Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556529/Gau-15425.inp" -scrdir="/scratch/webmo-13362/556529/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15426. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=eth anol) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,70=2201,72=4,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=4/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; --------------------------------- C8H8O2 4-formylanisole in ethanol --------------------------------- 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 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 8 A8 3 D7 0 C 6 B10 5 A9 4 D8 0 O 11 B11 6 A10 5 D9 0 H 11 B12 6 A11 5 D10 0 H 5 B13 6 A12 7 D11 0 H 4 B14 3 A13 8 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.42987 B2 1.35377 B3 1.4076 B4 1.38506 B5 1.40719 B6 1.40404 B7 1.38909 B8 1.08341 B9 1.0859 B10 1.46705 B11 1.22446 B12 1.11101 B13 1.08757 B14 1.08529 B15 1.09032 B16 1.09566 B17 1.09566 A1 118.87514 A2 115.59352 A3 119.86824 A4 120.69106 A5 118.96078 A6 121.0451 A7 119.7324 A8 120.16433 A9 120.00307 A10 125.25126 A11 114.55223 A12 119.58704 A13 118.64683 A14 105.64421 A15 111.1725 A16 111.1725 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 0. D11 180. D12 180. D13 180. D14 -61.24972 D15 61.24972 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 1.429871 3 6 0 1.185461 0.000000 2.083610 4 6 0 1.104884 0.000000 3.488902 5 6 0 2.264516 0.000000 4.246295 6 6 0 3.527571 0.000000 3.625915 7 6 0 3.596199 0.000000 2.223551 8 6 0 2.442515 0.000000 1.449861 9 1 0 2.520248 0.000000 0.369245 10 1 0 4.572293 0.000000 1.747713 11 6 0 4.746126 0.000000 4.442833 12 8 0 5.889943 0.000000 4.005803 13 1 0 4.566858 0.000000 5.539282 14 1 0 2.199486 0.000000 5.331919 15 1 0 0.124225 0.000000 3.953824 16 1 0 -1.049931 0.000000 -0.294019 17 1 0 0.491430 0.895749 -0.395727 18 1 0 0.491430 -0.895749 -0.395727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429871 0.000000 3 C 2.397237 1.353769 0.000000 4 C 3.659673 2.336745 1.407600 0.000000 5 C 4.812385 3.613900 2.416933 1.385059 0.000000 6 C 5.058756 4.155281 2.804315 2.426557 1.407188 7 C 4.228100 3.682740 2.414797 2.794238 2.421751 8 C 2.840419 2.442597 1.407773 2.438636 2.802093 9 H 2.547154 2.734333 2.172718 3.425714 3.885475 10 H 4.894932 4.583327 3.403448 3.880034 3.401286 11 C 6.501114 5.621713 4.271332 3.764123 2.489381 12 O 7.123053 6.428596 5.082025 4.812896 3.633394 13 H 7.179126 6.143570 4.834824 4.023596 2.640567 14 H 5.767764 4.479254 3.402905 2.143564 1.087570 15 H 3.955775 2.527008 2.150331 1.085286 2.160182 16 H 1.090322 2.018453 3.263448 4.353588 5.621389 17 H 1.095660 2.092052 2.726015 4.033489 5.049215 18 H 1.095660 2.092052 2.726015 4.033489 5.049215 6 7 8 9 10 6 C 0.000000 7 C 1.404043 0.000000 8 C 2.431575 1.389094 0.000000 9 H 3.408900 2.143856 1.083408 0.000000 10 H 2.149207 1.085901 2.150504 2.472056 0.000000 11 C 1.467049 2.499509 3.776838 4.642053 2.700721 12 O 2.392722 2.904769 4.291572 4.957761 2.614416 13 H 2.177405 3.454889 4.608275 5.560387 3.791574 14 H 2.162003 3.407750 3.889658 4.973029 4.298459 15 H 3.419106 3.879234 3.412375 4.311628 4.965102 16 H 6.026558 5.284381 3.903626 3.631266 5.981477 17 H 5.118019 4.159636 2.831130 2.345986 4.695758 18 H 5.118019 4.159636 2.831130 2.345986 4.695758 11 12 13 14 15 11 C 0.000000 12 O 1.224464 0.000000 13 H 1.111008 2.025367 0.000000 14 H 2.697378 3.921486 2.376436 0.000000 15 H 4.647698 5.765952 4.717061 2.491156 0.000000 16 H 7.485456 8.163964 8.097884 6.496914 4.407133 17 H 6.505111 7.022803 7.255055 6.043654 4.455985 18 H 6.505111 7.022803 7.255055 6.043654 4.455985 16 17 18 16 H 0.000000 17 H 1.785638 0.000000 18 H 1.785638 1.791498 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.469947 2.573915 0.000000 2 8 0 -2.442448 1.144308 0.000000 3 6 0 -1.244634 0.513489 0.000000 4 6 0 -1.298169 -0.893093 0.000000 5 6 0 -0.124186 -1.628044 0.000000 6 6 0 1.126704 -0.983488 0.000000 7 6 0 1.168350 0.419937 0.000000 8 6 0 0.000000 1.171296 0.000000 9 1 0 0.056936 2.253207 0.000000 10 1 0 2.135112 0.914459 0.000000 11 6 0 2.360745 -1.776820 0.000000 12 8 0 3.495945 -1.317873 0.000000 13 1 0 2.202597 -2.876514 0.000000 14 1 0 -0.168325 -2.714718 0.000000 15 1 0 -2.269706 -1.376789 0.000000 16 1 0 -3.525338 2.847688 0.000000 17 1 0 -1.986218 2.979020 0.895749 18 1 0 -1.986218 2.979020 -0.895749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1522242 0.7133716 0.6111616 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 124 symmetry adapted cartesian basis functions of A' symmetry. There are 42 symmetry adapted cartesian basis functions of A" symmetry. There are 124 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 480.2934871583 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.469947 2.573915 0.000000 2 O 2 1.7500 1.100 -2.442448 1.144308 0.000000 3 C 3 1.9255 1.100 -1.244634 0.513489 0.000000 4 C 4 1.9255 1.100 -1.298169 -0.893093 0.000000 5 C 5 1.9255 1.100 -0.124186 -1.628044 0.000000 6 C 6 1.9255 1.100 1.126704 -0.983488 0.000000 7 C 7 1.9255 1.100 1.168350 0.419937 0.000000 8 C 8 1.9255 1.100 0.000000 1.171296 0.000000 9 H 9 1.4430 1.100 0.056936 2.253207 0.000000 10 H 10 1.4430 1.100 2.135112 0.914459 0.000000 11 C 11 1.9255 1.100 2.360745 -1.776820 0.000000 12 O 12 1.7500 1.100 3.495945 -1.317873 0.000000 13 H 13 1.4430 1.100 2.202597 -2.876514 0.000000 14 H 14 1.4430 1.100 -0.168325 -2.714718 0.000000 15 H 15 1.4430 1.100 -2.269706 -1.376789 0.000000 16 H 16 1.4430 1.100 -3.525338 2.847688 0.000000 17 H 17 1.4430 1.100 -1.986218 2.979020 0.895749 18 H 18 1.4430 1.100 -1.986218 2.979020 -0.895749 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 166 RedAO= T EigKep= 4.39D-04 NBF= 124 42 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 124 42 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=147108357. 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. Inv3: Mode=1 IEnd= 7041072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1529. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1347 163. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1529. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1109 618. Error on total polarization charges = 0.00709 SCF Done: E(RB3LYP) = -460.106390164 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0094 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19279 -19.14313 -10.27341 -10.26751 -10.24156 Alpha occ. eigenvalues -- -10.20794 -10.20654 -10.20020 -10.19761 -10.19740 Alpha occ. eigenvalues -- -1.07772 -1.03603 -0.86510 -0.77456 -0.76232 Alpha occ. eigenvalues -- -0.71191 -0.64208 -0.61642 -0.57356 -0.54009 Alpha occ. eigenvalues -- -0.50575 -0.47919 -0.47422 -0.45621 -0.44119 Alpha occ. eigenvalues -- -0.43468 -0.41452 -0.40532 -0.39449 -0.37799 Alpha occ. eigenvalues -- -0.36861 -0.33514 -0.32636 -0.26658 -0.25671 Alpha occ. eigenvalues -- -0.23399 Alpha virt. eigenvalues -- -0.05744 -0.01221 0.04849 0.09543 0.10684 Alpha virt. eigenvalues -- 0.12699 0.13480 0.15714 0.16090 0.16651 Alpha virt. eigenvalues -- 0.17173 0.18116 0.19320 0.24061 0.25975 Alpha virt. eigenvalues -- 0.27011 0.31991 0.34357 0.36271 0.37104 Alpha virt. eigenvalues -- 0.48782 0.49768 0.49931 0.51239 0.52943 Alpha virt. eigenvalues -- 0.54590 0.55777 0.55984 0.56430 0.58180 Alpha virt. eigenvalues -- 0.58610 0.59068 0.61515 0.63618 0.64676 Alpha virt. eigenvalues -- 0.65426 0.69507 0.69881 0.73877 0.77316 Alpha virt. eigenvalues -- 0.80508 0.81507 0.82115 0.83979 0.84735 Alpha virt. eigenvalues -- 0.86172 0.86305 0.87480 0.90486 0.93175 Alpha virt. eigenvalues -- 0.94662 0.96531 0.98206 0.98552 1.01590 Alpha virt. eigenvalues -- 1.02155 1.03690 1.09571 1.10915 1.14683 Alpha virt. eigenvalues -- 1.16417 1.22842 1.23257 1.25978 1.31118 Alpha virt. eigenvalues -- 1.33838 1.36524 1.36841 1.39681 1.43214 Alpha virt. eigenvalues -- 1.44159 1.47996 1.48871 1.51170 1.53951 Alpha virt. eigenvalues -- 1.59835 1.67940 1.75286 1.75376 1.76398 Alpha virt. eigenvalues -- 1.79543 1.81562 1.84777 1.88395 1.92192 Alpha virt. eigenvalues -- 1.92878 1.96487 1.97923 2.02216 2.03855 Alpha virt. eigenvalues -- 2.04704 2.06954 2.09675 2.11137 2.13096 Alpha virt. eigenvalues -- 2.14325 2.22186 2.24023 2.29981 2.31077 Alpha virt. eigenvalues -- 2.32612 2.33437 2.33834 2.36489 2.51253 Alpha virt. eigenvalues -- 2.53510 2.54009 2.58790 2.63405 2.67438 Alpha virt. eigenvalues -- 2.68287 2.71924 2.75943 2.80991 2.90986 Alpha virt. eigenvalues -- 2.95572 2.97227 3.04577 3.19579 3.41864 Alpha virt. eigenvalues -- 3.89731 4.03238 4.08247 4.10652 4.16617 Alpha virt. eigenvalues -- 4.24813 4.30523 4.34939 4.48959 4.75137 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19279 -19.14313 -10.27341 -10.26751 -10.24156 1 1 C 1S 0.00001 -0.00000 0.00000 -0.00008 0.99293 2 2S 0.00018 0.00000 -0.00001 -0.00013 0.04934 3 2PX -0.00005 0.00001 -0.00002 -0.00000 0.00021 4 2PY -0.00040 0.00002 -0.00003 -0.00002 -0.00100 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00172 -0.00005 0.00012 -0.00010 -0.01394 7 3PX 0.00015 -0.00004 0.00005 0.00069 -0.00082 8 3PY 0.00081 0.00001 -0.00003 0.00006 0.00015 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00002 0.00000 -0.00000 -0.00001 -0.00906 11 4YY 0.00044 -0.00001 0.00002 0.00007 -0.00886 12 4ZZ 0.00002 -0.00000 -0.00000 0.00005 -0.00911 13 4XY 0.00003 -0.00000 0.00000 -0.00015 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.99263 -0.00001 0.00001 0.00014 -0.00007 17 2S 0.02545 -0.00004 0.00003 0.00113 0.00007 18 2PX 0.00080 -0.00000 -0.00000 0.00001 0.00006 19 2PY 0.00049 -0.00001 0.00003 -0.00004 0.00001 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.01525 0.00029 -0.00032 -0.00645 0.00076 22 3PX 0.00096 0.00010 -0.00006 -0.00285 -0.00072 23 3PY -0.00056 0.00009 -0.00018 0.00169 -0.00049 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00839 -0.00001 0.00001 -0.00021 -0.00011 26 4YY -0.00855 -0.00003 0.00002 0.00043 -0.00072 27 4ZZ -0.00840 -0.00002 0.00000 0.00086 0.00014 28 4XY -0.00005 0.00001 -0.00002 0.00055 -0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00004 -0.00001 0.00006 0.99297 0.00006 32 2S 0.00014 -0.00002 0.00008 0.04932 -0.00017 33 2PX -0.00043 -0.00002 0.00002 -0.00082 -0.00002 34 2PY 0.00015 -0.00001 0.00001 0.00051 -0.00018 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00025 0.00006 -0.00139 -0.01849 -0.00057 37 3PX 0.00427 0.00013 -0.00063 -0.01029 -0.00013 38 3PY -0.00157 -0.00063 0.00102 0.00457 0.00370 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00006 -0.00002 0.00000 -0.00834 0.00017 41 4YY -0.00007 0.00000 -0.00001 -0.00880 0.00003 42 4ZZ -0.00009 -0.00001 0.00001 -0.00933 -0.00006 43 4XY 0.00005 -0.00000 0.00001 -0.00035 -0.00008 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00002 -0.00005 0.00332 -0.00005 47 2S 0.00014 0.00010 -0.00025 -0.00056 -0.00024 48 2PX -0.00001 -0.00002 0.00003 -0.00008 -0.00007 49 2PY 0.00002 0.00001 -0.00003 -0.00029 0.00007 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00077 -0.00158 0.00347 0.01084 0.00387 52 3PX -0.00123 -0.00072 0.00187 0.00594 0.00140 53 3PY -0.00059 -0.00009 0.00044 0.00328 0.00143 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00007 -0.00002 0.00005 -0.00023 0.00002 56 4YY -0.00010 -0.00000 -0.00000 -0.00046 0.00003 57 4ZZ 0.00001 0.00004 -0.00008 -0.00030 -0.00008 58 4XY -0.00000 0.00002 -0.00004 0.00015 -0.00003 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00001 -0.00000 0.00001 0.00006 0.00003 62 2S 0.00005 -0.00003 0.00006 0.00015 0.00011 63 2PX -0.00003 0.00011 -0.00016 0.00005 0.00005 64 2PY 0.00005 -0.00001 0.00008 -0.00010 -0.00002 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00070 0.00185 -0.00401 -0.00714 -0.00192 67 3PX 0.00010 -0.00034 0.00043 0.00042 -0.00007 68 3PY 0.00033 0.00088 -0.00223 -0.00377 -0.00103 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00004 0.00005 -0.00002 0.00004 -0.00003 71 4YY 0.00001 0.00002 0.00002 0.00004 -0.00001 72 4ZZ 0.00004 0.00001 -0.00002 0.00002 0.00002 73 4XY 0.00001 -0.00002 0.00008 -0.00005 0.00003 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00001 -0.00002 0.00200 -0.00012 -0.00000 77 2S 0.00006 -0.00009 -0.00010 -0.00034 -0.00001 78 2PX -0.00004 -0.00004 -0.00019 0.00013 0.00001 79 2PY 0.00001 -0.00007 0.00025 -0.00007 -0.00003 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00077 0.00106 0.00426 0.00507 0.00016 82 3PX 0.00075 0.00149 -0.00113 -0.00399 -0.00063 83 3PY -0.00066 0.00176 -0.00259 0.00279 -0.00057 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00001 -0.00009 -0.00041 -0.00003 0.00002 86 4YY -0.00003 0.00009 -0.00041 0.00004 -0.00003 87 4ZZ 0.00003 -0.00005 -0.00016 -0.00012 -0.00001 88 4XY -0.00002 -0.00007 0.00019 0.00005 0.00003 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.00001 0.00000 -0.00001 0.00008 -0.00005 92 2S -0.00007 0.00002 -0.00009 0.00025 -0.00019 93 2PX -0.00007 -0.00001 -0.00007 0.00013 0.00002 94 2PY 0.00003 0.00001 -0.00001 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0.00000 115 4XX -0.00009 -0.00001 0.00000 -0.00047 -0.00011 116 4YY -0.00006 0.00000 0.00001 -0.00021 0.00003 117 4ZZ 0.00006 0.00001 -0.00004 -0.00033 0.00000 118 4XY -0.00000 0.00002 -0.00002 -0.00007 0.00006 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S -0.00009 0.00002 -0.00000 0.00020 0.00002 122 2S -0.00070 0.00007 0.00022 0.00176 0.00012 123 10 H 1S 0.00002 0.00008 -0.00012 -0.00010 0.00002 124 2S 0.00018 -0.00035 -0.00024 -0.00082 0.00021 125 11 C 1S 0.00000 -0.00000 0.99285 -0.00005 -0.00000 126 2S 0.00003 0.00051 0.04876 -0.00004 -0.00001 127 2PX 0.00001 0.00001 0.00077 -0.00004 -0.00000 128 2PY -0.00002 0.00002 0.00044 0.00006 -0.00002 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S -0.00048 -0.00366 -0.00826 0.00210 0.00028 131 3PX 0.00031 -0.00308 0.00392 -0.00069 0.00028 132 3PY -0.00004 -0.00220 0.00154 0.00047 0.00048 133 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XX -0.00001 -0.00075 -0.00843 0.00005 0.00001 135 4YY -0.00000 -0.00021 -0.00925 0.00003 0.00001 136 4ZZ 0.00001 -0.00004 -0.00966 -0.00001 -0.00001 137 4XY 0.00001 -0.00032 0.00038 0.00000 -0.00001 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 O 1S 0.00000 0.99273 -0.00009 0.00001 0.00001 141 2S 0.00001 0.02556 0.00055 0.00003 0.00006 142 2PX 0.00000 -0.00102 0.00006 -0.00000 0.00000 143 2PY -0.00001 -0.00041 0.00001 0.00002 -0.00001 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S -0.00011 0.01457 -0.00394 -0.00019 -0.00046 146 3PX 0.00000 -0.00174 0.00206 0.00013 0.00011 147 3PY 0.00004 -0.00053 0.00095 -0.00006 0.00003 148 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XX 0.00001 -0.00772 -0.00019 -0.00000 0.00003 150 4YY 0.00001 -0.00814 0.00027 0.00003 0.00004 151 4ZZ 0.00001 -0.00821 0.00053 0.00002 0.00002 152 4XY -0.00000 0.00020 -0.00031 -0.00001 -0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 H 1S 0.00002 -0.00009 -0.00017 -0.00003 0.00004 156 2S 0.00003 -0.00062 0.00254 -0.00003 0.00017 157 14 H 1S 0.00001 0.00007 -0.00013 -0.00008 -0.00003 158 2S 0.00004 0.00010 -0.00054 -0.00068 -0.00020 159 15 H 1S -0.00000 0.00000 0.00003 0.00017 0.00006 160 2S -0.00065 -0.00014 0.00046 0.00174 0.00044 161 16 H 1S 0.00012 -0.00000 -0.00000 0.00009 -0.00021 162 2S 0.00011 -0.00001 0.00002 0.00021 0.00213 163 17 H 1S 0.00007 0.00001 -0.00001 -0.00008 -0.00004 164 2S 0.00008 0.00001 -0.00003 -0.00013 0.00266 165 18 H 1S 0.00007 0.00001 -0.00001 -0.00008 -0.00004 166 2S 0.00008 0.00001 -0.00003 -0.00013 0.00266 6 7 8 9 10 O O O O O Eigenvalues -- -10.20794 -10.20654 -10.20020 -10.19761 -10.19740 1 1 C 1S -0.00000 0.00000 0.00001 0.00000 -0.00001 2 2S 0.00001 -0.00008 -0.00001 -0.00000 -0.00007 3 2PX -0.00001 -0.00005 0.00001 0.00001 -0.00001 4 2PY -0.00004 0.00001 -0.00002 0.00000 0.00004 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00007 0.00026 0.00015 0.00002 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-0.00000 162 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 163 17 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 164 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00003 165 18 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 166 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00003 161 162 163 164 165 161 16 H 1S 0.21469 162 2S 0.09568 0.10843 163 17 H 1S -0.00046 -0.00601 0.21524 164 2S -0.00650 -0.01614 0.10357 0.13976 165 18 H 1S -0.00046 -0.00601 -0.00052 -0.00820 0.21524 166 2S -0.00650 -0.01614 -0.00820 -0.02602 0.10357 166 166 2S 0.13976 Gross orbital populations: 1 1 1 C 1S 1.99181 2 2S 0.68909 3 2PX 0.76823 4 2PY 0.54653 5 2PZ 0.75864 6 3S 0.59254 7 3PX 0.36147 8 3PY 0.13389 9 3PZ 0.34049 10 4XX 0.00836 11 4YY 0.00710 12 4ZZ 0.00594 13 4XY 0.00931 14 4XZ 0.00623 15 4YZ 0.01421 16 2 O 1S 1.99215 17 2S 0.89023 18 2PX 0.95590 19 2PY 0.87068 20 2PZ 1.10219 21 3S 1.02489 22 3PX 0.54814 23 3PY 0.43322 24 3PZ 0.68100 25 4XX -0.00017 26 4YY 0.00996 27 4ZZ -0.01531 28 4XY 0.00727 29 4XZ 0.00459 30 4YZ 0.00382 31 3 C 1S 1.99209 32 2S 0.72292 33 2PX 0.68525 34 2PY 0.76338 35 2PZ 0.56536 36 3S 0.39346 37 3PX 0.03697 38 3PY 0.06347 39 3PZ 0.35775 40 4XX 0.00972 41 4YY 0.00265 42 4ZZ -0.02613 43 4XY 0.02205 44 4XZ 0.01445 45 4YZ 0.00849 46 4 C 1S 1.99187 47 2S 0.70508 48 2PX 0.76437 49 2PY 0.74202 50 2PZ 0.59237 51 3S 0.53428 52 3PX 0.20961 53 3PY 0.19182 54 3PZ 0.44885 55 4XX 0.01211 56 4YY 0.00305 57 4ZZ -0.02434 58 4XY 0.01049 59 4XZ 0.00302 60 4YZ 0.00440 61 5 C 1S 1.99195 62 2S 0.71298 63 2PX 0.76745 64 2PY 0.76157 65 2PZ 0.53953 66 3S 0.54280 67 3PX 0.19788 68 3PY 0.24922 69 3PZ 0.41368 70 4XX 0.00118 71 4YY 0.01451 72 4ZZ -0.02483 73 4XY 0.01044 74 4XZ 0.00738 75 4YZ 0.00197 76 6 C 1S 1.99188 77 2S 0.70787 78 2PX 0.74901 79 2PY 0.75568 80 2PZ 0.60723 81 3S 0.47495 82 3PX 0.11745 83 3PY 0.06574 84 3PZ 0.43455 85 4XX 0.00309 86 4YY 0.00172 87 4ZZ -0.02298 88 4XY 0.01388 89 4XZ 0.00417 90 4YZ 0.00501 91 7 C 1S 1.99195 92 2S 0.71336 93 2PX 0.76866 94 2PY 0.76383 95 2PZ 0.53564 96 3S 0.55208 97 3PX 0.22700 98 3PY 0.21780 99 3PZ 0.39728 100 4XX 0.01076 101 4YY 0.00245 102 4ZZ -0.02471 103 4XY 0.01282 104 4XZ 0.00334 105 4YZ 0.00587 106 8 C 1S 1.99186 107 2S 0.70271 108 2PX 0.74738 109 2PY 0.75765 110 2PZ 0.59592 111 3S 0.51668 112 3PX 0.19043 113 3PY 0.22487 114 3PZ 0.46431 115 4XX 0.00168 116 4YY 0.01453 117 4ZZ -0.02443 118 4XY 0.01025 119 4XZ 0.00513 120 4YZ 0.00217 121 9 H 1S 0.52885 122 2S 0.30383 123 10 H 1S 0.52749 124 2S 0.30996 125 11 C 1S 1.99200 126 2S 0.73191 127 2PX 0.74481 128 2PY 0.75610 129 2PZ 0.45948 130 3S 0.46910 131 3PX 0.10310 132 3PY 0.21028 133 3PZ 0.30215 134 4XX 0.01566 135 4YY 0.01327 136 4ZZ -0.02751 137 4XY 0.02820 138 4XZ 0.01572 139 4YZ 0.00227 140 12 O 1S 1.99253 141 2S 0.90644 142 2PX 0.95339 143 2PY 1.10614 144 2PZ 0.80980 145 3S 1.02327 146 3PX 0.48688 147 3PY 0.64610 148 3PZ 0.54982 149 4XX -0.00099 150 4YY -0.01293 151 4ZZ -0.00822 152 4XY 0.00702 153 4XZ 0.00858 154 4YZ 0.00137 155 13 H 1S 0.53529 156 2S 0.34542 157 14 H 1S 0.52895 158 2S 0.30790 159 15 H 1S 0.52715 160 2S 0.31470 161 16 H 1S 0.52937 162 2S 0.28414 163 17 H 1S 0.52948 164 2S 0.29637 165 18 H 1S 0.52948 166 2S 0.29637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.916526 0.232211 -0.041716 0.004121 -0.000133 0.000002 2 O 0.232211 8.200027 0.289571 -0.056143 0.003238 0.000133 3 C -0.041716 0.289571 4.508456 0.528760 -0.017835 -0.031005 4 C 0.004121 -0.056143 0.528760 5.001040 0.513519 -0.024439 5 C -0.000133 0.003238 -0.017835 0.513519 5.007322 0.480019 6 C 0.000002 0.000133 -0.031005 -0.024439 0.480019 5.016353 7 C 0.000245 0.004017 -0.001470 -0.035859 -0.057661 0.481994 8 C -0.004992 -0.059587 0.456398 -0.062303 -0.039642 -0.029041 9 H 0.006398 -0.007505 -0.042299 0.004079 0.000614 0.003024 10 H -0.000003 -0.000047 0.002788 0.000410 0.006332 -0.045571 11 C 0.000000 0.000000 -0.000044 0.004584 -0.031290 0.292733 12 O 0.000000 -0.000000 -0.000009 -0.000084 0.003254 -0.080003 13 H 0.000000 -0.000000 -0.000042 0.000046 -0.000330 -0.114459 14 H 0.000003 -0.000055 0.003771 -0.039004 0.356944 -0.043958 15 H -0.000200 0.000276 -0.037871 0.350295 -0.036653 0.003506 16 H 0.385746 -0.031488 0.002998 -0.000121 0.000004 -0.000000 17 H 0.367824 -0.033043 -0.004288 0.000042 0.000003 -0.000003 18 H 0.367824 -0.033043 -0.004288 0.000042 0.000003 -0.000003 7 8 9 10 11 12 1 C 0.000245 -0.004992 0.006398 -0.000003 0.000000 0.000000 2 O 0.004017 -0.059587 -0.007505 -0.000047 0.000000 -0.000000 3 C -0.001470 0.456398 -0.042299 0.002788 -0.000044 -0.000009 4 C -0.035859 -0.062303 0.004079 0.000410 0.004584 -0.000084 5 C -0.057661 -0.039642 0.000614 0.006332 -0.031290 0.003254 6 C 0.481994 -0.029041 0.003024 -0.045571 0.292733 -0.080003 7 C 5.031831 0.458510 -0.035807 0.352412 -0.038562 0.003567 8 C 0.458510 5.133257 0.360379 -0.035482 0.007714 0.000855 9 H -0.035807 0.360379 0.545516 -0.004390 -0.000125 0.000002 10 H 0.352412 -0.035482 -0.004390 0.555689 -0.008645 0.013490 11 C -0.038562 0.007714 -0.000125 -0.008645 4.702164 0.540553 12 O 0.003567 0.000855 0.000002 0.013490 0.540553 8.046527 13 H 0.009036 0.000008 0.000002 0.000589 0.354019 -0.059003 14 H 0.006069 0.000178 0.000014 -0.000142 -0.006493 0.000067 15 H 0.000025 0.007002 -0.000131 0.000016 -0.000087 0.000000 16 H 0.000000 0.000229 -0.000082 -0.000000 -0.000000 0.000000 17 H -0.000117 0.003828 0.001497 0.000002 0.000000 0.000000 18 H -0.000117 0.003828 0.001497 0.000002 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000003 -0.000200 0.385746 0.367824 0.367824 2 O -0.000000 -0.000055 0.000276 -0.031488 -0.033043 -0.033043 3 C -0.000042 0.003771 -0.037871 0.002998 -0.004288 -0.004288 4 C 0.000046 -0.039004 0.350295 -0.000121 0.000042 0.000042 5 C -0.000330 0.356944 -0.036653 0.000004 0.000003 0.000003 6 C -0.114459 -0.043958 0.003506 -0.000000 -0.000003 -0.000003 7 C 0.009036 0.006069 0.000025 0.000000 -0.000117 -0.000117 8 C 0.000008 0.000178 0.007002 0.000229 0.003828 0.003828 9 H 0.000002 0.000014 -0.000131 -0.000082 0.001497 0.001497 10 H 0.000589 -0.000142 0.000016 -0.000000 0.000002 0.000002 11 C 0.354019 -0.006493 -0.000087 -0.000000 0.000000 0.000000 12 O -0.059003 0.000067 0.000000 0.000000 0.000000 0.000000 13 H 0.682016 0.008820 0.000005 0.000000 -0.000000 -0.000000 14 H 0.008820 0.556003 -0.005368 -0.000000 -0.000000 -0.000000 15 H 0.000005 -0.005368 0.561004 -0.000027 0.000026 0.000026 16 H 0.000000 -0.000000 -0.000027 0.514472 -0.029110 -0.029110 17 H -0.000000 -0.000000 0.000026 -0.029110 0.562131 -0.042941 18 H -0.000000 -0.000000 0.000026 -0.029110 -0.042941 0.562131 Mulliken charges: 1 1 C -0.233856 2 O -0.508562 3 C 0.388127 4 C -0.188985 5 C -0.187708 6 C 0.090720 7 C -0.178115 8 C -0.201140 9 H 0.167318 10 H 0.162550 11 C 0.183477 12 O -0.469216 13 H 0.119292 14 H 0.163152 15 H 0.158156 16 H 0.186490 17 H 0.174149 18 H 0.174149 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.300933 2 O -0.508562 3 C 0.388127 4 C -0.030829 5 C -0.024556 6 C 0.090720 7 C -0.015564 8 C -0.033822 11 C 0.302769 12 O -0.469216 Electronic spatial extent (au): = 1762.0824 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5848 Y= 2.2825 Z= -0.0000 Tot= 5.1215 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.1018 YY= -43.2725 ZZ= -59.1435 XY= -0.0182 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.9292 YY= 14.9001 ZZ= -0.9709 XY= -0.0182 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -78.0777 YYY= 14.4174 ZZZ= 0.0000 XYY= -20.4525 XXY= 34.1150 XXZ= 0.0000 XZZ= 0.7704 YZZ= 2.4158 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1577.4041 YYYY= -733.2768 ZZZZ= -63.4379 XXXY= 381.7217 XXXZ= -0.0000 YYYX= 264.7691 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -321.0920 XXZZ= -231.0993 YYZZ= -151.9602 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 104.5898 N-N= 4.802934871583D+02 E-N=-2.032029313078D+03 KE= 4.558347006981D+02 Symmetry A' KE= 4.390926454501D+02 Symmetry A" KE= 1.674205524802D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.192792 29.023920 2 O -19.143126 29.028114 3 O -10.273413 15.883838 4 O -10.267505 15.885207 5 O -10.241558 15.884115 6 O -10.207940 15.880066 7 O -10.206541 15.879825 8 O -10.200196 15.880208 9 O -10.197605 15.879944 10 O -10.197404 15.879912 11 O -1.077719 2.529495 12 O -1.036029 2.658446 13 O -0.865101 1.549676 14 O -0.774560 1.716648 15 O -0.762320 1.602304 16 O -0.711914 1.658160 17 O -0.642082 1.617283 18 O -0.616423 1.581256 19 O -0.573564 1.476432 20 O -0.540094 1.511185 21 O -0.505751 1.440737 22 O -0.479188 1.593953 23 O -0.474221 1.285986 24 O -0.456210 1.254613 25 O -0.441187 2.044024 26 O -0.434684 1.249467 27 O -0.414524 1.503429 28 O -0.405318 1.266739 29 O -0.394492 1.779813 30 O -0.377992 1.409525 31 O -0.368615 1.607665 32 O -0.335137 1.868149 33 O -0.326359 1.640098 34 O -0.266576 1.122688 35 O -0.256708 2.198439 36 O -0.233994 1.645991 37 V -0.057436 1.732010 38 V -0.012207 1.367453 39 V 0.048488 1.779175 40 V 0.095433 1.339652 41 V 0.106837 1.112203 42 V 0.126994 1.205456 43 V 0.134798 1.559714 44 V 0.157137 1.088410 45 V 0.160897 1.072413 46 V 0.166512 1.729193 47 V 0.171731 1.129008 48 V 0.181162 1.248988 49 V 0.193204 1.368322 50 V 0.240610 2.093370 51 V 0.259747 1.702691 52 V 0.270114 1.913380 53 V 0.319909 1.593618 54 V 0.343567 1.876690 55 V 0.362711 2.072382 56 V 0.371037 2.396101 57 V 0.487818 2.115800 58 V 0.497683 1.972200 59 V 0.499314 1.972943 60 V 0.512387 2.136321 61 V 0.529434 1.933804 62 V 0.545899 1.895225 63 V 0.557769 2.479153 64 V 0.559842 1.858755 65 V 0.564301 2.245152 66 V 0.581800 2.050429 67 V 0.586103 2.043505 68 V 0.590678 2.537129 69 V 0.615153 1.945045 70 V 0.636184 2.534904 71 V 0.646765 2.150518 72 V 0.654260 2.201210 73 V 0.695068 3.221339 74 V 0.698814 2.168332 75 V 0.738770 2.363300 76 V 0.773158 2.222483 77 V 0.805084 2.427892 78 V 0.815070 2.695200 79 V 0.821151 2.780302 80 V 0.839789 2.735995 81 V 0.847348 2.686247 82 V 0.861725 2.557833 83 V 0.863052 2.522226 84 V 0.874800 2.522054 85 V 0.904856 2.621894 86 V 0.931752 2.494753 87 V 0.946616 2.520627 88 V 0.965309 2.355209 89 V 0.982058 2.566211 90 V 0.985524 3.493049 91 V 1.015898 2.462664 92 V 1.021549 2.646935 93 V 1.036898 3.387194 94 V 1.095712 2.293911 95 V 1.109145 2.799934 96 V 1.146828 2.603813 97 V 1.164173 2.493680 98 V 1.228425 2.638728 99 V 1.232568 2.397878 100 V 1.259784 2.535146 101 V 1.311182 2.469864 102 V 1.338384 2.715478 103 V 1.365238 2.550169 104 V 1.368409 2.876804 105 V 1.396806 2.603947 106 V 1.432138 2.594956 107 V 1.441591 2.629397 108 V 1.479955 2.682547 109 V 1.488712 2.674269 110 V 1.511698 2.676933 111 V 1.539508 2.756951 112 V 1.598352 2.752636 113 V 1.679403 2.975055 114 V 1.752859 3.040573 115 V 1.753763 2.841964 116 V 1.763981 3.157600 117 V 1.795428 3.186493 118 V 1.815621 3.164376 119 V 1.847770 3.385797 120 V 1.883950 3.136173 121 V 1.921922 3.092356 122 V 1.928779 3.312773 123 V 1.964873 3.493980 124 V 1.979230 3.525808 125 V 2.022164 3.205478 126 V 2.038545 3.489843 127 V 2.047044 3.677121 128 V 2.069539 3.823318 129 V 2.096747 3.360744 130 V 2.111372 3.606630 131 V 2.130964 3.606678 132 V 2.143252 3.384021 133 V 2.221856 3.516164 134 V 2.240235 3.683544 135 V 2.299807 3.564122 136 V 2.310772 3.733915 137 V 2.326118 4.076959 138 V 2.334369 3.598519 139 V 2.338337 3.599767 140 V 2.364891 3.964780 141 V 2.512535 4.146829 142 V 2.535099 3.830056 143 V 2.540087 4.088539 144 V 2.587896 3.846404 145 V 2.634045 4.459327 146 V 2.674384 3.965656 147 V 2.682873 4.383766 148 V 2.719238 4.388202 149 V 2.759426 4.573547 150 V 2.809908 4.587311 151 V 2.909865 4.714186 152 V 2.955721 4.862220 153 V 2.972267 4.805035 154 V 3.045767 4.900389 155 V 3.195793 5.098284 156 V 3.418642 5.297510 157 V 3.897314 10.375518 158 V 4.032385 10.395843 159 V 4.082469 10.343165 160 V 4.106525 10.200279 161 V 4.166173 10.445351 162 V 4.248133 10.197786 163 V 4.305232 10.318625 164 V 4.349395 10.663240 165 V 4.489586 10.470773 166 V 4.751369 10.573711 Total kinetic energy from orbitals= 4.558347006981D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/556529/Gau-15426.EIn" output file "/scratch/webmo-13362/556529/Gau-15426.EOu" message file "/scratch/webmo-13362/556529/Gau-15426.EMs" fchk file "/scratch/webmo-13362/556529/Gau-15426.EFC" mat. el file "/scratch/webmo-13362/556529/Gau-15426.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/556529/Gau-15426.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 56 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 56 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 56 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 142 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 142 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 142 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 168 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 18 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 36 to matrix element file. Write BOND TYPES from file 0 offset 0 length 36 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 18 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 18 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 18 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 18 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 18 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 72 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 18 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 18 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 18 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 18 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 18 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 18 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 18 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 54 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 54 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 13861 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 13861 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 13861 length 13861 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 13861 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 27556 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 41583 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 166 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 27556 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 13861 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 13861 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 13861 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 13861 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C8H8O2 4-formylanisole in ethanol NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.24152 2 C 1 s Val( 2s) 1.11363 -0.22518 3 C 1 s Ryd( 3s) 0.00130 1.14683 4 C 1 s Ryd( 4s) 0.00003 4.21313 5 C 1 px Val( 2p) 1.25101 -0.10785 6 C 1 px Ryd( 3p) 0.00278 0.75462 7 C 1 py Val( 2p) 0.71528 -0.05154 8 C 1 py Ryd( 3p) 0.00278 0.55273 9 C 1 pz Val( 2p) 1.23474 -0.10226 10 C 1 pz Ryd( 3p) 0.00025 0.59263 11 C 1 dxy Ryd( 3d) 0.00091 1.95921 12 C 1 dxz Ryd( 3d) 0.00098 1.96047 13 C 1 dyz Ryd( 3d) 0.00153 1.97014 14 C 1 dx2y2 Ryd( 3d) 0.00198 2.22109 15 C 1 dz2 Ryd( 3d) 0.00130 2.09304 16 O 2 s Cor( 1s) 2.00000 -19.19274 17 O 2 s Val( 2s) 1.59228 -0.71168 18 O 2 s Ryd( 3s) 0.00079 2.28948 19 O 2 s Ryd( 4s) 0.00004 3.54895 20 O 2 px Val( 2p) 1.63651 -0.32103 21 O 2 px Ryd( 3p) 0.00204 1.20399 22 O 2 py Val( 2p) 1.45921 -0.29609 23 O 2 py Ryd( 3p) 0.00101 1.47131 24 O 2 pz Val( 2p) 1.81733 -0.31646 25 O 2 pz Ryd( 3p) 0.00213 1.05130 26 O 2 dxy Ryd( 3d) 0.00183 2.30699 27 O 2 dxz Ryd( 3d) 0.00182 1.89507 28 O 2 dyz Ryd( 3d) 0.00042 1.91504 29 O 2 dx2y2 Ryd( 3d) 0.00226 2.45166 30 O 2 dz2 Ryd( 3d) 0.00148 2.15073 31 C 3 s Cor( 1s) 2.00000 -10.26747 32 C 3 s Val( 2s) 0.84287 -0.08733 33 C 3 s Ryd( 3s) 0.00131 1.19020 34 C 3 s Ryd( 4s) 0.00014 3.96300 35 C 3 px Val( 2p) 0.83713 0.01087 36 C 3 px Ryd( 3p) 0.00877 0.95373 37 C 3 py Val( 2p) 1.00410 -0.02243 38 C 3 py Ryd( 3p) 0.00361 0.97054 39 C 3 pz Val( 2p) 0.94082 -0.12395 40 C 3 pz Ryd( 3p) 0.00057 0.63820 41 C 3 dxy Ryd( 3d) 0.00152 2.43567 42 C 3 dxz Ryd( 3d) 0.00166 1.97857 43 C 3 dyz Ryd( 3d) 0.00094 1.91548 44 C 3 dx2y2 Ryd( 3d) 0.00158 2.52403 45 C 3 dz2 Ryd( 3d) 0.00052 2.33358 46 C 4 s Cor( 1s) 2.00000 -10.19739 47 C 4 s Val( 2s) 0.96965 -0.10250 48 C 4 s Ryd( 3s) 0.00076 1.23721 49 C 4 s Ryd( 4s) 0.00006 4.04947 50 C 4 px Val( 2p) 1.18436 -0.04225 51 C 4 px Ryd( 3p) 0.00510 1.06740 52 C 4 py Val( 2p) 1.07401 -0.02119 53 C 4 py Ryd( 3p) 0.00451 0.79908 54 C 4 pz Val( 2p) 1.04295 -0.11456 55 C 4 pz Ryd( 3p) 0.00084 0.61673 56 C 4 dxy Ryd( 3d) 0.00075 2.37426 57 C 4 dxz Ryd( 3d) 0.00046 1.82379 58 C 4 dyz Ryd( 3d) 0.00039 1.90184 59 C 4 dx2y2 Ryd( 3d) 0.00102 2.36977 60 C 4 dz2 Ryd( 3d) 0.00075 2.26813 61 C 5 s Cor( 1s) 2.00000 -10.20790 62 C 5 s Val( 2s) 0.96174 -0.09614 63 C 5 s Ryd( 3s) 0.00045 1.39755 64 C 5 s Ryd( 4s) 0.00006 3.88869 65 C 5 px Val( 2p) 1.05330 -0.00243 66 C 5 px Ryd( 3p) 0.00339 0.72848 67 C 5 py Val( 2p) 1.20548 -0.05407 68 C 5 py Ryd( 3p) 0.00503 1.15781 69 C 5 pz Val( 2p) 0.94953 -0.11288 70 C 5 pz Ryd( 3p) 0.00040 0.61328 71 C 5 dxy Ryd( 3d) 0.00078 2.39319 72 C 5 dxz Ryd( 3d) 0.00066 1.93559 73 C 5 dyz Ryd( 3d) 0.00034 1.78897 74 C 5 dx2y2 Ryd( 3d) 0.00104 2.36788 75 C 5 dz2 Ryd( 3d) 0.00073 2.26213 76 C 6 s Cor( 1s) 2.00000 -10.19759 77 C 6 s Val( 2s) 0.91739 -0.07839 78 C 6 s Ryd( 3s) 0.00070 1.07559 79 C 6 s Ryd( 4s) 0.00009 4.21551 80 C 6 px Val( 2p) 1.09343 -0.02841 81 C 6 px Ryd( 3p) 0.00535 1.19993 82 C 6 py Val( 2p) 1.09811 -0.02033 83 C 6 py Ryd( 3p) 0.00418 1.10523 84 C 6 pz Val( 2p) 1.08634 -0.11077 85 C 6 pz Ryd( 3p) 0.00076 0.68847 86 C 6 dxy Ryd( 3d) 0.00086 2.46130 87 C 6 dxz Ryd( 3d) 0.00038 1.90420 88 C 6 dyz Ryd( 3d) 0.00044 1.92168 89 C 6 dx2y2 Ryd( 3d) 0.00072 2.49341 90 C 6 dz2 Ryd( 3d) 0.00051 2.29477 91 C 7 s Cor( 1s) 2.00000 -10.20649 92 C 7 s Val( 2s) 0.96131 -0.09233 93 C 7 s Ryd( 3s) 0.00063 1.28273 94 C 7 s Ryd( 4s) 0.00006 4.01228 95 C 7 px Val( 2p) 1.17457 -0.04042 96 C 7 px Ryd( 3p) 0.00582 1.08549 97 C 7 py Val( 2p) 1.08299 -0.00928 98 C 7 py Ryd( 3p) 0.00464 0.80012 99 C 7 pz Val( 2p) 0.93110 -0.10991 100 C 7 pz Ryd( 3p) 0.00037 0.61708 101 C 7 dxy Ryd( 3d) 0.00093 2.39897 102 C 7 dxz Ryd( 3d) 0.00045 1.82246 103 C 7 dyz Ryd( 3d) 0.00050 1.90798 104 C 7 dx2y2 Ryd( 3d) 0.00090 2.36986 105 C 7 dz2 Ryd( 3d) 0.00071 2.26496 106 C 8 s Cor( 1s) 2.00000 -10.20018 107 C 8 s Val( 2s) 0.96918 -0.10465 108 C 8 s Ryd( 3s) 0.00060 1.21237 109 C 8 s Ryd( 4s) 0.00007 4.07414 110 C 8 px Val( 2p) 1.06331 -0.01580 111 C 8 px Ryd( 3p) 0.00369 0.80703 112 C 8 py Val( 2p) 1.21346 -0.05697 113 C 8 py Ryd( 3p) 0.00384 1.14074 114 C 8 pz Val( 2p) 1.06327 -0.11938 115 C 8 pz Ryd( 3p) 0.00073 0.62485 116 C 8 dxy Ryd( 3d) 0.00083 2.41957 117 C 8 dxz Ryd( 3d) 0.00043 1.92783 118 C 8 dyz Ryd( 3d) 0.00042 1.78892 119 C 8 dx2y2 Ryd( 3d) 0.00099 2.35838 120 C 8 dz2 Ryd( 3d) 0.00077 2.26208 121 H 9 s Val( 1s) 0.74180 0.10943 122 H 9 s Ryd( 2s) 0.00077 0.64093 123 H 10 s Val( 1s) 0.74138 0.11486 124 H 10 s Ryd( 2s) 0.00215 0.59069 125 C 11 s Cor( 1s) 2.00000 -10.27338 126 C 11 s Val( 2s) 0.93093 -0.13702 127 C 11 s Ryd( 3s) 0.00665 1.15670 128 C 11 s Ryd( 4s) 0.00018 3.68611 129 C 11 px Val( 2p) 0.81723 0.04425 130 C 11 px Ryd( 3p) 0.01421 0.65321 131 C 11 py Val( 2p) 1.09067 -0.04676 132 C 11 py Ryd( 3p) 0.00380 0.90251 133 C 11 pz Val( 2p) 0.73699 -0.11966 134 C 11 pz Ryd( 3p) 0.00068 0.55805 135 C 11 dxy Ryd( 3d) 0.00242 2.36260 136 C 11 dxz Ryd( 3d) 0.00181 2.06657 137 C 11 dyz Ryd( 3d) 0.00034 1.79736 138 C 11 dx2y2 Ryd( 3d) 0.00271 2.45602 139 C 11 dz2 Ryd( 3d) 0.00053 2.21092 140 O 12 s Cor( 1s) 2.00000 -19.14305 141 O 12 s Val( 2s) 1.70882 -0.67890 142 O 12 s Ryd( 3s) 0.00088 1.82147 143 O 12 s Ryd( 4s) 0.00003 3.47957 144 O 12 px Val( 2p) 1.62987 -0.27725 145 O 12 px Ryd( 3p) 0.00063 1.22173 146 O 12 py Val( 2p) 1.84502 -0.26436 147 O 12 py Ryd( 3p) 0.00273 1.13905 148 O 12 pz Val( 2p) 1.38692 -0.24772 149 O 12 pz Ryd( 3p) 0.00057 0.98758 150 O 12 dxy Ryd( 3d) 0.00346 2.25058 151 O 12 dxz Ryd( 3d) 0.00294 1.97131 152 O 12 dyz Ryd( 3d) 0.00049 1.84216 153 O 12 dx2y2 Ryd( 3d) 0.00343 2.28678 154 O 12 dz2 Ryd( 3d) 0.00117 2.04969 155 H 13 s Val( 1s) 0.84120 0.04627 156 H 13 s Ryd( 2s) 0.00294 0.64350 157 H 14 s Val( 1s) 0.74663 0.10663 158 H 14 s Ryd( 2s) 0.00120 0.59023 159 H 15 s Val( 1s) 0.74067 0.11129 160 H 15 s Ryd( 2s) 0.00115 0.58334 161 H 16 s Val( 1s) 0.76031 0.09873 162 H 16 s Ryd( 2s) 0.00039 0.60637 163 H 17 s Val( 1s) 0.78145 0.07755 164 H 17 s Ryd( 2s) 0.00143 0.66059 165 H 18 s Val( 1s) 0.78145 0.07755 166 H 18 s Ryd( 2s) 0.00143 0.66059 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.32850 1.99999 4.31466 0.01384 6.32850 O 2 -0.51914 2.00000 6.50534 0.01381 8.51914 C 3 0.35447 2.00000 3.62492 0.02061 5.64553 C 4 -0.28562 2.00000 4.27097 0.01465 6.28562 C 5 -0.18292 2.00000 4.17005 0.01288 6.18292 C 6 -0.20926 2.00000 4.19527 0.01400 6.20926 C 7 -0.16497 2.00000 4.14997 0.01501 6.16497 C 8 -0.32159 2.00000 4.30922 0.01237 6.32159 H 9 0.25743 0.00000 0.74180 0.00077 0.74257 H 10 0.25647 0.00000 0.74138 0.00215 0.74353 C 11 0.39084 2.00000 3.57583 0.03333 5.60916 O 12 -0.58696 2.00000 6.57063 0.01633 8.58696 H 13 0.15586 0.00000 0.84120 0.00294 0.84414 H 14 0.25217 0.00000 0.74663 0.00120 0.74783 H 15 0.25818 0.00000 0.74067 0.00115 0.74182 H 16 0.23930 0.00000 0.76031 0.00039 0.76070 H 17 0.21712 0.00000 0.78145 0.00143 0.78288 H 18 0.21712 0.00000 0.78145 0.00143 0.78288 ==================================================================== * Total * 0.00000 19.99996 51.82175 0.17828 72.00000 Natural Population --------------------------------------------------------- Core 19.99996 ( 99.9998% of 20) Valence 51.82175 ( 99.6572% of 52) Natural Minimal Basis 71.82172 ( 99.7524% of 72) Natural Rydberg Basis 0.17828 ( 0.2476% of 72) --------------------------------------------------------- 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( 4.91)3p( 0.01)3d( 0.01) C 3 [core]2s( 0.84)2p( 2.78)3p( 0.01)3d( 0.01) C 4 [core]2s( 0.97)2p( 3.30)3p( 0.01) C 5 [core]2s( 0.96)2p( 3.21)3p( 0.01) C 6 [core]2s( 0.92)2p( 3.28)3p( 0.01) C 7 [core]2s( 0.96)2p( 3.19)3p( 0.01) C 8 [core]2s( 0.97)2p( 3.34)3p( 0.01) H 9 1s( 0.74) H 10 1s( 0.74) C 11 [core]2s( 0.93)2p( 2.64)3s( 0.01)3p( 0.02)3d( 0.01) O 12 [core]2s( 1.71)2p( 4.86)3d( 0.01) H 13 1s( 0.84) H 14 1s( 0.75) H 15 1s( 0.74) H 16 1s( 0.76) H 17 1s( 0.78) H 18 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 67.03832 4.96168 10 19 0 7 5 6 2 2 1.89 68.71281 3.28719 10 20 0 6 3 4 3 2 1.85 68.71281 3.28719 10 20 0 6 3 4 4 2 1.81 68.56029 3.43971 10 19 0 7 3 4 5 2 1.70 69.22082 2.77918 10 20 0 6 2 4 6 2 1.69 69.85334 2.14666 10 21 0 5 1 4 7 2 1.62 69.85334 2.14666 10 21 0 5 1 4 8 2 1.61 69.85334 2.14666 10 21 0 5 1 4 9 2 1.60 70.29986 1.70014 10 22 0 4 0 4 10 2 1.59 70.29986 1.70014 10 22 0 4 0 4 11 2 1.60 70.29986 1.70014 10 22 0 4 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 19.99996 (100.000% of 20) Valence Lewis 50.29990 ( 96.731% of 52) ================== ============================= Total Lewis 70.29986 ( 97.639% of 72) ----------------------------------------------------- Valence non-Lewis 1.58953 ( 2.208% of 72) Rydberg non-Lewis 0.11061 ( 0.154% of 72) ================== ============================= Total non-Lewis 1.70014 ( 2.361% of 72) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) C 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) O 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.96477) LP ( 1) O 2 s( 38.10%)p 1.62( 61.82%)d 0.00( 0.08%) 0.0000 0.6173 0.0049 0.0010 -0.6831 0.0041 -0.3893 0.0029 0.0000 0.0000 -0.0211 0.0000 0.0000 -0.0139 0.0108 12. (1.81929) LP ( 2) O 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0006 0.0000 0.0307 0.0117 0.0000 0.0000 13. (1.98402) LP ( 1) O 12 s( 58.81%)p 0.70( 41.14%)d 0.00( 0.04%) 0.0000 0.7668 0.0102 0.0002 0.5986 0.0015 0.2305 -0.0001 0.0000 0.0000 -0.0113 0.0000 0.0000 -0.0128 0.0122 14. (1.89138) LP ( 2) O 12 s( 0.01%)p99.99( 99.83%)d13.82( 0.16%) 0.0000 0.0084 0.0065 0.0000 -0.3685 -0.0049 0.9286 0.0107 0.0000 0.0000 -0.0298 0.0000 0.0000 0.0259 -0.0001 15. (1.99249) BD ( 1) C 1- O 2 ( 31.06%) 0.5573* C 1 s( 19.54%)p 4.10( 80.21%)d 0.01( 0.25%) 0.0000 0.4409 -0.0319 0.0009 0.0558 -0.0276 -0.8923 -0.0455 0.0000 0.0000 -0.0065 0.0000 0.0000 -0.0421 -0.0254 ( 68.94%) 0.8303* O 2 s( 28.15%)p 2.55( 71.72%)d 0.00( 0.13%) 0.0000 0.5306 -0.0064 -0.0004 -0.0036 -0.0204 0.8466 0.0024 0.0000 0.0000 0.0170 0.0000 0.0000 -0.0234 -0.0210 16. (1.99108) BD ( 1) C 1- H 16 ( 62.02%) 0.7875* C 1 s( 26.43%)p 2.78( 73.47%)d 0.00( 0.10%) 0.0000 0.5141 -0.0062 0.0006 -0.8331 0.0138 0.2012 -0.0048 0.0000 0.0000 -0.0100 0.0000 0.0000 0.0257 -0.0142 ( 37.98%) 0.6163* H 16 s(100.00%) 1.0000 0.0006 17. (1.99553) BD ( 1) C 1- H 17 ( 61.35%) 0.7833* C 1 s( 27.05%)p 2.69( 72.85%)d 0.00( 0.10%) 0.0000 0.5200 0.0103 -0.0004 0.3878 -0.0152 0.2799 0.0135 0.7067 -0.0005 0.0082 0.0200 0.0148 0.0039 0.0164 ( 38.65%) 0.6217* H 17 s(100.00%) 1.0000 0.0037 18. (1.99553) BD ( 1) C 1- H 18 ( 61.35%) 0.7833* C 1 s( 27.05%)p 2.69( 72.85%)d 0.00( 0.10%) 0.0000 0.5200 0.0103 -0.0004 0.3878 -0.0152 0.2799 0.0135 -0.7067 0.0005 0.0082 -0.0200 -0.0148 0.0039 0.0164 ( 38.65%) 0.6217* H 18 s(100.00%) 1.0000 0.0037 19. (1.99255) BD ( 1) O 2- C 3 ( 67.46%) 0.8213* O 2 s( 33.69%)p 1.96( 66.16%)d 0.00( 0.15%) 0.0000 0.5805 -0.0031 -0.0015 0.7293 0.0018 -0.3601 -0.0062 0.0000 0.0000 -0.0158 0.0000 0.0000 0.0275 -0.0214 ( 32.54%) 0.5704* C 3 s( 25.64%)p 2.89( 74.17%)d 0.01( 0.19%) 0.0000 0.5057 -0.0251 0.0040 -0.7411 -0.0441 0.4366 -0.0010 0.0000 0.0000 -0.0323 0.0000 0.0000 0.0196 -0.0212 20. (1.97624) BD ( 1) C 3- C 4 ( 50.63%) 0.7115* C 3 s( 36.32%)p 1.75( 63.62%)d 0.00( 0.05%) 0.0000 0.6027 0.0026 -0.0011 -0.0557 -0.0316 -0.7949 0.0142 0.0000 0.0000 0.0052 0.0000 0.0000 -0.0193 -0.0110 ( 49.37%) 0.7027* C 4 s( 33.86%)p 1.95( 66.07%)d 0.00( 0.07%) 0.0000 0.5818 -0.0070 -0.0018 0.0111 -0.0271 0.8121 0.0160 0.0000 0.0000 0.0027 0.0000 0.0000 -0.0210 -0.0169 21. (1.98197) BD ( 1) C 3- C 8 ( 50.28%) 0.7091* C 3 s( 37.84%)p 1.64( 62.11%)d 0.00( 0.05%) 0.0000 0.6150 0.0103 -0.0007 0.6668 -0.0050 0.4200 0.0057 0.0000 0.0000 0.0177 0.0000 0.0000 0.0084 -0.0110 ( 49.72%) 0.7051* C 8 s( 33.71%)p 1.96( 66.22%)d 0.00( 0.08%) 0.0000 0.5806 -0.0045 -0.0023 -0.7337 -0.0198 -0.3509 0.0167 0.0000 0.0000 0.0181 0.0000 0.0000 0.0120 -0.0169 22. (1.60865) BD ( 2) C 3- C 8 ( 44.93%) 0.6703* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0215 0.0017 0.0000 0.0000 ( 55.07%) 0.7421* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0085 0.0000 -0.0086 -0.0193 0.0000 0.0000 23. (1.97840) BD ( 1) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 36.31%)p 1.75( 63.63%)d 0.00( 0.06%) 0.0000 0.6024 -0.0124 0.0000 0.6642 -0.0037 -0.4402 -0.0375 0.0000 0.0000 -0.0157 0.0000 0.0000 0.0114 -0.0157 ( 50.00%) 0.7071* C 5 s( 35.90%)p 1.78( 64.03%)d 0.00( 0.06%) 0.0000 0.5991 -0.0108 0.0007 -0.6864 -0.0299 0.4098 -0.0203 0.0000 0.0000 -0.0188 0.0000 0.0000 0.0062 -0.0157 24. (1.70412) BD ( 2) C 4- C 5 ( 53.31%) 0.7302* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0118 0.0000 0.0218 0.0020 0.0000 0.0000 ( 46.69%) 0.6833* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0081 0.0000 -0.0128 0.0192 0.0000 0.0000 25. (1.98023) BD ( 1) C 4- H 15 ( 62.97%) 0.7936* C 4 s( 29.77%)p 2.36( 70.16%)d 0.00( 0.07%) 0.0000 0.5454 0.0150 0.0017 -0.7463 0.0147 -0.3799 0.0011 0.0000 0.0000 0.0160 0.0000 0.0000 0.0135 -0.0152 ( 37.03%) 0.6085* H 15 s(100.00%) 1.0000 0.0021 26. (1.97700) BD ( 1) C 5- C 6 ( 49.15%) 0.7010* C 5 s( 35.01%)p 1.85( 64.93%)d 0.00( 0.07%) 0.0000 0.5917 -0.0048 -0.0025 0.7253 0.0168 0.3502 -0.0151 0.0000 0.0000 0.0171 0.0000 0.0000 0.0102 -0.0160 ( 50.85%) 0.7131* C 6 s( 34.22%)p 1.92( 65.73%)d 0.00( 0.05%) 0.0000 0.5850 -0.0052 -0.0009 -0.7119 0.0029 -0.3875 -0.0168 0.0000 0.0000 0.0144 0.0000 0.0000 0.0093 -0.0142 27. (1.98117) BD ( 1) C 5- H 14 ( 62.74%) 0.7921* C 5 s( 29.01%)p 2.44( 70.92%)d 0.00( 0.07%) 0.0000 0.5385 0.0126 0.0014 -0.0325 -0.0069 -0.8413 0.0144 0.0000 0.0000 0.0016 0.0000 0.0000 -0.0222 -0.0155 ( 37.26%) 0.6104* H 14 s(100.00%) 1.0000 0.0027 28. (1.97582) BD ( 1) C 6- C 7 ( 50.94%) 0.7137* C 6 s( 34.39%)p 1.91( 65.56%)d 0.00( 0.05%) 0.0000 0.5865 -0.0035 -0.0010 0.0419 0.0157 0.8084 0.0057 0.0000 0.0000 0.0007 0.0000 0.0000 -0.0171 -0.0138 ( 49.06%) 0.7004* C 7 s( 34.89%)p 1.86( 65.04%)d 0.00( 0.06%) 0.0000 0.5907 -0.0050 -0.0028 -0.0075 0.0214 -0.8061 -0.0081 0.0000 0.0000 0.0033 0.0000 0.0000 -0.0197 -0.0157 29. (1.62069) BD ( 2) C 6- C 7 ( 56.34%) 0.7506* C 6 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0083 0.0000 -0.0012 0.0099 0.0000 0.0000 ( 43.66%) 0.6608* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0002 0.0000 -0.0111 -0.0186 0.0000 0.0000 30. (1.98449) BD ( 1) C 6- C 11 ( 52.98%) 0.7279* C 6 s( 31.32%)p 2.19( 68.63%)d 0.00( 0.05%) 0.0000 0.5596 0.0030 0.0019 0.7005 -0.0050 -0.4422 0.0002 0.0000 0.0000 -0.0167 0.0000 0.0000 0.0075 -0.0125 ( 47.02%) 0.6857* C 11 s( 37.28%)p 1.68( 62.66%)d 0.00( 0.07%) 0.0000 0.6105 0.0042 -0.0037 -0.6417 -0.0044 0.4634 -0.0041 0.0000 0.0000 -0.0219 0.0000 0.0000 0.0081 -0.0109 31. (1.97700) BD ( 1) C 7- C 8 ( 49.67%) 0.7048* C 7 s( 35.79%)p 1.79( 64.15%)d 0.00( 0.06%) 0.0000 0.5981 -0.0129 0.0006 -0.6654 0.0051 0.4442 0.0367 0.0000 0.0000 -0.0168 0.0000 0.0000 0.0107 -0.0155 ( 50.33%) 0.7094* C 8 s( 36.32%)p 1.75( 63.62%)d 0.00( 0.06%) 0.0000 0.6025 -0.0124 -0.0001 0.6772 0.0303 -0.4200 0.0163 0.0000 0.0000 -0.0186 0.0000 0.0000 0.0047 -0.0161 32. (1.98120) BD ( 1) C 7- H 10 ( 63.05%) 0.7940* C 7 s( 29.26%)p 2.42( 70.67%)d 0.00( 0.07%) 0.0000 0.5407 0.0140 0.0018 0.7451 -0.0155 0.3889 -0.0041 0.0000 0.0000 0.0178 0.0000 0.0000 0.0129 -0.0152 ( 36.95%) 0.6079* H 10 s(100.00%) 1.0000 0.0040 33. (1.97924) BD ( 1) C 8- H 9 ( 62.92%) 0.7932* C 8 s( 29.90%)p 2.34( 70.03%)d 0.00( 0.07%) 0.0000 0.5466 0.0129 0.0022 0.0320 0.0117 0.8361 -0.0119 0.0000 0.0000 0.0013 0.0000 0.0000 -0.0212 -0.0156 ( 37.08%) 0.6090* H 9 s(100.00%) 1.0000 0.0014 34. (1.99689) BD ( 1) C 11- O 12 ( 34.08%) 0.5838* C 11 s( 31.38%)p 2.18( 68.45%)d 0.01( 0.17%) 0.0000 0.5565 -0.0642 0.0059 0.7588 0.0795 0.3197 0.0142 0.0000 0.0000 0.0279 0.0000 0.0000 0.0258 -0.0162 ( 65.92%) 0.8119* O 12 s( 41.17%)p 1.42( 58.51%)d 0.01( 0.32%) 0.0000 0.6414 -0.0186 -0.0004 -0.7089 0.0109 -0.2870 0.0078 0.0000 0.0000 0.0338 0.0000 0.0000 0.0369 -0.0256 35. (1.98178) BD ( 2) C 11- O 12 ( 32.23%) 0.5677* C 11 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0289 0.0000 0.0431 0.0206 0.0000 0.0000 ( 67.77%) 0.8232* O 12 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0114 0.0000 -0.0465 -0.0185 0.0000 0.0000 36. (1.98837) BD ( 1) C 11- H 13 ( 59.42%) 0.7708* C 11 s( 31.45%)p 2.18( 68.46%)d 0.00( 0.10%) 0.0000 0.5599 0.0317 0.0005 -0.0631 0.0236 -0.8244 0.0195 0.0000 0.0000 0.0096 0.0000 0.0000 -0.0265 -0.0139 ( 40.58%) 0.6370* H 13 s(100.00%) 0.9999 0.0111 ---------------- non-Lewis ---------------------------------------------------- 37. (0.00807) BD*( 1) C 1- O 2 ( 68.94%) 0.8303* C 1 s( 19.54%)p 4.10( 80.21%)d 0.01( 0.25%) 0.0000 0.4409 -0.0319 0.0009 0.0558 -0.0276 -0.8923 -0.0455 0.0000 0.0000 -0.0065 0.0000 0.0000 -0.0421 -0.0254 ( 31.06%) -0.5573* O 2 s( 28.15%)p 2.55( 71.72%)d 0.00( 0.13%) 0.0000 0.5306 -0.0064 -0.0004 -0.0036 -0.0204 0.8466 0.0024 0.0000 0.0000 0.0170 0.0000 0.0000 -0.0234 -0.0210 38. (0.00664) BD*( 1) C 1- H 16 ( 37.98%) 0.6163* C 1 s( 26.43%)p 2.78( 73.47%)d 0.00( 0.10%) 0.0000 -0.5141 0.0062 -0.0006 0.8331 -0.0138 -0.2012 0.0048 0.0000 0.0000 0.0100 0.0000 0.0000 -0.0257 0.0142 ( 62.02%) -0.7875* H 16 s(100.00%) -1.0000 -0.0006 39. (0.01655) BD*( 1) C 1- H 17 ( 38.65%) 0.6217* C 1 s( 27.05%)p 2.69( 72.85%)d 0.00( 0.10%) 0.0000 -0.5200 -0.0103 0.0004 -0.3878 0.0152 -0.2799 -0.0135 -0.7067 0.0005 -0.0082 -0.0200 -0.0148 -0.0039 -0.0164 ( 61.35%) -0.7833* H 17 s(100.00%) -1.0000 -0.0037 40. (0.01655) BD*( 1) C 1- H 18 ( 38.65%) 0.6217* C 1 s( 27.05%)p 2.69( 72.85%)d 0.00( 0.10%) 0.0000 -0.5200 -0.0103 0.0004 -0.3878 0.0152 -0.2799 -0.0135 0.7067 -0.0005 -0.0082 0.0200 0.0148 -0.0039 -0.0164 ( 61.35%) -0.7833* H 18 s(100.00%) -1.0000 -0.0037 41. (0.02744) BD*( 1) O 2- C 3 ( 32.54%) 0.5704* O 2 s( 33.69%)p 1.96( 66.16%)d 0.00( 0.15%) 0.0000 -0.5805 0.0031 0.0015 -0.7293 -0.0018 0.3601 0.0062 0.0000 0.0000 0.0158 0.0000 0.0000 -0.0275 0.0214 ( 67.46%) -0.8213* C 3 s( 25.64%)p 2.89( 74.17%)d 0.01( 0.19%) 0.0000 -0.5057 0.0251 -0.0040 0.7411 0.0441 -0.4366 0.0010 0.0000 0.0000 0.0323 0.0000 0.0000 -0.0196 0.0212 42. (0.02210) BD*( 1) C 3- C 4 ( 49.37%) 0.7027* C 3 s( 36.32%)p 1.75( 63.62%)d 0.00( 0.05%) 0.0000 0.6027 0.0026 -0.0011 -0.0557 -0.0316 -0.7949 0.0142 0.0000 0.0000 0.0052 0.0000 0.0000 -0.0193 -0.0110 ( 50.63%) -0.7115* C 4 s( 33.86%)p 1.95( 66.07%)d 0.00( 0.07%) 0.0000 0.5818 -0.0070 -0.0018 0.0111 -0.0271 0.8121 0.0160 0.0000 0.0000 0.0027 0.0000 0.0000 -0.0210 -0.0169 43. (0.02843) BD*( 1) C 3- C 8 ( 49.72%) 0.7051* C 3 s( 37.84%)p 1.64( 62.11%)d 0.00( 0.05%) 0.0000 0.6150 0.0103 -0.0007 0.6668 -0.0050 0.4200 0.0057 0.0000 0.0000 0.0177 0.0000 0.0000 0.0084 -0.0110 ( 50.28%) -0.7091* C 8 s( 33.71%)p 1.96( 66.22%)d 0.00( 0.08%) 0.0000 0.5806 -0.0045 -0.0023 -0.7337 -0.0198 -0.3509 0.0167 0.0000 0.0000 0.0181 0.0000 0.0000 0.0120 -0.0169 44. (0.39585) BD*( 2) C 3- C 8 ( 55.07%) 0.7421* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0215 0.0017 0.0000 0.0000 ( 44.93%) -0.6703* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0085 0.0000 -0.0086 -0.0193 0.0000 0.0000 45. (0.01068) BD*( 1) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 36.31%)p 1.75( 63.63%)d 0.00( 0.06%) 0.0000 0.6024 -0.0124 0.0000 0.6642 -0.0037 -0.4402 -0.0375 0.0000 0.0000 -0.0157 0.0000 0.0000 0.0114 -0.0157 ( 50.00%) -0.7071* C 5 s( 35.90%)p 1.78( 64.03%)d 0.00( 0.06%) 0.0000 0.5991 -0.0108 0.0007 -0.6864 -0.0299 0.4098 -0.0203 0.0000 0.0000 -0.0188 0.0000 0.0000 0.0062 -0.0157 46. (0.28919) BD*( 2) C 4- C 5 ( 46.69%) 0.6833* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0118 0.0000 -0.0218 -0.0020 0.0000 0.0000 ( 53.31%) -0.7302* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0081 0.0000 0.0128 -0.0192 0.0000 0.0000 47. (0.01187) BD*( 1) C 4- H 15 ( 37.03%) 0.6085* C 4 s( 29.77%)p 2.36( 70.16%)d 0.00( 0.07%) 0.0000 -0.5454 -0.0150 -0.0017 0.7463 -0.0147 0.3799 -0.0011 0.0000 0.0000 -0.0160 0.0000 0.0000 -0.0135 0.0152 ( 62.97%) -0.7936* H 15 s(100.00%) -1.0000 -0.0021 48. (0.02082) BD*( 1) C 5- C 6 ( 50.85%) 0.7131* C 5 s( 35.01%)p 1.85( 64.93%)d 0.00( 0.07%) 0.0000 0.5917 -0.0048 -0.0025 0.7253 0.0168 0.3502 -0.0151 0.0000 0.0000 0.0171 0.0000 0.0000 0.0102 -0.0160 ( 49.15%) -0.7010* C 6 s( 34.22%)p 1.92( 65.73%)d 0.00( 0.05%) 0.0000 0.5850 -0.0052 -0.0009 -0.7119 0.0029 -0.3875 -0.0168 0.0000 0.0000 0.0144 0.0000 0.0000 0.0093 -0.0142 49. (0.01348) BD*( 1) C 5- H 14 ( 37.26%) 0.6104* C 5 s( 29.01%)p 2.44( 70.92%)d 0.00( 0.07%) 0.0000 -0.5385 -0.0126 -0.0014 0.0325 0.0069 0.8413 -0.0144 0.0000 0.0000 -0.0016 0.0000 0.0000 0.0222 0.0155 ( 62.74%) -0.7921* H 14 s(100.00%) -1.0000 -0.0027 50. (0.02276) BD*( 1) C 6- C 7 ( 49.06%) 0.7004* C 6 s( 34.39%)p 1.91( 65.56%)d 0.00( 0.05%) 0.0000 -0.5865 0.0035 0.0010 -0.0419 -0.0157 -0.8084 -0.0057 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0171 0.0138 ( 50.94%) -0.7137* C 7 s( 34.89%)p 1.86( 65.04%)d 0.00( 0.06%) 0.0000 -0.5907 0.0050 0.0028 0.0075 -0.0214 0.8061 0.0081 0.0000 0.0000 -0.0033 0.0000 0.0000 0.0197 0.0157 51. (0.39692) BD*( 2) C 6- C 7 ( 43.66%) 0.6608* C 6 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9999 0.0083 0.0000 0.0012 -0.0099 0.0000 0.0000 ( 56.34%) -0.7506* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 -0.0002 0.0000 0.0111 0.0186 0.0000 0.0000 52. (0.05584) BD*( 1) C 6- C 11 ( 47.02%) 0.6857* C 6 s( 31.32%)p 2.19( 68.63%)d 0.00( 0.05%) 0.0000 -0.5596 -0.0030 -0.0019 -0.7005 0.0050 0.4422 -0.0002 0.0000 0.0000 0.0167 0.0000 0.0000 -0.0075 0.0125 ( 52.98%) -0.7279* C 11 s( 37.28%)p 1.68( 62.66%)d 0.00( 0.07%) 0.0000 -0.6105 -0.0042 0.0037 0.6417 0.0044 -0.4634 0.0041 0.0000 0.0000 0.0219 0.0000 0.0000 -0.0081 0.0109 53. (0.01151) BD*( 1) C 7- C 8 ( 50.33%) 0.7094* C 7 s( 35.79%)p 1.79( 64.15%)d 0.00( 0.06%) 0.0000 -0.5981 0.0129 -0.0006 0.6654 -0.0051 -0.4442 -0.0367 0.0000 0.0000 0.0168 0.0000 0.0000 -0.0107 0.0155 ( 49.67%) -0.7048* C 8 s( 36.32%)p 1.75( 63.62%)d 0.00( 0.06%) 0.0000 -0.6025 0.0124 0.0001 -0.6772 -0.0303 0.4200 -0.0163 0.0000 0.0000 0.0186 0.0000 0.0000 -0.0047 0.0161 54. (0.01473) BD*( 1) C 7- H 10 ( 36.95%) 0.6079* C 7 s( 29.26%)p 2.42( 70.67%)d 0.00( 0.07%) 0.0000 -0.5407 -0.0140 -0.0018 -0.7451 0.0155 -0.3889 0.0041 0.0000 0.0000 -0.0178 0.0000 0.0000 -0.0129 0.0152 ( 63.05%) -0.7940* H 10 s(100.00%) -1.0000 -0.0040 55. (0.01247) BD*( 1) C 8- H 9 ( 37.08%) 0.6090* C 8 s( 29.90%)p 2.34( 70.03%)d 0.00( 0.07%) 0.0000 -0.5466 -0.0129 -0.0022 -0.0320 -0.0117 -0.8361 0.0119 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0212 0.0156 ( 62.92%) -0.7932* H 9 s(100.00%) -1.0000 -0.0014 56. (0.00326) BD*( 1) C 11- O 12 ( 65.92%) 0.8119* C 11 s( 31.38%)p 2.18( 68.45%)d 0.01( 0.17%) 0.0000 0.5565 -0.0642 0.0059 0.7588 0.0795 0.3197 0.0142 0.0000 0.0000 0.0279 0.0000 0.0000 0.0258 -0.0162 ( 34.08%) -0.5838* O 12 s( 41.17%)p 1.42( 58.51%)d 0.01( 0.32%) 0.0000 0.6414 -0.0186 -0.0004 -0.7089 0.0109 -0.2870 0.0078 0.0000 0.0000 0.0338 0.0000 0.0000 0.0369 -0.0256 57. (0.14676) BD*( 2) C 11- O 12 ( 67.77%) 0.8232* C 11 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0289 0.0000 0.0431 0.0206 0.0000 0.0000 ( 32.23%) -0.5677* O 12 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0114 0.0000 -0.0465 -0.0185 0.0000 0.0000 58. (0.05761) BD*( 1) C 11- H 13 ( 40.58%) 0.6370* C 11 s( 31.45%)p 2.18( 68.46%)d 0.00( 0.10%) 0.0000 -0.5599 -0.0317 -0.0005 0.0631 -0.0236 0.8244 -0.0195 0.0000 0.0000 -0.0096 0.0000 0.0000 0.0265 0.0139 ( 59.42%) -0.7708* H 13 s(100.00%) -0.9999 -0.0111 59. (0.00207) RY ( 1) C 1 s( 21.16%)p 2.61( 55.30%)d 1.11( 23.54%) 0.0000 0.0011 0.4588 0.0334 -0.0323 -0.3505 -0.0427 0.6536 0.0000 0.0000 0.4696 0.0000 0.0000 -0.0792 0.0927 60. (0.00154) RY ( 2) C 1 s( 1.26%)p77.11( 97.20%)d 1.22( 1.54%) 0.0000 0.0226 0.0330 0.1049 0.0189 0.8747 -0.0444 0.4522 0.0000 0.0000 0.0044 0.0000 0.0000 0.1233 -0.0130 61. (0.00115) RY ( 3) C 1 s( 0.00%)p 1.00( 1.44%)d68.43( 98.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0237 -0.1177 0.0000 0.1015 0.9876 0.0000 0.0000 62. (0.00028) RY ( 4) C 1 s( 8.51%)p 1.77( 15.10%)d 8.98( 76.39%) 0.0000 0.0009 0.2820 -0.0745 0.0073 -0.2109 -0.0255 0.3252 0.0000 0.0000 -0.8168 0.0000 0.0000 0.3025 -0.0723 63. (0.00024) RY ( 5) C 1 s( 0.00%)p 1.00( 96.49%)d 0.04( 3.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0059 0.9823 0.0000 0.1580 0.1006 0.0000 0.0000 64. (0.00003) RY ( 6) C 1 s( 11.12%)p 0.16( 1.74%)d 7.83( 87.14%) 65. (0.00000) RY ( 7) C 1 s( 49.47%)p 0.04( 2.00%)d 0.98( 48.53%) 66. (0.00000) RY ( 8) C 1 s( 59.20%)p 0.39( 23.18%)d 0.30( 17.61%) 67. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 2.19%)d44.60( 97.81%) 68. (0.00000) RY (10) C 1 s( 49.20%)p 0.12( 5.97%)d 0.91( 44.83%) 69. (0.00271) RY ( 1) O 2 s( 19.43%)p 3.73( 72.40%)d 0.42( 8.17%) 0.0000 0.0116 0.4400 -0.0243 0.0042 0.7173 0.0121 0.4576 0.0000 0.0000 0.2510 0.0000 0.0000 0.1107 0.0801 70. (0.00219) RY ( 2) O 2 s( 0.00%)p 1.00( 97.54%)d 0.03( 2.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0045 0.9876 0.0000 0.1391 0.0724 0.0000 0.0000 71. (0.00057) RY ( 3) O 2 s( 14.67%)p 4.55( 66.79%)d 1.26( 18.55%) 0.0000 0.0044 0.3828 0.0109 0.0070 0.2210 -0.0062 -0.7867 0.0000 0.0000 0.2713 0.0000 0.0000 -0.3335 0.0262 72. (0.00021) RY ( 4) O 2 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0056 0.0090 0.0000 -0.5112 0.8594 0.0000 0.0000 73. (0.00013) RY ( 5) O 2 s( 61.07%)p 0.59( 36.04%)d 0.05( 2.89%) 0.0000 -0.0058 0.7764 0.0883 0.0028 -0.5624 -0.0081 0.2100 0.0000 0.0000 -0.0624 0.0000 0.0000 -0.0366 -0.1538 74. (0.00006) RY ( 6) O 2 s( 33.33%)p 0.33( 10.96%)d 1.67( 55.71%) 75. (0.00002) RY ( 7) O 2 s( 54.33%)p 0.07( 3.98%)d 0.77( 41.70%) 76. (0.00001) RY ( 8) O 2 s( 7.62%)p 1.16( 8.82%)d10.97( 83.57%) 77. (0.00001) RY ( 9) O 2 s( 0.00%)p 1.00( 2.56%)d38.13( 97.44%) 78. (0.00000) RY (10) O 2 s( 9.60%)p 0.14( 1.32%)d 9.27( 89.07%) 79. (0.00660) RY ( 1) C 3 s( 1.47%)p65.18( 95.72%)d 1.91( 2.81%) 0.0000 0.0418 0.0889 0.0710 -0.0294 0.9745 -0.0073 0.0814 0.0000 0.0000 -0.0558 0.0000 0.0000 0.1572 -0.0160 80. (0.00394) RY ( 2) C 3 s( 0.04%)p99.99( 85.15%)d99.99( 14.82%) 0.0000 -0.0088 0.0154 0.0072 -0.0089 -0.0137 0.0200 0.9224 0.0000 0.0000 0.0586 0.0000 0.0000 -0.3785 0.0383 81. (0.00208) RY ( 3) C 3 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0201 -0.0661 0.0000 0.9253 -0.3728 0.0000 0.0000 82. (0.00159) RY ( 4) C 3 s( 50.13%)p 0.02( 1.05%)d 0.97( 48.82%) 0.0000 0.0021 0.7062 0.0506 -0.0368 -0.0794 0.0068 0.0531 0.0000 0.0000 0.6369 0.0000 0.0000 0.2712 0.0948 83. (0.00078) RY ( 5) C 3 s( 0.00%)p 1.00( 0.82%)d99.99( 99.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0084 0.0903 0.0000 0.3776 0.9215 0.0000 0.0000 84. (0.00037) RY ( 6) C 3 s( 0.00%)p 1.00( 98.75%)d 0.01( 1.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0128 0.9936 0.0000 0.0275 -0.1086 0.0000 0.0000 85. (0.00023) RY ( 7) C 3 s( 26.69%)p 0.41( 10.82%)d 2.34( 62.49%) 0.0000 0.0169 0.4799 -0.1906 -0.0160 0.1085 0.0209 -0.3094 0.0000 0.0000 -0.1817 0.0000 0.0000 -0.7530 0.1577 86. (0.00012) RY ( 8) C 3 s( 59.99%)p 0.07( 4.15%)d 0.60( 35.86%) 0.0000 0.0054 -0.2861 0.7197 -0.0111 0.0774 0.0093 -0.1878 0.0000 0.0000 0.4540 0.0000 0.0000 -0.3899 -0.0225 87. (0.00005) RY ( 9) C 3 s( 54.66%)p 0.05( 2.86%)d 0.78( 42.49%) 88. (0.00000) RY (10) C 3 s( 7.23%)p 0.05( 0.35%)d12.79( 92.43%) 89. (0.00465) RY ( 1) C 4 s( 0.06%)p99.99( 94.48%)d86.90( 5.46%) 0.0000 0.0108 -0.0061 0.0217 0.0221 0.9537 0.0230 0.1853 0.0000 0.0000 0.1755 0.0000 0.0000 0.1528 -0.0205 90. (0.00298) RY ( 2) C 4 s( 0.03%)p99.99( 98.17%)d56.54( 1.80%) 0.0000 0.0097 0.0145 0.0035 0.0228 -0.2118 -0.0300 0.9672 0.0000 0.0000 0.0134 0.0000 0.0000 0.1331 -0.0080 91. (0.00063) RY ( 3) C 4 s( 0.00%)p 1.00( 96.97%)d 0.03( 3.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0087 0.9847 0.0000 0.1223 0.1240 0.0000 0.0000 92. (0.00046) RY ( 4) C 4 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 -0.0484 0.0000 -0.4920 0.8692 0.0000 0.0000 93. (0.00031) RY ( 5) C 4 s( 96.35%)p 0.00( 0.05%)d 0.04( 3.60%) 0.0000 0.0030 0.9692 -0.1555 0.0216 0.0045 0.0014 0.0026 0.0000 0.0000 0.1353 0.0000 0.0000 -0.1317 -0.0183 94. (0.00010) RY ( 6) C 4 s( 3.64%)p 0.44( 1.59%)d26.00( 94.77%) 95. (0.00005) RY ( 7) C 4 s( 96.97%)p 0.00( 0.01%)d 0.03( 3.02%) 96. (0.00003) RY ( 8) C 4 s( 0.00%)p 1.00( 2.84%)d34.21( 97.16%) 97. (0.00001) RY ( 9) C 4 s( 1.87%)p 2.96( 5.53%)d49.51( 92.60%) 98. (0.00000) RY (10) C 4 s( 1.13%)p 0.27( 0.31%)d87.22( 98.56%) 99. (0.00468) RY ( 1) C 5 s( 0.02%)p99.99( 93.33%)d99.99( 6.65%) 0.0000 0.0111 0.0011 0.0078 -0.0002 -0.0573 0.0313 0.9639 0.0000 0.0000 0.0233 0.0000 0.0000 -0.2558 -0.0230 100. (0.00227) RY ( 2) C 5 s( 0.19%)p99.99( 97.66%)d11.34( 2.15%) 0.0000 0.0122 -0.0279 0.0311 -0.0288 0.9864 0.0020 0.0526 0.0000 0.0000 -0.1423 0.0000 0.0000 -0.0346 0.0054 101. (0.00080) RY ( 3) C 5 s( 0.00%)p 1.00( 4.58%)d20.85( 95.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0155 0.2134 0.0000 0.9747 -0.0653 0.0000 0.0000 102. (0.00034) RY ( 4) C 5 s( 0.00%)p 1.00( 86.76%)d 0.15( 13.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.9315 0.0000 -0.1828 0.3146 0.0000 0.0000 103. (0.00013) RY ( 5) C 5 s( 83.02%)p 0.01( 0.89%)d 0.19( 16.09%) 0.0000 0.0052 0.8915 -0.1882 -0.0166 0.0880 0.0138 0.0252 0.0000 0.0000 0.3839 0.0000 0.0000 0.1059 0.0487 104. (0.00008) RY ( 6) C 5 s( 21.23%)p 0.07( 1.56%)d 3.64( 77.20%) 105. (0.00004) RY ( 7) C 5 s( 83.97%)p 0.01( 0.95%)d 0.18( 15.09%) 106. (0.00001) RY ( 8) C 5 s( 0.00%)p 1.00( 8.71%)d10.48( 91.29%) 107. (0.00001) RY ( 9) C 5 s( 8.72%)p 0.62( 5.44%)d 9.85( 85.84%) 108. (0.00001) RY (10) C 5 s( 2.93%)p 0.10( 0.29%)d32.99( 96.77%) 109. (0.00548) RY ( 1) C 6 s( 2.53%)p36.96( 93.67%)d 1.50( 3.80%) 0.0000 -0.0070 0.1590 0.0008 0.0080 0.9677 -0.0132 0.0091 0.0000 0.0000 0.1941 0.0000 0.0000 0.0159 0.0078 110. (0.00413) RY ( 2) C 6 s( 0.04%)p99.99( 94.47%)d99.99( 5.49%) 0.0000 0.0056 0.0151 -0.0138 -0.0143 0.0107 -0.0065 0.9718 0.0000 0.0000 -0.1262 0.0000 0.0000 0.1958 -0.0249 111. (0.00066) RY ( 3) C 6 s( 0.00%)p 1.00( 74.90%)d 0.34( 25.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0031 0.8654 0.0000 0.2281 0.4461 0.0000 0.0000 112. (0.00060) RY ( 4) C 6 s( 0.00%)p 1.00( 24.80%)d 3.03( 75.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0107 -0.4979 0.0000 0.4904 0.7152 0.0000 0.0000 113. (0.00059) RY ( 5) C 6 s( 83.65%)p 0.01( 0.71%)d 0.19( 15.64%) 0.0000 0.0039 0.9137 -0.0412 -0.0128 -0.0830 -0.0011 -0.0065 0.0000 0.0000 -0.3150 0.0000 0.0000 -0.2386 0.0161 114. (0.00027) RY ( 6) C 6 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 0.0556 0.0000 0.8411 -0.5380 0.0000 0.0000 115. (0.00014) RY ( 7) C 6 s( 28.40%)p 0.12( 3.31%)d 2.40( 68.29%) 0.0000 -0.0015 -0.1757 0.5031 -0.0030 0.0342 -0.0193 0.1777 0.0000 0.0000 0.0323 0.0000 0.0000 -0.8232 -0.0653 116. (0.00008) RY ( 8) C 6 s( 59.78%)p 0.04( 2.15%)d 0.64( 38.07%) 117. (0.00003) RY ( 9) C 6 s( 21.45%)p 0.27( 5.73%)d 3.39( 72.81%) 118. (0.00000) RY (10) C 6 s( 4.20%)p 0.01( 0.04%)d22.80( 95.76%) 119. (0.00554) RY ( 1) C 7 s( 0.03%)p99.99( 95.35%)d99.99( 4.63%) 0.0000 0.0071 0.0124 0.0068 -0.0217 -0.9738 -0.0212 -0.0647 0.0000 0.0000 0.1882 0.0000 0.0000 0.1024 -0.0199 120. (0.00346) RY ( 2) C 7 s( 0.12%)p99.99( 97.37%)d20.77( 2.51%) 0.0000 0.0135 -0.0212 0.0239 -0.0267 0.0896 0.0190 -0.9821 0.0000 0.0000 0.0420 0.0000 0.0000 0.1527 -0.0044 121. (0.00089) RY ( 3) C 7 s( 0.00%)p 1.00( 17.47%)d 4.72( 82.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0109 -0.4179 0.0000 -0.3932 0.8189 0.0000 0.0000 122. (0.00031) RY ( 4) C 7 s( 0.00%)p 1.00( 71.43%)d 0.40( 28.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.8452 0.0000 -0.4989 0.1917 0.0000 0.0000 123. (0.00024) RY ( 5) C 7 s( 86.45%)p 0.01( 0.45%)d 0.15( 13.10%) 0.0000 0.0055 0.9156 -0.1616 -0.0225 0.0193 0.0071 -0.0598 0.0000 0.0000 0.1924 0.0000 0.0000 -0.2995 0.0651 124. (0.00008) RY ( 6) C 7 s( 14.51%)p 0.05( 0.72%)d 5.84( 84.76%) 125. (0.00004) RY ( 7) C 7 s( 87.72%)p 0.01( 0.74%)d 0.13( 11.54%) 126. (0.00003) RY ( 8) C 7 s( 6.22%)p 0.88( 5.49%)d14.18( 88.29%) 127. (0.00000) RY ( 9) C 7 s( 0.00%)p 1.00( 11.14%)d 7.97( 88.86%) 128. (0.00000) RY (10) C 7 s( 5.00%)p 0.00( 0.02%)d18.99( 94.98%) 129. (0.00363) RY ( 1) C 8 s( 0.13%)p99.99( 92.14%)d60.80( 7.73%) 0.0000 0.0134 0.0214 0.0251 0.0017 -0.1755 -0.0275 -0.9433 0.0000 0.0000 -0.0507 0.0000 0.0000 -0.2721 -0.0265 130. (0.00227) RY ( 2) C 8 s( 0.05%)p99.99( 98.97%)d18.33( 0.97%) 0.0000 0.0107 0.0191 -0.0073 0.0325 -0.9764 0.0080 0.1880 0.0000 0.0000 -0.0983 0.0000 0.0000 -0.0034 0.0072 131. (0.00060) RY ( 3) C 8 s( 0.00%)p 1.00( 95.46%)d 0.05( 4.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0049 0.9770 0.0000 0.0610 -0.2041 0.0000 0.0000 132. (0.00049) RY ( 4) C 8 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0076 -0.0672 0.0000 0.9974 -0.0238 0.0000 0.0000 133. (0.00027) RY ( 5) C 8 s( 88.05%)p 0.00( 0.20%)d 0.13( 11.76%) 0.0000 0.0024 0.9137 -0.2137 0.0121 -0.0041 -0.0186 0.0381 0.0000 0.0000 0.3149 0.0000 0.0000 -0.1351 0.0129 134. (0.00008) RY ( 6) C 8 s( 25.19%)p 0.05( 1.31%)d 2.92( 73.51%) 135. (0.00005) RY ( 7) C 8 s( 51.00%)p 0.03( 1.70%)d 0.93( 47.31%) 136. (0.00002) RY ( 8) C 8 s( 33.45%)p 0.17( 5.68%)d 1.82( 60.87%) 137. (0.00002) RY ( 9) C 8 s( 0.00%)p 1.00( 4.12%)d23.25( 95.88%) 138. (0.00000) RY (10) C 8 s( 2.22%)p 0.06( 0.13%)d44.07( 97.65%) 139. (0.00077) RY ( 1) H 9 s(100.00%) -0.0014 1.0000 140. (0.00216) RY ( 1) H 10 s(100.00%) -0.0040 1.0000 141. (0.01233) RY ( 1) C 11 s( 12.43%)p 6.93( 86.11%)d 0.12( 1.46%) 0.0000 0.0580 0.3408 0.0694 0.0756 -0.8578 0.0101 -0.3456 0.0000 0.0000 -0.0472 0.0000 0.0000 0.1109 -0.0088 142. (0.00438) RY ( 2) C 11 s( 24.85%)p 0.24( 5.92%)d 2.79( 69.24%) 0.0000 -0.0010 0.4981 -0.0191 0.0085 0.1604 0.0449 -0.1770 0.0000 0.0000 0.5793 0.0000 0.0000 -0.5955 -0.0464 143. (0.00210) RY ( 3) C 11 s( 14.89%)p 5.04( 75.01%)d 0.68( 10.10%) 0.0000 0.0063 0.3848 0.0283 0.0342 -0.1950 0.0345 0.8425 0.0000 0.0000 -0.2366 0.0000 0.0000 -0.2110 0.0228 144. (0.00153) RY ( 4) C 11 s( 0.00%)p 1.00( 3.37%)d28.67( 96.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0470 -0.1775 0.0000 0.9826 -0.0272 0.0000 0.0000 145. (0.00021) RY ( 5) C 11 s( 43.94%)p 0.55( 24.36%)d 0.72( 31.70%) 0.0000 -0.0025 0.6369 -0.1837 0.0276 0.4086 0.0105 -0.2753 0.0000 0.0000 -0.4994 0.0000 0.0000 0.2377 0.1051 146. (0.00013) RY ( 6) C 11 s( 0.00%)p 1.00( 94.77%)d 0.06( 5.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0175 0.9733 0.0000 0.1805 0.1405 0.0000 0.0000 147. (0.00008) RY ( 7) C 11 s( 91.28%)p 0.03( 2.55%)d 0.07( 6.17%) 148. (0.00001) RY ( 8) C 11 s( 0.00%)p 1.00( 2.09%)d46.86( 97.91%) 149. (0.00000) RY ( 9) C 11 s( 7.30%)p 0.83( 6.04%)d11.88( 86.66%) 150. (0.00000) RY (10) C 11 s( 5.22%)p 0.09( 0.44%)d18.08( 94.34%) 151. (0.00281) RY ( 1) O 12 s( 0.44%)p99.99( 99.02%)d 1.25( 0.54%) 0.0000 -0.0008 0.0631 -0.0194 0.0033 -0.3571 -0.0090 0.9288 0.0000 0.0000 0.0272 0.0000 0.0000 -0.0672 0.0139 152. (0.00052) RY ( 2) O 12 s( 0.00%)p 1.00( 95.67%)d 0.05( 4.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0199 0.9779 0.0000 0.2037 -0.0428 0.0000 0.0000 153. (0.00025) RY ( 3) O 12 s( 55.29%)p 0.58( 32.23%)d 0.23( 12.48%) 0.0000 0.0156 0.7383 -0.0871 -0.0364 -0.5025 -0.0179 -0.2611 0.0000 0.0000 -0.1863 0.0000 0.0000 -0.2660 0.1390 154. (0.00004) RY ( 4) O 12 s( 75.02%)p 0.01( 0.82%)d 0.32( 24.16%) 155. (0.00001) RY ( 5) O 12 s( 34.51%)p 0.98( 33.76%)d 0.92( 31.73%) 156. (0.00000) RY ( 6) O 12 s( 15.94%)p 0.62( 9.85%)d 4.66( 74.21%) 157. (0.00000) RY ( 7) O 12 s( 0.00%)p 1.00( 3.78%)d25.43( 96.22%) 158. (0.00000) RY ( 8) O 12 s( 9.79%)p 2.13( 20.89%)d 7.08( 69.32%) 159. (0.00000) RY ( 9) O 12 s( 0.00%)p 1.00( 0.80%)d99.99( 99.20%) 160. (0.00000) RY (10) O 12 s( 9.02%)p 0.44( 3.94%)d 9.65( 87.04%) 161. (0.00305) RY ( 1) H 13 s(100.00%) -0.0111 0.9999 162. (0.00120) RY ( 1) H 14 s(100.00%) -0.0027 1.0000 163. (0.00115) RY ( 1) H 15 s(100.00%) -0.0021 1.0000 164. (0.00039) RY ( 1) H 16 s(100.00%) -0.0006 1.0000 165. (0.00144) RY ( 1) H 17 s(100.00%) -0.0037 1.0000 166. (0.00144) RY ( 1) H 18 s(100.00%) -0.0037 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 =============================================================================== 11. LP ( 1) O 2 -- -- 90.0 210.7 -- -- -- -- 12. LP ( 2) O 2 -- -- 179.6 20.2 -- -- -- -- 13. LP ( 1) O 12 -- -- 90.0 20.9 -- -- -- -- 14. LP ( 2) O 12 -- -- 90.0 112.1 -- -- -- -- 15. BD ( 1) C 1- O 2 90.0 271.1 90.0 272.5 1.4 -- -- -- 17. BD ( 1) C 1- H 17 35.2 39.9 34.2 37.7 1.6 -- -- -- 18. BD ( 1) C 1- H 18 144.8 39.9 145.8 37.7 1.6 -- -- -- 19. BD ( 1) O 2- C 3 90.0 332.2 90.0 333.5 1.3 90.0 150.4 1.8 20. BD ( 1) C 3- C 4 90.0 267.8 90.0 264.8 3.0 90.0 89.0 1.2 21. BD ( 1) C 3- C 8 90.0 27.9 90.0 31.5 3.7 90.0 205.8 2.0 22. BD ( 2) C 3- C 8 90.0 27.9 179.1 5.5 89.2 0.7 238.5 89.4 23. BD ( 1) C 4- C 5 90.0 328.0 90.0 326.4 1.5 90.0 149.4 1.5 24. BD ( 2) C 4- C 5 90.0 328.0 179.3 358.8 89.4 179.2 133.3 89.2 26. BD ( 1) C 5- C 6 90.0 27.3 -- -- -- 90.0 208.9 1.7 28. BD ( 1) C 6- C 7 90.0 88.3 90.0 86.6 1.7 -- -- -- 29. BD ( 2) C 6- C 7 90.0 88.3 179.6 91.2 89.6 179.3 248.3 89.3 30. BD ( 1) C 6- C 11 90.0 327.3 -- -- -- 90.0 144.8 2.4 31. BD ( 1) C 7- C 8 90.0 147.3 90.0 146.0 1.2 -- -- -- 34. BD ( 1) C 11- O 12 90.0 22.0 90.0 23.1 1.1 -- -- -- 35. BD ( 2) C 11- O 12 90.0 22.0 178.1 21.0 88.1 0.6 201.6 89.4 36. BD ( 1) C 11- H 13 90.0 261.8 90.0 264.9 3.1 -- -- -- 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 11. LP ( 1) O 2 38. BD*( 1) C 1- H 16 1.88 0.95 0.038 11. LP ( 1) O 2 39. BD*( 1) C 1- H 17 1.03 0.93 0.028 11. LP ( 1) O 2 40. BD*( 1) C 1- H 18 1.03 0.93 0.028 11. LP ( 1) O 2 42. BD*( 1) C 3- C 4 1.03 1.03 0.029 11. LP ( 1) O 2 43. BD*( 1) C 3- C 8 7.26 1.03 0.077 11. LP ( 1) O 2 59. RY ( 1) C 1 1.45 1.59 0.043 11. LP ( 1) O 2 79. RY ( 1) C 3 2.27 1.46 0.051 11. LP ( 1) O 2 80. RY ( 2) C 3 0.59 1.73 0.028 11. LP ( 1) O 2 82. RY ( 4) C 3 0.69 2.34 0.036 12. LP ( 2) O 2 39. BD*( 1) C 1- H 17 5.22 0.76 0.056 12. LP ( 2) O 2 40. BD*( 1) C 1- H 18 5.22 0.76 0.056 12. LP ( 2) O 2 44. BD*( 2) C 3- C 8 37.90 0.33 0.100 12. LP ( 2) O 2 61. RY ( 3) C 1 1.26 2.31 0.048 12. LP ( 2) O 2 81. RY ( 3) C 3 2.33 2.30 0.065 13. LP ( 1) O 12 52. BD*( 1) C 6- C 11 1.39 1.03 0.034 13. LP ( 1) O 12 58. BD*( 1) C 11- H 13 0.77 0.98 0.025 13. LP ( 1) O 12 141. RY ( 1) C 11 8.15 1.36 0.094 14. LP ( 2) O 12 52. BD*( 1) C 6- C 11 18.03 0.73 0.103 14. LP ( 2) O 12 58. BD*( 1) C 11- H 13 20.43 0.68 0.105 14. LP ( 2) O 12 142. RY ( 2) C 11 2.72 2.26 0.070 14. LP ( 2) O 12 145. RY ( 5) C 11 1.02 1.58 0.036 14. LP ( 2) O 12 161. RY ( 1) H 13 0.57 0.90 0.020 15. BD ( 1) C 1- O 2 42. BD*( 1) C 3- C 4 2.67 1.28 0.052 15. BD ( 1) C 1- O 2 79. RY ( 1) C 3 0.80 1.71 0.033 15. BD ( 1) C 1- O 2 80. RY ( 2) C 3 1.40 1.97 0.047 16. BD ( 1) C 1- H 16 41. BD*( 1) O 2- C 3 2.81 0.88 0.044 16. BD ( 1) C 1- H 16 69. RY ( 1) O 2 0.69 1.63 0.030 17. BD ( 1) C 1- H 17 70. RY ( 2) O 2 0.63 1.55 0.028 18. BD ( 1) C 1- H 18 70. RY ( 2) O 2 0.63 1.55 0.028 19. BD ( 1) O 2- C 3 38. BD*( 1) C 1- H 16 0.52 1.27 0.023 19. BD ( 1) O 2- C 3 45. BD*( 1) C 4- C 5 1.11 1.40 0.035 19. BD ( 1) O 2- C 3 53. BD*( 1) C 7- C 8 0.83 1.40 0.030 19. BD ( 1) O 2- C 3 60. RY ( 2) C 1 1.06 1.55 0.036 19. BD ( 1) O 2- C 3 89. RY ( 1) C 4 0.65 2.04 0.032 20. BD ( 1) C 3- C 4 37. BD*( 1) C 1- O 2 2.53 0.88 0.042 20. BD ( 1) C 3- C 4 43. BD*( 1) C 3- C 8 1.93 1.15 0.042 20. BD ( 1) C 3- C 4 45. BD*( 1) C 4- C 5 1.45 1.20 0.037 20. BD ( 1) C 3- C 4 47. BD*( 1) C 4- H 15 0.97 1.08 0.029 20. BD ( 1) C 3- C 4 49. BD*( 1) C 5- H 14 1.94 1.08 0.041 20. BD ( 1) C 3- C 4 55. BD*( 1) C 8- H 9 1.77 1.08 0.039 20. BD ( 1) C 3- C 4 69. RY ( 1) O 2 0.78 1.74 0.033 20. BD ( 1) C 3- C 4 99. RY ( 1) C 5 0.95 1.88 0.038 20. BD ( 1) C 3- C 4 100. RY ( 2) C 5 1.20 1.38 0.036 20. BD ( 1) C 3- C 4 129. RY ( 1) C 8 0.50 1.87 0.027 20. BD ( 1) C 3- C 4 130. RY ( 2) C 8 0.68 1.44 0.028 21. BD ( 1) C 3- C 8 42. BD*( 1) C 3- C 4 2.09 1.16 0.044 21. BD ( 1) C 3- C 8 47. BD*( 1) C 4- H 15 1.52 1.09 0.036 21. BD ( 1) C 3- C 8 53. BD*( 1) C 7- C 8 1.63 1.20 0.040 21. BD ( 1) C 3- C 8 54. BD*( 1) C 7- H 10 1.77 1.09 0.039 21. BD ( 1) C 3- C 8 55. BD*( 1) C 8- H 9 1.03 1.09 0.030 21. BD ( 1) C 3- C 8 89. RY ( 1) C 4 1.00 1.84 0.038 21. BD ( 1) C 3- C 8 120. RY ( 2) C 7 1.90 1.44 0.047 22. BD ( 2) C 3- C 8 44. BD*( 2) C 3- C 8 1.24 0.28 0.017 22. BD ( 2) C 3- C 8 46. BD*( 2) C 4- C 5 15.36 0.29 0.060 22. BD ( 2) C 3- C 8 51. BD*( 2) C 6- C 7 26.17 0.29 0.078 22. BD ( 2) C 3- C 8 70. RY ( 2) O 2 0.87 1.31 0.030 22. BD ( 2) C 3- C 8 91. RY ( 3) C 4 1.60 0.90 0.034 22. BD ( 2) C 3- C 8 122. RY ( 4) C 7 2.20 1.20 0.046 23. BD ( 1) C 4- C 5 41. BD*( 1) O 2- C 3 2.87 0.98 0.047 23. BD ( 1) C 4- C 5 42. BD*( 1) C 3- C 4 1.50 1.14 0.037 23. BD ( 1) C 4- C 5 47. BD*( 1) C 4- H 15 1.34 1.08 0.034 23. BD ( 1) C 4- C 5 48. BD*( 1) C 5- C 6 1.84 1.16 0.041 23. BD ( 1) C 4- C 5 49. BD*( 1) C 5- H 14 1.11 1.07 0.031 23. BD ( 1) C 4- C 5 52. BD*( 1) C 6- C 11 2.53 1.07 0.046 23. BD ( 1) C 4- C 5 79. RY ( 1) C 3 1.71 1.58 0.046 23. BD ( 1) C 4- C 5 110. RY ( 2) C 6 2.08 1.82 0.055 24. BD ( 2) C 4- C 5 44. BD*( 2) C 3- C 8 23.85 0.27 0.072 24. BD ( 2) C 4- C 5 51. BD*( 2) C 6- C 7 16.21 0.29 0.061 24. BD ( 2) C 4- C 5 83. RY ( 5) C 3 0.62 2.16 0.033 24. BD ( 2) C 4- C 5 84. RY ( 6) C 3 0.92 0.91 0.026 24. BD ( 2) C 4- C 5 112. RY ( 4) C 6 0.84 1.88 0.035 25. BD ( 1) C 4- H 15 41. BD*( 1) O 2- C 3 1.40 0.87 0.031 25. BD ( 1) C 4- H 15 43. BD*( 1) C 3- C 8 3.59 1.03 0.054 25. BD ( 1) C 4- H 15 45. BD*( 1) C 4- C 5 0.68 1.08 0.024 25. BD ( 1) C 4- H 15 48. BD*( 1) C 5- C 6 3.22 1.05 0.052 25. BD ( 1) C 4- H 15 99. RY ( 1) C 5 0.87 1.77 0.035 26. BD ( 1) C 5- C 6 45. BD*( 1) C 4- C 5 1.60 1.18 0.039 26. BD ( 1) C 5- C 6 47. BD*( 1) C 4- H 15 2.00 1.07 0.041 26. BD ( 1) C 5- C 6 49. BD*( 1) C 5- H 14 0.98 1.06 0.029 26. BD ( 1) C 5- C 6 50. BD*( 1) C 6- C 7 2.35 1.16 0.047 26. BD ( 1) C 5- C 6 52. BD*( 1) C 6- C 11 1.15 1.06 0.031 26. BD ( 1) C 5- C 6 54. BD*( 1) C 7- H 10 1.74 1.07 0.039 26. BD ( 1) C 5- C 6 56. BD*( 1) C 11- O 12 1.39 1.18 0.036 26. BD ( 1) C 5- C 6 89. RY ( 1) C 4 0.63 1.82 0.030 26. BD ( 1) C 5- C 6 90. RY ( 2) C 4 1.63 1.36 0.042 26. BD ( 1) C 5- C 6 119. RY ( 1) C 7 0.91 1.78 0.036 26. BD ( 1) C 5- C 6 143. RY ( 3) C 11 0.66 1.63 0.029 27. BD ( 1) C 5- H 14 42. BD*( 1) C 3- C 4 3.35 1.04 0.053 27. BD ( 1) C 5- H 14 45. BD*( 1) C 4- C 5 0.56 1.08 0.022 27. BD ( 1) C 5- H 14 50. BD*( 1) C 6- C 7 3.57 1.06 0.055 27. BD ( 1) C 5- H 14 89. RY ( 1) C 4 0.81 1.72 0.033 27. BD ( 1) C 5- H 14 109. RY ( 1) C 6 0.74 1.78 0.032 27. BD ( 1) C 5- H 14 110. RY ( 2) C 6 0.52 1.71 0.027 28. BD ( 1) C 6- C 7 48. BD*( 1) C 5- C 6 2.35 1.15 0.046 28. BD ( 1) C 6- C 7 49. BD*( 1) C 5- H 14 1.77 1.06 0.039 28. BD ( 1) C 6- C 7 52. BD*( 1) C 6- C 11 1.47 1.06 0.035 28. BD ( 1) C 6- C 7 53. BD*( 1) C 7- C 8 1.56 1.18 0.038 28. BD ( 1) C 6- C 7 54. BD*( 1) C 7- H 10 1.03 1.07 0.030 28. BD ( 1) C 6- C 7 55. BD*( 1) C 8- H 9 1.88 1.07 0.040 28. BD ( 1) C 6- C 7 58. BD*( 1) C 11- H 13 0.84 1.00 0.026 28. BD ( 1) C 6- C 7 99. RY ( 1) C 5 0.64 1.87 0.031 28. BD ( 1) C 6- C 7 129. RY ( 1) C 8 1.33 1.86 0.044 28. BD ( 1) C 6- C 7 130. RY ( 2) C 8 0.62 1.43 0.027 28. BD ( 1) C 6- C 7 141. RY ( 1) C 11 0.78 1.38 0.029 28. BD ( 1) C 6- C 7 143. RY ( 3) C 11 0.59 1.63 0.028 29. BD ( 2) C 6- C 7 44. BD*( 2) C 3- C 8 16.86 0.27 0.060 29. BD ( 2) C 6- C 7 46. BD*( 2) C 4- C 5 23.33 0.28 0.072 29. BD ( 2) C 6- C 7 51. BD*( 2) C 6- C 7 1.22 0.28 0.016 29. BD ( 2) C 6- C 7 57. BD*( 2) C 11- O 12 25.91 0.26 0.073 29. BD ( 2) C 6- C 7 101. RY ( 3) C 5 0.77 2.12 0.036 29. BD ( 2) C 6- C 7 102. RY ( 4) C 5 1.00 0.99 0.028 29. BD ( 2) C 6- C 7 122. RY ( 4) C 7 0.55 1.19 0.023 29. BD ( 2) C 6- C 7 131. RY ( 3) C 8 1.59 0.90 0.034 29. BD ( 2) C 6- C 7 144. RY ( 4) C 11 0.67 2.26 0.035 29. BD ( 2) C 6- C 7 146. RY ( 6) C 11 0.62 0.88 0.021 30. BD ( 1) C 6- C 11 45. BD*( 1) C 4- C 5 1.73 1.18 0.040 30. BD ( 1) C 6- C 11 48. BD*( 1) C 5- C 6 1.34 1.15 0.035 30. BD ( 1) C 6- C 11 50. BD*( 1) C 6- C 7 1.35 1.15 0.035 30. BD ( 1) C 6- C 11 53. BD*( 1) C 7- C 8 1.86 1.18 0.042 30. BD ( 1) C 6- C 11 99. RY ( 1) C 5 1.33 1.86 0.045 30. BD ( 1) C 6- C 11 119. RY ( 1) C 7 1.43 1.78 0.045 30. BD ( 1) C 6- C 11 151. RY ( 1) O 12 1.07 1.72 0.038 31. BD ( 1) C 7- C 8 41. BD*( 1) O 2- C 3 3.83 0.98 0.055 31. BD ( 1) C 7- C 8 43. BD*( 1) C 3- C 8 1.82 1.14 0.041 31. BD ( 1) C 7- C 8 50. BD*( 1) C 6- C 7 1.81 1.16 0.041 31. BD ( 1) C 7- C 8 52. BD*( 1) C 6- C 11 2.53 1.07 0.046 31. BD ( 1) C 7- C 8 54. BD*( 1) C 7- H 10 1.07 1.08 0.030 31. BD ( 1) C 7- C 8 55. BD*( 1) C 8- H 9 1.33 1.07 0.034 31. BD ( 1) C 7- C 8 80. RY ( 2) C 3 1.63 1.84 0.049 31. BD ( 1) C 7- C 8 109. RY ( 1) C 6 2.31 1.88 0.059 32. BD ( 1) C 7- H 10 43. BD*( 1) C 3- C 8 3.42 1.03 0.053 32. BD ( 1) C 7- H 10 48. BD*( 1) C 5- C 6 3.74 1.05 0.056 32. BD ( 1) C 7- H 10 50. BD*( 1) C 6- C 7 0.53 1.06 0.021 32. BD ( 1) C 7- H 10 53. BD*( 1) C 7- C 8 0.55 1.08 0.022 32. BD ( 1) C 7- H 10 109. RY ( 1) C 6 1.03 1.78 0.038 32. BD ( 1) C 7- H 10 129. RY ( 1) C 8 0.96 1.76 0.037 33. BD ( 1) C 8- H 9 41. BD*( 1) O 2- C 3 0.87 0.87 0.025 33. BD ( 1) C 8- H 9 42. BD*( 1) C 3- C 4 3.30 1.04 0.052 33. BD ( 1) C 8- H 9 50. BD*( 1) C 6- C 7 3.21 1.06 0.052 33. BD ( 1) C 8- H 9 53. BD*( 1) C 7- C 8 0.69 1.09 0.024 33. BD ( 1) C 8- H 9 79. RY ( 1) C 3 0.53 1.47 0.025 33. BD ( 1) C 8- H 9 119. RY ( 1) C 7 0.76 1.69 0.032 33. BD ( 1) C 8- H 9 120. RY ( 2) C 7 0.57 1.32 0.024 34. BD ( 1) C 11- O 12 48. BD*( 1) C 5- C 6 1.05 1.46 0.035 34. BD ( 1) C 11- O 12 110. RY ( 2) C 6 1.30 2.11 0.047 35. BD ( 2) C 11- O 12 51. BD*( 2) C 6- C 7 5.03 0.40 0.040 36. BD ( 1) C 11- H 13 50. BD*( 1) C 6- C 7 3.78 1.07 0.057 36. BD ( 1) C 11- H 13 109. RY ( 1) C 6 0.99 1.79 0.038 36. BD ( 1) C 11- H 13 151. RY ( 1) O 12 1.37 1.64 0.042 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H8O2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.24152 2. CR ( 1) O 2 2.00000 -19.19274 3. CR ( 1) C 3 2.00000 -10.26747 4. CR ( 1) C 4 2.00000 -10.19739 5. CR ( 1) C 5 2.00000 -10.20790 6. CR ( 1) C 6 2.00000 -10.19759 7. CR ( 1) C 7 2.00000 -10.20649 8. CR ( 1) C 8 2.00000 -10.20018 9. CR ( 1) C 11 2.00000 -10.27338 10. CR ( 1) O 12 2.00000 -19.14305 11. LP ( 1) O 2 1.96477 -0.48644 43(v),79(v),38(v),59(v) 42(v),39(v),40(v),82(v) 80(v) 12. LP ( 2) O 2 1.81929 -0.31749 44(v),39(v),40(v),81(v) 61(v) 13. LP ( 1) O 12 1.98402 -0.56402 141(v),52(v),58(v) 14. LP ( 2) O 12 1.89138 -0.26366 58(v),52(v),142(v),145(v) 161(r) 15. BD ( 1) C 1- O 2 1.99249 -0.72870 42(v),80(v),79(v) 16. BD ( 1) C 1- H 16 1.99108 -0.49829 41(v),69(v) 17. BD ( 1) C 1- H 17 1.99553 -0.50152 70(v) 18. BD ( 1) C 1- H 18 1.99553 -0.50152 70(v) 19. BD ( 1) O 2- C 3 1.99255 -0.80953 45(v),60(v),53(v),89(v) 38(v) 20. BD ( 1) C 3- C 4 1.97624 -0.60467 37(v),49(v),43(g),55(v) 45(g),100(v),47(g),99(v) 69(v),130(v),129(v) 21. BD ( 1) C 3- C 8 1.98197 -0.61150 42(g),120(v),54(v),53(g) 47(v),55(g),89(v) 22. BD ( 2) C 3- C 8 1.60865 -0.26055 51(v),46(v),122(v),91(v) 44(g),70(v) 23. BD ( 1) C 4- C 5 1.97840 -0.59842 41(v),52(v),110(v),48(g) 79(v),42(g),47(g),49(g) 24. BD ( 2) C 4- C 5 1.70412 -0.25779 44(v),51(v),84(v),112(v) 83(v) 25. BD ( 1) C 4- H 15 1.98023 -0.48902 43(v),48(v),41(v),99(v) 45(g) 26. BD ( 1) C 5- C 6 1.97700 -0.58944 50(g),47(v),54(v),90(v) 45(g),56(v),52(g),49(g) 119(v),143(v),89(v) 27. BD ( 1) C 5- H 14 1.98117 -0.49225 50(v),42(v),89(v),109(v) 45(g),110(v) 28. BD ( 1) C 6- C 7 1.97582 -0.58872 48(g),55(v),49(v),53(g) 52(g),129(v),54(g),58(v) 141(v),99(v),130(v),143(v) 29. BD ( 2) C 6- C 7 1.62069 -0.24859 57(v),46(v),44(v),131(v) 51(g),102(v),101(v),144(v) 146(v),122(g) 30. BD ( 1) C 6- C 11 1.98449 -0.58594 53(v),45(v),119(v),50(g) 48(g),99(v),151(v) 31. BD ( 1) C 7- C 8 1.97700 -0.59667 41(v),52(v),109(v),43(g) 50(g),80(v),55(g),54(g) 32. BD ( 1) C 7- H 10 1.98120 -0.48787 48(v),43(v),109(v),129(v) 53(g),50(g) 33. BD ( 1) C 8- H 9 1.97924 -0.49494 42(v),50(v),41(v),119(v) 53(g),120(v),79(v) 34. BD ( 1) C 11- O 12 1.99689 -0.89439 110(v),48(v) 35. BD ( 2) C 11- O 12 1.98178 -0.37386 51(v) 36. BD ( 1) C 11- H 13 1.98837 -0.50625 50(v),151(v),109(v) ------ non-Lewis ---------------------------------- 37. BD*( 1) C 1- O 2 0.00807 0.27553 38. BD*( 1) C 1- H 16 0.00664 0.46431 39. BD*( 1) C 1- H 17 0.01655 0.43990 40. BD*( 1) C 1- H 18 0.01655 0.43990 41. BD*( 1) O 2- C 3 0.02744 0.37844 42. BD*( 1) C 3- C 4 0.02210 0.54644 43. BD*( 1) C 3- C 8 0.02843 0.54276 44. BD*( 2) C 3- C 8 0.39585 0.01681 45. BD*( 1) C 4- C 5 0.01068 0.59237 46. BD*( 2) C 4- C 5 0.28919 0.03023 47. BD*( 1) C 4- H 15 0.01187 0.47709 48. BD*( 1) C 5- C 6 0.02082 0.56331 49. BD*( 1) C 5- H 14 0.01348 0.47342 50. BD*( 1) C 6- C 7 0.02276 0.56801 51. BD*( 2) C 6- C 7 0.39692 0.02838 52. BD*( 1) C 6- C 11 0.05584 0.47059 53. BD*( 1) C 7- C 8 0.01151 0.59024 54. BD*( 1) C 7- H 10 0.01473 0.48150 55. BD*( 1) C 8- H 9 0.01247 0.47796 56. BD*( 1) C 11- O 12 0.00326 0.59127 57. BD*( 2) C 11- O 12 0.14676 0.00867 58. BD*( 1) C 11- H 13 0.05761 0.41575 59. RY ( 1) C 1 0.00207 1.10824 60. RY ( 2) C 1 0.00154 0.74185 61. RY ( 3) C 1 0.00115 1.99456 62. RY ( 4) C 1 0.00028 1.78650 63. RY ( 5) C 1 0.00024 0.60541 64. RY ( 6) C 1 0.00003 2.07942 65. RY ( 7) C 1 0.00000 3.06507 66. RY ( 8) C 1 0.00000 1.22443 67. RY ( 9) C 1 0.00000 1.91719 68. RY (10) C 1 0.00000 2.90832 69. RY ( 1) O 2 0.00271 1.13282 70. RY ( 2) O 2 0.00219 1.04518 71. RY ( 3) O 2 0.00057 1.91251 72. RY ( 4) O 2 0.00021 1.95547 73. RY ( 5) O 2 0.00013 2.23745 74. RY ( 6) O 2 0.00006 2.55180 75. RY ( 7) O 2 0.00002 3.10929 76. RY ( 8) O 2 0.00001 2.33964 77. RY ( 9) O 2 0.00001 1.86180 78. RY (10) O 2 0.00000 2.13678 79. RY ( 1) C 3 0.00660 0.97798 80. RY ( 2) C 3 0.00394 1.24567 81. RY ( 3) C 3 0.00208 1.97772 82. RY ( 4) C 3 0.00159 1.85093 83. RY ( 5) C 3 0.00078 1.90022 84. RY ( 6) C 3 0.00037 0.65465 85. RY ( 7) C 3 0.00023 1.92108 86. RY ( 8) C 3 0.00012 2.74238 87. RY ( 9) C 3 0.00005 3.26116 88. RY (10) C 3 0.00000 2.35701 89. RY ( 1) C 4 0.00465 1.22815 90. RY ( 2) C 4 0.00298 0.77393 91. RY ( 3) C 4 0.00063 0.63470 92. RY ( 4) C 4 0.00046 1.93048 93. RY ( 5) C 4 0.00031 1.13266 94. RY ( 6) C 4 0.00010 2.29977 95. RY ( 7) C 4 0.00005 4.18009 96. RY ( 8) C 4 0.00003 1.77760 97. RY ( 9) C 4 0.00001 2.18555 98. RY (10) C 4 0.00000 2.34680 99. RY ( 1) C 5 0.00468 1.27775 100. RY ( 2) C 5 0.00227 0.77481 101. RY ( 3) C 5 0.00080 1.87536 102. RY ( 4) C 5 0.00034 0.74332 103. RY ( 5) C 5 0.00013 1.27470 104. RY ( 6) C 5 0.00008 2.20100 105. RY ( 7) C 5 0.00004 3.87549 106. RY ( 8) C 5 0.00001 1.71885 107. RY ( 9) C 5 0.00001 2.41942 108. RY (10) C 5 0.00001 2.35605 109. RY ( 1) C 6 0.00548 1.28750 110. RY ( 2) C 6 0.00413 1.21920 111. RY ( 3) C 6 0.00066 1.00079 112. RY ( 4) C 6 0.00060 1.62287 113. RY ( 5) C 6 0.00059 1.33106 114. RY ( 6) C 6 0.00027 1.89133 115. RY ( 7) C 6 0.00014 2.89121 116. RY ( 8) C 6 0.00008 3.09141 117. RY ( 9) C 6 0.00003 2.68105 118. RY (10) C 6 0.00000 2.33535 119. RY ( 1) C 7 0.00554 1.19248 120. RY ( 2) C 7 0.00346 0.82511 121. RY ( 3) C 7 0.00089 1.70442 122. RY ( 4) C 7 0.00031 0.94311 123. RY ( 5) C 7 0.00024 1.21825 124. RY ( 6) C 7 0.00008 2.22121 125. RY ( 7) C 7 0.00004 3.96324 126. RY ( 8) C 7 0.00003 2.41248 127. RY ( 9) C 7 0.00000 1.69887 128. RY (10) C 7 0.00000 2.36473 129. RY ( 1) C 8 0.00363 1.26908 130. RY ( 2) C 8 0.00227 0.83834 131. RY ( 3) C 8 0.00060 0.65638 132. RY ( 4) C 8 0.00049 1.92112 133. RY ( 5) C 8 0.00027 1.21733 134. RY ( 6) C 8 0.00008 2.62133 135. RY ( 7) C 8 0.00005 3.16210 136. RY ( 8) C 8 0.00002 2.81114 137. RY ( 9) C 8 0.00002 1.76417 138. RY (10) C 8 0.00000 2.33771 139. RY ( 1) H 9 0.00077 0.64015 140. RY ( 1) H 10 0.00216 0.58849 141. RY ( 1) C 11 0.01233 0.79468 142. RY ( 2) C 11 0.00438 1.99973 143. RY ( 3) C 11 0.00210 1.03801 144. RY ( 4) C 11 0.00153 2.00798 145. RY ( 5) C 11 0.00021 1.31158 146. RY ( 6) C 11 0.00013 0.62898 147. RY ( 7) C 11 0.00008 3.83288 148. RY ( 8) C 11 0.00001 1.78301 149. RY ( 9) C 11 0.00000 2.22961 150. RY (10) C 11 0.00000 2.17859 151. RY ( 1) O 12 0.00281 1.13134 152. RY ( 2) O 12 0.00052 1.00016 153. RY ( 3) O 12 0.00025 1.76616 154. RY ( 4) O 12 0.00004 3.00852 155. RY ( 5) O 12 0.00001 1.49322 156. RY ( 6) O 12 0.00000 2.08213 157. RY ( 7) O 12 0.00000 1.85000 158. RY ( 8) O 12 0.00000 2.84117 159. RY ( 9) O 12 0.00000 1.95071 160. RY (10) O 12 0.00000 1.92107 161. RY ( 1) H 13 0.00305 0.63782 162. RY ( 1) H 14 0.00120 0.58880 163. RY ( 1) H 15 0.00115 0.58218 164. RY ( 1) H 16 0.00039 0.60599 165. RY ( 1) H 17 0.00144 0.65846 166. RY ( 1) H 18 0.00144 0.65846 ------------------------------- Total Lewis 70.29986 ( 97.6387%) Valence non-Lewis 1.58953 ( 2.2077%) Rydberg non-Lewis 0.11061 ( 0.1536%) ------------------------------- Total unit 1 72.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 12 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 S 3 4 D 3 8 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 11 12 S 11 13 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Cs symmetry, 2 symmetry operator(s), 2 unique atom permutation(s) 2 initial TOPO matrices: NLS = 1; NBI = 1; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 2/2 0.07645293 2 2 0 126 0 2.000 1.258 2 43/106 0.07411806 42 166 0 0 0 0.092 0.055 QPNRT(43/106): D(0)=0.10123150; D(w)=0.07411806; dbmax=0.092; dbrms=0.055 Timing(sec): search=2.58; Gram matrix=0.30; minimize=0.02; other=0.16 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 1 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 0 0 1 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. C 0 0 0 0 0 1 0 0 0 0 0 2 1 0 0 0 0 12. O 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 14. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 15. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 Atom 18 ---- --- 1. C 1 2. O 0 3. C 0 4. C 0 5. C 0 6. C 0 7. C 0 8. C 0 9. H 0 10. H 0 11. C 0 12. O 0 13. H 0 14. H 0 15. H 0 16. H 0 17. H 0 18. H 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 16.39 2 16.25 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 5.93 O 2- C 3, ( C 3- C 8), ( O 2), C 8 4 5.55 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 5 4.29 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 11- O 12), O 12 6 4.18 ( C 6- C 7), C 6- C 11, ( C 11- O 12), O 12 7 3.63 C 11- O 12, ( C 11- H 13), ( O 12), H 13 8 3.50 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 11- O 12, ( C 11- H 13), ( O 12), H 13 9 3.28 ( C 6- C 11), C 11- O 12, C 6, ( O 12) 10 3.14 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 11), C 7- C 8, C 11- O 12, C 6, ( O 12) 11 2.60 ( C 6- C 7), C 6- C 11, ( C 11- O 12), C 7 12 2.52 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 11- O 12), C 5 13 2.04 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 6- C 11, C 7- C 8, ( C 11- H 13), C 7 14 1.56 ( C 3- C 4), C 4- C 5, ( C 5- H 14), C 3 15 1.50 C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), ( C 4- H 15), C 5- C 6, ( C 6- C 7), C 7- C 8, C 8 16 1.45 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 17 1.38 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- C 11), C 7- C 8, C 11 18 1.35 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 14), ( C 6- C 7), ( C 6- C 7), C 7- C 8, H 14 19 1.33 C 1- O 2, ( C 1- H 18), ( O 2), H 18 20 1.33 C 1- O 2, ( C 1- H 17), ( O 2), H 17 21 1.24 ( C 1- O 2), O 2- C 3, ( C 3- C 4), C 4 22 1.20 ( O 2- C 3), C 3- C 8, ( C 7- C 8), O 2 23 1.19 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 24 1.19 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 25 1.13 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 26 1.13 C 1- O 2, ( C 1- H 16), ( O 2- C 3), C 3 27 1.08 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 11 28 1.03 C 4- C 5, ( C 4- H 15), ( C 5- C 6), H 15 29 0.99 C 1- O 2, ( C 1- H 16), ( 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 30 0.92 ( C 5- C 6), C 6- C 7, ( C 7- H 10), H 10 31 0.76 ( C 1- O 2), O 2- C 3, ( C 3- C 4), C 1 32 0.73 ( C 5- C 6), C 6- C 7, ( C 7- H 10), C 5 33 0.65 ( C 3- C 4), C 3- C 8, ( C 8- H 9), H 9 34 0.62 ( 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 35 0.50 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), H 10 36 0.47 ( C 3- C 4), C 3- C 8, ( C 8- H 9), C 4 37 0.43 C 4- C 5, ( C 4- H 15), ( C 5- C 6), C 6 38 0.41 ( 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, C 5 39 0.30 C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), ( C 4- H 15), C 5- C 6, ( C 6- C 7), C 7- C 8, H 15 40 0.28 ( C 5- C 6), C 6- C 11, ( C 11- O 12), C 5 41 0.21 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), H 9 42 0.16 ( C 7- C 8), ( C 8- H 9), C 8, H 9 43 0.16 ( C 5- C 6), C 6- C 11, ( C 11- O 12), O 12 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0076 1.0517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.6220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.4297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. O t 1.0517 1.8529 1.0913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6220 --- 0.6540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.4297 --- 0.4373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0913 0.0512 1.4212 0.0000 0.0000 0.0000 1.4312 0.0000 c 0.0000 0.6540 --- 1.3474 0.0000 0.0000 0.0000 1.3607 0.0000 i 0.0000 0.4373 --- 0.0738 0.0000 0.0000 0.0000 0.0705 0.0000 4. C t 0.0000 0.0000 1.4212 0.0726 1.5108 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.3474 --- 1.4515 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0738 --- 0.0593 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.5108 0.0396 1.4189 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4515 --- 1.3350 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0593 --- 0.0839 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4189 0.0799 1.4171 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.3350 --- 1.3235 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0839 --- 0.0936 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4171 0.0463 1.5038 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3235 --- 1.4227 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0936 --- 0.0811 0.0000 8. C t 0.0000 0.0000 1.4312 0.0000 0.0000 0.0000 1.5038 0.0758 0.9738 c 0.0000 0.0000 1.3607 0.0000 0.0000 0.0000 1.4227 --- 0.7221 i 0.0000 0.0000 0.0705 0.0000 0.0000 0.0000 0.0811 --- 0.2517 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9738 0.0102 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7221 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2517 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9639 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7123 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2517 0.0000 0.0000 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0718 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.9421 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.1297 0.0000 0.0000 0.0000 12. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. 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 14. H t 0.0000 0.0000 0.0000 0.0000 0.9709 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7234 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2475 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.9674 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7163 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2511 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7532 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7532 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2216 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 0.9789 0.9747 0.9747 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7435 0.7532 0.7532 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2353 0.2216 0.2216 2. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9674 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7163 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2511 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.9709 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7234 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2475 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 1.0718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2517 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 0.0142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0247 1.9953 0.9083 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 1.2603 0.7380 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.7349 0.1703 0.0000 0.0000 0.0000 0.0000 0.0000 12. O t 0.0000 1.9953 1.9507 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.2603 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.7349 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9083 0.0000 0.0713 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7380 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1703 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0135 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 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 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 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0253 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 0.0253 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 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9800 2.8718 1.1082 7.9752 2. O 2.1430 1.2760 0.8670 7.9917 3. C 3.9437 3.3622 0.5815 7.9899 4. C 3.8994 3.5152 0.3842 7.9440 5. C 3.9006 3.5099 0.3907 7.8803 6. C 3.9077 3.6006 0.3071 7.9752 7. C 3.8848 3.4584 0.4264 7.8623 8. C 3.9088 3.5055 0.4033 7.9693 9. H 0.9738 0.7221 0.2517 1.9680 10. H 0.9639 0.7123 0.2517 1.9563 11. C 3.9753 2.9404 1.0349 8.0000 12. O 1.9953 1.2603 0.7349 7.8919 13. H 0.9083 0.7380 0.1703 1.9592 14. H 0.9709 0.7234 0.2475 1.9688 15. H 0.9674 0.7163 0.2511 1.9614 16. H 0.9789 0.7435 0.2353 1.9577 17. H 0.9747 0.7532 0.2216 2.0000 18. H 0.9747 0.7532 0.2216 2.0000 $NRTSTR STR ! Wgt=16.39%; rhoNL=1.70014; D(0)=0.10123 LONE 2 2 12 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 S 3 4 D 3 8 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 11 12 S 11 13 END END STR ! Wgt=16.25%; rhoNL=1.72568; D(0)=0.10199 LONE 2 2 12 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 D 3 4 S 3 8 S 4 5 S 4 15 D 5 6 S 5 14 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 11 12 S 11 13 END END STR ! Wgt=5.93%; rhoNL=2.09245; D(0)=0.11230 LONE 2 1 8 1 12 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 D 2 3 S 3 4 S 3 8 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 11 12 S 11 13 END END STR ! Wgt=5.55%; rhoNL=2.12244; D(0)=0.11310 LONE 2 1 4 1 12 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 D 2 3 S 3 4 S 3 8 S 4 5 S 4 15 D 5 6 S 5 14 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 11 12 S 11 13 END END STR ! Wgt=4.29%; rhoNL=2.60161; D(0)=0.12521 LONE 2 2 12 3 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 D 3 4 S 3 8 S 4 5 S 4 15 S 5 6 S 5 14 S 6 7 D 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 13 END END STR ! Wgt=4.18%; rhoNL=2.57805; D(0)=0.12465 LONE 2 2 12 3 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 S 3 4 D 3 8 D 4 5 S 4 15 S 5 6 S 5 14 S 6 7 D 6 11 S 7 8 S 7 10 S 8 9 S 11 12 S 11 13 END END STR ! Wgt=3.63%; rhoNL=2.79936; D(0)=0.12988 LONE 2 2 12 1 13 1 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 S 3 4 D 3 8 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 T 11 12 END END STR ! Wgt=3.50%; rhoNL=2.82490; D(0)=0.13047 LONE 2 2 12 1 13 1 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 D 3 4 S 3 8 S 4 5 S 4 15 D 5 6 S 5 14 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 T 11 12 END END STR ! Wgt=3.28%; rhoNL=2.64395; D(0)=0.12623 LONE 2 2 6 1 12 1 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 S 3 4 D 3 8 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 7 8 S 7 10 S 8 9 T 11 12 S 11 13 END END STR ! Wgt=3.14%; rhoNL=2.66949; D(0)=0.12684 LONE 2 2 6 1 12 1 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 D 3 4 S 3 8 S 4 5 S 4 15 D 5 6 S 5 14 S 6 7 D 7 8 S 7 10 S 8 9 T 11 12 S 11 13 END END STR ! Wgt=2.60%; rhoNL=3.03702; D(0)=0.13528 LONE 2 2 7 1 12 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 S 3 4 D 3 8 D 4 5 S 4 15 S 5 6 S 5 14 S 6 7 D 6 11 S 7 8 S 7 10 S 8 9 S 11 12 S 11 13 END END STR ! Wgt=2.52%; rhoNL=3.04212; D(0)=0.13540 LONE 2 2 5 1 12 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 D 3 4 S 3 8 S 4 5 S 4 15 S 5 6 S 5 14 S 6 7 D 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 13 END END STR ! Wgt=2.04%; rhoNL=3.47542; D(0)=0.14471 LONE 2 2 7 1 12 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 D 3 4 S 3 8 S 4 5 S 4 15 D 5 6 S 5 14 D 6 11 D 7 8 S 7 10 S 8 9 D 11 12 END END STR ! Wgt=1.56%; rhoNL=3.38416; D(0)=0.14280 LONE 2 2 3 1 12 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 D 3 8 T 4 5 S 4 15 S 5 6 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 11 12 S 11 13 END END STR ! Wgt=1.50%; rhoNL=3.42366; D(0)=0.14363 LONE 2 2 8 1 12 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 T 3 4 S 4 5 D 5 6 S 5 14 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 11 12 S 11 13 END END STR ! Wgt=1.45%; rhoNL=3.40909; D(0)=0.14333 LONE 2 2 3 1 12 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 D 3 4 S 4 5 S 4 15 D 5 6 S 5 14 S 6 7 S 6 11 T 7 8 S 8 9 D 11 12 S 11 13 END END STR ! Wgt=1.38%; rhoNL=3.61262; D(0)=0.14754 LONE 2 2 11 1 12 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 D 3 4 S 3 8 S 4 15 T 5 6 S 5 14 S 6 7 D 7 8 S 7 10 S 8 9 D 11 12 S 11 13 END END STR ! Wgt=1.35%; rhoNL=3.66071; D(0)=0.14852 LONE 2 2 12 2 14 1 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 D 3 4 S 3 8 S 4 5 S 4 15 T 5 6 S 6 11 D 7 8 S 7 10 S 8 9 D 11 12 S 11 13 END END STR ! Wgt=1.33%; rhoNL=2.95484; D(0)=0.13344 LONE 2 1 12 2 18 1 END BOND D 1 2 S 1 16 S 1 17 S 2 3 S 3 4 D 3 8 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 11 12 S 11 13 END END STR ! Wgt=1.33%; rhoNL=2.95484; D(0)=0.13344 LONE 2 1 12 2 17 1 END BOND D 1 2 S 1 16 S 1 18 S 2 3 S 3 4 D 3 8 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 11 12 S 11 13 END END STR ! Wgt=1.24%; rhoNL=3.28760; D(0)=0.14075 LONE 2 2 4 1 12 2 END BOND S 1 16 S 1 17 S 1 18 D 2 3 D 3 8 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 11 12 S 11 13 END END STR ! Wgt=1.20%; rhoNL=3.29870; D(0)=0.14099 LONE 2 3 12 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 3 4 T 3 8 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 11 S 7 10 S 8 9 D 11 12 S 11 13 END END STR ! Wgt=1.19%; rhoNL=2.98038; D(0)=0.13402 LONE 2 1 12 2 17 1 END BOND D 1 2 S 1 16 S 1 18 S 2 3 D 3 4 S 3 8 S 4 5 S 4 15 D 5 6 S 5 14 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 11 12 S 11 13 END END STR ! Wgt=1.19%; rhoNL=2.98038; D(0)=0.13402 LONE 2 1 12 2 18 1 END BOND D 1 2 S 1 16 S 1 17 S 2 3 D 3 4 S 3 8 S 4 5 S 4 15 D 5 6 S 5 14 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 11 12 S 11 13 END END STR ! Wgt=1.13%; rhoNL=3.40662; D(0)=0.14328 LONE 2 2 6 1 12 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 D 3 4 S 3 8 S 4 5 S 4 15 D 5 6 S 5 14 S 6 11 T 7 8 S 7 10 D 11 12 S 11 13 END END STR ! Wgt=1.13%; rhoNL=3.62537; D(0)=0.14780 LONE 2 2 3 1 12 2 END BOND D 1 2 S 1 17 S 1 18 S 3 4 D 3 8 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 11 12 S 11 13 END END STR ! Wgt=1.08%; rhoNL=3.58741; D(0)=0.14703 LONE 2 2 11 1 12 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 S 3 4 D 3 8 D 4 5 S 4 15 S 5 6 S 5 14 T 6 7 S 7 10 S 8 9 D 11 12 S 11 13 END END STR ! Wgt=1.03%; rhoNL=3.64059; D(0)=0.14811 LONE 2 2 12 2 15 1 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 S 3 4 D 3 8 T 4 5 S 5 14 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 11 12 S 11 13 END END $END NBO analysis completed in 3.99 CPU seconds (4 wall seconds) Maximum scratch memory used by NBO was 53627575 words (409.15 MB) Maximum scratch memory used by G16NBO was 50875 words (0.39 MB) Opening RunExU unformatted file "/scratch/webmo-13362/556529/Gau-15426.EUF" Read unf file /scratch/webmo-13362/556529/Gau-15426.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C8H8O2 4-formylanisole in ethanol NAtoms= 18 NBasis= 166 NBsUse= 166 ICharg= 0 Multip= 1 NE= 72 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 18 LenBuf= 4000 NRI=1 N= 18 Recovered energy= -460.106390164 dipole= -1.803793676214 0.898001260202 -0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C8H8O2\BESSELMAN\30-Dec-2020\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=e thanol) Geom=Connectivity\\C8H8O2 4-formylanisole in ethanol\\0,1\C\O, 1,1.429871452\C,2,1.353769179,1,118.8751376\C,3,1.407600412,2,115.5935 235,1,180.,0\C,4,1.385059225,3,119.8682408,2,180.,0\C,5,1.407188058,4, 120.6910623,3,0.,0\C,6,1.404042777,5,118.9607792,4,0.,0\C,7,1.38909397 4,6,121.0451046,5,0.,0\H,8,1.083408104,7,119.7323976,6,180.,0\H,7,1.08 5900904,8,120.1643323,3,180.,0\C,6,1.467049028,5,120.0030673,4,180.,0\ O,11,1.224463715,6,125.2512584,5,180.,0\H,11,1.111007508,6,114.5522316 ,5,0.,0\H,5,1.087570059,6,119.5870381,7,180.,0\H,4,1.08528612,3,118.64 68335,8,180.,0\H,1,1.090321888,2,105.6442123,3,180.,0\H,1,1.095659654, 2,111.172499,3,-61.24971958,0\H,1,1.095659654,2,111.172499,3,61.249719 58,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-460.1063902\RMSD=4.226e- 09\Dipole=-1.7861898,0.,-0.9325255\Quadrupole=-10.3486038,-0.7218422,1 1.0704459,0.,-0.3986278,0.\PG=CS [SG(C8H6O2),X(H2)]\\@ The archive entry for this job was punched. THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 3 minutes 52.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 30 04:57:03 2020.