Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/514262/Gau-5263.inp" -scrdir="/scratch/webmo-13362/514262/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5264. 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 31-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ------------------------------- C6H12O2 n-butyl acetate (180°) ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 4 D2 0 C 5 B5 4 A4 3 D3 0 C 4 B6 3 A5 6 D4 0 C 2 B7 1 A6 3 D5 0 H 8 B8 2 A7 7 D6 0 H 8 B9 2 A8 9 D7 0 H 8 B10 2 A9 9 D8 0 H 4 B11 3 A10 7 D9 0 H 4 B12 3 A11 7 D10 0 H 7 B13 4 A12 6 D11 0 H 7 B14 4 A13 6 D12 0 H 6 B15 5 A14 7 D13 0 H 6 B16 5 A15 7 D14 0 H 5 B17 6 A16 17 D15 0 H 5 B18 6 A17 18 D16 0 H 5 B19 6 A18 18 D17 0 Variables: B1 1.20689 B2 1.36139 B3 1.43805 B4 7.13258 B5 1.53206 B6 1.52249 B7 1.51745 B8 1.08996 B9 1.09577 B10 1.09577 B11 1.09805 B12 1.09805 B13 1.09737 B14 1.09737 B15 1.0993 B16 1.0993 B17 1.09556 B18 1.09654 B19 1.09654 A1 118.66908 A2 121.91643 A3 38.70674 A4 21.17094 A5 107.44554 A6 123.37682 A7 108.07018 A8 111.4063 A9 111.4063 A10 110.10613 A11 110.10613 A12 108.60144 A13 108.60144 A14 109.3935 A15 109.3935 A16 111.25062 A17 111.15156 A18 111.15156 D1 180. D2 0. D3 180. D4 0. D5 180. D6 180. D7 120.01493 D8 -120.01493 D9 -120.46248 D10 120.46248 D11 -122.22518 D12 122.22518 D13 122.05478 D14 -122.05478 D15 57.94522 D16 120.09703 D17 -120.09703 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.206893 3 8 0 1.194494 0.000000 1.860021 4 6 0 1.275955 0.000000 3.295760 5 6 0 4.460249 0.000000 5.565959 6 6 0 2.975761 0.000000 5.187140 7 6 0 2.751942 0.000000 3.669192 8 6 0 -1.267180 0.000000 2.041708 9 1 0 -2.119560 0.000000 1.362407 10 1 0 -1.320404 -0.883371 2.687884 11 1 0 -1.320404 0.883371 2.687884 12 1 0 0.775421 -0.888792 3.702230 13 1 0 0.775421 0.888792 3.702230 14 1 0 3.227323 0.879834 3.217390 15 1 0 3.227323 -0.879834 3.217390 16 1 0 2.485995 -0.878834 5.630120 17 1 0 2.485995 0.878834 5.630120 18 1 0 4.592533 -0.000000 6.653503 19 1 0 4.970438 -0.884788 5.166885 20 1 0 4.970438 0.884788 5.166885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206893 0.000000 3 O 2.210542 1.361394 0.000000 4 C 3.534133 2.447739 1.438048 0.000000 5 C 7.132582 6.236608 4.939548 3.910695 0.000000 6 C 5.980098 4.969660 3.773940 2.542962 1.532061 7 C 4.586519 3.692710 2.387204 1.522495 2.552653 8 C 2.402981 1.517453 2.468370 2.835521 6.724863 9 H 2.519660 2.125257 3.351205 3.907349 7.807928 10 H 3.122264 2.171899 2.791131 2.809081 6.517638 11 H 3.122264 2.171899 2.791131 2.809081 6.517638 12 H 3.885581 2.760062 2.087895 1.098045 4.223907 13 H 3.885581 2.760062 2.087895 1.098045 4.223907 14 H 4.641262 3.902796 2.597874 2.141982 2.794637 15 H 4.641262 3.902796 2.597874 2.141982 2.794637 16 H 6.216975 5.149511 4.080927 2.772325 2.161977 17 H 6.216975 5.149511 4.080927 2.772325 2.161977 18 H 8.084582 7.124389 5.875724 4.719547 1.095560 19 H 7.223905 6.416358 5.096661 4.234757 1.096541 20 H 7.223905 6.416358 5.096661 4.234757 1.096541 6 7 8 9 10 6 C 0.000000 7 C 1.534359 0.000000 8 C 5.281693 4.336133 0.000000 9 H 6.371097 5.390064 1.089955 0.000000 10 H 5.048134 4.281041 1.095774 1.782101 0.000000 11 H 5.048134 4.281041 1.095774 1.782101 1.766742 12 H 2.799357 2.167412 2.778400 3.826963 2.328393 13 H 2.799357 2.167412 2.778400 3.826963 2.926080 14 H 2.171936 1.097370 4.728307 5.727497 4.906229 15 H 2.171936 1.097370 4.728307 5.727497 4.578450 16 H 1.099296 2.165252 5.266438 6.340100 4.810972 17 H 1.099296 2.165252 5.266438 6.340100 5.123553 18 H 2.182699 3.506264 7.456868 8.546806 7.174211 19 H 2.182201 2.819159 7.032600 8.094750 6.761668 20 H 2.182201 2.819159 7.032600 8.094750 6.989029 11 12 13 14 15 11 H 0.000000 12 H 2.926080 0.000000 13 H 2.328393 1.777584 0.000000 14 H 4.578450 3.061850 2.499394 0.000000 15 H 4.906229 2.499394 3.061850 1.759668 0.000000 16 H 5.123553 2.577386 3.125272 3.076320 2.524051 17 H 4.810972 3.125272 2.577386 2.524051 3.076320 18 H 7.174211 4.906149 4.906149 3.800629 3.800629 19 H 6.989029 4.443354 4.784241 3.154818 2.615150 20 H 6.761668 4.784241 4.443354 2.615150 3.154818 16 17 18 19 20 16 H 0.000000 17 H 1.757668 0.000000 18 H 2.501432 2.501432 0.000000 19 H 2.527267 3.081786 1.770790 0.000000 20 H 3.081786 2.527267 1.770790 1.769576 0.000000 Stoichiometry C6H12O2 Framework group CS[SG(C6H2O2),X(H10)] 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 8 0 -2.709775 -1.886392 0.000000 2 6 0 -2.126533 -0.829784 0.000000 3 8 0 -0.765150 -0.835234 0.000000 4 6 0 0.000000 0.382356 0.000000 5 6 0 3.884872 0.831027 -0.000000 6 6 0 2.402167 1.216771 -0.000000 7 6 0 1.472658 -0.003996 -0.000000 8 6 0 -2.832489 0.513454 0.000000 9 1 0 -3.907007 0.330661 0.000000 10 1 0 -2.566815 1.104887 0.883371 11 1 0 -2.566815 1.104887 -0.883371 12 1 0 -0.241775 0.980099 0.888792 13 1 0 -0.241775 0.980099 -0.888792 14 1 0 1.670506 -0.629271 -0.879834 15 1 0 1.670506 -0.629271 0.879834 16 1 0 2.187463 1.841274 0.878834 17 1 0 2.187463 1.841274 -0.878834 18 1 0 4.526248 1.719220 -0.000000 19 1 0 4.138675 0.235093 0.884788 20 1 0 4.138675 0.235093 -0.884788 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6427852 0.7083976 0.6531381 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 0.5484671660D+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 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 102 symmetry adapted cartesian basis functions of A' symmetry. There are 42 symmetry adapted cartesian basis functions of A" symmetry. There are 102 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9777613306 Hartrees. NAtoms= 20 NActive= 20 NUniq= 15 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 102 42 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=82656483. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.322862752 A.U. after 14 cycles NFock= 14 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18368 -19.12383 -10.31278 -10.25219 -10.20170 Alpha occ. eigenvalues -- -10.19485 -10.19270 -10.18241 -1.08941 -1.00920 Alpha occ. eigenvalues -- -0.80860 -0.75163 -0.73842 -0.65301 -0.59428 Alpha occ. eigenvalues -- -0.56708 -0.50589 -0.50022 -0.46432 -0.46200 Alpha occ. eigenvalues -- -0.43283 -0.42837 -0.41116 -0.39807 -0.38784 Alpha occ. eigenvalues -- -0.36836 -0.35836 -0.34728 -0.33869 -0.33592 Alpha occ. eigenvalues -- -0.28854 -0.26138 Alpha virt. eigenvalues -- 0.01693 0.07182 0.08551 0.10597 0.11846 Alpha virt. eigenvalues -- 0.13618 0.14260 0.14262 0.15393 0.16840 Alpha virt. eigenvalues -- 0.18271 0.18892 0.19327 0.20161 0.23174 Alpha virt. eigenvalues -- 0.23727 0.24990 0.26382 0.33853 0.34871 Alpha virt. eigenvalues -- 0.47468 0.48382 0.51682 0.52137 0.54020 Alpha virt. eigenvalues -- 0.55349 0.56354 0.58554 0.59652 0.62764 Alpha virt. eigenvalues -- 0.63027 0.68124 0.68305 0.68476 0.71127 Alpha virt. eigenvalues -- 0.74999 0.79124 0.81050 0.82012 0.84396 Alpha virt. eigenvalues -- 0.85755 0.86906 0.89220 0.89794 0.90828 Alpha virt. eigenvalues -- 0.91134 0.92542 0.93753 0.95497 0.96492 Alpha virt. eigenvalues -- 0.98119 0.98988 1.01789 1.05294 1.08586 Alpha virt. eigenvalues -- 1.12747 1.20949 1.26084 1.34135 1.36001 Alpha virt. eigenvalues -- 1.40180 1.42317 1.43623 1.46987 1.51220 Alpha virt. eigenvalues -- 1.56757 1.63339 1.66800 1.71227 1.76818 Alpha virt. eigenvalues -- 1.77418 1.80083 1.80404 1.88322 1.89336 Alpha virt. eigenvalues -- 1.90096 1.91099 1.94049 1.96107 1.97107 Alpha virt. eigenvalues -- 2.01194 2.01634 2.02949 2.11411 2.13656 Alpha virt. eigenvalues -- 2.17300 2.21366 2.24320 2.26529 2.27708 Alpha virt. eigenvalues -- 2.35761 2.36684 2.39576 2.42899 2.54310 Alpha virt. eigenvalues -- 2.55991 2.62097 2.64825 2.68520 2.73148 Alpha virt. eigenvalues -- 2.78187 2.92584 3.01330 3.17396 3.97169 Alpha virt. eigenvalues -- 4.09802 4.14524 4.17803 4.27333 4.37534 Alpha virt. eigenvalues -- 4.45956 4.52435 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18368 -19.12383 -10.31278 -10.25219 -10.20170 1 1 O 1S -0.00005 0.99270 -0.00009 -0.00007 -0.00001 2 2S -0.00002 0.02552 0.00070 -0.00032 -0.00008 3 2PX -0.00004 0.00059 0.00007 0.00002 -0.00003 4 2PY 0.00003 0.00106 -0.00003 -0.00001 -0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00062 0.01519 -0.00489 0.00214 0.00002 7 3PX 0.00042 0.00102 -0.00197 0.00023 0.00047 8 3PY -0.00007 0.00173 -0.00170 0.00047 -0.00028 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00013 -0.00812 0.00019 -0.00022 0.00008 11 4YY -0.00008 -0.00778 0.00018 -0.00016 -0.00004 12 4ZZ 0.00000 -0.00829 0.00055 -0.00019 -0.00012 13 4XY 0.00001 0.00032 -0.00035 0.00003 0.00004 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 C 1S -0.00001 -0.00001 0.99297 0.00002 -0.00117 17 2S 0.00026 0.00039 0.04826 -0.00033 -0.00031 18 2PX 0.00047 0.00006 0.00074 -0.00001 0.00010 19 2PY 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0.00000 0.00000 0.00000 0.00000 40 4XX -0.00841 -0.00008 -0.00070 -0.00031 0.00009 41 4YY -0.00844 -0.00007 0.00029 -0.00071 -0.00006 42 4ZZ -0.00833 -0.00001 0.00038 0.00001 -0.00009 43 4XY -0.00003 -0.00007 -0.00008 -0.00034 0.00002 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 0.00002 0.00003 -0.00014 0.99306 0.00001 47 2S 0.00018 0.00012 -0.00036 0.04950 -0.00023 48 2PX -0.00017 -0.00008 0.00019 -0.00056 0.00016 49 2PY -0.00037 -0.00007 0.00017 -0.00063 -0.00013 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00191 -0.00040 0.00059 -0.01726 0.00127 52 3PX 0.00036 0.00061 -0.00144 -0.00084 -0.00178 53 3PY 0.00082 0.00013 -0.00024 0.00004 0.00028 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00013 0.00002 0.00004 -0.00889 -0.00014 56 4YY 0.00036 0.00009 -0.00011 -0.00868 -0.00006 57 4ZZ 0.00002 0.00005 -0.00008 -0.00880 -0.00008 58 4XY 0.00016 -0.00001 0.00010 0.00015 0.00008 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 -0.00001 -0.00006 -0.00003 62 2S 0.00001 0.00002 -0.00006 -0.00018 -0.00006 63 2PX -0.00002 0.00001 -0.00004 0.00002 -0.00001 64 2PY -0.00000 -0.00000 -0.00001 0.00003 0.00001 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00006 -0.00019 0.00064 0.00106 0.00039 67 3PX 0.00003 0.00008 -0.00021 -0.00060 -0.00019 68 3PY -0.00004 -0.00002 0.00010 -0.00021 -0.00004 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00001 -0.00001 0.00002 0.00000 0.00001 71 4YY -0.00000 0.00001 -0.00002 -0.00008 -0.00002 72 4ZZ 0.00002 0.00001 -0.00001 -0.00006 -0.00001 73 4XY 0.00001 0.00000 -0.00000 0.00000 -0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00003 -0.00000 0.00002 -0.00007 0.00005 77 2S 0.00013 -0.00001 0.00011 -0.00014 0.00005 78 2PX -0.00001 -0.00003 0.00009 0.00011 0.00004 79 2PY 0.00001 -0.00000 0.00001 -0.00003 0.00001 80 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-0.00001 140 2S -0.00004 0.00001 -0.00009 0.00016 0.00002 141 19 H 1S -0.00000 0.00001 -0.00001 -0.00007 -0.00002 142 2S 0.00000 0.00000 -0.00002 -0.00007 -0.00002 143 20 H 1S -0.00000 0.00001 -0.00001 -0.00007 -0.00002 144 2S 0.00000 0.00000 -0.00002 -0.00007 -0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -10.19485 -10.19270 -10.18241 -1.08941 -1.00920 1 1 O 1S -0.00001 -0.00002 -0.00001 -0.09672 -0.16917 2 2S -0.00002 -0.00007 -0.00003 0.20868 0.36469 3 2PX 0.00000 -0.00001 0.00000 0.05257 0.05904 4 2PY -0.00001 -0.00001 -0.00000 0.07842 0.12316 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00011 0.00040 0.00020 0.19345 0.35787 7 3PX -0.00002 0.00007 0.00001 0.02606 0.01813 8 3PY 0.00004 0.00010 0.00006 0.02619 0.04284 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00001 -0.00004 -0.00002 -0.00077 -0.00735 11 4YY -0.00001 -0.00003 -0.00001 0.00315 0.00409 12 4ZZ -0.00002 -0.00005 -0.00002 -0.00374 -0.00702 13 4XY 0.00000 0.00001 0.00000 0.00861 0.00706 14 4XZ 0.00000 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-0.00000 -0.00000 -0.00000 0.00000 116 117 118 119 120 116 4YY 0.00079 117 4ZZ 0.00003 0.00109 118 4XY 0.00000 -0.00000 0.00076 119 4XZ -0.00000 -0.00000 -0.00000 0.00039 120 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00119 121 9 H 1S -0.00089 -0.00077 0.00046 0.00000 -0.00000 122 2S -0.00180 -0.00172 0.00008 0.00000 -0.00000 123 10 H 1S -0.00022 0.00266 0.00034 0.00071 0.00276 124 2S 0.00001 0.00240 0.00006 0.00014 0.00059 125 11 H 1S -0.00022 0.00266 0.00034 0.00071 0.00276 126 2S 0.00001 0.00240 0.00006 0.00014 0.00059 127 12 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 129 13 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 131 14 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 132 2S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 133 15 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 134 2S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 135 16 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 136 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 137 17 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 138 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 143 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 144 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 121 122 123 124 125 121 9 H 1S 0.20925 122 2S 0.09165 0.11058 123 10 H 1S -0.00039 -0.00457 0.21009 124 2S -0.00571 -0.01071 0.10042 0.12648 125 11 H 1S -0.00039 -0.00457 -0.00035 -0.00591 0.21009 126 2S -0.00571 -0.01071 -0.00591 -0.01600 0.10042 127 12 H 1S 0.00000 0.00001 -0.00001 0.00018 -0.00000 128 2S -0.00000 -0.00003 0.00035 0.00197 -0.00007 129 13 H 1S 0.00000 0.00001 -0.00000 -0.00003 -0.00001 130 2S -0.00000 -0.00003 -0.00007 -0.00023 0.00035 131 14 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 133 15 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 134 2S 0.00000 0.00000 -0.00000 0.00000 -0.00000 135 16 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 136 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 139 18 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 140 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 143 20 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 144 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 126 127 128 129 130 126 2S 0.12648 127 12 H 1S -0.00003 0.21977 128 2S -0.00023 0.11601 0.17146 129 13 H 1S 0.00018 -0.00061 -0.00992 0.21977 130 2S 0.00197 -0.00992 -0.03237 0.11601 0.17146 131 14 H 1S -0.00000 0.00000 0.00042 -0.00001 -0.00081 132 2S 0.00000 0.00045 0.00525 -0.00088 -0.00540 133 15 H 1S 0.00000 -0.00001 -0.00081 0.00000 0.00042 134 2S -0.00000 -0.00088 -0.00540 0.00045 0.00525 135 16 H 1S 0.00000 -0.00000 0.00043 0.00000 -0.00002 136 2S 0.00000 0.00037 0.00435 -0.00002 -0.00056 137 17 H 1S -0.00000 0.00000 -0.00002 -0.00000 0.00043 138 2S -0.00000 -0.00002 -0.00056 0.00037 0.00435 139 18 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 142 2S -0.00000 0.00000 0.00000 -0.00000 0.00001 143 20 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 144 2S 0.00000 -0.00000 0.00001 0.00000 0.00000 131 132 133 134 135 131 14 H 1S 0.21346 132 2S 0.10803 0.14957 133 15 H 1S -0.00047 -0.00714 0.21346 134 2S -0.00714 -0.02177 0.10803 0.14957 135 16 H 1S 0.00000 0.00040 -0.00001 -0.00064 0.21491 136 2S 0.00042 0.00475 -0.00065 -0.00393 0.11527 137 17 H 1S -0.00001 -0.00064 0.00000 0.00040 -0.00050 138 2S -0.00065 -0.00393 0.00042 0.00475 -0.00789 139 18 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00001 140 2S 0.00001 -0.00002 0.00001 -0.00002 -0.00044 141 19 H 1S -0.00000 -0.00002 -0.00000 0.00036 -0.00001 142 2S -0.00002 -0.00034 0.00036 0.00370 -0.00059 143 20 H 1S -0.00000 0.00036 -0.00000 -0.00002 0.00000 144 2S 0.00036 0.00370 -0.00002 -0.00034 0.00040 136 137 138 139 140 136 2S 0.16258 137 17 H 1S -0.00789 0.21491 138 2S -0.02420 0.11527 0.16258 139 18 H 1S -0.00047 -0.00001 -0.00047 0.21187 140 2S -0.00184 -0.00044 -0.00184 0.10843 0.14169 141 19 H 1S -0.00059 0.00000 0.00038 -0.00042 -0.00633 142 2S -0.00328 0.00040 0.00437 -0.00636 -0.01742 143 20 H 1S 0.00038 -0.00001 -0.00059 -0.00042 -0.00633 144 2S 0.00437 -0.00059 -0.00328 -0.00636 -0.01742 141 142 143 144 141 19 H 1S 0.21158 142 2S 0.10801 0.14235 143 20 H 1S -0.00043 -0.00652 0.21158 144 2S -0.00652 -0.01845 0.10801 0.14235 Gross orbital populations: 1 1 1 O 1S 1.99251 2 2S 0.90719 3 2PX 1.06573 4 2PY 0.97434 5 2PZ 0.83738 6 3S 1.02352 7 3PX 0.61599 8 3PY 0.47280 9 3PZ 0.55368 10 4XX -0.01115 11 4YY -0.00348 12 4ZZ -0.00863 13 4XY 0.00846 14 4XZ 0.00247 15 4YZ 0.00845 16 2 C 1S 1.99205 17 2S 0.72903 18 2PX 0.65017 19 2PY 0.76740 20 2PZ 0.50796 21 3S 0.28050 22 3PX 0.05992 23 3PY 0.07100 24 3PZ 0.27735 25 4XX 0.01719 26 4YY 0.01815 27 4ZZ -0.02940 28 4XY 0.03495 29 4XZ 0.01774 30 4YZ 0.01438 31 3 O 1S 1.99228 32 2S 0.89768 33 2PX 0.87712 34 2PY 0.96538 35 2PZ 1.08006 36 3S 0.99539 37 3PX 0.41925 38 3PY 0.52499 39 3PZ 0.67662 40 4XX 0.01209 41 4YY -0.00102 42 4ZZ -0.01406 43 4XY 0.00624 44 4XZ 0.00431 45 4YZ 0.00322 46 4 C 1S 1.99205 47 2S 0.69498 48 2PX 0.68557 49 2PY 0.60943 50 2PZ 0.74970 51 3S 0.52496 52 3PX 0.22632 53 3PY 0.19021 54 3PZ 0.31399 55 4XX -0.00174 56 4YY 0.00235 57 4ZZ 0.00597 58 4XY 0.01630 59 4XZ 0.00662 60 4YZ 0.01857 61 5 C 1S 1.99188 62 2S 0.67709 63 2PX 0.69044 64 2PY 0.71453 65 2PZ 0.71640 66 3S 0.63632 67 3PX 0.28461 68 3PY 0.34559 69 3PZ 0.35656 70 4XX -0.00238 71 4YY 0.00194 72 4ZZ 0.00500 73 4XY 0.00934 74 4XZ 0.00426 75 4YZ 0.00941 76 6 C 1S 1.99208 77 2S 0.67884 78 2PX 0.68928 79 2PY 0.69472 80 2PZ 0.71687 81 3S 0.59711 82 3PX 0.25350 83 3PY 0.28493 84 3PZ 0.32778 85 4XX -0.00316 86 4YY -0.00293 87 4ZZ 0.00489 88 4XY 0.00884 89 4XZ 0.00455 90 4YZ 0.01327 91 7 C 1S 1.99211 92 2S 0.68162 93 2PX 0.68434 94 2PY 0.70351 95 2PZ 0.72636 96 3S 0.59898 97 3PX 0.22512 98 3PY 0.27507 99 3PZ 0.35531 100 4XX -0.00313 101 4YY -0.00224 102 4ZZ 0.00581 103 4XY 0.00691 104 4XZ 0.00407 105 4YZ 0.01333 106 8 C 1S 1.99193 107 2S 0.67715 108 2PX 0.72813 109 2PY 0.70554 110 2PZ 0.71848 111 3S 0.65932 112 3PX 0.36730 113 3PY 0.31619 114 3PZ 0.36233 115 4XX 0.00610 116 4YY -0.00194 117 4ZZ 0.00562 118 4XY 0.00604 119 4XZ 0.00244 120 4YZ 0.00899 121 9 H 1S 0.52100 122 2S 0.28573 123 10 H 1S 0.52100 124 2S 0.30349 125 11 H 1S 0.52100 126 2S 0.30349 127 12 H 1S 0.53661 128 2S 0.32315 129 13 H 1S 0.53661 130 2S 0.32315 131 14 H 1S 0.52821 132 2S 0.31773 133 15 H 1S 0.52821 134 2S 0.31773 135 16 H 1S 0.53099 136 2S 0.33421 137 17 H 1S 0.53099 138 2S 0.33421 139 18 H 1S 0.52671 140 2S 0.32651 141 19 H 1S 0.52643 142 2S 0.32579 143 20 H 1S 0.52643 144 2S 0.32579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.977156 0.624487 -0.082619 0.003208 -0.000000 0.000000 2 C 0.624487 4.299856 0.254292 -0.011186 0.000000 -0.000063 3 O -0.082619 0.254292 8.275840 0.185641 -0.000037 0.002475 4 C 0.003208 -0.011186 0.185641 4.873514 0.003317 -0.036130 5 C -0.000000 0.000000 -0.000037 0.003317 5.050804 0.375973 6 C 0.000000 -0.000063 0.002475 -0.036130 0.375973 4.975144 7 C -0.000076 0.002135 -0.040110 0.389202 -0.040327 0.359874 8 C -0.090377 0.310533 -0.101250 -0.006705 -0.000000 0.000042 9 H 0.005329 -0.018882 0.002998 0.000418 0.000000 -0.000000 10 H 0.001164 -0.019548 0.001871 -0.000778 0.000000 -0.000003 11 H 0.001164 -0.019548 0.001871 -0.000778 0.000000 -0.000003 12 H -0.000069 -0.006804 -0.033557 0.358993 -0.000069 -0.000432 13 H -0.000069 -0.006804 -0.033557 0.358993 -0.000069 -0.000432 14 H -0.000012 -0.000040 0.002849 -0.037120 -0.003060 -0.035252 15 H -0.000012 -0.000040 0.002849 -0.037120 -0.003060 -0.035252 16 H -0.000000 0.000001 -0.000014 -0.004084 -0.037335 0.376278 17 H -0.000000 0.000001 -0.000014 -0.004084 -0.037335 0.376278 18 H 0.000000 -0.000000 0.000000 -0.000126 0.373693 -0.028083 19 H 0.000000 0.000000 -0.000001 0.000043 0.379241 -0.034920 20 H 0.000000 0.000000 -0.000001 0.000043 0.379241 -0.034920 7 8 9 10 11 12 1 O -0.000076 -0.090377 0.005329 0.001164 0.001164 -0.000069 2 C 0.002135 0.310533 -0.018882 -0.019548 -0.019548 -0.006804 3 O -0.040110 -0.101250 0.002998 0.001871 0.001871 -0.033557 4 C 0.389202 -0.006705 0.000418 -0.000778 -0.000778 0.358993 5 C -0.040327 -0.000000 0.000000 0.000000 0.000000 -0.000069 6 C 0.359874 0.000042 -0.000000 -0.000003 -0.000003 -0.000432 7 C 5.011490 -0.000013 -0.000008 0.000069 0.000069 -0.037716 8 C -0.000013 5.374909 0.356556 0.351697 0.351697 0.003254 9 H -0.000008 0.356556 0.503120 -0.021377 -0.021377 -0.000024 10 H 0.000069 0.351697 -0.021377 0.537413 -0.028179 0.002502 11 H 0.000069 0.351697 -0.021377 -0.028179 0.537413 -0.000337 12 H -0.037716 0.003254 -0.000024 0.002502 -0.000337 0.623254 13 H -0.037716 0.003254 -0.000024 -0.000337 0.002502 -0.052812 14 H 0.372574 0.000023 0.000000 -0.000001 0.000000 0.006114 15 H 0.372574 0.000023 0.000000 0.000000 -0.000001 -0.007089 16 H -0.039998 -0.000002 0.000000 -0.000004 0.000001 0.005147 17 H -0.039998 -0.000002 0.000000 0.000001 -0.000004 -0.000604 18 H 0.003906 0.000000 -0.000000 -0.000000 -0.000000 0.000004 19 H -0.004378 -0.000000 0.000000 0.000000 -0.000000 0.000003 20 H -0.004378 -0.000000 0.000000 -0.000000 0.000000 0.000005 13 14 15 16 17 18 1 O -0.000069 -0.000012 -0.000012 -0.000000 -0.000000 0.000000 2 C -0.006804 -0.000040 -0.000040 0.000001 0.000001 -0.000000 3 O -0.033557 0.002849 0.002849 -0.000014 -0.000014 0.000000 4 C 0.358993 -0.037120 -0.037120 -0.004084 -0.004084 -0.000126 5 C -0.000069 -0.003060 -0.003060 -0.037335 -0.037335 0.373693 6 C -0.000432 -0.035252 -0.035252 0.376278 0.376278 -0.028083 7 C -0.037716 0.372574 0.372574 -0.039998 -0.039998 0.003906 8 C 0.003254 0.000023 0.000023 -0.000002 -0.000002 0.000000 9 H -0.000024 0.000000 0.000000 0.000000 0.000000 -0.000000 10 H -0.000337 -0.000001 0.000000 -0.000004 0.000001 -0.000000 11 H 0.002502 0.000000 -0.000001 0.000001 -0.000004 -0.000000 12 H -0.052812 0.006114 -0.007089 0.005147 -0.000604 0.000004 13 H 0.623254 -0.007089 0.006114 -0.000604 0.005147 0.000004 14 H -0.007089 0.579093 -0.036523 0.005572 -0.005225 -0.000013 15 H 0.006114 -0.036523 0.579093 -0.005225 0.005572 -0.000013 16 H -0.000604 0.005572 -0.005225 0.608031 -0.040481 -0.002758 17 H 0.005147 -0.005225 0.005572 -0.040481 0.608031 -0.002758 18 H 0.000004 -0.000013 -0.000013 -0.002758 -0.002758 0.570426 19 H 0.000005 -0.000373 0.004417 -0.004468 0.005150 -0.030530 20 H 0.000003 0.004417 -0.000373 0.005150 -0.004468 -0.030530 19 20 1 O 0.000000 0.000000 2 C 0.000000 0.000000 3 O -0.000001 -0.000001 4 C 0.000043 0.000043 5 C 0.379241 0.379241 6 C -0.034920 -0.034920 7 C -0.004378 -0.004378 8 C -0.000000 -0.000000 9 H 0.000000 0.000000 10 H 0.000000 -0.000000 11 H -0.000000 0.000000 12 H 0.000003 0.000005 13 H 0.000005 0.000003 14 H -0.000373 0.004417 15 H 0.004417 -0.000373 16 H -0.004468 0.005150 17 H 0.005150 -0.004468 18 H -0.030530 -0.030530 19 H 0.569949 -0.031919 20 H -0.031919 0.569949 Mulliken charges: 1 1 O -0.439272 2 C 0.591609 3 O -0.439528 4 C -0.035261 5 C -0.440976 6 C -0.260572 7 C -0.267176 8 C -0.553638 9 H 0.193269 10 H 0.175508 11 H 0.175508 12 H 0.140236 13 H 0.140236 14 H 0.154065 15 H 0.154065 16 H 0.134793 17 H 0.134793 18 H 0.146779 19 H 0.147780 20 H 0.147780 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.439272 2 C 0.591609 3 O -0.439528 4 C 0.245212 5 C 0.001363 6 C 0.009014 7 C 0.040954 8 C -0.009353 Electronic spatial extent (au): = 1730.3071 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7508 Y= 4.0890 Z= 0.0000 Tot= 4.4480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.8500 YY= -56.6388 ZZ= -48.1904 XY= -8.4941 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3764 YY= -4.4124 ZZ= 4.0360 XY= -8.4941 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.8196 YYY= 4.6279 ZZZ= 0.0000 XYY= 13.5947 XXY= 20.9140 XXZ= 0.0000 XZZ= -5.3240 YZZ= -2.9928 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1853.3651 YYYY= -380.7984 ZZZZ= -79.1437 XXXY= -270.4085 XXXZ= 0.0000 YYYX= -241.5355 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -408.2390 XXZZ= -312.9327 YYZZ= -69.4995 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -71.7525 N-N= 3.749777613306D+02 E-N=-1.649505998663D+03 KE= 3.827185928336D+02 Symmetry A' KE= 3.644802304438D+02 Symmetry A" KE= 1.823836238979D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.183680 29.024230 2 O -19.123833 29.027003 3 O -10.312783 15.887594 4 O -10.252190 15.886947 5 O -10.201702 15.881135 6 O -10.194848 15.885115 7 O -10.192696 15.884600 8 O -10.182410 15.882662 9 O -1.089410 2.494898 10 O -1.009204 2.740933 11 O -0.808596 1.403618 12 O -0.751631 1.503089 13 O -0.738420 1.481932 14 O -0.653007 1.596796 15 O -0.594277 1.223607 16 O -0.567076 1.827822 17 O -0.505887 1.028858 18 O -0.500218 1.544684 19 O -0.464317 1.040783 20 O -0.461997 1.599119 21 O -0.432835 1.041114 22 O -0.428367 1.197241 23 O -0.411157 1.838872 24 O -0.398068 1.193860 25 O -0.387845 1.391667 26 O -0.368357 1.279158 27 O -0.358365 1.656078 28 O -0.347277 1.217942 29 O -0.338691 1.061056 30 O -0.335921 1.976231 31 O -0.288540 2.276546 32 O -0.261380 2.384107 33 V 0.016929 2.078755 34 V 0.071819 0.928939 35 V 0.085507 1.086636 36 V 0.105967 0.880693 37 V 0.118457 1.592773 38 V 0.136180 0.931862 39 V 0.142603 0.930582 40 V 0.142619 1.182008 41 V 0.153933 1.314366 42 V 0.168401 1.113733 43 V 0.182714 0.910629 44 V 0.188919 0.987418 45 V 0.193275 1.409954 46 V 0.201612 1.921255 47 V 0.231742 1.298058 48 V 0.237274 1.434190 49 V 0.249900 1.689219 50 V 0.263823 1.846739 51 V 0.338534 1.997148 52 V 0.348708 2.071300 53 V 0.474678 1.733349 54 V 0.483822 2.181797 55 V 0.516816 1.843401 56 V 0.521369 1.794397 57 V 0.540203 1.599960 58 V 0.553487 1.953853 59 V 0.563544 1.705841 60 V 0.585538 2.378134 61 V 0.596523 2.724884 62 V 0.627637 1.898001 63 V 0.630268 2.485169 64 V 0.681242 2.041262 65 V 0.683054 2.647726 66 V 0.684758 3.147486 67 V 0.711265 2.406115 68 V 0.749990 2.372639 69 V 0.791241 2.756170 70 V 0.810503 2.358232 71 V 0.820125 2.580948 72 V 0.843958 2.604146 73 V 0.857549 2.591131 74 V 0.869060 2.575641 75 V 0.892198 2.609930 76 V 0.897939 2.520845 77 V 0.908282 2.515889 78 V 0.911341 2.520339 79 V 0.925420 2.476459 80 V 0.937528 2.705368 81 V 0.954969 2.534682 82 V 0.964918 2.583235 83 V 0.981190 2.901306 84 V 0.989885 2.555722 85 V 1.017891 2.356698 86 V 1.052938 3.103649 87 V 1.085859 3.130044 88 V 1.127471 2.908449 89 V 1.209493 2.829361 90 V 1.260840 2.532097 91 V 1.341351 2.441836 92 V 1.360011 2.518246 93 V 1.401805 2.524278 94 V 1.423170 2.624794 95 V 1.436233 2.595088 96 V 1.469872 2.609621 97 V 1.512202 2.738469 98 V 1.567567 2.831599 99 V 1.633386 2.814597 100 V 1.667998 3.128446 101 V 1.712271 3.218409 102 V 1.768183 2.917025 103 V 1.774178 3.025197 104 V 1.800830 3.264349 105 V 1.804039 2.846900 106 V 1.883224 3.118486 107 V 1.893360 3.200371 108 V 1.900959 3.107628 109 V 1.910986 3.348003 110 V 1.940493 3.324695 111 V 1.961072 3.212834 112 V 1.971065 3.468476 113 V 2.011936 3.408793 114 V 2.016340 3.278964 115 V 2.029493 3.497312 116 V 2.114110 3.776264 117 V 2.136558 3.419842 118 V 2.173003 3.511935 119 V 2.213662 3.709971 120 V 2.243195 3.611748 121 V 2.265294 3.750808 122 V 2.277084 3.613970 123 V 2.357608 3.721867 124 V 2.366839 3.839578 125 V 2.395764 3.754093 126 V 2.428992 3.996960 127 V 2.543100 3.862918 128 V 2.559915 4.180213 129 V 2.620966 4.267186 130 V 2.648248 3.892859 131 V 2.685200 4.913817 132 V 2.731483 4.418427 133 V 2.781870 4.375463 134 V 2.925841 4.696210 135 V 3.013297 5.131401 136 V 3.173963 4.874880 137 V 3.971694 10.506950 138 V 4.098023 10.565840 139 V 4.145236 10.523623 140 V 4.178033 10.528419 141 V 4.273329 10.396482 142 V 4.375337 10.434811 143 V 4.459563 10.378628 144 V 4.524353 10.413038 Total kinetic energy from orbitals= 3.827185928336D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/514262/Gau-5264.EIn" output file "/scratch/webmo-13362/514262/Gau-5264.EOu" message file "/scratch/webmo-13362/514262/Gau-5264.EMs" fchk file "/scratch/webmo-13362/514262/Gau-5264.EFC" mat. el file "/scratch/webmo-13362/514262/Gau-5264.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/514262/Gau-5264.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 136 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 136 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 136 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 20 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 38 to matrix element file. Write BOND TYPES from file 0 offset 0 length 38 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 20 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 20 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 80 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 20 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 20 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 20 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 20 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 20 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 20 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 20 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 60 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 60 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 10440 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 10440 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 10440 length 10440 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 10440 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 20736 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 31320 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 144 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 20736 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 10440 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 10440 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 10440 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 10440 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: C6H12O2 n-butyl acetate (180°) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 O 1 s Cor( 1s) 2.00000 -19.12373 2 O 1 s Val( 2s) 1.70317 -0.65204 3 O 1 s Ryd( 3s) 0.00089 1.89353 4 O 1 s Ryd( 4s) 0.00004 3.56448 5 O 1 px Val( 2p) 1.77722 -0.24528 6 O 1 px Ryd( 3p) 0.00158 1.19202 7 O 1 py Val( 2p) 1.65461 -0.26074 8 O 1 py Ryd( 3p) 0.00054 1.28809 9 O 1 pz Val( 2p) 1.41860 -0.22800 10 O 1 pz Ryd( 3p) 0.00060 1.03031 11 O 1 dxy Ryd( 3d) 0.00461 2.36356 12 O 1 dxz Ryd( 3d) 0.00089 1.87749 13 O 1 dyz Ryd( 3d) 0.00334 1.97080 14 O 1 dx2y2 Ryd( 3d) 0.00416 2.22217 15 O 1 dz2 Ryd( 3d) 0.00141 2.05746 16 C 2 s Cor( 1s) 2.00000 -10.31275 17 C 2 s Val( 2s) 0.78903 -0.10235 18 C 2 s Ryd( 3s) 0.00566 1.28594 19 C 2 s Ryd( 4s) 0.00034 3.47341 20 C 2 px Val( 2p) 0.71323 0.04087 21 C 2 px Ryd( 3p) 0.00797 0.70648 22 C 2 py Val( 2p) 0.85259 0.03793 23 C 2 py Ryd( 3p) 0.01607 0.74254 24 C 2 pz Val( 2p) 0.77299 -0.11861 25 C 2 pz Ryd( 3p) 0.00198 0.58270 26 C 2 dxy Ryd( 3d) 0.00255 2.54082 27 C 2 dxz Ryd( 3d) 0.00208 2.03344 28 C 2 dyz Ryd( 3d) 0.00162 2.06276 29 C 2 dx2y2 Ryd( 3d) 0.00436 2.50793 30 C 2 dz2 Ryd( 3d) 0.00043 2.30404 31 O 3 s Cor( 1s) 2.00000 -19.18362 32 O 3 s Val( 2s) 1.61909 -0.71625 33 O 3 s Ryd( 3s) 0.00162 1.84094 34 O 3 s Ryd( 4s) 0.00008 3.81840 35 O 3 px Val( 2p) 1.48203 -0.30184 36 O 3 px Ryd( 3p) 0.00108 1.42950 37 O 3 py Val( 2p) 1.64063 -0.30613 38 O 3 py Ryd( 3p) 0.00169 1.35265 39 O 3 pz Val( 2p) 1.80151 -0.31150 40 O 3 pz Ryd( 3p) 0.00206 1.11240 41 O 3 dxy Ryd( 3d) 0.00188 2.26871 42 O 3 dxz Ryd( 3d) 0.00095 1.94084 43 O 3 dyz Ryd( 3d) 0.00138 1.90498 44 O 3 dx2y2 Ryd( 3d) 0.00250 2.42603 45 O 3 dz2 Ryd( 3d) 0.00148 2.12293 46 C 4 s Cor( 1s) 1.99999 -10.25215 47 C 4 s Val( 2s) 1.03224 -0.19794 48 C 4 s Ryd( 3s) 0.00222 1.27638 49 C 4 s Ryd( 4s) 0.00005 4.30297 50 C 4 px Val( 2p) 0.96505 -0.07094 51 C 4 px Ryd( 3p) 0.00186 0.78872 52 C 4 py Val( 2p) 0.86877 -0.06562 53 C 4 py Ryd( 3p) 0.00281 0.63640 54 C 4 pz Val( 2p) 1.22574 -0.10675 55 C 4 pz Ryd( 3p) 0.00149 0.75510 56 C 4 dxy Ryd( 3d) 0.00152 2.17951 57 C 4 dxz Ryd( 3d) 0.00071 1.88731 58 C 4 dyz Ryd( 3d) 0.00217 2.13712 59 C 4 dx2y2 Ryd( 3d) 0.00107 2.18425 60 C 4 dz2 Ryd( 3d) 0.00104 2.14669 61 C 5 s Cor( 1s) 1.99999 -10.18237 62 C 5 s Val( 2s) 1.10816 -0.18964 63 C 5 s Ryd( 3s) 0.00030 1.26412 64 C 5 s Ryd( 4s) 0.00003 4.24781 65 C 5 px Val( 2p) 1.08686 -0.05729 66 C 5 px Ryd( 3p) 0.00097 0.57560 67 C 5 py Val( 2p) 1.23285 -0.08205 68 C 5 py Ryd( 3p) 0.00176 0.67699 69 C 5 pz Val( 2p) 1.24150 -0.08387 70 C 5 pz Ryd( 3p) 0.00115 0.64419 71 C 5 dxy Ryd( 3d) 0.00103 2.07662 72 C 5 dxz Ryd( 3d) 0.00033 1.87007 73 C 5 dyz Ryd( 3d) 0.00134 2.11468 74 C 5 dx2y2 Ryd( 3d) 0.00053 2.04387 75 C 5 dz2 Ryd( 3d) 0.00092 2.07796 76 C 6 s Cor( 1s) 1.99999 -10.19480 77 C 6 s Val( 2s) 1.04259 -0.17231 78 C 6 s Ryd( 3s) 0.00073 1.36967 79 C 6 s Ryd( 4s) 0.00004 4.31447 80 C 6 px Val( 2p) 1.04693 -0.05482 81 C 6 px Ryd( 3p) 0.00163 0.69060 82 C 6 py Val( 2p) 1.12544 -0.06701 83 C 6 py Ryd( 3p) 0.00090 0.60939 84 C 6 pz Val( 2p) 1.23718 -0.08733 85 C 6 pz Ryd( 3p) 0.00263 0.79853 86 C 6 dxy Ryd( 3d) 0.00074 2.15540 87 C 6 dxz Ryd( 3d) 0.00040 1.89372 88 C 6 dyz Ryd( 3d) 0.00157 2.15297 89 C 6 dx2y2 Ryd( 3d) 0.00060 2.09077 90 C 6 dz2 Ryd( 3d) 0.00077 2.09767 91 C 7 s Cor( 1s) 1.99999 -10.19266 92 C 7 s Val( 2s) 1.04836 -0.17344 93 C 7 s Ryd( 3s) 0.00110 1.39099 94 C 7 s Ryd( 4s) 0.00005 4.31637 95 C 7 px Val( 2p) 1.02685 -0.05629 96 C 7 px Ryd( 3p) 0.00258 0.70321 97 C 7 py Val( 2p) 1.13883 -0.06922 98 C 7 py Ryd( 3p) 0.00201 0.65481 99 C 7 pz Val( 2p) 1.25276 -0.09139 100 C 7 pz Ryd( 3p) 0.00337 0.81909 101 C 7 dxy Ryd( 3d) 0.00057 2.15180 102 C 7 dxz Ryd( 3d) 0.00028 1.89343 103 C 7 dyz Ryd( 3d) 0.00161 2.15984 104 C 7 dx2y2 Ryd( 3d) 0.00073 2.09553 105 C 7 dz2 Ryd( 3d) 0.00082 2.11079 106 C 8 s Cor( 1s) 1.99999 -10.20167 107 C 8 s Val( 2s) 1.14688 -0.22346 108 C 8 s Ryd( 3s) 0.00030 1.42313 109 C 8 s Ryd( 4s) 0.00002 4.14263 110 C 8 px Val( 2p) 1.24406 -0.10879 111 C 8 px Ryd( 3p) 0.00145 0.75516 112 C 8 py Val( 2p) 1.15697 -0.09897 113 C 8 py Ryd( 3p) 0.00090 0.56279 114 C 8 pz Val( 2p) 1.24784 -0.11117 115 C 8 pz Ryd( 3p) 0.00006 0.62508 116 C 8 dxy Ryd( 3d) 0.00090 2.07042 117 C 8 dxz Ryd( 3d) 0.00049 1.80117 118 C 8 dyz Ryd( 3d) 0.00105 2.08472 119 C 8 dx2y2 Ryd( 3d) 0.00091 2.15006 120 C 8 dz2 Ryd( 3d) 0.00096 2.08719 121 H 9 s Val( 1s) 0.72939 0.10783 122 H 9 s Ryd( 2s) 0.00111 0.63629 123 H 10 s Val( 1s) 0.74839 0.07448 124 H 10 s Ryd( 2s) 0.00068 0.67355 125 H 11 s Val( 1s) 0.74839 0.07448 126 H 11 s Ryd( 2s) 0.00068 0.67355 127 H 12 s Val( 1s) 0.78826 0.06654 128 H 12 s Ryd( 2s) 0.00192 0.66857 129 H 13 s Val( 1s) 0.78826 0.06654 130 H 13 s Ryd( 2s) 0.00192 0.66857 131 H 14 s Val( 1s) 0.75537 0.09962 132 H 14 s Ryd( 2s) 0.00191 0.66782 133 H 15 s Val( 1s) 0.75537 0.09962 134 H 15 s Ryd( 2s) 0.00191 0.66782 135 H 16 s Val( 1s) 0.76905 0.09111 136 H 16 s Ryd( 2s) 0.00164 0.66364 137 H 17 s Val( 1s) 0.76905 0.09111 138 H 17 s Ryd( 2s) 0.00164 0.66364 139 H 18 s Val( 1s) 0.76325 0.09987 140 H 18 s Ryd( 2s) 0.00076 0.64989 141 H 19 s Val( 1s) 0.76960 0.09577 142 H 19 s Ryd( 2s) 0.00100 0.66355 143 H 20 s Val( 1s) 0.76960 0.09577 144 H 20 s Ryd( 2s) 0.00100 0.66355 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- O 1 -0.57166 2.00000 6.55360 0.01807 8.57166 C 2 0.82910 2.00000 3.12784 0.04306 5.17090 O 3 -0.55800 2.00000 6.54327 0.01473 8.55800 C 4 -0.10674 1.99999 4.09180 0.01494 6.10674 C 5 -0.67770 1.99999 4.66936 0.00834 6.67770 C 6 -0.46215 1.99999 4.45213 0.01002 6.46215 C 7 -0.47993 1.99999 4.46681 0.01313 6.47993 C 8 -0.80278 1.99999 4.79575 0.00703 6.80278 H 9 0.26951 0.00000 0.72939 0.00111 0.73049 H 10 0.25092 0.00000 0.74839 0.00068 0.74908 H 11 0.25092 0.00000 0.74839 0.00068 0.74908 H 12 0.20983 0.00000 0.78826 0.00192 0.79017 H 13 0.20983 0.00000 0.78826 0.00192 0.79017 H 14 0.24272 0.00000 0.75537 0.00191 0.75728 H 15 0.24272 0.00000 0.75537 0.00191 0.75728 H 16 0.22931 0.00000 0.76905 0.00164 0.77069 H 17 0.22931 0.00000 0.76905 0.00164 0.77069 H 18 0.23599 0.00000 0.76325 0.00076 0.76401 H 19 0.22940 0.00000 0.76960 0.00100 0.77060 H 20 0.22940 0.00000 0.76960 0.00100 0.77060 ==================================================================== * Total * 0.00000 15.99996 47.85456 0.14548 64.00000 Natural Population --------------------------------------------------------- Core 15.99996 ( 99.9998% of 16) Valence 47.85456 ( 99.6970% of 48) Natural Minimal Basis 63.85452 ( 99.7727% of 64) Natural Rydberg Basis 0.14548 ( 0.2273% of 64) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2s( 1.70)2p( 4.85)3d( 0.01) C 2 [core]2s( 0.79)2p( 2.34)3s( 0.01)3p( 0.03)3d( 0.01) O 3 [core]2s( 1.62)2p( 4.92)3d( 0.01) C 4 [core]2s( 1.03)2p( 3.06)3p( 0.01)3d( 0.01) C 5 [core]2s( 1.11)2p( 3.56) C 6 [core]2s( 1.04)2p( 3.41)3p( 0.01) C 7 [core]2s( 1.05)2p( 3.42)3p( 0.01) C 8 [core]2s( 1.15)2p( 3.65) H 9 1s( 0.73) H 10 1s( 0.75) H 11 1s( 0.75) H 12 1s( 0.79) H 13 1s( 0.79) H 14 1s( 0.76) H 15 1s( 0.76) H 16 1s( 0.77) H 17 1s( 0.77) H 18 1s( 0.76) H 19 1s( 0.77) H 20 1s( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 63.24914 0.75086 8 20 0 4 2 2 2 2 1.84 63.31712 0.68288 8 20 0 4 1 2 3 2 1.83 63.31712 0.68288 8 20 0 4 1 2 4 2 1.80 63.31712 0.68288 8 20 0 4 0 2 5 3 1.84 63.31712 0.68288 8 20 0 4 1 2 6 2 1.84 63.31712 0.68288 8 20 0 4 1 2 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 15.99996 (100.000% of 16) Valence Lewis 47.31715 ( 98.577% of 48) ================== ============================= Total Lewis 63.31712 ( 98.933% of 64) ----------------------------------------------------- Valence non-Lewis 0.59173 ( 0.925% of 64) Rydberg non-Lewis 0.09115 ( 0.142% of 64) ================== ============================= Total non-Lewis 0.68288 ( 1.067% of 64) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) O 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) O 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) 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. (1.99999) 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. (1.99999) 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. (1.99999) 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. (1.99999) 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. (1.97806) LP ( 1) O 1 s( 58.15%)p 0.72( 41.80%)d 0.00( 0.05%) 0.0000 0.7625 0.0093 0.0005 -0.2955 -0.0024 -0.5751 -0.0008 0.0000 0.0000 -0.0159 0.0000 0.0000 0.0109 0.0130 10. (1.84528) LP ( 2) O 1 s( 0.05%)p99.99( 99.73%)d 4.51( 0.22%) 0.0000 0.0222 -0.0011 -0.0004 -0.8760 -0.0084 0.4794 0.0034 0.0000 0.0000 -0.0256 0.0000 0.0000 -0.0397 -0.0010 11. (1.95933) LP ( 1) O 3 s( 38.06%)p 1.63( 61.86%)d 0.00( 0.08%) 0.0000 0.6169 0.0051 0.0009 0.3985 -0.0040 -0.6780 -0.0005 0.0000 0.0000 0.0234 0.0000 0.0000 0.0125 0.0112 12. (1.80367) LP ( 2) O 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0003 0.0000 -0.0219 0.0268 0.0000 0.0000 13. (1.99578) BD ( 1) O 1- C 2 ( 65.98%) 0.8123* O 1 s( 41.79%)p 1.38( 57.85%)d 0.01( 0.37%) 0.0000 0.6462 -0.0168 -0.0010 0.3776 -0.0060 0.6601 -0.0099 0.0000 0.0000 0.0462 0.0000 0.0000 -0.0275 -0.0282 ( 34.02%) 0.5833* C 2 s( 33.82%)p 1.95( 66.03%)d 0.00( 0.15%) 0.0000 0.5799 -0.0431 0.0049 -0.3721 -0.0182 -0.7199 -0.0577 0.0000 0.0000 0.0283 0.0000 0.0000 -0.0225 -0.0137 14. (1.99086) BD ( 2) O 1- C 2 ( 68.18%) 0.8257* O 1 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0096 0.0000 0.0254 0.0485 0.0000 0.0000 ( 31.82%) 0.5641* C 2 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0397 0.0000 -0.0261 -0.0439 0.0000 0.0000 15. (1.99272) BD ( 1) C 2- O 3 ( 30.54%) 0.5526* C 2 s( 26.60%)p 2.75( 73.15%)d 0.01( 0.24%) 0.0000 0.5157 -0.0093 0.0054 0.8537 0.0343 -0.0244 -0.0319 0.0000 0.0000 0.0041 0.0000 0.0000 0.0450 -0.0197 ( 69.46%) 0.8334* O 3 s( 32.45%)p 2.08( 67.41%)d 0.00( 0.14%) 0.0000 0.5696 -0.0063 -0.0011 -0.8202 -0.0020 0.0359 -0.0100 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0279 -0.0199 16. (1.99475) BD ( 1) C 2- C 8 ( 47.91%) 0.6922* C 2 s( 39.47%)p 1.53( 60.46%)d 0.00( 0.07%) 0.0000 0.6273 0.0338 -0.0045 -0.3578 -0.0167 0.6900 -0.0157 0.0000 0.0000 -0.0173 0.0000 0.0000 -0.0182 -0.0063 ( 52.09%) 0.7217* C 8 s( 26.15%)p 2.82( 73.78%)d 0.00( 0.07%) 0.0000 0.5114 -0.0003 -0.0020 0.4210 -0.0056 -0.7486 -0.0070 0.0000 0.0000 -0.0213 0.0000 0.0000 -0.0113 -0.0124 17. (1.98866) BD ( 1) O 3- C 4 ( 68.55%) 0.8279* O 3 s( 29.44%)p 2.39( 70.44%)d 0.00( 0.13%) 0.0000 0.5425 -0.0077 -0.0008 0.4084 0.0077 0.7332 -0.0039 0.0000 0.0000 0.0126 0.0000 0.0000 -0.0248 -0.0220 ( 31.45%) 0.5608* C 4 s( 19.18%)p 4.20( 80.61%)d 0.01( 0.21%) 0.0000 0.4366 -0.0342 0.0026 -0.5050 -0.0013 -0.7415 -0.0339 0.0000 0.0000 0.0377 0.0000 0.0000 -0.0125 -0.0234 18. (1.98538) BD ( 1) C 4- C 7 ( 50.51%) 0.7107* C 4 s( 29.99%)p 2.33( 69.96%)d 0.00( 0.05%) 0.0000 0.5475 -0.0137 -0.0027 0.8052 -0.0128 -0.2256 -0.0106 0.0000 0.0000 -0.0132 0.0000 0.0000 0.0165 -0.0097 ( 49.49%) 0.7035* C 7 s( 26.64%)p 2.75( 73.31%)d 0.00( 0.06%) 0.0000 0.5158 -0.0162 -0.0010 -0.8261 -0.0132 0.2243 -0.0073 0.0000 0.0000 -0.0108 0.0000 0.0000 0.0180 -0.0121 19. (1.98764) BD ( 1) C 4- H 12 ( 61.06%) 0.7814* C 4 s( 25.48%)p 2.92( 74.42%)d 0.00( 0.10%) 0.0000 0.5046 0.0140 0.0006 -0.2181 0.0031 0.4442 0.0010 0.7066 -0.0070 -0.0078 -0.0097 0.0235 -0.0056 0.0158 ( 38.94%) 0.6240* H 12 s(100.00%) 1.0000 0.0048 20. (1.98764) BD ( 1) C 4- H 13 ( 61.06%) 0.7814* C 4 s( 25.48%)p 2.92( 74.42%)d 0.00( 0.10%) 0.0000 0.5046 0.0140 0.0006 -0.2181 0.0031 0.4442 0.0010 -0.7066 0.0070 -0.0078 0.0097 -0.0235 -0.0056 0.0158 ( 38.94%) 0.6240* H 13 s(100.00%) 1.0000 0.0048 21. (1.98970) BD ( 1) C 5- C 6 ( 49.31%) 0.7022* C 5 s( 28.56%)p 2.50( 71.39%)d 0.00( 0.05%) 0.0000 0.5343 -0.0115 -0.0026 -0.8174 -0.0053 0.2133 0.0127 0.0000 0.0000 -0.0093 0.0000 0.0000 0.0173 -0.0113 ( 50.69%) 0.7119* C 6 s( 27.50%)p 2.63( 72.45%)d 0.00( 0.05%) 0.0000 0.5242 -0.0142 -0.0014 0.8222 0.0086 -0.2199 0.0103 0.0000 0.0000 -0.0103 0.0000 0.0000 0.0155 -0.0110 22. (1.99028) BD ( 1) C 5- H 18 ( 61.80%) 0.7861* C 5 s( 23.97%)p 3.17( 75.94%)d 0.00( 0.09%) 0.0000 0.4896 0.0012 0.0008 0.5048 0.0062 0.7102 -0.0119 0.0000 0.0000 0.0235 0.0000 0.0000 -0.0090 -0.0148 ( 38.20%) 0.6181* H 18 s(100.00%) 1.0000 0.0003 23. (1.99112) BD ( 1) C 5- H 19 ( 61.58%) 0.7848* C 5 s( 23.73%)p 3.21( 76.18%)d 0.00( 0.09%) 0.0000 0.4871 0.0043 0.0007 0.1944 0.0148 -0.4737 0.0021 0.7067 -0.0050 -0.0058 0.0084 -0.0227 -0.0061 0.0143 ( 38.42%) 0.6198* H 19 s(100.00%) 1.0000 0.0012 24. (1.99112) BD ( 1) C 5- H 20 ( 61.58%) 0.7848* C 5 s( 23.73%)p 3.21( 76.18%)d 0.00( 0.09%) 0.0000 0.4871 0.0043 0.0007 0.1944 0.0148 -0.4737 0.0021 -0.7067 0.0050 -0.0058 -0.0084 0.0227 -0.0061 0.0143 ( 38.42%) 0.6198* H 20 s(100.00%) 1.0000 0.0012 25. (1.98145) BD ( 1) C 6- C 7 ( 49.64%) 0.7046* C 6 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0000 0.5218 -0.0074 -0.0016 -0.5145 0.0004 -0.6800 -0.0048 0.0000 0.0000 0.0188 0.0000 0.0000 -0.0052 -0.0116 ( 50.36%) 0.7096* C 7 s( 27.67%)p 2.61( 72.29%)d 0.00( 0.05%) 0.0000 0.5259 -0.0092 -0.0020 0.5124 0.0051 0.6784 0.0017 0.0000 0.0000 0.0167 0.0000 0.0000 -0.0082 -0.0114 26. (1.98213) BD ( 1) C 6- H 16 ( 61.65%) 0.7852* C 6 s( 22.64%)p 3.41( 77.27%)d 0.00( 0.09%) 0.0000 0.4758 0.0094 0.0013 -0.1710 0.0043 0.4939 0.0072 0.7066 -0.0123 -0.0057 -0.0086 0.0232 -0.0066 0.0140 ( 38.35%) 0.6193* H 16 s(100.00%) 1.0000 0.0027 27. (1.98213) BD ( 1) C 6- H 17 ( 61.65%) 0.7852* C 6 s( 22.64%)p 3.41( 77.27%)d 0.00( 0.09%) 0.0000 0.4758 0.0094 0.0013 -0.1710 0.0043 0.4939 0.0072 -0.7066 0.0123 -0.0057 0.0086 -0.0232 -0.0066 0.0140 ( 38.35%) 0.6193* H 17 s(100.00%) 1.0000 0.0027 28. (1.97988) BD ( 1) C 7- H 14 ( 62.30%) 0.7893* C 7 s( 22.87%)p 3.37( 77.04%)d 0.00( 0.08%) 0.0000 0.4781 0.0101 0.0014 0.1639 0.0010 -0.4941 -0.0072 -0.7065 0.0163 -0.0038 -0.0063 0.0232 -0.0063 0.0145 ( 37.70%) 0.6140* H 14 s(100.00%) 1.0000 0.0033 29. (1.97988) BD ( 1) C 7- H 15 ( 62.30%) 0.7893* C 7 s( 22.87%)p 3.37( 77.04%)d 0.00( 0.08%) 0.0000 0.4781 0.0101 0.0014 0.1639 0.0010 -0.4941 -0.0072 0.7065 -0.0163 -0.0038 0.0063 -0.0232 -0.0063 0.0145 ( 37.70%) 0.6140* H 15 s(100.00%) 1.0000 0.0033 30. (1.98580) BD ( 1) C 8- H 9 ( 63.41%) 0.7963* C 8 s( 25.30%)p 2.95( 74.62%)d 0.00( 0.08%) 0.0000 0.5030 -0.0038 0.0001 -0.8529 0.0047 -0.1365 0.0080 0.0000 0.0000 0.0102 0.0000 0.0000 0.0208 -0.0146 ( 36.59%) 0.6049* H 9 s(100.00%) 1.0000 0.0008 31. (1.97695) BD ( 1) C 8- H 10 ( 62.36%) 0.7897* C 8 s( 24.26%)p 3.12( 75.66%)d 0.00( 0.08%) 0.0000 0.4925 0.0011 0.0008 0.2169 -0.0157 0.4580 0.0085 0.7067 0.0020 0.0070 0.0137 0.0190 -0.0047 0.0143 ( 37.64%) 0.6135* H 10 s(100.00%) 1.0000 0.0007 32. (1.97695) BD ( 1) C 8- H 11 ( 62.36%) 0.7897* C 8 s( 24.26%)p 3.12( 75.66%)d 0.00( 0.08%) 0.0000 0.4925 0.0011 0.0008 0.2169 -0.0157 0.4580 0.0085 -0.7067 -0.0020 0.0070 -0.0137 -0.0190 -0.0047 0.0143 ( 37.64%) 0.6135* H 11 s(100.00%) 1.0000 0.0007 ---------------- non-Lewis ---------------------------------------------------- 33. (0.01708) BD*( 1) O 1- C 2 ( 34.02%) 0.5833* O 1 s( 41.79%)p 1.38( 57.85%)d 0.01( 0.37%) 0.0000 -0.6462 0.0168 0.0010 -0.3776 0.0060 -0.6601 0.0099 0.0000 0.0000 -0.0462 0.0000 0.0000 0.0275 0.0282 ( 65.98%) -0.8123* C 2 s( 33.82%)p 1.95( 66.03%)d 0.00( 0.15%) 0.0000 -0.5799 0.0431 -0.0049 0.3721 0.0182 0.7199 0.0577 0.0000 0.0000 -0.0283 0.0000 0.0000 0.0225 0.0137 34. (0.20594) BD*( 2) O 1- C 2 ( 31.82%) 0.5641* O 1 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9985 0.0096 0.0000 -0.0254 -0.0485 0.0000 0.0000 ( 68.18%) -0.8257* C 2 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9979 0.0397 0.0000 0.0261 0.0439 0.0000 0.0000 35. (0.10650) BD*( 1) C 2- O 3 ( 69.46%) 0.8334* C 2 s( 26.60%)p 2.75( 73.15%)d 0.01( 0.24%) 0.0000 0.5157 -0.0093 0.0054 0.8537 0.0343 -0.0244 -0.0319 0.0000 0.0000 0.0041 0.0000 0.0000 0.0450 -0.0197 ( 30.54%) -0.5526* O 3 s( 32.45%)p 2.08( 67.41%)d 0.00( 0.14%) 0.0000 0.5696 -0.0063 -0.0011 -0.8202 -0.0020 0.0359 -0.0100 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0279 -0.0199 36. (0.06235) BD*( 1) C 2- C 8 ( 52.09%) 0.7217* C 2 s( 39.47%)p 1.53( 60.46%)d 0.00( 0.07%) 0.0000 0.6273 0.0338 -0.0045 -0.3578 -0.0167 0.6900 -0.0157 0.0000 0.0000 -0.0173 0.0000 0.0000 -0.0182 -0.0063 ( 47.91%) -0.6922* C 8 s( 26.15%)p 2.82( 73.78%)d 0.00( 0.07%) 0.0000 0.5114 -0.0003 -0.0020 0.4210 -0.0056 -0.7486 -0.0070 0.0000 0.0000 -0.0213 0.0000 0.0000 -0.0113 -0.0124 37. (0.02630) BD*( 1) O 3- C 4 ( 31.45%) 0.5608* O 3 s( 29.44%)p 2.39( 70.44%)d 0.00( 0.13%) 0.0000 -0.5425 0.0077 0.0008 -0.4084 -0.0077 -0.7332 0.0039 0.0000 0.0000 -0.0126 0.0000 0.0000 0.0248 0.0220 ( 68.55%) -0.8279* C 4 s( 19.18%)p 4.20( 80.61%)d 0.01( 0.21%) 0.0000 -0.4366 0.0342 -0.0026 0.5050 0.0013 0.7415 0.0339 0.0000 0.0000 -0.0377 0.0000 0.0000 0.0125 0.0234 38. (0.01301) BD*( 1) C 4- C 7 ( 49.49%) 0.7035* C 4 s( 29.99%)p 2.33( 69.96%)d 0.00( 0.05%) 0.0000 0.5475 -0.0137 -0.0027 0.8052 -0.0128 -0.2256 -0.0106 0.0000 0.0000 -0.0132 0.0000 0.0000 0.0165 -0.0097 ( 50.51%) -0.7107* C 7 s( 26.64%)p 2.75( 73.31%)d 0.00( 0.06%) 0.0000 0.5158 -0.0162 -0.0010 -0.8261 -0.0132 0.2243 -0.0073 0.0000 0.0000 -0.0108 0.0000 0.0000 0.0180 -0.0121 39. (0.02326) BD*( 1) C 4- H 12 ( 38.94%) 0.6240* C 4 s( 25.48%)p 2.92( 74.42%)d 0.00( 0.10%) 0.0000 -0.5046 -0.0140 -0.0006 0.2181 -0.0031 -0.4442 -0.0010 -0.7066 0.0070 0.0078 0.0097 -0.0235 0.0056 -0.0158 ( 61.06%) -0.7814* H 12 s(100.00%) -1.0000 -0.0048 40. (0.02326) BD*( 1) C 4- H 13 ( 38.94%) 0.6240* C 4 s( 25.48%)p 2.92( 74.42%)d 0.00( 0.10%) 0.0000 -0.5046 -0.0140 -0.0006 0.2181 -0.0031 -0.4442 -0.0010 0.7066 -0.0070 0.0078 -0.0097 0.0235 0.0056 -0.0158 ( 61.06%) -0.7814* H 13 s(100.00%) -1.0000 -0.0048 41. (0.00562) BD*( 1) C 5- C 6 ( 50.69%) 0.7119* C 5 s( 28.56%)p 2.50( 71.39%)d 0.00( 0.05%) 0.0000 0.5343 -0.0115 -0.0026 -0.8174 -0.0053 0.2133 0.0127 0.0000 0.0000 -0.0093 0.0000 0.0000 0.0173 -0.0113 ( 49.31%) -0.7022* C 6 s( 27.50%)p 2.63( 72.45%)d 0.00( 0.05%) 0.0000 0.5242 -0.0142 -0.0014 0.8222 0.0086 -0.2199 0.0103 0.0000 0.0000 -0.0103 0.0000 0.0000 0.0155 -0.0110 42. (0.00471) BD*( 1) C 5- H 18 ( 38.20%) 0.6181* C 5 s( 23.97%)p 3.17( 75.94%)d 0.00( 0.09%) 0.0000 -0.4896 -0.0012 -0.0008 -0.5048 -0.0062 -0.7102 0.0119 0.0000 0.0000 -0.0235 0.0000 0.0000 0.0090 0.0148 ( 61.80%) -0.7861* H 18 s(100.00%) -1.0000 -0.0003 43. (0.00764) BD*( 1) C 5- H 19 ( 38.42%) 0.6198* C 5 s( 23.73%)p 3.21( 76.18%)d 0.00( 0.09%) 0.0000 -0.4871 -0.0043 -0.0007 -0.1944 -0.0148 0.4737 -0.0021 -0.7067 0.0050 0.0058 -0.0084 0.0227 0.0061 -0.0143 ( 61.58%) -0.7848* H 19 s(100.00%) -1.0000 -0.0012 44. (0.00764) BD*( 1) C 5- H 20 ( 38.42%) 0.6198* C 5 s( 23.73%)p 3.21( 76.18%)d 0.00( 0.09%) 0.0000 -0.4871 -0.0043 -0.0007 -0.1944 -0.0148 0.4737 -0.0021 0.7067 -0.0050 0.0058 0.0084 -0.0227 0.0061 -0.0143 ( 61.58%) -0.7848* H 20 s(100.00%) -1.0000 -0.0012 45. (0.01244) BD*( 1) C 6- C 7 ( 50.36%) 0.7096* C 6 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0000 -0.5218 0.0074 0.0016 0.5145 -0.0004 0.6800 0.0048 0.0000 0.0000 -0.0188 0.0000 0.0000 0.0052 0.0116 ( 49.64%) -0.7046* C 7 s( 27.67%)p 2.61( 72.29%)d 0.00( 0.05%) 0.0000 -0.5259 0.0092 0.0020 -0.5124 -0.0051 -0.6784 -0.0017 0.0000 0.0000 -0.0167 0.0000 0.0000 0.0082 0.0114 46. (0.01444) BD*( 1) C 6- H 16 ( 38.35%) 0.6193* C 6 s( 22.64%)p 3.41( 77.27%)d 0.00( 0.09%) 0.0000 -0.4758 -0.0094 -0.0013 0.1710 -0.0043 -0.4939 -0.0072 -0.7066 0.0123 0.0057 0.0086 -0.0232 0.0066 -0.0140 ( 61.65%) -0.7852* H 16 s(100.00%) -1.0000 -0.0027 47. (0.01444) BD*( 1) C 6- H 17 ( 38.35%) 0.6193* C 6 s( 22.64%)p 3.41( 77.27%)d 0.00( 0.09%) 0.0000 -0.4758 -0.0094 -0.0013 0.1710 -0.0043 -0.4939 -0.0072 0.7066 -0.0123 0.0057 -0.0086 0.0232 0.0066 -0.0140 ( 61.65%) -0.7852* H 17 s(100.00%) -1.0000 -0.0027 48. (0.01452) BD*( 1) C 7- H 14 ( 37.70%) 0.6140* C 7 s( 22.87%)p 3.37( 77.04%)d 0.00( 0.08%) 0.0000 -0.4781 -0.0101 -0.0014 -0.1639 -0.0010 0.4941 0.0072 0.7065 -0.0163 0.0038 0.0063 -0.0232 0.0063 -0.0145 ( 62.30%) -0.7893* H 14 s(100.00%) -1.0000 -0.0033 49. (0.01452) BD*( 1) C 7- H 15 ( 37.70%) 0.6140* C 7 s( 22.87%)p 3.37( 77.04%)d 0.00( 0.08%) 0.0000 -0.4781 -0.0101 -0.0014 -0.1639 -0.0010 0.4941 0.0072 -0.7065 0.0163 0.0038 -0.0063 0.0232 0.0063 -0.0145 ( 62.30%) -0.7893* H 15 s(100.00%) -1.0000 -0.0033 50. (0.00431) BD*( 1) C 8- H 9 ( 36.59%) 0.6049* C 8 s( 25.30%)p 2.95( 74.62%)d 0.00( 0.08%) 0.0000 -0.5030 0.0038 -0.0001 0.8529 -0.0047 0.1365 -0.0080 0.0000 0.0000 -0.0102 0.0000 0.0000 -0.0208 0.0146 ( 63.41%) -0.7963* H 9 s(100.00%) -1.0000 -0.0008 51. (0.00687) BD*( 1) C 8- H 10 ( 37.64%) 0.6135* C 8 s( 24.26%)p 3.12( 75.66%)d 0.00( 0.08%) 0.0000 -0.4925 -0.0011 -0.0008 -0.2169 0.0157 -0.4580 -0.0085 -0.7067 -0.0020 -0.0070 -0.0137 -0.0190 0.0047 -0.0143 ( 62.36%) -0.7897* H 10 s(100.00%) -1.0000 -0.0007 52. (0.00687) BD*( 1) C 8- H 11 ( 37.64%) 0.6135* C 8 s( 24.26%)p 3.12( 75.66%)d 0.00( 0.08%) 0.0000 -0.4925 -0.0011 -0.0008 -0.2169 0.0157 -0.4580 -0.0085 0.7067 0.0020 -0.0070 0.0137 0.0190 0.0047 -0.0143 ( 62.36%) -0.7897* H 11 s(100.00%) -1.0000 -0.0007 53. (0.00166) RY ( 1) O 1 s( 0.50%)p99.99( 99.02%)d 0.98( 0.49%) 0.0000 0.0040 0.0504 -0.0490 -0.0050 0.9101 0.0077 -0.4022 0.0000 0.0000 -0.0667 0.0000 0.0000 0.0203 -0.0029 54. (0.00061) RY ( 2) O 1 s( 0.00%)p 1.00( 96.89%)d 0.03( 3.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0140 0.9842 0.0000 -0.1764 -0.0007 0.0000 0.0000 55. (0.00049) RY ( 3) O 1 s( 72.60%)p 0.32( 23.08%)d 0.06( 4.32%) 0.0000 0.0098 0.8510 -0.0407 0.0159 0.1480 0.0229 0.4562 0.0000 0.0000 -0.0779 0.0000 0.0000 -0.0405 0.1884 56. (0.00008) RY ( 4) O 1 s( 43.99%)p 0.40( 17.47%)d 0.88( 38.54%) 57. (0.00005) RY ( 5) O 1 s( 18.17%)p 2.41( 43.78%)d 2.09( 38.05%) 58. (0.00001) RY ( 6) O 1 s( 1.80%)p 4.52( 8.15%)d49.92( 90.05%) 59. (0.00001) RY ( 7) O 1 s( 0.00%)p 1.00( 1.31%)d75.09( 98.69%) 60. (0.00000) RY ( 8) O 1 s( 0.00%)p 1.00( 2.10%)d46.71( 97.90%) 61. (0.00000) RY ( 9) O 1 s( 57.67%)p 0.16( 9.02%)d 0.58( 33.32%) 62. (0.00000) RY (10) O 1 s( 5.29%)p 0.02( 0.12%)d17.88( 94.59%) 63. (0.01641) RY ( 1) C 2 s( 19.24%)p 4.18( 80.34%)d 0.02( 0.42%) 0.0000 0.0563 0.4296 0.0685 -0.0052 0.2179 -0.0518 0.8679 0.0000 0.0000 -0.0365 0.0000 0.0000 -0.0503 -0.0186 64. (0.01053) RY ( 2) C 2 s( 0.22%)p99.99( 62.58%)d99.99( 37.20%) 0.0000 0.0094 0.0394 -0.0236 0.0603 -0.7771 -0.0163 0.1342 0.0000 0.0000 -0.3416 0.0000 0.0000 -0.5008 0.0664 65. (0.00323) RY ( 3) C 2 s( 0.00%)p 1.00( 2.49%)d39.17( 97.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0514 0.1492 0.0000 0.8241 0.5440 0.0000 0.0000 66. (0.00232) RY ( 4) C 2 s( 3.55%)p 7.02( 24.90%)d20.18( 71.55%) 0.0000 0.0043 0.1701 0.0806 -0.0245 -0.4925 -0.0152 0.0754 0.0000 0.0000 -0.0830 0.0000 0.0000 0.8388 -0.0703 67. (0.00163) RY ( 5) C 2 s( 34.08%)p 0.57( 19.39%)d 1.37( 46.53%) 0.0000 -0.0090 0.5534 -0.1857 -0.0095 0.2594 -0.0431 -0.3531 0.0000 0.0000 -0.6812 0.0000 0.0000 0.0235 0.0275 68. (0.00142) RY ( 6) C 2 s( 0.00%)p 1.00( 69.18%)d 0.45( 30.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0393 0.8308 0.0000 -0.4041 0.3806 0.0000 0.0000 69. (0.00037) RY ( 7) C 2 s( 56.08%)p 0.10( 5.84%)d 0.68( 38.07%) 0.0000 -0.0058 0.5418 -0.5170 0.0182 -0.1812 -0.0092 -0.1587 0.0000 0.0000 0.5972 0.0000 0.0000 -0.0817 0.1319 70. (0.00007) RY ( 8) C 2 s( 85.86%)p 0.08( 6.85%)d 0.08( 7.29%) 71. (0.00005) RY ( 9) C 2 s( 0.00%)p 1.00( 28.59%)d 2.50( 71.41%) 72. (0.00001) RY (10) C 2 s( 1.08%)p 0.41( 0.44%)d90.99( 98.48%) 73. (0.00259) RY ( 1) O 3 s( 25.88%)p 2.53( 65.47%)d 0.33( 8.65%) 0.0000 0.0134 0.4959 -0.1129 -0.0057 -0.5027 0.0055 0.6339 0.0000 0.0000 -0.1965 0.0000 0.0000 -0.2069 0.0715 74. (0.00208) RY ( 2) O 3 s( 0.00%)p 1.00( 98.92%)d 0.01( 1.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.9946 0.0000 -0.0017 0.1040 0.0000 0.0000 75. (0.00142) RY ( 3) O 3 s( 65.70%)p 0.38( 24.93%)d 0.14( 9.37%) 0.0000 0.0019 0.8018 0.1188 0.0098 0.2226 0.0090 -0.4467 0.0000 0.0000 -0.2350 0.0000 0.0000 0.1889 0.0530 76. (0.00052) RY ( 4) O 3 s( 0.37%)p99.99( 80.51%)d52.14( 19.12%) 0.0000 0.0045 -0.0275 0.0538 0.0109 0.6748 0.0030 0.5912 0.0000 0.0000 -0.2738 0.0000 0.0000 0.3408 0.0123 77. (0.00014) RY ( 5) O 3 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0656 0.0000 0.7654 0.6402 0.0000 0.0000 78. (0.00003) RY ( 6) O 3 s( 57.50%)p 0.14( 7.97%)d 0.60( 34.53%) 79. (0.00003) RY ( 7) O 3 s( 6.83%)p 0.54( 3.70%)d13.09( 89.46%) 80. (0.00002) RY ( 8) O 3 s( 0.00%)p 1.00( 0.77%)d99.99( 99.23%) 81. (0.00001) RY ( 9) O 3 s( 34.54%)p 0.30( 10.35%)d 1.60( 55.11%) 82. (0.00000) RY (10) O 3 s( 9.22%)p 0.80( 7.38%)d 9.04( 83.40%) 83. (0.00225) RY ( 1) C 4 s( 18.48%)p 3.76( 69.51%)d 0.65( 12.01%) 0.0000 0.0162 0.4280 0.0369 0.0127 0.6251 -0.0332 0.5505 0.0000 0.0000 0.1179 0.0000 0.0000 -0.3259 -0.0059 84. (0.00178) RY ( 2) C 4 s( 4.82%)p19.53( 94.10%)d 0.22( 1.08%) 0.0000 -0.0118 0.1934 -0.1032 0.0130 0.5460 0.0083 -0.8016 0.0000 0.0000 -0.0431 0.0000 0.0000 -0.0818 0.0476 85. (0.00176) RY ( 3) C 4 s( 0.00%)p 1.00( 77.06%)d 0.30( 22.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0256 0.8774 0.0000 0.2566 -0.4045 0.0000 0.0000 86. (0.00139) RY ( 4) C 4 s( 27.35%)p 0.67( 18.20%)d 1.99( 54.46%) 0.0000 0.0008 0.5223 0.0268 -0.0084 -0.4177 -0.0405 -0.0761 0.0000 0.0000 -0.5598 0.0000 0.0000 -0.4428 0.1875 87. (0.00113) RY ( 5) C 4 s( 0.00%)p 1.00( 5.04%)d18.83( 94.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0178 0.2239 0.0000 0.5276 0.8193 0.0000 0.0000 88. (0.00020) RY ( 6) C 4 s( 42.27%)p 0.02( 0.83%)d 1.35( 56.90%) 0.0000 0.0072 0.6421 -0.1017 -0.0171 -0.0798 -0.0249 0.0320 0.0000 0.0000 0.0465 0.0000 0.0000 0.7523 -0.0291 89. (0.00010) RY ( 7) C 4 s( 12.10%)p 1.24( 15.02%)d 6.02( 72.88%) 0.0000 -0.0040 0.2796 -0.2070 0.0216 -0.3486 0.0299 -0.1653 0.0000 0.0000 0.6868 0.0000 0.0000 -0.3516 -0.3653 90. (0.00006) RY ( 8) C 4 s( 0.00%)p 1.00( 18.03%)d 4.55( 81.97%) 91. (0.00001) RY ( 9) C 4 s( 69.36%)p 0.03( 2.17%)d 0.41( 28.47%) 92. (0.00001) RY (10) C 4 s( 25.50%)p 0.03( 0.64%)d 2.90( 73.86%) 93. (0.00199) RY ( 1) C 5 s( 1.24%)p70.36( 87.00%)d 9.52( 11.77%) 0.0000 -0.0081 0.1100 -0.0140 0.0091 0.3890 0.0204 0.8474 0.0000 0.0000 -0.3113 0.0000 0.0000 -0.1126 0.0898 94. (0.00137) RY ( 2) C 5 s( 0.00%)p 1.00( 81.27%)d 0.23( 18.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.9013 0.0000 -0.3420 0.2652 0.0000 0.0000 95. (0.00014) RY ( 3) C 5 s( 69.13%)p 0.25( 17.04%)d 0.20( 13.82%) 0.0000 0.0061 0.7485 -0.3619 0.0044 -0.3694 -0.0067 0.1841 0.0000 0.0000 0.1714 0.0000 0.0000 0.2981 -0.1415 96. (0.00009) RY ( 4) C 5 s( 21.13%)p 3.65( 77.10%)d 0.08( 1.77%) 97. (0.00001) RY ( 5) C 5 s( 0.00%)p 1.00( 5.14%)d18.46( 94.86%) 98. (0.00000) RY ( 6) C 5 s( 14.81%)p 0.69( 10.28%)d 5.06( 74.91%) 99. (0.00000) RY ( 7) C 5 s( 69.46%)p 0.07( 4.78%)d 0.37( 25.76%) 100. (0.00000) RY ( 8) C 5 s( 1.63%)p 1.34( 2.18%)d58.90( 96.18%) 101. (0.00000) RY ( 9) C 5 s( 0.00%)p 1.00( 13.71%)d 6.29( 86.29%) 102. (0.00000) RY (10) C 5 s( 22.60%)p 0.08( 1.80%)d 3.34( 75.60%) 103. (0.00277) RY ( 1) C 6 s( 0.00%)p 1.00( 87.01%)d 0.15( 12.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0288 0.9323 0.0000 0.1249 -0.3381 0.0000 0.0000 104. (0.00198) RY ( 2) C 6 s( 9.38%)p 8.67( 81.32%)d 0.99( 9.30%) 0.0000 -0.0031 0.3023 -0.0493 0.0068 0.8133 -0.0083 -0.3893 0.0000 0.0000 -0.0658 0.0000 0.0000 -0.2893 0.0702 105. (0.00075) RY ( 3) C 6 s( 6.40%)p10.41( 66.62%)d 4.22( 26.99%) 0.0000 0.0104 0.2512 -0.0278 0.0063 -0.5002 -0.0099 -0.6449 0.0000 0.0000 -0.4859 0.0000 0.0000 -0.1283 0.1316 106. (0.00020) RY ( 4) C 6 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 -0.0281 0.0000 0.9603 0.2775 0.0000 0.0000 107. (0.00016) RY ( 5) C 6 s( 27.48%)p 0.35( 9.74%)d 2.28( 62.78%) 0.0000 0.0055 0.3738 -0.3674 0.0006 -0.0386 0.0156 -0.3094 0.0000 0.0000 0.4205 0.0000 0.0000 0.5846 -0.3304 108. (0.00004) RY ( 6) C 6 s( 7.90%)p 2.18( 17.25%)d 9.48( 74.86%) 109. (0.00003) RY ( 7) C 6 s( 63.43%)p 0.37( 23.59%)d 0.20( 12.98%) 110. (0.00000) RY ( 8) C 6 s( 72.20%)p 0.02( 1.16%)d 0.37( 26.63%) 111. (0.00000) RY ( 9) C 6 s( 0.00%)p 1.00( 13.04%)d 6.67( 86.96%) 112. (0.00000) RY (10) C 6 s( 13.18%)p 0.04( 0.49%)d 6.55( 86.32%) 113. (0.00326) RY ( 1) C 7 s( 0.00%)p 1.00( 89.08%)d 0.12( 10.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0329 0.9433 0.0000 -0.1063 0.3129 0.0000 0.0000 114. (0.00280) RY ( 2) C 7 s( 0.06%)p99.99( 98.44%)d26.27( 1.51%) 0.0000 -0.0078 0.0177 -0.0142 0.0107 -0.8440 0.0024 -0.5214 0.0000 0.0000 0.0944 0.0000 0.0000 -0.0783 -0.0059 115. (0.00190) RY ( 3) C 7 s( 17.74%)p 4.01( 71.09%)d 0.63( 11.17%) 0.0000 0.0067 0.4173 -0.0570 -0.0079 -0.4248 0.0081 0.7282 0.0000 0.0000 -0.1082 0.0000 0.0000 -0.3035 0.0890 116. (0.00031) RY ( 4) C 7 s( 72.16%)p 0.26( 19.00%)d 0.12( 8.83%) 0.0000 -0.0001 0.8487 -0.0361 -0.0057 0.2134 0.0241 -0.3793 0.0000 0.0000 -0.2791 0.0000 0.0000 0.0828 0.0600 117. (0.00018) RY ( 5) C 7 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 -0.0333 0.0000 0.9117 0.4094 0.0000 0.0000 118. (0.00014) RY ( 6) C 7 s( 20.38%)p 0.23( 4.63%)d 3.68( 74.98%) 0.0000 -0.0034 -0.1840 0.4123 -0.0098 0.1160 0.0162 -0.1803 0.0000 0.0000 -0.3987 0.0000 0.0000 -0.6748 0.3682 119. (0.00006) RY ( 7) C 7 s( 8.15%)p 0.50( 4.08%)d10.77( 87.77%) 120. (0.00002) RY ( 8) C 7 s( 0.00%)p 1.00( 10.92%)d 8.16( 89.08%) 121. (0.00001) RY ( 9) C 7 s( 54.04%)p 0.05( 2.55%)d 0.80( 43.41%) 122. (0.00000) RY (10) C 7 s( 27.42%)p 0.02( 0.42%)d 2.63( 72.16%) 123. (0.00102) RY ( 1) C 8 s( 1.96%)p46.92( 91.82%)d 3.18( 6.22%) 0.0000 -0.0079 0.1390 0.0132 -0.0211 -0.7982 -0.0033 -0.5297 0.0000 0.0000 -0.0122 0.0000 0.0000 -0.2445 0.0477 124. (0.00070) RY ( 2) C 8 s( 32.76%)p 1.61( 52.65%)d 0.45( 14.59%) 0.0000 -0.0106 0.5715 0.0290 -0.0020 -0.3780 -0.0071 0.6193 0.0000 0.0000 -0.2979 0.0000 0.0000 0.2383 0.0201 125. (0.00023) RY ( 3) C 8 s( 0.00%)p 1.00( 19.64%)d 4.09( 80.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0195 -0.4427 0.0000 -0.1587 0.8823 0.0000 0.0000 126. (0.00020) RY ( 4) C 8 s( 2.73%)p11.26( 30.75%)d24.35( 66.52%) 0.0000 0.0082 0.1638 -0.0201 0.0080 0.1812 0.0188 -0.5237 0.0000 0.0000 -0.4926 0.0000 0.0000 0.6478 -0.0540 127. (0.00004) RY ( 5) C 8 s( 67.84%)p 0.23( 15.33%)d 0.25( 16.83%) 128. (0.00002) RY ( 6) C 8 s( 0.00%)p 1.00( 19.00%)d 4.26( 81.00%) 129. (0.00001) RY ( 7) C 8 s( 0.91%)p 3.03( 2.75%)d99.99( 96.35%) 130. (0.00001) RY ( 8) C 8 s( 0.00%)p 1.00( 61.47%)d 0.63( 38.53%) 131. (0.00000) RY ( 9) C 8 s( 67.01%)p 0.05( 3.66%)d 0.44( 29.32%) 132. (0.00000) RY (10) C 8 s( 26.83%)p 0.12( 3.20%)d 2.61( 69.97%) 133. (0.00111) RY ( 1) H 9 s(100.00%) -0.0008 1.0000 134. (0.00068) RY ( 1) H 10 s(100.00%) -0.0007 1.0000 135. (0.00068) RY ( 1) H 11 s(100.00%) -0.0007 1.0000 136. (0.00193) RY ( 1) H 12 s(100.00%) -0.0048 1.0000 137. (0.00193) RY ( 1) H 13 s(100.00%) -0.0048 1.0000 138. (0.00191) RY ( 1) H 14 s(100.00%) -0.0033 1.0000 139. (0.00191) RY ( 1) H 15 s(100.00%) -0.0033 1.0000 140. (0.00165) RY ( 1) H 16 s(100.00%) -0.0027 1.0000 141. (0.00165) RY ( 1) H 17 s(100.00%) -0.0027 1.0000 142. (0.00076) RY ( 1) H 18 s(100.00%) -0.0003 1.0000 143. (0.00100) RY ( 1) H 19 s(100.00%) -0.0012 1.0000 144. (0.00100) RY ( 1) H 20 s(100.00%) -0.0012 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 =============================================================================== 9. LP ( 1) O 1 -- -- 90.0 243.3 -- -- -- -- 10. LP ( 2) O 1 -- -- 90.0 150.6 -- -- -- -- 11. LP ( 1) O 3 -- -- 90.0 299.8 -- -- -- -- 12. LP ( 2) O 3 -- -- 179.6 130.7 -- -- -- -- 13. BD ( 1) O 1- C 2 90.0 61.1 -- -- -- 90.0 242.7 1.6 14. BD ( 2) O 1- C 2 90.0 61.1 0.6 62.6 89.4 178.0 238.1 88.0 15. BD ( 1) C 2- O 3 90.0 359.8 90.0 358.7 1.0 90.0 177.9 1.8 16. BD ( 1) C 2- C 8 90.0 117.7 -- -- -- 90.0 299.2 1.5 17. BD ( 1) O 3- C 4 90.0 57.9 90.0 60.9 3.1 90.0 236.1 1.7 18. BD ( 1) C 4- C 7 90.0 345.3 90.0 344.0 1.3 -- -- -- 19. BD ( 1) C 4- H 12 36.0 112.0 35.1 114.6 1.7 -- -- -- 20. BD ( 1) C 4- H 13 144.0 112.0 144.9 114.6 1.7 -- -- -- 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 9. LP ( 1) O 1 35. BD*( 1) C 2- O 3 0.61 0.91 0.021 9. LP ( 1) O 1 36. BD*( 1) C 2- C 8 2.05 0.90 0.038 9. LP ( 1) O 1 56. RY ( 4) O 1 0.61 2.91 0.038 9. LP ( 1) O 1 63. RY ( 1) C 2 11.96 1.31 0.112 9. LP ( 1) O 1 70. RY ( 8) C 2 0.57 4.16 0.044 10. LP ( 2) O 1 35. BD*( 1) C 2- O 3 35.84 0.61 0.132 10. LP ( 2) O 1 36. BD*( 1) C 2- C 8 20.01 0.61 0.099 10. LP ( 2) O 1 37. BD*( 1) O 3- C 4 0.50 0.51 0.014 10. LP ( 2) O 1 58. RY ( 6) O 1 0.79 2.27 0.038 10. LP ( 2) O 1 64. RY ( 2) C 2 3.13 1.63 0.064 10. LP ( 2) O 1 66. RY ( 4) C 2 1.33 2.27 0.049 10. LP ( 2) O 1 67. RY ( 5) C 2 0.64 1.95 0.031 11. LP ( 1) O 3 33. BD*( 1) O 1- C 2 2.73 1.11 0.049 11. LP ( 1) O 3 36. BD*( 1) C 2- C 8 6.18 0.85 0.065 11. LP ( 1) O 3 38. BD*( 1) C 4- C 7 1.56 0.87 0.033 11. LP ( 1) O 3 39. BD*( 1) C 4- H 12 1.08 0.90 0.028 11. LP ( 1) O 3 40. BD*( 1) C 4- H 13 1.08 0.90 0.028 11. LP ( 1) O 3 45. BD*( 1) C 6- C 7 0.71 0.86 0.022 11. LP ( 1) O 3 64. RY ( 2) C 2 1.57 1.86 0.048 11. LP ( 1) O 3 83. RY ( 1) C 4 1.31 1.49 0.039 12. LP ( 2) O 3 34. BD*( 2) O 1- C 2 45.33 0.34 0.110 12. LP ( 2) O 3 39. BD*( 1) C 4- H 12 5.27 0.74 0.056 12. LP ( 2) O 3 40. BD*( 1) C 4- H 13 5.27 0.74 0.056 12. LP ( 2) O 3 65. RY ( 3) C 2 1.90 2.40 0.060 12. LP ( 2) O 3 71. RY ( 9) C 2 0.55 1.90 0.029 12. LP ( 2) O 3 87. RY ( 5) C 4 1.22 2.19 0.046 13. BD ( 1) O 1- C 2 37. BD*( 1) O 3- C 4 1.49 1.18 0.037 14. BD ( 2) O 1- C 2 34. BD*( 2) O 1- C 2 0.81 0.39 0.016 14. BD ( 2) O 1- C 2 51. BD*( 1) C 8- H 10 1.46 0.80 0.030 14. BD ( 2) O 1- C 2 52. BD*( 1) C 8- H 11 1.46 0.80 0.030 15. BD ( 1) C 2- O 3 38. BD*( 1) C 4- C 7 0.75 1.19 0.027 15. BD ( 1) C 2- O 3 50. BD*( 1) C 8- H 9 0.62 1.26 0.025 15. BD ( 1) C 2- O 3 84. RY ( 2) C 4 0.74 1.57 0.030 15. BD ( 1) C 2- O 3 114. RY ( 2) C 7 0.60 1.54 0.027 16. BD ( 1) C 2- C 8 53. RY ( 1) O 1 1.22 1.76 0.041 17. BD ( 1) O 3- C 4 33. BD*( 1) O 1- C 2 2.72 1.36 0.054 17. BD ( 1) O 3- C 4 45. BD*( 1) C 6- C 7 1.44 1.11 0.036 17. BD ( 1) O 3- C 4 67. RY ( 5) C 2 0.96 2.44 0.043 18. BD ( 1) C 4- C 7 35. BD*( 1) C 2- O 3 2.02 0.91 0.038 18. BD ( 1) C 4- C 7 41. BD*( 1) C 5- C 6 1.81 0.93 0.037 18. BD ( 1) C 4- C 7 73. RY ( 1) O 3 1.09 1.70 0.039 18. BD ( 1) C 4- C 7 104. RY ( 2) C 6 1.34 1.46 0.040 19. BD ( 1) C 4- H 12 48. BD*( 1) C 7- H 14 2.38 0.95 0.042 19. BD ( 1) C 4- H 12 74. RY ( 2) O 3 0.75 1.60 0.031 19. BD ( 1) C 4- H 12 113. RY ( 1) C 7 0.80 1.56 0.032 20. BD ( 1) C 4- H 13 49. BD*( 1) C 7- H 15 2.38 0.95 0.042 20. BD ( 1) C 4- H 13 74. RY ( 2) O 3 0.75 1.60 0.031 20. BD ( 1) C 4- H 13 113. RY ( 1) C 7 0.80 1.56 0.032 21. BD ( 1) C 5- C 6 38. BD*( 1) C 4- C 7 1.97 0.91 0.038 21. BD ( 1) C 5- C 6 45. BD*( 1) C 6- C 7 0.50 0.90 0.019 21. BD ( 1) C 5- C 6 115. RY ( 3) C 7 0.95 1.49 0.034 22. BD ( 1) C 5- H 18 45. BD*( 1) C 6- C 7 2.87 0.85 0.044 22. BD ( 1) C 5- H 18 105. RY ( 3) C 6 0.53 1.57 0.026 23. BD ( 1) C 5- H 19 47. BD*( 1) C 6- H 17 2.46 0.91 0.042 23. BD ( 1) C 5- H 19 103. RY ( 1) C 6 0.55 1.54 0.026 24. BD ( 1) C 5- H 20 46. BD*( 1) C 6- H 16 2.46 0.91 0.042 24. BD ( 1) C 5- H 20 103. RY ( 1) C 6 0.55 1.54 0.026 25. BD ( 1) C 6- C 7 37. BD*( 1) O 3- C 4 2.63 0.79 0.041 25. BD ( 1) C 6- C 7 42. BD*( 1) C 5- H 18 1.37 0.97 0.033 25. BD ( 1) C 6- C 7 93. RY ( 1) C 5 1.10 1.43 0.035 26. BD ( 1) C 6- H 16 44. BD*( 1) C 5- H 20 2.58 0.92 0.043 26. BD ( 1) C 6- H 16 48. BD*( 1) C 7- H 14 2.58 0.91 0.043 26. BD ( 1) C 6- H 16 94. RY ( 2) C 5 0.58 1.42 0.026 26. BD ( 1) C 6- H 16 113. RY ( 1) C 7 0.65 1.52 0.028 27. BD ( 1) C 6- H 17 43. BD*( 1) C 5- H 19 2.58 0.92 0.043 27. BD ( 1) C 6- H 17 49. BD*( 1) C 7- H 15 2.58 0.91 0.043 27. BD ( 1) C 6- H 17 94. RY ( 2) C 5 0.58 1.42 0.026 27. BD ( 1) C 6- H 17 113. RY ( 1) C 7 0.65 1.52 0.028 28. BD ( 1) C 7- H 14 37. BD*( 1) O 3- C 4 0.67 0.73 0.020 28. BD ( 1) C 7- H 14 39. BD*( 1) C 4- H 12 2.62 0.89 0.043 28. BD ( 1) C 7- H 14 46. BD*( 1) C 6- H 16 2.53 0.91 0.043 28. BD ( 1) C 7- H 14 85. RY ( 3) C 4 0.57 1.64 0.027 28. BD ( 1) C 7- H 14 103. RY ( 1) C 6 0.60 1.53 0.027 29. BD ( 1) C 7- H 15 37. BD*( 1) O 3- C 4 0.67 0.73 0.020 29. BD ( 1) C 7- H 15 40. BD*( 1) C 4- H 13 2.62 0.89 0.043 29. BD ( 1) C 7- H 15 47. BD*( 1) C 6- H 17 2.53 0.91 0.043 29. BD ( 1) C 7- H 15 85. RY ( 3) C 4 0.57 1.64 0.027 29. BD ( 1) C 7- H 15 103. RY ( 1) C 6 0.60 1.53 0.027 30. BD ( 1) C 8- H 9 33. BD*( 1) O 1- C 2 0.74 1.12 0.026 30. BD ( 1) C 8- H 9 35. BD*( 1) C 2- O 3 5.18 0.86 0.060 30. BD ( 1) C 8- H 9 63. RY ( 1) C 2 0.56 1.26 0.024 31. BD ( 1) C 8- H 10 33. BD*( 1) O 1- C 2 1.58 1.13 0.038 31. BD ( 1) C 8- H 10 34. BD*( 2) O 1- C 2 4.82 0.52 0.045 31. BD ( 1) C 8- H 10 68. RY ( 6) C 2 0.56 1.49 0.026 32. BD ( 1) C 8- H 11 33. BD*( 1) O 1- C 2 1.58 1.13 0.038 32. BD ( 1) C 8- H 11 34. BD*( 2) O 1- C 2 4.82 0.52 0.045 32. BD ( 1) C 8- H 11 68. RY ( 6) C 2 0.56 1.49 0.026 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H12O2) ------ Lewis -------------------------------------- 1. CR ( 1) O 1 2.00000 -19.12373 2. CR ( 1) C 2 2.00000 -10.31275 3. CR ( 1) O 3 2.00000 -19.18362 4. CR ( 1) C 4 1.99999 -10.25215 5. CR ( 1) C 5 1.99999 -10.18237 6. CR ( 1) C 6 1.99999 -10.19480 7. CR ( 1) C 7 1.99999 -10.19266 8. CR ( 1) C 8 1.99999 -10.20167 9. LP ( 1) O 1 1.97806 -0.53281 63(v),36(v),56(g),35(v) 70(v) 10. LP ( 2) O 1 1.84528 -0.24025 35(v),36(v),64(v),66(v) 58(g),67(v),37(r) 11. LP ( 1) O 3 1.95933 -0.47739 36(v),33(v),64(v),38(v) 83(v),39(v),40(v),45(r) 12. LP ( 2) O 3 1.80367 -0.31257 34(v),39(v),40(v),65(v) 87(v),71(v) 13. BD ( 1) O 1- C 2 1.99578 -0.90741 37(v) 14. BD ( 2) O 1- C 2 1.99086 -0.36753 51(v),52(v),34(g) 15. BD ( 1) C 2- O 3 1.99272 -0.80017 38(v),84(v),50(v),114(r) 16. BD ( 1) C 2- C 8 1.99475 -0.58023 53(v) 17. BD ( 1) O 3- C 4 1.98866 -0.72956 33(v),45(v),67(v) 18. BD ( 1) C 4- C 7 1.98538 -0.54131 35(v),41(v),104(v),73(v) 19. BD ( 1) C 4- H 12 1.98764 -0.50205 48(v),113(v),74(v) 20. BD ( 1) C 4- H 13 1.98764 -0.50205 49(v),113(v),74(v) 21. BD ( 1) C 5- C 6 1.98970 -0.51589 38(v),115(v),45(g) 22. BD ( 1) C 5- H 18 1.99028 -0.46629 45(v),105(v) 23. BD ( 1) C 5- H 19 1.99112 -0.46586 47(v),103(v) 24. BD ( 1) C 5- H 20 1.99112 -0.46586 46(v),103(v) 25. BD ( 1) C 6- C 7 1.98145 -0.51723 37(v),42(v),93(v) 26. BD ( 1) C 6- H 16 1.98213 -0.46561 48(v),44(v),113(v),94(v) 27. BD ( 1) C 6- H 17 1.98213 -0.46561 49(v),43(v),113(v),94(v) 28. BD ( 1) C 7- H 14 1.97988 -0.46498 39(v),46(v),37(v),103(v) 85(v) 29. BD ( 1) C 7- H 15 1.97988 -0.46498 40(v),47(v),37(v),103(v) 85(v) 30. BD ( 1) C 8- H 9 1.98580 -0.48542 35(v),33(v),63(v) 31. BD ( 1) C 8- H 10 1.97695 -0.49369 34(v),33(v),68(v) 32. BD ( 1) C 8- H 11 1.97695 -0.49369 34(v),33(v),68(v) ------ non-Lewis ---------------------------------- 33. BD*( 1) O 1- C 2 0.01708 0.63537 34. BD*( 2) O 1- C 2 0.20594 0.02320 35. BD*( 1) C 2- O 3 0.10650 0.37350 36. BD*( 1) C 2- C 8 0.06235 0.37093 37. BD*( 1) O 3- C 4 0.02630 0.26962 38. BD*( 1) C 4- C 7 0.01301 0.39125 39. BD*( 1) C 4- H 12 0.02326 0.42721 40. BD*( 1) C 4- H 13 0.02326 0.42721 41. BD*( 1) C 5- C 6 0.00562 0.38740 42. BD*( 1) C 5- H 18 0.00471 0.45538 43. BD*( 1) C 5- H 19 0.00764 0.45012 44. BD*( 1) C 5- H 20 0.00764 0.45012 45. BD*( 1) C 6- C 7 0.01244 0.38526 46. BD*( 1) C 6- H 16 0.01444 0.44303 47. BD*( 1) C 6- H 17 0.01444 0.44303 48. BD*( 1) C 7- H 14 0.01452 0.44854 49. BD*( 1) C 7- H 15 0.01452 0.44854 50. BD*( 1) C 8- H 9 0.00431 0.46016 51. BD*( 1) C 8- H 10 0.00687 0.42822 52. BD*( 1) C 8- H 11 0.00687 0.42822 53. RY ( 1) O 1 0.00166 1.18114 54. RY ( 2) O 1 0.00061 1.03811 55. RY ( 3) O 1 0.00049 2.01647 56. RY ( 4) O 1 0.00008 2.38089 57. RY ( 5) O 1 0.00005 1.59090 58. RY ( 6) O 1 0.00001 2.02857 59. RY ( 7) O 1 0.00001 1.83933 60. RY ( 8) O 1 0.00000 2.00157 61. RY ( 9) O 1 0.00000 3.40722 62. RY (10) O 1 0.00000 1.97259 63. RY ( 1) C 2 0.01641 0.77869 64. RY ( 2) C 2 0.01053 1.38644 65. RY ( 3) C 2 0.00323 2.08649 66. RY ( 4) C 2 0.00232 2.03299 67. RY ( 5) C 2 0.00163 1.70784 68. RY ( 6) C 2 0.00142 0.99854 69. RY ( 7) C 2 0.00037 1.66632 70. RY ( 8) C 2 0.00007 3.62420 71. RY ( 9) C 2 0.00005 1.59120 72. RY (10) C 2 0.00001 2.32375 73. RY ( 1) O 3 0.00259 1.16332 74. RY ( 2) O 3 0.00208 1.09851 75. RY ( 3) O 3 0.00142 1.87372 76. RY ( 4) O 3 0.00052 1.91812 77. RY ( 5) O 3 0.00014 1.97988 78. RY ( 6) O 3 0.00003 3.34735 79. RY ( 7) O 3 0.00003 2.21668 80. RY ( 8) O 3 0.00002 1.88090 81. RY ( 9) O 3 0.00001 2.54802 82. RY (10) O 3 0.00000 2.18942 83. RY ( 1) C 4 0.00225 1.01477 84. RY ( 2) C 4 0.00178 0.77172 85. RY ( 3) C 4 0.00176 1.17031 86. RY ( 4) C 4 0.00139 1.63058 87. RY ( 5) C 4 0.00113 1.87670 88. RY ( 6) C 4 0.00020 1.84243 89. RY ( 7) C 4 0.00010 2.04189 90. RY ( 8) C 4 0.00006 1.72711 91. RY ( 9) C 4 0.00001 3.55446 92. RY (10) C 4 0.00001 2.63952 93. RY ( 1) C 5 0.00199 0.91530 94. RY ( 2) C 5 0.00137 0.95431 95. RY ( 3) C 5 0.00014 1.66429 96. RY ( 4) C 5 0.00009 0.74446 97. RY ( 5) C 5 0.00001 1.78367 98. RY ( 6) C 5 0.00000 1.73880 99. RY ( 7) C 5 0.00000 3.31295 100. RY ( 8) C 5 0.00000 2.12559 101. RY ( 9) C 5 0.00000 1.88605 102. RY (10) C 5 0.00000 2.44900 103. RY ( 1) C 6 0.00277 1.06994 104. RY ( 2) C 6 0.00198 0.92168 105. RY ( 3) C 6 0.00075 1.10441 106. RY ( 4) C 6 0.00020 1.85645 107. RY ( 5) C 6 0.00016 2.22839 108. RY ( 6) C 6 0.00004 2.04482 109. RY ( 7) C 6 0.00003 1.27520 110. RY ( 8) C 6 0.00000 3.46450 111. RY ( 9) C 6 0.00000 1.91419 112. RY (10) C 6 0.00000 2.27694 113. RY ( 1) C 7 0.00326 1.05556 114. RY ( 2) C 7 0.00280 0.74015 115. RY ( 3) C 7 0.00190 0.97139 116. RY ( 4) C 7 0.00031 1.33200 117. RY ( 5) C 7 0.00018 1.86713 118. RY ( 6) C 7 0.00014 2.44793 119. RY ( 7) C 7 0.00006 2.15212 120. RY ( 8) C 7 0.00002 1.94538 121. RY ( 9) C 7 0.00001 3.13210 122. RY (10) C 7 0.00000 2.63327 123. RY ( 1) C 8 0.00102 0.91244 124. RY ( 2) C 8 0.00070 1.08668 125. RY ( 3) C 8 0.00023 1.78624 126. RY ( 4) C 8 0.00020 1.53738 127. RY ( 5) C 8 0.00004 2.32619 128. RY ( 6) C 8 0.00002 1.60521 129. RY ( 7) C 8 0.00001 2.10871 130. RY ( 8) C 8 0.00001 1.11406 131. RY ( 9) C 8 0.00000 3.08919 132. RY (10) C 8 0.00000 2.12045 133. RY ( 1) H 9 0.00111 0.63583 134. RY ( 1) H 10 0.00068 0.67313 135. RY ( 1) H 11 0.00068 0.67313 136. RY ( 1) H 12 0.00193 0.66580 137. RY ( 1) H 13 0.00193 0.66580 138. RY ( 1) H 14 0.00191 0.66591 139. RY ( 1) H 15 0.00191 0.66591 140. RY ( 1) H 16 0.00165 0.66205 141. RY ( 1) H 17 0.00165 0.66205 142. RY ( 1) H 18 0.00076 0.64969 143. RY ( 1) H 19 0.00100 0.66286 144. RY ( 1) H 20 0.00100 0.66286 ------------------------------- Total Lewis 63.31712 ( 98.9330%) Valence non-Lewis 0.59173 ( 0.9246%) Rydberg non-Lewis 0.09115 ( 0.1424%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 2 3 2 END BOND D 1 2 S 2 3 S 2 8 S 3 4 S 4 7 S 4 12 S 4 13 S 5 6 S 5 18 S 5 19 S 5 20 S 6 7 S 6 16 S 6 17 S 7 14 S 7 15 S 8 9 S 8 10 S 8 11 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) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.06891444 1 1 0 33 0 2.000 1.076 2 25/38 0.06276004 25 60 0 62 0 0.097 0.050 3 40/105 0.06266544 24 308 -6 0 0 0.013 0.004 QPNRT(40/105): D(0)=0.06891444; D(w)=0.06266544; dbmax=0.013; dbrms=0.004 Timing(sec): search=2.61; Gram matrix=0.21; minimize=0.02; other=0.17 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. O 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2. C 2 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 3. O 0 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 0 0 1 0 0 0 0 1 1 0 0 0 0 5. C 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 6. C 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 1 1 7. C 0 0 0 1 0 1 0 0 0 0 0 0 0 1 1 0 0 8. C 0 1 0 0 0 0 0 0 1 1 1 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 0 1 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 12. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 15. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 16. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 17. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 18. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 19. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 20. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 ---- --- --- --- 1. O 0 0 0 2. C 0 0 0 3. O 0 0 0 4. C 0 0 0 5. C 1 1 1 6. C 0 0 0 7. C 0 0 0 8. C 0 0 0 9. H 0 0 0 10. H 0 0 0 11. H 0 0 0 12. H 0 0 0 13. H 0 0 0 14. H 0 0 0 15. H 0 0 0 16. H 0 0 0 17. H 0 0 0 18. H 0 0 0 19. H 0 0 0 20. H 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 22.22 2 21.22 ( O 1- C 2), C 2- O 3, O 1, ( O 3) 3 14.57 O 1- C 2, ( C 2- O 3), ( O 1), O 3 4 9.14 O 1- C 2, ( C 2- C 8), ( O 1), C 8 5 2.94 ( O 3- C 4), ( O 1), O 3, C 4 6 1.70 O 1- C 2, ( C 2- O 3), ( O 3- C 4), C 4- C 7, ( C 6- C 7), ( O 1), O 3, C 6 7 1.50 C 5- C 6, ( C 5- H 20), ( C 6- H 16), H 20 8 1.50 C 5- C 6, ( C 5- H 19), ( C 6- H 17), H 19 9 1.43 C 4- C 7, ( C 4- H 13), ( C 7- H 15), H 15 10 1.43 C 4- C 7, ( C 4- H 12), ( C 7- H 14), H 14 11 1.42 ( C 4- C 7), ( C 5- C 6), C 6- C 7, C 4 12 1.42 O 3- C 4, ( C 4- H 12), ( O 3), H 12 13 1.42 O 3- C 4, ( C 4- H 13), ( O 3), H 13 14 1.31 C 5- C 6, ( C 5- H 18), ( C 6- C 7), H 18 15 1.27 C 5- C 6, ( C 5- H 19), ( C 6- H 17), H 17 16 1.27 C 5- C 6, ( C 5- H 20), ( C 6- H 16), H 16 17 1.26 ( C 4- C 7), ( C 5- C 6), C 6- C 7, C 5 18 1.25 C 4- C 7, ( C 4- H 13), ( C 7- H 15), H 13 19 1.25 C 4- C 7, ( C 4- H 12), ( C 7- H 14), H 12 20 1.22 C 6- C 7, ( C 6- H 17), ( C 7- H 15), H 17 21 1.22 C 6- C 7, ( C 6- H 16), ( C 7- H 14), H 16 22 0.98 C 6- C 7, ( C 6- H 17), ( C 7- H 15), H 15 23 0.98 C 6- C 7, ( C 6- H 16), ( C 7- H 14), H 14 24 0.91 C 5- C 6, ( C 5- H 18), ( C 6- C 7), C 7 25 0.50 ( O 1- C 2), C 2- O 3, C 5- C 6, ( C 5- H 19), ( C 6- H 17), O 1, ( O 3), H 19 26 0.50 ( O 1- C 2), C 2- O 3, C 5- C 6, ( C 5- H 20), ( C 6- H 16), O 1, ( O 3), H 20 27 0.44 O 1- C 2, ( C 2- O 3), O 3- C 4, ( C 4- C 7), ( O 1), C 7 28 0.43 ( O 1- C 2), C 2- O 3, C 4- C 7, ( C 4- H 12), ( C 7- H 14), O 1, ( O 3), H 14 29 0.43 ( O 1- C 2), C 2- O 3, C 4- C 7, ( C 4- H 13), ( C 7- H 15), O 1, ( O 3), H 15 30 0.42 ( O 1- C 2), C 2- O 3, ( C 4- C 7), ( C 5- C 6), C 6- C 7, O 1, ( O 3), C 4 31 0.30 ( O 1- C 2), C 2- O 3, C 5- C 6, ( C 5- H 18), ( C 6- C 7), O 1, ( O 3), H 18 32 0.26 ( O 1- C 2), C 2- O 3, C 5- C 6, ( C 5- H 20), ( C 6- H 16), O 1, ( O 3), H 16 33 0.26 ( O 1- C 2), C 2- O 3, C 5- C 6, ( C 5- H 19), ( C 6- H 17), O 1, ( O 3), H 17 34 0.26 ( O 1- C 2), C 2- O 3, ( C 4- C 7), ( C 5- C 6), C 6- C 7, O 1, ( O 3), C 5 35 0.25 ( O 1- C 2), C 2- O 3, C 4- C 7, ( C 4- H 12), ( C 7- H 14), O 1, ( O 3), H 12 36 0.25 ( O 1- C 2), C 2- O 3, C 4- C 7, ( C 4- H 13), ( C 7- H 15), O 1, ( O 3), H 13 37 0.22 ( O 1- C 2), C 2- O 3, C 6- C 7, ( C 6- H 16), ( C 7- H 14), O 1, ( O 3), H 16 38 0.22 ( O 1- C 2), C 2- O 3, C 6- C 7, ( C 6- H 17), ( C 7- H 15), O 1, ( O 3), H 17 39 0.21 ( O 1- C 2), C 2- C 8, ( C 8- H 10), H 10 40 0.21 ( O 1- C 2), C 2- C 8, ( C 8- H 11), H 11 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. O t 1.9670 1.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.2016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.7978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.9994 0.0000 1.0878 0.0000 0.0000 0.0000 0.0000 0.9128 0.0000 c 1.2016 --- 0.5720 0.0000 0.0000 0.0000 0.0000 0.8683 0.0000 i 0.7978 --- 0.5158 0.0000 0.0000 0.0000 0.0000 0.0445 0.0000 3. O t 0.0000 1.0878 1.9087 0.9864 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.5720 --- 0.6027 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.5158 --- 0.3838 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.9864 0.0478 0.0000 0.0000 1.0462 0.0000 0.0000 c 0.0000 0.0000 0.6027 --- 0.0000 0.0000 1.0160 0.0000 0.0000 i 0.0000 0.0000 0.3838 --- 0.0000 0.0000 0.0302 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0152 1.0621 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 1.0284 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0337 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.0621 0.0170 1.0399 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.0284 --- 1.0261 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0337 --- 0.0138 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 1.0462 0.0000 1.0399 0.0135 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.0160 0.0000 1.0261 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0302 0.0000 0.0138 --- 0.0000 0.0000 8. C t 0.0000 0.9128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0914 1.0000 c 0.0000 0.8683 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.7318 i 0.0000 0.0445 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.2682 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7318 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2682 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7512 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2467 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7512 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2467 0.0000 12. H t 0.0000 0.0000 0.0000 0.9521 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7414 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2108 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.9521 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7414 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2108 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9422 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7103 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2319 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9422 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7103 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2319 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9405 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7213 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2192 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9405 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7213 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2192 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.9749 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7448 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2300 0.0000 0.0000 0.0000 0.0000 19. H t 0.0000 0.0000 0.0000 0.0000 0.9647 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7412 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2235 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.9647 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7412 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2235 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. 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 2. 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 3. 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 4. C t 0.0000 0.0000 0.9521 0.9521 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7414 0.7414 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2108 0.2108 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9749 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7448 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2300 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9405 0.9405 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7213 0.7213 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2192 0.2192 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.9422 0.9422 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7103 0.7103 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2319 0.2319 0.0000 0.0000 0.0000 8. C t 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7512 0.7512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2467 0.2467 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 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0293 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0284 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 0.0284 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 0.0297 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 0.0297 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 0.0161 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 ---- ------ ------ 1. O t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 2. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. O t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. C t 0.9647 0.9647 c 0.7412 0.7412 i 0.2235 0.2235 6. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 11. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 12. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 13. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 14. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 15. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 16. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 17. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 18. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 19. H t 0.0200 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0200 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. O 1.9994 1.2016 0.7978 7.9328 2. C 4.0000 2.6418 1.3582 8.0000 3. O 2.0742 1.1746 0.8996 7.9659 4. C 3.9370 3.1015 0.8355 7.9696 5. C 3.9664 3.2555 0.7108 7.9632 6. C 3.9830 3.4971 0.4858 8.0000 7. C 3.9704 3.4627 0.5078 7.9679 8. C 3.9086 3.1025 0.8062 8.0000 9. H 1.0000 0.7318 0.2682 2.0000 10. H 0.9979 0.7512 0.2467 2.0000 11. H 0.9979 0.7512 0.2467 2.0000 12. H 0.9521 0.7414 0.2108 1.9628 13. H 0.9521 0.7414 0.2108 1.9628 14. H 0.9422 0.7103 0.2319 1.9411 15. H 0.9422 0.7103 0.2319 1.9411 16. H 0.9405 0.7213 0.2192 1.9404 17. H 0.9405 0.7213 0.2192 1.9404 18. H 0.9749 0.7448 0.2300 1.9819 19. H 0.9647 0.7412 0.2235 1.9695 20. H 0.9647 0.7412 0.2235 1.9695 $NRTSTR STR ! Wgt=22.22%; rhoNL=0.68288; D(0)=0.06891 LONE 1 2 3 2 END BOND D 1 2 S 2 3 S 2 8 S 3 4 S 4 7 S 4 12 S 4 13 S 5 6 S 5 18 S 5 19 S 5 20 S 6 7 S 6 16 S 6 17 S 7 14 S 7 15 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=21.22%; rhoNL=1.07849; D(0)=0.08658 LONE 1 3 3 1 END BOND S 1 2 D 2 3 S 2 8 S 3 4 S 4 7 S 4 12 S 4 13 S 5 6 S 5 18 S 5 19 S 5 20 S 6 7 S 6 16 S 6 17 S 7 14 S 7 15 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=14.57%; rhoNL=1.20430; D(0)=0.09149 LONE 1 1 3 3 END BOND T 1 2 S 2 8 S 3 4 S 4 7 S 4 12 S 4 13 S 5 6 S 5 18 S 5 19 S 5 20 S 6 7 S 6 16 S 6 17 S 7 14 S 7 15 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=9.14%; rhoNL=1.56846; D(0)=0.10440 LONE 1 1 3 2 8 1 END BOND T 1 2 S 2 3 S 3 4 S 4 7 S 4 12 S 4 13 S 5 6 S 5 18 S 5 19 S 5 20 S 6 7 S 6 16 S 6 17 S 7 14 S 7 15 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=2.94%; rhoNL=2.50561; D(0)=0.13194 LONE 1 1 3 3 4 1 END BOND D 1 2 S 2 3 S 2 8 S 4 7 S 4 12 S 4 13 S 5 6 S 5 18 S 5 19 S 5 20 S 6 7 S 6 16 S 6 17 S 7 14 S 7 15 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.70%; rhoNL=3.15369; D(0)=0.14801 LONE 1 1 3 3 6 1 END BOND T 1 2 S 2 8 D 4 7 S 4 12 S 4 13 S 5 6 S 5 18 S 5 19 S 5 20 S 6 16 S 6 17 S 7 14 S 7 15 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.50%; rhoNL=2.55401; D(0)=0.13320 LONE 1 2 3 2 20 1 END BOND D 1 2 S 2 3 S 2 8 S 3 4 S 4 7 S 4 12 S 4 13 D 5 6 S 5 18 S 5 19 S 6 7 S 6 17 S 7 14 S 7 15 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.50%; rhoNL=2.55401; D(0)=0.13320 LONE 1 2 3 2 19 1 END BOND D 1 2 S 2 3 S 2 8 S 3 4 S 4 7 S 4 12 S 4 13 D 5 6 S 5 18 S 5 20 S 6 7 S 6 16 S 7 14 S 7 15 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.43%; rhoNL=2.55805; D(0)=0.13331 LONE 1 2 3 2 15 1 END BOND D 1 2 S 2 3 S 2 8 S 3 4 D 4 7 S 4 12 S 5 6 S 5 18 S 5 19 S 5 20 S 6 7 S 6 16 S 6 17 S 7 14 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.43%; rhoNL=2.55805; D(0)=0.13331 LONE 1 2 3 2 14 1 END BOND D 1 2 S 2 3 S 2 8 S 3 4 D 4 7 S 4 13 S 5 6 S 5 18 S 5 19 S 5 20 S 6 7 S 6 16 S 6 17 S 7 15 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.42%; rhoNL=2.56765; D(0)=0.13356 LONE 1 2 3 2 4 1 END BOND D 1 2 S 2 3 S 2 8 S 3 4 S 4 12 S 4 13 S 5 18 S 5 19 S 5 20 D 6 7 S 6 16 S 6 17 S 7 14 S 7 15 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.42%; rhoNL=1.92347; D(0)=0.11560 LONE 1 2 3 1 12 1 END BOND D 1 2 S 2 3 S 2 8 D 3 4 S 4 7 S 4 13 S 5 6 S 5 18 S 5 19 S 5 20 S 6 7 S 6 16 S 6 17 S 7 14 S 7 15 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.42%; rhoNL=1.92347; D(0)=0.11560 LONE 1 2 3 1 13 1 END BOND D 1 2 S 2 3 S 2 8 D 3 4 S 4 7 S 4 12 S 5 6 S 5 18 S 5 19 S 5 20 S 6 7 S 6 16 S 6 17 S 7 14 S 7 15 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.31%; rhoNL=2.62699; D(0)=0.13509 LONE 1 2 3 2 18 1 END BOND D 1 2 S 2 3 S 2 8 S 3 4 S 4 7 S 4 12 S 4 13 D 5 6 S 5 19 S 5 20 S 6 16 S 6 17 S 7 14 S 7 15 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.27%; rhoNL=2.55456; D(0)=0.13322 LONE 1 2 3 2 17 1 END BOND D 1 2 S 2 3 S 2 8 S 3 4 S 4 7 S 4 12 S 4 13 D 5 6 S 5 18 S 5 20 S 6 7 S 6 16 S 7 14 S 7 15 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.27%; rhoNL=2.55456; D(0)=0.13322 LONE 1 2 3 2 16 1 END BOND D 1 2 S 2 3 S 2 8 S 3 4 S 4 7 S 4 12 S 4 13 D 5 6 S 5 18 S 5 19 S 6 7 S 6 17 S 7 14 S 7 15 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.26%; rhoNL=2.59278; D(0)=0.13421 LONE 1 2 3 2 5 1 END BOND D 1 2 S 2 3 S 2 8 S 3 4 S 4 12 S 4 13 S 5 18 S 5 19 S 5 20 D 6 7 S 6 16 S 6 17 S 7 14 S 7 15 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.25%; rhoNL=2.52517; D(0)=0.13245 LONE 1 2 3 2 13 1 END BOND D 1 2 S 2 3 S 2 8 S 3 4 D 4 7 S 4 12 S 5 6 S 5 18 S 5 19 S 5 20 S 6 7 S 6 16 S 6 17 S 7 14 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.25%; rhoNL=2.52517; D(0)=0.13245 LONE 1 2 3 2 12 1 END BOND D 1 2 S 2 3 S 2 8 S 3 4 D 4 7 S 4 13 S 5 6 S 5 18 S 5 19 S 5 20 S 6 7 S 6 16 S 6 17 S 7 15 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.22%; rhoNL=2.53676; D(0)=0.13275 LONE 1 2 3 2 17 1 END BOND D 1 2 S 2 3 S 2 8 S 3 4 S 4 7 S 4 12 S 4 13 S 5 6 S 5 18 S 5 19 S 5 20 D 6 7 S 6 16 S 7 14 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.22%; rhoNL=2.53676; D(0)=0.13275 LONE 1 2 3 2 16 1 END BOND D 1 2 S 2 3 S 2 8 S 3 4 S 4 7 S 4 12 S 4 13 S 5 6 S 5 18 S 5 19 S 5 20 D 6 7 S 6 17 S 7 15 S 8 9 S 8 10 S 8 11 END END $END NBO analysis completed in 3.62 CPU seconds (4 wall seconds) Maximum scratch memory used by NBO was 54096261 words (412.72 MB) Maximum scratch memory used by G16NBO was 40516 words (0.31 MB) Opening RunExU unformatted file "/scratch/webmo-13362/514262/Gau-5264.EUF" Read unf file /scratch/webmo-13362/514262/Gau-5264.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C6H12O2 n-butyl acetate (180°) NAtoms= 20 NBasis= 144 NBsUse= 144 ICharg= 0 Multip= 1 NE= 64 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= 20 LenBuf= 4000 NRI=1 N= 20 Recovered energy= -386.322862752 dipole= 0.688802169458 1.608728996652 0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C6H12O2\BESSELMAN\31-Aug-2020\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C6H12O2 n-butyl acetate (180°)\\0,1\O\C,1,1.206892532\O,2,1.36139391 3,1,118.6690751\C,3,1.438047795,2,121.9164306,1,180.,0\C,1,7.132581657 ,2,38.7067396,4,0.,0\C,5,1.53206082,4,21.17093731,3,180.,0\C,4,1.52249 4737,3,107.4455366,6,0.,0\C,2,1.517452956,1,123.3768157,3,180.,0\H,8,1 .089955143,2,108.070177,7,180.,0\H,8,1.095773695,2,111.4063038,9,120.0 149292,0\H,8,1.095773695,2,111.4063038,9,-120.0149292,0\H,4,1.09804511 ,3,110.1061301,7,-120.4624815,0\H,4,1.09804511,3,110.1061301,7,120.462 4815,0\H,7,1.097369641,4,108.6014445,6,-122.2251817,0\H,7,1.097369641, 4,108.6014445,6,122.2251817,0\H,6,1.099295686,5,109.3934952,7,122.0547 808,0\H,6,1.099295686,5,109.3934952,7,-122.0547808,0\H,5,1.095559794,6 ,111.2506208,17,57.94521921,0\H,5,1.096541427,6,111.1515573,18,120.097 0324,0\H,5,1.096541427,6,111.1515573,18,-120.0970324,0\\Version=ES64L- G16RevC.01\State=1-A'\HF=-386.3228628\RMSD=4.234e-09\Dipole=-0.1744014 ,0.,1.7412758\Quadrupole=4.7920149,3.0006712,-7.7926861,0.,-1.8591744, 0.\PG=CS [SG(C6H2O2),X(H10)]\\@ The archive entry for this job was punched. FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 2 minutes 7.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.8 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 31 20:36:47 2020.