Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/514261/Gau-11324.inp" -scrdir="/scratch/webmo-13362/514261/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11325. 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 (0°) ----------------------------- 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 1.21161 B2 1.35281 B3 1.4454 B4 6.56668 B5 1.53199 B6 1.5208 B7 1.51177 B8 1.09046 B9 1.09498 B10 1.09498 B11 1.09564 B12 1.09564 B13 1.09812 B14 1.09812 B15 1.09906 B16 1.09906 B17 1.09563 B18 1.09678 B19 1.09678 A1 123.66695 A2 115.90493 A3 66.83956 A4 21.00968 A5 107.77133 A6 125.53061 A7 109.44103 A8 110.15583 A9 110.15583 A10 108.90388 A11 108.90388 A12 109.0034 A13 109.0034 A14 109.44072 A15 109.44072 A16 111.26967 A17 111.17553 A18 111.17553 D1 0. D2 0. D3 180. D4 0. D5 180. D6 180. D7 120.92762 D8 -120.92762 D9 -121.57846 D10 121.57846 D11 -122.01033 D12 122.01033 D13 122.04773 D14 -122.04773 D15 57.95227 D16 120.08949 D17 -120.08949 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 1.211612 3 8 0 1.125906 0.000000 1.961560 4 6 0 2.372220 0.000000 1.229530 5 6 0 6.037454 0.000000 2.582724 6 6 0 4.886062 0.000000 1.572137 7 6 0 3.505929 0.000000 2.243202 8 6 0 -1.230283 0.000000 2.090156 9 1 0 -2.123226 0.000000 1.464251 10 1 0 -1.230315 -0.881768 2.739357 11 1 0 -1.230315 0.881768 2.739357 12 1 0 2.403390 0.883054 0.581716 13 1 0 2.403390 -0.883054 0.581716 14 1 0 3.405653 -0.880407 2.891816 15 1 0 3.405653 0.880407 2.891816 16 1 0 4.973909 0.878461 0.917515 17 1 0 4.973909 -0.878461 0.917515 18 1 0 7.009670 -0.000000 2.077554 19 1 0 5.996980 0.884901 3.229429 20 1 0 5.996980 -0.884901 3.229429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211612 0.000000 3 O 2.261721 1.352807 0.000000 4 C 2.671923 2.372288 1.445395 0.000000 5 C 6.566682 6.191188 4.950672 3.907055 0.000000 6 C 5.132759 4.899344 3.780267 2.537081 1.531989 7 C 4.162149 3.654547 2.396629 1.520798 2.554192 8 C 2.425355 1.511765 2.359695 3.703877 7.284410 9 H 2.579171 2.138204 3.286971 4.501570 8.236971 10 H 3.129739 2.150627 2.633298 4.004417 7.322740 11 H 3.129739 2.150627 2.633298 4.004417 7.322740 12 H 2.625730 2.636823 2.077430 1.095636 4.241490 13 H 2.625730 2.636823 2.077430 1.095636 4.241490 14 H 4.553701 3.898292 2.614907 2.146229 2.792317 15 H 4.553701 3.898292 2.614907 2.146229 2.792317 16 H 5.133546 5.059442 4.082750 2.763662 2.162347 17 H 5.133546 5.059442 4.082750 2.763662 2.162347 18 H 7.311068 7.062955 5.884908 4.714349 1.095627 19 H 6.868481 6.388928 5.110568 4.233383 1.096775 20 H 6.868481 6.388928 5.110568 4.233383 1.096775 6 7 8 9 10 6 C 0.000000 7 C 1.534632 0.000000 8 C 6.138242 4.738683 0.000000 9 H 7.010118 5.682794 1.090461 0.000000 10 H 6.288877 4.843107 1.094978 1.789050 0.000000 11 H 6.288877 4.843107 1.094978 1.789050 1.763536 12 H 2.815027 2.180805 4.032214 4.695626 4.579718 13 H 2.815027 2.180805 4.032214 4.695626 4.226017 14 H 2.169857 1.098122 4.786405 5.777678 4.638474 15 H 2.169857 1.098122 4.786405 5.777678 4.961925 16 H 1.099064 2.164279 6.374854 7.172164 6.701485 17 H 1.099064 2.164279 6.374854 7.172164 6.466182 18 H 2.182925 3.507655 8.239963 9.153466 8.313414 19 H 2.182615 2.821530 7.369825 8.356832 7.456211 20 H 2.182615 2.821530 7.369825 8.356832 7.243892 11 12 13 14 15 11 H 0.000000 12 H 4.226017 0.000000 13 H 4.579718 1.766108 0.000000 14 H 4.961925 3.074230 2.518154 0.000000 15 H 4.638474 2.518154 3.074230 1.760814 0.000000 16 H 6.466182 2.592364 3.134209 3.074233 2.521368 17 H 6.701485 3.134209 2.592364 2.521368 3.074233 18 H 8.313414 4.922920 4.922920 3.798300 3.798300 19 H 7.243892 4.463662 4.801035 3.153612 2.613231 20 H 7.456211 4.801035 4.463662 2.613231 3.153612 16 17 18 19 20 16 H 0.000000 17 H 1.756922 0.000000 18 H 2.502341 2.502341 0.000000 19 H 2.528174 3.082381 1.770708 0.000000 20 H 3.082381 2.528174 1.770708 1.769802 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 2.671618 0.509112 0.000000 2 6 0 2.130390 -0.574897 -0.000000 3 8 0 0.788058 -0.742920 -0.000000 4 6 0 0.000000 0.468745 0.000000 5 6 0 -3.883697 0.895328 0.000000 6 6 0 -2.402135 1.285155 0.000000 7 6 0 -1.467118 0.068258 0.000000 8 6 0 2.838657 -1.910484 -0.000000 9 1 0 3.917151 -1.749376 -0.000000 10 1 0 2.548687 -2.491328 0.881768 11 1 0 2.548687 -2.491328 -0.881768 12 1 0 0.261492 1.062256 -0.883054 13 1 0 0.261492 1.062256 0.883054 14 1 0 -1.667140 -0.556840 0.880407 15 1 0 -1.667140 -0.556840 -0.880407 16 1 0 -2.188310 1.910076 -0.878461 17 1 0 -2.188310 1.910076 0.878461 18 1 0 -4.527863 1.781584 0.000000 19 1 0 -4.136369 0.298651 -0.884901 20 1 0 -4.136369 0.298651 0.884901 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9915553 0.7069344 0.6550586 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 375.3451678568 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= 3.38D-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) = -386.334698728 A.U. after 13 cycles NFock= 13 Conv=0.71D-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 -- -19.18469 -19.12981 -10.31138 -10.23808 -10.19360 Alpha occ. eigenvalues -- -10.18905 -10.18745 -10.17866 -1.09416 -1.00720 Alpha occ. eigenvalues -- -0.80499 -0.75941 -0.72000 -0.64337 -0.58800 Alpha occ. eigenvalues -- -0.56054 -0.49722 -0.48479 -0.46409 -0.46043 Alpha occ. eigenvalues -- -0.42880 -0.42534 -0.40580 -0.39987 -0.38349 Alpha occ. eigenvalues -- -0.35706 -0.35460 -0.34160 -0.33691 -0.33261 Alpha occ. eigenvalues -- -0.29550 -0.26573 Alpha virt. eigenvalues -- 0.01731 0.08694 0.10799 0.12049 0.12448 Alpha virt. eigenvalues -- 0.13079 0.14172 0.16140 0.16914 0.17261 Alpha virt. eigenvalues -- 0.18336 0.18985 0.19306 0.20548 0.22356 Alpha virt. eigenvalues -- 0.24220 0.25327 0.27077 0.30314 0.36703 Alpha virt. eigenvalues -- 0.49619 0.51795 0.52709 0.53190 0.54466 Alpha virt. eigenvalues -- 0.56519 0.57194 0.57626 0.59887 0.61709 Alpha virt. eigenvalues -- 0.63830 0.66149 0.69046 0.69106 0.69620 Alpha virt. eigenvalues -- 0.76870 0.79459 0.80201 0.84032 0.84483 Alpha virt. eigenvalues -- 0.85196 0.86033 0.89191 0.89962 0.90597 Alpha virt. eigenvalues -- 0.91309 0.92243 0.93580 0.94597 0.96563 Alpha virt. eigenvalues -- 0.97460 0.98856 1.00037 1.03718 1.10046 Alpha virt. eigenvalues -- 1.14737 1.18624 1.23432 1.33237 1.36964 Alpha virt. eigenvalues -- 1.38674 1.40526 1.45701 1.47980 1.49822 Alpha virt. eigenvalues -- 1.55076 1.62031 1.68639 1.70142 1.76833 Alpha virt. eigenvalues -- 1.77025 1.80658 1.82058 1.85648 1.90439 Alpha virt. eigenvalues -- 1.90539 1.93521 1.94389 1.97303 2.00853 Alpha virt. eigenvalues -- 2.01205 2.01590 2.04357 2.12049 2.16469 Alpha virt. eigenvalues -- 2.17065 2.19902 2.26502 2.27525 2.29189 Alpha virt. eigenvalues -- 2.37589 2.38076 2.40387 2.41166 2.48087 Alpha virt. eigenvalues -- 2.56103 2.62370 2.68173 2.68356 2.72692 Alpha virt. eigenvalues -- 2.78930 2.95687 3.03557 3.13997 3.99696 Alpha virt. eigenvalues -- 4.09320 4.13585 4.17394 4.26266 4.37195 Alpha virt. eigenvalues -- 4.45597 4.53275 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18469 -19.12981 -10.31138 -10.23808 -10.19360 1 1 O 1S -0.00006 0.99270 -0.00010 0.00000 -0.00002 2 2S 0.00016 0.02552 0.00058 -0.00000 -0.00010 3 2PX 0.00006 -0.00054 -0.00008 0.00003 0.00000 4 2PY -0.00001 -0.00105 0.00004 0.00003 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00084 0.01501 -0.00401 -0.00051 0.00030 7 3PX -0.00018 -0.00091 0.00171 0.00016 -0.00055 8 3PY 0.00039 -0.00169 0.00162 -0.00007 0.00009 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00004 -0.00813 0.00016 0.00004 0.00005 11 4YY -0.00002 -0.00779 0.00008 0.00003 0.00000 12 4ZZ 0.00012 -0.00830 0.00052 -0.00007 -0.00013 13 4XY -0.00005 0.00028 -0.00033 -0.00003 0.00010 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 0.00002 -0.00001 0.99294 0.00001 -0.00115 17 2S 0.00034 0.00041 0.04825 -0.00020 -0.00032 18 2PX -0.00039 -0.00005 -0.00074 0.00008 -0.00008 19 2PY -0.00005 -0.00008 0.00060 -0.00011 0.00018 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00138 -0.00294 -0.00699 0.00001 0.00440 22 3PX 0.00191 -0.00174 -0.00102 -0.00110 0.00247 23 3PY 0.00047 -0.00363 0.00460 0.00158 -0.00287 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00017 -0.00022 -0.00848 0.00013 -0.00032 26 4YY 0.00009 -0.00078 -0.00842 0.00006 -0.00047 27 4ZZ -0.00001 -0.00006 -0.00954 -0.00006 -0.00014 28 4XY 0.00011 -0.00040 0.00046 -0.00002 0.00010 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.99267 0.00009 0.00001 -0.00010 -0.00005 32 2S 0.02571 0.00005 0.00052 -0.00013 -0.00025 33 2PX 0.00041 0.00003 -0.00004 0.00003 -0.00010 34 2PY 0.00077 -0.00008 0.00012 -0.00001 0.00007 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01355 -0.00046 -0.00199 0.00206 0.00088 37 3PX 0.00031 -0.00029 -0.00131 -0.00031 0.00078 38 3PY 0.00021 0.00062 -0.00153 -0.00025 -0.00025 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00836 0.00003 -0.00059 -0.00033 0.00001 41 4YY -0.00838 0.00004 0.00015 -0.00067 -0.00012 42 4ZZ -0.00830 -0.00000 0.00051 0.00003 -0.00024 43 4XY 0.00003 -0.00008 -0.00018 0.00033 0.00001 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 0.00001 -0.00001 -0.00004 0.99304 -0.00003 47 2S 0.00015 0.00001 -0.00023 0.04947 -0.00012 48 2PX 0.00015 0.00003 0.00002 0.00055 -0.00002 49 2PY -0.00034 0.00010 -0.00010 -0.00070 -0.00005 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00194 0.00007 0.00129 -0.01686 0.00066 52 3PX -0.00020 -0.00046 0.00064 0.00049 0.00067 53 3PY 0.00084 -0.00004 -0.00057 0.00021 -0.00020 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00013 0.00002 0.00012 -0.00891 0.00001 56 4YY 0.00034 -0.00008 0.00008 -0.00875 0.00002 57 4ZZ 0.00002 -0.00003 -0.00000 -0.00884 -0.00003 58 4XY -0.00017 0.00005 -0.00016 -0.00013 -0.00004 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 -0.00000 -0.00006 -0.00001 62 2S 0.00001 0.00001 -0.00003 -0.00017 -0.00002 63 2PX 0.00002 0.00000 0.00004 -0.00002 0.00000 64 2PY -0.00000 -0.00001 -0.00001 0.00003 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00002 -0.00009 0.00039 0.00101 0.00014 67 3PX -0.00002 -0.00006 0.00009 0.00056 0.00007 68 3PY -0.00004 0.00003 0.00013 -0.00019 0.00002 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00001 -0.00000 0.00002 0.00000 0.00000 71 4YY -0.00001 0.00001 -0.00000 -0.00007 -0.00000 72 4ZZ 0.00002 0.00000 -0.00000 -0.00005 -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 0.00001 -0.00007 -0.00003 77 2S 0.00013 -0.00001 0.00007 -0.00014 -0.00001 78 2PX 0.00000 0.00001 -0.00006 -0.00010 -0.00002 79 2PY 0.00001 -0.00000 0.00001 -0.00003 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00104 0.00013 -0.00077 0.00020 -0.00003 82 3PX -0.00044 -0.00001 0.00021 0.00073 0.00016 83 3PY 0.00034 -0.00004 0.00034 0.00031 0.00002 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00002 0.00000 -0.00000 -0.00005 -0.00001 86 4YY 0.00003 -0.00000 -0.00001 -0.00002 -0.00000 87 4ZZ 0.00004 -0.00000 0.00003 -0.00006 -0.00000 88 4XY 0.00003 -0.00000 0.00001 -0.00002 -0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.00002 0.00001 0.00003 0.00217 -0.00007 92 2S 0.00000 0.00007 0.00009 -0.00011 -0.00004 93 2PX 0.00008 -0.00000 0.00008 -0.00020 0.00000 94 2PY -0.00005 0.00000 -0.00008 -0.00007 0.00001 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00115 -0.00053 -0.00013 0.00387 0.00031 97 3PX -0.00025 -0.00021 -0.00069 0.00235 0.00011 98 3PY 0.00066 -0.00009 0.00061 0.00038 0.00001 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00007 -0.00001 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-0.00001 -0.00001 140 2S -0.00003 -0.00002 -0.00010 0.00015 0.00000 141 19 H 1S -0.00000 0.00001 -0.00000 -0.00006 -0.00001 142 2S -0.00000 0.00000 -0.00000 -0.00007 0.00000 143 20 H 1S -0.00000 0.00001 -0.00000 -0.00006 -0.00001 144 2S -0.00000 0.00000 -0.00000 -0.00007 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18905 -10.18745 -10.17866 -1.09416 -1.00720 1 1 O 1S 0.00000 -0.00001 -0.00000 -0.09958 -0.17024 2 2S 0.00002 -0.00004 0.00000 0.21399 0.36729 3 2PX -0.00000 0.00004 0.00001 -0.05187 -0.05261 4 2PY 0.00001 -0.00001 -0.00000 -0.08097 -0.12315 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00015 -0.00002 -0.00010 0.20417 0.36104 7 3PX 0.00009 -0.00008 0.00001 -0.02778 -0.01734 8 3PY 0.00005 0.00006 0.00003 -0.02814 -0.04288 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00001 -0.00001 0.00000 -0.00130 -0.00736 11 4YY -0.00000 -0.00004 -0.00001 0.00333 0.00408 12 4ZZ 0.00002 -0.00007 -0.00002 -0.00413 -0.00719 13 4XY -0.00002 -0.00001 -0.00001 0.00858 0.00635 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 0.00000 -0.00001 -0.00000 -0.11574 -0.05856 17 2S 0.00001 -0.00001 -0.00001 0.22451 0.11685 18 2PX -0.00004 -0.00002 0.00001 -0.05859 0.16104 19 2PY -0.00001 -0.00003 -0.00002 0.06970 0.16525 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00028 0.00006 0.00003 0.05162 0.04038 22 3PX -0.00024 -0.00021 -0.00015 0.01910 -0.01531 23 3PY 0.00012 0.00053 0.00031 -0.03439 -0.02879 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00007 0.00002 0.00002 0.00831 -0.02450 26 4YY 0.00002 0.00002 0.00000 -0.00272 0.02066 27 4ZZ -0.00001 0.00001 -0.00001 -0.02007 -0.01043 28 4XY 0.00003 -0.00000 0.00001 0.01116 0.01511 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S -0.00003 0.00003 0.00000 -0.16237 0.12238 32 2S -0.00013 0.00007 0.00001 0.35400 -0.26826 33 2PX 0.00007 0.00005 0.00000 0.06624 -0.00810 34 2PY -0.00001 0.00001 0.00001 0.06919 -0.04193 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00059 -0.00076 -0.00008 0.35927 -0.29277 37 3PX -0.00062 -0.00001 0.00000 0.03205 -0.00049 38 3PY 0.00016 -0.00026 -0.00006 0.04671 -0.02063 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00011 0.00015 -0.00001 0.01018 0.00210 41 4YY -0.00009 0.00006 0.00001 0.00134 -0.00113 42 4ZZ -0.00011 0.00001 -0.00000 -0.00952 0.00613 43 4XY -0.00006 0.00000 -0.00000 0.00008 0.00689 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 -0.00014 -0.00240 -0.00002 -0.04604 0.04102 47 2S -0.00009 -0.00042 -0.00020 0.08735 -0.07956 48 2PX 0.00006 0.00016 0.00004 0.04137 -0.02744 49 2PY -0.00001 0.00007 -0.00002 -0.05140 0.04860 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00007 0.00568 0.00153 0.00856 -0.02454 52 3PX 0.00003 -0.00279 -0.00093 0.00762 0.00462 53 3PY 0.00059 -0.00082 0.00000 0.00955 -0.00638 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00009 -0.00033 0.00002 0.00199 0.00081 56 4YY -0.00009 -0.00015 -0.00007 0.00647 -0.00581 57 4ZZ -0.00006 -0.00007 -0.00007 -0.00448 0.00367 58 4XY -0.00000 -0.00011 0.00001 -0.01003 0.00788 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 0.00999 -0.00110 0.99288 -0.00018 0.00034 62 2S 0.00022 -0.00015 0.04998 0.00007 -0.00075 63 2PX -0.00008 -0.00010 0.00003 -0.00007 -0.00037 64 2PY -0.00006 0.00005 -0.00005 0.00022 -0.00008 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00476 -0.00025 -0.01733 -0.00149 0.00172 67 3PX 0.00214 -0.00025 -0.00113 0.00018 0.00091 68 3PY 0.00050 -0.00024 0.00003 -0.00260 0.00159 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00049 -0.00003 -0.00921 -0.00003 -0.00002 71 4YY -0.00026 0.00003 -0.00907 -0.00015 0.00007 72 4ZZ -0.00018 -0.00007 -0.00908 -0.00003 -0.00003 73 4XY -0.00012 -0.00000 -0.00004 -0.00006 0.00005 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 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4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00113 121 9 H 1S -0.00090 -0.00080 0.00039 -0.00000 -0.00000 122 2S -0.00194 -0.00190 0.00007 -0.00000 -0.00000 123 10 H 1S -0.00027 0.00271 0.00037 0.00080 0.00262 124 2S -0.00010 0.00244 0.00006 0.00016 0.00053 125 11 H 1S -0.00027 0.00271 0.00037 0.00080 0.00262 126 2S -0.00010 0.00244 0.00006 0.00016 0.00053 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 0.21024 122 2S 0.09602 0.11899 123 10 H 1S -0.00040 -0.00503 0.20938 124 2S -0.00560 -0.01147 0.09829 0.12143 125 11 H 1S -0.00040 -0.00503 -0.00034 -0.00529 0.20938 126 2S -0.00560 -0.01147 -0.00529 -0.01381 0.09829 127 12 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 128 2S 0.00000 0.00001 -0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 130 2S 0.00000 0.00001 0.00000 -0.00002 -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 126 127 128 129 130 126 2S 0.12143 127 12 H 1S 0.00000 0.21745 128 2S -0.00002 0.10917 0.15452 129 13 H 1S 0.00000 -0.00055 -0.00890 0.21745 130 2S 0.00000 -0.00890 -0.02839 0.10917 0.15452 131 14 H 1S 0.00000 0.00000 0.00038 -0.00001 -0.00073 132 2S 0.00000 0.00044 0.00490 -0.00081 -0.00492 133 15 H 1S 0.00000 -0.00001 -0.00073 0.00000 0.00038 134 2S 0.00000 -0.00081 -0.00492 0.00044 0.00490 135 16 H 1S -0.00000 -0.00000 0.00036 0.00000 -0.00001 136 2S 0.00000 0.00039 0.00389 -0.00003 -0.00050 137 17 H 1S 0.00000 0.00000 -0.00001 -0.00000 0.00036 138 2S 0.00000 -0.00003 -0.00050 0.00039 0.00389 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 131 132 133 134 135 131 14 H 1S 0.21405 132 2S 0.11119 0.15697 133 15 H 1S -0.00048 -0.00746 0.21405 134 2S -0.00746 -0.02298 0.11119 0.15697 135 16 H 1S 0.00000 0.00041 -0.00001 -0.00065 0.21474 136 2S 0.00042 0.00486 -0.00066 -0.00400 0.11443 137 17 H 1S -0.00001 -0.00065 0.00000 0.00041 -0.00049 138 2S -0.00066 -0.00400 0.00042 0.00486 -0.00778 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 0.00037 0.00384 -0.00059 143 20 H 1S -0.00000 0.00036 -0.00000 -0.00002 0.00000 144 2S 0.00037 0.00384 -0.00002 -0.00034 0.00041 136 137 138 139 140 136 2S 0.16040 137 17 H 1S -0.00778 0.21474 138 2S -0.02375 0.11443 0.16040 139 18 H 1S -0.00046 -0.00001 -0.00046 0.21186 140 2S -0.00183 -0.00044 -0.00183 0.10857 0.14201 141 19 H 1S -0.00059 0.00000 0.00037 -0.00042 -0.00633 142 2S -0.00327 0.00041 0.00437 -0.00641 -0.01758 143 20 H 1S 0.00037 -0.00001 -0.00059 -0.00042 -0.00633 144 2S 0.00437 -0.00059 -0.00327 -0.00641 -0.01758 141 142 143 144 141 19 H 1S 0.21169 142 2S 0.10890 0.14472 143 20 H 1S -0.00043 -0.00659 0.21169 144 2S -0.00659 -0.01878 0.10890 0.14472 Gross orbital populations: 1 1 1 O 1S 1.99251 2 2S 0.90447 3 2PX 1.07214 4 2PY 0.96231 5 2PZ 0.84305 6 3S 1.03624 7 3PX 0.63539 8 3PY 0.46210 9 3PZ 0.56636 10 4XX -0.01131 11 4YY -0.00325 12 4ZZ -0.00959 13 4XY 0.00825 14 4XZ 0.00229 15 4YZ 0.00846 16 2 C 1S 1.99201 17 2S 0.73241 18 2PX 0.65633 19 2PY 0.76871 20 2PZ 0.50188 21 3S 0.28729 22 3PX 0.06421 23 3PY 0.04266 24 3PZ 0.27630 25 4XX 0.01608 26 4YY 0.01927 27 4ZZ -0.02929 28 4XY 0.03689 29 4XZ 0.01689 30 4YZ 0.01617 31 3 O 1S 1.99232 32 2S 0.89803 33 2PX 0.87142 34 2PY 0.97675 35 2PZ 1.07240 36 3S 0.99624 37 3PX 0.40604 38 3PY 0.55330 39 3PZ 0.68061 40 4XX 0.01228 41 4YY -0.00183 42 4ZZ -0.01442 43 4XY 0.00765 44 4XZ 0.00453 45 4YZ 0.00321 46 4 C 1S 1.99202 47 2S 0.69610 48 2PX 0.67698 49 2PY 0.60883 50 2PZ 0.76045 51 3S 0.52965 52 3PX 0.21249 53 3PY 0.17987 54 3PZ 0.32891 55 4XX -0.00218 56 4YY 0.00169 57 4ZZ 0.00657 58 4XY 0.01646 59 4XZ 0.00655 60 4YZ 0.01721 61 5 C 1S 1.99188 62 2S 0.67714 63 2PX 0.69188 64 2PY 0.71374 65 2PZ 0.71514 66 3S 0.63572 67 3PX 0.28753 68 3PY 0.34559 69 3PZ 0.35471 70 4XX -0.00233 71 4YY 0.00186 72 4ZZ 0.00493 73 4XY 0.00939 74 4XZ 0.00427 75 4YZ 0.00946 76 6 C 1S 1.99208 77 2S 0.67892 78 2PX 0.68802 79 2PY 0.69498 80 2PZ 0.71802 81 3S 0.59722 82 3PX 0.24874 83 3PY 0.28404 84 3PZ 0.33098 85 4XX -0.00318 86 4YY -0.00295 87 4ZZ 0.00497 88 4XY 0.00881 89 4XZ 0.00450 90 4YZ 0.01325 91 7 C 1S 1.99211 92 2S 0.68097 93 2PX 0.69005 94 2PY 0.70172 95 2PZ 0.72245 96 3S 0.59794 97 3PX 0.23563 98 3PY 0.27899 99 3PZ 0.34688 100 4XX -0.00289 101 4YY -0.00234 102 4ZZ 0.00555 103 4XY 0.00702 104 4XZ 0.00419 105 4YZ 0.01340 106 8 C 1S 1.99187 107 2S 0.67935 108 2PX 0.72821 109 2PY 0.70153 110 2PZ 0.72444 111 3S 0.64726 112 3PX 0.34225 113 3PY 0.31054 114 3PZ 0.37078 115 4XX 0.00620 116 4YY -0.00216 117 4ZZ 0.00602 118 4XY 0.00586 119 4XZ 0.00274 120 4YZ 0.00853 121 9 H 1S 0.52286 122 2S 0.29555 123 10 H 1S 0.51992 124 2S 0.29988 125 11 H 1S 0.51992 126 2S 0.29988 127 12 H 1S 0.53318 128 2S 0.31190 129 13 H 1S 0.53318 130 2S 0.31190 131 14 H 1S 0.52925 132 2S 0.32606 133 15 H 1S 0.52925 134 2S 0.32606 135 16 H 1S 0.53071 136 2S 0.33205 137 17 H 1S 0.53071 138 2S 0.33205 139 18 H 1S 0.52673 140 2S 0.32696 141 19 H 1S 0.52667 142 2S 0.32846 143 20 H 1S 0.52667 144 2S 0.32846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.026554 0.570444 -0.079316 0.003022 0.000000 0.000012 2 C 0.570444 4.293031 0.248553 -0.012646 0.000001 -0.000035 3 O -0.079316 0.248553 8.294447 0.186597 -0.000036 0.002197 4 C 0.003022 -0.012646 0.186597 4.851128 0.003211 -0.038460 5 C 0.000000 0.000001 -0.000036 0.003211 5.054749 0.375097 6 C 0.000012 -0.000035 0.002197 -0.038460 0.375097 4.966481 7 C 0.001112 0.005301 -0.037675 0.367945 -0.040842 0.368141 8 C -0.070610 0.367454 -0.101069 0.006119 -0.000000 0.000003 9 H 0.003686 -0.023862 0.003472 -0.000189 0.000000 -0.000000 10 H 0.001140 -0.020812 0.002811 -0.000112 -0.000000 -0.000000 11 H 0.001140 -0.020812 0.002811 -0.000112 -0.000000 -0.000000 12 H 0.006140 -0.004346 -0.034170 0.370623 -0.000064 -0.000488 13 H 0.006140 -0.004346 -0.034170 0.370623 -0.000064 -0.000488 14 H -0.000010 -0.000065 0.002055 -0.034857 -0.003255 -0.035675 15 H -0.000010 -0.000065 0.002055 -0.034857 -0.003255 -0.035675 16 H -0.000002 -0.000002 -0.000012 -0.003209 -0.037591 0.377445 17 H -0.000002 -0.000002 -0.000012 -0.003209 -0.037591 0.377445 18 H 0.000000 -0.000000 0.000000 -0.000122 0.373787 -0.027937 19 H -0.000000 0.000000 -0.000000 0.000049 0.378372 -0.034831 20 H -0.000000 0.000000 -0.000000 0.000049 0.378372 -0.034831 7 8 9 10 11 12 1 O 0.001112 -0.070610 0.003686 0.001140 0.001140 0.006140 2 C 0.005301 0.367454 -0.023862 -0.020812 -0.020812 -0.004346 3 O -0.037675 -0.101069 0.003472 0.002811 0.002811 -0.034170 4 C 0.367945 0.006119 -0.000189 -0.000112 -0.000112 0.370623 5 C -0.040842 -0.000000 0.000000 -0.000000 -0.000000 -0.000064 6 C 0.368141 0.000003 -0.000000 -0.000000 -0.000000 -0.000488 7 C 5.036590 -0.000083 0.000001 -0.000022 -0.000022 -0.039726 8 C -0.000083 5.248910 0.359037 0.356665 0.356665 0.000178 9 H 0.000001 0.359037 0.521259 -0.022509 -0.022509 0.000011 10 H -0.000022 0.356665 -0.022509 0.527388 -0.024740 0.000003 11 H -0.000022 0.356665 -0.022509 -0.024740 0.527388 -0.000017 12 H -0.039726 0.000178 0.000011 0.000003 -0.000017 0.590301 13 H -0.039726 0.000178 0.000011 -0.000017 0.000003 -0.046735 14 H 0.368302 -0.000015 0.000000 0.000002 0.000003 0.005722 15 H 0.368302 -0.000015 0.000000 0.000003 0.000002 -0.006462 16 H -0.040492 -0.000000 0.000000 0.000000 0.000000 0.004641 17 H -0.040492 -0.000000 0.000000 0.000000 0.000000 -0.000535 18 H 0.003941 0.000000 -0.000000 -0.000000 -0.000000 0.000004 19 H -0.004446 0.000000 0.000000 0.000000 0.000000 0.000004 20 H -0.004446 0.000000 0.000000 0.000000 0.000000 0.000004 13 14 15 16 17 18 1 O 0.006140 -0.000010 -0.000010 -0.000002 -0.000002 0.000000 2 C -0.004346 -0.000065 -0.000065 -0.000002 -0.000002 -0.000000 3 O -0.034170 0.002055 0.002055 -0.000012 -0.000012 0.000000 4 C 0.370623 -0.034857 -0.034857 -0.003209 -0.003209 -0.000122 5 C -0.000064 -0.003255 -0.003255 -0.037591 -0.037591 0.373787 6 C -0.000488 -0.035675 -0.035675 0.377445 0.377445 -0.027937 7 C -0.039726 0.368302 0.368302 -0.040492 -0.040492 0.003941 8 C 0.000178 -0.000015 -0.000015 -0.000000 -0.000000 0.000000 9 H 0.000011 0.000000 0.000000 0.000000 0.000000 -0.000000 10 H -0.000017 0.000002 0.000003 0.000000 0.000000 -0.000000 11 H 0.000003 0.000003 0.000002 0.000000 0.000000 -0.000000 12 H -0.046735 0.005722 -0.006462 0.004641 -0.000535 0.000004 13 H 0.590301 -0.006462 0.005722 -0.000535 0.004641 0.000004 14 H -0.006462 0.593401 -0.038378 0.005692 -0.005322 -0.000020 15 H 0.005722 -0.038378 0.593401 -0.005322 0.005692 -0.000020 16 H -0.000535 0.005692 -0.005322 0.604000 -0.039804 -0.002745 17 H 0.004641 -0.005322 0.005692 -0.039804 0.604000 -0.002745 18 H 0.000004 -0.000020 -0.000020 -0.002745 -0.002745 0.571010 19 H 0.000004 -0.000374 0.004568 -0.004455 0.005153 -0.030735 20 H 0.000004 0.004568 -0.000374 0.005153 -0.004455 -0.030735 19 20 1 O -0.000000 -0.000000 2 C 0.000000 0.000000 3 O -0.000000 -0.000000 4 C 0.000049 0.000049 5 C 0.378372 0.378372 6 C -0.034831 -0.034831 7 C -0.004446 -0.004446 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 0.000004 0.000004 13 H 0.000004 0.000004 14 H -0.000374 0.004568 15 H 0.004568 -0.000374 16 H -0.004455 0.005153 17 H 0.005153 -0.004455 18 H -0.030735 -0.030735 19 H 0.574213 -0.032395 20 H -0.032395 0.574213 Mulliken charges: 1 1 O -0.469439 2 C 0.602209 3 O -0.458538 4 C -0.031594 5 C -0.440892 6 C -0.258399 7 C -0.271663 8 C -0.523417 9 H 0.181591 10 H 0.180201 11 H 0.180201 12 H 0.154914 13 H 0.154914 14 H 0.144690 15 H 0.144690 16 H 0.137237 17 H 0.137237 18 H 0.146314 19 H 0.144873 20 H 0.144873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.469439 2 C 0.602209 3 O -0.458538 4 C 0.278234 5 C -0.004832 6 C 0.016076 7 C 0.017716 8 C 0.018574 Electronic spatial extent (au): = 1743.6061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6299 Y= -1.2128 Z= -0.0000 Tot= 2.0316 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5207 YY= -48.4230 ZZ= -48.1288 XY= -7.0267 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8298 YY= 1.2678 ZZ= 1.5620 XY= -7.0267 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.2394 YYY= -5.1501 ZZZ= -0.0000 XYY= 7.9997 XXY= -18.9690 XXZ= -0.0000 XZZ= 5.5552 YZZ= -1.5820 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1860.2844 YYYY= -397.6953 ZZZZ= -78.7709 XXXY= 210.4215 XXXZ= 0.0000 YYYX= 256.6457 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -356.8709 XXZZ= -312.9198 YYZZ= -75.9164 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 89.0592 N-N= 3.753451678568D+02 E-N=-1.650507792100D+03 KE= 3.827229194503D+02 Symmetry A' KE= 3.644920511398D+02 Symmetry A" KE= 1.823086831044D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.184695 29.024763 2 O -19.129809 29.027086 3 O -10.311379 15.887010 4 O -10.238081 15.886548 5 O -10.193597 15.880795 6 O -10.189046 15.884993 7 O -10.187445 15.884725 8 O -10.178663 15.882690 9 O -1.094164 2.476418 10 O -1.007200 2.801918 11 O -0.804993 1.401477 12 O -0.759405 1.478463 13 O -0.719996 1.458582 14 O -0.643368 1.563418 15 O -0.587997 1.233682 16 O -0.560544 1.841961 17 O -0.497222 1.074846 18 O -0.484789 1.609182 19 O -0.464088 1.983443 20 O -0.460435 1.083929 21 O -0.428800 1.012179 22 O -0.425337 1.269606 23 O -0.405800 1.216414 24 O -0.399866 1.363873 25 O -0.383487 1.251686 26 O -0.357063 1.877921 27 O -0.354601 1.396818 28 O -0.341599 1.270474 29 O -0.336911 1.637007 30 O -0.332608 1.090733 31 O -0.295501 2.205244 32 O -0.265726 2.403577 33 V 0.017307 2.072530 34 V 0.086936 0.933593 35 V 0.107992 1.245539 36 V 0.120492 1.181626 37 V 0.124476 0.870826 38 V 0.130789 1.373727 39 V 0.141721 1.002277 40 V 0.161402 1.066464 41 V 0.169137 0.983594 42 V 0.172609 1.078258 43 V 0.183360 0.981358 44 V 0.189851 0.954673 45 V 0.193056 1.360337 46 V 0.205477 1.131622 47 V 0.223561 1.991787 48 V 0.242196 1.410690 49 V 0.253273 1.799745 50 V 0.270772 1.758298 51 V 0.303139 2.324256 52 V 0.367027 2.001582 53 V 0.496193 1.887699 54 V 0.517951 2.063857 55 V 0.527091 1.854860 56 V 0.531905 1.828115 57 V 0.544658 1.594688 58 V 0.565192 1.701232 59 V 0.571945 2.541143 60 V 0.576255 2.009820 61 V 0.598866 1.988558 62 V 0.617094 1.860262 63 V 0.638298 2.369262 64 V 0.661493 2.945132 65 V 0.690463 2.667177 66 V 0.691056 3.002104 67 V 0.696202 2.072029 68 V 0.768701 2.429812 69 V 0.794585 2.347976 70 V 0.802008 2.766173 71 V 0.840317 2.587768 72 V 0.844828 2.594326 73 V 0.851965 2.608367 74 V 0.860332 2.473357 75 V 0.891910 2.520969 76 V 0.899621 2.539242 77 V 0.905967 2.641643 78 V 0.913090 2.463755 79 V 0.922425 2.527923 80 V 0.935804 2.709184 81 V 0.945973 2.649942 82 V 0.965626 2.357581 83 V 0.974603 2.730451 84 V 0.988560 3.257459 85 V 1.000371 2.308979 86 V 1.037175 2.709265 87 V 1.100462 2.887532 88 V 1.147370 2.949620 89 V 1.186239 2.894777 90 V 1.234316 2.632870 91 V 1.332365 2.414818 92 V 1.369642 2.520001 93 V 1.386740 2.549214 94 V 1.405261 2.437271 95 V 1.457011 2.632544 96 V 1.479803 2.657124 97 V 1.498221 2.930405 98 V 1.550760 2.852309 99 V 1.620309 2.813363 100 V 1.686388 3.111412 101 V 1.701419 3.006313 102 V 1.768328 2.909579 103 V 1.770246 2.952489 104 V 1.806585 2.851602 105 V 1.820582 3.415647 106 V 1.856479 3.049366 107 V 1.904385 3.264770 108 V 1.905392 3.110033 109 V 1.935211 3.228687 110 V 1.943888 3.327023 111 V 1.973026 3.221603 112 V 2.008533 3.376656 113 V 2.012047 3.540676 114 V 2.015896 3.267205 115 V 2.043573 3.709699 116 V 2.120490 3.650199 117 V 2.164692 3.489476 118 V 2.170648 3.470184 119 V 2.199019 3.685743 120 V 2.265020 3.619658 121 V 2.275251 3.697950 122 V 2.291887 3.625696 123 V 2.375888 3.727882 124 V 2.380761 3.953473 125 V 2.403866 3.752138 126 V 2.411657 3.939133 127 V 2.480868 3.789587 128 V 2.561030 4.177047 129 V 2.623701 4.295606 130 V 2.681730 3.946245 131 V 2.683563 4.338330 132 V 2.726924 4.801041 133 V 2.789302 4.489513 134 V 2.956875 4.940417 135 V 3.035571 4.959870 136 V 3.139965 4.923520 137 V 3.996956 10.499679 138 V 4.093196 10.610877 139 V 4.135846 10.318140 140 V 4.173936 10.706490 141 V 4.262660 10.329494 142 V 4.371952 10.362088 143 V 4.455974 10.357633 144 V 4.532748 10.426033 Total kinetic energy from orbitals= 3.827229194503D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/514261/Gau-11325.EIn" output file "/scratch/webmo-13362/514261/Gau-11325.EOu" message file "/scratch/webmo-13362/514261/Gau-11325.EMs" fchk file "/scratch/webmo-13362/514261/Gau-11325.EFC" mat. el file "/scratch/webmo-13362/514261/Gau-11325.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/514261/Gau-11325.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 (0°) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 O 1 s Cor( 1s) 2.00000 -19.12970 2 O 1 s Val( 2s) 1.70479 -0.65934 3 O 1 s Ryd( 3s) 0.00051 1.88661 4 O 1 s Ryd( 4s) 0.00005 3.56635 5 O 1 px Val( 2p) 1.79287 -0.25242 6 O 1 px Ryd( 3p) 0.00148 1.21063 7 O 1 py Val( 2p) 1.64529 -0.26874 8 O 1 py Ryd( 3p) 0.00045 1.30149 9 O 1 pz Val( 2p) 1.43797 -0.23593 10 O 1 pz Ryd( 3p) 0.00055 1.03107 11 O 1 dxy Ryd( 3d) 0.00429 2.32874 12 O 1 dxz Ryd( 3d) 0.00089 1.86512 13 O 1 dyz Ryd( 3d) 0.00335 1.97014 14 O 1 dx2y2 Ryd( 3d) 0.00426 2.23707 15 O 1 dz2 Ryd( 3d) 0.00140 2.06788 16 C 2 s Cor( 1s) 2.00000 -10.31135 17 C 2 s Val( 2s) 0.78658 -0.10235 18 C 2 s Ryd( 3s) 0.00332 1.49024 19 C 2 s Ryd( 4s) 0.00034 3.24898 20 C 2 px Val( 2p) 0.72334 0.03736 21 C 2 px Ryd( 3p) 0.01129 0.73780 22 C 2 py Val( 2p) 0.85130 0.03800 23 C 2 py Ryd( 3p) 0.01593 0.85677 24 C 2 pz Val( 2p) 0.76701 -0.12003 25 C 2 pz Ryd( 3p) 0.00178 0.58564 26 C 2 dxy Ryd( 3d) 0.00265 2.55486 27 C 2 dxz Ryd( 3d) 0.00194 2.02141 28 C 2 dyz Ryd( 3d) 0.00181 2.07434 29 C 2 dx2y2 Ryd( 3d) 0.00410 2.49516 30 C 2 dz2 Ryd( 3d) 0.00043 2.30646 31 O 3 s Cor( 1s) 2.00000 -19.18464 32 O 3 s Val( 2s) 1.62764 -0.71808 33 O 3 s Ryd( 3s) 0.00148 1.84952 34 O 3 s Ryd( 4s) 0.00008 3.79640 35 O 3 px Val( 2p) 1.46741 -0.30105 36 O 3 px Ryd( 3p) 0.00094 1.41629 37 O 3 py Val( 2p) 1.66413 -0.31412 38 O 3 py Ryd( 3p) 0.00141 1.30007 39 O 3 pz Val( 2p) 1.79309 -0.31250 40 O 3 pz Ryd( 3p) 0.00175 1.09702 41 O 3 dxy Ryd( 3d) 0.00191 2.31303 42 O 3 dxz Ryd( 3d) 0.00098 1.94498 43 O 3 dyz Ryd( 3d) 0.00124 1.90914 44 O 3 dx2y2 Ryd( 3d) 0.00236 2.38577 45 O 3 dz2 Ryd( 3d) 0.00138 2.14127 46 C 4 s Cor( 1s) 1.99999 -10.23804 47 C 4 s Val( 2s) 1.03706 -0.18688 48 C 4 s Ryd( 3s) 0.00238 1.28350 49 C 4 s Ryd( 4s) 0.00005 4.30050 50 C 4 px Val( 2p) 0.94714 -0.05306 51 C 4 px Ryd( 3p) 0.00403 0.77800 52 C 4 py Val( 2p) 0.86765 -0.05469 53 C 4 py Ryd( 3p) 0.00293 0.64522 54 C 4 pz Val( 2p) 1.24224 -0.09538 55 C 4 pz Ryd( 3p) 0.00176 0.76508 56 C 4 dxy Ryd( 3d) 0.00155 2.19087 57 C 4 dxz Ryd( 3d) 0.00067 1.90889 58 C 4 dyz Ryd( 3d) 0.00199 2.14041 59 C 4 dx2y2 Ryd( 3d) 0.00101 2.18392 60 C 4 dz2 Ryd( 3d) 0.00107 2.15210 61 C 5 s Cor( 1s) 1.99999 -10.17863 62 C 5 s Val( 2s) 1.10808 -0.18583 63 C 5 s Ryd( 3s) 0.00029 1.26844 64 C 5 s Ryd( 4s) 0.00003 4.25070 65 C 5 px Val( 2p) 1.08965 -0.05374 66 C 5 px Ryd( 3p) 0.00094 0.57867 67 C 5 py Val( 2p) 1.23190 -0.07825 68 C 5 py Ryd( 3p) 0.00173 0.67973 69 C 5 pz Val( 2p) 1.23970 -0.08001 70 C 5 pz Ryd( 3p) 0.00111 0.64810 71 C 5 dxy Ryd( 3d) 0.00104 2.08233 72 C 5 dxz Ryd( 3d) 0.00033 1.87350 73 C 5 dyz Ryd( 3d) 0.00134 2.11879 74 C 5 dx2y2 Ryd( 3d) 0.00053 2.04577 75 C 5 dz2 Ryd( 3d) 0.00091 2.08162 76 C 6 s Cor( 1s) 1.99999 -10.18900 77 C 6 s Val( 2s) 1.04251 -0.16654 78 C 6 s Ryd( 3s) 0.00074 1.37390 79 C 6 s Ryd( 4s) 0.00004 4.32077 80 C 6 px Val( 2p) 1.04346 -0.04831 81 C 6 px Ryd( 3p) 0.00160 0.70177 82 C 6 py Val( 2p) 1.12571 -0.06131 83 C 6 py Ryd( 3p) 0.00092 0.61556 84 C 6 pz Val( 2p) 1.23902 -0.08171 85 C 6 pz Ryd( 3p) 0.00266 0.80303 86 C 6 dxy Ryd( 3d) 0.00073 2.16273 87 C 6 dxz Ryd( 3d) 0.00039 1.89972 88 C 6 dyz Ryd( 3d) 0.00157 2.15927 89 C 6 dx2y2 Ryd( 3d) 0.00060 2.09439 90 C 6 dz2 Ryd( 3d) 0.00077 2.10307 91 C 7 s Cor( 1s) 1.99999 -10.18741 92 C 7 s Val( 2s) 1.04818 -0.16810 93 C 7 s Ryd( 3s) 0.00094 1.38936 94 C 7 s Ryd( 4s) 0.00004 4.31942 95 C 7 px Val( 2p) 1.03722 -0.05188 96 C 7 px Ryd( 3p) 0.00242 0.70480 97 C 7 py Val( 2p) 1.13835 -0.06458 98 C 7 py Ryd( 3p) 0.00187 0.65497 99 C 7 pz Val( 2p) 1.24697 -0.08564 100 C 7 pz Ryd( 3p) 0.00316 0.83407 101 C 7 dxy Ryd( 3d) 0.00058 2.16268 102 C 7 dxz Ryd( 3d) 0.00030 1.89918 103 C 7 dyz Ryd( 3d) 0.00161 2.16323 104 C 7 dx2y2 Ryd( 3d) 0.00075 2.09732 105 C 7 dz2 Ryd( 3d) 0.00082 2.11633 106 C 8 s Cor( 1s) 1.99999 -10.19356 107 C 8 s Val( 2s) 1.14308 -0.21364 108 C 8 s Ryd( 3s) 0.00029 1.34354 109 C 8 s Ryd( 4s) 0.00003 4.20864 110 C 8 px Val( 2p) 1.23011 -0.09470 111 C 8 px Ryd( 3p) 0.00183 0.64856 112 C 8 py Val( 2p) 1.14364 -0.08865 113 C 8 py Ryd( 3p) 0.00083 0.56671 114 C 8 pz Val( 2p) 1.25456 -0.10252 115 C 8 pz Ryd( 3p) 0.00023 0.62339 116 C 8 dxy Ryd( 3d) 0.00085 2.06900 117 C 8 dxz Ryd( 3d) 0.00053 1.82731 118 C 8 dyz Ryd( 3d) 0.00097 2.08083 119 C 8 dx2y2 Ryd( 3d) 0.00091 2.14361 120 C 8 dz2 Ryd( 3d) 0.00095 2.09539 121 H 9 s Val( 1s) 0.74172 0.10435 122 H 9 s Ryd( 2s) 0.00093 0.64620 123 H 10 s Val( 1s) 0.74187 0.08866 124 H 10 s Ryd( 2s) 0.00081 0.64433 125 H 11 s Val( 1s) 0.74187 0.08866 126 H 11 s Ryd( 2s) 0.00081 0.64433 127 H 12 s Val( 1s) 0.77388 0.09289 128 H 12 s Ryd( 2s) 0.00202 0.65787 129 H 13 s Val( 1s) 0.77388 0.09289 130 H 13 s Ryd( 2s) 0.00202 0.65787 131 H 14 s Val( 1s) 0.76091 0.09952 132 H 14 s Ryd( 2s) 0.00191 0.67086 133 H 15 s Val( 1s) 0.76091 0.09952 134 H 15 s Ryd( 2s) 0.00191 0.67086 135 H 16 s Val( 1s) 0.76736 0.09850 136 H 16 s Ryd( 2s) 0.00162 0.66887 137 H 17 s Val( 1s) 0.76736 0.09850 138 H 17 s Ryd( 2s) 0.00162 0.66887 139 H 18 s Val( 1s) 0.76357 0.10338 140 H 18 s Ryd( 2s) 0.00076 0.65340 141 H 19 s Val( 1s) 0.77128 0.09789 142 H 19 s Ryd( 2s) 0.00103 0.66662 143 H 20 s Val( 1s) 0.77128 0.09789 144 H 20 s Ryd( 2s) 0.00103 0.66662 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- O 1 -0.59816 2.00000 6.58093 0.01723 8.59816 C 2 0.82818 2.00000 3.12824 0.04358 5.17182 O 3 -0.56581 2.00000 6.55227 0.01354 8.56581 C 4 -0.11151 1.99999 4.09409 0.01743 6.11151 C 5 -0.67757 1.99999 4.66933 0.00825 6.67757 C 6 -0.46073 1.99999 4.45069 0.01004 6.46073 C 7 -0.48321 1.99999 4.47073 0.01248 6.48321 C 8 -0.77881 1.99999 4.77139 0.00743 6.77881 H 9 0.25734 0.00000 0.74172 0.00093 0.74266 H 10 0.25732 0.00000 0.74187 0.00081 0.74268 H 11 0.25732 0.00000 0.74187 0.00081 0.74268 H 12 0.22410 0.00000 0.77388 0.00202 0.77590 H 13 0.22410 0.00000 0.77388 0.00202 0.77590 H 14 0.23718 0.00000 0.76091 0.00191 0.76282 H 15 0.23718 0.00000 0.76091 0.00191 0.76282 H 16 0.23102 0.00000 0.76736 0.00162 0.76898 H 17 0.23102 0.00000 0.76736 0.00162 0.76898 H 18 0.23567 0.00000 0.76357 0.00076 0.76433 H 19 0.22770 0.00000 0.77128 0.00103 0.77230 H 20 0.22770 0.00000 0.77128 0.00103 0.77230 ==================================================================== * Total * 0.00000 15.99996 47.85357 0.14646 64.00000 Natural Population --------------------------------------------------------- Core 15.99996 ( 99.9998% of 16) Valence 47.85357 ( 99.6949% of 48) Natural Minimal Basis 63.85354 ( 99.7712% of 64) Natural Rydberg Basis 0.14646 ( 0.2288% of 64) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2s( 1.70)2p( 4.88)3d( 0.01) C 2 [core]2s( 0.79)2p( 2.34)3p( 0.03)3d( 0.01) O 3 [core]2s( 1.63)2p( 4.92)3d( 0.01) C 4 [core]2s( 1.04)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( 1.14)2p( 3.63) H 9 1s( 0.74) H 10 1s( 0.74) H 11 1s( 0.74) H 12 1s( 0.77) H 13 1s( 0.77) 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 62.42449 1.57551 8 20 0 4 2 3 2 2 1.84 63.31128 0.68872 8 20 0 4 1 2 3 2 1.82 63.31128 0.68872 8 20 0 4 1 2 4 2 1.79 63.31128 0.68872 8 20 0 4 0 2 5 3 1.84 63.31128 0.68872 8 20 0 4 1 2 6 2 1.84 63.31128 0.68872 8 20 0 4 1 2 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 15.99996 (100.000% of 16) Valence Lewis 47.31131 ( 98.565% of 48) ================== ============================= Total Lewis 63.31128 ( 98.924% of 64) ----------------------------------------------------- Valence non-Lewis 0.59386 ( 0.928% of 64) Rydberg non-Lewis 0.09487 ( 0.148% of 64) ================== ============================= Total non-Lewis 0.68872 ( 1.076% 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. (1.97639) LP ( 1) O 1 s( 58.24%)p 0.72( 41.71%)d 0.00( 0.05%) 0.0000 0.7631 0.0078 0.0004 0.2896 -0.0003 0.5772 0.0004 0.0000 0.0000 -0.0158 0.0000 0.0000 0.0114 0.0129 10. (1.84945) LP ( 2) O 1 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 -0.0036 0.0051 -0.0001 -0.8909 -0.0092 0.4516 0.0033 0.0000 0.0000 0.0262 0.0000 0.0000 0.0384 -0.0002 11. (1.96495) LP ( 1) O 3 s( 39.39%)p 1.54( 60.54%)d 0.00( 0.08%) 0.0000 0.6276 0.0035 0.0014 -0.3504 0.0010 -0.6947 0.0023 0.0000 0.0000 -0.0216 0.0000 0.0000 0.0138 0.0100 12. (1.79512) LP ( 2) O 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0001 0.0000 0.0223 0.0251 0.0000 0.0000 13. (1.99760) BD ( 1) O 1- C 2 ( 66.10%) 0.8130* O 1 s( 41.73%)p 1.39( 57.91%)d 0.01( 0.36%) 0.0000 0.6459 -0.0140 -0.0009 -0.3462 0.0049 -0.6776 0.0104 0.0000 0.0000 0.0433 0.0000 0.0000 -0.0304 -0.0282 ( 33.90%) 0.5822* C 2 s( 34.13%)p 1.93( 65.71%)d 0.00( 0.16%) 0.0000 0.5835 -0.0287 0.0059 0.3395 0.0411 0.7329 0.0546 0.0000 0.0000 0.0274 0.0000 0.0000 -0.0260 -0.0138 14. (1.99064) BD ( 2) O 1- C 2 ( 69.04%) 0.8309* 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 -0.0086 0.0000 -0.0252 -0.0483 0.0000 0.0000 ( 30.96%) 0.5564* C 2 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0321 0.0000 0.0223 0.0464 0.0000 0.0000 15. (1.99289) BD ( 1) C 2- O 3 ( 30.57%) 0.5529* C 2 s( 27.29%)p 2.65( 72.46%)d 0.01( 0.25%) 0.0000 0.5224 -0.0035 0.0058 -0.8500 -0.0335 -0.0176 -0.0262 0.0000 0.0000 0.0084 0.0000 0.0000 0.0448 -0.0201 ( 69.43%) 0.8332* O 3 s( 32.28%)p 2.09( 67.57%)d 0.00( 0.15%) 0.0000 0.5682 -0.0059 -0.0018 0.8157 0.0046 0.1014 -0.0067 0.0000 0.0000 0.0197 0.0000 0.0000 0.0256 -0.0204 16. (1.98538) BD ( 1) C 2- C 8 ( 48.63%) 0.6974* C 2 s( 38.57%)p 1.59( 61.37%)d 0.00( 0.06%) 0.0000 0.6206 0.0229 -0.0054 0.3941 -0.0069 -0.6768 0.0183 0.0000 0.0000 -0.0165 0.0000 0.0000 -0.0178 -0.0055 ( 51.37%) 0.7167* C 8 s( 26.50%)p 2.77( 73.43%)d 0.00( 0.07%) 0.0000 0.5147 -0.0069 -0.0025 -0.4037 -0.0038 0.7558 0.0082 0.0000 0.0000 -0.0210 0.0000 0.0000 -0.0121 -0.0119 17. (1.98822) BD ( 1) O 3- C 4 ( 69.18%) 0.8317* O 3 s( 28.29%)p 2.53( 71.59%)d 0.00( 0.12%) 0.0000 0.5318 -0.0054 -0.0010 -0.4583 -0.0081 0.7112 -0.0061 0.0000 0.0000 -0.0135 0.0000 0.0000 -0.0244 -0.0206 ( 30.82%) 0.5552* C 4 s( 18.44%)p 4.41( 81.34%)d 0.01( 0.22%) 0.0000 0.4282 -0.0328 0.0024 0.5082 -0.0047 -0.7443 -0.0328 0.0000 0.0000 -0.0381 0.0000 0.0000 -0.0142 -0.0233 18. (1.98614) BD ( 1) C 4- C 7 ( 49.94%) 0.7067* C 4 s( 30.01%)p 2.33( 69.93%)d 0.00( 0.06%) 0.0000 0.5476 -0.0168 -0.0025 -0.8030 0.0081 -0.2328 -0.0125 0.0000 0.0000 0.0147 0.0000 0.0000 0.0163 -0.0103 ( 50.06%) 0.7075* C 7 s( 26.92%)p 2.71( 73.02%)d 0.00( 0.06%) 0.0000 0.5186 -0.0143 -0.0010 0.8237 0.0113 0.2269 -0.0068 0.0000 0.0000 0.0109 0.0000 0.0000 0.0180 -0.0121 19. (1.98775) BD ( 1) C 4- H 12 ( 61.72%) 0.7856* C 4 s( 25.84%)p 2.87( 74.06%)d 0.00( 0.09%) 0.0000 0.5081 0.0142 0.0006 0.2184 0.0020 0.4399 0.0043 -0.7066 0.0107 0.0073 -0.0100 -0.0226 -0.0050 0.0160 ( 38.28%) 0.6187* H 12 s(100.00%) 1.0000 0.0049 20. (1.98775) BD ( 1) C 4- H 13 ( 61.72%) 0.7856* C 4 s( 25.84%)p 2.87( 74.06%)d 0.00( 0.09%) 0.0000 0.5081 0.0142 0.0006 0.2184 0.0020 0.4399 0.0043 0.7066 -0.0107 0.0073 0.0100 0.0226 -0.0050 0.0160 ( 38.28%) 0.6187* H 13 s(100.00%) 1.0000 0.0049 21. (1.98987) BD ( 1) C 5- C 6 ( 49.46%) 0.7033* C 5 s( 28.65%)p 2.49( 71.30%)d 0.00( 0.05%) 0.0000 0.5351 -0.0112 -0.0027 0.8164 0.0048 0.2152 0.0126 0.0000 0.0000 0.0093 0.0000 0.0000 0.0172 -0.0112 ( 50.54%) 0.7109* C 6 s( 27.44%)p 2.64( 72.51%)d 0.00( 0.05%) 0.0000 0.5236 -0.0144 -0.0014 -0.8218 -0.0091 -0.2225 0.0102 0.0000 0.0000 0.0105 0.0000 0.0000 0.0156 -0.0111 22. (1.99034) BD ( 1) C 5- H 18 ( 61.78%) 0.7860* C 5 s( 23.96%)p 3.17( 75.95%)d 0.00( 0.09%) 0.0000 0.4895 0.0011 0.0009 -0.5071 -0.0059 0.7086 -0.0117 0.0000 0.0000 -0.0236 0.0000 0.0000 -0.0087 -0.0148 ( 38.22%) 0.6182* H 18 s(100.00%) 1.0000 0.0003 23. (1.99121) BD ( 1) C 5- H 19 ( 61.51%) 0.7843* C 5 s( 23.69%)p 3.22( 76.22%)d 0.00( 0.09%) 0.0000 0.4867 0.0041 0.0007 -0.1936 -0.0146 -0.4745 0.0021 -0.7067 0.0047 0.0059 0.0085 0.0227 -0.0062 0.0143 ( 38.49%) 0.6204* H 19 s(100.00%) 1.0000 0.0012 24. (1.99121) BD ( 1) C 5- H 20 ( 61.51%) 0.7843* C 5 s( 23.69%)p 3.22( 76.22%)d 0.00( 0.09%) 0.0000 0.4867 0.0041 0.0007 -0.1936 -0.0146 -0.4745 0.0021 0.7067 -0.0047 0.0059 -0.0085 -0.0227 -0.0062 0.0143 ( 38.49%) 0.6204* H 20 s(100.00%) 1.0000 0.0012 25. (1.98117) BD ( 1) C 6- C 7 ( 49.59%) 0.7042* C 6 s( 27.23%)p 2.67( 72.72%)d 0.00( 0.05%) 0.0000 0.5217 -0.0076 -0.0016 0.5161 -0.0002 -0.6788 -0.0047 0.0000 0.0000 -0.0187 0.0000 0.0000 -0.0052 -0.0115 ( 50.41%) 0.7100* C 7 s( 27.61%)p 2.62( 72.34%)d 0.00( 0.05%) 0.0000 0.5254 -0.0091 -0.0020 -0.5167 -0.0046 0.6755 0.0017 0.0000 0.0000 -0.0168 0.0000 0.0000 -0.0077 -0.0113 26. (1.98192) BD ( 1) C 6- H 16 ( 61.73%) 0.7857* C 6 s( 22.68%)p 3.41( 77.23%)d 0.00( 0.09%) 0.0000 0.4761 0.0096 0.0013 0.1693 -0.0038 0.4942 0.0072 -0.7066 0.0126 0.0056 -0.0085 -0.0232 -0.0066 0.0141 ( 38.27%) 0.6186* H 16 s(100.00%) 1.0000 0.0027 27. (1.98192) BD ( 1) C 6- H 17 ( 61.73%) 0.7857* C 6 s( 22.68%)p 3.41( 77.23%)d 0.00( 0.09%) 0.0000 0.4761 0.0096 0.0013 0.1693 -0.0038 0.4942 0.0072 0.7066 -0.0126 0.0056 0.0085 0.0232 -0.0066 0.0141 ( 38.27%) 0.6186* H 17 s(100.00%) 1.0000 0.0027 28. (1.98049) BD ( 1) C 7- H 14 ( 62.05%) 0.7877* C 7 s( 22.75%)p 3.39( 77.16%)d 0.00( 0.09%) 0.0000 0.4769 0.0095 0.0014 -0.1634 -0.0006 -0.4955 -0.0071 0.7065 -0.0152 0.0040 -0.0065 -0.0233 -0.0065 0.0144 ( 37.95%) 0.6160* H 14 s(100.00%) 1.0000 0.0033 29. (1.98049) BD ( 1) C 7- H 15 ( 62.05%) 0.7877* C 7 s( 22.75%)p 3.39( 77.16%)d 0.00( 0.09%) 0.0000 0.4769 0.0095 0.0014 -0.1634 -0.0006 -0.4955 -0.0071 -0.7065 0.0152 0.0040 0.0065 0.0233 -0.0065 0.0144 ( 37.95%) 0.6160* H 15 s(100.00%) 1.0000 0.0033 30. (1.98728) BD ( 1) C 8- H 9 ( 62.80%) 0.7925* C 8 s( 25.09%)p 2.98( 74.83%)d 0.00( 0.08%) 0.0000 0.5009 0.0010 0.0007 0.8570 -0.0020 0.1171 -0.0108 0.0000 0.0000 0.0099 0.0000 0.0000 0.0213 -0.0149 ( 37.20%) 0.6099* H 9 s(100.00%) 1.0000 0.0003 31. (1.97657) BD ( 1) C 8- H 10 ( 62.64%) 0.7914* C 8 s( 24.20%)p 3.13( 75.72%)d 0.00( 0.08%) 0.0000 0.4920 0.0012 0.0009 -0.2252 0.0086 -0.4548 -0.0069 0.7067 -0.0039 0.0069 -0.0141 -0.0182 -0.0039 0.0143 ( 37.36%) 0.6112* H 10 s(100.00%) 1.0000 0.0006 32. (1.97657) BD ( 1) C 8- H 11 ( 62.64%) 0.7914* C 8 s( 24.20%)p 3.13( 75.72%)d 0.00( 0.08%) 0.0000 0.4920 0.0012 0.0009 -0.2252 0.0086 -0.4548 -0.0069 -0.7067 0.0039 0.0069 0.0141 0.0182 -0.0039 0.0143 ( 37.36%) 0.6112* H 11 s(100.00%) 1.0000 0.0006 ---------------- non-Lewis ---------------------------------------------------- 33. (0.02135) BD*( 1) O 1- C 2 ( 33.90%) 0.5822* O 1 s( 41.73%)p 1.39( 57.91%)d 0.01( 0.36%) 0.0000 -0.6459 0.0140 0.0009 0.3462 -0.0049 0.6776 -0.0104 0.0000 0.0000 -0.0433 0.0000 0.0000 0.0304 0.0282 ( 66.10%) -0.8130* C 2 s( 34.13%)p 1.93( 65.71%)d 0.00( 0.16%) 0.0000 -0.5835 0.0287 -0.0059 -0.3395 -0.0411 -0.7329 -0.0546 0.0000 0.0000 -0.0274 0.0000 0.0000 0.0260 0.0138 34. (0.21907) BD*( 2) O 1- C 2 ( 30.96%) 0.5564* 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 0.0086 0.0000 0.0252 0.0483 0.0000 0.0000 ( 69.04%) -0.8309* C 2 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9982 0.0321 0.0000 -0.0223 -0.0464 0.0000 0.0000 35. (0.10485) BD*( 1) C 2- O 3 ( 69.43%) 0.8332* C 2 s( 27.29%)p 2.65( 72.46%)d 0.01( 0.25%) 0.0000 0.5224 -0.0035 0.0058 -0.8500 -0.0335 -0.0176 -0.0262 0.0000 0.0000 0.0084 0.0000 0.0000 0.0448 -0.0201 ( 30.57%) -0.5529* O 3 s( 32.28%)p 2.09( 67.57%)d 0.00( 0.15%) 0.0000 0.5682 -0.0059 -0.0018 0.8157 0.0046 0.1014 -0.0067 0.0000 0.0000 0.0197 0.0000 0.0000 0.0256 -0.0204 36. (0.05373) BD*( 1) C 2- C 8 ( 51.37%) 0.7167* C 2 s( 38.57%)p 1.59( 61.37%)d 0.00( 0.06%) 0.0000 0.6206 0.0229 -0.0054 0.3941 -0.0069 -0.6768 0.0183 0.0000 0.0000 -0.0165 0.0000 0.0000 -0.0178 -0.0055 ( 48.63%) -0.6974* C 8 s( 26.50%)p 2.77( 73.43%)d 0.00( 0.07%) 0.0000 0.5147 -0.0069 -0.0025 -0.4037 -0.0038 0.7558 0.0082 0.0000 0.0000 -0.0210 0.0000 0.0000 -0.0121 -0.0119 37. (0.02778) BD*( 1) O 3- C 4 ( 30.82%) 0.5552* O 3 s( 28.29%)p 2.53( 71.59%)d 0.00( 0.12%) 0.0000 -0.5318 0.0054 0.0010 0.4583 0.0081 -0.7112 0.0061 0.0000 0.0000 0.0135 0.0000 0.0000 0.0244 0.0206 ( 69.18%) -0.8317* C 4 s( 18.44%)p 4.41( 81.34%)d 0.01( 0.22%) 0.0000 -0.4282 0.0328 -0.0024 -0.5082 0.0047 0.7443 0.0328 0.0000 0.0000 0.0381 0.0000 0.0000 0.0142 0.0233 38. (0.01342) BD*( 1) C 4- C 7 ( 50.06%) 0.7075* C 4 s( 30.01%)p 2.33( 69.93%)d 0.00( 0.06%) 0.0000 0.5476 -0.0168 -0.0025 -0.8030 0.0081 -0.2328 -0.0125 0.0000 0.0000 0.0147 0.0000 0.0000 0.0163 -0.0103 ( 49.94%) -0.7067* C 7 s( 26.92%)p 2.71( 73.02%)d 0.00( 0.06%) 0.0000 0.5186 -0.0143 -0.0010 0.8237 0.0113 0.2269 -0.0068 0.0000 0.0000 0.0109 0.0000 0.0000 0.0180 -0.0121 39. (0.02097) BD*( 1) C 4- H 12 ( 38.28%) 0.6187* C 4 s( 25.84%)p 2.87( 74.06%)d 0.00( 0.09%) 0.0000 -0.5081 -0.0142 -0.0006 -0.2184 -0.0020 -0.4399 -0.0043 0.7066 -0.0107 -0.0073 0.0100 0.0226 0.0050 -0.0160 ( 61.72%) -0.7856* H 12 s(100.00%) -1.0000 -0.0049 40. (0.02097) BD*( 1) C 4- H 13 ( 38.28%) 0.6187* C 4 s( 25.84%)p 2.87( 74.06%)d 0.00( 0.09%) 0.0000 -0.5081 -0.0142 -0.0006 -0.2184 -0.0020 -0.4399 -0.0043 -0.7066 0.0107 -0.0073 -0.0100 -0.0226 0.0050 -0.0160 ( 61.72%) -0.7856* H 13 s(100.00%) -1.0000 -0.0049 41. (0.00569) BD*( 1) C 5- C 6 ( 50.54%) 0.7109* C 5 s( 28.65%)p 2.49( 71.30%)d 0.00( 0.05%) 0.0000 0.5351 -0.0112 -0.0027 0.8164 0.0048 0.2152 0.0126 0.0000 0.0000 0.0093 0.0000 0.0000 0.0172 -0.0112 ( 49.46%) -0.7033* C 6 s( 27.44%)p 2.64( 72.51%)d 0.00( 0.05%) 0.0000 0.5236 -0.0144 -0.0014 -0.8218 -0.0091 -0.2225 0.0102 0.0000 0.0000 0.0105 0.0000 0.0000 0.0156 -0.0111 42. (0.00476) BD*( 1) C 5- H 18 ( 38.22%) 0.6182* C 5 s( 23.96%)p 3.17( 75.95%)d 0.00( 0.09%) 0.0000 -0.4895 -0.0011 -0.0009 0.5071 0.0059 -0.7086 0.0117 0.0000 0.0000 0.0236 0.0000 0.0000 0.0087 0.0148 ( 61.78%) -0.7860* H 18 s(100.00%) -1.0000 -0.0003 43. (0.00777) BD*( 1) C 5- H 19 ( 38.49%) 0.6204* C 5 s( 23.69%)p 3.22( 76.22%)d 0.00( 0.09%) 0.0000 -0.4867 -0.0041 -0.0007 0.1936 0.0146 0.4745 -0.0021 0.7067 -0.0047 -0.0059 -0.0085 -0.0227 0.0062 -0.0143 ( 61.51%) -0.7843* H 19 s(100.00%) -1.0000 -0.0012 44. (0.00777) BD*( 1) C 5- H 20 ( 38.49%) 0.6204* C 5 s( 23.69%)p 3.22( 76.22%)d 0.00( 0.09%) 0.0000 -0.4867 -0.0041 -0.0007 0.1936 0.0146 0.4745 -0.0021 -0.7067 0.0047 -0.0059 0.0085 0.0227 0.0062 -0.0143 ( 61.51%) -0.7843* H 20 s(100.00%) -1.0000 -0.0012 45. (0.01235) BD*( 1) C 6- C 7 ( 50.41%) 0.7100* C 6 s( 27.23%)p 2.67( 72.72%)d 0.00( 0.05%) 0.0000 0.5217 -0.0076 -0.0016 0.5161 -0.0002 -0.6788 -0.0047 0.0000 0.0000 -0.0187 0.0000 0.0000 -0.0052 -0.0115 ( 49.59%) -0.7042* C 7 s( 27.61%)p 2.62( 72.34%)d 0.00( 0.05%) 0.0000 0.5254 -0.0091 -0.0020 -0.5167 -0.0046 0.6755 0.0017 0.0000 0.0000 -0.0168 0.0000 0.0000 -0.0077 -0.0113 46. (0.01430) BD*( 1) C 6- H 16 ( 38.27%) 0.6186* C 6 s( 22.68%)p 3.41( 77.23%)d 0.00( 0.09%) 0.0000 -0.4761 -0.0096 -0.0013 -0.1693 0.0038 -0.4942 -0.0072 0.7066 -0.0126 -0.0056 0.0085 0.0232 0.0066 -0.0141 ( 61.73%) -0.7857* H 16 s(100.00%) -1.0000 -0.0027 47. (0.01430) BD*( 1) C 6- H 17 ( 38.27%) 0.6186* C 6 s( 22.68%)p 3.41( 77.23%)d 0.00( 0.09%) 0.0000 -0.4761 -0.0096 -0.0013 -0.1693 0.0038 -0.4942 -0.0072 -0.7066 0.0126 -0.0056 -0.0085 -0.0232 0.0066 -0.0141 ( 61.73%) -0.7857* H 17 s(100.00%) -1.0000 -0.0027 48. (0.01498) BD*( 1) C 7- H 14 ( 37.95%) 0.6160* C 7 s( 22.75%)p 3.39( 77.16%)d 0.00( 0.09%) 0.0000 -0.4769 -0.0095 -0.0014 0.1634 0.0006 0.4955 0.0071 -0.7065 0.0152 -0.0040 0.0065 0.0233 0.0065 -0.0144 ( 62.05%) -0.7877* H 14 s(100.00%) -1.0000 -0.0033 49. (0.01498) BD*( 1) C 7- H 15 ( 37.95%) 0.6160* C 7 s( 22.75%)p 3.39( 77.16%)d 0.00( 0.09%) 0.0000 -0.4769 -0.0095 -0.0014 0.1634 0.0006 0.4955 0.0071 0.7065 -0.0152 -0.0040 -0.0065 -0.0233 0.0065 -0.0144 ( 62.05%) -0.7877* H 15 s(100.00%) -1.0000 -0.0033 50. (0.00393) BD*( 1) C 8- H 9 ( 37.20%) 0.6099* C 8 s( 25.09%)p 2.98( 74.83%)d 0.00( 0.08%) 0.0000 -0.5009 -0.0010 -0.0007 -0.8570 0.0020 -0.1171 0.0108 0.0000 0.0000 -0.0099 0.0000 0.0000 -0.0213 0.0149 ( 62.80%) -0.7925* H 9 s(100.00%) -1.0000 -0.0003 51. (0.00544) BD*( 1) C 8- H 10 ( 37.36%) 0.6112* C 8 s( 24.20%)p 3.13( 75.72%)d 0.00( 0.08%) 0.0000 -0.4920 -0.0012 -0.0009 0.2252 -0.0086 0.4548 0.0069 -0.7067 0.0039 -0.0069 0.0141 0.0182 0.0039 -0.0143 ( 62.64%) -0.7914* H 10 s(100.00%) -1.0000 -0.0006 52. (0.00544) BD*( 1) C 8- H 11 ( 37.36%) 0.6112* C 8 s( 24.20%)p 3.13( 75.72%)d 0.00( 0.08%) 0.0000 -0.4920 -0.0012 -0.0009 0.2252 -0.0086 0.4548 0.0069 0.7067 -0.0039 -0.0069 -0.0141 -0.0182 0.0039 -0.0143 ( 62.64%) -0.7914* H 11 s(100.00%) -1.0000 -0.0006 53. (0.00156) RY ( 1) O 1 s( 4.66%)p20.33( 94.80%)d 0.11( 0.53%) 0.0000 0.0022 0.1878 -0.1065 0.0059 -0.9093 -0.0119 0.3479 0.0000 0.0000 -0.0392 0.0000 0.0000 0.0312 0.0531 54. (0.00056) RY ( 2) O 1 s( 0.00%)p 1.00( 97.22%)d 0.03( 2.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0140 0.9859 0.0000 0.1644 0.0277 0.0000 0.0000 55. (0.00012) RY ( 3) O 1 s( 7.27%)p10.42( 75.79%)d 2.33( 16.94%) 0.0000 0.0144 0.2692 0.0042 -0.0237 -0.2403 -0.0235 -0.8361 0.0000 0.0000 -0.3803 0.0000 0.0000 -0.0334 0.1540 56. (0.00008) RY ( 4) O 1 s( 56.83%)p 0.09( 4.87%)d 0.67( 38.30%) 57. (0.00003) RY ( 5) O 1 s( 58.19%)p 0.16( 9.03%)d 0.56( 32.78%) 58. (0.00002) RY ( 6) O 1 s( 55.92%)p 0.06( 3.22%)d 0.73( 40.86%) 59. (0.00001) RY ( 7) O 1 s( 0.00%)p 1.00( 1.02%)d96.75( 98.98%) 60. (0.00000) RY ( 8) O 1 s( 1.56%)p 1.54( 2.40%)d61.39( 96.03%) 61. (0.00000) RY ( 9) O 1 s( 0.00%)p 1.00( 2.05%)d47.67( 97.95%) 62. (0.00000) RY (10) O 1 s( 15.58%)p 0.67( 10.50%)d 4.74( 73.92%) 63. (0.02060) RY ( 1) C 2 s( 5.28%)p17.75( 93.78%)d 0.18( 0.94%) 0.0000 0.0243 0.2279 0.0175 0.0656 -0.6034 0.0515 -0.7528 0.0000 0.0000 0.0090 0.0000 0.0000 0.0937 -0.0232 64. (0.00769) RY ( 2) C 2 s( 9.67%)p 5.06( 48.93%)d 4.28( 41.41%) 0.0000 0.0147 0.3089 -0.0321 -0.0360 0.5509 0.0071 -0.4294 0.0000 0.0000 -0.2383 0.0000 0.0000 -0.5958 0.0474 65. (0.00334) RY ( 3) C 2 s( 0.00%)p 1.00( 2.34%)d41.73( 97.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0504 -0.1444 0.0000 0.7769 0.6108 0.0000 0.0000 66. (0.00301) RY ( 4) C 2 s( 10.47%)p 2.22( 23.28%)d 6.33( 66.26%) 0.0000 -0.0018 0.3099 0.0929 0.0181 0.4408 -0.0184 -0.1943 0.0000 0.0000 0.6938 0.0000 0.0000 0.4181 -0.0800 67. (0.00154) RY ( 5) C 2 s( 0.00%)p 1.00( 72.94%)d 0.37( 27.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0330 0.8534 0.0000 0.4113 -0.3186 0.0000 0.0000 68. (0.00097) RY ( 6) C 2 s( 1.16%)p 8.53( 9.89%)d76.74( 88.95%) 0.0000 0.0111 0.0996 -0.0395 0.0278 0.2881 0.0229 -0.1207 0.0000 0.0000 -0.6642 0.0000 0.0000 0.6677 -0.0492 69. (0.00041) RY ( 7) C 2 s( 83.18%)p 0.16( 13.69%)d 0.04( 3.12%) 0.0000 -0.0096 0.6129 0.6753 -0.0102 -0.1679 0.0170 0.3292 0.0000 0.0000 -0.1373 0.0000 0.0000 -0.0629 -0.0917 70. (0.00014) RY ( 8) C 2 s( 0.00%)p 1.00( 24.99%)d 3.00( 75.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0069 0.4998 0.0000 -0.4763 0.7234 0.0000 0.0000 71. (0.00014) RY ( 9) C 2 s( 83.20%)p 0.13( 10.41%)d 0.08( 6.39%) 0.0000 -0.0022 -0.6029 0.6845 0.0139 0.1513 -0.0260 -0.2834 0.0000 0.0000 -0.0158 0.0000 0.0000 -0.0201 -0.2514 72. (0.00001) RY (10) C 2 s( 7.04%)p 0.07( 0.50%)d13.13( 92.46%) 73. (0.00282) RY ( 1) O 3 s( 44.34%)p 1.10( 48.93%)d 0.15( 6.73%) 0.0000 0.0111 0.6634 -0.0560 0.0008 0.2642 0.0073 0.6476 0.0000 0.0000 0.2091 0.0000 0.0000 -0.1329 0.0769 74. (0.00185) RY ( 2) O 3 s( 0.00%)p 1.00( 94.70%)d 0.06( 5.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0053 0.9731 0.0000 -0.0161 0.2298 0.0000 0.0000 75. (0.00093) RY ( 3) O 3 s( 10.85%)p 6.58( 71.37%)d 1.64( 17.78%) 0.0000 -0.0031 0.2547 0.2089 -0.0036 -0.8247 0.0086 0.1830 0.0000 0.0000 -0.0076 0.0000 0.0000 0.4216 -0.0040 76. (0.00035) RY ( 4) O 3 s( 48.67%)p 0.78( 37.79%)d 0.28( 13.53%) 0.0000 -0.0034 0.6722 0.1868 0.0119 0.1045 0.0035 -0.6057 0.0000 0.0000 -0.3659 0.0000 0.0000 -0.0378 0.0085 77. (0.00010) RY ( 5) O 3 s( 0.00%)p 1.00( 0.57%)d99.99( 99.43%) 78. (0.00004) RY ( 6) O 3 s( 24.45%)p 0.56( 13.61%)d 2.53( 61.94%) 79. (0.00002) RY ( 7) O 3 s( 13.63%)p 0.62( 8.43%)d 5.72( 77.94%) 80. (0.00001) RY ( 8) O 3 s( 0.00%)p 1.00( 4.84%)d19.65( 95.16%) 81. (0.00001) RY ( 9) O 3 s( 42.14%)p 0.08( 3.49%)d 1.29( 54.37%) 82. (0.00000) RY (10) O 3 s( 15.96%)p 1.05( 16.68%)d 4.22( 67.36%) 83. (0.00424) RY ( 1) C 4 s( 8.72%)p10.17( 88.63%)d 0.30( 2.65%) 0.0000 0.0074 0.2950 -0.0105 -0.0104 -0.9395 -0.0121 0.0589 0.0000 0.0000 0.0465 0.0000 0.0000 -0.1558 0.0056 84. (0.00206) RY ( 2) C 4 s( 2.12%)p43.19( 91.66%)d 2.93( 6.22%) 0.0000 0.0158 0.1113 0.0926 -0.0040 0.1057 -0.0266 0.9511 0.0000 0.0000 -0.2081 0.0000 0.0000 -0.1332 -0.0341 85. (0.00203) RY ( 3) C 4 s( 0.00%)p 1.00( 73.31%)d 0.36( 26.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0309 0.8557 0.0000 -0.1392 -0.4975 0.0000 0.0000 86. (0.00141) RY ( 4) C 4 s( 47.95%)p 0.22( 10.67%)d 0.86( 41.38%) 0.0000 0.0025 0.6924 0.0080 0.0000 0.3110 -0.0444 -0.0892 0.0000 0.0000 0.4002 0.0000 0.0000 -0.4691 0.1832 87. (0.00083) RY ( 5) C 4 s( 0.00%)p 1.00( 8.97%)d10.15( 91.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0085 0.2993 0.0000 -0.6519 0.6967 0.0000 0.0000 88. (0.00031) RY ( 6) C 4 s( 9.45%)p 0.74( 6.97%)d 8.85( 83.58%) 0.0000 -0.0037 0.2344 -0.1988 -0.0314 0.0720 0.0289 -0.2504 0.0000 0.0000 -0.8467 0.0000 0.0000 -0.3284 -0.1053 89. (0.00016) RY ( 7) C 4 s( 36.77%)p 0.01( 0.41%)d 1.71( 62.82%) 0.0000 0.0071 0.5826 -0.1680 0.0143 0.0512 -0.0224 0.0277 0.0000 0.0000 -0.1044 0.0000 0.0000 0.7849 -0.0356 90. (0.00004) RY ( 8) C 4 s( 0.00%)p 1.00( 17.84%)d 4.60( 82.16%) 91. (0.00001) RY ( 9) C 4 s( 25.67%)p 0.02( 0.47%)d 2.88( 73.86%) 92. (0.00001) RY (10) C 4 s( 69.19%)p 0.02( 1.68%)d 0.42( 29.13%) 93. (0.00198) RY ( 1) C 5 s( 1.28%)p67.69( 86.80%)d 9.29( 11.92%) 0.0000 -0.0081 0.1121 -0.0142 -0.0092 -0.3935 0.0204 0.8442 0.0000 0.0000 0.3126 0.0000 0.0000 -0.1155 0.0900 94. (0.00134) RY ( 2) C 5 s( 0.00%)p 1.00( 80.71%)d 0.24( 19.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0188 0.8982 0.0000 0.3469 0.2694 0.0000 0.0000 95. (0.00014) RY ( 3) C 5 s( 69.74%)p 0.22( 15.69%)d 0.21( 14.57%) 0.0000 0.0058 0.7553 -0.3562 -0.0040 0.3519 -0.0069 0.1817 0.0000 0.0000 -0.1808 0.0000 0.0000 0.3044 -0.1426 96. (0.00009) RY ( 4) C 5 s( 19.06%)p 4.14( 78.89%)d 0.11( 2.05%) 97. (0.00001) RY ( 5) C 5 s( 0.00%)p 1.00( 5.73%)d16.46( 94.27%) 98. (0.00000) RY ( 6) C 5 s( 15.25%)p 0.65( 9.84%)d 4.91( 74.91%) 99. (0.00000) RY ( 7) C 5 s( 66.62%)p 0.07( 4.83%)d 0.43( 28.54%) 100. (0.00000) RY ( 8) C 5 s( 2.73%)p 0.81( 2.22%)d34.81( 95.05%) 101. (0.00000) RY ( 9) C 5 s( 0.00%)p 1.00( 13.68%)d 6.31( 86.32%) 102. (0.00000) RY (10) C 5 s( 25.31%)p 0.08( 1.92%)d 2.88( 72.78%) 103. (0.00277) RY ( 1) C 6 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0293 0.9328 0.0000 -0.1228 -0.3377 0.0000 0.0000 104. (0.00196) RY ( 2) C 6 s( 9.22%)p 8.77( 80.89%)d 1.07( 9.89%) 0.0000 -0.0028 0.2996 -0.0490 -0.0065 -0.8057 -0.0081 -0.3997 0.0000 0.0000 0.0684 0.0000 0.0000 -0.2978 0.0741 105. (0.00077) RY ( 3) C 6 s( 6.24%)p10.93( 68.22%)d 4.09( 25.54%) 0.0000 0.0104 0.2479 -0.0290 -0.0067 0.5117 -0.0097 -0.6482 0.0000 0.0000 0.4741 0.0000 0.0000 -0.1192 0.1283 106. (0.00020) RY ( 4) C 6 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0017 0.0232 0.0000 0.9583 -0.2848 0.0000 0.0000 107. (0.00016) RY ( 5) C 6 s( 29.51%)p 0.29( 8.63%)d 2.10( 61.86%) 0.0000 0.0054 0.3848 -0.3834 -0.0008 0.0328 0.0151 -0.2915 0.0000 0.0000 -0.4243 0.0000 0.0000 0.5719 -0.3340 108. (0.00004) RY ( 6) C 6 s( 9.35%)p 1.91( 17.84%)d 7.79( 72.81%) 109. (0.00003) RY ( 7) C 6 s( 62.51%)p 0.37( 22.91%)d 0.23( 14.58%) 110. (0.00000) RY ( 8) C 6 s( 70.28%)p 0.02( 1.46%)d 0.40( 28.26%) 111. (0.00000) RY ( 9) C 6 s( 0.00%)p 1.00( 12.98%)d 6.70( 87.02%) 112. (0.00000) RY (10) C 6 s( 12.86%)p 0.02( 0.23%)d 6.76( 86.91%) 113. (0.00315) RY ( 1) C 7 s( 0.00%)p 1.00( 88.32%)d 0.13( 11.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0319 0.9393 0.0000 0.1074 0.3244 0.0000 0.0000 114. (0.00260) RY ( 2) C 7 s( 0.46%)p99.99( 97.47%)d 4.55( 2.08%) 0.0000 -0.0065 0.0655 -0.0152 -0.0078 0.8851 0.0037 -0.4372 0.0000 0.0000 -0.0854 0.0000 0.0000 -0.1159 0.0068 115. (0.00187) RY ( 3) C 7 s( 15.45%)p 4.76( 73.49%)d 0.72( 11.05%) 0.0000 0.0072 0.3889 -0.0573 0.0082 0.3332 0.0073 0.7898 0.0000 0.0000 0.1245 0.0000 0.0000 -0.2945 0.0911 116. (0.00023) RY ( 4) C 7 s( 81.60%)p 0.12( 9.68%)d 0.11( 8.71%) 0.0000 0.0012 0.8943 -0.1279 0.0033 -0.1622 0.0146 -0.2651 0.0000 0.0000 -0.0067 0.0000 0.0000 0.2835 -0.0822 117. (0.00019) RY ( 5) C 7 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0033 0.0246 0.0000 0.9257 -0.3774 0.0000 0.0000 118. (0.00015) RY ( 6) C 7 s( 12.43%)p 1.05( 13.03%)d 6.00( 74.54%) 0.0000 -0.0032 0.1418 0.3228 0.0094 -0.1856 0.0249 -0.3085 0.0000 0.0000 0.5181 0.0000 0.0000 -0.5742 0.3838 119. (0.00007) RY ( 7) C 7 s( 7.15%)p 0.44( 3.18%)d12.54( 89.67%) 120. (0.00001) RY ( 8) C 7 s( 66.92%)p 0.05( 3.19%)d 0.45( 29.88%) 121. (0.00001) RY ( 9) C 7 s( 0.00%)p 1.00( 11.73%)d 7.52( 88.27%) 122. (0.00000) RY (10) C 7 s( 15.95%)p 0.01( 0.16%)d 5.26( 83.90%) 123. (0.00193) RY ( 1) C 8 s( 0.79%)p99.99( 97.78%)d 1.82( 1.43%) 0.0000 -0.0017 0.0883 -0.0073 0.0092 0.9119 0.0068 0.3822 0.0000 0.0000 0.0431 0.0000 0.0000 -0.1115 -0.0001 124. (0.00055) RY ( 2) C 8 s( 34.98%)p 1.25( 43.88%)d 0.60( 21.13%) 0.0000 -0.0051 0.5913 -0.0138 -0.0092 0.2524 0.0069 -0.6124 0.0000 0.0000 -0.3495 0.0000 0.0000 0.2986 0.0018 125. (0.00037) RY ( 3) C 8 s( 0.00%)p 1.00( 53.89%)d 0.86( 46.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0169 0.7339 0.0000 -0.1959 0.6502 0.0000 0.0000 126. (0.00015) RY ( 4) C 8 s( 33.88%)p 0.23( 7.63%)d 1.73( 58.49%) 0.0000 0.0041 0.5782 -0.0672 0.0210 -0.2147 -0.0025 0.1724 0.0000 0.0000 -0.1129 0.0000 0.0000 -0.7452 0.1296 127. (0.00006) RY ( 5) C 8 s( 16.74%)p 2.54( 42.57%)d 2.43( 40.69%) 128. (0.00003) RY ( 6) C 8 s( 0.00%)p 1.00( 17.19%)d 4.82( 82.81%) 129. (0.00002) RY ( 7) C 8 s( 43.19%)p 0.02( 0.68%)d 1.30( 56.12%) 130. (0.00001) RY ( 8) C 8 s( 57.81%)p 0.13( 7.26%)d 0.60( 34.93%) 131. (0.00000) RY ( 9) C 8 s( 0.00%)p 1.00( 29.03%)d 2.44( 70.97%) 132. (0.00000) RY (10) C 8 s( 12.61%)p 0.03( 0.39%)d 6.90( 87.00%) 133. (0.00093) RY ( 1) H 9 s(100.00%) -0.0003 1.0000 134. (0.00081) RY ( 1) H 10 s(100.00%) -0.0006 1.0000 135. (0.00081) RY ( 1) H 11 s(100.00%) -0.0006 1.0000 136. (0.00204) RY ( 1) H 12 s(100.00%) -0.0049 1.0000 137. (0.00204) RY ( 1) H 13 s(100.00%) -0.0049 1.0000 138. (0.00192) RY ( 1) H 14 s(100.00%) -0.0033 1.0000 139. (0.00192) RY ( 1) H 15 s(100.00%) -0.0033 1.0000 140. (0.00162) RY ( 1) H 16 s(100.00%) -0.0027 1.0000 141. (0.00162) 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. (0.00103) RY ( 1) H 19 s(100.00%) -0.0012 1.0000 144. (0.00103) 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 63.4 -- -- -- -- 10. LP ( 2) O 1 -- -- 90.0 153.5 -- -- -- -- 11. LP ( 1) O 3 -- -- 90.0 243.8 -- -- -- -- 12. LP ( 2) O 3 -- -- 179.6 45.9 -- -- -- -- 13. BD ( 1) O 1- C 2 90.0 243.5 -- -- -- 90.0 64.9 1.5 14. BD ( 2) O 1- C 2 90.0 243.5 0.6 242.5 89.4 177.9 63.0 87.9 15. BD ( 1) C 2- O 3 90.0 187.1 90.0 183.1 4.0 -- -- -- 16. BD ( 1) C 2- C 8 90.0 297.9 90.0 299.4 1.5 -- -- -- 18. BD ( 1) C 4- C 7 90.0 195.3 90.0 196.5 1.3 -- -- -- 19. BD ( 1) C 4- H 12 143.7 66.2 144.9 64.5 1.6 -- -- -- 20. BD ( 1) C 4- H 13 36.3 66.2 35.1 64.5 1.6 -- -- -- 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 1.06 0.92 0.028 9. LP ( 1) O 1 36. BD*( 1) C 2- C 8 1.94 0.93 0.038 9. LP ( 1) O 1 63. RY ( 1) C 2 11.51 1.28 0.108 9. LP ( 1) O 1 69. RY ( 7) C 2 0.69 3.99 0.047 10. LP ( 2) O 1 35. BD*( 1) C 2- O 3 35.25 0.63 0.133 10. LP ( 2) O 1 36. BD*( 1) C 2- C 8 19.62 0.64 0.100 10. LP ( 2) O 1 38. BD*( 1) C 4- C 7 0.83 0.65 0.021 10. LP ( 2) O 1 64. RY ( 2) C 2 2.12 1.77 0.055 10. LP ( 2) O 1 66. RY ( 4) C 2 1.95 2.42 0.061 11. LP ( 1) O 3 33. BD*( 1) O 1- C 2 7.29 1.11 0.080 11. LP ( 1) O 3 36. BD*( 1) C 2- C 8 0.86 0.88 0.025 11. LP ( 1) O 3 38. BD*( 1) C 4- C 7 1.18 0.89 0.029 11. LP ( 1) O 3 39. BD*( 1) C 4- H 12 0.89 0.94 0.026 11. LP ( 1) O 3 40. BD*( 1) C 4- H 13 0.89 0.94 0.026 11. LP ( 1) O 3 45. BD*( 1) C 6- C 7 0.61 0.88 0.021 11. LP ( 1) O 3 63. RY ( 1) C 2 1.37 1.23 0.037 11. LP ( 1) O 3 66. RY ( 4) C 2 1.25 2.66 0.052 11. LP ( 1) O 3 83. RY ( 1) C 4 0.99 1.37 0.033 11. LP ( 1) O 3 84. RY ( 2) C 4 0.52 1.25 0.023 12. LP ( 2) O 3 34. BD*( 2) O 1- C 2 49.40 0.33 0.114 12. LP ( 2) O 3 39. BD*( 1) C 4- H 12 4.71 0.77 0.054 12. LP ( 2) O 3 40. BD*( 1) C 4- H 13 4.71 0.77 0.054 12. LP ( 2) O 3 65. RY ( 3) C 2 1.90 2.43 0.061 12. LP ( 2) O 3 70. RY ( 8) C 2 0.60 1.93 0.030 12. LP ( 2) O 3 87. RY ( 5) C 4 1.03 2.09 0.041 13. BD ( 1) O 1- C 2 36. BD*( 1) C 2- C 8 0.57 1.30 0.024 13. BD ( 1) O 1- C 2 83. RY ( 1) C 4 0.71 1.79 0.032 14. BD ( 2) O 1- C 2 34. BD*( 2) O 1- C 2 0.78 0.39 0.016 14. BD ( 2) O 1- C 2 51. BD*( 1) C 8- H 10 1.31 0.81 0.029 14. BD ( 2) O 1- C 2 52. BD*( 1) C 8- H 11 1.31 0.81 0.029 15. BD ( 1) C 2- O 3 38. BD*( 1) C 4- C 7 0.95 1.20 0.030 15. BD ( 1) C 2- O 3 50. BD*( 1) C 8- H 9 0.81 1.26 0.029 15. BD ( 1) C 2- O 3 114. RY ( 2) C 7 0.53 1.56 0.026 15. BD ( 1) C 2- O 3 123. RY ( 1) C 8 0.55 1.51 0.026 16. BD ( 1) C 2- C 8 37. BD*( 1) O 3- C 4 3.23 0.84 0.047 16. BD ( 1) C 2- C 8 53. RY ( 1) O 1 1.03 1.84 0.039 16. BD ( 1) C 2- C 8 73. RY ( 1) O 3 0.87 1.76 0.035 16. BD ( 1) C 2- C 8 83. RY ( 1) C 4 0.54 1.45 0.025 17. BD ( 1) O 3- C 4 36. BD*( 1) C 2- C 8 2.45 1.10 0.046 17. BD ( 1) O 3- C 4 45. BD*( 1) C 6- C 7 1.53 1.10 0.037 17. BD ( 1) O 3- C 4 63. RY ( 1) C 2 1.37 1.45 0.040 18. BD ( 1) C 4- C 7 35. BD*( 1) C 2- O 3 1.61 0.92 0.034 18. BD ( 1) C 4- C 7 41. BD*( 1) C 5- C 6 1.86 0.93 0.037 18. BD ( 1) C 4- C 7 73. RY ( 1) O 3 0.61 1.72 0.029 18. BD ( 1) C 4- C 7 104. RY ( 2) C 6 1.35 1.47 0.040 19. BD ( 1) C 4- H 12 48. BD*( 1) C 7- H 14 2.47 0.93 0.043 19. BD ( 1) C 4- H 12 74. RY ( 2) O 3 0.64 1.57 0.028 19. BD ( 1) C 4- H 12 113. RY ( 1) C 7 0.74 1.57 0.030 20. BD ( 1) C 4- H 13 49. BD*( 1) C 7- H 15 2.47 0.93 0.043 20. BD ( 1) C 4- H 13 74. RY ( 2) O 3 0.64 1.57 0.028 20. BD ( 1) C 4- H 13 113. RY ( 1) C 7 0.74 1.57 0.030 21. BD ( 1) C 5- C 6 38. BD*( 1) C 4- C 7 1.90 0.91 0.037 21. BD ( 1) C 5- C 6 114. RY ( 2) C 7 0.50 1.27 0.022 21. BD ( 1) C 5- C 6 115. RY ( 3) C 7 0.83 1.46 0.031 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 1.55 0.026 23. BD ( 1) C 5- H 19 47. BD*( 1) C 6- H 17 2.44 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 2.44 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 2.72 0.78 0.041 25. BD ( 1) C 6- C 7 42. BD*( 1) C 5- H 18 1.38 0.97 0.033 25. BD ( 1) C 6- C 7 84. RY ( 2) C 4 0.73 1.27 0.027 25. BD ( 1) C 6- C 7 93. RY ( 1) C 5 1.09 1.43 0.035 26. BD ( 1) C 6- H 16 44. BD*( 1) C 5- H 20 2.60 0.91 0.043 26. BD ( 1) C 6- H 16 48. BD*( 1) C 7- H 14 2.60 0.91 0.043 26. BD ( 1) C 6- H 16 94. RY ( 2) C 5 0.57 1.43 0.025 26. BD ( 1) C 6- H 16 113. RY ( 1) C 7 0.64 1.54 0.028 27. BD ( 1) C 6- H 17 43. BD*( 1) C 5- H 19 2.60 0.91 0.043 27. BD ( 1) C 6- H 17 49. BD*( 1) C 7- H 15 2.60 0.91 0.043 27. BD ( 1) C 6- H 17 94. RY ( 2) C 5 0.57 1.43 0.025 27. BD ( 1) C 6- H 17 113. RY ( 1) C 7 0.64 1.54 0.028 28. BD ( 1) C 7- H 14 37. BD*( 1) O 3- C 4 0.68 0.73 0.020 28. BD ( 1) C 7- H 14 39. BD*( 1) C 4- H 12 2.59 0.91 0.043 28. BD ( 1) C 7- H 14 46. BD*( 1) C 6- H 16 2.52 0.91 0.043 28. BD ( 1) C 7- H 14 85. RY ( 3) C 4 0.54 1.71 0.027 28. BD ( 1) C 7- H 14 103. RY ( 1) C 6 0.61 1.53 0.027 29. BD ( 1) C 7- H 15 37. BD*( 1) O 3- C 4 0.68 0.73 0.020 29. BD ( 1) C 7- H 15 40. BD*( 1) C 4- H 13 2.59 0.91 0.043 29. BD ( 1) C 7- H 15 47. BD*( 1) C 6- H 17 2.52 0.91 0.043 29. BD ( 1) C 7- H 15 85. RY ( 3) C 4 0.54 1.71 0.027 29. BD ( 1) C 7- H 15 103. RY ( 1) C 6 0.61 1.53 0.027 30. BD ( 1) C 8- H 9 33. BD*( 1) O 1- C 2 0.59 1.10 0.023 30. BD ( 1) C 8- H 9 35. BD*( 1) C 2- O 3 4.43 0.86 0.055 31. BD ( 1) C 8- H 10 33. BD*( 1) O 1- C 2 1.93 1.10 0.041 31. BD ( 1) C 8- H 10 34. BD*( 2) O 1- C 2 5.25 0.50 0.046 31. BD ( 1) C 8- H 10 67. RY ( 5) C 2 0.58 1.43 0.026 32. BD ( 1) C 8- H 11 33. BD*( 1) O 1- C 2 1.93 1.10 0.041 32. BD ( 1) C 8- H 11 34. BD*( 2) O 1- C 2 5.25 0.50 0.046 32. BD ( 1) C 8- H 11 67. RY ( 5) C 2 0.58 1.43 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 -19.12970 2. CR ( 1) C 2 2.00000 -10.31135 3. CR ( 1) O 3 2.00000 -19.18464 4. CR ( 1) C 4 1.99999 -10.23804 5. CR ( 1) C 5 1.99999 -10.17863 6. CR ( 1) C 6 1.99999 -10.18900 7. CR ( 1) C 7 1.99999 -10.18741 8. CR ( 1) C 8 1.99999 -10.19356 9. LP ( 1) O 1 1.97639 -0.53989 63(v),36(v),35(v),69(v) 10. LP ( 2) O 1 1.84945 -0.24845 35(v),36(v),64(v),66(v) 38(r) 11. LP ( 1) O 3 1.96495 -0.49162 33(v),63(v),66(v),38(v) 83(v),39(v),40(v),36(v) 45(r),84(v) 12. LP ( 2) O 3 1.79512 -0.31347 34(v),39(v),40(v),65(v) 87(v),70(v) 13. BD ( 1) O 1- C 2 1.99760 -0.91082 83(r),36(g) 14. BD ( 2) O 1- C 2 1.99064 -0.37190 51(v),52(v),34(g) 15. BD ( 1) C 2- O 3 1.99289 -0.80335 38(v),50(v),123(v),114(r) 16. BD ( 1) C 2- C 8 1.98538 -0.57337 37(v),53(v),73(v),83(r) 17. BD ( 1) O 3- C 4 1.98822 -0.71317 36(v),45(v),63(v) 18. BD ( 1) C 4- C 7 1.98614 -0.53420 41(v),35(v),104(v),73(v) 19. BD ( 1) C 4- H 12 1.98775 -0.48567 48(v),113(v),74(v) 20. BD ( 1) C 4- H 13 1.98775 -0.48567 49(v),113(v),74(v) 21. BD ( 1) C 5- C 6 1.98987 -0.51124 38(v),115(v),114(v) 22. BD ( 1) C 5- H 18 1.99034 -0.46256 45(v),105(v) 23. BD ( 1) C 5- H 19 1.99121 -0.46237 47(v),103(v) 24. BD ( 1) C 5- H 20 1.99121 -0.46237 46(v),103(v) 25. BD ( 1) C 6- C 7 1.98117 -0.51113 37(v),42(v),93(v),84(v) 26. BD ( 1) C 6- H 16 1.98192 -0.45943 44(v),48(v),113(v),94(v) 27. BD ( 1) C 6- H 17 1.98192 -0.45943 43(v),49(v),113(v),94(v) 28. BD ( 1) C 7- H 14 1.98049 -0.46072 39(v),46(v),37(v),103(v) 85(v) 29. BD ( 1) C 7- H 15 1.98049 -0.46072 40(v),47(v),37(v),103(v) 85(v) 30. BD ( 1) C 8- H 9 1.98728 -0.47999 35(v),33(v) 31. BD ( 1) C 8- H 10 1.97657 -0.48259 34(v),33(v),67(v) 32. BD ( 1) C 8- H 11 1.97657 -0.48259 34(v),33(v),67(v) ------ non-Lewis ---------------------------------- 33. BD*( 1) O 1- C 2 0.02135 0.61666 34. BD*( 2) O 1- C 2 0.21907 0.01892 35. BD*( 1) C 2- O 3 0.10485 0.38107 36. BD*( 1) C 2- C 8 0.05373 0.38711 37. BD*( 1) O 3- C 4 0.02778 0.26743 38. BD*( 1) C 4- C 7 0.01342 0.40151 39. BD*( 1) C 4- H 12 0.02097 0.45181 40. BD*( 1) C 4- H 13 0.02097 0.45181 41. BD*( 1) C 5- C 6 0.00569 0.39242 42. BD*( 1) C 5- H 18 0.00476 0.45891 43. BD*( 1) C 5- H 19 0.00777 0.45251 44. BD*( 1) C 5- H 20 0.00777 0.45251 45. BD*( 1) C 6- C 7 0.01235 0.39001 46. BD*( 1) C 6- H 16 0.01430 0.45015 47. BD*( 1) C 6- H 17 0.01430 0.45015 48. BD*( 1) C 7- H 14 0.01498 0.44930 49. BD*( 1) C 7- H 15 0.01498 0.44930 50. BD*( 1) C 8- H 9 0.00393 0.45912 51. BD*( 1) C 8- H 10 0.00544 0.44143 52. BD*( 1) C 8- H 11 0.00544 0.44143 53. RY ( 1) O 1 0.00156 1.26304 54. RY ( 2) O 1 0.00056 1.03300 55. RY ( 3) O 1 0.00012 1.43973 56. RY ( 4) O 1 0.00008 2.50962 57. RY ( 5) O 1 0.00003 2.43217 58. RY ( 6) O 1 0.00002 2.04550 59. RY ( 7) O 1 0.00001 1.83003 60. RY ( 8) O 1 0.00000 2.06004 61. RY ( 9) O 1 0.00000 2.00386 62. RY (10) O 1 0.00000 2.84602 63. RY ( 1) C 2 0.02060 0.73747 64. RY ( 2) C 2 0.00769 1.52482 65. RY ( 3) C 2 0.00334 2.11538 66. RY ( 4) C 2 0.00301 2.17269 67. RY ( 5) C 2 0.00154 0.94384 68. RY ( 6) C 2 0.00097 2.23396 69. RY ( 7) C 2 0.00041 3.44886 70. RY ( 8) C 2 0.00014 1.61863 71. RY ( 9) C 2 0.00014 1.27936 72. RY (10) C 2 0.00001 2.25253 73. RY ( 1) O 3 0.00282 1.18936 74. RY ( 2) O 3 0.00185 1.08759 75. RY ( 3) O 3 0.00093 1.89043 76. RY ( 4) O 3 0.00035 1.92533 77. RY ( 5) O 3 0.00010 1.95583 78. RY ( 6) O 3 0.00004 2.71248 79. RY ( 7) O 3 0.00002 2.44021 80. RY ( 8) O 3 0.00001 1.90870 81. RY ( 9) O 3 0.00001 2.68514 82. RY (10) O 3 0.00000 2.35691 83. RY ( 1) C 4 0.00424 0.87912 84. RY ( 2) C 4 0.00206 0.76013 85. RY ( 3) C 4 0.00203 1.25130 86. RY ( 4) C 4 0.00141 1.54322 87. RY ( 5) C 4 0.00083 1.77840 88. RY ( 6) C 4 0.00031 2.19504 89. RY ( 7) C 4 0.00016 1.93915 90. RY ( 8) C 4 0.00004 1.77950 91. RY ( 9) C 4 0.00001 2.62147 92. RY (10) C 4 0.00001 3.57500 93. RY ( 1) C 5 0.00198 0.92048 94. RY ( 2) C 5 0.00134 0.96644 95. RY ( 3) C 5 0.00014 1.68051 96. RY ( 4) C 5 0.00009 0.73639 97. RY ( 5) C 5 0.00001 1.78241 98. RY ( 6) C 5 0.00000 1.73891 99. RY ( 7) C 5 0.00000 3.23143 100. RY ( 8) C 5 0.00000 2.15809 101. RY ( 9) C 5 0.00000 1.88660 102. RY (10) C 5 0.00000 2.50905 103. RY ( 1) C 6 0.00277 1.07282 104. RY ( 2) C 6 0.00196 0.94079 105. RY ( 3) C 6 0.00077 1.08955 106. RY ( 4) C 6 0.00020 1.86313 107. RY ( 5) C 6 0.00016 2.27612 108. RY ( 6) C 6 0.00004 2.04262 109. RY ( 7) C 6 0.00003 1.29194 110. RY ( 8) C 6 0.00000 3.43337 111. RY ( 9) C 6 0.00000 1.92146 112. RY (10) C 6 0.00000 2.28557 113. RY ( 1) C 7 0.00315 1.08326 114. RY ( 2) C 7 0.00260 0.75653 115. RY ( 3) C 7 0.00187 0.95178 116. RY ( 4) C 7 0.00023 1.51202 117. RY ( 5) C 7 0.00019 1.87041 118. RY ( 6) C 7 0.00015 2.10147 119. RY ( 7) C 7 0.00007 2.27237 120. RY ( 8) C 7 0.00001 3.47388 121. RY ( 9) C 7 0.00001 1.93845 122. RY (10) C 7 0.00000 2.36309 123. RY ( 1) C 8 0.00193 0.70500 124. RY ( 2) C 8 0.00055 1.16432 125. RY ( 3) C 8 0.00037 1.27570 126. RY ( 4) C 8 0.00015 1.82152 127. RY ( 5) C 8 0.00006 1.62452 128. RY ( 6) C 8 0.00003 1.76836 129. RY ( 7) C 8 0.00002 3.00155 130. RY ( 8) C 8 0.00001 2.40168 131. RY ( 9) C 8 0.00000 1.48280 132. RY (10) C 8 0.00000 2.34410 133. RY ( 1) H 9 0.00093 0.64605 134. RY ( 1) H 10 0.00081 0.64399 135. RY ( 1) H 11 0.00081 0.64399 136. RY ( 1) H 12 0.00204 0.65501 137. RY ( 1) H 13 0.00204 0.65501 138. RY ( 1) H 14 0.00192 0.66895 139. RY ( 1) H 15 0.00192 0.66895 140. RY ( 1) H 16 0.00162 0.66728 141. RY ( 1) H 17 0.00162 0.66728 142. RY ( 1) H 18 0.00076 0.65321 143. RY ( 1) H 19 0.00103 0.66590 144. RY ( 1) H 20 0.00103 0.66590 ------------------------------- Total Lewis 63.31128 ( 98.9239%) Valence non-Lewis 0.59386 ( 0.9279%) Rydberg non-Lewis 0.09487 ( 0.1482%) ------------------------------- 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 0.06920796 1 1 0 32 0 2.000 1.076 2 25/37 0.06295428 25 54 0 59 0 0.143 0.056 3 43/124 0.06287670 25 268 -5 0 0 0.022 0.006 QPNRT(43/124): D(0)=0.06920796; D(w)=0.06287670; dbmax=0.022; dbrms=0.006 Timing(sec): search=2.70; Gram matrix=0.29; 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 22.43 2 21.48 ( O 1- C 2), C 2- O 3, O 1, ( O 3) 3 14.02 O 1- C 2, ( C 2- O 3), ( O 1), O 3 4 7.54 O 1- C 2, ( C 2- C 8), ( O 1), C 8 5 2.77 O 1- C 2, ( C 2- C 8), ( O 3- C 4), ( O 1), O 3, C 4 6 1.95 ( O 1- C 2), C 2- O 3, O 1, ( O 3) 7 1.55 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 8 1.48 C 5- C 6, ( C 5- H 20), ( C 6- H 16), H 20 9 1.48 C 5- C 6, ( C 5- H 19), ( C 6- H 17), H 19 10 1.41 C 4- C 7, ( C 4- H 13), ( C 7- H 15), H 15 11 1.41 C 4- C 7, ( C 4- H 12), ( C 7- H 14), H 14 12 1.38 ( C 4- C 7), ( C 5- C 6), C 6- C 7, C 4 13 1.31 ( C 4- C 7), ( C 5- C 6), C 6- C 7, C 5 14 1.27 C 5- C 6, ( C 5- H 18), ( C 6- C 7), H 18 15 1.25 C 4- C 7, ( C 4- H 13), ( C 7- H 15), H 13 16 1.25 C 4- C 7, ( C 4- H 12), ( C 7- H 14), H 12 17 1.24 C 5- C 6, ( C 5- H 20), ( C 6- H 16), H 16 18 1.24 C 5- C 6, ( C 5- H 19), ( C 6- H 17), H 17 19 1.23 O 3- C 4, ( C 4- H 12), ( O 3), H 12 20 1.23 O 3- C 4, ( C 4- H 13), ( O 3), H 13 21 1.17 C 6- C 7, ( C 6- H 16), ( C 7- H 14), H 16 22 1.17 C 6- C 7, ( C 6- H 17), ( C 7- H 15), H 17 23 1.00 ( O 1- C 2), ( O 1- C 2), C 2- O 3, C 2- O 3, O 1, O 1, ( O 3), ( O 3) 24 0.97 C 6- C 7, ( C 6- H 17), ( C 7- H 15), H 15 25 0.97 C 6- C 7, ( C 6- H 16), ( C 7- H 14), H 14 26 0.95 C 5- C 6, ( C 5- H 18), ( C 6- C 7), C 7 27 0.53 ( 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 28 0.53 ( 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 29 0.47 ( 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 30 0.47 ( 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 31 0.44 ( 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 32 0.36 ( 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 33 0.33 ( 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 34 0.30 ( 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 35 0.30 ( 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 36 0.30 ( 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 37 0.30 ( 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 38 0.23 ( 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 0.23 ( 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 others 0.08 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. O t 2.0434 1.9566 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.1589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.7976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.9566 0.0000 1.1465 0.0000 0.0000 0.0000 0.0000 0.8969 0.0000 c 1.1589 --- 0.5863 0.0000 0.0000 0.0000 0.0000 0.8696 0.0000 i 0.7976 --- 0.5602 0.0000 0.0000 0.0000 0.0000 0.0273 0.0000 3. O t 0.0000 1.1465 1.8562 0.9817 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.5863 --- 0.5918 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.5602 --- 0.3900 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.9817 0.0459 0.0000 0.0000 1.0489 0.0000 0.0000 c 0.0000 0.0000 0.5918 --- 0.0000 0.0000 1.0341 0.0000 0.0000 i 0.0000 0.0000 0.3900 --- 0.0000 0.0000 0.0148 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0166 1.0617 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 1.0307 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0309 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.0617 0.0155 1.0417 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.0307 --- 1.0310 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0309 --- 0.0107 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 1.0489 0.0000 1.0417 0.0098 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.0341 0.0000 1.0310 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0148 0.0000 0.0107 --- 0.0000 0.0000 8. C t 0.0000 0.8969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0754 1.0000 c 0.0000 0.8696 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.7440 i 0.0000 0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.2560 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 0.7440 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2560 --- 10. 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 0.7472 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2528 0.0000 11. 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 0.7472 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2528 0.0000 12. H t 0.0000 0.0000 0.0000 0.9534 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7298 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2236 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.9534 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7298 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2236 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 0.9418 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7148 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2270 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9418 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7148 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2270 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9406 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7199 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2206 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9406 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7199 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2206 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.9745 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 0.2297 0.0000 0.0000 0.0000 0.0000 19. H t 0.0000 0.0000 0.0000 0.0000 0.9645 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7425 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2220 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.9645 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7425 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2220 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 0.9534 0.9534 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7298 0.7298 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2236 0.2236 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 0.9745 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 0.2297 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9406 0.9406 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7199 0.7199 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2206 0.2206 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.9418 0.9418 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7148 0.7148 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2270 0.2270 0.0000 0.0000 0.0000 8. C t 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7472 0.7472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2528 0.2528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0278 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 0.0278 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 0.0288 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 0.0288 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 0.0294 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 0.0294 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 0.0160 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 0.9645 0.9645 c 0.7425 0.7425 i 0.2220 0.2220 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 0.0201 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0201 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. O 1.9566 1.1589 0.7976 8.0000 2. C 4.0000 2.6148 1.3852 8.0000 3. O 2.1283 1.1781 0.9502 7.9691 4. C 3.9374 3.0854 0.8521 7.9667 5. C 3.9651 3.2606 0.7046 7.9636 6. C 3.9845 3.5016 0.4829 8.0000 7. C 3.9742 3.4947 0.4795 7.9680 8. C 3.8969 3.1080 0.7889 7.9445 9. H 1.0000 0.7440 0.2560 2.0000 10. H 1.0000 0.7472 0.2528 2.0000 11. H 1.0000 0.7472 0.2528 2.0000 12. H 0.9534 0.7298 0.2236 1.9623 13. H 0.9534 0.7298 0.2236 1.9623 14. H 0.9418 0.7148 0.2270 1.9411 15. H 0.9418 0.7148 0.2270 1.9411 16. H 0.9406 0.7199 0.2206 1.9400 17. H 0.9406 0.7199 0.2206 1.9400 18. H 0.9745 0.7448 0.2297 1.9810 19. H 0.9645 0.7425 0.2220 1.9691 20. H 0.9645 0.7425 0.2220 1.9691 $NRTSTR STR ! Wgt=22.43%; rhoNL=0.68872; D(0)=0.06921 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=21.48%; rhoNL=1.05259; D(0)=0.08554 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=14.02%; rhoNL=1.19954; D(0)=0.09131 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=7.54%; rhoNL=1.57551; D(0)=0.10463 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=2.77%; rhoNL=2.59299; D(0)=0.13422 LONE 1 1 3 3 4 1 END BOND T 1 2 S 2 3 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=1.95%; rhoNL=1.47026; D(0)=0.10108 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=1.55%; rhoNL=3.15137; D(0)=0.14796 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=1.48%; rhoNL=2.55797; D(0)=0.13331 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=1.48%; rhoNL=2.55797; D(0)=0.13331 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=1.41%; rhoNL=2.55569; D(0)=0.13325 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=1.41%; rhoNL=2.55569; D(0)=0.13325 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=1.38%; rhoNL=2.58145; D(0)=0.13392 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=1.31%; rhoNL=2.59351; D(0)=0.13423 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=1.27%; rhoNL=2.63255; D(0)=0.13524 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=1.25%; rhoNL=2.54272; D(0)=0.13291 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=2.54272; D(0)=0.13291 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=1.24%; rhoNL=2.56189; D(0)=0.13341 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=1.24%; rhoNL=2.56189; D(0)=0.13341 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=1.23%; rhoNL=1.94616; D(0)=0.11628 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=1.23%; rhoNL=1.94616; D(0)=0.11628 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=1.17%; rhoNL=2.54623; D(0)=0.13300 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 STR ! Wgt=1.17%; rhoNL=2.54623; D(0)=0.13300 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=1.00%; rhoNL=1.83413; D(0)=0.11289 LONE 1 4 END BOND T 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 $END NBO analysis completed in 3.80 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-13362/514261/Gau-11325.EUF" Read unf file /scratch/webmo-13362/514261/Gau-11325.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C6H12O2 n-butyl acetate (0°) 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= -386.334698728 dipole= -0.641266921220 -0.477141877284 -0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\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 (0°)\\0,1\O\C,1,1.211611844\O,2,1.352807055, 1,123.6669534\C,3,1.445395269,2,115.9049342,1,0.,0\C,1,6.566682385,2,6 6.83955924,4,0.,0\C,5,1.531989246,4,21.00968199,3,180.,0\C,4,1.5207975 09,3,107.7713338,6,0.,0\C,2,1.511765451,1,125.5306101,3,180.,0\H,8,1.0 90460956,2,109.4410278,7,180.,0\H,8,1.094978155,2,110.1558262,9,120.92 7618,0\H,8,1.094978155,2,110.1558262,9,-120.927618,0\H,4,1.09563577,3, 108.903876,7,-121.5784569,0\H,4,1.09563577,3,108.903876,7,121.5784569, 0\H,7,1.098122396,4,109.0033957,6,-122.0103322,0\H,7,1.098122396,4,109 .0033957,6,122.0103322,0\H,6,1.099063745,5,109.4407177,7,122.0477331,0 \H,6,1.099063745,5,109.4407177,7,-122.0477331,0\H,5,1.095627461,6,111. 269666,17,57.95226688,0\H,5,1.096775438,6,111.175534,18,120.089486,0\H ,5,1.096775438,6,111.175534,18,-120.089486,0\\Version=ES64L-G16RevC.01 \State=1-A'\HF=-386.3346987\RMSD=7.097e-09\Dipole=0.3605912,0.,0.71334 53\Quadrupole=2.6797187,1.1613136,-3.8410323,0.,-4.3568494,0.\PG=CS [S G(C6H2O2),X(H10)]\\@ The archive entry for this job was punched. ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 2 minutes 2.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.1 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 31 20:36:28 2020.