Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/263320/Gau-538.inp" -scrdir="/scratch/webmo-13362/263320/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 539. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 28-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N M062X/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ---------- o-Vanillin ---------- Symbolic Z-matrix: Charge = 0 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 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 7 A9 8 D8 0 C 5 B11 6 A10 7 D9 0 O 12 B12 5 A11 6 D10 0 H 12 B13 5 A12 6 D11 0 O 4 B14 3 A13 8 D12 0 H 15 B15 4 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.42409 B2 1.3641 B3 1.40956 B4 1.40879 B5 1.40445 B6 1.38056 B7 1.38564 B8 1.08571 B9 1.08421 B10 1.08732 B11 1.46038 B12 1.22288 B13 1.10623 B14 1.33945 B15 0.98328 B16 1.09055 B17 1.09678 B18 1.09263 A1 114.73724 A2 120.79753 A3 118.77399 A4 120.40947 A5 120.44865 A6 119.65828 A7 117.2474 A8 120.82679 A9 120.89825 A10 119.63054 A11 124.5935 A12 115.76442 A13 118.28132 A14 107.7282 A15 106.03983 A16 110.35248 A17 111.25452 D1 -67.77863 D2 -178.01399 D3 0.81083 D4 -0.07873 D5 -0.85913 D6 -179.2303 D7 179.7047 D8 179.66234 D9 -179.40767 D10 179.31449 D11 -0.73446 D12 178.79488 D13 -179.75983 D14 -177.86138 D15 -59.41233 D16 62.81413 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 1.424095 3 6 0 1.238921 0.000000 1.994911 4 6 0 2.086012 -1.120863 1.881029 5 6 0 3.339761 -1.091349 2.522850 6 6 0 3.726915 0.029447 3.275450 7 6 0 2.884871 1.116965 3.394630 8 6 0 1.644514 1.092637 2.744340 9 1 0 0.956220 1.929205 2.816218 10 1 0 3.175543 1.983401 3.977983 11 1 0 4.698573 0.019504 3.763357 12 6 0 4.239111 -2.237293 2.419395 13 8 0 3.989818 -3.261823 1.800020 14 1 0 5.205433 -2.139505 2.948920 15 8 0 1.656147 -2.171607 1.170194 16 1 0 2.359313 -2.858432 1.196030 17 1 0 -1.047367 0.039112 -0.301326 18 1 0 0.523262 0.885222 -0.381455 19 1 0 0.465242 -0.905812 -0.396090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424095 0.000000 3 C 2.348317 1.364095 0.000000 4 C 3.024243 2.411756 1.409562 0.000000 5 C 4.325484 3.681346 2.425549 1.408791 0.000000 6 C 4.961788 4.161524 2.798350 2.441349 1.404450 7 C 4.592778 3.667847 2.432278 2.817275 2.417349 8 C 3.380781 2.375148 1.385643 2.416570 2.773574 9 H 3.545035 2.564020 2.115726 3.384365 3.858896 10 H 5.462811 4.532141 3.408366 3.901378 3.405652 11 H 6.019952 5.248725 3.885483 3.416002 2.149238 12 C 5.369266 4.895525 3.766538 2.484369 1.460384 13 O 5.458774 5.167152 4.271406 2.866139 2.378238 14 H 6.353750 5.830875 4.606607 3.450914 2.181948 15 O 2.971204 2.742839 2.360108 1.339452 2.414786 16 H 3.894545 3.713355 3.172400 1.887608 2.417502 17 H 1.090552 2.018807 3.240578 3.990774 5.338614 18 H 1.096781 2.077843 2.634938 3.403733 4.502719 19 H 1.092627 2.085670 2.671322 2.803286 4.100913 6 7 8 9 10 6 C 0.000000 7 C 1.380557 0.000000 8 C 2.397675 1.400698 0.000000 9 H 3.390682 2.171172 1.085707 0.000000 10 H 2.148372 1.084206 2.158561 2.505599 0.000000 11 H 1.087323 2.151719 3.393713 4.306883 2.494510 12 C 2.476547 3.746478 4.233906 5.319262 4.623271 13 O 3.616417 4.789308 5.035227 6.097717 5.737503 14 H 2.645182 4.023464 4.813392 5.884541 4.709329 15 O 3.683045 4.156030 3.623998 4.473919 5.239879 16 H 3.812371 4.573165 4.303389 5.245489 5.643479 17 H 5.965500 5.503122 4.199073 4.160035 6.318679 18 H 4.936466 4.459789 3.327284 3.391528 5.219702 19 H 4.999343 4.931105 3.904713 4.312459 5.901339 11 12 13 14 15 11 H 0.000000 12 C 2.666547 0.000000 13 O 3.888976 1.222879 0.000000 14 H 2.362527 1.106227 2.014271 0.000000 15 O 4.558708 2.869934 2.651655 3.970180 0.000000 16 H 4.510635 2.327247 1.784958 3.419047 0.983280 17 H 7.038314 6.366411 6.378485 7.376176 3.789675 18 H 5.946609 5.603784 5.828707 6.493312 3.610436 19 H 6.006522 4.893044 4.774550 5.931315 2.339602 16 17 18 19 16 H 0.000000 17 H 4.716281 0.000000 18 H 4.458082 1.785833 0.000000 19 H 3.151995 1.786015 1.792034 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 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 2.729090 -1.222919 0.594079 2 8 0 2.312570 -0.362984 -0.461889 3 6 0 1.145582 0.303667 -0.228497 4 6 0 -0.079588 -0.389585 -0.156208 5 6 0 -1.264179 0.346036 0.044535 6 6 0 -1.222117 1.745676 0.152782 7 6 0 -0.019668 2.418312 0.065521 8 6 0 1.159250 1.684965 -0.119710 9 1 0 2.122755 2.179891 -0.193648 10 1 0 0.019352 3.499007 0.143483 11 1 0 -2.154224 2.285315 0.301906 12 6 0 -2.547442 -0.346239 0.126472 13 8 0 -2.690389 -1.557063 0.032111 14 1 0 -3.432175 0.298325 0.286228 15 8 0 -0.063471 -1.722317 -0.289243 16 1 0 -0.990780 -2.041536 -0.218272 17 1 0 3.682693 -1.647586 0.278478 18 1 0 2.872187 -0.650219 1.518453 19 1 0 2.004949 -2.023764 0.761711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6843972 1.0104691 0.6541257 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 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 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 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 **** There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 598.2888310304 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 181 RedAO= T EigKep= 3.63D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -535.096603411 A.U. after 16 cycles NFock= 16 Conv=0.62D-08 -V/T= 2.0082 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.67170 -19.66088 -19.65781 -10.65570 -10.63264 Alpha occ. eigenvalues -- -10.61060 -10.58866 -10.57215 -10.56869 -10.56664 Alpha occ. eigenvalues -- -10.56006 -1.20495 -1.18219 -1.16844 -0.97024 Alpha occ. eigenvalues -- -0.87604 -0.85039 -0.78467 -0.75446 -0.69814 Alpha occ. eigenvalues -- -0.68942 -0.61148 -0.60652 -0.57238 -0.54862 Alpha occ. eigenvalues -- -0.54601 -0.54159 -0.52454 -0.50820 -0.49898 Alpha occ. eigenvalues -- -0.48208 -0.46480 -0.44792 -0.43972 -0.42051 Alpha occ. eigenvalues -- -0.40476 -0.36067 -0.33841 -0.31172 -0.27895 Alpha virt. eigenvalues -- -0.03202 0.03565 0.08138 0.12899 0.14868 Alpha virt. eigenvalues -- 0.16966 0.18614 0.19491 0.20619 0.21330 Alpha virt. eigenvalues -- 0.22689 0.23000 0.24263 0.26629 0.29986 Alpha virt. eigenvalues -- 0.32355 0.34943 0.37180 0.40404 0.43203 Alpha virt. eigenvalues -- 0.44490 0.52301 0.54279 0.55489 0.57031 Alpha virt. eigenvalues -- 0.57870 0.58156 0.60190 0.60743 0.61829 Alpha virt. eigenvalues -- 0.62837 0.64470 0.65312 0.67823 0.68187 Alpha virt. eigenvalues -- 0.68523 0.71374 0.72807 0.74359 0.78010 Alpha virt. eigenvalues -- 0.81755 0.84596 0.85849 0.87404 0.88520 Alpha virt. eigenvalues -- 0.90496 0.92266 0.93348 0.93831 0.95151 Alpha virt. eigenvalues -- 0.98179 0.99192 1.00346 1.00938 1.04585 Alpha virt. eigenvalues -- 1.06704 1.07180 1.09701 1.11496 1.13260 Alpha virt. eigenvalues -- 1.14578 1.15393 1.18742 1.24926 1.25861 Alpha virt. eigenvalues -- 1.27280 1.31962 1.34089 1.34844 1.37634 Alpha virt. eigenvalues -- 1.38942 1.42769 1.46803 1.49213 1.50753 Alpha virt. eigenvalues -- 1.51140 1.52696 1.56347 1.61456 1.66463 Alpha virt. eigenvalues -- 1.69103 1.76538 1.76878 1.77863 1.78780 Alpha virt. eigenvalues -- 1.80301 1.82135 1.86697 1.88494 1.93103 Alpha virt. eigenvalues -- 1.95097 1.96329 1.97701 1.99744 2.01431 Alpha virt. eigenvalues -- 2.06373 2.06493 2.11918 2.12952 2.15348 Alpha virt. eigenvalues -- 2.18142 2.22455 2.27218 2.28214 2.28703 Alpha virt. eigenvalues -- 2.32224 2.33642 2.34691 2.37837 2.42364 Alpha virt. eigenvalues -- 2.43948 2.47607 2.54624 2.57982 2.60419 Alpha virt. eigenvalues -- 2.61704 2.62834 2.70405 2.71469 2.74296 Alpha virt. eigenvalues -- 2.77652 2.82626 2.83956 2.90643 2.93119 Alpha virt. eigenvalues -- 2.98321 3.04971 3.11903 3.27325 3.44385 Alpha virt. eigenvalues -- 3.94857 3.98291 4.10357 4.11900 4.21543 Alpha virt. eigenvalues -- 4.24016 4.29419 4.34762 4.44473 4.58844 Alpha virt. eigenvalues -- 5.00305 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.67170 -19.66088 -19.65781 -10.65570 -10.63264 1 1 C 1S 0.00000 0.00000 -0.00001 -0.00001 -0.00008 2 2S -0.00003 0.00000 0.00018 -0.00001 -0.00014 3 2PX -0.00003 0.00000 -0.00011 0.00001 0.00004 4 2PY 0.00001 0.00000 0.00024 0.00000 -0.00001 5 2PZ -0.00003 0.00000 -0.00031 0.00000 -0.00003 6 3S 0.00030 0.00002 -0.00041 0.00004 0.00092 7 3PX -0.00004 0.00000 -0.00008 -0.00002 -0.00044 8 3PY -0.00022 0.00000 -0.00018 -0.00002 0.00028 9 3PZ 0.00019 -0.00001 0.00036 -0.00004 -0.00013 10 4XX 0.00001 0.00000 0.00000 -0.00001 -0.00007 11 4YY 0.00000 0.00000 0.00007 -0.00001 -0.00001 12 4ZZ 0.00000 0.00000 0.00010 0.00000 -0.00001 13 4XY 0.00001 0.00000 -0.00005 0.00001 -0.00002 14 4XZ -0.00001 0.00000 0.00008 0.00001 0.00003 15 4YZ 0.00003 0.00000 -0.00012 0.00000 -0.00003 16 2 O 1S -0.00002 0.00000 0.99398 -0.00002 -0.00011 17 2S 0.00004 -0.00002 0.02286 -0.00008 -0.00053 18 2PX -0.00003 0.00000 -0.00072 0.00001 0.00002 19 2PY -0.00002 0.00000 -0.00010 -0.00001 -0.00006 20 2PZ 0.00000 0.00000 0.00099 0.00000 0.00003 21 3S -0.00019 0.00015 0.00719 0.00044 0.00393 22 3PX 0.00020 -0.00004 0.00017 0.00001 -0.00085 23 3PY -0.00002 0.00004 0.00019 0.00020 0.00103 24 3PZ 0.00002 0.00001 -0.00039 0.00002 -0.00006 25 4XX 0.00002 -0.00001 -0.00580 -0.00008 -0.00022 26 4YY 0.00005 -0.00001 -0.00577 -0.00003 -0.00026 27 4ZZ 0.00005 -0.00001 -0.00584 -0.00007 -0.00031 28 4XY 0.00001 0.00000 0.00008 0.00000 -0.00006 29 4XZ 0.00001 0.00000 0.00001 0.00000 -0.00003 30 4YZ 0.00000 0.00000 0.00009 0.00001 0.00006 31 3 C 1S -0.00001 0.00000 -0.00001 -0.00006 0.01527 32 2S 0.00000 0.00000 0.00027 -0.00023 -0.00008 33 2PX 0.00002 0.00000 0.00034 -0.00001 0.00010 34 2PY -0.00001 0.00000 -0.00018 0.00003 -0.00005 35 2PZ -0.00001 0.00000 -0.00010 0.00000 0.00004 36 3S 0.00116 0.00002 0.00019 0.00343 0.01326 37 3PX -0.00029 -0.00018 -0.00096 -0.00223 -0.00995 38 3PY -0.00039 0.00012 0.00028 -0.00106 0.00378 39 3PZ 0.00002 0.00004 0.00039 0.00015 0.00135 40 4XX 0.00000 0.00000 0.00002 0.00002 -0.00048 41 4YY -0.00006 -0.00001 0.00002 0.00000 -0.00054 42 4ZZ -0.00003 0.00000 -0.00006 -0.00007 -0.00041 43 4XY -0.00005 0.00000 0.00001 0.00004 -0.00007 44 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00003 45 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00001 46 4 C 1S -0.00001 0.00001 0.00001 -0.00005 0.99403 47 2S 0.00035 0.00001 0.00012 -0.00006 0.04186 48 2PX 0.00004 0.00001 -0.00002 0.00009 -0.00005 49 2PY -0.00035 -0.00003 -0.00001 0.00006 -0.00097 50 2PZ -0.00005 0.00000 0.00001 0.00000 -0.00003 51 3S -0.00013 -0.00019 -0.00078 -0.00054 -0.02301 52 3PX -0.00154 0.00016 -0.00015 -0.00366 0.00053 53 3PY 0.00052 -0.00053 -0.00064 -0.00112 -0.01529 54 3PZ 0.00023 -0.00007 -0.00015 0.00030 -0.00153 55 4XX 0.00000 0.00000 -0.00009 0.00006 -0.00700 56 4YY -0.00009 0.00003 0.00002 0.00005 -0.00605 57 4ZZ -0.00008 0.00001 0.00001 -0.00003 -0.00692 58 4XY -0.00002 0.00002 0.00000 -0.00010 -0.00001 59 4XZ -0.00001 0.00000 0.00000 -0.00002 0.00002 60 4YZ 0.00001 0.00000 -0.00001 0.00002 0.00011 61 5 C 1S 0.00001 -0.00001 0.00000 0.00277 0.00513 62 2S 0.00011 0.00000 -0.00001 0.00010 -0.00042 63 2PX -0.00001 0.00000 0.00001 0.00018 -0.00029 64 2PY 0.00001 0.00002 -0.00001 -0.00005 -0.00007 65 2PZ 0.00001 0.00000 0.00000 -0.00003 0.00002 66 3S -0.00103 0.00029 0.00032 0.00338 0.01379 67 3PX -0.00057 0.00033 0.00031 -0.00212 0.01128 68 3PY 0.00091 -0.00018 0.00003 0.00314 0.00353 69 3PZ 0.00013 -0.00005 0.00000 0.00052 -0.00095 70 4XX -0.00002 0.00005 0.00001 -0.00052 -0.00032 71 4YY -0.00010 -0.00008 0.00001 -0.00028 -0.00038 72 4ZZ 0.00000 -0.00002 0.00000 -0.00016 -0.00030 73 4XY 0.00006 -0.00006 -0.00002 -0.00006 0.00007 74 4XZ 0.00001 -0.00001 0.00000 0.00004 0.00001 75 4YZ -0.00002 0.00000 0.00000 -0.00001 -0.00002 76 6 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00005 77 2S 0.00001 0.00001 0.00002 0.00005 0.00028 78 2PX -0.00001 -0.00002 0.00000 0.00014 -0.00001 79 2PY -0.00001 -0.00003 0.00000 0.00011 0.00014 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 81 3S -0.00046 0.00022 -0.00022 -0.00426 -0.00865 82 3PX 0.00007 0.00031 -0.00016 -0.00179 -0.00496 83 3PY 0.00021 0.00016 0.00000 0.00097 0.00274 84 3PZ 0.00001 -0.00002 0.00000 0.00027 0.00077 85 4XX -0.00001 0.00000 0.00000 -0.00004 0.00004 86 4YY 0.00002 0.00001 -0.00001 0.00004 0.00002 87 4ZZ 0.00000 0.00001 0.00001 -0.00002 0.00006 88 4XY 0.00001 -0.00001 -0.00001 -0.00006 0.00004 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 90 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00001 91 7 C 1S 0.00000 0.00000 0.00000 -0.00005 -0.00017 92 2S -0.00001 0.00002 0.00001 -0.00024 -0.00041 93 2PX 0.00001 0.00000 0.00001 -0.00005 -0.00001 94 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00021 -0.00032 0.00003 0.00340 0.00835 97 3PX 0.00008 0.00018 -0.00016 -0.00025 0.00013 98 3PY -0.00015 0.00012 -0.00005 -0.00184 -0.00444 99 3PZ -0.00002 -0.00001 0.00003 -0.00010 -0.00035 100 4XX -0.00001 0.00000 0.00003 0.00003 0.00004 101 4YY 0.00000 0.00000 0.00000 0.00001 -0.00003 102 4ZZ 0.00000 0.00001 0.00001 -0.00008 -0.00013 103 4XY 0.00000 0.00000 0.00000 0.00004 -0.00001 104 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 106 8 C 1S 0.00001 0.00000 0.00000 0.00001 0.00012 107 2S 0.00004 -0.00001 0.00007 0.00006 0.00019 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY -0.00001 0.00001 0.00001 -0.00002 0.00017 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 111 3S -0.00025 -0.00004 -0.00010 -0.00123 -0.00860 112 3PX 0.00026 0.00000 0.00010 0.00158 0.00496 113 3PY 0.00005 -0.00006 0.00031 -0.00001 0.00176 114 3PZ -0.00003 -0.00001 -0.00006 -0.00017 -0.00038 115 4XX 0.00000 0.00000 -0.00003 0.00000 0.00001 116 4YY 0.00002 0.00000 -0.00009 0.00002 0.00007 117 4ZZ 0.00001 0.00000 -0.00001 0.00001 0.00003 118 4XY -0.00002 0.00000 0.00004 0.00000 -0.00001 119 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S -0.00001 0.00000 0.00002 -0.00009 -0.00018 122 2S -0.00007 0.00001 -0.00016 -0.00035 -0.00104 123 10 H 1S 0.00000 0.00000 0.00001 0.00002 0.00008 124 2S 0.00003 -0.00003 0.00001 0.00047 0.00098 125 11 H 1S 0.00001 0.00003 0.00000 -0.00012 -0.00017 126 2S 0.00002 0.00002 -0.00004 -0.00043 -0.00142 127 12 C 1S 0.00001 0.00001 0.00000 0.99396 0.00002 128 2S 0.00001 0.00052 0.00001 0.04104 -0.00018 129 2PX 0.00000 -0.00001 0.00001 0.00009 0.00009 130 2PY -0.00003 -0.00003 0.00000 -0.00092 0.00006 131 2PZ 0.00000 0.00000 0.00000 -0.00009 -0.00001 132 3S 0.00034 -0.00103 0.00008 -0.00769 0.00457 133 3PX 0.00021 0.00007 -0.00002 -0.00058 0.00179 134 3PY -0.00043 0.00129 0.00008 -0.00391 0.00130 135 3PZ -0.00006 0.00011 0.00001 -0.00029 -0.00008 136 4XX 0.00002 -0.00004 0.00000 -0.00732 0.00008 137 4YY 0.00002 -0.00074 0.00001 -0.00643 0.00011 138 4ZZ 0.00000 -0.00006 0.00001 -0.00728 -0.00005 139 4XY -0.00001 -0.00007 0.00000 0.00017 0.00006 140 4XZ 0.00000 -0.00001 0.00000 0.00002 -0.00001 141 4YZ 0.00000 -0.00006 0.00000 0.00007 0.00001 142 13 O 1S -0.00014 0.99400 -0.00001 -0.00016 -0.00003 143 2S 0.00006 0.02264 0.00000 0.00064 -0.00010 144 2PX 0.00000 0.00025 0.00000 0.00000 -0.00001 145 2PY 0.00002 0.00135 0.00000 0.00012 -0.00003 146 2PZ 0.00000 0.00010 0.00000 0.00001 0.00000 147 3S -0.00041 0.00798 0.00004 -0.00353 0.00043 148 3PX -0.00001 0.00018 0.00000 -0.00012 -0.00013 149 3PY -0.00022 0.00029 0.00000 -0.00203 -0.00006 150 3PZ -0.00002 0.00000 0.00000 -0.00017 0.00001 151 4XX 0.00002 -0.00574 0.00000 0.00036 -0.00007 152 4YY 0.00002 -0.00546 -0.00001 -0.00031 -0.00012 153 4ZZ 0.00004 -0.00585 0.00000 0.00048 -0.00011 154 4XY -0.00002 0.00004 0.00000 -0.00006 -0.00002 155 4XZ 0.00000 -0.00001 0.00000 0.00001 -0.00001 156 4YZ 0.00000 0.00004 0.00000 -0.00008 0.00000 157 14 H 1S 0.00002 -0.00005 -0.00001 0.00002 -0.00010 158 2S 0.00013 -0.00018 -0.00004 0.00235 0.00012 159 15 O 1S 0.99398 0.00015 0.00005 0.00001 0.00014 160 2S 0.02283 0.00000 0.00007 0.00006 0.00143 161 2PX -0.00094 0.00001 0.00001 0.00000 0.00002 162 2PY 0.00082 0.00003 0.00001 -0.00002 0.00011 163 2PZ 0.00018 0.00000 -0.00001 0.00000 0.00001 164 3S 0.00710 0.00001 -0.00038 -0.00053 -0.00825 165 3PX 0.00062 -0.00018 0.00000 0.00044 -0.00009 166 3PY -0.00018 -0.00029 -0.00013 -0.00010 -0.00341 167 3PZ -0.00004 -0.00001 0.00003 -0.00006 -0.00034 168 4XX -0.00582 0.00001 0.00004 -0.00001 0.00084 169 4YY -0.00581 -0.00004 0.00002 0.00001 -0.00032 170 4ZZ -0.00573 -0.00001 0.00005 -0.00001 0.00097 171 4XY 0.00002 0.00003 0.00000 0.00006 -0.00002 172 4XZ 0.00003 0.00000 0.00000 0.00001 0.00001 173 4YZ -0.00001 -0.00001 0.00000 -0.00001 -0.00015 174 16 H 1S 0.00050 -0.00008 0.00000 0.00010 0.00020 175 2S -0.00077 -0.00058 -0.00004 -0.00006 -0.00059 176 17 H 1S -0.00002 0.00000 0.00004 0.00000 0.00000 177 2S -0.00001 0.00000 0.00000 -0.00001 0.00013 178 18 H 1S -0.00003 0.00000 -0.00001 0.00000 -0.00005 179 2S -0.00004 0.00001 -0.00007 0.00003 0.00000 180 19 H 1S 0.00007 0.00000 -0.00001 0.00000 -0.00006 181 2S -0.00056 -0.00001 -0.00010 -0.00002 -0.00026 6 7 8 9 10 O O O O O Eigenvalues -- -10.61060 -10.58866 -10.57215 -10.56869 -10.56664 1 1 C 1S -0.00025 0.99407 0.00001 0.00001 -0.00001 2 2S -0.00026 0.04117 -0.00003 0.00000 0.00000 3 2PX 0.00005 -0.00041 -0.00001 0.00002 -0.00001 4 2PY 0.00002 0.00073 0.00000 -0.00001 0.00000 5 2PZ -0.00011 -0.00070 0.00000 0.00001 0.00002 6 3S 0.00072 -0.01295 0.00019 -0.00012 0.00002 7 3PX -0.00098 0.00052 -0.00006 0.00002 -0.00007 8 3PY 0.00056 -0.00024 0.00006 -0.00004 0.00003 9 3PZ 0.00037 -0.00030 -0.00002 0.00001 -0.00010 10 4XX 0.00002 -0.00692 0.00000 0.00000 0.00002 11 4YY 0.00009 -0.00681 0.00000 -0.00002 0.00001 12 4ZZ -0.00007 -0.00670 -0.00001 0.00000 0.00000 13 4XY -0.00009 -0.00013 -0.00001 0.00001 0.00000 14 4XZ 0.00013 0.00014 0.00000 0.00000 0.00001 15 4YZ -0.00002 -0.00026 0.00000 0.00000 -0.00001 16 2 O 1S 0.00010 -0.00005 -0.00003 0.00000 -0.00002 17 2S 0.00115 0.00036 -0.00015 0.00002 -0.00018 18 2PX -0.00009 -0.00007 0.00001 0.00002 0.00001 19 2PY 0.00008 -0.00001 -0.00001 0.00001 0.00000 20 2PZ 0.00008 0.00003 0.00001 -0.00001 0.00001 21 3S -0.00586 -0.00074 0.00116 -0.00056 0.00096 22 3PX 0.00205 0.00094 -0.00029 0.00006 -0.00027 23 3PY -0.00136 -0.00019 0.00014 -0.00010 -0.00003 24 3PZ -0.00085 -0.00041 0.00000 0.00003 0.00000 25 4XX -0.00003 -0.00002 -0.00007 0.00001 -0.00001 26 4YY 0.00043 -0.00008 -0.00009 0.00000 -0.00003 27 4ZZ 0.00067 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4YY -0.00266 27 4ZZ -0.00456 28 4XY 0.00535 29 4XZ 0.00634 30 4YZ 0.00656 31 3 C 1S 1.99378 32 2S 0.69208 33 2PX 0.66152 34 2PY 0.75030 35 2PZ 0.60731 36 3S 0.39884 37 3PX 0.04551 38 3PY 0.09084 39 3PZ 0.39858 40 4XX 0.01660 41 4YY 0.00908 42 4ZZ -0.02146 43 4XY 0.02097 44 4XZ 0.01048 45 4YZ 0.00843 46 4 C 1S 1.99387 47 2S 0.70086 48 2PX 0.78275 49 2PY 0.64978 50 2PZ 0.55911 51 3S 0.41257 52 3PX 0.18751 53 3PY 0.02899 54 3PZ 0.35703 55 4XX 0.00592 56 4YY 0.01744 57 4ZZ -0.02144 58 4XY 0.02071 59 4XZ 0.00633 60 4YZ 0.01823 61 5 C 1S 1.99355 62 2S 0.68601 63 2PX 0.72726 64 2PY 0.75154 65 2PZ 0.62483 66 3S 0.45244 67 3PX 0.14054 68 3PY 0.14425 69 3PZ 0.47567 70 4XX 0.00665 71 4YY 0.00599 72 4ZZ -0.02125 73 4XY 0.01251 74 4XZ 0.00339 75 4YZ 0.00578 76 6 C 1S 1.99356 77 2S 0.69600 78 2PX 0.75369 79 2PY 0.74314 80 2PZ 0.55173 81 3S 0.51212 82 3PX 0.26208 83 3PY 0.23862 84 3PZ 0.42884 85 4XX 0.01298 86 4YY 0.00609 87 4ZZ -0.02037 88 4XY 0.01123 89 4XZ 0.00386 90 4YZ 0.00610 91 7 C 1S 1.99353 92 2S 0.68945 93 2PX 0.74390 94 2PY 0.74390 95 2PZ 0.57977 96 3S 0.51319 97 3PX 0.17150 98 3PY 0.27783 99 3PZ 0.44636 100 4XX 0.00352 101 4YY 0.01795 102 4ZZ -0.02095 103 4XY 0.00987 104 4XZ 0.00581 105 4YZ 0.00242 106 8 C 1S 1.99357 107 2S 0.69805 108 2PX 0.75451 109 2PY 0.75066 110 2PZ 0.54784 111 3S 0.52778 112 3PX 0.24295 113 3PY 0.23124 114 3PZ 0.42249 115 4XX 0.01369 116 4YY 0.00587 117 4ZZ -0.02009 118 4XY 0.00997 119 4XZ 0.00320 120 4YZ 0.00611 121 9 H 1S 0.52267 122 2S 0.29488 123 10 H 1S 0.52598 124 2S 0.30064 125 11 H 1S 0.52480 126 2S 0.30265 127 12 C 1S 1.99363 128 2S 0.71700 129 2PX 0.74926 130 2PY 0.72676 131 2PZ 0.45747 132 3S 0.45484 133 3PX 0.21599 134 3PY 0.10277 135 3PZ 0.28628 136 4XX 0.00688 137 4YY 0.01970 138 4ZZ -0.01972 139 4XY 0.03960 140 4XZ 0.00400 141 4YZ 0.01678 142 13 O 1S 1.99435 143 2S 0.90357 144 2PX 1.11746 145 2PY 0.92207 146 2PZ 0.80821 147 3S 1.02999 148 3PX 0.69416 149 3PY 0.43408 150 3PZ 0.56911 151 4XX -0.00859 152 4YY 0.00412 153 4ZZ -0.00731 154 4XY 0.00684 155 4XZ 0.00045 156 4YZ 0.01077 157 14 H 1S 0.52982 158 2S 0.31745 159 15 O 1S 1.99415 160 2S 0.88868 161 2PX 0.98417 162 2PY 0.86163 163 2PZ 1.07603 164 3S 1.01302 165 3PX 0.59494 166 3PY 0.49598 167 3PZ 0.73344 168 4XX 0.01788 169 4YY 0.01004 170 4ZZ -0.01256 171 4XY 0.00582 172 4XZ 0.00159 173 4YZ 0.00512 174 16 H 1S 0.43159 175 2S 0.09426 176 17 H 1S 0.52817 177 2S 0.29151 178 18 H 1S 0.52817 179 2S 0.32018 180 19 H 1S 0.52246 181 2S 0.28728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.931248 0.231127 -0.041109 -0.006252 -0.000209 0.000025 2 O 0.231127 8.287995 0.241070 -0.059666 0.005412 0.000199 3 C -0.041109 0.241070 4.669531 0.420151 -0.050424 -0.036120 4 C -0.006252 -0.059666 0.420151 4.792139 0.412507 -0.034261 5 C -0.000209 0.005412 -0.050424 0.412507 5.221095 0.489586 6 C 0.000025 0.000199 -0.036120 -0.034261 0.489586 4.966098 7 C -0.000125 0.003949 -0.022083 -0.034534 -0.027423 0.549564 8 C -0.001946 -0.062937 0.593212 -0.072079 -0.031499 -0.046224 9 H 0.000068 -0.000364 -0.030711 0.007047 0.000035 0.004609 10 H 0.000002 -0.000054 0.002837 0.000465 0.003144 -0.034809 11 H 0.000000 0.000002 0.000530 0.003055 -0.044657 0.365501 12 C 0.000004 -0.000051 0.004804 -0.028154 0.303347 -0.035785 13 O 0.000000 0.000000 0.000535 -0.000736 -0.067270 0.003320 14 H 0.000000 0.000000 -0.000009 0.003751 -0.111289 0.004127 15 O -0.006556 0.000118 -0.071697 0.329097 -0.073833 0.003604 16 H 0.000102 -0.000106 0.005376 -0.017114 -0.019157 0.000260 17 H 0.388854 -0.032365 0.003913 -0.000012 0.000010 0.000000 18 H 0.369689 -0.041090 0.001784 -0.000216 0.000108 -0.000029 19 H 0.378251 -0.036598 -0.008736 0.004482 -0.000323 -0.000007 7 8 9 10 11 12 1 C -0.000125 -0.001946 0.000068 0.000002 0.000000 0.000004 2 O 0.003949 -0.062937 -0.000364 -0.000054 0.000002 -0.000051 3 C -0.022083 0.593212 -0.030711 0.002837 0.000530 0.004804 4 C -0.034534 -0.072079 0.007047 0.000465 0.003055 -0.028154 5 C -0.027423 -0.031499 0.000035 0.003144 -0.044657 0.303347 6 C 0.549564 -0.046224 0.004609 -0.034809 0.365501 -0.035785 7 C 4.906497 0.499573 -0.037778 0.368713 -0.032647 0.004261 8 C 0.499573 4.977170 0.354735 -0.032344 0.003812 0.000402 9 H -0.037778 0.354735 0.524524 -0.004477 -0.000143 0.000001 10 H 0.368713 -0.032344 -0.004477 0.527040 -0.003797 -0.000104 11 H -0.032647 0.003812 -0.000143 -0.003797 0.533333 -0.003932 12 C 0.004261 0.000402 0.000001 -0.000104 -0.003932 4.665738 13 O -0.000075 -0.000011 0.000000 0.000000 0.000117 0.479776 14 H 0.000282 -0.000027 0.000000 0.000005 0.006316 0.388522 15 O 0.000019 0.003357 -0.000057 0.000002 -0.000045 -0.003797 16 H 0.000018 -0.000195 0.000004 0.000000 0.000000 -0.003820 17 H 0.000003 -0.000122 -0.000056 0.000000 0.000000 0.000000 18 H -0.000204 0.003179 0.000060 0.000002 0.000000 0.000001 19 H 0.000044 -0.000218 0.000059 0.000000 0.000000 0.000013 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.006556 0.000102 0.388854 0.369689 2 O 0.000000 0.000000 0.000118 -0.000106 -0.032365 -0.041090 3 C 0.000535 -0.000009 -0.071697 0.005376 0.003913 0.001784 4 C -0.000736 0.003751 0.329097 -0.017114 -0.000012 -0.000216 5 C -0.067270 -0.111289 -0.073833 -0.019157 0.000010 0.000108 6 C 0.003320 0.004127 0.003604 0.000260 0.000000 -0.000029 7 C -0.000075 0.000282 0.000019 0.000018 0.000003 -0.000204 8 C -0.000011 -0.000027 0.003357 -0.000195 -0.000122 0.003179 9 H 0.000000 0.000000 -0.000057 0.000004 -0.000056 0.000060 10 H 0.000000 0.000005 0.000002 0.000000 0.000000 0.000002 11 H 0.000117 0.006316 -0.000045 0.000000 0.000000 0.000000 12 C 0.479776 0.388522 -0.003797 -0.003820 0.000000 0.000001 13 O 8.077813 -0.048219 -0.029584 0.063624 0.000000 0.000000 14 H -0.048219 0.602594 -0.000281 0.001501 0.000000 0.000000 15 O -0.029584 -0.000281 8.290030 0.222751 0.000147 0.000076 16 H 0.063624 0.001501 0.222751 0.272435 -0.000003 -0.000006 17 H 0.000000 0.000000 0.000147 -0.000003 0.516836 -0.029983 18 H 0.000000 0.000000 0.000076 -0.000006 -0.029983 0.586471 19 H 0.000001 0.000000 0.006575 0.000187 -0.027534 -0.041497 19 1 C 0.378251 2 O -0.036598 3 C -0.008736 4 C 0.004482 5 C -0.000323 6 C -0.000007 7 C 0.000044 8 C -0.000218 9 H 0.000059 10 H 0.000000 11 H 0.000000 12 C 0.000013 13 O 0.000001 14 H 0.000000 15 O 0.006575 16 H 0.000187 17 H -0.027534 18 H -0.041497 19 H 0.535041 Mulliken charges: 1 1 C -0.243170 2 O -0.536639 3 C 0.317148 4 C 0.280330 5 C -0.009158 6 C -0.199658 7 C -0.178052 8 C -0.187837 9 H 0.182444 10 H 0.173375 11 H 0.172555 12 C 0.228774 13 O -0.479290 14 H 0.152726 15 O -0.669923 16 H 0.474146 17 H 0.180313 18 H 0.151655 19 H 0.190263 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.279060 2 O -0.536639 3 C 0.317148 4 C 0.280330 5 C -0.009158 6 C -0.027103 7 C -0.004676 8 C -0.005393 12 C 0.381500 13 O -0.479290 15 O -0.195778 Electronic spatial extent (au): = 1692.5424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0331 Y= 2.2222 Z= 1.4837 Tot= 2.6722 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.2498 YY= -60.0431 ZZ= -65.1653 XY= -5.6337 XZ= 2.7072 YZ= -0.9417 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5696 YY= 1.7763 ZZ= -3.3459 XY= -5.6337 XZ= 2.7072 YZ= -0.9417 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.3561 YYY= -0.2559 ZZZ= -1.7613 XYY= 10.9959 XXY= 9.2326 XXZ= 9.0393 XZZ= -1.0173 YZZ= -9.3993 YYZ= 1.6175 XYZ= -4.7264 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1228.4550 YYYY= -733.8463 ZZZZ= -100.0211 XXXY= -74.2959 XXXZ= 10.6183 YYYX= 1.8233 YYYZ= 4.8702 ZZZX= -0.5243 ZZZY= 1.1448 XXYY= -340.1986 XXZZ= -229.5485 YYZZ= -158.3043 XXYZ= -2.0709 YYXZ= 0.0142 ZZXY= 5.8830 N-N= 5.982888310304D+02 E-N=-2.445155545568D+03 KE= 5.307186151575D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.671702 29.105032 2 O -19.660876 29.106848 3 O -19.657812 29.104900 4 O -10.655696 15.931979 5 O -10.632638 15.934225 6 O -10.610599 15.933946 7 O -10.588664 15.933861 8 O -10.572149 15.927842 9 O -10.568690 15.930394 10 O -10.566644 15.928600 11 O -10.560064 15.930768 12 O -1.204948 2.430286 13 O -1.182190 2.574896 14 O -1.168444 2.647169 15 O -0.970244 1.554700 16 O -0.876036 1.664800 17 O -0.850391 1.737869 18 O -0.784666 1.624815 19 O -0.754459 1.656629 20 O -0.698137 1.556100 21 O -0.689419 1.653531 22 O -0.611481 1.673703 23 O -0.606521 1.584791 24 O -0.572382 1.659741 25 O -0.548621 1.530071 26 O -0.546012 1.667529 27 O -0.541588 1.418127 28 O -0.524544 1.741096 29 O -0.508197 1.461996 30 O -0.498977 1.569308 31 O -0.482076 1.754547 32 O -0.464795 1.840103 33 O -0.447922 1.430718 34 O -0.439718 1.732218 35 O -0.420512 1.521596 36 O -0.404755 1.627650 37 O -0.360669 2.117318 38 O -0.338413 2.162307 39 O -0.311722 1.414986 40 O -0.278950 1.582316 41 V -0.032022 1.646846 42 V 0.035651 1.519329 43 V 0.081377 1.656797 44 V 0.128985 1.313272 45 V 0.148683 1.231365 46 V 0.169660 1.047503 47 V 0.186142 1.264410 48 V 0.194913 1.795500 49 V 0.206186 1.119503 50 V 0.213304 0.981413 51 V 0.226888 1.612585 52 V 0.230002 1.203203 53 V 0.242634 1.361634 54 V 0.266289 1.829894 55 V 0.299864 2.051535 56 V 0.323554 1.957121 57 V 0.349433 1.688779 58 V 0.371799 2.084738 59 V 0.404040 2.244073 60 V 0.432035 2.074448 61 V 0.444896 2.276319 62 V 0.523007 1.930739 63 V 0.542786 2.019431 64 V 0.554887 2.030286 65 V 0.570308 1.962530 66 V 0.578698 2.066408 67 V 0.581562 2.156077 68 V 0.601898 2.037348 69 V 0.607427 1.995628 70 V 0.618288 1.938801 71 V 0.628367 2.417690 72 V 0.644701 2.095396 73 V 0.653119 2.204469 74 V 0.678231 2.258482 75 V 0.681873 2.681548 76 V 0.685231 2.238605 77 V 0.713744 2.259751 78 V 0.728075 2.284961 79 V 0.743588 3.106323 80 V 0.780103 2.731481 81 V 0.817553 2.255998 82 V 0.845960 2.387827 83 V 0.858486 2.626167 84 V 0.874041 2.636498 85 V 0.885196 2.737077 86 V 0.904956 2.708691 87 V 0.922659 2.855508 88 V 0.933476 2.620924 89 V 0.938307 2.571997 90 V 0.951514 2.621283 91 V 0.981791 2.713613 92 V 0.991923 2.521410 93 V 1.003456 2.709208 94 V 1.009377 2.829184 95 V 1.045855 3.365963 96 V 1.067038 3.000278 97 V 1.071797 2.559609 98 V 1.097007 2.488682 99 V 1.114959 2.418755 100 V 1.132603 2.842138 101 V 1.145776 2.993611 102 V 1.153928 2.608125 103 V 1.187415 2.767788 104 V 1.249265 2.798071 105 V 1.258613 2.660761 106 V 1.272797 2.755311 107 V 1.319617 2.857788 108 V 1.340887 3.009727 109 V 1.348438 2.488606 110 V 1.376345 2.874213 111 V 1.389424 2.761169 112 V 1.427686 2.713105 113 V 1.468029 2.662481 114 V 1.492134 2.826272 115 V 1.507532 2.703151 116 V 1.511395 2.832579 117 V 1.526964 2.733263 118 V 1.563469 2.760047 119 V 1.614564 2.822045 120 V 1.664629 2.869223 121 V 1.691030 2.886847 122 V 1.765377 2.879639 123 V 1.768785 3.070184 124 V 1.778631 2.954103 125 V 1.787804 3.226664 126 V 1.803008 2.988243 127 V 1.821347 3.042184 128 V 1.866973 3.099458 129 V 1.884938 3.270559 130 V 1.931029 3.262966 131 V 1.950968 3.210751 132 V 1.963290 3.292312 133 V 1.977012 3.278124 134 V 1.997443 3.633350 135 V 2.014314 3.314347 136 V 2.063726 3.438123 137 V 2.064928 3.399695 138 V 2.119182 3.695594 139 V 2.129520 3.692176 140 V 2.153477 3.705292 141 V 2.181417 3.418979 142 V 2.224546 3.537691 143 V 2.272175 3.655814 144 V 2.282135 3.579521 145 V 2.287030 3.532656 146 V 2.322245 3.624517 147 V 2.336420 3.614196 148 V 2.346906 3.769392 149 V 2.378371 3.887729 150 V 2.423644 4.209689 151 V 2.439483 3.770527 152 V 2.476074 3.747420 153 V 2.546238 3.939331 154 V 2.579821 4.380903 155 V 2.604187 4.089899 156 V 2.617038 3.957356 157 V 2.628337 4.094422 158 V 2.704049 4.176841 159 V 2.714686 4.101533 160 V 2.742959 4.538692 161 V 2.776519 4.506302 162 V 2.826257 4.580243 163 V 2.839560 4.501087 164 V 2.906428 4.691240 165 V 2.931194 4.747641 166 V 2.983211 4.944276 167 V 3.049709 4.836093 168 V 3.119032 4.964586 169 V 3.273252 5.164585 170 V 3.443852 5.310036 171 V 3.948572 10.702415 172 V 3.982911 10.332234 173 V 4.103570 10.317452 174 V 4.119001 10.272124 175 V 4.215430 10.530812 176 V 4.240165 10.467007 177 V 4.294191 10.431798 178 V 4.347619 10.343279 179 V 4.444729 10.265549 180 V 4.588442 10.814586 181 V 5.003045 11.687386 Total kinetic energy from orbitals= 5.307186151575D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/263320/Gau-539.EIn" output file "/scratch/webmo-13362/263320/Gau-539.EOu" message file "/scratch/webmo-13362/263320/Gau-539.EMs" fchk file "/scratch/webmo-13362/263320/Gau-539.EFC" mat. el file "/scratch/webmo-13362/263320/Gau-539.EUF" Writing Wrt12E file "/scratch/webmo-13362/263320/Gau-539.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 16471 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: o-Vanillin NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.58863 2 C 1 s Val( 2s) 1.10556 -0.22817 3 C 1 s Ryd( 3s) 0.00125 1.19374 4 C 1 s Ryd( 4s) 0.00003 4.26404 5 C 1 px Val( 2p) 1.19232 -0.09995 6 C 1 px Ryd( 3p) 0.00154 0.71459 7 C 1 py Val( 2p) 1.05386 -0.07558 8 C 1 py Ryd( 3p) 0.00100 0.64943 9 C 1 pz Val( 2p) 0.95518 -0.05902 10 C 1 pz Ryd( 3p) 0.00268 0.61296 11 C 1 dxy Ryd( 3d) 0.00157 2.20025 12 C 1 dxz Ryd( 3d) 0.00097 1.99456 13 C 1 dyz Ryd( 3d) 0.00177 2.25551 14 C 1 dx2y2 Ryd( 3d) 0.00097 1.96462 15 C 1 dz2 Ryd( 3d) 0.00149 2.12901 16 O 2 s Cor( 1s) 2.00000 -19.65778 17 O 2 s Val( 2s) 1.59097 -0.77063 18 O 2 s Ryd( 3s) 0.00076 2.17756 19 O 2 s Ryd( 4s) 0.00005 3.66266 20 O 2 px Val( 2p) 1.59725 -0.33385 21 O 2 px Ryd( 3p) 0.00225 1.33043 22 O 2 py Val( 2p) 1.68373 -0.33861 23 O 2 py Ryd( 3p) 0.00259 1.39003 24 O 2 pz Val( 2p) 1.67333 -0.35295 25 O 2 pz Ryd( 3p) 0.00168 1.22166 26 O 2 dxy Ryd( 3d) 0.00142 2.38240 27 O 2 dxz Ryd( 3d) 0.00210 2.11100 28 O 2 dyz Ryd( 3d) 0.00220 2.25141 29 O 2 dx2y2 Ryd( 3d) 0.00093 2.28776 30 O 2 dz2 Ryd( 3d) 0.00234 2.15897 31 C 3 s Cor( 1s) 2.00000 -10.61057 32 C 3 s Val( 2s) 0.83372 -0.08082 33 C 3 s Ryd( 3s) 0.00111 1.20433 34 C 3 s Ryd( 4s) 0.00015 4.13940 35 C 3 px Val( 2p) 0.84933 0.00806 36 C 3 px Ryd( 3p) 0.00714 1.05882 37 C 3 py Val( 2p) 1.00932 -0.01672 38 C 3 py Ryd( 3p) 0.00504 1.07764 39 C 3 pz Val( 2p) 1.02506 -0.12206 40 C 3 pz Ryd( 3p) 0.00321 0.72735 41 C 3 dxy Ryd( 3d) 0.00135 2.49245 42 C 3 dxz Ryd( 3d) 0.00111 2.06264 43 C 3 dyz Ryd( 3d) 0.00086 2.01513 44 C 3 dx2y2 Ryd( 3d) 0.00167 2.52401 45 C 3 dz2 Ryd( 3d) 0.00056 2.36598 46 C 4 s Cor( 1s) 2.00000 -10.63260 47 C 4 s Val( 2s) 0.83474 -0.08924 48 C 4 s Ryd( 3s) 0.00139 1.29847 49 C 4 s Ryd( 4s) 0.00015 4.03245 50 C 4 px Val( 2p) 1.07400 -0.03400 51 C 4 px Ryd( 3p) 0.00465 1.03959 52 C 4 py Val( 2p) 0.78251 0.00789 53 C 4 py Ryd( 3p) 0.00835 1.01024 54 C 4 pz Val( 2p) 0.92548 -0.12390 55 C 4 pz Ryd( 3p) 0.00049 0.70540 56 C 4 dxy Ryd( 3d) 0.00147 2.50137 57 C 4 dxz Ryd( 3d) 0.00056 1.97237 58 C 4 dyz Ryd( 3d) 0.00230 2.04457 59 C 4 dx2y2 Ryd( 3d) 0.00122 2.49728 60 C 4 dz2 Ryd( 3d) 0.00054 2.36280 61 C 5 s Cor( 1s) 2.00000 -10.56870 62 C 5 s Val( 2s) 0.90798 -0.09876 63 C 5 s Ryd( 3s) 0.00050 1.10193 64 C 5 s Ryd( 4s) 0.00009 4.23909 65 C 5 px Val( 2p) 1.10164 -0.05998 66 C 5 px Ryd( 3p) 0.00356 1.24905 67 C 5 py Val( 2p) 1.10958 -0.05126 68 C 5 py Ryd( 3p) 0.00487 1.22697 69 C 5 pz Val( 2p) 1.13044 -0.13591 70 C 5 pz Ryd( 3p) 0.00094 0.75033 71 C 5 dxy Ryd( 3d) 0.00075 2.49366 72 C 5 dxz Ryd( 3d) 0.00028 1.96093 73 C 5 dyz Ryd( 3d) 0.00053 1.97039 74 C 5 dx2y2 Ryd( 3d) 0.00048 2.49501 75 C 5 dz2 Ryd( 3d) 0.00058 2.32613 76 C 6 s Cor( 1s) 2.00000 -10.57207 77 C 6 s Val( 2s) 0.95260 -0.11021 78 C 6 s Ryd( 3s) 0.00053 1.47877 79 C 6 s Ryd( 4s) 0.00003 3.84960 80 C 6 px Val( 2p) 1.17539 -0.06191 81 C 6 px Ryd( 3p) 0.00487 1.09718 82 C 6 py Val( 2p) 1.07756 -0.02830 83 C 6 py Ryd( 3p) 0.00375 0.83714 84 C 6 pz Val( 2p) 0.98198 -0.12134 85 C 6 pz Ryd( 3p) 0.00076 0.67069 86 C 6 dxy Ryd( 3d) 0.00075 2.41707 87 C 6 dxz Ryd( 3d) 0.00050 1.89343 88 C 6 dyz Ryd( 3d) 0.00053 1.95383 89 C 6 dx2y2 Ryd( 3d) 0.00077 2.39242 90 C 6 dz2 Ryd( 3d) 0.00066 2.26267 91 C 7 s Cor( 1s) 2.00000 -10.56007 92 C 7 s Val( 2s) 0.95897 -0.11024 93 C 7 s Ryd( 3s) 0.00054 1.44386 94 C 7 s Ryd( 4s) 0.00003 3.88327 95 C 7 px Val( 2p) 1.05325 -0.01494 96 C 7 px Ryd( 3p) 0.00445 0.72664 97 C 7 py Val( 2p) 1.20639 -0.06507 98 C 7 py Ryd( 3p) 0.00500 1.16889 99 C 7 pz Val( 2p) 1.03915 -0.11843 100 C 7 pz Ryd( 3p) 0.00098 0.66979 101 C 7 dxy Ryd( 3d) 0.00069 2.40678 102 C 7 dxz Ryd( 3d) 0.00050 2.00182 103 C 7 dyz Ryd( 3d) 0.00043 1.85392 104 C 7 dx2y2 Ryd( 3d) 0.00085 2.37618 105 C 7 dz2 Ryd( 3d) 0.00070 2.26820 106 C 8 s Cor( 1s) 2.00000 -10.56660 107 C 8 s Val( 2s) 0.97431 -0.12069 108 C 8 s Ryd( 3s) 0.00073 1.23019 109 C 8 s Ryd( 4s) 0.00007 4.11245 110 C 8 px Val( 2p) 1.17999 -0.05815 111 C 8 px Ryd( 3p) 0.00509 1.13721 112 C 8 py Val( 2p) 1.09095 -0.03170 113 C 8 py Ryd( 3p) 0.00418 0.82808 114 C 8 pz Val( 2p) 0.97366 -0.11633 115 C 8 pz Ryd( 3p) 0.00068 0.67643 116 C 8 dxy Ryd( 3d) 0.00068 2.39821 117 C 8 dxz Ryd( 3d) 0.00044 1.88059 118 C 8 dyz Ryd( 3d) 0.00062 1.97754 119 C 8 dx2y2 Ryd( 3d) 0.00087 2.39454 120 C 8 dz2 Ryd( 3d) 0.00069 2.26172 121 H 9 s Val( 1s) 0.73826 0.12940 122 H 9 s Ryd( 2s) 0.00103 0.62412 123 H 10 s Val( 1s) 0.74706 0.13001 124 H 10 s Ryd( 2s) 0.00062 0.61196 125 H 11 s Val( 1s) 0.75259 0.11295 126 H 11 s Ryd( 2s) 0.00100 0.62501 127 C 12 s Cor( 1s) 2.00000 -10.65567 128 C 12 s Val( 2s) 0.93213 -0.16540 129 C 12 s Ryd( 3s) 0.00615 1.16290 130 C 12 s Ryd( 4s) 0.00016 3.71083 131 C 12 px Val( 2p) 1.07254 -0.05763 132 C 12 px Ryd( 3p) 0.00238 0.78377 133 C 12 py Val( 2p) 0.82526 0.02288 134 C 12 py Ryd( 3p) 0.01489 0.85047 135 C 12 pz Val( 2p) 0.72890 -0.12514 136 C 12 pz Ryd( 3p) 0.00049 0.60226 137 C 12 dxy Ryd( 3d) 0.00357 2.46726 138 C 12 dxz Ryd( 3d) 0.00042 1.85767 139 C 12 dyz Ryd( 3d) 0.00222 2.09678 140 C 12 dx2y2 Ryd( 3d) 0.00140 2.41549 141 C 12 dz2 Ryd( 3d) 0.00047 2.21267 142 O 13 s Cor( 1s) 2.00000 -19.66068 143 O 13 s Val( 2s) 1.70206 -0.79390 144 O 13 s Ryd( 3s) 0.00094 1.89499 145 O 13 s Ryd( 4s) 0.00005 3.64813 146 O 13 px Val( 2p) 1.87289 -0.36437 147 O 13 px Ryd( 3p) 0.00306 1.30453 148 O 13 py Val( 2p) 1.58540 -0.35076 149 O 13 py Ryd( 3p) 0.00052 1.28221 150 O 13 pz Val( 2p) 1.40688 -0.30278 151 O 13 pz Ryd( 3p) 0.00071 1.05667 152 O 13 dxy Ryd( 3d) 0.00313 2.16836 153 O 13 dxz Ryd( 3d) 0.00019 1.85259 154 O 13 dyz Ryd( 3d) 0.00401 2.05074 155 O 13 dx2y2 Ryd( 3d) 0.00432 2.43983 156 O 13 dz2 Ryd( 3d) 0.00134 2.08572 157 H 14 s Val( 1s) 0.82701 0.05224 158 H 14 s Ryd( 2s) 0.00225 0.66258 159 O 15 s Cor( 1s) 2.00000 -19.67167 160 O 15 s Val( 2s) 1.64580 -0.81610 161 O 15 s Ryd( 3s) 0.00022 2.31544 162 O 15 s Ryd( 4s) 0.00009 3.65925 163 O 15 px Val( 2p) 1.71951 -0.38885 164 O 15 px Ryd( 3p) 0.00172 1.46059 165 O 15 py Val( 2p) 1.49845 -0.34394 166 O 15 py Ryd( 3p) 0.00160 1.29902 167 O 15 pz Val( 2p) 1.82984 -0.38455 168 O 15 pz Ryd( 3p) 0.00178 1.06934 169 O 15 dxy Ryd( 3d) 0.00176 2.19593 170 O 15 dxz Ryd( 3d) 0.00132 1.81789 171 O 15 dyz Ryd( 3d) 0.00173 2.01410 172 O 15 dx2y2 Ryd( 3d) 0.00395 2.58358 173 O 15 dz2 Ryd( 3d) 0.00216 2.21373 174 H 16 s Val( 1s) 0.46189 0.20431 175 H 16 s Ryd( 2s) 0.00414 0.76736 176 H 17 s Val( 1s) 0.77248 0.11752 177 H 17 s Ryd( 2s) 0.00050 0.66703 178 H 18 s Val( 1s) 0.79856 0.09203 179 H 18 s Ryd( 2s) 0.00140 0.69886 180 H 19 s Val( 1s) 0.77645 0.11794 181 H 19 s Ryd( 2s) 0.00136 0.74679 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.32019 1.99999 4.30692 0.01327 6.32019 O 2 -0.56161 2.00000 6.54529 0.01633 8.56161 C 3 0.26036 2.00000 3.71744 0.02220 5.73964 C 4 0.36216 2.00000 3.61673 0.02112 5.63784 C 5 -0.26219 2.00000 4.24963 0.01256 6.26219 C 6 -0.20067 2.00000 4.18753 0.01315 6.20067 C 7 -0.27193 2.00000 4.25775 0.01418 6.27193 C 8 -0.23296 2.00000 4.21892 0.01404 6.23296 H 9 0.26071 0.00000 0.73826 0.00103 0.73929 H 10 0.25232 0.00000 0.74706 0.00062 0.74768 H 11 0.24641 0.00000 0.75259 0.00100 0.75359 C 12 0.40905 2.00000 3.55882 0.03214 5.59095 O 13 -0.58549 2.00000 6.56724 0.01826 8.58549 H 14 0.17074 0.00000 0.82701 0.00225 0.82926 O 15 -0.70993 2.00000 6.69360 0.01633 8.70993 H 16 0.53397 0.00000 0.46189 0.00414 0.46603 H 17 0.22702 0.00000 0.77248 0.00050 0.77298 H 18 0.20004 0.00000 0.79856 0.00140 0.79996 H 19 0.22220 0.00000 0.77645 0.00136 0.77780 ==================================================================== * Total * 0.00000 21.99997 57.79418 0.20586 80.00000 Natural Population --------------------------------------------------------- Core 21.99997 ( 99.9998% of 22) Valence 57.79418 ( 99.6451% of 58) Natural Minimal Basis 79.79414 ( 99.7427% of 80) Natural Rydberg Basis 0.20586 ( 0.2573% of 80) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.20)3p( 0.01)3d( 0.01) O 2 [core]2s( 1.59)2p( 4.95)3p( 0.01)3d( 0.01) C 3 [core]2s( 0.83)2p( 2.88)3p( 0.02)3d( 0.01) C 4 [core]2s( 0.83)2p( 2.78)3p( 0.01)3d( 0.01) C 5 [core]2s( 0.91)2p( 3.34)3p( 0.01) C 6 [core]2s( 0.95)2p( 3.23)3p( 0.01) C 7 [core]2s( 0.96)2p( 3.30)3p( 0.01) C 8 [core]2s( 0.97)2p( 3.24)3p( 0.01) H 9 1s( 0.74) H 10 1s( 0.75) H 11 1s( 0.75) C 12 [core]2s( 0.93)2p( 2.63)3s( 0.01)3p( 0.02)3d( 0.01) O 13 [core]2s( 1.70)2p( 4.87)3d( 0.01) H 14 1s( 0.83) O 15 [core]2s( 1.65)2p( 5.05)3p( 0.01)3d( 0.01) H 16 1s( 0.46) H 17 1s( 0.77) H 18 1s( 0.80) H 19 1s( 0.78) 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 76.59395 3.40605 11 21 0 8 4 4 2 2 1.88 76.59420 3.40580 11 21 0 8 3 4 3 2 1.87 76.59420 3.40580 11 21 0 8 3 4 4 2 1.83 76.43914 3.56086 11 20 0 9 3 4 5 2 1.71 77.11365 2.88635 11 21 0 8 2 4 6 2 1.68 77.76201 2.23799 11 22 0 7 1 4 7 2 1.64 77.76201 2.23799 11 22 0 7 1 4 8 2 1.62 78.25176 1.74824 11 23 0 6 0 4 9 2 1.59 78.25176 1.74824 11 23 0 6 0 4 10 2 1.57 77.83521 2.16479 11 22 0 7 0 5 11 2 1.55 77.83521 2.16479 11 22 0 7 0 5 12 2 1.45 77.83521 2.16479 11 22 0 7 0 5 13 2 1.41 77.83521 2.16479 11 22 0 7 0 5 14 2 1.40 77.25398 2.74602 11 21 0 8 0 5 15 2 1.62 78.25176 1.74824 11 23 0 6 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 21.99997 (100.000% of 22) Valence Lewis 56.25179 ( 96.986% of 58) ================== ============================= Total Lewis 78.25176 ( 97.815% of 80) ----------------------------------------------------- Valence non-Lewis 1.62561 ( 2.032% of 80) Rydberg non-Lewis 0.12263 ( 0.153% of 80) ================== ============================= Total non-Lewis 1.74824 ( 2.185% 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 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 10. (2.00000) CR ( 1) O 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) O 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.95527) LP ( 1) O 2 s( 33.96%)p 1.94( 65.94%)d 0.00( 0.10%) 0.0000 0.5827 0.0053 -0.0014 0.5966 -0.0015 0.3798 -0.0039 -0.3991 0.0011 -0.0119 0.0245 0.0092 -0.0099 -0.0064 13. (1.91390) LP ( 2) O 2 s( 7.85%)p11.72( 92.03%)d 0.01( 0.12%) 0.0000 0.2803 0.0020 -0.0013 -0.2763 0.0043 -0.6636 0.0032 -0.6353 0.0022 0.0115 0.0061 -0.0191 0.0054 -0.0246 14. (1.97535) LP ( 1) O 13 s( 56.37%)p 0.77( 43.57%)d 0.00( 0.06%) 0.0000 0.7507 0.0068 -0.0017 -0.2623 -0.0007 -0.6052 -0.0059 -0.0253 -0.0005 -0.0154 -0.0007 -0.0015 0.0145 0.0119 15. (1.88078) LP ( 2) O 13 s( 2.19%)p44.57( 97.64%)d 0.08( 0.17%) 0.0000 0.1474 0.0136 0.0019 0.9532 -0.0161 -0.2252 0.0029 -0.1297 0.0022 0.0349 0.0003 -0.0054 0.0202 -0.0033 16. (1.97455) LP ( 1) O 15 s( 40.71%)p 1.45( 59.19%)d 0.00( 0.09%) 0.0000 0.6381 0.0026 0.0006 0.6087 -0.0062 -0.4559 0.0000 -0.1162 -0.0008 0.0265 0.0068 -0.0048 -0.0072 0.0112 17. (1.83504) LP ( 2) O 15 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0006 0.0002 0.0007 0.1115 -0.0020 -0.1022 0.0018 0.9877 -0.0072 0.0056 -0.0240 0.0281 0.0002 0.0107 18. (1.98254) BD ( 1) C 1- O 2 ( 31.65%) 0.5626* C 1 s( 20.13%)p 3.96( 79.64%)d 0.01( 0.23%) 0.0000 0.4475 -0.0323 0.0016 -0.2860 0.0118 0.5423 0.0207 -0.6462 -0.0486 -0.0170 0.0190 -0.0366 -0.0115 0.0126 ( 68.35%) 0.8267* O 2 s( 26.45%)p 2.78( 73.40%)d 0.01( 0.16%) 0.0000 0.5142 -0.0072 0.0013 0.2511 0.0190 -0.5048 -0.0075 0.6447 -0.0035 -0.0038 -0.0013 -0.0295 -0.0059 0.0253 19. (1.99156) BD ( 1) C 1- H 17 ( 61.45%) 0.7839* C 1 s( 25.95%)p 2.85( 73.96%)d 0.00( 0.09%) 0.0000 0.5094 -0.0053 0.0004 0.7518 -0.0125 -0.3290 0.0066 -0.2568 0.0006 -0.0160 -0.0156 0.0063 0.0169 -0.0096 ( 38.55%) 0.6209* H 17 s(100.00%) 1.0000 0.0011 20. (1.99768) BD ( 1) C 1- H 18 ( 60.54%) 0.7781* C 1 s( 26.41%)p 2.78( 73.49%)d 0.00( 0.09%) 0.0000 0.5138 0.0101 -0.0003 0.1015 0.0116 0.4741 -0.0124 0.7068 0.0041 0.0027 0.0056 0.0243 -0.0078 0.0158 ( 39.46%) 0.6282* H 18 s(100.00%) 1.0000 0.0037 21. (1.99711) BD ( 1) C 1- H 19 ( 61.69%) 0.7855* C 1 s( 27.58%)p 2.62( 72.33%)d 0.00( 0.09%) 0.0000 0.5251 0.0101 -0.0006 -0.5837 0.0163 -0.6084 -0.0072 0.1100 0.0026 0.0249 -0.0047 -0.0057 -0.0012 -0.0143 ( 38.31%) 0.6189* H 19 s(100.00%) 1.0000 0.0038 22. (1.98993) BD ( 1) O 2- C 3 ( 66.34%) 0.8145* O 2 s( 31.69%)p 2.15( 68.15%)d 0.01( 0.17%) 0.0000 0.5629 -0.0043 0.0021 -0.7091 -0.0041 0.3985 0.0060 0.1400 -0.0095 -0.0238 -0.0232 0.0069 0.0206 -0.0095 ( 33.66%) 0.5801* C 3 s( 26.39%)p 2.78( 73.47%)d 0.01( 0.14%) 0.0000 0.5135 -0.0151 0.0044 0.7304 0.0351 -0.4267 0.0001 -0.1309 -0.0277 -0.0277 -0.0076 0.0036 0.0147 -0.0177 23. (1.97756) BD ( 1) C 3- C 4 ( 49.28%) 0.7020* C 3 s( 35.56%)p 1.81( 64.39%)d 0.00( 0.05%) 0.0000 0.5963 0.0076 -0.0010 -0.6692 0.0063 -0.4404 -0.0133 0.0420 -0.0074 0.0168 -0.0018 -0.0017 0.0079 -0.0126 ( 50.72%) 0.7122* C 4 s( 35.71%)p 1.80( 64.24%)d 0.00( 0.04%) 0.0000 0.5976 0.0078 -0.0013 0.7164 -0.0060 0.3562 -0.0315 -0.0364 -0.0044 0.0138 -0.0011 -0.0005 0.0110 -0.0111 24. (1.97869) BD ( 1) C 3- C 8 ( 50.25%) 0.7089* C 3 s( 37.79%)p 1.64( 62.17%)d 0.00( 0.04%) 0.0000 0.6148 -0.0005 -0.0009 0.0362 0.0321 0.7842 -0.0002 0.0655 -0.0023 0.0004 -0.0010 0.0034 -0.0161 -0.0114 ( 49.75%) 0.7053* C 8 s( 34.99%)p 1.86( 64.95%)d 0.00( 0.06%) 0.0000 0.5915 -0.0058 0.0028 -0.0010 0.0283 -0.8034 -0.0136 -0.0543 -0.0063 0.0025 -0.0009 0.0034 -0.0191 -0.0160 25. (1.68298) BD ( 2) C 3- C 8 ( 52.28%) 0.7231* C 3 s( 0.02%)p99.99( 99.94%)d 1.79( 0.04%) 0.0000 0.0027 0.0145 0.0002 0.1231 -0.0179 -0.0896 0.0165 0.9876 -0.0183 0.0016 -0.0101 0.0164 0.0005 0.0044 ( 47.72%) 0.6908* C 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0024 0.0056 0.0010 0.1100 0.0019 -0.0690 0.0051 0.9912 -0.0065 -0.0012 -0.0113 -0.0211 -0.0028 -0.0006 26. (1.97407) BD ( 1) C 4- C 5 ( 49.16%) 0.7011* C 4 s( 37.59%)p 1.66( 62.37%)d 0.00( 0.04%) 0.0000 0.6131 0.0057 0.0000 -0.6889 0.0063 0.3680 -0.0091 0.1168 -0.0007 -0.0137 -0.0046 0.0029 0.0075 -0.0109 ( 50.84%) 0.7130* C 5 s( 33.57%)p 1.98( 66.38%)d 0.00( 0.05%) 0.0000 0.5794 0.0003 -0.0011 0.6765 -0.0060 -0.4400 -0.0097 -0.1115 -0.0007 -0.0150 -0.0050 0.0034 0.0059 -0.0148 27. (1.62099) BD ( 2) C 4- C 5 ( 41.32%) 0.6428* C 4 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0087 -0.0033 -0.0004 -0.1069 0.0042 0.0991 -0.0021 -0.9890 -0.0053 -0.0030 0.0122 -0.0167 0.0005 -0.0060 ( 58.68%) 0.7661* C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 -0.0016 -0.0002 -0.1079 0.0021 0.0851 -0.0002 -0.9904 0.0044 0.0015 -0.0087 0.0053 -0.0004 0.0027 28. (1.99421) BD ( 1) C 4- O 15 ( 33.81%) 0.5815* C 4 s( 26.47%)p 2.77( 73.39%)d 0.01( 0.15%) 0.0000 0.5138 -0.0258 0.0038 -0.0106 0.0135 -0.8516 -0.0453 -0.0794 -0.0075 -0.0014 0.0002 0.0060 -0.0328 -0.0186 ( 66.19%) 0.8136* O 15 s( 34.16%)p 1.92( 65.66%)d 0.01( 0.18%) 0.0000 0.5844 -0.0008 0.0037 0.0075 0.0038 0.8061 0.0072 0.0822 0.0002 -0.0126 -0.0023 0.0094 -0.0317 -0.0239 29. (1.97315) BD ( 1) C 5- C 6 ( 51.56%) 0.7181* C 5 s( 35.52%)p 1.81( 64.44%)d 0.00( 0.04%) 0.0000 0.5959 -0.0069 -0.0010 0.0204 -0.0140 0.7996 0.0053 0.0665 0.0020 0.0008 -0.0013 0.0030 -0.0131 -0.0143 ( 48.44%) 0.6960* C 6 s( 34.40%)p 1.91( 65.54%)d 0.00( 0.06%) 0.0000 0.5865 -0.0073 0.0015 -0.0387 -0.0210 -0.8063 -0.0104 -0.0574 0.0017 -0.0011 -0.0012 0.0037 -0.0181 -0.0156 30. (1.98368) BD ( 1) C 5- C 12 ( 52.95%) 0.7277* C 5 s( 30.84%)p 2.24( 69.12%)d 0.00( 0.04%) 0.0000 0.5553 0.0027 0.0025 -0.7278 -0.0023 -0.3993 0.0078 0.0450 0.0011 0.0143 -0.0021 -0.0002 0.0078 -0.0131 ( 47.05%) 0.6859* C 12 s( 37.51%)p 1.66( 62.43%)d 0.00( 0.06%) 0.0000 0.6124 0.0045 -0.0029 0.7125 -0.0043 0.3375 0.0149 -0.0500 0.0019 0.0169 -0.0020 -0.0017 0.0144 -0.0097 31. (1.98076) BD ( 1) C 6- C 7 ( 50.47%) 0.7104* C 6 s( 36.48%)p 1.74( 63.46%)d 0.00( 0.05%) 0.0000 0.6039 -0.0106 -0.0007 0.6808 -0.0029 0.4096 0.0355 -0.0459 0.0029 0.0134 -0.0033 -0.0004 0.0112 -0.0151 ( 49.53%) 0.7038* C 7 s( 35.56%)p 1.81( 64.38%)d 0.00( 0.06%) 0.0000 0.5962 -0.0110 -0.0004 -0.7104 -0.0329 -0.3669 0.0198 0.0544 0.0053 0.0168 -0.0029 -0.0004 0.0073 -0.0162 32. (1.71321) BD ( 2) C 6- C 7 ( 47.85%) 0.6917* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0006 -0.0001 0.0000 -0.1132 0.0009 0.0764 -0.0004 -0.9903 0.0079 0.0016 -0.0219 -0.0017 -0.0027 0.0042 ( 52.15%) 0.7222* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0008 -0.0001 -0.0001 -0.1142 0.0012 0.0756 -0.0009 -0.9903 0.0125 0.0014 0.0107 0.0190 0.0026 0.0002 33. (1.98129) BD ( 1) C 6- H 11 ( 62.44%) 0.7902* C 6 s( 29.05%)p 2.44( 70.89%)d 0.00( 0.06%) 0.0000 0.5388 0.0142 -0.0007 -0.7216 0.0187 0.4178 0.0020 0.1150 -0.0020 -0.0170 -0.0054 0.0031 0.0106 -0.0138 ( 37.56%) 0.6128* H 11 s(100.00%) 1.0000 0.0024 34. (1.97768) BD ( 1) C 7- C 8 ( 49.67%) 0.7048* C 7 s( 34.54%)p 1.89( 65.40%)d 0.00( 0.06%) 0.0000 0.5877 -0.0070 0.0007 0.6918 0.0316 -0.4023 0.0204 -0.1100 -0.0020 -0.0168 -0.0049 0.0035 0.0054 -0.0155 ( 50.33%) 0.7094* C 8 s( 35.91%)p 1.78( 64.04%)d 0.00( 0.05%) 0.0000 0.5991 -0.0115 0.0004 -0.6628 0.0063 0.4345 0.0353 0.1051 0.0024 -0.0139 -0.0049 0.0028 0.0099 -0.0147 35. (1.98282) BD ( 1) C 7- H 10 ( 62.71%) 0.7919* C 7 s( 29.83%)p 2.35( 70.11%)d 0.00( 0.06%) 0.0000 0.5460 0.0144 -0.0001 0.0314 -0.0003 0.8344 -0.0157 0.0605 -0.0014 0.0015 -0.0004 0.0033 -0.0196 -0.0143 ( 37.29%) 0.6107* H 10 s(100.00%) 1.0000 0.0016 36. (1.97931) BD ( 1) C 8- H 9 ( 63.06%) 0.7941* C 8 s( 29.04%)p 2.44( 70.90%)d 0.00( 0.06%) 0.0000 0.5387 0.0130 -0.0029 0.7396 -0.0161 0.3987 -0.0028 -0.0530 0.0009 0.0155 -0.0031 -0.0008 0.0124 -0.0140 ( 36.94%) 0.6078* H 9 s(100.00%) 1.0000 0.0020 37. (1.99716) BD ( 1) C 12- O 13 ( 33.84%) 0.5817* C 12 s( 30.85%)p 2.24( 68.99%)d 0.01( 0.16%) 0.0000 0.5520 -0.0613 0.0059 -0.0884 -0.0312 -0.8199 -0.0711 -0.0625 -0.0030 0.0058 0.0013 0.0051 -0.0357 -0.0164 ( 66.16%) 0.8134* O 13 s( 41.45%)p 1.40( 58.22%)d 0.01( 0.33%) 0.0000 0.6436 -0.0166 0.0024 0.0878 -0.0032 0.7553 0.0146 0.0614 0.0017 0.0148 0.0015 0.0072 -0.0479 -0.0269 38. (1.98425) BD ( 2) C 12- O 13 ( 31.54%) 0.5616* C 12 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0016 -0.0004 0.0001 -0.1127 0.0023 0.0886 -0.0022 -0.9879 0.0204 0.0060 0.0026 0.0535 0.0051 0.0080 ( 68.46%) 0.8274* O 13 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0016 0.0000 0.0000 -0.1128 -0.0012 0.0921 0.0009 -0.9877 -0.0099 -0.0051 -0.0116 -0.0531 -0.0063 -0.0064 39. (1.98875) BD ( 1) C 12- H 14 ( 59.91%) 0.7740* C 12 s( 31.74%)p 2.15( 68.18%)d 0.00( 0.08%) 0.0000 0.5626 0.0291 -0.0001 -0.6846 0.0082 0.4442 -0.0387 0.1188 -0.0045 -0.0250 -0.0054 0.0041 0.0066 -0.0113 ( 40.09%) 0.6332* H 14 s(100.00%) 1.0000 0.0092 40. (1.98753) BD ( 1) O 15- H 16 ( 78.57%) 0.8864* O 15 s( 25.07%)p 2.98( 74.70%)d 0.01( 0.23%) 0.0000 0.5007 -0.0043 -0.0043 -0.7836 0.0028 -0.3598 -0.0295 0.0510 -0.0025 0.0034 -0.0095 -0.0002 0.0397 -0.0246 ( 21.43%) 0.4630* H 16 s(100.00%) 0.9997 0.0246 ---------------- non-Lewis ---------------------------------------------------- 41. (0.00795) BD*( 1) C 1- O 2 ( 68.35%) 0.8267* C 1 s( 20.13%)p 3.96( 79.64%)d 0.01( 0.23%) 0.0000 0.4475 -0.0323 0.0016 -0.2860 0.0118 0.5423 0.0207 -0.6462 -0.0486 -0.0170 0.0190 -0.0366 -0.0115 0.0126 ( 31.65%) -0.5626* O 2 s( 26.45%)p 2.78( 73.40%)d 0.01( 0.16%) 0.0000 0.5142 -0.0072 0.0013 0.2511 0.0190 -0.5048 -0.0075 0.6447 -0.0035 -0.0038 -0.0013 -0.0295 -0.0059 0.0253 42. (0.00776) BD*( 1) C 1- H 17 ( 38.55%) 0.6209* C 1 s( 25.95%)p 2.85( 73.96%)d 0.00( 0.09%) 0.0000 -0.5094 0.0053 -0.0004 -0.7518 0.0125 0.3290 -0.0066 0.2568 -0.0006 0.0160 0.0156 -0.0063 -0.0169 0.0096 ( 61.45%) -0.7839* H 17 s(100.00%) -1.0000 -0.0011 43. (0.01683) BD*( 1) C 1- H 18 ( 39.46%) 0.6282* C 1 s( 26.41%)p 2.78( 73.49%)d 0.00( 0.09%) 0.0000 -0.5138 -0.0101 0.0003 -0.1015 -0.0116 -0.4741 0.0124 -0.7068 -0.0041 -0.0027 -0.0056 -0.0243 0.0078 -0.0158 ( 60.54%) -0.7781* H 18 s(100.00%) -1.0000 -0.0037 44. (0.01851) BD*( 1) C 1- H 19 ( 38.31%) 0.6189* C 1 s( 27.58%)p 2.62( 72.33%)d 0.00( 0.09%) 0.0000 -0.5251 -0.0101 0.0006 0.5837 -0.0163 0.6084 0.0072 -0.1100 -0.0026 -0.0249 0.0047 0.0057 0.0012 0.0143 ( 61.69%) -0.7855* H 19 s(100.00%) -1.0000 -0.0038 45. (0.02322) BD*( 1) O 2- C 3 ( 33.66%) 0.5801* O 2 s( 31.69%)p 2.15( 68.15%)d 0.01( 0.17%) 0.0000 -0.5629 0.0043 -0.0021 0.7091 0.0041 -0.3985 -0.0060 -0.1400 0.0095 0.0238 0.0232 -0.0069 -0.0206 0.0095 ( 66.34%) -0.8145* C 3 s( 26.39%)p 2.78( 73.47%)d 0.01( 0.14%) 0.0000 -0.5135 0.0151 -0.0044 -0.7304 -0.0351 0.4267 -0.0001 0.1309 0.0277 0.0277 0.0076 -0.0036 -0.0147 0.0177 46. (0.04295) BD*( 1) C 3- C 4 ( 50.72%) 0.7122* C 3 s( 35.56%)p 1.81( 64.39%)d 0.00( 0.05%) 0.0000 0.5963 0.0076 -0.0010 -0.6692 0.0063 -0.4404 -0.0133 0.0420 -0.0074 0.0168 -0.0018 -0.0017 0.0079 -0.0126 ( 49.28%) -0.7020* C 4 s( 35.71%)p 1.80( 64.24%)d 0.00( 0.04%) 0.0000 0.5976 0.0078 -0.0013 0.7164 -0.0060 0.3562 -0.0315 -0.0364 -0.0044 0.0138 -0.0011 -0.0005 0.0110 -0.0111 47. (0.02436) BD*( 1) C 3- C 8 ( 49.75%) 0.7053* C 3 s( 37.79%)p 1.64( 62.17%)d 0.00( 0.04%) 0.0000 0.6148 -0.0005 -0.0009 0.0362 0.0321 0.7842 -0.0002 0.0655 -0.0023 0.0004 -0.0010 0.0034 -0.0161 -0.0114 ( 50.25%) -0.7089* C 8 s( 34.99%)p 1.86( 64.95%)d 0.00( 0.06%) 0.0000 0.5915 -0.0058 0.0028 -0.0010 0.0283 -0.8034 -0.0136 -0.0543 -0.0063 0.0025 -0.0009 0.0034 -0.0191 -0.0160 48. (0.32496) BD*( 2) C 3- C 8 ( 47.72%) 0.6908* C 3 s( 0.02%)p99.99( 99.94%)d 1.79( 0.04%) 0.0000 0.0027 0.0145 0.0002 0.1231 -0.0179 -0.0896 0.0165 0.9876 -0.0183 0.0016 -0.0101 0.0164 0.0005 0.0044 ( 52.28%) -0.7231* C 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0024 0.0056 0.0010 0.1100 0.0019 -0.0690 0.0051 0.9912 -0.0065 -0.0012 -0.0113 -0.0211 -0.0028 -0.0006 49. (0.03375) BD*( 1) C 4- C 5 ( 50.84%) 0.7130* C 4 s( 37.59%)p 1.66( 62.37%)d 0.00( 0.04%) 0.0000 0.6131 0.0057 0.0000 -0.6889 0.0063 0.3680 -0.0091 0.1168 -0.0007 -0.0137 -0.0046 0.0029 0.0075 -0.0109 ( 49.16%) -0.7011* C 5 s( 33.57%)p 1.98( 66.38%)d 0.00( 0.05%) 0.0000 0.5794 0.0003 -0.0011 0.6765 -0.0060 -0.4400 -0.0097 -0.1115 -0.0007 -0.0150 -0.0050 0.0034 0.0059 -0.0148 50. (0.43545) BD*( 2) C 4- C 5 ( 58.68%) 0.7661* C 4 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0087 -0.0033 -0.0004 -0.1069 0.0042 0.0991 -0.0021 -0.9890 -0.0053 -0.0030 0.0122 -0.0167 0.0005 -0.0060 ( 41.32%) -0.6428* C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 -0.0016 -0.0002 -0.1079 0.0021 0.0851 -0.0002 -0.9904 0.0044 0.0015 -0.0087 0.0053 -0.0004 0.0027 51. (0.01523) BD*( 1) C 4- O 15 ( 66.19%) 0.8136* C 4 s( 26.47%)p 2.77( 73.39%)d 0.01( 0.15%) 0.0000 0.5138 -0.0258 0.0038 -0.0106 0.0135 -0.8516 -0.0453 -0.0794 -0.0075 -0.0014 0.0002 0.0060 -0.0328 -0.0186 ( 33.81%) -0.5815* O 15 s( 34.16%)p 1.92( 65.66%)d 0.01( 0.18%) 0.0000 0.5844 -0.0008 0.0037 0.0075 0.0038 0.8061 0.0072 0.0822 0.0002 -0.0126 -0.0023 0.0094 -0.0317 -0.0239 52. (0.01929) BD*( 1) C 5- C 6 ( 48.44%) 0.6960* C 5 s( 35.52%)p 1.81( 64.44%)d 0.00( 0.04%) 0.0000 -0.5959 0.0069 0.0010 -0.0204 0.0140 -0.7996 -0.0053 -0.0665 -0.0020 -0.0008 0.0013 -0.0030 0.0131 0.0143 ( 51.56%) -0.7181* C 6 s( 34.40%)p 1.91( 65.54%)d 0.00( 0.06%) 0.0000 -0.5865 0.0073 -0.0015 0.0387 0.0210 0.8063 0.0104 0.0574 -0.0017 0.0011 0.0012 -0.0037 0.0181 0.0156 53. (0.04846) BD*( 1) C 5- C 12 ( 47.05%) 0.6859* C 5 s( 30.84%)p 2.24( 69.12%)d 0.00( 0.04%) 0.0000 -0.5553 -0.0027 -0.0025 0.7278 0.0023 0.3993 -0.0078 -0.0450 -0.0011 -0.0143 0.0021 0.0002 -0.0078 0.0131 ( 52.95%) -0.7277* C 12 s( 37.51%)p 1.66( 62.43%)d 0.00( 0.06%) 0.0000 -0.6124 -0.0045 0.0029 -0.7125 0.0043 -0.3375 -0.0149 0.0500 -0.0019 -0.0169 0.0020 0.0017 -0.0144 0.0097 54. (0.01301) BD*( 1) C 6- C 7 ( 49.53%) 0.7038* C 6 s( 36.48%)p 1.74( 63.46%)d 0.00( 0.05%) 0.0000 0.6039 -0.0106 -0.0007 0.6808 -0.0029 0.4096 0.0355 -0.0459 0.0029 0.0134 -0.0033 -0.0004 0.0112 -0.0151 ( 50.47%) -0.7104* C 7 s( 35.56%)p 1.81( 64.38%)d 0.00( 0.06%) 0.0000 0.5962 -0.0110 -0.0004 -0.7104 -0.0329 -0.3669 0.0198 0.0544 0.0053 0.0168 -0.0029 -0.0004 0.0073 -0.0162 55. (0.30329) BD*( 2) C 6- C 7 ( 52.15%) 0.7222* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0006 0.0001 0.0000 0.1132 -0.0009 -0.0764 0.0004 0.9903 -0.0079 -0.0016 0.0219 0.0017 0.0027 -0.0042 ( 47.85%) -0.6917* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0008 0.0001 0.0001 0.1142 -0.0012 -0.0756 0.0009 0.9903 -0.0125 -0.0014 -0.0107 -0.0190 -0.0026 -0.0002 56. (0.01361) BD*( 1) C 6- H 11 ( 37.56%) 0.6128* C 6 s( 29.05%)p 2.44( 70.89%)d 0.00( 0.06%) 0.0000 -0.5388 -0.0142 0.0007 0.7216 -0.0187 -0.4178 -0.0020 -0.1150 0.0020 0.0170 0.0054 -0.0031 -0.0106 0.0138 ( 62.44%) -0.7902* H 11 s(100.00%) -1.0000 -0.0024 57. (0.01367) BD*( 1) C 7- C 8 ( 50.33%) 0.7094* C 7 s( 34.54%)p 1.89( 65.40%)d 0.00( 0.06%) 0.0000 -0.5877 0.0070 -0.0007 -0.6918 -0.0316 0.4023 -0.0204 0.1100 0.0020 0.0168 0.0049 -0.0035 -0.0054 0.0155 ( 49.67%) -0.7048* C 8 s( 35.91%)p 1.78( 64.04%)d 0.00( 0.05%) 0.0000 -0.5991 0.0115 -0.0004 0.6628 -0.0063 -0.4345 -0.0353 -0.1051 -0.0024 0.0139 0.0049 -0.0028 -0.0099 0.0147 58. (0.01209) BD*( 1) C 7- H 10 ( 37.29%) 0.6107* C 7 s( 29.83%)p 2.35( 70.11%)d 0.00( 0.06%) 0.0000 -0.5460 -0.0144 0.0001 -0.0314 0.0003 -0.8344 0.0157 -0.0605 0.0014 -0.0015 0.0004 -0.0033 0.0196 0.0143 ( 62.71%) -0.7919* H 10 s(100.00%) -1.0000 -0.0016 59. (0.01119) BD*( 1) C 8- H 9 ( 36.94%) 0.6078* C 8 s( 29.04%)p 2.44( 70.90%)d 0.00( 0.06%) 0.0000 -0.5387 -0.0130 0.0029 -0.7396 0.0161 -0.3987 0.0028 0.0530 -0.0009 -0.0155 0.0031 0.0008 -0.0124 0.0140 ( 63.06%) -0.7941* H 9 s(100.00%) -1.0000 -0.0020 60. (0.00380) BD*( 1) C 12- O 13 ( 66.16%) 0.8134* C 12 s( 30.85%)p 2.24( 68.99%)d 0.01( 0.16%) 0.0000 0.5520 -0.0613 0.0059 -0.0884 -0.0312 -0.8199 -0.0711 -0.0625 -0.0030 0.0058 0.0013 0.0051 -0.0357 -0.0164 ( 33.84%) -0.5817* O 13 s( 41.45%)p 1.40( 58.22%)d 0.01( 0.33%) 0.0000 0.6436 -0.0166 0.0024 0.0878 -0.0032 0.7553 0.0146 0.0614 0.0017 0.0148 0.0015 0.0072 -0.0479 -0.0269 61. (0.14148) BD*( 2) C 12- O 13 ( 68.46%) 0.8274* C 12 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0016 -0.0004 0.0001 -0.1127 0.0023 0.0886 -0.0022 -0.9879 0.0204 0.0060 0.0026 0.0535 0.0051 0.0080 ( 31.54%) -0.5616* O 13 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0016 0.0000 0.0000 -0.1128 -0.0012 0.0921 0.0009 -0.9877 -0.0099 -0.0051 -0.0116 -0.0531 -0.0063 -0.0064 62. (0.04942) BD*( 1) C 12- H 14 ( 40.09%) 0.6332* C 12 s( 31.74%)p 2.15( 68.18%)d 0.00( 0.08%) 0.0000 -0.5626 -0.0291 0.0001 0.6846 -0.0082 -0.4442 0.0387 -0.1188 0.0045 0.0250 0.0054 -0.0041 -0.0066 0.0113 ( 59.91%) -0.7740* H 14 s(100.00%) -1.0000 -0.0092 63. (0.04534) BD*( 1) O 15- H 16 ( 21.43%) 0.4630* O 15 s( 25.07%)p 2.98( 74.70%)d 0.01( 0.23%) 0.0000 -0.5007 0.0043 0.0043 0.7836 -0.0028 0.3598 0.0295 -0.0510 0.0025 -0.0034 0.0095 0.0002 -0.0397 0.0246 ( 78.57%) -0.8864* H 16 s(100.00%) -0.9997 -0.0246 64. (0.00193) RY ( 1) C 1 s( 20.00%)p 2.89( 57.83%)d 1.11( 22.17%) 0.0000 0.0121 0.4406 0.0755 0.0031 0.1976 0.0242 -0.4155 -0.0534 0.6026 0.3127 -0.1292 -0.0131 -0.0593 0.3218 65. (0.00144) RY ( 2) C 1 s( 0.20%)p24.87( 5.08%)d99.99( 94.72%) 0.0000 -0.0042 0.0405 -0.0196 -0.0055 0.1276 -0.0220 -0.0239 -0.0060 -0.1828 -0.1108 0.4673 0.3430 0.5060 0.5855 66. (0.00118) RY ( 3) C 1 s( 1.56%)p46.94( 73.04%)d16.33( 25.41%) 0.0000 -0.0189 0.0957 -0.0777 0.0341 0.6066 -0.0182 -0.0334 0.0124 -0.5997 0.3296 -0.1395 -0.1893 -0.2483 0.1688 67. (0.00052) RY ( 4) C 1 s( 1.10%)p73.84( 80.87%)d16.47( 18.04%) 0.0000 -0.0028 0.1029 -0.0186 0.0006 0.6750 0.0055 0.4742 -0.0036 0.3580 -0.2802 0.1013 0.0851 0.0825 -0.2785 68. (0.00013) RY ( 5) C 1 s( 8.67%)p 5.30( 45.99%)d 5.23( 45.34%) 0.0000 -0.0007 0.2506 -0.1547 -0.0014 0.1306 0.0149 -0.6357 -0.0185 -0.1955 -0.1657 0.1946 0.1987 0.1506 -0.5709 69. (0.00002) RY ( 6) C 1 s( 41.34%)p 0.61( 25.21%)d 0.81( 33.45%) 70. (0.00001) RY ( 7) C 1 s( 31.60%)p 0.11( 3.49%)d 2.05( 64.91%) 71. (0.00000) RY ( 8) C 1 s( 64.39%)p 0.06( 4.19%)d 0.49( 31.42%) 72. (0.00000) RY ( 9) C 1 s( 3.14%)p 1.11( 3.49%)d29.73( 93.37%) 73. (0.00000) RY (10) C 1 s( 27.93%)p 0.05( 1.39%)d 2.53( 70.68%) 74. (0.00383) RY ( 1) O 2 s( 0.21%)p99.99( 98.94%)d 4.14( 0.86%) 0.0000 0.0012 0.0450 -0.0067 -0.0011 -0.5503 -0.0043 -0.7715 0.0011 -0.3022 0.0489 -0.0277 -0.0617 0.0165 -0.0366 75. (0.00230) RY ( 2) O 2 s( 20.33%)p 3.35( 68.12%)d 0.57( 11.55%) 0.0000 0.0149 0.4450 0.0711 -0.0014 -0.4626 -0.0054 0.0931 0.0059 0.6771 0.2081 -0.1774 0.0968 -0.0253 0.1753 76. (0.00044) RY ( 3) O 2 s( 21.83%)p 2.69( 58.70%)d 0.89( 19.47%) 0.0000 0.0002 0.4587 -0.0887 -0.0048 -0.2837 0.0066 0.4591 0.0009 -0.5438 0.1055 0.1495 -0.3269 -0.1675 0.1620 77. (0.00012) RY ( 4) O 2 s( 54.81%)p 0.76( 41.51%)d 0.07( 3.68%) 0.0000 -0.0043 0.7229 -0.1595 -0.0063 0.5442 0.0013 -0.3433 -0.0012 -0.0323 -0.1258 -0.0958 0.0869 -0.0575 -0.0308 78. (0.00011) RY ( 5) O 2 s( 1.07%)p 3.86( 4.15%)d88.26( 94.78%) 0.0000 -0.0019 0.0611 0.0837 -0.0161 0.1145 0.0102 -0.1320 -0.0034 0.1028 0.1359 0.6460 -0.1261 0.5582 0.4295 79. (0.00006) RY ( 6) O 2 s( 25.96%)p 0.30( 7.70%)d 2.56( 66.34%) 80. (0.00002) RY ( 7) O 2 s( 0.37%)p 6.94( 2.58%)d99.99( 97.04%) 81. (0.00001) RY ( 8) O 2 s( 26.37%)p 0.04( 1.06%)d 2.75( 72.57%) 82. (0.00001) RY ( 9) O 2 s( 45.61%)p 0.23( 10.71%)d 0.96( 43.68%) 83. (0.00000) RY (10) O 2 s( 3.49%)p 2.01( 7.01%)d25.62( 89.49%) 84. (0.00545) RY ( 1) C 3 s( 1.04%)p86.71( 89.94%)d 8.70( 9.02%) 0.0000 0.0377 0.0486 0.0812 0.0073 -0.8192 0.0091 0.4687 -0.0258 0.0882 -0.1216 -0.1922 0.1156 0.1580 0.0118 85. (0.00490) RY ( 2) C 3 s( 0.18%)p99.99( 97.18%)d14.52( 2.64%) 0.0000 0.0174 -0.0223 0.0319 0.0243 -0.4888 0.0066 -0.8387 0.0086 0.1694 0.0595 0.0967 -0.0874 0.0742 -0.0185 86. (0.00245) RY ( 3) C 3 s( 5.60%)p13.61( 76.25%)d 3.24( 18.15%) 0.0000 -0.0148 0.2359 -0.0130 -0.0067 -0.0834 0.0153 -0.1783 -0.0232 -0.8503 0.1406 -0.3168 0.2338 0.0513 0.0639 87. (0.00176) RY ( 4) C 3 s( 0.13%)p22.78( 2.90%)d99.99( 96.97%) 0.0000 -0.0038 0.0341 0.0099 0.0073 0.0410 0.0162 0.1191 0.0049 -0.1131 0.3803 0.2546 -0.3603 0.7831 -0.1311 88. (0.00110) RY ( 5) C 3 s( 33.53%)p 0.62( 20.81%)d 1.36( 45.65%) 0.0000 0.0088 0.5625 0.1371 0.0259 0.1291 -0.0089 -0.0246 -0.0107 0.4359 0.5002 -0.3288 0.2457 0.0425 0.1897 89. (0.00051) RY ( 6) C 3 s( 10.35%)p 0.05( 0.57%)d 8.61( 89.08%) 0.0000 0.0026 0.3212 -0.0179 0.0063 -0.0495 -0.0032 0.0302 0.0027 -0.0474 -0.0765 -0.3385 -0.8356 -0.2660 -0.0370 90. (0.00041) RY ( 7) C 3 s( 46.71%)p 0.04( 2.09%)d 1.10( 51.20%) 0.0000 0.0057 0.6732 -0.1179 0.0082 -0.0974 -0.0045 0.0617 -0.0094 -0.0860 -0.1671 0.6612 0.0787 -0.1621 -0.1202 91. (0.00012) RY ( 8) C 3 s( 23.95%)p 0.31( 7.44%)d 2.86( 68.61%) 0.0000 0.0123 -0.2283 0.4327 0.0179 -0.1724 -0.0101 0.1403 -0.0043 -0.1567 0.5888 0.3227 -0.1175 -0.4557 0.1173 92. (0.00005) RY ( 9) C 3 s( 78.23%)p 0.03( 2.63%)d 0.24( 19.14%) 93. (0.00001) RY (10) C 3 s( 0.50%)p 0.46( 0.23%)d99.99( 99.27%) 94. (0.00684) RY ( 1) C 4 s( 3.20%)p29.49( 94.29%)d 0.79( 2.51%) 0.0000 0.0447 0.1488 0.0885 0.0121 -0.4453 -0.0263 0.8565 -0.0078 0.1006 -0.1317 -0.0039 -0.0082 -0.0867 -0.0146 95. (0.00397) RY ( 2) C 4 s( 0.02%)p99.99( 91.67%)d99.99( 8.31%) 0.0000 0.0111 -0.0066 -0.0002 0.0193 0.8658 0.0062 0.4043 0.0026 -0.0576 -0.2301 -0.0267 -0.0248 -0.1687 -0.0197 96. (0.00258) RY ( 3) C 4 s( 0.09%)p48.26( 4.34%)d99.99( 95.57%) 0.0000 0.0023 0.0292 0.0064 0.0006 0.0564 0.0008 0.0262 -0.0192 0.1980 0.0582 -0.0664 0.9566 0.0534 0.1731 97. (0.00121) RY ( 4) C 4 s( 35.20%)p 0.14( 5.08%)d 1.70( 59.72%) 0.0000 -0.0054 0.5923 0.0337 0.0087 -0.0454 -0.0183 -0.2197 -0.0028 -0.0080 -0.7383 -0.0139 0.0136 0.2206 0.0555 98. (0.00078) RY ( 5) C 4 s( 0.10%)p99.99( 14.66%)d99.99( 85.24%) 0.0000 -0.0013 0.0280 -0.0137 -0.0012 -0.0076 0.0009 0.0456 0.0112 -0.3799 0.0019 0.8938 0.1646 0.0487 -0.1552 99. (0.00053) RY ( 6) C 4 s( 41.12%)p 0.20( 8.34%)d 1.23( 50.55%) 0.0000 0.0137 0.6401 -0.0346 -0.0105 0.1973 -0.0327 0.0987 -0.0034 0.1831 0.5813 0.0759 -0.1399 0.3640 0.0986 100. (0.00025) RY ( 7) C 4 s( 11.67%)p 3.30( 38.47%)d 4.27( 49.86%) 0.0000 0.0077 -0.2014 0.2758 -0.0001 0.0126 -0.0178 0.1514 -0.0028 -0.6011 0.0187 -0.2683 0.0412 0.6337 0.1516 101. (0.00020) RY ( 8) C 4 s( 21.96%)p 1.89( 41.50%)d 1.66( 36.54%) 0.0000 -0.0065 0.3778 -0.2771 -0.0051 -0.0818 0.0085 -0.0271 -0.0031 -0.6383 0.1722 -0.2792 0.1219 -0.4925 0.0203 102. (0.00006) RY ( 9) C 4 s( 84.48%)p 0.02( 1.61%)d 0.16( 13.90%) 103. (0.00000) RY (10) C 4 s( 2.39%)p 0.04( 0.09%)d40.74( 97.52%) 104. (0.00489) RY ( 1) C 5 s( 0.36%)p99.99( 98.18%)d 4.04( 1.46%) 0.0000 0.0001 0.0528 -0.0288 -0.0131 -0.1497 0.0027 -0.9758 0.0010 -0.0838 -0.0198 0.0160 0.0077 -0.1178 -0.0039 105. (0.00365) RY ( 2) C 5 s( 0.16%)p99.99( 92.99%)d42.16( 6.85%) 0.0000 -0.0122 0.0383 0.0030 -0.0061 -0.9447 -0.0076 0.1426 -0.0019 0.1304 -0.2602 0.0023 0.0042 -0.0133 0.0243 106. (0.00086) RY ( 3) C 5 s( 0.00%)p 1.00( 83.19%)d 0.20( 16.81%) 0.0000 -0.0002 -0.0015 0.0021 -0.0012 -0.0962 0.0007 0.0951 -0.0081 -0.9020 -0.0625 0.2212 -0.3267 -0.0021 -0.0924 107. (0.00064) RY ( 4) C 5 s( 8.26%)p 1.79( 14.82%)d 9.32( 76.92%) 0.0000 0.0009 0.2872 0.0099 0.0012 0.0697 0.0037 -0.0328 -0.0061 0.3771 -0.0702 0.3174 -0.7903 0.0503 -0.1911 108. (0.00047) RY ( 5) C 5 s( 76.90%)p 0.02( 1.39%)d 0.28( 21.70%) 0.0000 0.0018 0.8762 -0.0363 0.0034 -0.0066 0.0119 0.0118 0.0009 -0.1167 0.0866 -0.0907 0.2334 0.3817 0.0332 109. (0.00018) RY ( 6) C 5 s( 0.18%)p 3.52( 0.62%)d99.99( 99.20%) 0.0000 0.0002 0.0307 -0.0289 -0.0003 -0.0080 0.0009 -0.0002 0.0057 -0.0784 -0.0068 -0.8938 -0.4184 -0.0627 0.1184 110. (0.00011) RY ( 7) C 5 s( 38.23%)p 0.10( 3.72%)d 1.52( 58.05%) 0.0000 0.0021 -0.0428 0.6168 -0.0131 0.1803 0.0077 -0.0655 0.0021 -0.0130 -0.7081 -0.0594 0.0565 0.2683 0.0175 111. (0.00006) RY ( 8) C 5 s( 42.95%)p 0.02( 0.81%)d 1.31( 56.24%) 112. (0.00003) RY ( 9) C 5 s( 32.93%)p 0.13( 4.29%)d 1.91( 62.77%) 113. (0.00000) RY (10) C 5 s( 0.10%)p 0.49( 0.05%)d99.99( 99.86%) 114. (0.00466) RY ( 1) C 6 s( 0.03%)p99.99( 94.28%)d99.99( 5.69%) 0.0000 0.0071 0.0168 -0.0014 0.0250 0.9237 -0.0184 -0.2691 -0.0043 -0.1275 -0.2074 -0.0346 0.0188 0.1094 -0.0189 115. (0.00240) RY ( 2) C 6 s( 0.40%)p99.99( 97.14%)d 6.21( 2.47%) 0.0000 -0.0135 0.0561 0.0253 -0.0168 0.3010 -0.0260 0.9370 0.0001 0.0434 0.0174 0.0201 0.0058 -0.1544 0.0082 116. (0.00084) RY ( 3) C 6 s( 0.04%)p99.99( 22.77%)d99.99( 77.18%) 0.0000 0.0001 0.0201 0.0061 0.0021 0.0522 -0.0010 -0.0427 0.0142 0.4722 -0.0539 -0.4209 -0.7614 -0.1072 -0.0228 117. (0.00056) RY ( 4) C 6 s( 0.13%)p99.99( 72.17%)d99.99( 27.70%) 0.0000 0.0001 0.0347 0.0081 0.0005 0.0945 0.0003 -0.0699 -0.0037 0.8413 -0.0052 0.4331 0.2851 0.0740 -0.0514 118. (0.00013) RY ( 5) C 6 s( 90.51%)p 0.01( 1.01%)d 0.09( 8.48%) 0.0000 0.0059 0.9470 0.0908 0.0212 -0.0567 0.0011 -0.0719 -0.0024 -0.0352 -0.1768 0.0097 0.0390 -0.2137 0.0788 119. (0.00008) RY ( 6) C 6 s( 6.23%)p 0.42( 2.60%)d14.63( 91.17%) 120. (0.00002) RY ( 7) C 6 s( 93.38%)p 0.00( 0.30%)d 0.07( 6.32%) 121. (0.00001) RY ( 8) C 6 s( 4.75%)p 1.01( 4.80%)d19.05( 90.45%) 122. (0.00001) RY ( 9) C 6 s( 0.04%)p99.99( 4.81%)d99.99( 95.15%) 123. (0.00001) RY (10) C 6 s( 4.55%)p 0.06( 0.29%)d20.93( 95.16%) 124. (0.00451) RY ( 1) C 7 s( 0.09%)p99.99( 92.84%)d79.61( 7.08%) 0.0000 -0.0132 0.0190 0.0188 0.0000 0.0166 0.0330 0.9594 0.0026 0.0805 -0.0259 -0.0244 -0.0212 0.2619 0.0210 125. (0.00255) RY ( 2) C 7 s( 0.13%)p99.99( 99.22%)d 5.21( 0.65%) 0.0000 0.0014 0.0349 0.0054 -0.0436 0.9880 -0.0003 -0.0068 0.0047 -0.1189 0.0801 -0.0057 -0.0070 0.0033 -0.0035 126. (0.00068) RY ( 3) C 7 s( 0.03%)p99.99( 91.40%)d99.99( 8.58%) 0.0000 0.0002 0.0159 0.0020 0.0005 0.1109 -0.0008 -0.0795 0.0056 0.9462 -0.0082 -0.1834 -0.2238 -0.0442 0.0068 127. (0.00055) RY ( 4) C 7 s( 0.34%)p 7.77( 2.64%)d99.99( 97.02%) 0.0000 0.0002 0.0582 0.0019 0.0006 0.0269 -0.0024 -0.0118 0.0101 0.1593 -0.0756 0.9528 -0.1038 0.0774 -0.1997 128. (0.00013) RY ( 5) C 7 s( 55.10%)p 0.00( 0.16%)d 0.81( 44.74%) 0.0000 0.0031 0.7419 0.0224 -0.0198 0.0237 -0.0151 -0.0028 0.0004 -0.0202 -0.6503 -0.0672 0.0816 -0.1061 0.0462 129. (0.00009) RY ( 6) C 7 s( 44.87%)p 0.02( 0.74%)d 1.21( 54.39%) 130. (0.00003) RY ( 7) C 7 s( 91.75%)p 0.00( 0.15%)d 0.09( 8.11%) 131. (0.00001) RY ( 8) C 7 s( 4.54%)p 1.54( 6.96%)d19.51( 88.50%) 132. (0.00001) RY ( 9) C 7 s( 3.23%)p 0.05( 0.17%)d29.91( 96.60%) 133. (0.00000) RY (10) C 7 s( 0.00%)p 1.00( 5.90%)d15.96( 94.10%) 134. (0.00444) RY ( 1) C 8 s( 0.21%)p99.99( 94.62%)d24.89( 5.17%) 0.0000 -0.0123 0.0312 0.0308 0.0229 0.9544 0.0249 0.1760 -0.0042 -0.0568 -0.1662 0.0226 0.0145 -0.1511 0.0226 135. (0.00284) RY ( 2) C 8 s( 0.18%)p99.99( 98.16%)d 8.98( 1.65%) 0.0000 -0.0079 0.0412 -0.0088 0.0213 -0.2004 -0.0273 0.9662 -0.0091 0.0812 -0.0405 0.0248 -0.0209 -0.1173 0.0095 136. (0.00075) RY ( 3) C 8 s( 6.23%)p 0.80( 4.98%)d14.25( 88.79%) 0.0000 0.0009 0.2434 0.0554 -0.0084 -0.0216 0.0017 -0.0263 -0.0136 -0.2199 -0.0439 0.4579 -0.7982 -0.0132 -0.1975 137. (0.00055) RY ( 4) C 8 s( 3.46%)p24.37( 84.35%)d 3.52( 12.18%) 0.0000 -0.0006 0.1712 0.0728 -0.0055 -0.0674 0.0054 0.0566 0.0000 -0.9142 0.1541 0.0058 0.2925 -0.0984 0.0531 138. (0.00036) RY ( 5) C 8 s( 78.85%)p 0.10( 7.84%)d 0.17( 13.31%) 0.0000 0.0040 0.8755 0.1481 -0.0209 0.0186 0.0007 -0.0565 0.0003 0.2728 0.2835 -0.1188 0.1097 -0.1544 0.0517 139. (0.00008) RY ( 6) C 8 s( 9.27%)p 0.12( 1.13%)d 9.66( 89.59%) 140. (0.00004) RY ( 7) C 8 s( 87.20%)p 0.00( 0.31%)d 0.14( 12.49%) 141. (0.00002) RY ( 8) C 8 s( 7.83%)p 0.34( 2.65%)d11.43( 89.52%) 142. (0.00001) RY ( 9) C 8 s( 5.47%)p 0.92( 5.05%)d16.35( 89.48%) 143. (0.00000) RY (10) C 8 s( 1.35%)p 0.80( 1.08%)d72.48( 97.58%) 144. (0.00104) RY ( 1) H 9 s(100.00%) -0.0020 1.0000 145. (0.00062) RY ( 1) H 10 s(100.00%) -0.0016 1.0000 146. (0.00100) RY ( 1) H 11 s(100.00%) -0.0024 1.0000 147. (0.01130) RY ( 1) C 12 s( 12.92%)p 6.66( 86.07%)d 0.08( 1.01%) 0.0000 0.0555 0.3469 0.0759 -0.0382 0.1407 -0.0678 0.9114 -0.0022 0.0655 0.0985 0.0104 -0.0137 -0.0018 0.0085 148. (0.00425) RY ( 2) C 12 s( 26.39%)p 0.05( 1.26%)d 2.74( 72.34%) 0.0000 -0.0005 0.5134 -0.0199 0.0356 -0.0251 -0.0319 -0.0982 -0.0070 -0.0050 -0.8302 -0.0691 0.1129 -0.1259 -0.0297 149. (0.00194) RY ( 3) C 12 s( 8.99%)p 8.62( 77.52%)d 1.50( 13.49%) 0.0000 0.0074 0.2991 0.0202 0.0129 0.8350 -0.0425 -0.2549 -0.0048 -0.1052 0.1343 -0.0131 -0.0483 0.3347 0.0483 150. (0.00172) RY ( 4) C 12 s( 0.00%)p 1.00( 6.30%)d14.87( 93.70%) 0.0000 0.0000 0.0015 -0.0001 0.0057 0.0183 -0.0046 -0.0198 0.0519 0.2440 0.0555 0.4674 0.8355 0.1252 0.0413 151. (0.00031) RY ( 5) C 12 s( 49.22%)p 0.56( 27.75%)d 0.47( 23.03%) 0.0000 -0.0057 0.6977 -0.0733 0.0006 -0.4605 -0.0241 -0.2439 -0.0025 0.0731 0.4330 0.0335 -0.0943 0.1685 0.0661 152. (0.00011) RY ( 6) C 12 s( 0.99%)p93.83( 92.44%)d 6.67( 6.57%) 0.0000 -0.0009 0.0398 0.0909 0.0003 -0.1238 0.0003 0.0625 -0.0062 -0.9514 0.0469 0.0565 0.2416 0.0300 0.0325 153. (0.00007) RY ( 7) C 12 s( 90.47%)p 0.02( 1.99%)d 0.08( 7.54%) 154. (0.00001) RY ( 8) C 12 s( 5.44%)p 1.19( 6.45%)d16.20( 88.11%) 155. (0.00001) RY ( 9) C 12 s( 0.11%)p 6.74( 0.71%)d99.99( 99.19%) 156. (0.00000) RY (10) C 12 s( 5.37%)p 0.04( 0.20%)d17.57( 94.42%) 157. (0.00264) RY ( 1) O 13 s( 0.60%)p99.99( 98.78%)d 1.03( 0.62%) 0.0000 -0.0045 0.0762 -0.0141 -0.0137 -0.9833 0.0041 0.0820 0.0020 0.1183 -0.0725 -0.0021 0.0026 0.0096 0.0286 158. (0.00065) RY ( 2) O 13 s( 0.00%)p 1.00( 96.54%)d 0.04( 3.46%) 0.0000 0.0000 0.0004 0.0009 0.0023 -0.1096 -0.0017 0.0878 0.0199 -0.9723 -0.0141 -0.0661 -0.1712 -0.0208 -0.0163 159. (0.00025) RY ( 3) O 13 s( 34.17%)p 1.27( 43.42%)d 0.66( 22.41%) 0.0000 0.0146 0.5677 0.1386 0.0020 0.0030 0.0473 -0.6547 0.0042 -0.0583 -0.1837 -0.0270 -0.0438 0.3956 0.1765 160. (0.00010) RY ( 4) O 13 s( 46.72%)p 0.48( 22.22%)d 0.67( 31.07%) 0.0000 -0.0013 0.6184 0.2911 -0.0207 0.0630 0.0003 0.4653 0.0026 0.0350 0.4168 0.1232 -0.0890 -0.1559 0.2993 161. (0.00003) RY ( 5) O 13 s( 78.37%)p 0.01( 0.46%)d 0.27( 21.17%) 162. (0.00001) RY ( 6) O 13 s( 7.00%)p 1.92( 13.42%)d11.37( 79.58%) 163. (0.00001) RY ( 7) O 13 s( 5.03%)p 1.65( 8.28%)d17.22( 86.68%) 164. (0.00000) RY ( 8) O 13 s( 0.02%)p99.99( 3.74%)d99.99( 96.24%) 165. (0.00000) RY ( 9) O 13 s( 5.22%)p 0.06( 0.33%)d18.09( 94.45%) 166. (0.00000) RY (10) O 13 s( 22.86%)p 0.60( 13.67%)d 2.78( 63.47%) 167. (0.00232) RY ( 1) H 14 s(100.00%) -0.0092 1.0000 168. (0.00189) RY ( 1) O 15 s( 2.05%)p45.51( 93.32%)d 2.26( 4.63%) 0.0000 0.0032 0.1408 0.0259 -0.0052 -0.6462 -0.0021 0.0588 -0.0007 0.7157 -0.1148 -0.0055 0.1782 0.0196 0.0306 169. (0.00169) RY ( 2) O 15 s( 2.12%)p43.87( 92.87%)d 2.37( 5.01%) 0.0000 0.0022 0.1447 0.0146 -0.0077 -0.6915 -0.0014 0.1888 -0.0013 -0.6441 -0.1233 -0.0541 -0.1751 -0.0349 -0.0116 170. (0.00018) RY ( 3) O 15 s( 40.10%)p 1.45( 58.17%)d 0.04( 1.73%) 0.0000 0.0093 0.5870 -0.2374 -0.0184 0.2688 -0.0165 0.7118 -0.0009 0.0465 -0.0924 0.0272 0.0685 -0.0569 0.0107 171. (0.00011) RY ( 4) O 15 s( 53.24%)p 0.84( 44.50%)d 0.04( 2.26%) 0.0000 -0.0036 0.6400 -0.3505 0.0109 0.0181 0.0100 -0.6645 0.0022 -0.0536 -0.1020 0.0398 -0.0286 -0.0468 0.0874 172. (0.00004) RY ( 5) O 15 s( 27.34%)p 0.01( 0.26%)d 2.65( 72.40%) 173. (0.00003) RY ( 6) O 15 s( 2.49%)p 0.86( 2.14%)d38.38( 95.38%) 174. (0.00002) RY ( 7) O 15 s( 48.64%)p 0.01( 0.70%)d 1.04( 50.66%) 175. (0.00001) RY ( 8) O 15 s( 5.23%)p 0.25( 1.32%)d17.86( 93.45%) 176. (0.00001) RY ( 9) O 15 s( 0.07%)p84.95( 6.28%)d99.99( 93.65%) 177. (0.00000) RY (10) O 15 s( 18.78%)p 0.06( 1.06%)d 4.27( 80.17%) 178. (0.00441) RY ( 1) H 16 s(100.00%) -0.0246 0.9997 179. (0.00050) RY ( 1) H 17 s(100.00%) -0.0011 1.0000 180. (0.00141) RY ( 1) H 18 s(100.00%) -0.0037 1.0000 181. (0.00137) RY ( 1) H 19 s(100.00%) -0.0038 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 -- -- 117.5 34.1 -- -- -- -- 13. LP ( 2) O 2 -- -- 129.8 246.3 -- -- -- -- 14. LP ( 1) O 13 -- -- 92.0 245.2 -- -- -- -- 15. LP ( 2) O 13 -- -- 97.5 347.7 -- -- -- -- 16. LP ( 1) O 15 -- -- 98.6 325.1 -- -- -- -- 17. LP ( 2) O 15 -- -- 8.2 317.8 -- -- -- -- 20. BD ( 1) C 1- H 18 32.6 76.0 33.7 76.5 1.2 -- -- -- 21. BD ( 1) C 1- H 19 81.2 227.9 82.1 227.2 1.1 -- -- -- 23. BD ( 1) C 3- C 4 87.1 209.5 87.3 213.1 3.6 92.8 26.0 3.5 24. BD ( 1) C 3- C 8 85.5 89.4 85.6 86.8 2.6 -- -- -- 25. BD ( 2) C 3- C 8 85.5 89.4 171.2 141.9 89.1 172.7 156.8 88.3 26. BD ( 1) C 4- C 5 81.8 148.2 81.5 150.6 2.5 98.0 326.4 1.7 27. BD ( 2) C 4- C 5 81.8 148.2 170.9 135.4 89.3 172.6 140.8 89.1 30. BD ( 1) C 5- C 12 86.8 208.3 -- -- -- 93.5 26.2 2.2 31. BD ( 1) C 6- C 7 93.6 29.2 93.3 31.1 1.9 86.1 207.3 1.9 32. BD ( 2) C 6- C 7 93.6 29.2 8.4 330.1 89.3 7.9 321.1 89.4 34. BD ( 1) C 7- C 8 97.6 328.1 97.8 329.8 1.7 82.4 146.7 1.4 38. BD ( 2) C 12- O 13 94.4 263.3 172.7 156.7 87.7 8.1 324.9 89.5 39. BD ( 1) C 12- H 14 81.7 143.9 81.7 146.7 2.8 -- -- -- 40. BD ( 1) O 15- H 16 85.9 199.0 86.6 204.2 5.2 -- -- -- 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 42. BD*( 1) C 1- H 17 1.82 1.08 0.040 12. LP ( 1) O 2 44. BD*( 1) C 1- H 19 3.93 1.07 0.058 12. LP ( 1) O 2 46. BD*( 1) C 3- C 4 7.21 1.13 0.081 12. LP ( 1) O 2 47. BD*( 1) C 3- C 8 0.84 1.18 0.028 12. LP ( 1) O 2 48. BD*( 2) C 3- C 8 3.15 0.60 0.039 12. LP ( 1) O 2 64. RY ( 1) C 1 1.33 1.58 0.041 12. LP ( 1) O 2 84. RY ( 1) C 3 1.91 1.77 0.052 12. LP ( 1) O 2 88. RY ( 5) C 3 0.68 2.20 0.034 13. LP ( 2) O 2 43. BD*( 1) C 1- H 18 7.59 0.93 0.075 13. LP ( 2) O 2 44. BD*( 1) C 1- H 19 3.08 0.95 0.048 13. LP ( 2) O 2 46. BD*( 1) C 3- C 4 3.70 1.01 0.054 13. LP ( 2) O 2 47. BD*( 1) C 3- C 8 6.13 1.05 0.072 13. LP ( 2) O 2 48. BD*( 2) C 3- C 8 12.59 0.47 0.069 13. LP ( 2) O 2 65. RY ( 2) C 1 1.19 2.41 0.048 13. LP ( 2) O 2 87. RY ( 4) C 3 1.39 2.81 0.056 14. LP ( 1) O 13 53. BD*( 1) C 5- C 12 3.58 1.19 0.058 14. LP ( 1) O 13 63. BD*( 1) O 15- H 16 4.53 1.17 0.065 14. LP ( 1) O 13 147. RY ( 1) C 12 8.01 1.49 0.098 15. LP ( 2) O 13 53. BD*( 1) C 5- C 12 17.06 0.90 0.111 15. LP ( 2) O 13 62. BD*( 1) C 12- H 14 23.16 0.86 0.126 15. LP ( 2) O 13 63. BD*( 1) O 15- H 16 17.71 0.88 0.112 15. LP ( 2) O 13 148. RY ( 2) C 12 3.43 2.47 0.082 15. LP ( 2) O 13 151. RY ( 5) C 12 0.78 1.66 0.032 16. LP ( 1) O 15 44. BD*( 1) C 1- H 19 1.00 1.13 0.030 16. LP ( 1) O 15 46. BD*( 1) C 3- C 4 1.16 1.19 0.033 16. LP ( 1) O 15 49. BD*( 1) C 4- C 5 8.22 1.19 0.088 16. LP ( 1) O 15 94. RY ( 1) C 4 2.76 1.62 0.060 16. LP ( 1) O 15 97. RY ( 4) C 4 0.63 2.66 0.036 17. LP ( 2) O 15 44. BD*( 1) C 1- H 19 0.54 0.92 0.020 17. LP ( 2) O 15 50. BD*( 2) C 4- C 5 52.02 0.43 0.133 17. LP ( 2) O 15 96. RY ( 3) C 4 2.55 2.35 0.069 18. BD ( 1) C 1- O 2 47. BD*( 1) C 3- C 8 1.50 1.43 0.041 18. BD ( 1) C 1- O 2 48. BD*( 2) C 3- C 8 3.91 0.85 0.052 18. BD ( 1) C 1- O 2 85. RY ( 2) C 3 0.66 1.85 0.031 18. BD ( 1) C 1- O 2 86. RY ( 3) C 3 1.38 1.82 0.045 19. BD ( 1) C 1- H 17 45. BD*( 1) O 2- C 3 3.10 1.01 0.050 19. BD ( 1) C 1- H 17 75. RY ( 2) O 2 1.00 1.79 0.038 20. BD ( 1) C 1- H 18 74. RY ( 1) O 2 0.71 1.80 0.032 21. BD ( 1) C 1- H 19 74. RY ( 1) O 2 0.74 1.80 0.033 22. BD ( 1) O 2- C 3 42. BD*( 1) C 1- H 17 0.96 1.41 0.033 22. BD ( 1) O 2- C 3 47. BD*( 1) C 3- C 8 0.66 1.51 0.028 22. BD ( 1) O 2- C 3 49. BD*( 1) C 4- C 5 1.42 1.47 0.041 22. BD ( 1) O 2- C 3 57. BD*( 1) C 7- C 8 1.34 1.49 0.040 22. BD ( 1) O 2- C 3 66. RY ( 3) C 1 0.98 1.99 0.039 22. BD ( 1) O 2- C 3 134. RY ( 1) C 8 0.64 2.15 0.033 23. BD ( 1) C 3- C 4 47. BD*( 1) C 3- C 8 2.03 1.34 0.046 23. BD ( 1) C 3- C 4 49. BD*( 1) C 4- C 5 2.08 1.30 0.046 23. BD ( 1) C 3- C 4 53. BD*( 1) C 5- C 12 2.70 1.22 0.051 23. BD ( 1) C 3- C 4 59. BD*( 1) C 8- H 9 1.81 1.25 0.042 23. BD ( 1) C 3- C 4 63. BD*( 1) O 15- H 16 1.98 1.20 0.044 23. BD ( 1) C 3- C 4 74. RY ( 1) O 2 0.89 1.94 0.037 23. BD ( 1) C 3- C 4 104. RY ( 1) C 5 2.29 1.98 0.060 23. BD ( 1) C 3- C 4 134. RY ( 1) C 8 1.38 1.98 0.047 23. BD ( 1) C 3- C 4 168. RY ( 1) O 15 0.55 1.91 0.029 24. BD ( 1) C 3- C 8 41. BD*( 1) C 1- O 2 1.28 1.06 0.033 24. BD ( 1) C 3- C 8 46. BD*( 1) C 3- C 4 2.18 1.29 0.047 24. BD ( 1) C 3- C 8 51. BD*( 1) C 4- O 15 3.00 1.15 0.052 24. BD ( 1) C 3- C 8 57. BD*( 1) C 7- C 8 1.81 1.32 0.044 24. BD ( 1) C 3- C 8 58. BD*( 1) C 7- H 10 1.95 1.25 0.044 24. BD ( 1) C 3- C 8 59. BD*( 1) C 8- H 9 1.19 1.24 0.034 24. BD ( 1) C 3- C 8 74. RY ( 1) O 2 0.86 1.93 0.036 24. BD ( 1) C 3- C 8 94. RY ( 1) C 4 1.27 1.72 0.042 24. BD ( 1) C 3- C 8 124. RY ( 1) C 7 1.04 2.00 0.041 24. BD ( 1) C 3- C 8 125. RY ( 2) C 7 1.03 1.43 0.034 25. BD ( 2) C 3- C 8 41. BD*( 1) C 1- O 2 2.21 0.67 0.034 25. BD ( 2) C 3- C 8 42. BD*( 1) C 1- H 17 0.51 0.85 0.019 25. BD ( 2) C 3- C 8 50. BD*( 2) C 4- C 5 33.01 0.35 0.096 25. BD ( 2) C 3- C 8 55. BD*( 2) C 6- C 7 23.12 0.37 0.083 25. BD ( 2) C 3- C 8 75. RY ( 2) O 2 0.91 1.54 0.033 25. BD ( 2) C 3- C 8 126. RY ( 3) C 7 1.06 1.06 0.030 25. BD ( 2) C 3- C 8 127. RY ( 4) C 7 0.64 2.25 0.034 26. BD ( 1) C 4- C 5 45. BD*( 1) O 2- C 3 3.36 1.15 0.055 26. BD ( 1) C 4- C 5 46. BD*( 1) C 3- C 4 2.24 1.29 0.048 26. BD ( 1) C 4- C 5 52. BD*( 1) C 5- C 6 3.01 1.31 0.056 26. BD ( 1) C 4- C 5 53. BD*( 1) C 5- C 12 1.65 1.22 0.040 26. BD ( 1) C 4- C 5 56. BD*( 1) C 6- H 11 1.79 1.23 0.042 26. BD ( 1) C 4- C 5 62. BD*( 1) C 12- H 14 1.19 1.18 0.033 26. BD ( 1) C 4- C 5 84. RY ( 1) C 3 0.73 1.93 0.033 26. BD ( 1) C 4- C 5 85. RY ( 2) C 3 1.50 1.75 0.046 26. BD ( 1) C 4- C 5 114. RY ( 1) C 6 0.85 1.97 0.037 26. BD ( 1) C 4- C 5 147. RY ( 1) C 12 0.88 1.52 0.033 27. BD ( 2) C 4- C 5 48. BD*( 2) C 3- C 8 20.68 0.37 0.078 27. BD ( 2) C 4- C 5 50. BD*( 2) C 4- C 5 2.09 0.35 0.024 27. BD ( 2) C 4- C 5 55. BD*( 2) C 6- C 7 30.56 0.37 0.095 27. BD ( 2) C 4- C 5 61. BD*( 2) C 12- O 13 33.04 0.35 0.096 27. BD ( 2) C 4- C 5 106. RY ( 3) C 5 0.51 1.26 0.023 27. BD ( 2) C 4- C 5 116. RY ( 3) C 6 1.38 1.98 0.047 27. BD ( 2) C 4- C 5 150. RY ( 4) C 12 0.86 2.30 0.040 27. BD ( 2) C 4- C 5 152. RY ( 6) C 12 0.51 1.03 0.021 27. BD ( 2) C 4- C 5 168. RY ( 1) O 15 0.62 1.52 0.027 27. BD ( 2) C 4- C 5 169. RY ( 2) O 15 0.79 1.52 0.031 28. BD ( 1) C 4- O 15 47. BD*( 1) C 3- C 8 1.42 1.56 0.042 28. BD ( 1) C 4- O 15 49. BD*( 1) C 4- C 5 0.69 1.52 0.029 28. BD ( 1) C 4- O 15 52. BD*( 1) C 5- C 6 1.41 1.53 0.042 28. BD ( 1) C 4- O 15 84. RY ( 1) C 3 0.65 2.15 0.033 29. BD ( 1) C 5- C 6 49. BD*( 1) C 4- C 5 3.13 1.28 0.056 29. BD ( 1) C 5- C 6 51. BD*( 1) C 4- O 15 3.61 1.13 0.057 29. BD ( 1) C 5- C 6 53. BD*( 1) C 5- C 12 1.68 1.20 0.040 29. BD ( 1) C 5- C 6 54. BD*( 1) C 6- C 7 2.02 1.33 0.046 29. BD ( 1) C 5- C 6 56. BD*( 1) C 6- H 11 1.05 1.21 0.032 29. BD ( 1) C 5- C 6 58. BD*( 1) C 7- H 10 2.29 1.23 0.047 29. BD ( 1) C 5- C 6 60. BD*( 1) C 12- O 13 1.71 1.32 0.042 29. BD ( 1) C 5- C 6 95. RY ( 2) C 4 1.07 1.83 0.040 29. BD ( 1) C 5- C 6 124. RY ( 1) C 7 1.11 1.98 0.042 29. BD ( 1) C 5- C 6 125. RY ( 2) C 7 1.06 1.41 0.034 29. BD ( 1) C 5- C 6 149. RY ( 3) C 12 0.61 1.77 0.029 30. BD ( 1) C 5- C 12 46. BD*( 1) C 3- C 4 2.55 1.28 0.051 30. BD ( 1) C 5- C 12 49. BD*( 1) C 4- C 5 1.50 1.29 0.039 30. BD ( 1) C 5- C 12 52. BD*( 1) C 5- C 6 1.96 1.30 0.045 30. BD ( 1) C 5- C 12 54. BD*( 1) C 6- C 7 1.94 1.34 0.045 30. BD ( 1) C 5- C 12 94. RY ( 1) C 4 0.52 1.71 0.027 30. BD ( 1) C 5- C 12 95. RY ( 2) C 4 1.01 1.84 0.039 30. BD ( 1) C 5- C 12 114. RY ( 1) C 6 1.69 1.96 0.051 30. BD ( 1) C 5- C 12 157. RY ( 1) O 13 1.31 1.99 0.046 31. BD ( 1) C 6- C 7 52. BD*( 1) C 5- C 6 2.16 1.30 0.047 31. BD ( 1) C 6- C 7 53. BD*( 1) C 5- C 12 2.86 1.20 0.052 31. BD ( 1) C 6- C 7 56. BD*( 1) C 6- H 11 1.51 1.22 0.038 31. BD ( 1) C 6- C 7 57. BD*( 1) C 7- C 8 1.90 1.31 0.044 31. BD ( 1) C 6- C 7 58. BD*( 1) C 7- H 10 1.45 1.23 0.038 31. BD ( 1) C 6- C 7 59. BD*( 1) C 8- H 9 2.16 1.23 0.046 31. BD ( 1) C 6- C 7 105. RY ( 2) C 5 2.47 2.07 0.064 31. BD ( 1) C 6- C 7 134. RY ( 1) C 8 0.60 1.96 0.031 31. BD ( 1) C 6- C 7 135. RY ( 2) C 8 1.58 1.49 0.043 32. BD ( 2) C 6- C 7 48. BD*( 2) C 3- C 8 29.89 0.37 0.093 32. BD ( 2) C 6- C 7 50. BD*( 2) C 4- C 5 23.38 0.35 0.080 32. BD ( 2) C 6- C 7 106. RY ( 3) C 5 1.49 1.26 0.039 32. BD ( 2) C 6- C 7 136. RY ( 3) C 8 0.81 2.17 0.037 32. BD ( 2) C 6- C 7 137. RY ( 4) C 8 0.67 1.15 0.025 33. BD ( 1) C 6- H 11 49. BD*( 1) C 4- C 5 4.41 1.17 0.064 33. BD ( 1) C 6- H 11 52. BD*( 1) C 5- C 6 0.63 1.19 0.024 33. BD ( 1) C 6- H 11 54. BD*( 1) C 6- C 7 0.74 1.22 0.027 33. BD ( 1) C 6- H 11 57. BD*( 1) C 7- C 8 3.41 1.20 0.057 33. BD ( 1) C 6- H 11 105. RY ( 2) C 5 0.97 1.96 0.039 33. BD ( 1) C 6- H 11 124. RY ( 1) C 7 1.11 1.88 0.041 34. BD ( 1) C 7- C 8 45. BD*( 1) O 2- C 3 3.89 1.12 0.059 34. BD ( 1) C 7- C 8 47. BD*( 1) C 3- C 8 1.72 1.31 0.042 34. BD ( 1) C 7- C 8 54. BD*( 1) C 6- C 7 1.93 1.32 0.045 34. BD ( 1) C 7- C 8 56. BD*( 1) C 6- H 11 2.61 1.21 0.050 34. BD ( 1) C 7- C 8 58. BD*( 1) C 7- H 10 1.16 1.22 0.034 34. BD ( 1) C 7- C 8 59. BD*( 1) C 8- H 9 1.29 1.22 0.035 34. BD ( 1) C 7- C 8 84. RY ( 1) C 3 0.96 1.90 0.038 34. BD ( 1) C 7- C 8 85. RY ( 2) C 3 1.32 1.73 0.043 34. BD ( 1) C 7- C 8 114. RY ( 1) C 6 0.59 1.94 0.030 34. BD ( 1) C 7- C 8 115. RY ( 2) C 6 1.43 1.48 0.041 35. BD ( 1) C 7- H 10 47. BD*( 1) C 3- C 8 3.46 1.20 0.058 35. BD ( 1) C 7- H 10 52. BD*( 1) C 5- C 6 3.73 1.18 0.059 35. BD ( 1) C 7- H 10 54. BD*( 1) C 6- C 7 0.78 1.22 0.028 35. BD ( 1) C 7- H 10 57. BD*( 1) C 7- C 8 0.64 1.19 0.025 35. BD ( 1) C 7- H 10 114. RY ( 1) C 6 0.80 1.84 0.034 35. BD ( 1) C 7- H 10 134. RY ( 1) C 8 0.75 1.85 0.033 36. BD ( 1) C 8- H 9 45. BD*( 1) O 2- C 3 1.70 1.01 0.037 36. BD ( 1) C 8- H 9 46. BD*( 1) C 3- C 4 4.74 1.16 0.066 36. BD ( 1) C 8- H 9 47. BD*( 1) C 3- C 8 0.66 1.20 0.025 36. BD ( 1) C 8- H 9 54. BD*( 1) C 6- C 7 3.32 1.22 0.057 36. BD ( 1) C 8- H 9 57. BD*( 1) C 7- C 8 0.59 1.19 0.024 36. BD ( 1) C 8- H 9 84. RY ( 1) C 3 0.96 1.80 0.037 36. BD ( 1) C 8- H 9 124. RY ( 1) C 7 0.93 1.87 0.037 37. BD ( 1) C 12- O 13 52. BD*( 1) C 5- C 6 1.18 1.64 0.039 37. BD ( 1) C 12- O 13 104. RY ( 1) C 5 0.70 2.30 0.036 37. BD ( 1) C 12- O 13 105. RY ( 2) C 5 0.76 2.42 0.038 38. BD ( 2) C 12- O 13 50. BD*( 2) C 4- C 5 5.39 0.51 0.047 39. BD ( 1) C 12- H 14 49. BD*( 1) C 4- C 5 3.95 1.20 0.062 39. BD ( 1) C 12- H 14 104. RY ( 1) C 5 1.19 1.88 0.042 39. BD ( 1) C 12- H 14 157. RY ( 1) O 13 1.45 1.91 0.047 40. BD ( 1) O 15- H 16 46. BD*( 1) C 3- C 4 5.87 1.38 0.080 40. BD ( 1) O 15- H 16 94. RY ( 1) C 4 0.93 1.81 0.037 40. BD ( 1) O 15- H 16 95. RY ( 2) C 4 0.73 1.94 0.034 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H8O3) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.58863 2. CR ( 1) O 2 2.00000 -19.65778 3. CR ( 1) C 3 2.00000 -10.61057 4. CR ( 1) C 4 2.00000 -10.63260 5. CR ( 1) C 5 2.00000 -10.56870 6. CR ( 1) C 6 2.00000 -10.57207 7. CR ( 1) C 7 2.00000 -10.56007 8. CR ( 1) C 8 2.00000 -10.56660 9. CR ( 1) C 12 2.00000 -10.65567 10. CR ( 1) O 13 2.00000 -19.66068 11. CR ( 1) O 15 2.00000 -19.67167 12. LP ( 1) O 2 1.95527 -0.53664 46(v),44(v),48(v),84(v) 42(v),64(v),47(v),88(v) 13. LP ( 2) O 2 1.91390 -0.41117 48(v),43(v),47(v),46(v) 44(v),87(v),65(v) 14. LP ( 1) O 13 1.97535 -0.66913 147(v),63(r),53(v) 15. LP ( 2) O 13 1.88078 -0.38018 62(v),63(r),53(v),148(v) 151(v) 16. LP ( 1) O 15 1.97455 -0.59272 49(v),94(v),46(v),44(r) 97(v) 17. LP ( 2) O 15 1.83504 -0.38677 50(v),96(v),44(r) 18. BD ( 1) C 1- O 2 1.98254 -0.79183 48(v),47(v),86(v),85(v) 19. BD ( 1) C 1- H 17 1.99156 -0.56025 45(v),75(v) 20. BD ( 1) C 1- H 18 1.99768 -0.56226 74(v) 21. BD ( 1) C 1- H 19 1.99711 -0.56118 74(v) 22. BD ( 1) O 2- C 3 1.98993 -0.86903 49(v),57(v),66(v),42(v) 47(g),134(v) 23. BD ( 1) C 3- C 4 1.97756 -0.69934 53(v),104(v),49(g),47(g) 63(v),59(v),134(v),74(v) 168(v) 24. BD ( 1) C 3- C 8 1.97869 -0.69208 51(v),46(g),58(v),57(g) 41(v),94(v),59(g),124(v) 125(v),74(v) 25. BD ( 2) C 3- C 8 1.68298 -0.30810 50(v),55(v),41(v),126(v) 75(v),127(v),42(r) 26. BD ( 1) C 4- C 5 1.97407 -0.69495 45(v),52(g),46(g),56(v) 53(g),85(v),62(v),147(v) 114(v),84(v) 27. BD ( 2) C 4- C 5 1.62099 -0.30507 61(v),55(v),48(v),50(g) 116(v),150(v),169(v),168(v) 152(v),106(g) 28. BD ( 1) C 4- O 15 1.99421 -0.91613 47(v),52(v),49(g),84(v) 29. BD ( 1) C 5- C 6 1.97315 -0.67518 51(v),49(g),58(v),54(g) 60(v),53(g),124(v),95(v) 125(v),56(g),149(v) 30. BD ( 1) C 5- C 12 1.98368 -0.68361 46(v),52(g),54(v),114(v) 49(g),157(v),95(v),94(v) 31. BD ( 1) C 6- C 7 1.98076 -0.67909 53(v),105(v),52(g),59(v) 57(g),135(v),56(g),58(g) 134(v) 32. BD ( 2) C 6- C 7 1.71321 -0.30509 48(v),50(v),106(v),136(v) 137(v) 33. BD ( 1) C 6- H 11 1.98129 -0.57192 49(v),57(v),124(v),105(v) 54(g),52(g) 34. BD ( 1) C 7- C 8 1.97768 -0.66931 45(v),56(v),54(g),47(g) 115(v),85(v),59(g),58(g) 84(v),114(v) 35. BD ( 1) C 7- H 10 1.98282 -0.56491 52(v),47(v),114(v),54(g) 134(v),57(g) 36. BD ( 1) C 8- H 9 1.97931 -0.56346 46(v),54(v),45(v),84(v) 124(v),47(g),57(g) 37. BD ( 1) C 12- O 13 1.99716 -1.02430 52(v),105(v),104(v) 38. BD ( 2) C 12- O 13 1.98425 -0.46620 50(v) 39. BD ( 1) C 12- H 14 1.98875 -0.60049 49(v),157(v),104(v) 40. BD ( 1) O 15- H 16 1.98753 -0.78325 46(v),94(v),95(v) ------ non-Lewis ---------------------------------- 41. BD*( 1) C 1- O 2 0.00795 0.36616 42. BD*( 1) C 1- H 17 0.00776 0.54200 43. BD*( 1) C 1- H 18 0.01683 0.51435 44. BD*( 1) C 1- H 19 0.01851 0.53764 45. BD*( 1) O 2- C 3 0.02322 0.45054 46. BD*( 1) C 3- C 4 0.04295 0.59494 47. BD*( 1) C 3- C 8 0.02436 0.63926 48. BD*( 2) C 3- C 8 0.32496 0.06129 49. BD*( 1) C 4- C 5 0.03375 0.60217 50. BD*( 2) C 4- C 5 0.43545 0.04203 51. BD*( 1) C 4- O 15 0.01523 0.45795 52. BD*( 1) C 5- C 6 0.01929 0.61644 53. BD*( 1) C 5- C 12 0.04846 0.52298 54. BD*( 1) C 6- C 7 0.01301 0.65234 55. BD*( 2) C 6- C 7 0.30329 0.06219 56. BD*( 1) C 6- H 11 0.01361 0.53642 57. BD*( 1) C 7- C 8 0.01367 0.62596 58. BD*( 1) C 7- H 10 0.01209 0.55363 59. BD*( 1) C 8- H 9 0.01119 0.54921 60. BD*( 1) C 12- O 13 0.00380 0.64789 61. BD*( 2) C 12- O 13 0.14148 0.04194 62. BD*( 1) C 12- H 14 0.04942 0.48043 63. BD*( 1) O 15- H 16 0.04534 0.50177 64. RY ( 1) C 1 0.00193 1.04581 65. RY ( 2) C 1 0.00144 1.99849 66. RY ( 3) C 1 0.00118 1.12482 67. RY ( 4) C 1 0.00052 0.92055 68. RY ( 5) C 1 0.00013 1.42044 69. RY ( 6) C 1 0.00002 1.50552 70. RY ( 7) C 1 0.00001 2.23200 71. RY ( 8) C 1 0.00000 2.99529 72. RY ( 9) C 1 0.00000 2.06593 73. RY (10) C 1 0.00000 2.63568 74. RY ( 1) O 2 0.00383 1.24064 75. RY ( 2) O 2 0.00230 1.22958 76. RY ( 3) O 2 0.00044 1.90637 77. RY ( 4) O 2 0.00012 2.06506 78. RY ( 5) O 2 0.00011 2.11445 79. RY ( 6) O 2 0.00006 2.58790 80. RY ( 7) O 2 0.00002 2.17029 81. RY ( 8) O 2 0.00001 2.68979 82. RY ( 9) O 2 0.00001 2.83390 83. RY (10) O 2 0.00000 2.13476 84. RY ( 1) C 3 0.00545 1.23307 85. RY ( 2) C 3 0.00490 1.05764 86. RY ( 3) C 3 0.00245 1.02513 87. RY ( 4) C 3 0.00176 2.40252 88. RY ( 5) C 3 0.00110 1.66374 89. RY ( 6) C 3 0.00051 1.90193 90. RY ( 7) C 3 0.00041 1.63559 91. RY ( 8) C 3 0.00012 2.49145 92. RY ( 9) C 3 0.00005 3.88411 93. RY (10) C 3 0.00001 2.35815 94. RY ( 1) C 4 0.00684 1.02339 95. RY ( 2) C 4 0.00397 1.15904 96. RY ( 3) C 4 0.00258 1.96517 97. RY ( 4) C 4 0.00121 2.06673 98. RY ( 5) C 4 0.00078 1.76914 99. RY ( 6) C 4 0.00053 1.80421 100. RY ( 7) C 4 0.00025 1.77147 101. RY ( 8) C 4 0.00020 1.53884 102. RY ( 9) C 4 0.00006 3.96314 103. RY (10) C 4 0.00000 2.38983 104. RY ( 1) C 5 0.00489 1.27821 105. RY ( 2) C 5 0.00365 1.39165 106. RY ( 3) C 5 0.00086 0.95275 107. RY ( 4) C 5 0.00064 1.70970 108. RY ( 5) C 5 0.00047 1.38767 109. RY ( 6) C 5 0.00018 1.92047 110. RY ( 7) C 5 0.00011 3.10201 111. RY ( 8) C 5 0.00006 2.84598 112. RY ( 9) C 5 0.00003 2.85411 113. RY (10) C 5 0.00000 2.36367 114. RY ( 1) C 6 0.00466 1.27427 115. RY ( 2) C 6 0.00240 0.81193 116. RY ( 3) C 6 0.00084 1.67092 117. RY ( 4) C 6 0.00056 0.99834 118. RY ( 5) C 6 0.00013 1.34543 119. RY ( 6) C 6 0.00008 2.29338 120. RY ( 7) C 6 0.00002 3.86694 121. RY ( 8) C 6 0.00001 2.41184 122. RY ( 9) C 6 0.00001 1.81972 123. RY (10) C 6 0.00001 2.34242 124. RY ( 1) C 7 0.00451 1.30471 125. RY ( 2) C 7 0.00255 0.73309 126. RY ( 3) C 7 0.00068 0.74968 127. RY ( 4) C 7 0.00055 1.93944 128. RY ( 5) C 7 0.00013 1.82795 129. RY ( 6) C 7 0.00009 2.16495 130. RY ( 7) C 7 0.00003 3.60549 131. RY ( 8) C 7 0.00001 2.23887 132. RY ( 9) C 7 0.00001 2.41602 133. RY (10) C 7 0.00000 1.80094 134. RY ( 1) C 8 0.00444 1.28386 135. RY ( 2) C 8 0.00284 0.81492 136. RY ( 3) C 8 0.00075 1.86231 137. RY ( 4) C 8 0.00055 0.84404 138. RY ( 5) C 8 0.00036 1.20680 139. RY ( 6) C 8 0.00008 2.25031 140. RY ( 7) C 8 0.00004 3.97946 141. RY ( 8) C 8 0.00002 2.01999 142. RY ( 9) C 8 0.00001 2.21598 143. RY (10) C 8 0.00000 2.40132 144. RY ( 1) H 9 0.00104 0.62297 145. RY ( 1) H 10 0.00062 0.61107 146. RY ( 1) H 11 0.00100 0.62367 147. RY ( 1) C 12 0.01130 0.82358 148. RY ( 2) C 12 0.00425 2.09269 149. RY ( 3) C 12 0.00194 1.09894 150. RY ( 4) C 12 0.00172 1.99192 151. RY ( 5) C 12 0.00031 1.28429 152. RY ( 6) C 12 0.00011 0.72861 153. RY ( 7) C 12 0.00007 3.78087 154. RY ( 8) C 12 0.00001 2.21979 155. RY ( 9) C 12 0.00001 1.83347 156. RY (10) C 12 0.00000 2.25854 157. RY ( 1) O 13 0.00264 1.31066 158. RY ( 2) O 13 0.00065 1.05385 159. RY ( 3) O 13 0.00025 1.70902 160. RY ( 4) O 13 0.00010 1.73919 161. RY ( 5) O 13 0.00003 3.00083 162. RY ( 6) O 13 0.00001 1.80365 163. RY ( 7) O 13 0.00001 1.82786 164. RY ( 8) O 13 0.00000 2.02175 165. RY ( 9) O 13 0.00000 2.04604 166. RY (10) O 13 0.00000 3.26781 167. RY ( 1) H 14 0.00232 0.65757 168. RY ( 1) O 15 0.00189 1.21028 169. RY ( 2) O 15 0.00169 1.21873 170. RY ( 3) O 15 0.00018 1.53292 171. RY ( 4) O 15 0.00011 1.81712 172. RY ( 5) O 15 0.00004 2.77450 173. RY ( 6) O 15 0.00003 2.23587 174. RY ( 7) O 15 0.00002 2.86810 175. RY ( 8) O 15 0.00001 2.04117 176. RY ( 9) O 15 0.00001 1.96811 177. RY (10) O 15 0.00000 2.96312 178. RY ( 1) H 16 0.00441 0.75188 179. RY ( 1) H 17 0.00050 0.66636 180. RY ( 1) H 18 0.00141 0.69666 181. RY ( 1) H 19 0.00137 0.74453 ------------------------------- Total Lewis 78.25176 ( 97.8147%) Valence non-Lewis 1.62561 ( 2.0320%) Rydberg non-Lewis 0.12263 ( 0.1533%) ------------------------------- Total unit 1 80.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 13 2 15 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 3 4 D 3 8 D 4 5 S 4 15 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 12 13 S 12 14 S 15 16 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3429482 words of 99889135 available 70 candidate reference structure(s) calculated by SR LEWIS NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 25 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.4 above minimum (rhomin=1.74824) Initial loops searched 207 bonding pattern(s); 3 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 3.13 kcal/mol for reference 3 Reference 1: rho*=1.74824, f(w)=0.96893 converged after 107 iterations Reference 2: rho*=1.93036, f(w)=0.97299 converged after 129 iterations Reference 3: rho*=2.08291, f(w)=0.95551 converged after 114 iterations Warning: reference structure has lower weight than 16 of the secondaries Multi-ref( 3): D(W)=0.03786, F(W)=0.23050 converged after 222 iterations 1 reference structure has low weight (<35.0% of 11.5%); discarded Delocalization list threshold set to 1.19 kcal/mol for reference 4 Delocalization list threshold set to 1.63 kcal/mol for reference 5 Delocalization list threshold set to 3.37 kcal/mol for reference 6 Reference 4: rho*=2.36168, f(w)=0.83528 converged after 113 iterations low weight, neglected in multi-reference treatment Reference 5: rho*=2.39443, f(w)=0.92193 converged after 111 iterations low weight, neglected in multi-reference treatment Reference 6: rho*=2.29993, f(w)=0.92061 converged after 108 iterations low weight, neglected in multi-reference treatment Multi-ref( 2): D(W)=0.03811, F(W)=0.22546 converged after 210 iterations 3 reference structures have low weight (<35.0% of 14.1%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.53073 1.74824 0.06669 0.96893 0.98095 0.98095 2 0.46927 1.93036 0.07683 0.97299 0.98342 0.98342 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 1 2. O 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 1 0 0 0 2 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 1 0 0 5. C 0 0 0 2 0 1 0 0 0 0 0 1 0 0 0 0 0 6. C 0 0 0 0 1 0 2 0 0 0 1 0 0 0 0 0 0 7. C 0 0 0 0 0 2 0 1 0 1 0 0 0 0 0 0 0 8. C 0 0 2 0 0 0 1 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. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 12. C 0 0 0 0 1 0 0 0 0 0 0 0 2 1 0 0 0 13. O 0 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 15. O 0 0 0 1 0 0 0 0 0 0 0 0 0 0 2 1 0 16. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 ---- --- --- 1. C 1 1 2. O 0 0 3. C 0 0 4. C 0 0 5. C 0 0 6. C 0 0 7. C 0 0 8. C 0 0 9. H 0 0 10. H 0 0 11. H 0 0 12. C 0 0 13. O 0 0 14. H 0 0 15. O 0 0 16. H 0 0 17. H 0 0 18. H 0 0 19. H 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 19.97 2* 17.17 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8 3 5.84 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7 4 5.77 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5 5 (2) 4.69 ( C 4- C 5), C 4- O 15, C 5, ( O 15) 6 (2) 4.34 ( C 3- C 8), ( C 4- C 5), C 4- O 15, C 5- C 6, ( C 6- C 7), C 7- C 8, C 3, ( O 15) 7 4.23 ( C 3- C 8), ( C 6- C 7), C 7- C 8, C 6 8 3.94 ( C 4- C 5), C 5- C 12, ( C 12- O 13), O 13 9 (2) 3.62 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 12, ( C 6- C 7), C 7- C 8, ( C 12- O 13), O 13 10 (3) 1.82 O 2- C 3, ( C 3- C 8), ( O 2), C 8 11 1.78 ( C 3- C 8), ( C 6- C 7), C 7- C 8, C 3 12 (4) 1.64 O 2- C 3, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( O 2), C 4 13 1.33 C 12- O 13, ( C 12- H 14), ( O 13), H 14 14 1.22 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 8 15 1.18 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 12- O 13, ( C 12- H 14), ( O 13), H 14 16 (2) 1.16 ( C 5- C 12), C 12- O 13, C 5, ( O 13) 17 (2) 1.03 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 5- C 12), ( C 6- C 7), C 7- C 8, C 12- O 13, C 5, ( O 13) 18 (2) 0.65 O 13- H 16, ( O 15- H 16), ( O 13), O 15 19 0.64 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 4 20 (2) 0.56 O 13- O 15, ( O 15- H 16), ( O 13), H 16 21 (2) 0.56 C 1- O 2, ( C 1- H 19), ( O 2), H 19 22 (2) 0.54 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, O 13- H 16, ( O 15- H 16), ( O 13), O 15 23 (2) 0.52 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, O 13- O 15, ( O 15- H 16), ( O 13), H 16 24 0.50 C 1- O 2, ( C 1- H 18), ( O 2), H 18 25 (2) 0.49 C 1- O 2, ( C 1- H 19), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( O 2), H 19 26 0.45 C 1- O 2, ( C 1- H 18), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( O 2), H 18 27 (2) 0.41 ( C 1- O 2), O 2- C 3, ( C 3- C 8), C 8 28 0.40 ( C 3- C 4), C 4- O 15, C 3, ( O 15) 29 0.30 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 12, ( C 6- C 7), C 7- C 8, ( C 12- O 13), C 6 30 0.30 ( C 4- C 5), C 5- C 12, ( C 12- O 13), C 4 31 0.28 ( C 1- O 2), O 2- C 3, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 4 32 0.28 ( C 1- O 2), O 2- C 3, ( C 3- C 8), C 1 33 0.27 ( C 3- C 4), C 4- O 15, ( O 15- H 16), C 3 34 0.27 C 1- O 2, ( C 1- H 17), ( O 2), H 17 35 0.24 C 1- O 2, ( C 1- H 17), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( O 2), H 17 36 0.24 ( C 3- C 8), ( C 4- C 5), C 4- O 15, C 5- C 6, ( C 6- C 7), C 7- C 8, ( O 15- H 16), C 3 37 0.24 ( C 4- C 5), C 5- C 12, ( C 12- H 14), C 4 38 0.23 C 3- C 4, ( C 3- C 8), ( C 4- O 15), O 15 39 0.23 C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 7- H 10), C 3 40 0.23 ( O 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- H 9), O 2 41 0.23 C 4- C 5, ( C 4- O 15), ( C 5- C 6), O 15 42 0.23 ( O 2- C 3), C 3- C 8, ( C 8- H 9), O 2 43 0.22 ( C 4- C 5), C 5- C 6, ( C 6- H 11), C 4 44 0.22 C 6- C 7, ( C 6- H 11), ( C 7- C 8), C 8 45 0.21 ( C 5- C 6), C 6- C 7, ( C 7- H 10), C 5 46 (2) 0.21 O 2- C 3, ( C 3- C 4), ( O 2), C 4 47 0.21 ( C 1- O 2), O 2- C 3, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 1 48 0.21 C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), ( C 4- O 15), C 5- C 6, ( C 6- C 7), C 7- C 8, O 15 49 0.21 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 12, ( C 6- C 7), C 7- C 8, ( C 12- H 14), C 4 50 0.20 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- H 11), C 7- C 8, C 4 51 0.20 C 3- C 4, ( C 3- C 8), ( C 4- O 15), ( C 6- C 7), C 7- C 8, O 15 52 0.19 ( O 2- C 3), C 3- C 4, ( C 4- C 5), O 2 53 0.18 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- H 11), C 8 54 0.18 ( C 3- C 8), C 7- C 8, ( C 7- H 10), C 3 55 0.17 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 4- O 15, C 5- C 6, ( C 6- C 7), C 7- C 8, C 5, ( O 15) 56 0.16 C 1- O 2, ( C 1- H 17), ( O 2- C 3), C 3 57 0.16 ( C 3- C 4), C 3- C 8, ( C 8- H 9), H 9 58 0.16 ( C 5- C 6), C 5- C 12, ( C 12- O 13), O 13 59 0.15 ( C 4- C 5), C 5- C 6, ( C 6- H 11), H 11 60 0.15 ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 6 61 0.15 C 1- O 2, ( C 1- H 17), ( O 2- C 3), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 3 62 0.14 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- H 9), H 9 63 0.14 O 2- C 3, C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( O 2), C 8 64 0.14 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- H 11), C 7- C 8, H 11 65 0.13 ( C 3- C 4), ( C 3- C 8), C 3, C 8 66 0.13 ( O 2- C 3), C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, O 2 67 0.13 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), ( C 6- C 7), C 7- C 8, C 5, C 6 68 0.12 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 8- H 9), C 6 69 0.12 ( C 7- C 8), ( C 7- H 10), C 7, H 10 70 0.12 C 5- C 6, ( C 5- C 12), ( C 6- C 7), C 7 71 0.12 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 7- C 8, ( C 7- H 10), C 5 72 0.11 ( C 6- C 7), ( C 7- H 10), C 7, H 10 73 0.11 ( O 2- C 3), C 3- C 8, ( C 7- C 8), C 7 74 0.11 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 7- H 10), C 7, H 10 75 0.10 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 5- C 12), ( C 6- C 7), C 7- C 8, C 5, C 6 76 0.10 ( C 5- C 6), ( C 5- C 12), C 5, C 6 77 0.10 ( C 3- C 4), C 3- C 8, ( C 8- H 9), C 4 78 0.10 ( O 2- C 3), C 3- C 8, ( C 7- C 8), O 2 79 0.10 C 6- C 7, ( C 6- H 11), ( C 7- C 8), H 11 80 0.10 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- C 12), ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 7 81-146 4.19 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0052 1.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.6250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.3904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. O t 1.0154 1.9463 1.0344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6250 --- 0.6625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3904 --- 0.3719 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0344 0.0849 1.3641 0.0000 0.0000 0.0000 1.4632 0.0000 c 0.0000 0.6625 --- 1.2833 0.0000 0.0000 0.0000 1.3826 0.0000 i 0.0000 0.3719 --- 0.0808 0.0000 0.0000 0.0000 0.0806 0.0000 4. C t 0.0000 0.0000 1.3641 0.0471 1.3813 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.2833 --- 1.2691 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0808 --- 0.1122 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.3813 0.1443 1.3895 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.2691 --- 1.2903 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1122 --- 0.0992 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.3895 0.0609 1.4946 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.2903 --- 1.3985 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0992 --- 0.0961 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4946 0.0714 1.4275 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3985 --- 1.3595 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0961 --- 0.0681 0.0000 8. C t 0.0000 0.0000 1.4632 0.0000 0.0000 0.0000 1.4275 0.0491 0.9841 c 0.0000 0.0000 1.3826 0.0000 0.0000 0.0000 1.3595 --- 0.7271 i 0.0000 0.0000 0.0806 0.0000 0.0000 0.0000 0.0681 --- 0.2570 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9841 0.0068 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7271 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2570 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9851 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7348 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2503 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9839 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7390 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2449 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0000 0.0000 1.0563 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.9176 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1387 0.0000 0.0000 0.0000 0.0000 13. 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 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. O t 0.0000 0.0000 0.0000 1.0918 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6756 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.4162 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 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7581 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2314 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 0.9918 0.9905 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7646 0.7817 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2272 0.2087 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 1.0918 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6756 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.4162 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 1.0563 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.9839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2503 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 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0037 1.9635 0.9695 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 1.2555 0.7774 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.7081 0.1921 0.0000 0.0000 0.0000 0.0000 13. O t 0.0000 0.0000 1.9635 2.0073 0.0000 0.0109 0.0119 0.0000 0.0000 c 0.0000 0.0000 1.2555 --- 0.0000 0.0001 0.0002 0.0000 0.0000 i 0.0000 0.0000 0.7081 --- 0.0000 0.0108 0.0117 0.0000 0.0000 14. H t 0.0000 0.0000 0.9695 0.0000 0.0261 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7774 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1921 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. O t 0.0000 0.0000 0.0000 0.0109 0.0000 1.9247 0.9708 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0001 0.0000 --- 0.4162 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0108 0.0000 --- 0.5547 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0119 0.0000 0.9708 0.0121 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0002 0.0000 0.4162 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0117 0.0000 0.5547 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0051 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 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0095 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 Atom 19 ---- ------ 1. C t 0.9895 c 0.7581 i 0.2314 2. O t 0.0000 c 0.0000 i 0.0000 3. C t 0.0000 c 0.0000 i 0.0000 4. C t 0.0000 c 0.0000 i 0.0000 5. C t 0.0000 c 0.0000 i 0.0000 6. C t 0.0000 c 0.0000 i 0.0000 7. C t 0.0000 c 0.0000 i 0.0000 8. C t 0.0000 c 0.0000 i 0.0000 9. H t 0.0000 c 0.0000 i 0.0000 10. H t 0.0000 c 0.0000 i 0.0000 11. H t 0.0000 c 0.0000 i 0.0000 12. C t 0.0000 c 0.0000 i 0.0000 13. O t 0.0000 c 0.0000 i 0.0000 14. H t 0.0000 c 0.0000 i 0.0000 15. O t 0.0000 c 0.0000 i 0.0000 16. H t 0.0000 c 0.0000 i 0.0000 17. H t 0.0000 c 0.0000 i 0.0000 18. H t 0.0000 c 0.0000 i 0.0000 19. H t 0.0105 c --- i --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9871 2.9294 1.0577 2. O 2.0499 1.2875 0.7623 3. C 3.8617 3.3285 0.5333 4. C 3.8372 3.2280 0.6092 5. C 3.8271 3.4770 0.3501 6. C 3.8680 3.4278 0.4402 7. C 3.9072 3.4928 0.4144 8. C 3.8748 3.4692 0.4056 9. H 0.9841 0.7271 0.2570 10. H 0.9851 0.7348 0.2503 11. H 0.9839 0.7390 0.2449 12. C 3.9893 2.9505 1.0388 13. O 1.9863 1.2558 0.7306 14. H 0.9695 0.7774 0.1921 15. O 2.0735 1.0918 0.9817 16. H 0.9828 0.4164 0.5664 17. H 0.9918 0.7646 0.2272 18. H 0.9905 0.7817 0.2087 19. H 0.9895 0.7581 0.2314 $NRTSTR STR ! Wgt = 19.97% LONE 2 2 13 2 15 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 3 4 D 3 8 D 4 5 S 4 15 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 12 13 S 12 14 S 15 16 END END STR ! Wgt = 17.17% LONE 2 2 13 2 15 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 3 4 S 3 8 S 4 5 S 4 15 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 12 13 S 12 14 S 15 16 END END $END Maximum scratch memory used by NBO was 3728027 words (28.44 MB) Maximum scratch memory used by G09NBO was 183010 words (1.40 MB) Read Unf file /scratch/webmo-13362/263320/Gau-539.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title o-Vanillin NAtoms= 19 NBasis= 181 NBsUse= 181 ICharg= 0 Multip= 1 NE= 80 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 19 LenBuf= 4000 N= 19 0 0 0 0 Recovered energy= -535.096603411 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-4\SP\RM062X\6-31G(d)\C8H8O3\ZDANOVSKAIA\28-Apr-2018 \0\\#N M062X/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\o-Vanillin\\0,1\C\O,1,1.424094636\C,2,1.364095442,1,114.7372389\C,3, 1.409562189,2,120.7975299,1,-67.77863407,0\C,4,1.408790916,3,118.77399 5,2,-178.0139934,0\C,5,1.404449627,4,120.4094663,3,0.81083271,0\C,6,1. 380556869,5,120.4486496,4,-0.07873273,0\C,3,1.385642663,4,119.658276,5 ,-0.85912586,0\H,8,1.085707354,3,117.2474021,4,-179.2302974,0\H,7,1.08 4205846,6,120.8267916,5,179.7046998,0\H,6,1.087323171,7,120.8982455,8, 179.6623365,0\C,5,1.46038429,6,119.6305364,7,-179.4076654,0\O,12,1.222 878817,5,124.593503,6,179.314488,0\H,12,1.106226564,5,115.7644239,6,-0 .73445698,0\O,4,1.33945237,3,118.2813182,8,178.7948837,0\H,15,0.983280 039,4,107.7282004,3,-179.7598276,0\H,1,1.09055249,2,106.0398262,3,-177 .8613783,0\H,1,1.096781352,2,110.3524766,3,-59.41232736,0\H,1,1.092626 83,2,111.2545208,3,62.81413081,0\\Version=EM64L-G09RevD.01\State=1-A\H F=-535.0966034\RMSD=6.221e-09\Dipole=0.5470978,0.8922711,0.0989075\Qua drupole=-0.0071091,-2.1860247,2.1931338,0.7468697,4.6237902,0.0209232\ PG=C01 [X(C8H8O3)]\\@ TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 8 minutes 18.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 28 20:05:41 2018.