 15 O -0.956097 1.720496 16 O -0.921434 1.617520 17 O -0.897468 1.759017 18 O -0.862483 1.640739 19 O -0.802094 1.696710 20 O -0.779659 1.466787 21 O -0.745389 1.635205 22 O -0.700028 1.253239 23 O -0.696970 1.588950 24 O -0.674523 1.806848 25 O -0.646194 1.481340 26 O -0.634798 1.581680 27 O -0.617066 1.360545 28 O -0.609428 1.298090 29 O -0.590393 1.231266 30 O -0.589566 1.368434 31 O -0.562606 1.509474 32 O -0.554195 1.102005 33 O -0.549301 1.558606 34 O -0.527295 1.298728 35 O -0.526764 1.805415 36 O -0.513831 1.650112 37 O -0.482664 1.607598 38 O -0.478530 1.955391 39 O -0.421197 1.142175 40 O -0.394038 1.708639 41 V -0.250865 1.738156 42 V -0.160362 1.364871 43 V -0.120283 1.736444 44 V -0.078251 1.590149 45 V -0.045926 1.291333 46 V -0.034667 1.534390 47 V -0.024285 1.410395 48 V -0.018975 1.164394 49 V -0.005190 1.562018 50 V 0.007153 1.793144 51 V 0.008944 1.029896 52 V 0.021996 0.964302 53 V 0.023703 1.308169 54 V 0.034395 1.086364 55 V 0.040697 1.256845 56 V 0.043780 1.043953 57 V 0.066272 1.483864 58 V 0.090366 1.898667 59 V 0.108598 2.004067 60 V 0.129912 2.012060 61 V 0.162938 1.603728 62 V 0.197634 1.992369 63 V 0.215736 1.992992 64 V 0.228937 2.258940 65 V 0.310096 1.833159 66 V 0.319043 2.204296 67 V 0.332602 1.903731 68 V 0.346607 2.125302 69 V 0.361315 1.929845 70 V 0.371150 2.027602 71 V 0.382118 2.252147 72 V 0.401606 2.048169 73 V 0.406886 2.382499 74 V 0.411175 1.817982 75 V 0.416579 2.290217 76 V 0.425260 2.029104 77 V 0.436419 1.995862 78 V 0.444643 2.509057 79 V 0.448637 1.922033 80 V 0.459345 1.972948 81 V 0.503341 2.205597 82 V 0.510884 2.648645 83 V 0.521540 2.099166 84 V 0.524908 2.409089 85 V 0.567519 2.120246 86 V 0.600478 2.354238 87 V 0.627669 2.168633 88 V 0.640259 2.525565 89 V 0.669867 2.791961 90 V 0.683398 2.682648 91 V 0.691940 2.637736 92 V 0.692156 2.667023 93 V 0.698932 2.566620 94 V 0.717209 2.573954 95 V 0.721509 2.588172 96 V 0.732395 2.567338 97 V 0.746670 2.505624 98 V 0.765756 2.605467 99 V 0.793153 2.272436 100 V 0.801470 2.565190 101 V 0.816648 2.512625 102 V 0.822273 2.524981 103 V 0.827379 2.401164 104 V 0.829307 3.312318 105 V 0.874411 2.410719 106 V 0.895703 3.366272 107 V 0.897940 2.667454 108 V 0.930801 2.302837 109 V 0.995408 2.317989 110 V 1.019253 2.468412 111 V 1.050100 2.490691 112 V 1.069327 2.441919 113 V 1.072846 2.400039 114 V 1.119744 2.619417 115 V 1.132306 2.502299 116 V 1.166555 2.731071 117 V 1.203506 2.565796 118 V 1.204764 2.869385 119 V 1.215733 2.558083 120 V 1.230320 2.587124 121 V 1.283730 2.607834 122 V 1.287520 2.636254 123 V 1.297696 3.031813 124 V 1.332277 2.689541 125 V 1.335228 2.685784 126 V 1.377847 2.668673 127 V 1.433756 3.040760 128 V 1.442262 2.778728 129 V 1.530331 3.048902 130 V 1.582181 3.006385 131 V 1.619750 3.150627 132 V 1.641913 3.140597 133 V 1.703387 3.051530 134 V 1.704058 3.268223 135 V 1.728179 3.267609 136 V 1.740731 3.144197 137 V 1.752764 3.456317 138 V 1.798534 3.532640 139 V 1.805431 3.525538 140 V 1.815239 3.654786 141 V 1.823552 3.200829 142 V 1.870578 3.743702 143 V 1.895315 3.667271 144 V 1.913974 3.762783 145 V 1.918745 3.343080 146 V 1.949712 3.346396 147 V 1.960791 3.602578 148 V 1.976652 3.630769 149 V 1.996498 3.392592 150 V 2.045758 3.741003 151 V 2.068405 3.542306 152 V 2.098622 3.592995 153 V 2.099142 3.679933 154 V 2.102690 3.701169 155 V 2.145831 3.889817 156 V 2.154142 3.574329 157 V 2.163877 3.585657 158 V 2.194071 3.845854 159 V 2.234416 3.686530 160 V 2.329173 4.017776 161 V 2.347654 3.798158 162 V 2.382774 4.237780 163 V 2.416190 3.873829 164 V 2.476545 4.284748 165 V 2.500091 3.961735 166 V 2.518840 4.338603 167 V 2.533692 4.546334 168 V 2.602000 4.617223 169 V 2.627780 4.608595 170 V 2.670229 4.579359 171 V 2.743344 4.761698 172 V 2.788505 4.802058 173 V 2.824585 4.855259 174 V 2.953476 4.912640 175 V 3.071658 5.125950 176 V 3.252726 5.292301 177 V 3.805917 10.562889 178 V 3.873750 10.345760 179 V 3.925960 10.320102 180 V 3.959799 10.202066 181 V 4.021422 10.440652 182 V 4.090095 10.109301 183 V 4.112795 10.418571 184 V 4.155243 10.221571 185 V 4.219996 10.695158 186 V 4.342120 10.625142 187 V 4.597031 10.589751 Total kinetic energy from orbitals= 4.950660993647D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/513725/Gau-15291.EIn" output file "/scratch/webmo-13362/513725/Gau-15291.EOu" message file "/scratch/webmo-13362/513725/Gau-15291.EMs" fchk file "/scratch/webmo-13362/513725/Gau-15291.EFC" mat. el file "/scratch/webmo-13362/513725/Gau-15291.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/513725/Gau-15291.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 66 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 66 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 66 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 165 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 165 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 165 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 198 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 22 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 44 to matrix element file. Write BOND TYPES from file 0 offset 0 length 44 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 22 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 22 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 22 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 22 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 22 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 88 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 22 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 22 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 22 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 22 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 22 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 22 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 22 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 66 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 66 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 17578 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 17578 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 17578 length 17578 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 17578 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 34969 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 52734 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 187 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 34969 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 17578 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 17578 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 17578 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 17578 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C9H11O2(+1) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.37470 2 C 1 s Val( 2s) 1.12715 -0.36302 3 C 1 s Ryd( 3s) 0.00115 1.01374 4 C 1 s Ryd( 4s) 0.00002 4.08316 5 C 1 px Val( 2p) 0.95171 -0.21600 6 C 1 px Ryd( 3p) 0.00258 0.57314 7 C 1 py Val( 2p) 1.00252 -0.21129 8 C 1 py Ryd( 3p) 0.00290 0.46189 9 C 1 pz Val( 2p) 1.23977 -0.23390 10 C 1 pz Ryd( 3p) 0.00027 0.46836 11 C 1 dxy Ryd( 3d) 0.00202 2.09629 12 C 1 dxz Ryd( 3d) 0.00047 1.63862 13 C 1 dyz Ryd( 3d) 0.00188 2.02086 14 C 1 dx2y2 Ryd( 3d) 0.00083 1.81047 15 C 1 dz2 Ryd( 3d) 0.00134 1.96989 16 O 2 s Cor( 1s) 2.00000 -19.34800 17 O 2 s Val( 2s) 1.58594 -0.85688 18 O 2 s Ryd( 3s) 0.00085 2.15125 19 O 2 s Ryd( 4s) 0.00004 3.43012 20 O 2 px Val( 2p) 1.39857 -0.44646 21 O 2 px Ryd( 3p) 0.00076 1.27053 22 O 2 py Val( 2p) 1.72378 -0.47225 23 O 2 py Ryd( 3p) 0.00267 1.14856 24 O 2 pz Val( 2p) 1.73553 -0.46273 25 O 2 pz Ryd( 3p) 0.00200 0.91105 26 O 2 dxy Ryd( 3d) 0.00239 2.29054 27 O 2 dxz Ryd( 3d) 0.00083 1.81506 28 O 2 dyz Ryd( 3d) 0.00175 1.69715 29 O 2 dx2y2 Ryd( 3d) 0.00214 2.18825 30 O 2 dz2 Ryd( 3d) 0.00153 2.00204 31 C 3 s Cor( 1s) 2.00000 -10.43232 32 C 3 s Val( 2s) 0.84876 -0.24718 33 C 3 s Ryd( 3s) 0.00159 1.05616 34 C 3 s Ryd( 4s) 0.00014 3.77179 35 C 3 px Val( 2p) 0.78194 -0.14229 36 C 3 px Ryd( 3p) 0.00679 0.81997 37 C 3 py Val( 2p) 1.05825 -0.16979 38 C 3 py Ryd( 3p) 0.00566 0.81317 39 C 3 pz Val( 2p) 0.85024 -0.27534 40 C 3 pz Ryd( 3p) 0.00040 0.49136 41 C 3 dxy Ryd( 3d) 0.00172 2.37751 42 C 3 dxz Ryd( 3d) 0.00206 1.83304 43 C 3 dyz Ryd( 3d) 0.00077 1.76374 44 C 3 dx2y2 Ryd( 3d) 0.00166 2.28474 45 C 3 dz2 Ryd( 3d) 0.00052 2.17863 46 C 4 s Cor( 1s) 2.00000 -10.35299 47 C 4 s Val( 2s) 0.97386 -0.25955 48 C 4 s Ryd( 3s) 0.00073 1.05616 49 C 4 s Ryd( 4s) 0.00006 3.92681 50 C 4 px Val( 2p) 1.13620 -0.18575 51 C 4 px Ryd( 3p) 0.00376 0.79078 52 C 4 py Val( 2p) 1.14288 -0.19394 53 C 4 py Ryd( 3p) 0.00429 0.85312 54 C 4 pz Val( 2p) 1.05278 -0.26935 55 C 4 pz Ryd( 3p) 0.00076 0.47923 56 C 4 dxy Ryd( 3d) 0.00095 2.20187 57 C 4 dxz Ryd( 3d) 0.00045 1.71984 58 C 4 dyz Ryd( 3d) 0.00036 1.69011 59 C 4 dx2y2 Ryd( 3d) 0.00086 2.26944 60 C 4 dz2 Ryd( 3d) 0.00079 2.11421 61 C 5 s Cor( 1s) 2.00000 -10.37467 62 C 5 s Val( 2s) 0.96654 -0.26061 63 C 5 s Ryd( 3s) 0.00062 1.15810 64 C 5 s Ryd( 4s) 0.00005 3.82242 65 C 5 px Val( 2p) 1.06837 -0.16818 66 C 5 px Ryd( 3p) 0.00364 0.63990 67 C 5 py Val( 2p) 1.17738 -0.20681 68 C 5 py Ryd( 3p) 0.00497 0.95050 69 C 5 pz Val( 2p) 0.89078 -0.26945 70 C 5 pz Ryd( 3p) 0.00034 0.46206 71 C 5 dxy Ryd( 3d) 0.00095 2.19543 72 C 5 dxz Ryd( 3d) 0.00076 1.76338 73 C 5 dyz Ryd( 3d) 0.00030 1.63871 74 C 5 dx2y2 Ryd( 3d) 0.00089 2.25405 75 C 5 dz2 Ryd( 3d) 0.00074 2.10404 76 C 6 s Cor( 1s) 2.00000 -10.36968 77 C 6 s Val( 2s) 0.89756 -0.23992 78 C 6 s Ryd( 3s) 0.00052 0.86927 79 C 6 s Ryd( 4s) 0.00010 4.08465 80 C 6 px Val( 2p) 1.08143 -0.19764 81 C 6 px Ryd( 3p) 0.00535 1.05487 82 C 6 py Val( 2p) 1.10861 -0.19175 83 C 6 py Ryd( 3p) 0.00462 0.94555 84 C 6 pz Val( 2p) 1.10305 -0.27765 85 C 6 pz Ryd( 3p) 0.00078 0.53111 86 C 6 dxy Ryd( 3d) 0.00064 2.34263 87 C 6 dxz Ryd( 3d) 0.00041 1.75080 88 C 6 dyz Ryd( 3d) 0.00063 1.74833 89 C 6 dx2y2 Ryd( 3d) 0.00086 2.32371 90 C 6 dz2 Ryd( 3d) 0.00053 2.14101 91 C 7 s Cor( 1s) 2.00000 -10.36431 92 C 7 s Val( 2s) 0.96900 -0.25121 93 C 7 s Ryd( 3s) 0.00055 1.15154 94 C 7 s Ryd( 4s) 0.00005 3.84349 95 C 7 px Val( 2p) 1.13264 -0.17727 96 C 7 px Ryd( 3p) 0.00490 0.77770 97 C 7 py Val( 2p) 1.12014 -0.18065 98 C 7 py Ryd( 3p) 0.00441 0.82051 99 C 7 pz Val( 2p) 0.90292 -0.26111 100 C 7 pz Ryd( 3p) 0.00055 0.47282 101 C 7 dxy Ryd( 3d) 0.00102 2.21204 102 C 7 dxz Ryd( 3d) 0.00068 1.73039 103 C 7 dyz Ryd( 3d) 0.00033 1.68946 104 C 7 dx2y2 Ryd( 3d) 0.00081 2.24868 105 C 7 dz2 Ryd( 3d) 0.00074 2.11629 106 C 8 s Cor( 1s) 2.00000 -10.34812 107 C 8 s Val( 2s) 0.98028 -0.25532 108 C 8 s Ryd( 3s) 0.00087 1.06882 109 C 8 s Ryd( 4s) 0.00006 3.92904 110 C 8 px Val( 2p) 1.07424 -0.15928 111 C 8 px Ryd( 3p) 0.00521 0.64602 112 C 8 py Val( 2p) 1.18838 -0.20060 113 C 8 py Ryd( 3p) 0.00499 0.94165 114 C 8 pz Val( 2p) 1.00100 -0.25907 115 C 8 pz Ryd( 3p) 0.00060 0.47872 116 C 8 dxy Ryd( 3d) 0.00108 2.21710 117 C 8 dxz Ryd( 3d) 0.00045 1.77289 118 C 8 dyz Ryd( 3d) 0.00045 1.65151 119 C 8 dx2y2 Ryd( 3d) 0.00073 2.22615 120 C 8 dz2 Ryd( 3d) 0.00077 2.11574 121 H 9 s Val( 1s) 0.71666 -0.01186 122 H 9 s Ryd( 2s) 0.00093 0.45313 123 H 10 s Val( 1s) 0.72463 -0.02292 124 H 10 s Ryd( 2s) 0.00103 0.45050 125 C 11 s Cor( 1s) 2.00000 -10.46583 126 C 11 s Val( 2s) 0.93919 -0.32071 127 C 11 s Ryd( 3s) 0.00369 0.94890 128 C 11 s Ryd( 4s) 0.00019 3.57048 129 C 11 px Val( 2p) 0.91412 -0.17766 130 C 11 px Ryd( 3p) 0.00228 0.55345 131 C 11 py Val( 2p) 0.99441 -0.21739 132 C 11 py Ryd( 3p) 0.00670 0.78540 133 C 11 pz Val( 2p) 0.75335 -0.31221 134 C 11 pz Ryd( 3p) 0.00103 0.40024 135 C 11 dxy Ryd( 3d) 0.00201 2.20890 136 C 11 dxz Ryd( 3d) 0.00175 1.77185 137 C 11 dyz Ryd( 3d) 0.00078 1.65767 138 C 11 dx2y2 Ryd( 3d) 0.00192 2.26626 139 C 11 dz2 Ryd( 3d) 0.00068 2.05415 140 O 12 s Cor( 1s) 2.00000 -19.39412 141 O 12 s Val( 2s) 1.58948 -0.90624 142 O 12 s Ryd( 3s) 0.00090 1.77661 143 O 12 s Ryd( 4s) 0.00005 3.48134 144 O 12 px Val( 2p) 1.41605 -0.48577 145 O 12 px Ryd( 3p) 0.00094 1.32488 146 O 12 py Val( 2p) 1.74079 -0.52177 147 O 12 py Ryd( 3p) 0.00273 1.00832 148 O 12 pz Val( 2p) 1.67613 -0.50424 149 O 12 pz Ryd( 3p) 0.00172 0.82677 150 O 12 dxy Ryd( 3d) 0.00284 2.30608 151 O 12 dxz Ryd( 3d) 0.00036 1.74631 152 O 12 dyz Ryd( 3d) 0.00264 1.68577 153 O 12 dx2y2 Ryd( 3d) 0.00179 2.05761 154 O 12 dz2 Ryd( 3d) 0.00156 1.94596 155 C 13 s Cor( 1s) 1.99999 -10.40324 156 C 13 s Val( 2s) 1.13901 -0.39519 157 C 13 s Ryd( 3s) 0.00105 0.97574 158 C 13 s Ryd( 4s) 0.00002 4.05738 159 C 13 px Val( 2p) 0.68686 -0.22010 160 C 13 px Ryd( 3p) 0.00232 0.41597 161 C 13 py Val( 2p) 1.21553 -0.25776 162 C 13 py Ryd( 3p) 0.00223 0.44330 163 C 13 pz Val( 2p) 1.26364 -0.26298 164 C 13 pz Ryd( 3p) 0.00032 0.43822 165 C 13 dxy Ryd( 3d) 0.00070 1.80618 166 C 13 dxz Ryd( 3d) 0.00126 1.82206 167 C 13 dyz Ryd( 3d) 0.00089 1.79199 168 C 13 dx2y2 Ryd( 3d) 0.00196 2.03669 169 C 13 dz2 Ryd( 3d) 0.00152 1.94441 170 H 14 s Val( 1s) 0.74345 -0.04555 171 H 14 s Ryd( 2s) 0.00054 0.46934 172 H 15 s Val( 1s) 0.74346 -0.04557 173 H 15 s Ryd( 2s) 0.00054 0.46935 174 H 16 s Val( 1s) 0.77445 -0.07726 175 H 16 s Ryd( 2s) 0.00082 0.51697 176 H 17 s Val( 1s) 0.77455 -0.10432 177 H 17 s Ryd( 2s) 0.00154 0.45817 178 H 18 s Val( 1s) 0.73635 -0.04328 179 H 18 s Ryd( 2s) 0.00087 0.43795 180 H 19 s Val( 1s) 0.72789 -0.02972 181 H 19 s Ryd( 2s) 0.00067 0.49590 182 H 20 s Val( 1s) 0.73983 -0.01260 183 H 20 s Ryd( 2s) 0.00028 0.48535 184 H 21 s Val( 1s) 0.77012 -0.04748 185 H 21 s Ryd( 2s) 0.00106 0.52778 186 H 22 s Val( 1s) 0.77009 -0.04745 187 H 22 s Ryd( 2s) 0.00106 0.52767 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.33459 1.99999 4.32114 0.01345 6.33459 O 2 -0.45878 2.00000 6.44382 0.01497 8.45878 C 3 0.43951 2.00000 3.53919 0.02131 5.56049 C 4 -0.31874 2.00000 4.30573 0.01301 6.31874 C 5 -0.11630 2.00000 4.10306 0.01325 6.11630 C 6 -0.20510 2.00000 4.19066 0.01444 6.20510 C 7 -0.13872 2.00000 4.12470 0.01403 6.13872 C 8 -0.25910 2.00000 4.24390 0.01520 6.25910 H 9 0.28241 0.00000 0.71666 0.00093 0.71759 H 10 0.27433 0.00000 0.72463 0.00103 0.72567 C 11 0.37791 2.00000 3.60107 0.02103 5.62209 O 12 -0.43796 2.00000 6.42245 0.01551 8.43796 C 13 -0.31732 1.99999 4.30504 0.01228 6.31732 H 14 0.25601 0.00000 0.74345 0.00054 0.74399 H 15 0.25600 0.00000 0.74346 0.00054 0.74400 H 16 0.22473 0.00000 0.77445 0.00082 0.77527 H 17 0.22390 0.00000 0.77455 0.00154 0.77610 H 18 0.26279 0.00000 0.73635 0.00087 0.73721 H 19 0.27143 0.00000 0.72789 0.00067 0.72857 H 20 0.25989 0.00000 0.73983 0.00028 0.74011 H 21 0.22882 0.00000 0.77012 0.00106 0.77118 H 22 0.22885 0.00000 0.77009 0.00106 0.77115 ==================================================================== * Total * 1.00000 21.99996 57.82223 0.17782 80.00000 Natural Population --------------------------------------------------------- Core 21.99996 ( 99.9998% of 22) Valence 57.82223 ( 99.6935% of 58) Natural Minimal Basis 79.82218 ( 99.7777% of 80) Natural Rydberg Basis 0.17782 ( 0.2223% of 80) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.13)2p( 3.19)3p( 0.01)3d( 0.01) O 2 [core]2s( 1.59)2p( 4.86)3p( 0.01)3d( 0.01) C 3 [core]2s( 0.85)2p( 2.69)3p( 0.01)3d( 0.01) C 4 [core]2s( 0.97)2p( 3.33)3p( 0.01) C 5 [core]2s( 0.97)2p( 3.14)3p( 0.01) C 6 [core]2s( 0.90)2p( 3.29)3p( 0.01) C 7 [core]2s( 0.97)2p( 3.16)3p( 0.01) C 8 [core]2s( 0.98)2p( 3.26)3p( 0.01) H 9 1s( 0.72) H 10 1s( 0.72) C 11 [core]2s( 0.94)2p( 2.66)3p( 0.01)3d( 0.01) O 12 [core]2s( 1.59)2p( 4.83)3p( 0.01)3d( 0.01) C 13 [core]2s( 1.14)2p( 3.17)3d( 0.01) H 14 1s( 0.74) H 15 1s( 0.74) H 16 1s( 0.77) H 17 1s( 0.77) H 18 1s( 0.74) H 19 1s( 0.73) H 20 1s( 0.74) H 21 1s( 0.77) H 22 1s( 0.77) 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 76.70460 3.29540 11 24 0 5 3 4 2 2 1.77 76.70460 3.29540 11 24 0 5 3 4 3 2 1.73 77.20603 2.79397 11 24 0 5 2 4 4 2 1.72 77.87296 2.12704 11 25 0 4 1 4 5 2 1.71 77.87296 2.12704 11 25 0 4 1 4 6 2 1.67 77.57350 2.42650 11 24 0 5 1 4 7 2 1.57 78.04271 1.95729 11 25 0 4 0 4 8 2 1.52 78.04271 1.95729 11 25 0 4 0 4 9 2 1.51 78.04271 1.95729 11 25 0 4 0 4 10 2 1.57 78.04271 1.95729 11 25 0 4 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 21.99996 (100.000% of 22) Valence Lewis 56.04275 ( 96.625% of 58) ================== ============================= Total Lewis 78.04271 ( 97.553% of 80) ----------------------------------------------------- Valence non-Lewis 1.84991 ( 2.312% of 80) Rydberg non-Lewis 0.10738 ( 0.134% of 80) ================== ============================= Total non-Lewis 1.95729 ( 2.447% of 80) ------------------------------------------------------- (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) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) 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 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) O 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 1) C 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.96304) LP ( 1) O 2 s( 36.24%)p 1.76( 63.67%)d 0.00( 0.09%) 0.0000 0.6020 0.0042 0.0013 -0.2293 -0.0015 -0.7642 0.0046 -0.0001 0.0000 -0.0172 0.0000 0.0000 0.0215 0.0121 13. (1.73785) LP ( 2) O 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0004 0.0000 -0.9993 -0.0012 0.0000 -0.0193 -0.0310 0.0000 0.0000 14. (1.96229) LP ( 1) O 12 s( 34.66%)p 1.88( 65.25%)d 0.00( 0.09%) 0.0000 0.5887 0.0075 0.0016 -0.1629 0.0059 -0.7911 0.0039 0.0000 0.0000 -0.0077 0.0000 0.0000 0.0264 0.0120 15. (1.67880) LP ( 2) O 12 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.9992 -0.0038 0.0000 0.0050 -0.0394 0.0000 0.0000 16. (1.99112) BD ( 1) C 1- O 2 ( 29.85%) 0.5464* C 1 s( 18.24%)p 4.47( 81.50%)d 0.01( 0.26%) 0.0000 0.4260 -0.0306 0.0011 0.6803 0.0133 -0.5911 -0.0508 -0.0005 0.0000 -0.0433 0.0000 0.0000 0.0086 -0.0260 ( 70.15%) 0.8375* O 2 s( 28.24%)p 2.54( 71.64%)d 0.00( 0.12%) 0.0000 0.5314 -0.0031 0.0004 -0.5988 -0.0129 0.5978 -0.0154 0.0005 0.0000 -0.0221 0.0000 0.0000 -0.0185 -0.0204 17. (1.99117) BD ( 1) C 1- H 20 ( 63.02%) 0.7938* C 1 s( 27.10%)p 2.69( 72.81%)d 0.00( 0.09%) 0.0000 0.5205 -0.0059 0.0003 -0.7211 0.0132 -0.4560 0.0069 0.0007 0.0000 0.0258 0.0000 0.0000 0.0082 -0.0140 ( 36.98%) 0.6081* H 20 s(100.00%) 1.0000 0.0006 18. (1.99362) BD ( 1) C 1- H 21 ( 61.76%) 0.7859* C 1 s( 27.37%)p 2.65( 72.54%)d 0.00( 0.10%) 0.0000 0.5230 0.0095 -0.0003 0.0815 -0.0218 0.4681 -0.0006 0.7065 0.0003 0.0045 0.0054 0.0243 -0.0078 0.0169 ( 38.24%) 0.6184* H 21 s(100.00%) 1.0000 0.0025 19. (1.99361) BD ( 1) C 1- H 22 ( 61.76%) 0.7859* C 1 s( 27.36%)p 2.65( 72.54%)d 0.00( 0.10%) 0.0000 0.5230 0.0095 -0.0003 0.0803 -0.0218 0.4678 -0.0006 -0.7068 -0.0003 0.0044 -0.0053 -0.0243 -0.0078 0.0169 ( 38.24%) 0.6184* H 22 s(100.00%) 1.0000 0.0025 20. (1.99360) BD ( 1) O 2- C 3 ( 67.43%) 0.8211* O 2 s( 35.47%)p 1.81( 64.37%)d 0.00( 0.16%) 0.0000 0.5955 -0.0049 -0.0025 0.7659 0.0053 0.2388 -0.0014 0.0001 0.0000 0.0275 0.0000 0.0000 0.0197 -0.0218 ( 32.57%) 0.5707* C 3 s( 26.62%)p 2.75( 73.19%)d 0.01( 0.19%) 0.0000 0.5150 -0.0302 0.0038 -0.8331 -0.0354 -0.1889 -0.0292 0.0000 0.0000 0.0177 0.0000 0.0000 0.0343 -0.0213 21. (1.98280) BD ( 1) C 3- C 4 ( 50.27%) 0.7090* C 3 s( 37.55%)p 1.66( 62.40%)d 0.00( 0.05%) 0.0000 0.6127 0.0114 -0.0005 0.2057 -0.0089 0.7626 -0.0026 0.0000 0.0000 0.0099 0.0000 0.0000 -0.0173 -0.0106 ( 49.73%) 0.7052* C 4 s( 32.95%)p 2.03( 66.97%)d 0.00( 0.08%) 0.0000 0.5740 -0.0034 -0.0023 -0.2947 -0.0267 -0.7630 0.0006 0.0001 0.0000 0.0126 0.0000 0.0000 -0.0179 -0.0171 22. (1.97628) BD ( 1) C 3- C 8 ( 50.88%) 0.7133* C 3 s( 35.62%)p 1.81( 64.33%)d 0.00( 0.05%) 0.0000 0.5968 0.0048 -0.0010 0.5103 -0.0360 -0.6177 -0.0081 0.0000 0.0000 -0.0193 0.0000 0.0000 -0.0064 -0.0108 ( 49.12%) 0.7009* C 8 s( 32.68%)p 2.06( 67.24%)d 0.00( 0.08%) 0.0000 0.5716 -0.0068 -0.0016 -0.5435 -0.0303 0.6132 -0.0087 0.0000 0.0000 -0.0212 0.0000 0.0000 -0.0053 -0.0172 23. (1.97859) BD ( 1) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 36.48%)p 1.74( 63.45%)d 0.00( 0.07%) 0.0000 0.6038 -0.0153 0.0001 0.7811 0.0126 0.1522 0.0335 0.0000 0.0000 0.0029 0.0000 0.0000 0.0196 -0.0165 ( 50.00%) 0.7071* C 5 s( 36.52%)p 1.74( 63.42%)d 0.00( 0.06%) 0.0000 0.6042 -0.0131 0.0003 -0.7845 -0.0210 -0.1320 0.0298 0.0000 0.0000 0.0099 0.0000 0.0000 0.0171 -0.0157 24. (1.72028) BD ( 2) C 4- C 5 ( 55.42%) 0.7445* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9997 -0.0057 0.0000 0.0199 -0.0113 0.0000 0.0000 ( 44.58%) 0.6677* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9997 -0.0035 0.0000 -0.0216 -0.0133 0.0000 0.0000 25. (1.97836) BD ( 1) C 4- H 19 ( 63.59%) 0.7974* C 4 s( 30.49%)p 2.28( 69.44%)d 0.00( 0.07%) 0.0000 0.5520 0.0140 0.0019 -0.5490 0.0178 0.6267 -0.0032 -0.0001 0.0000 -0.0204 0.0000 0.0000 -0.0026 -0.0155 ( 36.41%) 0.6034* H 19 s(100.00%) 1.0000 0.0014 26. (1.97388) BD ( 1) C 5- C 6 ( 48.40%) 0.6957* C 5 s( 33.96%)p 1.94( 65.97%)d 0.00( 0.07%) 0.0000 0.5827 -0.0040 -0.0024 0.5493 0.0170 -0.5980 0.0082 0.0000 0.0000 -0.0198 0.0000 0.0000 -0.0044 -0.0161 ( 51.60%) 0.7183* C 6 s( 33.25%)p 2.01( 66.70%)d 0.00( 0.05%) 0.0000 0.5766 0.0019 0.0001 -0.5362 0.0096 0.6160 0.0053 0.0000 0.0000 -0.0153 0.0000 0.0000 -0.0046 -0.0144 27. (1.98110) BD ( 1) C 5- H 18 ( 63.20%) 0.7950* C 5 s( 29.44%)p 2.39( 70.49%)d 0.00( 0.07%) 0.0000 0.5424 0.0137 0.0016 0.2848 -0.0160 0.7895 -0.0115 -0.0001 0.0000 0.0143 0.0000 0.0000 -0.0170 -0.0157 ( 36.80%) 0.6066* H 18 s(100.00%) 1.0000 0.0020 28. (1.97457) BD ( 1) C 6- C 7 ( 51.98%) 0.7209* C 6 s( 33.78%)p 1.96( 66.18%)d 0.00( 0.04%) 0.0000 0.5812 0.0049 -0.0002 -0.2600 0.0124 -0.7707 -0.0015 0.0000 0.0000 0.0087 0.0000 0.0000 -0.0129 -0.0136 ( 48.02%) 0.6930* C 7 s( 33.21%)p 2.01( 66.73%)d 0.00( 0.07%) 0.0000 0.5762 -0.0051 -0.0020 0.2961 0.0214 0.7610 -0.0020 0.0000 0.0000 0.0113 0.0000 0.0000 -0.0170 -0.0162 29. (1.98023) BD ( 1) C 6- C 11 ( 51.13%) 0.7150* C 6 s( 32.89%)p 2.04( 67.05%)d 0.00( 0.06%) 0.0000 0.5734 -0.0084 0.0004 0.8027 0.0071 0.1618 0.0025 0.0000 0.0000 0.0080 0.0000 0.0000 0.0180 -0.0138 ( 48.87%) 0.6991* C 11 s( 40.24%)p 1.48( 59.69%)d 0.00( 0.06%) 0.0000 0.6343 -0.0047 -0.0056 -0.7465 0.0100 -0.1988 0.0010 0.0000 0.0000 0.0146 0.0000 0.0000 0.0167 -0.0116 30. (1.57239) BD ( 2) C 6- C 11 ( 63.58%) 0.7974* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0021 0.0000 0.0118 0.0052 0.0000 0.0000 ( 36.42%) 0.6035* C 11 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9995 -0.0095 0.0000 -0.0272 -0.0111 0.0000 0.0000 31. (1.98009) BD ( 1) C 7- C 8 ( 50.14%) 0.7081* C 7 s( 36.68%)p 1.72( 63.25%)d 0.00( 0.07%) 0.0000 0.6055 -0.0119 -0.0001 -0.7792 -0.0086 -0.1552 -0.0359 0.0000 0.0000 0.0036 0.0000 0.0000 0.0198 -0.0159 ( 49.86%) 0.7061* C 8 s( 36.74%)p 1.72( 63.19%)d 0.00( 0.07%) 0.0000 0.6060 -0.0142 -0.0002 0.7833 0.0226 0.1300 -0.0307 0.0000 0.0000 0.0110 0.0000 0.0000 0.0170 -0.0159 32. (1.73266) BD ( 2) C 7- C 8 ( 46.85%) 0.6845* C 7 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0072 0.0000 -0.0255 0.0059 0.0000 0.0000 ( 53.15%) 0.7290* C 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0087 0.0000 0.0171 0.0184 0.0000 0.0000 33. (1.98081) BD ( 1) C 7- H 10 ( 63.79%) 0.7987* C 7 s( 30.03%)p 2.33( 69.90%)d 0.00( 0.07%) 0.0000 0.5479 0.0132 0.0015 0.5509 -0.0165 -0.6287 0.0065 0.0000 0.0000 -0.0215 0.0000 0.0000 -0.0024 -0.0153 ( 36.21%) 0.6017* H 10 s(100.00%) 1.0000 0.0023 34. (1.97868) BD ( 1) C 8- H 9 ( 64.14%) 0.8009* C 8 s( 30.52%)p 2.27( 69.41%)d 0.00( 0.06%) 0.0000 0.5523 0.0156 0.0016 -0.2979 0.0112 -0.7779 0.0136 0.0000 0.0000 0.0146 0.0000 0.0000 -0.0138 -0.0152 ( 35.86%) 0.5988* H 9 s(100.00%) 1.0000 0.0022 35. (1.99380) BD ( 1) C 11- O 12 ( 31.60%) 0.5622* C 11 s( 27.09%)p 2.68( 72.68%)d 0.01( 0.23%) 0.0000 0.5179 -0.0509 0.0054 0.6006 0.0384 -0.6020 -0.0466 0.0001 0.0000 -0.0428 0.0000 0.0000 -0.0002 -0.0213 ( 68.40%) 0.8270* O 12 s( 36.73%)p 1.72( 63.09%)d 0.00( 0.18%) 0.0000 0.6060 -0.0100 -0.0028 -0.5580 -0.0071 0.5653 0.0024 -0.0001 0.0000 -0.0338 0.0000 0.0000 -0.0109 -0.0224 36. (1.98804) BD ( 1) C 11- H 17 ( 61.82%) 0.7863* C 11 s( 32.77%)p 2.05( 67.14%)d 0.00( 0.09%) 0.0000 0.5718 0.0269 0.0028 0.2807 -0.0114 0.7696 -0.0172 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0206 -0.0144 ( 38.18%) 0.6179* H 17 s(100.00%) 1.0000 0.0055 37. (1.98961) BD ( 1) O 12- C 13 ( 71.42%) 0.8451* O 12 s( 28.56%)p 2.50( 71.32%)d 0.00( 0.12%) 0.0000 0.5344 -0.0019 0.0006 0.8124 -0.0001 0.2300 -0.0192 0.0003 0.0000 0.0267 0.0000 0.0000 0.0086 -0.0201 ( 28.58%) 0.5346* C 13 s( 17.20%)p 4.80( 82.53%)d 0.02( 0.27%) 0.0000 0.4134 -0.0328 0.0012 -0.8856 -0.0370 -0.1966 -0.0322 -0.0003 0.0000 0.0163 0.0000 0.0000 0.0416 -0.0267 38. (1.98938) BD ( 1) C 13- H 14 ( 62.86%) 0.7928* C 13 s( 27.53%)p 2.63( 72.37%)d 0.00( 0.10%) 0.0000 0.5247 0.0015 -0.0001 0.3210 0.0018 -0.3485 0.0040 0.7065 -0.0074 -0.0074 0.0148 -0.0187 -0.0032 0.0178 ( 37.14%) 0.6094* H 14 s(100.00%) 1.0000 0.0013 39. (1.98938) BD ( 1) C 13- H 15 ( 62.86%) 0.7928* C 13 s( 27.53%)p 2.63( 72.37%)d 0.00( 0.10%) 0.0000 0.5247 0.0015 -0.0001 0.3213 0.0018 -0.3477 0.0039 -0.7068 0.0074 -0.0074 -0.0148 0.0187 -0.0031 0.0179 ( 37.14%) 0.6094* H 15 s(100.00%) 1.0000 0.0013 40. (1.99672) BD ( 1) C 13- H 16 ( 61.53%) 0.7844* C 13 s( 27.84%)p 2.59( 72.06%)d 0.00( 0.10%) 0.0000 0.5275 0.0102 0.0000 0.0563 0.0229 0.8467 -0.0062 0.0005 0.0000 0.0006 0.0000 0.0000 -0.0280 -0.0157 ( 38.47%) 0.6203* H 16 s(100.00%) 1.0000 0.0018 ---------------- non-Lewis ---------------------------------------------------- 41. (0.85031) LV ( 1) C 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0093 0.0000 -0.0006 -0.0001 0.0000 0.0000 42. (0.00923) BD*( 1) C 1- O 2 ( 70.15%) 0.8375* C 1 s( 18.24%)p 4.47( 81.50%)d 0.01( 0.26%) 0.0000 0.4260 -0.0306 0.0011 0.6803 0.0133 -0.5911 -0.0508 -0.0005 0.0000 -0.0433 0.0000 0.0000 0.0086 -0.0260 ( 29.85%) -0.5464* O 2 s( 28.24%)p 2.54( 71.64%)d 0.00( 0.12%) 0.0000 0.5314 -0.0031 0.0004 -0.5988 -0.0129 0.5978 -0.0154 0.0005 0.0000 -0.0221 0.0000 0.0000 -0.0185 -0.0204 43. (0.00554) BD*( 1) C 1- H 20 ( 36.98%) 0.6081* C 1 s( 27.10%)p 2.69( 72.81%)d 0.00( 0.09%) 0.0000 -0.5205 0.0059 -0.0003 0.7211 -0.0132 0.4560 -0.0069 -0.0007 0.0000 -0.0258 0.0000 0.0000 -0.0082 0.0140 ( 63.02%) -0.7938* H 20 s(100.00%) -1.0000 -0.0006 44. (0.01248) BD*( 1) C 1- H 21 ( 38.24%) 0.6184* C 1 s( 27.37%)p 2.65( 72.54%)d 0.00( 0.10%) 0.0000 -0.5230 -0.0095 0.0003 -0.0815 0.0218 -0.4681 0.0006 -0.7065 -0.0003 -0.0045 -0.0054 -0.0243 0.0078 -0.0169 ( 61.76%) -0.7859* H 21 s(100.00%) -1.0000 -0.0025 45. (0.01248) BD*( 1) C 1- H 22 ( 38.24%) 0.6184* C 1 s( 27.36%)p 2.65( 72.54%)d 0.00( 0.10%) 0.0000 -0.5230 -0.0095 0.0003 -0.0803 0.0218 -0.4678 0.0006 0.7068 0.0003 -0.0044 0.0053 0.0243 0.0078 -0.0169 ( 61.76%) -0.7859* H 22 s(100.00%) -1.0000 -0.0025 46. (0.02416) BD*( 1) O 2- C 3 ( 32.57%) 0.5707* O 2 s( 35.47%)p 1.81( 64.37%)d 0.00( 0.16%) 0.0000 -0.5955 0.0049 0.0025 -0.7659 -0.0053 -0.2388 0.0014 -0.0001 0.0000 -0.0275 0.0000 0.0000 -0.0197 0.0218 ( 67.43%) -0.8211* C 3 s( 26.62%)p 2.75( 73.19%)d 0.01( 0.19%) 0.0000 -0.5150 0.0302 -0.0038 0.8331 0.0354 0.1889 0.0292 0.0000 0.0000 -0.0177 0.0000 0.0000 -0.0343 0.0213 47. (0.02987) BD*( 1) C 3- C 4 ( 49.73%) 0.7052* C 3 s( 37.55%)p 1.66( 62.40%)d 0.00( 0.05%) 0.0000 0.6127 0.0114 -0.0005 0.2057 -0.0089 0.7626 -0.0026 0.0000 0.0000 0.0099 0.0000 0.0000 -0.0173 -0.0106 ( 50.27%) -0.7090* C 4 s( 32.95%)p 2.03( 66.97%)d 0.00( 0.08%) 0.0000 0.5740 -0.0034 -0.0023 -0.2947 -0.0267 -0.7630 0.0006 0.0001 0.0000 0.0126 0.0000 0.0000 -0.0179 -0.0171 48. (0.02354) BD*( 1) C 3- C 8 ( 49.12%) 0.7009* C 3 s( 35.62%)p 1.81( 64.33%)d 0.00( 0.05%) 0.0000 0.5968 0.0048 -0.0010 0.5103 -0.0360 -0.6177 -0.0081 0.0000 0.0000 -0.0193 0.0000 0.0000 -0.0064 -0.0108 ( 50.88%) -0.7133* C 8 s( 32.68%)p 2.06( 67.24%)d 0.00( 0.08%) 0.0000 0.5716 -0.0068 -0.0016 -0.5435 -0.0303 0.6132 -0.0087 0.0000 0.0000 -0.0212 0.0000 0.0000 -0.0053 -0.0172 49. (0.01038) BD*( 1) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 36.48%)p 1.74( 63.45%)d 0.00( 0.07%) 0.0000 -0.6038 0.0153 -0.0001 -0.7811 -0.0126 -0.1522 -0.0335 0.0000 0.0000 -0.0029 0.0000 0.0000 -0.0196 0.0165 ( 50.00%) -0.7071* C 5 s( 36.52%)p 1.74( 63.42%)d 0.00( 0.06%) 0.0000 -0.6042 0.0131 -0.0003 0.7845 0.0210 0.1320 -0.0298 0.0000 0.0000 -0.0099 0.0000 0.0000 -0.0171 0.0157 50. (0.22404) BD*( 2) C 4- C 5 ( 44.58%) 0.6677* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.9997 0.0057 0.0000 -0.0199 0.0113 0.0000 0.0000 ( 55.42%) -0.7445* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.9997 0.0035 0.0000 0.0216 0.0133 0.0000 0.0000 51. (0.01189) BD*( 1) C 4- H 19 ( 36.41%) 0.6034* C 4 s( 30.49%)p 2.28( 69.44%)d 0.00( 0.07%) 0.0000 -0.5520 -0.0140 -0.0019 0.5490 -0.0178 -0.6267 0.0032 0.0001 0.0000 0.0204 0.0000 0.0000 0.0026 0.0155 ( 63.59%) -0.7974* H 19 s(100.00%) -1.0000 -0.0014 52. (0.02040) BD*( 1) C 5- C 6 ( 51.60%) 0.7183* C 5 s( 33.96%)p 1.94( 65.97%)d 0.00( 0.07%) 0.0000 0.5827 -0.0040 -0.0024 0.5493 0.0170 -0.5980 0.0082 0.0000 0.0000 -0.0198 0.0000 0.0000 -0.0044 -0.0161 ( 48.40%) -0.6957* C 6 s( 33.25%)p 2.01( 66.70%)d 0.00( 0.05%) 0.0000 0.5766 0.0019 0.0001 -0.5362 0.0096 0.6160 0.0053 0.0000 0.0000 -0.0153 0.0000 0.0000 -0.0046 -0.0144 53. (0.01151) BD*( 1) C 5- H 18 ( 36.80%) 0.6066* C 5 s( 29.44%)p 2.39( 70.49%)d 0.00( 0.07%) 0.0000 -0.5424 -0.0137 -0.0016 -0.2848 0.0160 -0.7895 0.0115 0.0001 0.0000 -0.0143 0.0000 0.0000 0.0170 0.0157 ( 63.20%) -0.7950* H 18 s(100.00%) -1.0000 -0.0020 54. (0.02420) BD*( 1) C 6- C 7 ( 48.02%) 0.6930* C 6 s( 33.78%)p 1.96( 66.18%)d 0.00( 0.04%) 0.0000 -0.5812 -0.0049 0.0002 0.2600 -0.0124 0.7707 0.0015 0.0000 0.0000 -0.0087 0.0000 0.0000 0.0129 0.0136 ( 51.98%) -0.7209* C 7 s( 33.21%)p 2.01( 66.73%)d 0.00( 0.07%) 0.0000 -0.5762 0.0051 0.0020 -0.2961 -0.0214 -0.7610 0.0020 0.0000 0.0000 -0.0113 0.0000 0.0000 0.0170 0.0162 55. (0.02166) BD*( 1) C 6- C 11 ( 48.87%) 0.6991* C 6 s( 32.89%)p 2.04( 67.05%)d 0.00( 0.06%) 0.0000 -0.5734 0.0084 -0.0004 -0.8027 -0.0071 -0.1618 -0.0025 0.0000 0.0000 -0.0080 0.0000 0.0000 -0.0180 0.0138 ( 51.13%) -0.7150* C 11 s( 40.24%)p 1.48( 59.69%)d 0.00( 0.06%) 0.0000 -0.6343 0.0047 0.0056 0.7465 -0.0100 0.1988 -0.0010 0.0000 0.0000 -0.0146 0.0000 0.0000 -0.0167 0.0116 56. (0.28400) BD*( 2) C 6- C 11 ( 36.42%) 0.6035* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0021 0.0000 0.0118 0.0052 0.0000 0.0000 ( 63.58%) -0.7974* C 11 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9995 -0.0095 0.0000 -0.0272 -0.0111 0.0000 0.0000 57. (0.00963) BD*( 1) C 7- C 8 ( 49.86%) 0.7061* C 7 s( 36.68%)p 1.72( 63.25%)d 0.00( 0.07%) 0.0000 -0.6055 0.0119 0.0001 0.7792 0.0086 0.1552 0.0359 0.0000 0.0000 -0.0036 0.0000 0.0000 -0.0198 0.0159 ( 50.14%) -0.7081* C 8 s( 36.74%)p 1.72( 63.19%)d 0.00( 0.07%) 0.0000 -0.6060 0.0142 0.0002 -0.7833 -0.0226 -0.1300 0.0307 0.0000 0.0000 -0.0110 0.0000 0.0000 -0.0170 0.0159 58. (0.17224) BD*( 2) C 7- C 8 ( 53.15%) 0.7290* C 7 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0072 0.0000 -0.0255 0.0059 0.0000 0.0000 ( 46.85%) -0.6845* C 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0087 0.0000 0.0171 0.0184 0.0000 0.0000 59. (0.01157) BD*( 1) C 7- H 10 ( 36.21%) 0.6017* C 7 s( 30.03%)p 2.33( 69.90%)d 0.00( 0.07%) 0.0000 -0.5479 -0.0132 -0.0015 -0.5509 0.0165 0.6287 -0.0065 0.0000 0.0000 0.0215 0.0000 0.0000 0.0024 0.0153 ( 63.79%) -0.7987* H 10 s(100.00%) -1.0000 -0.0023 60. (0.01115) BD*( 1) C 8- H 9 ( 35.86%) 0.5988* C 8 s( 30.52%)p 2.27( 69.41%)d 0.00( 0.06%) 0.0000 -0.5523 -0.0156 -0.0016 0.2979 -0.0112 0.7779 -0.0136 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0138 0.0152 ( 64.14%) -0.8009* H 9 s(100.00%) -1.0000 -0.0022 61. (0.01236) BD*( 1) C 11- O 12 ( 68.40%) 0.8270* C 11 s( 27.09%)p 2.68( 72.68%)d 0.01( 0.23%) 0.0000 0.5179 -0.0509 0.0054 0.6006 0.0384 -0.6020 -0.0466 0.0001 0.0000 -0.0428 0.0000 0.0000 -0.0002 -0.0213 ( 31.60%) -0.5622* O 12 s( 36.73%)p 1.72( 63.09%)d 0.00( 0.18%) 0.0000 0.6060 -0.0100 -0.0028 -0.5580 -0.0071 0.5653 0.0024 -0.0001 0.0000 -0.0338 0.0000 0.0000 -0.0109 -0.0224 62. (0.02516) BD*( 1) C 11- H 17 ( 38.18%) 0.6179* C 11 s( 32.77%)p 2.05( 67.14%)d 0.00( 0.09%) 0.0000 -0.5718 -0.0269 -0.0028 -0.2807 0.0114 -0.7696 0.0172 0.0000 0.0000 -0.0166 0.0000 0.0000 0.0206 0.0144 ( 61.82%) -0.7863* H 17 s(100.00%) -1.0000 -0.0055 63. (0.00748) BD*( 1) O 12- C 13 ( 28.58%) 0.5346* O 12 s( 28.56%)p 2.50( 71.32%)d 0.00( 0.12%) 0.0000 -0.5344 0.0019 -0.0006 -0.8124 0.0001 -0.2300 0.0192 -0.0003 0.0000 -0.0267 0.0000 0.0000 -0.0086 0.0201 ( 71.42%) -0.8451* C 13 s( 17.20%)p 4.80( 82.53%)d 0.02( 0.27%) 0.0000 -0.4134 0.0328 -0.0012 0.8856 0.0370 0.1966 0.0322 0.0003 0.0000 -0.0163 0.0000 0.0000 -0.0416 0.0267 64. (0.00726) BD*( 1) C 13- H 14 ( 37.14%) 0.6094* C 13 s( 27.53%)p 2.63( 72.37%)d 0.00( 0.10%) 0.0000 -0.5247 -0.0015 0.0001 -0.3210 -0.0018 0.3485 -0.0040 -0.7065 0.0074 0.0074 -0.0148 0.0187 0.0032 -0.0178 ( 62.86%) -0.7928* H 14 s(100.00%) -1.0000 -0.0013 65. (0.00727) BD*( 1) C 13- H 15 ( 37.14%) 0.6094* C 13 s( 27.53%)p 2.63( 72.37%)d 0.00( 0.10%) 0.0000 -0.5247 -0.0015 0.0001 -0.3213 -0.0018 0.3477 -0.0039 0.7068 -0.0074 0.0074 0.0148 -0.0187 0.0031 -0.0179 ( 62.86%) -0.7928* H 15 s(100.00%) -1.0000 -0.0013 66. (0.01012) BD*( 1) C 13- H 16 ( 38.47%) 0.6203* C 13 s( 27.84%)p 2.59( 72.06%)d 0.00( 0.10%) 0.0000 -0.5275 -0.0102 0.0000 -0.0563 -0.0229 -0.8467 0.0062 -0.0005 0.0000 -0.0006 0.0000 0.0000 0.0280 0.0157 ( 61.53%) -0.7844* H 16 s(100.00%) -1.0000 -0.0018 67. (0.00193) RY ( 1) C 1 s( 20.00%)p 2.90( 58.01%)d 1.10( 21.98%) 0.0000 -0.0040 0.4467 0.0214 0.0017 -0.7578 -0.0502 0.0575 0.0000 0.0003 -0.0891 0.0002 0.0003 -0.4504 0.0953 68. (0.00145) RY ( 2) C 1 s( 2.15%)p44.43( 95.49%)d 1.10( 2.36%) 0.0000 0.0204 0.0999 0.1053 0.0459 0.1837 -0.0262 0.9583 0.0000 0.0004 0.1159 0.0000 0.0001 -0.1001 0.0128 69. (0.00101) RY ( 3) C 1 s( 0.00%)p 1.00( 10.30%)d 8.71( 89.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 -0.0202 -0.3202 0.0007 -0.6080 0.7262 0.0002 0.0005 70. (0.00028) RY ( 4) C 1 s( 8.57%)p 1.63( 13.99%)d 9.04( 77.44%) 0.0000 0.0001 0.2813 -0.0811 0.0225 -0.3607 -0.0132 0.0954 0.0000 0.0034 0.3167 -0.0008 0.0003 0.8178 -0.0731 71. (0.00018) RY ( 5) C 1 s( 0.00%)p 1.00( 88.10%)d 0.14( 11.90%) 0.0000 0.0000 0.0010 -0.0004 0.0001 -0.0015 0.0000 0.0008 0.0110 -0.9386 0.0012 0.0994 -0.3303 0.0025 -0.0004 72. (0.00002) RY ( 6) C 1 s( 8.07%)p 0.14( 1.17%)d11.25( 90.77%) 73. (0.00000) RY ( 7) C 1 s( 64.28%)p 0.06( 3.81%)d 0.50( 31.91%) 74. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 1.73%)d56.92( 98.27%) 75. (0.00000) RY ( 9) C 1 s( 53.93%)p 0.37( 19.74%)d 0.49( 26.33%) 76. (0.00000) RY (10) C 1 s( 42.94%)p 0.19( 8.28%)d 1.14( 48.78%) 77. (0.00307) RY ( 1) O 2 s( 17.73%)p 4.24( 75.27%)d 0.39( 7.00%) 0.0000 0.0122 0.4201 -0.0258 -0.0062 0.1723 0.0109 0.8502 0.0000 -0.0004 0.1183 0.0002 0.0000 -0.2232 0.0787 78. (0.00205) RY ( 2) O 2 s( 0.00%)p 1.00( 97.61%)d 0.02( 2.39%) 0.0000 0.0000 0.0004 0.0000 0.0000 0.0005 0.0000 0.0001 -0.0061 0.9879 0.0001 0.0072 0.1545 -0.0002 0.0001 79. (0.00070) RY ( 3) O 2 s( 20.50%)p 3.04( 62.27%)d 0.84( 17.23%) 0.0000 0.0047 0.4526 0.0078 0.0134 0.6789 -0.0033 -0.4019 0.0000 -0.0005 -0.2856 0.0002 0.0001 -0.3006 0.0200 80. (0.00020) RY ( 4) O 2 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 0.0000 0.0000 0.0012 0.0000 0.0000 -0.0016 0.0000 -0.0004 -0.0082 0.0440 -0.0007 0.9445 -0.3254 -0.0001 -0.0002 81. (0.00018) RY ( 5) O 2 s( 52.91%)p 0.85( 44.73%)d 0.04( 2.36%) 0.0000 -0.0052 0.7264 0.0376 0.0148 -0.6389 -0.0026 -0.1970 0.0000 0.0000 -0.1186 -0.0020 0.0006 0.0221 -0.0951 82. (0.00007) RY ( 6) O 2 s( 22.86%)p 0.36( 8.17%)d 3.02( 68.97%) 83. (0.00002) RY ( 7) O 2 s( 70.05%)p 0.03( 2.00%)d 0.40( 27.95%) 84. (0.00001) RY ( 8) O 2 s( 10.51%)p 0.63( 6.61%)d 7.88( 82.88%) 85. (0.00001) RY ( 9) O 2 s( 0.00%)p 1.00( 2.33%)d41.99( 97.67%) 86. (0.00001) RY (10) O 2 s( 5.49%)p 0.23( 1.27%)d16.99( 93.24%) 87. (0.00671) RY ( 1) C 3 s( 2.04%)p46.48( 94.96%)d 1.47( 3.00%) 0.0000 0.0454 0.1101 0.0791 -0.0176 0.6774 -0.0242 0.6998 0.0000 0.0000 0.1657 -0.0001 0.0000 0.0493 -0.0103 88. (0.00365) RY ( 2) C 3 s( 0.31%)p99.99( 82.48%)d56.34( 17.21%) 0.0000 -0.0098 0.0532 0.0114 -0.0214 -0.6042 0.0123 0.6776 0.0000 0.0001 -0.4071 -0.0003 -0.0001 -0.0703 0.0388 89. (0.00220) RY ( 3) C 3 s( 0.00%)p 1.00( 1.26%)d78.47( 98.74%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0005 -0.1122 -0.0005 0.9572 0.2670 0.0001 0.0001 90. (0.00175) RY ( 4) C 3 s( 45.52%)p 0.04( 1.80%)d 1.16( 52.69%) 0.0000 0.0007 0.6732 0.0444 -0.0339 -0.1250 -0.0205 -0.0280 0.0000 -0.0002 0.3471 0.0001 0.0001 -0.6305 0.0939 91. (0.00066) RY ( 5) C 3 s( 0.00%)p 1.00( 0.55%)d99.99( 99.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0007 0.0742 -0.0001 -0.2598 0.9628 0.0000 0.0000 92. (0.00030) RY ( 6) C 3 s( 0.08%)p99.99( 97.95%)d24.18( 1.97%) 0.0000 0.0010 0.0282 -0.0044 -0.0016 0.0165 0.0001 -0.0111 0.0093 0.9894 -0.0395 0.1276 -0.0418 0.0063 0.0082 93. (0.00029) RY ( 7) C 3 s( 28.57%)p 0.49( 13.88%)d 2.01( 57.55%) 0.0000 0.0185 0.5268 -0.0889 -0.0287 0.3059 0.0022 -0.2038 -0.0005 -0.0531 -0.7330 -0.0072 0.0020 0.1249 0.1501 94. (0.00013) RY ( 8) C 3 s( 63.22%)p 0.05( 3.20%)d 0.53( 33.58%) 0.0000 0.0040 -0.3029 0.7352 -0.0115 0.1584 -0.0013 -0.0821 0.0000 -0.0005 -0.3139 -0.0001 -0.0001 -0.4820 -0.0708 95. (0.00003) RY ( 9) C 3 s( 48.81%)p 0.07( 3.40%)d 0.98( 47.79%) 96. (0.00000) RY (10) C 3 s( 11.66%)p 0.05( 0.63%)d 7.52( 87.71%) 97. (0.00387) RY ( 1) C 4 s( 0.14%)p99.99( 92.74%)d50.79( 7.12%) 0.0000 0.0136 0.0238 0.0255 0.0215 0.4822 -0.0205 -0.8331 0.0000 0.0000 -0.2637 0.0000 0.0000 0.0367 -0.0192 98. (0.00234) RY ( 2) C 4 s( 0.11%)p99.99( 99.09%)d 7.28( 0.80%) 0.0000 0.0115 0.0303 -0.0071 0.0192 -0.8618 0.0288 -0.4970 0.0000 0.0003 0.0079 0.0000 0.0000 0.0888 0.0074 99. (0.00070) RY ( 3) C 4 s( 0.00%)p 1.00( 95.36%)d 0.05( 4.64%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0012 0.9765 -0.0001 0.2154 -0.0071 -0.0001 0.0000 100. (0.00031) RY ( 4) C 4 s( 0.00%)p 1.00( 2.27%)d43.14( 97.73%) 0.0000 0.0000 0.0064 -0.0011 0.0002 -0.0001 0.0000 0.0002 0.0070 0.1504 -0.0007 -0.7044 -0.6936 -0.0028 0.0000 101. (0.00030) RY ( 5) C 4 s( 83.76%)p 0.00( 0.14%)d 0.19( 16.10%) 0.0000 0.0026 0.9020 -0.1547 0.0259 -0.0185 -0.0029 0.0185 -0.0001 -0.0012 -0.0776 0.0050 0.0049 -0.3936 -0.0028 102. (0.00006) RY ( 6) C 4 s( 56.32%)p 0.02( 1.14%)d 0.76( 42.54%) 103. (0.00005) RY ( 7) C 4 s( 28.76%)p 0.05( 1.37%)d 2.43( 69.86%) 104. (0.00002) RY ( 8) C 4 s( 0.00%)p 1.00( 2.43%)d40.13( 97.57%) 105. (0.00002) RY ( 9) C 4 s( 29.01%)p 0.19( 5.60%)d 2.25( 65.40%) 106. (0.00000) RY (10) C 4 s( 1.96%)p 0.04( 0.07%)d50.01( 97.97%) 107. (0.00474) RY ( 1) C 5 s( 0.03%)p99.99( 93.26%)d99.99( 6.71%) 0.0000 0.0090 0.0146 0.0009 -0.0125 -0.4066 -0.0304 -0.8754 0.0000 0.0001 0.1705 0.0000 0.0000 -0.1947 -0.0080 108. (0.00234) RY ( 2) C 5 s( 0.27%)p99.99( 97.61%)d 7.70( 2.11%) 0.0000 0.0166 -0.0185 0.0461 -0.0247 0.8995 0.0090 -0.4079 0.0000 0.0001 0.1280 0.0000 0.0000 0.0678 -0.0126 109. (0.00085) RY ( 3) C 5 s( 0.00%)p 1.00( 8.14%)d11.28( 91.86%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0172 0.2849 0.0001 0.9191 -0.2718 0.0000 0.0000 110. (0.00031) RY ( 4) C 5 s( 0.00%)p 1.00( 82.19%)d 0.22( 17.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 -0.0075 0.9066 0.0000 -0.3504 -0.2352 0.0000 0.0000 111. (0.00023) RY ( 5) C 5 s( 88.26%)p 0.01( 0.57%)d 0.13( 11.17%) 0.0000 0.0062 0.9312 -0.1239 -0.0209 0.0634 -0.0087 -0.0335 0.0000 0.0000 -0.2845 0.0001 0.0000 -0.1617 0.0682 112. (0.00007) RY ( 6) C 5 s( 18.89%)p 0.11( 1.99%)d 4.19( 79.12%) 113. (0.00004) RY ( 7) C 5 s( 61.60%)p 0.04( 2.68%)d 0.58( 35.72%) 114. (0.00001) RY ( 8) C 5 s( 19.70%)p 0.20( 3.93%)d 3.88( 76.37%) 115. (0.00001) RY ( 9) C 5 s( 0.00%)p 1.00( 9.73%)d 9.28( 90.27%) 116. (0.00000) RY (10) C 5 s( 11.31%)p 0.01( 0.09%)d 7.83( 88.59%) 117. (0.00603) RY ( 1) C 6 s( 0.46%)p99.99( 96.42%)d 6.76( 3.12%) 0.0000 -0.0112 0.0630 -0.0226 0.0059 0.8020 0.0033 -0.5666 0.0000 0.0000 -0.1629 0.0000 0.0000 -0.0681 0.0024 118. (0.00414) RY ( 2) C 6 s( 0.88%)p99.99( 92.59%)d 7.40( 6.53%) 0.0000 -0.0114 0.0931 0.0036 0.0076 0.5379 0.0007 0.7978 0.0000 -0.0001 0.0165 0.0000 0.0000 -0.2541 0.0209 119. (0.00078) RY ( 3) C 6 s( 0.00%)p 1.00( 92.25%)d 0.08( 7.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0051 0.9604 -0.0001 -0.1659 -0.2236 0.0000 0.0000 120. (0.00060) RY ( 4) C 6 s( 0.00%)p 1.00( 3.85%)d24.99( 96.15%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0026 0.1961 0.0000 -0.1670 0.9662 -0.0001 -0.0001 121. (0.00041) RY ( 5) C 6 s( 92.85%)p 0.02( 2.18%)d 0.05( 4.97%) 0.0000 0.0031 0.9616 0.0611 0.0097 -0.1184 0.0078 -0.0875 0.0000 -0.0003 0.1533 -0.0011 -0.0003 -0.1618 0.0013 122. (0.00035) RY ( 6) C 6 s( 0.00%)p 1.00( 3.92%)d24.50( 96.08%) 0.0000 0.0000 0.0011 0.0001 0.0000 -0.0002 0.0000 -0.0001 -0.0117 0.1977 0.0002 0.9718 0.1278 -0.0003 0.0000 123. (0.00015) RY ( 7) C 6 s( 54.91%)p 0.04( 2.24%)d 0.78( 42.85%) 0.0000 0.0016 -0.0976 0.7345 0.0140 -0.1364 -0.0010 -0.0600 0.0000 -0.0001 -0.3805 -0.0001 -0.0001 -0.5307 -0.0455 124. (0.00010) RY ( 8) C 6 s( 8.88%)p 0.30( 2.63%)d 9.96( 88.49%) 125. (0.00002) RY ( 9) C 6 s( 36.49%)p 0.11( 3.86%)d 1.63( 59.65%) 126. (0.00001) RY (10) C 6 s( 5.61%)p 0.03( 0.14%)d16.81( 94.25%) 127. (0.00485) RY ( 1) C 7 s( 0.41%)p99.99( 94.18%)d13.13( 5.41%) 0.0000 0.0067 0.0625 -0.0133 -0.0158 -0.8480 0.0287 0.4708 0.0000 0.0000 -0.2278 0.0000 0.0000 -0.0456 -0.0115 128. (0.00291) RY ( 2) C 7 s( 0.53%)p99.99( 96.60%)d 5.38( 2.86%) 0.0000 -0.0164 0.0562 -0.0435 0.0266 -0.4962 0.0100 -0.8480 0.0000 0.0000 0.1319 0.0000 0.0000 -0.1054 0.0117 129. (0.00103) RY ( 3) C 7 s( 0.00%)p 1.00( 47.45%)d 1.11( 52.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0158 0.6887 0.0000 0.5377 0.4861 0.0000 0.0000 130. (0.00017) RY ( 4) C 7 s( 87.24%)p 0.02( 1.45%)d 0.13( 11.31%) 0.0000 0.0055 0.9248 -0.1306 -0.0226 0.1037 0.0002 0.0570 0.0000 0.0012 0.0587 -0.0014 -0.0001 -0.3289 0.0385 131. (0.00016) RY ( 5) C 7 s( 0.00%)p 1.00( 41.28%)d 1.42( 58.72%) 0.0000 0.0000 0.0017 -0.0002 0.0000 0.0002 0.0000 0.0001 0.0145 -0.6423 0.0001 0.7636 0.0648 -0.0007 0.0001 132. (0.00009) RY ( 6) C 7 s( 17.23%)p 0.10( 1.67%)d 4.71( 81.09%) 133. (0.00003) RY ( 7) C 7 s( 80.85%)p 0.02( 1.37%)d 0.22( 17.78%) 134. (0.00003) RY ( 8) C 7 s( 10.77%)p 0.43( 4.63%)d 7.86( 84.60%) 135. (0.00000) RY ( 9) C 7 s( 0.00%)p 1.00( 11.34%)d 7.82( 88.66%) 136. (0.00000) RY (10) C 7 s( 3.05%)p 0.07( 0.22%)d31.77( 96.73%) 137. (0.00492) RY ( 1) C 8 s( 0.04%)p99.99( 95.30%)d99.99( 4.66%) 0.0000 0.0093 -0.0013 0.0175 -0.0018 0.6352 0.0353 0.7404 0.0000 0.0000 0.1577 0.0000 0.0000 -0.1461 -0.0189 138. (0.00311) RY ( 2) C 8 s( 0.04%)p99.99( 97.62%)d60.10( 2.34%) 0.0000 0.0114 0.0082 0.0139 0.0365 -0.7673 -0.0025 0.6213 0.0000 0.0000 0.1513 0.0000 0.0000 -0.0220 -0.0087 139. (0.00057) RY ( 3) C 8 s( 0.00%)p 1.00( 78.17%)d 0.28( 21.83%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0100 -0.8841 -0.0001 0.3972 -0.2460 -0.0001 0.0000 140. (0.00036) RY ( 4) C 8 s( 92.41%)p 0.00( 0.08%)d 0.08( 7.51%) 0.0000 0.0034 0.9513 -0.1380 0.0192 -0.0120 0.0150 0.0085 0.0000 0.0001 -0.1717 -0.0004 0.0002 -0.2116 -0.0296 141. (0.00027) RY ( 5) C 8 s( 0.00%)p 1.00( 19.58%)d 4.11( 80.42%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0082 0.4424 -0.0001 0.8811 -0.1669 -0.0001 0.0000 142. (0.00009) RY ( 6) C 8 s( 8.01%)p 0.21( 1.69%)d11.28( 90.31%) 143. (0.00005) RY ( 7) C 8 s( 93.18%)p 0.00( 0.07%)d 0.07( 6.75%) 144. (0.00003) RY ( 8) C 8 s( 0.00%)p 1.00( 2.31%)d42.24( 97.69%) 145. (0.00001) RY ( 9) C 8 s( 5.08%)p 1.01( 5.13%)d17.66( 89.79%) 146. (0.00000) RY (10) C 8 s( 1.30%)p 0.20( 0.27%)d75.49( 98.43%) 147. (0.00094) RY ( 1) H 9 s(100.00%) -0.0022 1.0000 148. (0.00104) RY ( 1) H 10 s(100.00%) -0.0023 1.0000 149. (0.00492) RY ( 1) C 11 s( 0.97%)p98.27( 95.39%)d 3.75( 3.64%) 0.0000 0.0355 0.0631 0.0669 0.0307 -0.1521 -0.0151 0.9642 0.0000 -0.0001 -0.1780 0.0000 0.0000 0.0682 -0.0058 150. (0.00306) RY ( 2) C 11 s( 40.00%)p 0.52( 20.76%)d 0.98( 39.24%) 0.0000 0.0154 0.6322 0.0122 0.0071 -0.4476 -0.0623 -0.0570 0.0000 -0.0002 0.0739 -0.0005 0.0002 -0.6221 0.0007 151. (0.00278) RY ( 3) C 11 s( 0.00%)p 1.00( 4.88%)d19.48( 95.12%) 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0001 0.0214 0.2199 0.0001 0.8800 -0.4204 -0.0004 0.0001 152. (0.00086) RY ( 4) C 11 s( 0.00%)p 1.00( 94.88%)d 0.05( 5.12%) 0.0000 0.0000 0.0006 0.0002 0.0000 0.0012 0.0000 0.0002 -0.0038 -0.9740 0.0005 0.2217 -0.0458 0.0000 0.0001 153. (0.00073) RY ( 5) C 11 s( 27.53%)p 1.54( 42.32%)d 1.10( 30.16%) 0.0000 0.0043 0.5013 0.1545 0.0255 0.6331 -0.0242 0.1451 0.0000 0.0012 0.5261 -0.0005 0.0002 0.1091 0.1136 154. (0.00022) RY ( 6) C 11 s( 3.84%)p 8.81( 33.84%)d16.23( 62.32%) 0.0000 -0.0196 -0.0874 0.1743 -0.0378 0.5787 0.0321 0.0326 0.0000 0.0004 -0.5083 -0.0002 0.0000 -0.5696 -0.2009 155. (0.00013) RY ( 7) C 11 s( 72.40%)p 0.04( 3.13%)d 0.34( 24.47%) 0.0000 -0.0036 -0.3978 0.7521 -0.0019 -0.1723 -0.0045 0.0402 0.0000 -0.0001 0.4263 0.0001 0.0002 -0.2184 -0.1236 156. (0.00004) RY ( 8) C 11 s( 48.76%)p 0.10( 4.82%)d 0.95( 46.42%) 157. (0.00002) RY ( 9) C 11 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 158. (0.00001) RY (10) C 11 s( 6.41%)p 0.04( 0.23%)d14.57( 93.37%) 159. (0.00303) RY ( 1) O 12 s( 13.03%)p 6.22( 81.07%)d 0.45( 5.90%) 0.0000 0.0114 0.3544 -0.0675 0.0103 0.3117 0.0086 0.8446 0.0000 -0.0001 0.1162 -0.0001 0.0001 -0.2099 0.0376 160. (0.00171) RY ( 2) O 12 s( 0.00%)p 1.00( 98.88%)d 0.01( 1.12%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0002 -0.0038 0.9944 0.0000 0.1048 0.0143 -0.0001 0.0000 161. (0.00069) RY ( 3) O 12 s( 20.10%)p 3.31( 66.60%)d 0.66( 13.29%) 0.0000 0.0034 0.4483 -0.0056 -0.0129 -0.8136 -0.0017 0.0628 0.0000 -0.0003 0.3532 -0.0002 0.0003 -0.0174 -0.0885 162. (0.00033) RY ( 4) O 12 s( 0.00%)p 1.00( 0.95%)d99.99( 99.05%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0167 -0.0959 0.0001 0.9507 -0.2945 -0.0002 0.0002 163. (0.00023) RY ( 5) O 12 s( 64.76%)p 0.52( 33.78%)d 0.02( 1.46%) 0.0000 -0.0002 0.8000 0.0871 -0.0090 0.3705 0.0139 -0.4475 0.0000 0.0002 -0.0559 0.0000 -0.0002 0.0578 0.0902 164. (0.00006) RY ( 6) O 12 s( 9.96%)p 1.23( 12.22%)d 7.82( 77.83%) 165. (0.00003) RY ( 7) O 12 s( 38.40%)p 0.06( 2.27%)d 1.55( 59.33%) 166. (0.00000) RY ( 8) O 12 s( 51.49%)p 0.08( 3.95%)d 0.87( 44.57%) 167. (0.00000) RY ( 9) O 12 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 168. (0.00000) RY (10) O 12 s( 2.31%)p 0.19( 0.45%)d42.15( 97.24%) 169. (0.00215) RY ( 1) C 13 s( 15.46%)p 4.19( 64.72%)d 1.28( 19.82%) 0.0000 -0.0029 0.3931 0.0049 -0.0176 0.6207 -0.0304 -0.5106 0.0000 0.0001 0.3904 0.0000 0.0002 -0.2083 -0.0484 170. (0.00136) RY ( 2) C 13 s( 4.83%)p18.95( 91.55%)d 0.75( 3.61%) 0.0000 0.0121 0.1872 0.1146 -0.0554 0.4674 -0.0173 0.8329 0.0000 0.0003 0.0695 -0.0002 0.0000 -0.1683 0.0548 171. (0.00087) RY ( 3) C 13 s( 0.00%)p 1.00( 11.48%)d 7.71( 88.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0002 -0.0231 -0.3381 -0.0001 0.9408 0.0079 -0.0004 0.0003 172. (0.00015) RY ( 4) C 13 s( 20.03%)p 0.38( 7.70%)d 3.61( 72.27%) 0.0000 0.0016 0.4067 -0.1869 -0.0291 0.2562 0.0031 -0.1025 0.0000 0.0019 -0.7598 0.0006 -0.0001 0.3012 0.2339 173. (0.00011) RY ( 5) C 13 s( 0.00%)p 1.00( 85.17%)d 0.17( 14.83%) 0.0000 0.0000 0.0008 -0.0004 -0.0001 0.0008 0.0000 -0.0001 -0.0080 -0.9229 -0.0014 -0.3302 -0.1982 0.0006 0.0003 174. (0.00001) RY ( 6) C 13 s( 34.64%)p 0.34( 11.69%)d 1.55( 53.67%) 175. (0.00000) RY ( 7) C 13 s( 63.54%)p 0.20( 12.85%)d 0.37( 23.62%) 176. (0.00000) RY ( 8) C 13 s( 0.00%)p 1.00( 3.46%)d27.91( 96.54%) 177. (0.00000) RY ( 9) C 13 s( 56.86%)p 0.21( 11.82%)d 0.55( 31.32%) 178. (0.00000) RY (10) C 13 s( 4.54%)p 0.05( 0.22%)d20.99( 95.24%) 179. (0.00054) RY ( 1) H 14 s(100.00%) -0.0013 1.0000 180. (0.00054) RY ( 1) H 15 s(100.00%) -0.0013 1.0000 181. (0.00082) RY ( 1) H 16 s(100.00%) -0.0018 1.0000 182. (0.00157) RY ( 1) H 17 s(100.00%) -0.0055 1.0000 183. (0.00087) RY ( 1) H 18 s(100.00%) -0.0020 1.0000 184. (0.00067) RY ( 1) H 19 s(100.00%) -0.0014 1.0000 185. (0.00028) RY ( 1) H 20 s(100.00%) -0.0006 1.0000 186. (0.00106) RY ( 1) H 21 s(100.00%) -0.0025 1.0000 187. (0.00106) RY ( 1) H 22 s(100.00%) -0.0025 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 =============================================================================== 12. LP ( 1) O 2 -- -- 90.0 254.5 -- -- -- -- 13. LP ( 2) O 2 -- -- 179.5 60.0 -- -- -- -- 14. LP ( 1) O 12 -- -- 90.0 257.6 -- -- -- -- 15. LP ( 2) O 12 -- -- 179.5 96.6 -- -- -- -- 16. BD ( 1) C 1- O 2 90.0 316.5 90.0 318.0 1.5 90.0 135.3 1.2 18. BD ( 1) C 1- H 21 34.6 84.3 33.9 81.9 1.5 -- -- -- 19. BD ( 1) C 1- H 22 145.4 84.4 146.1 82.0 1.5 -- -- -- 20. BD ( 1) O 2- C 3 90.0 15.6 90.0 17.0 1.4 90.0 193.5 2.0 21. BD ( 1) C 3- C 4 90.0 71.1 90.0 74.5 3.4 90.0 249.3 1.8 22. BD ( 1) C 3- C 8 90.0 310.6 90.0 308.2 2.5 -- -- -- 23. BD ( 1) C 4- C 5 90.0 10.2 -- -- -- 90.0 189.1 1.1 24. BD ( 2) C 4- C 5 90.0 10.2 179.2 334.7 89.4 0.9 203.2 89.1 26. BD ( 1) C 5- C 6 90.0 311.2 -- -- -- 90.0 129.9 1.3 28. BD ( 1) C 6- C 7 90.0 250.4 90.0 252.1 1.8 -- -- -- 29. BD ( 1) C 6- C 11 90.0 12.9 -- -- -- 90.0 195.5 2.6 30. BD ( 2) C 6- C 11 90.0 12.9 0.5 23.2 89.5 178.9 193.2 88.9 31. BD ( 1) C 7- C 8 90.0 190.4 90.0 191.5 1.0 90.0 9.3 1.1 32. BD ( 2) C 7- C 8 90.0 190.4 0.9 174.2 89.1 0.8 42.3 89.3 36. BD ( 1) C 11- H 17 90.0 72.5 90.0 71.1 1.4 -- -- -- 37. BD ( 1) O 12- C 13 90.0 14.3 90.0 15.8 1.5 90.0 193.3 1.1 38. BD ( 1) C 13- H 14 34.7 314.7 34.1 312.9 1.2 -- -- -- 39. BD ( 1) C 13- H 15 145.3 314.7 145.9 313.0 1.2 -- -- -- 40. BD ( 1) C 13- H 16 90.0 83.9 90.0 85.0 1.2 -- -- -- 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. C 6:- C 11-: O 12 61.6/38.4 3.5352 30 15 44 45 15 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 12. LP ( 1) O 2 43. BD*( 1) C 1- H 20 1.80 0.97 0.037 12. LP ( 1) O 2 44. BD*( 1) C 1- H 21 0.89 0.94 0.026 12. LP ( 1) O 2 45. BD*( 1) C 1- H 22 0.89 0.94 0.026 12. LP ( 1) O 2 47. BD*( 1) C 3- C 4 8.15 1.00 0.080 12. LP ( 1) O 2 48. BD*( 1) C 3- C 8 1.45 0.99 0.034 12. LP ( 1) O 2 67. RY ( 1) C 1 1.23 1.60 0.040 12. LP ( 1) O 2 87. RY ( 1) C 3 2.45 1.46 0.053 12. LP ( 1) O 2 88. RY ( 2) C 3 0.57 1.77 0.028 12. LP ( 1) O 2 90. RY ( 4) C 3 0.84 2.39 0.040 13. LP ( 2) O 2 41. LV ( 1) C 3 123.26 0.19 0.136 13. LP ( 2) O 2 44. BD*( 1) C 1- H 21 4.48 0.78 0.053 13. LP ( 2) O 2 45. BD*( 1) C 1- H 22 4.48 0.78 0.053 13. LP ( 2) O 2 69. RY ( 3) C 1 1.18 2.20 0.045 13. LP ( 2) O 2 89. RY ( 3) C 3 2.85 2.30 0.072 14. LP ( 1) O 12 55. BD*( 1) C 6- C 11 1.51 1.05 0.035 14. LP ( 1) O 12 62. BD*( 1) C 11- H 17 6.82 0.93 0.071 14. LP ( 1) O 12 66. BD*( 1) C 13- H 16 2.90 0.95 0.047 14. LP ( 1) O 12 149. RY ( 1) C 11 0.74 1.52 0.030 14. LP ( 1) O 12 150. RY ( 2) C 11 2.20 2.01 0.059 14. LP ( 1) O 12 169. RY ( 1) C 13 1.07 1.48 0.035 15. LP ( 2) O 12 56. BD*( 2) C 6- C 11 52.19 0.34 0.120 15. LP ( 2) O 12 64. BD*( 1) C 13- H 14 3.00 0.82 0.044 15. LP ( 2) O 12 65. BD*( 1) C 13- H 15 3.00 0.82 0.044 15. LP ( 2) O 12 151. RY ( 3) C 11 3.57 2.26 0.080 15. LP ( 2) O 12 171. RY ( 3) C 13 1.13 2.19 0.044 16. BD ( 1) C 1- O 2 48. BD*( 1) C 3- C 8 2.97 1.24 0.054 16. BD ( 1) C 1- O 2 87. RY ( 1) C 3 0.89 1.70 0.035 16. BD ( 1) C 1- O 2 88. RY ( 2) C 3 1.39 2.02 0.047 17. BD ( 1) C 1- H 20 46. BD*( 1) O 2- C 3 2.76 0.90 0.044 17. BD ( 1) C 1- H 20 77. RY ( 1) O 2 0.65 1.63 0.029 18. BD ( 1) C 1- H 21 78. RY ( 2) O 2 0.60 1.54 0.027 19. BD ( 1) C 1- H 22 78. RY ( 2) O 2 0.60 1.54 0.027 20. BD ( 1) O 2- C 3 49. BD*( 1) C 4- C 5 0.75 1.44 0.029 20. BD ( 1) O 2- C 3 57. BD*( 1) C 7- C 8 0.96 1.46 0.033 20. BD ( 1) O 2- C 3 68. RY ( 2) C 1 0.98 1.57 0.035 20. BD ( 1) O 2- C 3 137. RY ( 1) C 8 0.73 2.05 0.035 21. BD ( 1) C 3- C 4 48. BD*( 1) C 3- C 8 1.53 1.13 0.037 21. BD ( 1) C 3- C 4 49. BD*( 1) C 4- C 5 1.49 1.22 0.038 21. BD ( 1) C 3- C 4 51. BD*( 1) C 4- H 19 0.91 1.10 0.028 21. BD ( 1) C 3- C 4 53. BD*( 1) C 5- H 18 1.91 1.09 0.041 21. BD ( 1) C 3- C 4 60. BD*( 1) C 8- H 9 1.28 1.11 0.034 21. BD ( 1) C 3- C 4 77. RY ( 1) O 2 0.54 1.77 0.028 21. BD ( 1) C 3- C 4 107. RY ( 1) C 5 0.92 1.89 0.037 21. BD ( 1) C 3- C 4 108. RY ( 2) C 5 1.26 1.40 0.038 21. BD ( 1) C 3- C 4 137. RY ( 1) C 8 1.14 1.82 0.041 22. BD ( 1) C 3- C 8 42. BD*( 1) C 1- O 2 2.98 0.87 0.046 22. BD ( 1) C 3- C 8 47. BD*( 1) C 3- C 4 1.38 1.13 0.035 22. BD ( 1) C 3- C 8 51. BD*( 1) C 4- H 19 1.68 1.09 0.038 22. BD ( 1) C 3- C 8 57. BD*( 1) C 7- C 8 1.21 1.22 0.034 22. BD ( 1) C 3- C 8 59. BD*( 1) C 7- H 10 2.04 1.09 0.042 22. BD ( 1) C 3- C 8 60. BD*( 1) C 8- H 9 0.77 1.10 0.026 22. BD ( 1) C 3- C 8 77. RY ( 1) O 2 0.97 1.76 0.037 22. BD ( 1) C 3- C 8 98. RY ( 2) C 4 0.78 1.43 0.030 22. BD ( 1) C 3- C 8 127. RY ( 1) C 7 0.52 1.81 0.027 22. BD ( 1) C 3- C 8 128. RY ( 2) C 7 1.77 1.44 0.045 23. BD ( 1) C 4- C 5 46. BD*( 1) O 2- C 3 3.39 1.03 0.053 23. BD ( 1) C 4- C 5 47. BD*( 1) C 3- C 4 1.66 1.14 0.039 23. BD ( 1) C 4- C 5 51. BD*( 1) C 4- H 19 1.47 1.10 0.036 23. BD ( 1) C 4- C 5 52. BD*( 1) C 5- C 6 1.64 1.13 0.038 23. BD ( 1) C 4- C 5 53. BD*( 1) C 5- H 18 1.15 1.08 0.032 23. BD ( 1) C 4- C 5 55. BD*( 1) C 6- C 11 2.21 1.15 0.045 23. BD ( 1) C 4- C 5 88. RY ( 2) C 3 1.58 1.91 0.049 23. BD ( 1) C 4- C 5 118. RY ( 2) C 6 2.18 1.90 0.057 24. BD ( 2) C 4- C 5 41. LV ( 1) C 3 81.91 0.14 0.095 24. BD ( 2) C 4- C 5 50. BD*( 2) C 4- C 5 1.05 0.29 0.016 24. BD ( 2) C 4- C 5 56. BD*( 2) C 6- C 11 13.47 0.25 0.052 24. BD ( 2) C 4- C 5 91. RY ( 5) C 3 0.59 2.16 0.032 24. BD ( 2) C 4- C 5 92. RY ( 6) C 3 0.58 0.93 0.021 24. BD ( 2) C 4- C 5 119. RY ( 3) C 6 0.56 1.04 0.022 25. BD ( 1) C 4- H 19 46. BD*( 1) O 2- C 3 0.80 0.91 0.024 25. BD ( 1) C 4- H 19 48. BD*( 1) C 3- C 8 3.25 1.01 0.051 25. BD ( 1) C 4- H 19 49. BD*( 1) C 4- C 5 0.82 1.10 0.027 25. BD ( 1) C 4- H 19 52. BD*( 1) C 5- C 6 3.51 1.02 0.053 25. BD ( 1) C 4- H 19 87. RY ( 1) C 3 0.51 1.48 0.024 25. BD ( 1) C 4- H 19 107. RY ( 1) C 5 1.02 1.76 0.038 26. BD ( 1) C 5- C 6 49. BD*( 1) C 4- C 5 1.31 1.20 0.035 26. BD ( 1) C 5- C 6 51. BD*( 1) C 4- H 19 1.95 1.08 0.041 26. BD ( 1) C 5- C 6 53. BD*( 1) C 5- H 18 0.70 1.07 0.024 26. BD ( 1) C 5- C 6 54. BD*( 1) C 6- C 7 2.05 1.12 0.043 26. BD ( 1) C 5- C 6 55. BD*( 1) C 6- C 11 1.66 1.13 0.039 26. BD ( 1) C 5- C 6 59. BD*( 1) C 7- H 10 1.49 1.09 0.036 26. BD ( 1) C 5- C 6 61. BD*( 1) C 11- O 12 2.69 1.02 0.047 26. BD ( 1) C 5- C 6 97. RY ( 1) C 4 1.50 1.86 0.047 26. BD ( 1) C 5- C 6 98. RY ( 2) C 4 0.64 1.43 0.027 26. BD ( 1) C 5- C 6 127. RY ( 1) C 7 0.77 1.80 0.033 26. BD ( 1) C 5- C 6 149. RY ( 1) C 11 1.34 1.61 0.041 27. BD ( 1) C 5- H 18 47. BD*( 1) C 3- C 4 3.58 1.03 0.054 27. BD ( 1) C 5- H 18 49. BD*( 1) C 4- C 5 0.69 1.10 0.025 27. BD ( 1) C 5- H 18 54. BD*( 1) C 6- C 7 3.56 1.02 0.054 27. BD ( 1) C 5- H 18 97. RY ( 1) C 4 1.12 1.76 0.040 27. BD ( 1) C 5- H 18 118. RY ( 2) C 6 0.76 1.79 0.033 28. BD ( 1) C 6- C 7 52. BD*( 1) C 5- C 6 2.05 1.11 0.043 28. BD ( 1) C 6- C 7 53. BD*( 1) C 5- H 18 1.56 1.06 0.036 28. BD ( 1) C 6- C 7 55. BD*( 1) C 6- C 11 1.77 1.13 0.040 28. BD ( 1) C 6- C 7 57. BD*( 1) C 7- C 8 1.31 1.21 0.036 28. BD ( 1) C 6- C 7 59. BD*( 1) C 7- H 10 0.72 1.08 0.025 28. BD ( 1) C 6- C 7 60. BD*( 1) C 8- H 9 2.08 1.09 0.042 28. BD ( 1) C 6- C 7 62. BD*( 1) C 11- H 17 1.48 1.01 0.034 28. BD ( 1) C 6- C 7 107. RY ( 1) C 5 0.54 1.86 0.028 28. BD ( 1) C 6- C 7 137. RY ( 1) C 8 0.55 1.79 0.028 28. BD ( 1) C 6- C 7 138. RY ( 2) C 8 1.89 1.41 0.046 28. BD ( 1) C 6- C 7 149. RY ( 1) C 11 0.90 1.60 0.034 29. BD ( 1) C 6- C 11 49. BD*( 1) C 4- C 5 1.35 1.25 0.037 29. BD ( 1) C 6- C 11 52. BD*( 1) C 5- C 6 1.64 1.17 0.039 29. BD ( 1) C 6- C 11 54. BD*( 1) C 6- C 7 2.04 1.17 0.044 29. BD ( 1) C 6- C 11 57. BD*( 1) C 7- C 8 1.06 1.27 0.033 29. BD ( 1) C 6- C 11 62. BD*( 1) C 11- H 17 0.51 1.06 0.021 29. BD ( 1) C 6- C 11 63. BD*( 1) O 12- C 13 2.57 0.87 0.042 29. BD ( 1) C 6- C 11 107. RY ( 1) C 5 1.39 1.92 0.046 29. BD ( 1) C 6- C 11 127. RY ( 1) C 7 1.43 1.85 0.046 29. BD ( 1) C 6- C 11 159. RY ( 1) O 12 0.91 1.78 0.036 30. BD ( 2) C 6- C 11 50. BD*( 2) C 4- C 5 27.35 0.31 0.082 30. BD ( 2) C 6- C 11 56. BD*( 2) C 6- C 11 14.20 0.27 0.055 30. BD ( 2) C 6- C 11 58. BD*( 2) C 7- C 8 22.68 0.32 0.076 30. BD ( 2) C 6- C 11 109. RY ( 3) C 5 1.04 2.10 0.042 30. BD ( 2) C 6- C 11 110. RY ( 4) C 5 0.64 1.07 0.023 30. BD ( 2) C 6- C 11 119. RY ( 3) C 6 0.65 1.06 0.023 30. BD ( 2) C 6- C 11 129. RY ( 3) C 7 1.70 1.58 0.046 30. BD ( 2) C 6- C 11 160. RY ( 2) O 12 0.77 1.26 0.028 31. BD ( 1) C 7- C 8 46. BD*( 1) O 2- C 3 2.34 1.03 0.044 31. BD ( 1) C 7- C 8 48. BD*( 1) C 3- C 8 1.25 1.13 0.034 31. BD ( 1) C 7- C 8 54. BD*( 1) C 6- C 7 1.60 1.13 0.038 31. BD ( 1) C 7- C 8 55. BD*( 1) C 6- C 11 2.51 1.14 0.048 31. BD ( 1) C 7- C 8 59. BD*( 1) C 7- H 10 1.26 1.10 0.033 31. BD ( 1) C 7- C 8 60. BD*( 1) C 8- H 9 1.47 1.11 0.036 31. BD ( 1) C 7- C 8 87. RY ( 1) C 3 1.61 1.59 0.045 31. BD ( 1) C 7- C 8 117. RY ( 1) C 6 2.22 1.84 0.057 32. BD ( 2) C 7- C 8 41. LV ( 1) C 3 76.90 0.13 0.091 32. BD ( 2) C 7- C 8 56. BD*( 2) C 6- C 11 15.48 0.25 0.055 32. BD ( 2) C 7- C 8 91. RY ( 5) C 3 0.55 2.15 0.031 32. BD ( 2) C 7- C 8 92. RY ( 6) C 3 0.78 0.93 0.024 32. BD ( 2) C 7- C 8 119. RY ( 3) C 6 1.10 1.04 0.030 32. BD ( 2) C 7- C 8 139. RY ( 3) C 8 0.50 1.16 0.022 33. BD ( 1) C 7- H 10 48. BD*( 1) C 3- C 8 3.69 1.01 0.055 33. BD ( 1) C 7- H 10 52. BD*( 1) C 5- C 6 3.60 1.01 0.054 33. BD ( 1) C 7- H 10 57. BD*( 1) C 7- C 8 0.79 1.11 0.026 33. BD ( 1) C 7- H 10 117. RY ( 1) C 6 0.72 1.72 0.031 33. BD ( 1) C 7- H 10 137. RY ( 1) C 8 0.80 1.70 0.033 34. BD ( 1) C 8- H 9 46. BD*( 1) O 2- C 3 1.37 0.90 0.031 34. BD ( 1) C 8- H 9 47. BD*( 1) C 3- C 4 3.52 1.00 0.053 34. BD ( 1) C 8- H 9 54. BD*( 1) C 6- C 7 3.65 1.00 0.054 34. BD ( 1) C 8- H 9 57. BD*( 1) C 7- C 8 0.87 1.10 0.028 34. BD ( 1) C 8- H 9 127. RY ( 1) C 7 0.71 1.68 0.031 35. BD ( 1) C 11- O 12 52. BD*( 1) C 5- C 6 1.47 1.42 0.041 35. BD ( 1) C 11- O 12 117. RY ( 1) C 6 0.69 2.13 0.034 35. BD ( 1) C 11- O 12 118. RY ( 2) C 6 0.98 2.19 0.041 35. BD ( 1) C 11- O 12 170. RY ( 2) C 13 0.99 1.56 0.035 36. BD ( 1) C 11- H 17 54. BD*( 1) C 6- C 7 4.13 1.08 0.060 36. BD ( 1) C 11- H 17 117. RY ( 1) C 6 1.85 1.79 0.051 36. BD ( 1) C 11- H 17 159. RY ( 1) O 12 0.90 1.68 0.035 37. BD ( 1) O 12- C 13 55. BD*( 1) C 6- C 11 2.93 1.28 0.055 37. BD ( 1) O 12- C 13 62. BD*( 1) C 11- H 17 0.51 1.16 0.022 37. BD ( 1) O 12- C 13 149. RY ( 1) C 11 1.01 1.76 0.038 37. BD ( 1) O 12- C 13 153. RY ( 5) C 11 0.64 2.36 0.035 38. BD ( 1) C 13- H 14 61. BD*( 1) C 11- O 12 1.29 0.93 0.031 38. BD ( 1) C 13- H 14 160. RY ( 2) O 12 0.52 1.49 0.025 39. BD ( 1) C 13- H 15 61. BD*( 1) C 11- O 12 1.29 0.93 0.031 39. BD ( 1) C 13- H 15 160. RY ( 2) O 12 0.52 1.49 0.025 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C9H11O2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.37470 2. CR ( 1) O 2 2.00000 -19.34800 3. CR ( 1) C 3 2.00000 -10.43232 4. CR ( 1) C 4 2.00000 -10.35299 5. CR ( 1) C 5 2.00000 -10.37467 6. CR ( 1) C 6 2.00000 -10.36968 7. CR ( 1) C 7 2.00000 -10.36431 8. CR ( 1) C 8 2.00000 -10.34812 9. CR ( 1) C 11 2.00000 -10.46583 10. CR ( 1) O 12 2.00000 -19.39412 11. CR ( 1) C 13 1.99999 -10.40324 12. LP ( 1) O 2 1.96304 -0.62280 47(v),87(v),43(v),48(v) 67(v),44(v),45(v),90(v) 88(v) 13. LP ( 2) O 2 1.73785 -0.46387 41(v),45(v),44(v),89(v) 69(v) 14. LP ( 1) O 12 1.96229 -0.66265 62(v),66(v),150(v),55(v) 169(v),149(v) 15. LP ( 2) O 12 1.67880 -0.50516 56(v),151(v),65(v),64(v) 171(v) 16. BD ( 1) C 1- O 2 1.99112 -0.86609 48(v),88(v),87(v) 17. BD ( 1) C 1- H 20 1.99117 -0.62679 46(v),77(v) 18. BD ( 1) C 1- H 21 1.99362 -0.63551 78(v) 19. BD ( 1) C 1- H 22 1.99361 -0.63549 78(v) 20. BD ( 1) O 2- C 3 1.99360 -0.99219 68(v),57(v),49(v),137(v) 21. BD ( 1) C 3- C 4 1.98280 -0.76413 53(v),48(g),49(g),60(v) 108(v),137(v),107(v),51(g) 77(v) 22. BD ( 1) C 3- C 8 1.97628 -0.75200 42(v),59(v),128(v),51(v) 47(g),57(g),77(v),98(v) 60(g),127(v) 23. BD ( 1) C 4- C 5 1.97859 -0.76197 46(v),55(v),118(v),47(g) 52(g),88(v),51(g),53(g) 24. BD ( 2) C 4- C 5 1.72028 -0.41492 41(v),56(v),50(g),91(v) 92(v),119(v) 25. BD ( 1) C 4- H 19 1.97836 -0.64391 52(v),48(v),107(v),49(g) 46(v),87(v) 26. BD ( 1) C 5- C 6 1.97388 -0.74671 61(v),54(g),51(v),55(g) 97(v),59(v),149(v),49(g) 127(v),53(g),98(v) 27. BD ( 1) C 5- H 18 1.98110 -0.65183 47(v),54(v),97(v),118(v) 49(g) 28. BD ( 1) C 6- C 7 1.97457 -0.74033 60(v),52(g),138(v),55(g) 53(v),62(v),57(g),149(v) 59(g),137(v),107(v) 29. BD ( 1) C 6- C 11 1.98023 -0.79831 63(v),54(g),52(g),127(v) 107(v),49(v),57(v),159(v) 62(g) 30. BD ( 2) C 6- C 11 1.57239 -0.42743 50(v),58(v),56(g),129(v) 109(v),160(v),119(g),110(v) 31. BD ( 1) C 7- C 8 1.98009 -0.75920 55(v),46(v),117(v),87(v) 54(g),60(g),59(g),48(g) 32. BD ( 2) C 7- C 8 1.73266 -0.40998 41(v),56(v),119(v),92(v) 91(v),139(g) 33. BD ( 1) C 7- H 10 1.98081 -0.64076 48(v),52(v),137(v),57(g) 117(v) 34. BD ( 1) C 8- H 9 1.97868 -0.63055 54(v),47(v),46(v),57(g) 127(v) 35. BD ( 1) C 11- O 12 1.99380 -1.05127 52(v),170(v),118(v),117(v) 36. BD ( 1) C 11- H 17 1.98804 -0.70650 54(v),117(v),159(v) 37. BD ( 1) O 12- C 13 1.98961 -0.89800 55(v),149(v),153(v),62(v) 38. BD ( 1) C 13- H 14 1.98938 -0.65589 61(v),160(v) 39. BD ( 1) C 13- H 15 1.98938 -0.65589 61(v),160(v) 40. BD ( 1) C 13- H 16 1.99672 -0.66708 ------ non-Lewis ---------------------------------- 41. LV ( 1) C 3 0.85031 -0.27629 42. BD*( 1) C 1- O 2 0.00923 0.12209 43. BD*( 1) C 1- H 20 0.00554 0.34835 44. BD*( 1) C 1- H 21 0.01248 0.31472 45. BD*( 1) C 1- H 22 0.01248 0.31474 46. BD*( 1) O 2- C 3 0.02416 0.27065 47. BD*( 1) C 3- C 4 0.02987 0.37350 48. BD*( 1) C 3- C 8 0.02354 0.36937 49. BD*( 1) C 4- C 5 0.01038 0.45114 50. BD*( 2) C 4- C 5 0.22404 -0.12226 51. BD*( 1) C 4- H 19 0.01189 0.33464 52. BD*( 1) C 5- C 6 0.02040 0.37217 53. BD*( 1) C 5- H 18 0.01151 0.32133 54. BD*( 1) C 6- C 7 0.02420 0.36908 55. BD*( 1) C 6- C 11 0.02166 0.38509 56. BD*( 2) C 6- C 11 0.28400 -0.16134 57. BD*( 1) C 7- C 8 0.00963 0.46850 58. BD*( 2) C 7- C 8 0.17224 -0.10930 59. BD*( 1) C 7- H 10 0.01157 0.33941 60. BD*( 1) C 8- H 9 0.01115 0.34703 61. BD*( 1) C 11- O 12 0.01236 0.27200 62. BD*( 1) C 11- H 17 0.02516 0.26578 63. BD*( 1) O 12- C 13 0.00748 0.07622 64. BD*( 1) C 13- H 14 0.00726 0.31467 65. BD*( 1) C 13- H 15 0.00727 0.31465 66. BD*( 1) C 13- H 16 0.01012 0.28817 67. RY ( 1) C 1 0.00193 0.98079 68. RY ( 2) C 1 0.00145 0.57628 69. RY ( 3) C 1 0.00101 1.73387 70. RY ( 4) C 1 0.00028 1.66173 71. RY ( 5) C 1 0.00018 0.59957 72. RY ( 6) C 1 0.00002 2.01219 73. RY ( 7) C 1 0.00000 3.10683 74. RY ( 8) C 1 0.00000 1.78820 75. RY ( 9) C 1 0.00000 1.14830 76. RY (10) C 1 0.00000 2.49577 77. RY ( 1) O 2 0.00307 1.00626 78. RY ( 2) O 2 0.00205 0.90550 79. RY ( 3) O 2 0.00070 1.78210 80. RY ( 4) O 2 0.00020 1.80608 81. RY ( 5) O 2 0.00018 1.99244 82. RY ( 6) O 2 0.00007 2.29137 83. RY ( 7) O 2 0.00002 3.22253 84. RY ( 8) O 2 0.00001 2.25228 85. RY ( 9) O 2 0.00001 1.71283 86. RY (10) O 2 0.00001 1.93228 87. RY ( 1) C 3 0.00671 0.83443 88. RY ( 2) C 3 0.00365 1.14943 89. RY ( 3) C 3 0.00220 1.83208 90. RY ( 4) C 3 0.00175 1.76227 91. RY ( 5) C 3 0.00066 1.74212 92. RY ( 6) C 3 0.00030 0.51818 93. RY ( 7) C 3 0.00029 1.65012 94. RY ( 8) C 3 0.00013 2.56994 95. RY ( 9) C 3 0.00003 3.07389 96. RY (10) C 3 0.00000 2.24372 97. RY ( 1) C 4 0.00387 1.10944 98. RY ( 2) C 4 0.00234 0.68214 99. RY ( 3) C 4 0.00070 0.52122 100. RY ( 4) C 4 0.00031 1.73978 101. RY ( 5) C 4 0.00030 1.13509 102. RY ( 6) C 4 0.00006 3.07426 103. RY ( 7) C 4 0.00005 2.41823 104. RY ( 8) C 4 0.00002 1.62777 105. RY ( 9) C 4 0.00002 2.59303 106. RY (10) C 4 0.00000 2.18240 107. RY ( 1) C 5 0.00474 1.12107 108. RY ( 2) C 5 0.00234 0.63873 109. RY ( 3) C 5 0.00085 1.66945 110. RY ( 4) C 5 0.00031 0.64519 111. RY ( 5) C 5 0.00023 1.07746 112. RY ( 6) C 5 0.00007 2.14476 113. RY ( 7) C 5 0.00004 3.22629 114. RY ( 8) C 5 0.00001 2.61425 115. RY ( 9) C 5 0.00001 1.54833 116. RY (10) C 5 0.00000 2.28531 117. RY ( 1) C 6 0.00603 1.08347 118. RY ( 2) C 6 0.00414 1.14052 119. RY ( 3) C 6 0.00078 0.62820 120. RY ( 4) C 6 0.00060 1.69926 121. RY ( 5) C 6 0.00041 0.94881 122. RY ( 6) C 6 0.00035 1.70283 123. RY ( 7) C 6 0.00015 3.18032 124. RY ( 8) C 6 0.00010 2.27334 125. RY ( 9) C 6 0.00002 2.94531 126. RY (10) C 6 0.00001 2.18327 127. RY ( 1) C 7 0.00485 1.05365 128. RY ( 2) C 7 0.00291 0.69200 129. RY ( 3) C 7 0.00103 1.15583 130. RY ( 4) C 7 0.00017 1.09456 131. RY ( 5) C 7 0.00016 1.18513 132. RY ( 6) C 7 0.00009 2.14577 133. RY ( 7) C 7 0.00003 3.64606 134. RY ( 8) C 7 0.00003 2.32729 135. RY ( 9) C 7 0.00000 1.55097 136. RY (10) C 7 0.00000 2.19443 137. RY ( 1) C 8 0.00492 1.05437 138. RY ( 2) C 8 0.00311 0.66724 139. RY ( 3) C 8 0.00057 0.74969 140. RY ( 4) C 8 0.00036 1.04585 141. RY ( 5) C 8 0.00027 1.52169 142. RY ( 6) C 8 0.00009 2.10486 143. RY ( 7) C 8 0.00005 3.97274 144. RY ( 8) C 8 0.00003 1.63158 145. RY ( 9) C 8 0.00001 2.07693 146. RY (10) C 8 0.00000 2.20399 147. RY ( 1) H 9 0.00094 0.45194 148. RY ( 1) H 10 0.00104 0.44926 149. RY ( 1) C 11 0.00492 0.85923 150. RY ( 2) C 11 0.00306 1.34649 151. RY ( 3) C 11 0.00278 1.75613 152. RY ( 4) C 11 0.00086 0.46711 153. RY ( 5) C 11 0.00073 1.46298 154. RY ( 6) C 11 0.00022 1.62137 155. RY ( 7) C 11 0.00013 2.14899 156. RY ( 8) C 11 0.00004 2.84835 157. RY ( 9) C 11 0.00002 1.60538 158. RY (10) C 11 0.00001 2.06696 159. RY ( 1) O 12 0.00303 0.97785 160. RY ( 2) O 12 0.00171 0.83081 161. RY ( 3) O 12 0.00069 1.58118 162. RY ( 4) O 12 0.00033 1.75747 163. RY ( 5) O 12 0.00023 1.69136 164. RY ( 6) O 12 0.00006 2.08372 165. RY ( 7) O 12 0.00003 2.59345 166. RY ( 8) O 12 0.00000 2.81015 167. RY ( 9) O 12 0.00000 1.67148 168. RY (10) O 12 0.00000 2.15986 169. RY ( 1) C 13 0.00215 0.81707 170. RY ( 2) C 13 0.00136 0.50629 171. RY ( 3) C 13 0.00087 1.68298 172. RY ( 4) C 13 0.00015 1.71663 173. RY ( 5) C 13 0.00011 0.64009 174. RY ( 6) C 13 0.00001 1.49547 175. RY ( 7) C 13 0.00000 2.59081 176. RY ( 8) C 13 0.00000 1.72396 177. RY ( 9) C 13 0.00000 2.68518 178. RY (10) C 13 0.00000 1.84004 179. RY ( 1) H 14 0.00054 0.46857 180. RY ( 1) H 15 0.00054 0.46858 181. RY ( 1) H 16 0.00082 0.51595 182. RY ( 1) H 17 0.00157 0.45525 183. RY ( 1) H 18 0.00087 0.43689 184. RY ( 1) H 19 0.00067 0.49515 185. RY ( 1) H 20 0.00028 0.48502 186. RY ( 1) H 21 0.00106 0.52634 187. RY ( 1) H 22 0.00106 0.52622 ------------------------------- Total Lewis 78.04271 ( 97.5534%) Valence non-Lewis 1.84991 ( 2.3124%) Rydberg non-Lewis 0.10738 ( 0.1342%) ------------------------------- Total unit 1 80.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 2 2 12 2 END BOND S 1 2 S 1 20 S 1 21 S 1 22 S 2 3 S 3 4 S 3 8 D 4 5 S 4 19 S 5 6 S 5 18 S 6 7 D 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 17 S 12 13 S 13 14 S 13 15 S 13 16 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 13 initial TOPO matrices: NLS = 1; NBI = 12; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 4/9 0.07161045 4 16 -3 197 0 1.699 1.206 2 67/184 0.07071041 74 467 -3 0 0 0.055 0.030 QPNRT(67/184): D(0)=0.09614792; D(w)=0.07071041; dbmax=0.055; dbrms=0.030 Timing(sec): search=6.97; Gram matrix=1.08; minimize=0.10; other=0.22 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. O 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 2 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 5. C 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 6. C 0 0 0 0 1 0 1 0 0 0 2 0 0 0 0 0 0 7. C 0 0 0 0 0 1 0 2 0 1 0 0 0 0 0 0 0 8. C 0 0 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 11. C 0 0 0 0 0 2 0 0 0 0 0 1 0 0 0 0 1 12. O 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 13. C 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 14. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 16. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 17. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 18. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 19. H 0 0 0 1 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 22. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 ---- --- --- --- --- --- 1. C 0 0 1 1 1 2. O 0 0 0 0 0 3. C 0 0 0 0 0 4. C 0 1 0 0 0 5. C 1 0 0 0 0 6. C 0 0 0 0 0 7. C 0 0 0 0 0 8. C 0 0 0 0 0 9. H 0 0 0 0 0 10. H 0 0 0 0 0 11. C 0 0 0 0 0 12. O 0 0 0 0 0 13. C 0 0 0 0 0 14. H 0 0 0 0 0 15. H 0 0 0 0 0 16. H 0 0 0 0 0 17. H 0 0 0 0 0 18. H 0 0 0 0 0 19. H 0 0 0 0 0 20. H 0 0 0 0 0 21. H 0 0 0 0 0 22. H 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 18.13 2 17.84 ( O 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 11), C 11- O 12, O 2, ( O 12) 3 17.76 ( O 2- C 3), C 3- C 8, C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 11- O 12, O 2, ( O 12) 4 1.87 ( O 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 11), C 11- O 12, C 11- O 12, ( C 11- H 17), O 2, ( O 12), ( O 12), H 17 5 1.86 ( C 5- C 6), ( C 6- C 7), C 5, C 6 6 1.81 ( C 6- C 7), C 6- C 11, ( C 11- H 17), C 7 7 1.79 ( O 2- C 3), C 3- C 8, C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 11- O 12, C 11- O 12, ( C 11- H 17), O 2, ( O 12), ( O 12), H 17 8 1.75 ( O 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 11), ( C 6- C 11), C 11- O 12, O 2, C 11, ( O 12) 9 1.63 ( O 2- C 3), C 3- C 4, ( C 4- C 5), C 5 10 1.30 ( O 2- C 3), C 3- C 8, ( C 7- C 8), C 7 11 1.22 C 1- O 2, ( C 1- H 22), ( O 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 11), C 11- O 12, ( O 12), H 22 12 1.22 C 1- O 2, ( C 1- H 21), ( O 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 11), C 11- O 12, ( O 12), H 21 13 1.19 ( O 2- C 3), C 3- C 8, C 6- C 7, C 6- C 7, ( C 6- C 11), ( C 6- C 11), ( C 7- C 8), ( C 7- C 8), C 11- O 12, O 2, C 11, ( O 12) 14 1.18 O 12- C 13, ( C 13- H 15), ( O 12), H 15 15 1.18 O 12- C 13, ( C 13- H 14), ( O 12), H 14 16 1.15 C 1- O 2, ( C 1- H 22), ( O 2- C 3), C 3- C 8, C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 11- O 12, ( O 12), H 22 17 1.15 C 1- O 2, ( C 1- H 21), ( O 2- C 3), C 3- C 8, C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 11- O 12, ( O 12), H 21 18 1.06 ( C 3- C 4), C 4- C 5, ( C 5- H 18), C 3 19 1.05 C 1- O 2, ( C 1- H 20), ( O 2- C 3), ( O 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 11), C 11- O 12, O 2, C 3, ( O 12) 20 1.02 ( O 2- C 3), ( O 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 6- C 11), C 11- O 12, O 2, O 2, ( O 12) 21 0.98 ( O 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 11), O 12- C 13, ( C 13- H 15), O 2, C 11, ( O 12) 22 0.98 ( O 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 11), O 12- C 13, ( C 13- H 14), O 2, C 11, ( O 12) 23 0.98 C 1- O 2, ( C 1- H 20), ( O 2- C 3), ( O 2- C 3), C 3- C 8, C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 11- O 12, O 2, C 3, ( O 12) 24 0.93 ( O 2- C 3), C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- H 19), C 5- C 6, ( C 6- C 11), C 11- O 12, O 2, C 8, ( O 12) 25 0.91 ( O 2- C 3), C 3- C 8, C 6- C 7, ( C 6- C 11), ( C 7- C 8), O 12- C 13, ( C 13- H 15), O 2, C 11, ( O 12) 26 0.91 ( O 2- C 3), C 3- C 8, C 6- C 7, ( C 6- C 11), ( C 7- C 8), O 12- C 13, ( C 13- H 14), O 2, C 11, ( O 12) 27 0.90 ( C 3- C 8), C 7- C 8, ( C 7- H 10), C 3 28 0.87 ( C 3- C 4), ( C 3- C 8), C 3, C 4 29 0.82 ( O 2- C 3), C 3- C 4, ( C 4- C 5), O 2, C 5, ( O 12) 30 0.76 ( O 2- C 3), C 3- C 4, ( C 4- C 5), C 5 31 0.72 ( C 3- C 4), C 3- C 8, ( C 8- H 9), C 4 32 0.71 C 4- C 5, ( C 4- H 19), ( C 5- C 6), H 19 33 0.69 ( O 2- C 3), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- H 18), C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 11- O 12, O 2, C 3, ( O 12) 34 0.68 ( C 1- O 2), O 2- C 3, ( C 3- C 8), C 8 35 0.66 ( C 5- C 6), C 6- C 7, ( C 7- H 10), H 10 36 0.62 ( O 2- C 3), C 3- C 8, C 6- C 7, C 6- C 7, ( C 6- C 11), ( C 6- C 11), ( C 7- C 8), ( C 7- C 8), C 11- O 12, O 2, C 8, ( O 12) 37 0.61 ( O 2- C 3), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 11), C 7- C 8, ( C 7- H 10), C 11- O 12, O 2, C 3, ( O 12) 38 0.52 ( C 1- O 2), O 2- C 3, ( C 3- C 8), C 1 39 0.51 ( C 5- C 6), C 6- C 11, ( C 11- O 12), O 12 40 0.49 ( C 3- C 4), C 4- C 5, ( C 5- H 18), H 18 41 0.49 ( O 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 11), ( C 6- C 11), C 11- O 12, C 11- O 12, ( O 12- C 13), O 2, ( O 12), C 13 42 0.48 ( O 2- C 3), C 3- C 8, ( C 7- C 8), O 2, C 7, ( O 12) 43 0.47 ( O 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 11), ( C 6- C 11), C 11- O 12, O 2, C 6, C 7, ( O 12) 44 0.46 ( C 4- C 5), C 5- C 6, ( C 6- C 11), C 11 45 0.43 ( O 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 18), ( C 6- C 7), ( C 6- C 11), C 11- O 12, O 2, ( O 12), H 18 46 0.43 ( O 2- C 3), C 3- C 8, ( C 7- C 8), C 7 47 0.42 ( O 2- C 3), C 3- C 8, C 6- C 7, ( C 6- C 11), ( C 7- C 8), ( C 7- C 8), ( C 8- H 9), C 11- O 12, O 2, C 8, H 9, ( O 12) 48 0.41 ( O 2- C 3), C 3- C 8, C 6- C 7, ( C 6- C 11), ( C 6- C 11), ( C 7- C 8), C 11- O 12, C 11- O 12, ( O 12- C 13), O 2, ( O 12), C 13 49 0.38 ( C 1- O 2), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 11), C 11- O 12, O 2, C 8, ( O 12) 50 0.37 ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 6 51 0.35 ( O 2- C 3), ( C 3- C 4), C 3- C 8, C 3- C 8, C 6- C 7, ( C 6- C 11), ( C 7- C 8), ( C 8- H 9), C 11- O 12, O 2, C 4, ( O 12) 52 0.34 ( O 2- C 3), C 3- C 8, C 4- C 5, ( C 4- H 19), ( C 5- C 6), C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 11- O 12, O 2, ( O 12), H 19 53 0.30 C 4- C 5, ( C 4- H 19), ( C 5- C 6), C 6 54 0.29 ( O 2- C 3), C 3- C 8, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- C 11), ( C 7- C 8), ( C 7- H 10), C 11- O 12, O 2, H 10, ( O 12) 55 0.25 ( C 6- C 7), C 7- C 8, ( C 8- H 9), H 9 56 0.24 ( O 2- C 3), C 3- C 8, ( C 5- C 6), C 6- C 7, ( C 6- C 11), ( C 6- C 11), ( C 7- C 8), C 11- O 12, O 2, C 5, C 6, ( O 12) 57 0.22 ( C 1- O 2), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 11), C 11- O 12, C 1, O 2, ( O 12) 58 0.20 ( C 3- C 4), C 3- C 8, ( C 8- H 9), H 9 59 0.18 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 11 60 0.17 ( O 2- C 3), ( O 2- C 3), C 3- C 8, C 3- C 8, C 6- C 7, ( C 6- C 11), ( C 7- C 8), ( C 7- C 8), C 11- O 12, O 2, O 2, ( O 12) 61 0.15 ( C 5- C 6), ( C 6- C 7), C 6, C 7 62 0.15 ( C 3- C 4), ( C 3- C 8), C 3, C 8 63 0.14 ( O 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 11), ( C 6- C 11), C 11- O 12, C 11- O 12, ( O 12- C 13), O 2, C 6, ( O 12) 64 0.12 ( O 2- C 3), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- H 18), C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 11- O 12, O 2, ( O 12), H 18 others 0.16 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0074 1.0498 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.5990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.4508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. O t 1.0498 1.5897 1.3194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.5990 --- 0.7437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.4508 --- 0.5757 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.3194 0.0632 1.3221 0.0000 0.0000 0.0000 1.2791 0.0000 c 0.0000 0.7437 --- 1.2368 0.0000 0.0000 0.0000 1.2044 0.0000 i 0.0000 0.5757 --- 0.0853 0.0000 0.0000 0.0000 0.0747 0.0000 4. C t 0.0000 0.0000 1.3221 0.0195 1.6556 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.2368 --- 1.5540 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0853 --- 0.1016 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.6556 0.0533 1.2926 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.5540 --- 1.1897 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1016 --- 0.1029 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.2926 0.0368 1.2704 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.1897 --- 1.1612 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1029 --- 0.1093 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.2704 0.0464 1.6791 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.1612 --- 1.6146 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.1093 --- 0.0645 0.0000 8. C t 0.0000 0.0000 1.2791 0.0000 0.0000 0.0000 1.6791 0.0317 0.9761 c 0.0000 0.0000 1.2044 0.0000 0.0000 0.0000 1.6146 --- 0.6999 i 0.0000 0.0000 0.0747 0.0000 0.0000 0.0000 0.0645 --- 0.2762 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9761 0.0086 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6999 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2762 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9753 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7062 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2691 0.0000 0.0000 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.3511 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.2068 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.1443 0.0000 0.0000 0.0000 12. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. 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 14. 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 15. 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 16. 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 17. 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 18. H t 0.0000 0.0000 0.0000 0.0000 0.9722 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7155 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2567 0.0000 0.0000 0.0000 0.0000 19. H t 0.0000 0.0000 0.0000 0.9772 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7115 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2657 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7246 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2551 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.9763 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.9763 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2299 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. 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 3. 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 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 0.0000 0.0000 0.0000 0.0000 0.9722 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7155 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2567 6. C t 0.0000 1.3511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.2068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2691 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. 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 9. 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 10. H t 0.0095 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. C t 0.0000 0.0736 1.6168 0.0000 0.0000 0.0000 0.0000 0.9453 0.0000 c 0.0000 --- 0.8595 0.0000 0.0000 0.0000 0.0000 0.7217 0.0000 i 0.0000 --- 0.7573 0.0000 0.0000 0.0000 0.0000 0.2236 0.0000 12. O t 0.0000 1.6168 1.3197 1.0504 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.8595 --- 0.5731 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.7573 --- 0.4772 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 1.0504 0.0089 0.9693 0.9693 1.0000 0.0000 0.0000 c 0.0000 0.0000 0.5731 --- 0.7196 0.7196 0.7694 0.0000 0.0000 i 0.0000 0.0000 0.4772 --- 0.2497 0.2497 0.2306 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.9693 0.0118 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7196 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2497 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.9693 0.0000 0.0118 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7196 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2497 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7694 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2306 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.9453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0366 0.0000 c 0.0000 0.7217 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.2236 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 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 22. 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 22 ---- ------ ------ ------ ------ 1. C t 0.0000 0.9797 0.9763 0.9763 c 0.0000 0.7246 0.7464 0.7463 i 0.0000 0.2551 0.2299 0.2299 2. O t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 4. C t 0.9772 0.0000 0.0000 0.0000 c 0.7115 0.0000 0.0000 0.0000 i 0.2657 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 10. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 12. O t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 19. H t 0.0105 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 21. H t 0.0000 0.0000 0.0237 0.0000 c 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 --- 0.0000 22. H t 0.0000 0.0000 0.0000 0.0237 c 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9820 2.8162 1.1658 7.9788 2. O 2.3691 1.3426 1.0265 7.9177 3. C 3.9206 3.1849 0.7356 7.9675 4. C 3.9549 3.5023 0.4526 7.9487 5. C 3.9204 3.4592 0.4612 7.9473 6. C 3.9141 3.5577 0.3565 7.9018 7. C 3.9248 3.4820 0.4428 7.9424 8. C 3.9343 3.5190 0.4153 7.9321 9. H 0.9761 0.6999 0.2762 1.9695 10. H 0.9753 0.7062 0.2691 1.9697 11. C 3.9132 2.7880 1.1252 7.9735 12. O 2.6671 1.4326 1.2345 7.9736 13. C 3.9890 2.7818 1.2072 7.9959 14. H 0.9693 0.7196 0.2497 1.9622 15. H 0.9693 0.7196 0.2497 1.9622 16. H 1.0000 0.7694 0.2306 2.0000 17. H 0.9453 0.7217 0.2236 1.9638 18. H 0.9722 0.7155 0.2567 1.9651 19. H 0.9772 0.7115 0.2657 1.9754 20. H 0.9797 0.7246 0.2551 1.9594 21. H 0.9763 0.7464 0.2299 2.0000 22. H 0.9763 0.7463 0.2299 2.0000 $NRTSTR STR ! Wgt=18.13%; rhoNL=1.72771; D(0)=0.09615 LONE 2 1 12 2 END BOND S 1 2 S 1 20 S 1 21 S 1 22 D 2 3 S 3 4 S 3 8 D 4 5 S 4 19 S 5 6 S 5 18 S 6 7 D 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 17 S 12 13 S 13 14 S 13 15 S 13 16 END END STR ! Wgt=17.84%; rhoNL=1.91734; D(0)=0.10128 LONE 2 2 12 1 END BOND S 1 2 S 1 20 S 1 21 S 1 22 S 2 3 D 3 4 S 3 8 S 4 5 S 4 19 D 5 6 S 5 18 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 11 12 S 11 17 S 12 13 S 13 14 S 13 15 S 13 16 END END STR ! Wgt=17.76%; rhoNL=2.01372; D(0)=0.10380 LONE 2 2 12 1 END BOND S 1 2 S 1 20 S 1 21 S 1 22 S 2 3 S 3 4 D 3 8 D 4 5 S 4 19 S 5 6 S 5 18 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 11 12 S 11 17 S 12 13 S 13 14 S 13 15 S 13 16 END END STR ! Wgt=1.87%; rhoNL=3.19872; D(0)=0.13081 LONE 2 2 17 1 END BOND S 1 2 S 1 20 S 1 21 S 1 22 S 2 3 D 3 4 S 3 8 S 4 5 S 4 19 D 5 6 S 5 18 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 T 11 12 S 12 13 S 13 14 S 13 15 S 13 16 END END STR ! Wgt=1.86%; rhoNL=3.60260; D(0)=0.13882 LONE 2 1 5 1 6 1 12 2 END BOND S 1 2 S 1 20 S 1 21 S 1 22 D 2 3 S 3 4 S 3 8 D 4 5 S 4 19 S 5 18 D 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 17 S 12 13 S 13 14 S 13 15 S 13 16 END END STR ! Wgt=1.81%; rhoNL=3.46163; D(0)=0.13608 LONE 2 1 7 1 12 2 END BOND S 1 2 S 1 20 S 1 21 S 1 22 D 2 3 S 3 4 S 3 8 D 4 5 S 4 19 S 5 6 S 5 18 T 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 12 13 S 13 14 S 13 15 S 13 16 END END STR ! Wgt=1.79%; rhoNL=3.29510; D(0)=0.13276 LONE 2 2 17 1 END BOND S 1 2 S 1 20 S 1 21 S 1 22 S 2 3 S 3 4 D 3 8 D 4 5 S 4 19 S 5 6 S 5 18 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 T 11 12 S 12 13 S 13 14 S 13 15 S 13 16 END END STR ! Wgt=1.75%; rhoNL=3.83243; D(0)=0.14318 LONE 2 2 11 1 12 1 END BOND S 1 2 S 1 20 S 1 21 S 1 22 S 2 3 D 3 4 S 3 8 S 4 19 T 5 6 S 5 18 S 6 7 D 7 8 S 7 10 S 8 9 D 11 12 S 11 17 S 12 13 S 13 14 S 13 15 S 13 16 END END STR ! Wgt=1.63%; rhoNL=3.18710; D(0)=0.13057 LONE 2 1 5 1 12 2 END BOND S 1 2 S 1 20 S 1 21 S 1 22 S 2 3 D 3 4 S 3 8 S 4 5 S 4 19 S 5 6 S 5 18 S 6 7 D 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 17 S 12 13 S 13 14 S 13 15 S 13 16 END END STR ! Wgt=1.30%; rhoNL=3.24669; D(0)=0.13179 LONE 2 1 7 1 12 2 END BOND S 1 2 S 1 20 S 1 21 S 1 22 S 2 3 S 3 4 D 3 8 D 4 5 S 4 19 S 5 6 S 5 18 S 6 7 D 6 11 S 7 8 S 7 10 S 8 9 S 11 12 S 11 17 S 12 13 S 13 14 S 13 15 S 13 16 END END STR ! Wgt=1.22%; rhoNL=3.18028; D(0)=0.13043 LONE 2 1 12 1 22 1 END BOND D 1 2 S 1 20 S 1 21 S 2 3 D 3 4 S 3 8 S 4 5 S 4 19 D 5 6 S 5 18 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 11 12 S 11 17 S 12 13 S 13 14 S 13 15 S 13 16 END END STR ! Wgt=1.22%; rhoNL=3.18043; D(0)=0.13043 LONE 2 1 12 1 21 1 END BOND D 1 2 S 1 20 S 1 22 S 2 3 D 3 4 S 3 8 S 4 5 S 4 19 D 5 6 S 5 18 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 11 12 S 11 17 S 12 13 S 13 14 S 13 15 S 13 16 END END STR ! Wgt=1.19%; rhoNL=3.93140; D(0)=0.14501 LONE 2 2 11 1 12 1 END BOND S 1 2 S 1 20 S 1 21 S 1 22 S 2 3 S 3 4 D 3 8 D 4 5 S 4 19 S 5 6 S 5 18 T 6 7 S 7 10 S 8 9 D 11 12 S 11 17 S 12 13 S 13 14 S 13 15 S 13 16 END END STR ! Wgt=1.18%; rhoNL=3.01106; D(0)=0.12691 LONE 2 1 12 1 15 1 END BOND S 1 2 S 1 20 S 1 21 S 1 22 D 2 3 S 3 4 S 3 8 D 4 5 S 4 19 S 5 6 S 5 18 S 6 7 D 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 17 D 12 13 S 13 14 S 13 16 END END STR ! Wgt=1.18%; rhoNL=3.01115; D(0)=0.12692 LONE 2 1 12 1 14 1 END BOND S 1 2 S 1 20 S 1 21 S 1 22 D 2 3 S 3 4 S 3 8 D 4 5 S 4 19 S 5 6 S 5 18 S 6 7 D 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 17 D 12 13 S 13 15 S 13 16 END END STR ! Wgt=1.15%; rhoNL=3.27666; D(0)=0.13239 LONE 2 1 12 1 22 1 END BOND D 1 2 S 1 20 S 1 21 S 2 3 S 3 4 D 3 8 D 4 5 S 4 19 S 5 6 S 5 18 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 11 12 S 11 17 S 12 13 S 13 14 S 13 15 S 13 16 END END STR ! Wgt=1.15%; rhoNL=3.27681; D(0)=0.13239 LONE 2 1 12 1 21 1 END BOND D 1 2 S 1 20 S 1 22 S 2 3 S 3 4 D 3 8 D 4 5 S 4 19 S 5 6 S 5 18 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 11 12 S 11 17 S 12 13 S 13 14 S 13 15 S 13 16 END END STR ! Wgt=1.06%; rhoNL=3.40508; D(0)=0.13496 LONE 2 1 3 1 12 2 END BOND S 1 2 S 1 20 S 1 21 S 1 22 D 2 3 S 3 8 T 4 5 S 4 19 S 5 6 S 6 7 D 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 17 S 12 13 S 13 14 S 13 15 S 13 16 END END STR ! Wgt=1.05%; rhoNL=3.84695; D(0)=0.14345 LONE 2 2 3 1 12 1 END BOND D 1 2 S 1 21 S 1 22 D 3 4 S 3 8 S 4 5 S 4 19 D 5 6 S 5 18 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 11 12 S 11 17 S 12 13 S 13 14 S 13 15 S 13 16 END END STR ! Wgt=1.02%; rhoNL=3.52873; D(0)=0.13739 LONE 2 3 12 1 END BOND S 1 2 S 1 20 S 1 21 S 1 22 T 3 4 S 3 8 S 4 19 D 5 6 S 5 18 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 11 12 S 11 17 S 12 13 S 13 14 S 13 15 S 13 16 END END $END NBO analysis completed in 9.56 CPU seconds (10 wall seconds) Maximum scratch memory used by NBO was 54797575 words (418.07 MB) Maximum scratch memory used by G16NBO was 62219 words (0.47 MB) Opening RunExU unformatted file "/scratch/webmo-13362/513725/Gau-15291.EUF" Read unf file /scratch/webmo-13362/513725/Gau-15291.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C9H11O2(+1) NAtoms= 22 NBasis= 187 NBsUse= 187 ICharg= 1 Multip= 1 NE= 80 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 22 LenBuf= 4000 NRI=1 N= 22 Recovered energy= -499.767136441 dipole= 1.314179755362 0.963092204923 0.000464887613 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-31G(d)\C9H11O2(1+)\ZDANOVSKAIA\22-Aug -2020\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connect ivity\\C9H11O2(+1)\\1,1\C\O,1,1.442871736\C,2,1.321155349,1,120.980971 9\C,3,1.41845666,2,124.5046308,1,-0.04136714,0\C,4,1.37556121,3,119.16 0213,2,-179.9961276,0\C,5,1.425009469,4,121.0193246,3,0.00068822,0\C,6 ,1.431031534,5,119.1188374,4,0.00143615,0\C,7,1.367403053,6,120.090418 ,5,-0.00063909,0\H,8,1.084506545,7,121.8606458,6,179.9989738,0\H,7,1.0 84671691,6,119.4588538,5,179.999836,0\C,6,1.395535923,5,118.3382522,4, -179.9995588,0\O,11,1.293985787,6,122.0744456,5,179.9961568,0\C,12,1.4 5527953,11,120.6596856,6,-179.980405,0\H,13,1.090378515,12,106.7488697 ,11,120.9008076,0\H,13,1.090386616,12,106.754479,11,-120.8532144,0\H,1 3,1.092596869,12,110.4436101,11,0.02456174,0\H,11,1.092518292,6,120.39 29093,5,0.00401769,0\H,5,1.086803069,4,119.4713228,3,179.9967098,0\H,4 ,1.082761671,3,120.7540801,8,179.9908182,0\H,1,1.088573897,2,105.02083 93,3,-179.9374225,0\H,1,1.093793767,2,110.3782291,3,-61.36791714,0\H,1 ,1.093801371,2,110.3736916,3,61.49577544,0\\Version=ES64L-G16RevC.01\S tate=1-A\HF=-499.7671364\RMSD=7.988e-09\Dipole=1.6030185,0.0000385,0.2 914565\Quadrupole=7.6562609,-18.621216,10.9649551,-0.000852,19.4239198 ,0.0079668\PG=C01 [X(C9H11O2)]\\@ The archive entry for this job was punched. A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 5 minutes 32.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 22 20:13:51 2020.