Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/514263/Gau-11499.inp" -scrdir="/scratch/webmo-13362/514263/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11500. 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 (100°) ------------------------------- 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 1.20364 B2 1.38029 B3 1.43729 B4 6.94266 B5 1.53216 B6 1.52162 B7 1.51226 B8 1.09095 B9 1.09623 B10 1.09541 B11 1.10099 B12 1.09877 B13 1.09731 B14 1.09789 B15 1.09931 B16 1.09901 B17 1.09561 B18 1.09669 B19 1.09656 A1 121.35452 A2 116.88364 A3 49.20738 A4 21.16089 A5 108.14154 A6 124.77988 A7 110.25742 A8 108.91396 A9 111.15081 A10 110.1885 A11 109.17071 A12 108.44282 A13 108.66272 A14 109.38781 A15 109.39859 A16 111.26233 A17 111.17396 A18 111.13898 D1 100.12289 D2 14.37042 D3 179.4225 D4 -0.51007 D5 -175.16408 D6 158.3087 D7 120.30339 D8 -122.11062 D9 -120.90583 D10 120.66393 D11 -122.14549 D12 122.24441 D13 122.1035 D14 -122.00219 D15 57.97383 D16 120.10553 D17 -120.08467 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 1.203638 3 8 0 1.178715 0.000000 1.921844 4 6 0 1.616478 1.261999 2.452427 5 6 0 4.816198 2.105052 4.535797 6 6 0 3.495622 2.328689 3.791762 7 6 0 2.926727 1.035997 3.192354 8 6 0 -1.237673 -0.104712 2.066269 9 1 0 -2.134919 -0.029128 1.450299 10 1 0 -1.228222 -1.070081 2.585585 11 1 0 -1.248723 0.672901 2.837712 12 1 0 0.854713 1.672878 3.132921 13 1 0 1.752194 1.973300 1.626029 14 1 0 3.648140 0.593802 2.493705 15 1 0 2.759504 0.294351 3.984414 16 1 0 2.759728 2.769853 4.479012 17 1 0 3.647831 3.066692 2.991752 18 1 0 5.200721 3.042233 4.953174 19 1 0 4.689359 1.397363 5.363934 20 1 0 5.583183 1.697582 3.866357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203638 0.000000 3 O 2.254519 1.380286 0.000000 4 C 3.196879 2.401065 1.437287 0.000000 5 C 6.942656 6.223367 4.949271 3.910164 0.000000 6 C 5.658589 4.933615 3.779874 2.542211 1.532162 7 C 4.453105 3.687006 2.396462 1.521618 2.553002 8 C 2.410865 1.512261 2.422964 3.187976 6.901520 9 H 2.581103 2.149318 3.347144 4.091973 7.898927 10 H 3.055954 2.136208 2.716426 3.680848 7.100691 11 H 3.172494 2.163864 2.680311 2.950399 6.458933 12 H 3.652978 2.692803 2.090503 1.100990 4.224713 13 H 3.099688 2.672548 2.076126 1.098773 4.227556 14 H 4.458709 3.914818 2.603399 2.139122 2.796136 15 H 4.855622 3.928641 2.615288 2.142390 2.795113 16 H 5.945565 5.100614 4.087884 2.772670 2.162002 17 H 5.626887 5.090052 4.079931 2.770233 2.161922 18 H 7.799783 7.096598 5.883933 4.719086 1.095613 19 H 7.260475 6.422677 5.111284 4.235304 1.096687 20 H 7.000174 6.414343 5.105120 4.233637 1.096562 6 7 8 9 10 6 C 0.000000 7 C 1.534270 0.000000 8 C 5.594895 4.462232 0.000000 9 H 6.537947 5.457976 1.090954 0.000000 10 H 5.943165 4.697588 1.096228 1.787332 0.000000 11 H 5.114749 4.206185 1.095412 1.789721 1.761242 12 H 2.799744 2.168500 2.945446 3.829613 3.487409 13 H 2.802900 2.170585 3.667594 4.376099 4.366440 14 H 2.172107 1.097308 4.953967 5.909357 5.153238 15 H 2.171985 1.097890 4.451512 5.521028 4.440761 16 H 1.099308 2.165557 5.483035 6.400388 5.850975 17 H 1.099014 2.164245 5.897667 6.737980 6.407321 18 H 2.182976 3.506639 7.725956 8.689936 7.990489 19 H 2.182681 2.820145 6.946980 7.995135 6.987508 20 H 2.182148 2.819350 7.280979 8.269701 7.462947 11 12 13 14 15 11 H 0.000000 12 H 2.347668 0.000000 13 H 3.487795 1.779451 0.000000 14 H 4.909569 3.062064 2.500098 0.000000 15 H 4.186181 2.500721 3.065212 1.761125 0.000000 16 H 4.812355 2.577674 3.128760 3.076674 2.524428 17 H 5.452542 3.124765 2.579564 2.522546 3.075773 18 H 7.189175 4.906755 4.909669 3.801883 3.801170 19 H 6.493648 4.444979 4.788588 3.157224 2.616114 20 H 6.984484 4.785078 4.446523 2.616657 3.155338 16 17 18 19 20 16 H 0.000000 17 H 1.757493 0.000000 18 H 2.501492 2.501847 0.000000 19 H 2.527902 3.081993 1.770822 0.000000 20 H 3.081722 2.526853 1.770745 1.769686 0.000000 Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.854531 -1.192033 0.213857 2 6 0 2.249221 -0.188878 -0.061866 3 8 0 0.961230 -0.239991 -0.555482 4 6 0 -0.102807 0.011040 0.377579 5 6 0 -3.969042 0.017228 -0.206863 6 6 0 -2.636795 0.133888 0.540820 7 6 0 -1.424020 -0.103445 -0.368485 8 6 0 2.826152 1.208102 -0.011564 9 1 0 3.814282 1.192282 0.450529 10 1 0 2.904081 1.597375 -1.033381 11 1 0 2.167753 1.888020 0.539934 12 1 0 0.006448 1.014379 0.817526 13 1 0 -0.049248 -0.724269 1.192290 14 1 0 -1.481176 -1.100918 -0.822209 15 1 0 -1.424645 0.619407 -1.194830 16 1 0 -2.562150 1.129801 1.000237 17 1 0 -2.619059 -0.587459 1.369781 18 1 0 -4.817691 0.190357 0.464099 19 1 0 -4.031752 0.749237 -1.021082 20 1 0 -4.089184 -0.979640 -0.647621 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4027644 0.6986762 0.6690528 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 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3038742527 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.313954014 A.U. after 14 cycles NFock= 14 Conv=0.27D-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 -- -19.16499 -19.14224 -10.31814 -10.24810 -10.19880 Alpha occ. eigenvalues -- -10.19142 -10.18892 -10.18010 -1.08514 -1.01301 Alpha occ. eigenvalues -- -0.80465 -0.75430 -0.72797 -0.64586 -0.59077 Alpha occ. eigenvalues -- -0.56177 -0.49778 -0.48960 -0.47082 -0.45683 Alpha occ. eigenvalues -- -0.43257 -0.42789 -0.41645 -0.40279 -0.38346 Alpha occ. eigenvalues -- -0.37032 -0.34719 -0.34398 -0.33532 -0.33412 Alpha occ. eigenvalues -- -0.28304 -0.26621 Alpha virt. eigenvalues -- -0.00629 0.08071 0.08799 0.11827 0.12023 Alpha virt. eigenvalues -- 0.13900 0.14446 0.15167 0.15906 0.17260 Alpha virt. eigenvalues -- 0.18146 0.18771 0.19501 0.20706 0.21619 Alpha virt. eigenvalues -- 0.23981 0.25394 0.27364 0.32019 0.34971 Alpha virt. eigenvalues -- 0.48216 0.50531 0.52056 0.54268 0.54541 Alpha virt. eigenvalues -- 0.55862 0.56999 0.58160 0.60035 0.62167 Alpha virt. eigenvalues -- 0.62609 0.66727 0.68459 0.68837 0.70227 Alpha virt. eigenvalues -- 0.74374 0.79842 0.81439 0.82968 0.83881 Alpha virt. eigenvalues -- 0.85385 0.85819 0.89530 0.89853 0.90449 Alpha virt. eigenvalues -- 0.91323 0.91823 0.93446 0.94353 0.96769 Alpha virt. eigenvalues -- 0.98171 0.99228 1.03416 1.05629 1.08796 Alpha virt. eigenvalues -- 1.13033 1.17621 1.19927 1.31373 1.36827 Alpha virt. eigenvalues -- 1.38392 1.39969 1.43573 1.44533 1.51438 Alpha virt. eigenvalues -- 1.57143 1.61718 1.68768 1.75059 1.77025 Alpha virt. eigenvalues -- 1.77568 1.80220 1.82811 1.86791 1.87279 Alpha virt. eigenvalues -- 1.90856 1.91276 1.93647 1.94193 1.99494 Alpha virt. eigenvalues -- 2.00485 2.01776 2.06372 2.08125 2.13167 Alpha virt. eigenvalues -- 2.18155 2.20423 2.25582 2.26354 2.29722 Alpha virt. eigenvalues -- 2.34567 2.38972 2.39401 2.41195 2.49474 Alpha virt. eigenvalues -- 2.55569 2.62752 2.63698 2.70056 2.77479 Alpha virt. eigenvalues -- 2.89135 2.94524 2.96982 3.07729 3.92955 Alpha virt. eigenvalues -- 4.09554 4.13212 4.19364 4.25997 4.36855 Alpha virt. eigenvalues -- 4.46514 4.53027 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16499 -19.14224 -10.31814 -10.24810 -10.19880 1 1 O 1S -0.00011 0.99270 -0.00013 0.00001 -0.00003 2 2S 0.00013 0.02553 0.00055 0.00005 -0.00016 3 2PX 0.00002 -0.00060 -0.00001 -0.00005 0.00001 4 2PY 0.00003 0.00100 -0.00004 -0.00000 0.00001 5 2PZ 0.00001 -0.00027 -0.00003 0.00002 0.00001 6 3S -0.00037 0.01517 -0.00412 -0.00011 0.00055 7 3PX -0.00015 -0.00106 0.00146 0.00033 -0.00049 8 3PY -0.00033 0.00161 -0.00147 0.00007 -0.00010 9 3PZ -0.00011 -0.00047 0.00078 -0.00013 -0.00019 10 4XX 0.00001 -0.00810 0.00015 -0.00002 -0.00000 11 4YY -0.00001 -0.00784 0.00009 0.00006 -0.00006 12 4ZZ 0.00011 -0.00826 0.00039 0.00003 -0.00017 13 4XY 0.00003 -0.00031 0.00026 0.00003 -0.00007 14 4XZ -0.00005 0.00010 -0.00016 0.00000 0.00007 15 4YZ -0.00000 -0.00014 0.00016 -0.00003 -0.00004 16 2 C 1S -0.00001 -0.00001 0.99301 -0.00001 -0.00113 17 2S 0.00022 0.00038 0.04846 -0.00028 -0.00033 18 2PX -0.00037 -0.00008 -0.00058 0.00004 -0.00003 19 2PY -0.00010 0.00007 -0.00060 -0.00003 -0.00012 20 2PZ -0.00020 -0.00004 -0.00010 -0.00004 -0.00000 21 3S -0.00088 -0.00294 -0.00900 0.00095 0.00420 22 3PX 0.00169 -0.00187 0.00051 -0.00114 0.00170 23 3PY 0.00071 0.00371 -0.00558 -0.00007 0.00282 24 3PZ 0.00076 -0.00090 0.00012 0.00027 0.00036 25 4XX 0.00019 -0.00028 -0.00850 0.00011 -0.00027 26 4YY 0.00002 -0.00070 -0.00840 -0.00008 -0.00051 27 4ZZ 0.00005 -0.00010 -0.00925 -0.00005 -0.00018 28 4XY 0.00002 0.00046 -0.00047 0.00002 -0.00013 29 4XZ 0.00013 -0.00012 0.00035 -0.00002 -0.00002 30 4YZ -0.00000 0.00020 -0.00021 0.00000 -0.00001 31 3 O 1S 0.99267 0.00014 0.00000 -0.00009 -0.00008 32 2S 0.02574 0.00011 0.00040 -0.00007 -0.00038 33 2PX 0.00019 0.00000 -0.00003 0.00007 -0.00007 34 2PY 0.00022 0.00006 -0.00007 -0.00001 -0.00003 35 2PZ 0.00077 -0.00000 0.00010 -0.00004 -0.00004 36 3S 0.01339 -0.00059 -0.00110 0.00162 0.00145 37 3PX 0.00009 -0.00010 -0.00070 -0.00055 0.00054 38 3PY -0.00004 -0.00049 0.00068 -0.00001 -0.00011 39 3PZ 0.00035 -0.00001 -0.00121 -0.00018 0.00021 40 4XX -0.00838 0.00003 -0.00045 -0.00048 -0.00018 41 4YY -0.00828 0.00002 0.00035 0.00003 -0.00020 42 4ZZ -0.00836 0.00005 0.00012 -0.00041 -0.00032 43 4XY -0.00001 0.00002 0.00011 0.00011 0.00002 44 4XZ 0.00002 -0.00000 -0.00033 0.00038 0.00008 45 4YZ -0.00003 0.00001 0.00001 -0.00013 -0.00001 46 4 C 1S 0.00001 0.00000 -0.00009 0.99306 0.00003 47 2S 0.00019 0.00001 -0.00037 0.04936 -0.00004 48 2PX 0.00020 0.00002 -0.00011 0.00068 -0.00006 49 2PY -0.00007 0.00002 -0.00002 -0.00009 -0.00003 50 2PZ -0.00028 -0.00002 -0.00010 -0.00043 0.00002 51 3S -0.00218 -0.00002 0.00134 -0.01717 0.00028 52 3PX -0.00032 -0.00012 0.00216 0.00080 0.00004 53 3PY 0.00025 -0.00006 -0.00014 0.00004 0.00019 54 3PZ 0.00081 -0.00002 0.00041 0.00035 -0.00017 55 4XX 0.00018 0.00001 0.00013 -0.00880 -0.00006 56 4YY 0.00003 -0.00000 -0.00003 -0.00880 -0.00004 57 4ZZ 0.00022 0.00003 -0.00011 -0.00879 -0.00001 58 4XY -0.00005 -0.00002 -0.00003 -0.00003 -0.00003 59 4XZ -0.00020 -0.00000 -0.00011 -0.00016 -0.00004 60 4YZ 0.00006 -0.00003 0.00002 0.00001 0.00003 61 5 C 1S 0.00000 0.00000 -0.00002 -0.00006 -0.00000 62 2S 0.00000 0.00001 -0.00007 -0.00018 -0.00001 63 2PX 0.00001 -0.00000 0.00004 -0.00003 0.00000 64 2PY 0.00000 -0.00000 0.00000 0.00001 0.00000 65 2PZ 0.00000 -0.00000 0.00001 0.00003 -0.00000 66 3S 0.00001 -0.00004 0.00069 0.00109 0.00007 67 3PX 0.00002 -0.00002 0.00024 0.00063 0.00001 68 3PY -0.00001 0.00003 -0.00000 -0.00003 -0.00002 69 3PZ -0.00005 -0.00001 0.00014 -0.00004 0.00003 70 4XX 0.00001 -0.00000 0.00002 -0.00000 0.00000 71 4YY 0.00001 0.00000 -0.00001 -0.00006 -0.00000 72 4ZZ -0.00001 0.00000 -0.00002 -0.00007 0.00000 73 4XY 0.00000 0.00000 -0.00000 0.00000 -0.00000 74 4XZ -0.00000 -0.00000 0.00002 0.00002 0.00000 75 4YZ -0.00001 0.00000 -0.00000 -0.00001 0.00000 76 6 C 1S 0.00003 -0.00000 0.00002 -0.00007 -0.00000 77 2S 0.00014 -0.00001 0.00010 -0.00013 -0.00000 78 2PX -0.00000 0.00001 -0.00009 -0.00010 -0.00001 79 2PY 0.00000 0.00001 -0.00001 -0.00001 -0.00001 80 2PZ 0.00001 -0.00000 -0.00001 -0.00006 -0.00000 81 3S -0.00109 0.00006 -0.00118 0.00012 -0.00002 82 3PX -0.00052 -0.00002 0.00020 0.00063 0.00008 83 3PY 0.00006 -0.00012 0.00017 0.00013 0.00004 84 3PZ 0.00023 -0.00000 0.00047 0.00055 0.00002 85 4XX 0.00001 0.00000 -0.00002 -0.00004 -0.00000 86 4YY 0.00004 -0.00000 0.00003 -0.00006 0.00000 87 4ZZ 0.00004 -0.00000 0.00000 -0.00004 -0.00000 88 4XY 0.00001 -0.00001 0.00000 -0.00000 0.00000 89 4XZ 0.00003 0.00000 0.00000 -0.00002 -0.00000 90 4YZ -0.00000 0.00000 -0.00001 0.00001 -0.00000 91 7 C 1S -0.00002 0.00000 -0.00002 0.00182 0.00002 92 2S -0.00002 0.00001 -0.00008 -0.00017 0.00000 93 2PX 0.00010 -0.00001 0.00010 -0.00016 0.00001 94 2PY -0.00001 -0.00003 0.00000 -0.00001 0.00000 95 2PZ -0.00003 0.00001 -0.00005 -0.00011 0.00000 96 3S 0.00134 -0.00010 0.00137 0.00424 -0.00013 97 3PX -0.00035 -0.00000 -0.00026 0.00225 -0.00006 98 3PY 0.00013 0.00016 0.00013 0.00010 -0.00007 99 3PZ 0.00062 -0.00008 0.00080 0.00110 0.00000 100 4XX -0.00007 -0.00000 0.00001 -0.00030 0.00001 101 4YY -0.00005 -0.00000 -0.00004 -0.00011 0.00000 102 4ZZ -0.00001 0.00000 0.00001 -0.00020 0.00001 103 4XY 0.00000 -0.00000 0.00000 -0.00001 -0.00001 104 4XZ 0.00000 -0.00000 -0.00000 -0.00009 0.00001 105 4YZ 0.00001 -0.00001 0.00003 -0.00002 0.00000 106 8 C 1S 0.00004 0.00002 0.00082 -0.00007 0.99289 107 2S 0.00025 0.00012 -0.00040 -0.00008 0.05030 108 2PX -0.00004 -0.00003 0.00009 0.00006 -0.00016 109 2PY 0.00001 0.00001 0.00020 0.00000 -0.00007 110 2PZ -0.00001 -0.00002 -0.00002 0.00003 -0.00005 111 3S -0.00118 -0.00121 0.00592 0.00059 -0.01795 112 3PX 0.00024 0.00099 -0.00184 0.00002 0.00059 113 3PY 0.00050 0.00021 -0.00232 -0.00005 0.00123 114 3PZ -0.00007 0.00031 0.00001 -0.00018 0.00011 115 4XX 0.00001 -0.00000 -0.00018 -0.00009 -0.00917 116 4YY -0.00003 0.00002 -0.00047 -0.00001 -0.00926 117 4ZZ 0.00006 0.00002 -0.00016 -0.00006 -0.00918 118 4XY -0.00003 -0.00002 -0.00006 -0.00004 -0.00001 119 4XZ -0.00002 0.00001 -0.00004 0.00000 0.00000 120 4YZ 0.00002 -0.00001 0.00000 0.00002 0.00002 121 9 H 1S 0.00006 0.00001 -0.00014 -0.00002 -0.00002 122 2S -0.00011 -0.00037 0.00027 0.00004 0.00268 123 10 H 1S 0.00007 0.00005 -0.00025 -0.00003 -0.00001 124 2S -0.00001 0.00012 0.00028 -0.00019 0.00280 125 11 H 1S 0.00006 0.00006 -0.00024 0.00001 -0.00005 126 2S 0.00014 0.00018 -0.00028 -0.00027 0.00286 127 12 H 1S 0.00007 0.00003 -0.00016 0.00001 0.00000 128 2S 0.00002 -0.00009 -0.00019 0.00297 -0.00028 129 13 H 1S 0.00007 -0.00003 -0.00016 0.00006 0.00001 130 2S 0.00011 0.00011 -0.00049 0.00284 0.00016 131 14 H 1S 0.00004 0.00003 -0.00000 -0.00016 -0.00001 132 2S -0.00005 0.00004 0.00009 0.00014 0.00001 133 15 H 1S 0.00004 -0.00003 0.00004 -0.00015 0.00002 134 2S -0.00003 -0.00005 0.00006 0.00019 0.00001 135 16 H 1S 0.00005 0.00001 -0.00001 -0.00003 -0.00002 136 2S 0.00003 0.00006 -0.00001 -0.00036 0.00001 137 17 H 1S 0.00005 -0.00000 -0.00000 -0.00004 0.00001 138 2S 0.00003 -0.00006 0.00007 -0.00032 -0.00001 139 18 H 1S 0.00001 0.00000 -0.00002 -0.00001 -0.00000 140 2S -0.00003 0.00000 -0.00006 0.00016 -0.00001 141 19 H 1S -0.00001 0.00000 -0.00002 -0.00007 0.00000 142 2S -0.00001 -0.00001 -0.00001 -0.00008 0.00001 143 20 H 1S -0.00001 0.00000 -0.00002 -0.00007 -0.00000 144 2S -0.00000 0.00002 -0.00003 -0.00008 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -10.19142 -10.18892 -10.18010 -1.08514 -1.01301 1 1 O 1S 0.00000 -0.00000 0.00000 -0.12501 0.15188 2 2S 0.00001 -0.00000 0.00001 0.27161 -0.32787 3 2PX -0.00000 -0.00001 -0.00001 -0.06439 0.05131 4 2PY -0.00001 -0.00000 -0.00000 0.09366 -0.10385 5 2PZ -0.00000 0.00001 0.00000 -0.02812 0.02483 6 3S -0.00009 0.00001 -0.00003 0.24884 -0.32293 7 3PX 0.00006 0.00010 0.00006 -0.02781 0.01431 8 3PY 0.00000 -0.00001 -0.00000 0.02887 -0.03678 9 3PZ 0.00003 -0.00007 -0.00002 -0.01107 0.00804 10 4XX 0.00000 -0.00001 -0.00000 -0.00114 0.00690 11 4YY 0.00000 -0.00000 0.00001 0.00263 -0.00239 12 4ZZ 0.00001 -0.00000 0.00000 -0.00311 0.00590 13 4XY 0.00001 0.00002 0.00001 -0.00920 0.00581 14 4XZ -0.00000 0.00001 -0.00000 0.00166 -0.00018 15 4YZ 0.00000 -0.00001 -0.00001 -0.00359 0.00284 16 2 C 1S 0.00000 -0.00003 -0.00001 -0.12290 0.04275 17 2S 0.00000 -0.00013 -0.00005 0.23931 -0.08599 18 2PX -0.00003 -0.00002 0.00000 -0.01657 -0.16662 19 2PY -0.00001 -0.00004 -0.00001 -0.09668 0.13365 20 2PZ -0.00003 -0.00004 -0.00002 0.00150 -0.06314 21 3S 0.00019 0.00108 0.00031 0.07032 -0.02646 22 3PX -0.00022 -0.00054 -0.00024 0.00994 0.02106 23 3PY -0.00015 0.00028 0.00001 0.03926 -0.02346 24 3PZ -0.00008 0.00010 0.00005 0.00053 0.00566 25 4XX 0.00005 0.00001 0.00001 0.00322 0.02065 26 4YY 0.00001 -0.00001 -0.00001 -0.00254 -0.01596 27 4ZZ 0.00001 -0.00006 -0.00002 -0.01746 0.00865 28 4XY 0.00000 0.00000 0.00000 -0.01230 0.01701 29 4XZ 0.00004 0.00000 0.00000 0.00999 0.00336 30 4YZ 0.00000 -0.00001 -0.00000 -0.00558 0.00784 31 3 O 1S -0.00004 0.00004 0.00001 -0.14151 -0.14227 32 2S -0.00015 0.00014 0.00003 0.30813 0.31094 33 2PX 0.00007 0.00006 0.00001 0.04249 -0.00668 34 2PY -0.00001 0.00000 0.00000 0.00979 0.02630 35 2PZ 0.00000 0.00002 0.00001 0.06847 0.06349 36 3S 0.00068 -0.00128 -0.00024 0.30958 0.33355 37 3PX -0.00064 -0.00020 -0.00007 0.02112 -0.00573 38 3PY 0.00006 -0.00008 -0.00000 0.00147 0.01975 39 3PZ 0.00004 -0.00026 -0.00004 0.04077 0.03494 40 4XX -0.00009 0.00017 0.00000 0.01124 0.00149 41 4YY -0.00012 0.00005 0.00001 -0.00897 -0.00748 42 4ZZ -0.00012 0.00011 0.00003 0.00184 0.00055 43 4XY -0.00001 -0.00001 -0.00000 -0.00165 0.00069 44 4XZ -0.00005 0.00002 -0.00001 0.00211 -0.00468 45 4YZ 0.00001 0.00002 0.00001 0.00209 0.00371 46 4 C 1S -0.00007 -0.00206 -0.00002 -0.04110 -0.05421 47 2S -0.00009 -0.00040 -0.00021 0.07908 0.10379 48 2PX 0.00006 0.00013 0.00004 0.04660 0.05283 49 2PY -0.00000 0.00002 -0.00000 -0.00951 -0.01108 50 2PZ 0.00001 0.00011 -0.00001 -0.03453 -0.04504 51 3S -0.00019 0.00561 0.00152 0.01103 0.03170 52 3PX -0.00010 -0.00247 -0.00087 0.00192 0.00739 53 3PY 0.00015 -0.00021 -0.00001 0.00171 0.00313 54 3PZ 0.00060 -0.00144 -0.00021 0.00921 0.01270 55 4XX -0.00009 -0.00028 0.00001 0.00477 0.00526 56 4YY -0.00006 -0.00008 -0.00007 -0.00376 -0.00438 57 4ZZ -0.00009 -0.00021 -0.00007 0.00113 0.00157 58 4XY 0.00000 -0.00002 0.00001 -0.00246 -0.00240 59 4XZ 0.00001 -0.00014 0.00004 -0.00866 -0.01010 60 4YZ -0.00001 -0.00003 0.00000 0.00150 0.00216 61 5 C 1S 0.00916 -0.00081 0.99289 -0.00016 -0.00046 62 2S 0.00018 -0.00015 0.04998 0.00015 0.00056 63 2PX -0.00005 -0.00011 0.00005 -0.00014 0.00031 64 2PY -0.00002 0.00001 -0.00001 0.00004 0.00006 65 2PZ -0.00008 0.00002 -0.00003 0.00018 0.00029 66 3S 0.00478 -0.00010 -0.01731 -0.00194 -0.00038 67 3PX 0.00195 -0.00012 -0.00110 0.00056 0.00091 68 3PY 0.00015 -0.00005 -0.00002 -0.00017 -0.00088 69 3PZ 0.00103 -0.00026 -0.00026 -0.00236 -0.00220 70 4XX -0.00041 -0.00003 -0.00918 -0.00003 0.00006 71 4YY -0.00018 -0.00007 -0.00908 -0.00003 -0.00004 72 4ZZ -0.00031 0.00001 -0.00910 -0.00013 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3 2PX 1.04650 4 2PY 0.99762 5 2PZ 0.82718 6 3S 1.01551 7 3PX 0.59398 8 3PY 0.48489 9 3PZ 0.53467 10 4XX -0.01001 11 4YY -0.00452 12 4ZZ -0.00738 13 4XY 0.00820 14 4XZ 0.00279 15 4YZ 0.00810 16 2 C 1S 1.99218 17 2S 0.73274 18 2PX 0.64463 19 2PY 0.76444 20 2PZ 0.50232 21 3S 0.31809 22 3PX 0.07389 23 3PY 0.08801 24 3PZ 0.24095 25 4XX 0.01183 26 4YY 0.01699 27 4ZZ -0.02432 28 4XY 0.03448 29 4XZ 0.01724 30 4YZ 0.01613 31 3 O 1S 1.99227 32 2S 0.89134 33 2PX 0.82131 34 2PY 1.15535 35 2PZ 0.95637 36 3S 0.99337 37 3PX 0.38222 38 3PY 0.68925 39 3PZ 0.58148 40 4XX 0.01583 41 4YY -0.01540 42 4ZZ -0.00532 43 4XY 0.00373 44 4XZ 0.00951 45 4YZ 0.00328 46 4 C 1S 1.99203 47 2S 0.69557 48 2PX 0.62757 49 2PY 0.74439 50 2PZ 0.66340 51 3S 0.52536 52 3PX 0.18891 53 3PY 0.30382 54 3PZ 0.24029 55 4XX -0.00016 56 4YY 0.00650 57 4ZZ 0.00086 58 4XY 0.00772 59 4XZ 0.01686 60 4YZ 0.01723 61 5 C 1S 1.99188 62 2S 0.67715 63 2PX 0.69704 64 2PY 0.71579 65 2PZ 0.70812 66 3S 0.63601 67 3PX 0.29869 68 3PY 0.35549 69 3PZ 0.33316 70 4XX 0.00009 71 4YY 0.00543 72 4ZZ 0.00007 73 4XY 0.00251 74 4XZ 0.00929 75 4YZ 0.01018 76 6 C 1S 1.99208 77 2S 0.67886 78 2PX 0.68585 79 2PY 0.71626 80 2PZ 0.69891 81 3S 0.59714 82 3PX 0.24703 83 3PY 0.32642 84 3PZ 0.29180 85 4XX -0.00334 86 4YY 0.00555 87 4ZZ -0.00148 88 4XY 0.00364 89 4XZ 0.00867 90 4YZ 0.01241 91 7 C 1S 1.99211 92 2S 0.68177 93 2PX 0.68908 94 2PY 0.72489 95 2PZ 0.69986 96 3S 0.59873 97 3PX 0.22016 98 3PY 0.34991 99 3PZ 0.28504 100 4XX -0.00407 101 4YY 0.00631 102 4ZZ -0.00172 103 4XY 0.00352 104 4XZ 0.00850 105 4YZ 0.01225 106 8 C 1S 1.99185 107 2S 0.67901 108 2PX 0.72744 109 2PY 0.69975 110 2PZ 0.72472 111 3S 0.64684 112 3PX 0.34911 113 3PY 0.30411 114 3PZ 0.37407 115 4XX 0.00471 116 4YY -0.00166 117 4ZZ 0.00621 118 4XY 0.00683 119 4XZ 0.00567 120 4YZ 0.00528 121 9 H 1S 0.52243 122 2S 0.29516 123 10 H 1S 0.51773 124 2S 0.29405 125 11 H 1S 0.52190 126 2S 0.30832 127 12 H 1S 0.53751 128 2S 0.33594 129 13 H 1S 0.53517 130 2S 0.31633 131 14 H 1S 0.52812 132 2S 0.31688 133 15 H 1S 0.52904 134 2S 0.32522 135 16 H 1S 0.53113 136 2S 0.33536 137 17 H 1S 0.53070 138 2S 0.33151 139 18 H 1S 0.52676 140 2S 0.32708 141 19 H 1S 0.52667 142 2S 0.32806 143 20 H 1S 0.52643 144 2S 0.32597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.953605 0.609331 -0.080912 -0.001462 -0.000000 0.000002 2 C 0.609331 4.333427 0.235126 -0.010724 0.000000 -0.000034 3 O -0.080912 0.235126 8.317690 0.216866 -0.000038 0.002319 4 C -0.001462 -0.010724 0.216866 4.839142 0.003304 -0.035293 5 C -0.000000 0.000000 -0.000038 0.003304 5.052245 0.375535 6 C 0.000002 -0.000034 0.002319 -0.035293 0.375535 4.972499 7 C -0.000078 0.001598 -0.040160 0.387336 -0.040050 0.359792 8 C -0.089886 0.328987 -0.105136 -0.003804 -0.000000 0.000017 9 H 0.004672 -0.020850 0.003730 0.000009 0.000000 -0.000000 10 H 0.000374 -0.021694 0.002225 0.000002 -0.000000 -0.000000 11 H 0.001866 -0.019557 0.001020 0.000702 0.000000 -0.000002 12 H -0.000525 -0.004226 -0.042339 0.351578 -0.000075 -0.000230 13 H 0.004078 -0.001855 -0.041586 0.364662 -0.000081 -0.000336 14 H -0.000012 0.000092 0.002968 -0.037192 -0.003121 -0.034589 15 H 0.000003 -0.000031 0.002825 -0.036947 -0.003235 -0.035378 16 H -0.000000 0.000003 -0.000013 -0.004043 -0.037616 0.376112 17 H -0.000000 -0.000001 -0.000012 -0.003750 -0.037326 0.377309 18 H 0.000000 -0.000000 0.000000 -0.000125 0.373597 -0.028083 19 H -0.000000 0.000000 -0.000000 0.000036 0.378610 -0.034968 20 H 0.000000 0.000000 -0.000000 0.000039 0.379153 -0.034860 7 8 9 10 11 12 1 O -0.000078 -0.089886 0.004672 0.000374 0.001866 -0.000525 2 C 0.001598 0.328987 -0.020850 -0.021694 -0.019557 -0.004226 3 O -0.040160 -0.105136 0.003730 0.002225 0.001020 -0.042339 4 C 0.387336 -0.003804 0.000009 0.000002 0.000702 0.351578 5 C -0.040050 -0.000000 0.000000 -0.000000 0.000000 -0.000075 6 C 0.359792 0.000017 -0.000000 -0.000000 -0.000002 -0.000230 7 C 5.018334 -0.000207 0.000002 -0.000024 -0.000024 -0.038586 8 C -0.000207 5.329156 0.350271 0.359070 0.350482 0.004913 9 H 0.000002 0.350271 0.526112 -0.021776 -0.024260 -0.000372 10 H -0.000024 0.359070 -0.021776 0.518525 -0.025048 0.000103 11 H -0.000024 0.350482 -0.024260 -0.025048 0.541609 0.003593 12 H -0.038586 0.004913 -0.000372 0.000103 0.003593 0.652994 13 H -0.039229 0.000054 0.000057 0.000010 -0.000172 -0.056507 14 H 0.372680 0.000013 -0.000000 0.000002 0.000001 0.006392 15 H 0.369810 0.000007 0.000001 0.000004 0.000015 -0.007771 16 H -0.040109 -0.000002 0.000000 0.000000 -0.000003 0.005132 17 H -0.039929 -0.000000 0.000000 -0.000000 0.000000 -0.000633 18 H 0.003915 0.000000 -0.000000 0.000000 0.000000 0.000005 19 H -0.004428 -0.000000 -0.000000 0.000000 0.000000 0.000005 20 H -0.004315 -0.000000 0.000000 0.000000 -0.000000 0.000004 13 14 15 16 17 18 1 O 0.004078 -0.000012 0.000003 -0.000000 -0.000000 0.000000 2 C -0.001855 0.000092 -0.000031 0.000003 -0.000001 -0.000000 3 O -0.041586 0.002968 0.002825 -0.000013 -0.000012 0.000000 4 C 0.364662 -0.037192 -0.036947 -0.004043 -0.003750 -0.000125 5 C -0.000081 -0.003121 -0.003235 -0.037616 -0.037326 0.373597 6 C -0.000336 -0.034589 -0.035378 0.376112 0.377309 -0.028083 7 C -0.039229 0.372680 0.369810 -0.040109 -0.039929 0.003915 8 C 0.000054 0.000013 0.000007 -0.000002 -0.000000 0.000000 9 H 0.000057 -0.000000 0.000001 0.000000 0.000000 -0.000000 10 H 0.000010 0.000002 0.000004 0.000000 -0.000000 0.000000 11 H -0.000172 0.000001 0.000015 -0.000003 0.000000 0.000000 12 H -0.056507 0.006392 -0.007771 0.005132 -0.000633 0.000005 13 H 0.619226 -0.007377 0.006177 -0.000561 0.004924 0.000004 14 H -0.007377 0.578659 -0.037817 0.005563 -0.005283 -0.000012 15 H 0.006177 -0.037817 0.592147 -0.005305 0.005655 -0.000013 16 H -0.000561 0.005563 -0.005305 0.609685 -0.040287 -0.002756 17 H 0.004924 -0.005283 0.005655 -0.040287 0.603595 -0.002726 18 H 0.000004 -0.000012 -0.000013 -0.002756 -0.002726 0.571346 19 H 0.000004 -0.000362 0.004479 -0.004481 0.005145 -0.030760 20 H 0.000005 0.004402 -0.000368 0.005171 -0.004470 -0.030557 19 20 1 O -0.000000 0.000000 2 C 0.000000 0.000000 3 O -0.000000 -0.000000 4 C 0.000036 0.000039 5 C 0.378610 0.379153 6 C -0.034968 -0.034860 7 C -0.004428 -0.004315 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 0.000005 0.000004 13 H 0.000004 0.000005 14 H -0.000362 0.004402 15 H 0.004479 -0.000368 16 H -0.004481 0.005171 17 H 0.005145 -0.004470 18 H -0.030760 -0.030557 19 H 0.573607 -0.032163 20 H -0.032163 0.570358 Mulliken charges: 1 1 O -0.401056 2 C 0.570409 3 O -0.474572 4 C -0.030334 5 C -0.440902 6 C -0.259813 7 C -0.266328 8 C -0.523937 9 H 0.182404 10 H 0.188227 11 H 0.169778 12 H 0.126544 13 H 0.148503 14 H 0.154993 15 H 0.145742 16 H 0.133509 17 H 0.137791 18 H 0.146166 19 H 0.145276 20 H 0.147600 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.401056 2 C 0.570409 3 O -0.474572 4 C 0.244713 5 C -0.001860 6 C 0.011486 7 C 0.034407 8 C 0.016472 Electronic spatial extent (au): = 1729.5931 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8198 Y= 2.6832 Z= 0.5900 Tot= 3.2954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.1159 YY= -51.1521 ZZ= -49.5031 XY= 7.6573 XZ= -1.0097 YZ= 0.0105 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1922 YY= -0.2284 ZZ= 1.4206 XY= 7.6573 XZ= -1.0097 YZ= 0.0105 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2466 YYY= -0.6603 ZZZ= -1.6061 XYY= -1.6019 XXY= 19.6812 XXZ= -4.2695 XZZ= 6.2961 YZZ= -0.9677 YYZ= -1.2367 XYZ= 1.0412 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1980.0543 YYYY= -206.2056 ZZZZ= -124.2779 XXXY= 51.8378 XXXZ= -21.5340 YYYX= 0.2107 YYYZ= 0.7685 ZZZX= -2.0575 ZZZY= -3.5910 XXYY= -373.7014 XXZZ= -339.0478 YYZZ= -51.5522 XXYZ= 3.8947 YYXZ= -1.2882 ZZXY= -2.5886 N-N= 3.743038742527D+02 E-N=-1.648272682622D+03 KE= 3.827079223033D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.164989 29.024676 2 O -19.142237 29.027075 3 O -10.318144 15.888279 4 O -10.248101 15.887374 5 O -10.198801 15.880647 6 O -10.191420 15.885139 7 O -10.188917 15.884535 8 O -10.180101 15.882677 9 O -1.085144 2.493264 10 O -1.013007 2.744315 11 O -0.804653 1.394017 12 O -0.754298 1.494478 13 O -0.727969 1.473313 14 O -0.645857 1.561310 15 O -0.590769 1.223854 16 O -0.561772 1.847339 17 O -0.497776 1.170508 18 O -0.489604 1.523401 19 O -0.470819 1.310673 20 O -0.456834 1.506998 21 O -0.432567 1.229911 22 O -0.427892 1.274615 23 O -0.416455 1.336349 24 O -0.402794 1.249077 25 O -0.383461 1.407802 26 O -0.370325 1.191853 27 O -0.347195 1.485587 28 O -0.343984 1.364753 29 O -0.335320 1.069542 30 O -0.334121 2.022151 31 O -0.283039 2.172296 32 O -0.266206 2.446155 33 V -0.006287 2.057470 34 V 0.080705 0.914769 35 V 0.087988 1.127328 36 V 0.118269 1.376866 37 V 0.120226 0.938991 38 V 0.138998 0.966131 39 V 0.144463 1.338510 40 V 0.151671 1.040060 41 V 0.159063 1.032966 42 V 0.172597 1.071051 43 V 0.181462 1.066603 44 V 0.187711 0.990744 45 V 0.195010 1.190029 46 V 0.207056 1.481637 47 V 0.216192 1.534026 48 V 0.239815 1.652316 49 V 0.253942 1.598249 50 V 0.273637 1.913481 51 V 0.320189 2.355976 52 V 0.349709 1.932302 53 V 0.482158 1.792020 54 V 0.505306 2.284209 55 V 0.520557 1.832995 56 V 0.542680 1.611102 57 V 0.545408 1.892318 58 V 0.558616 1.797237 59 V 0.569990 2.032284 60 V 0.581596 2.292895 61 V 0.600348 2.176255 62 V 0.621673 1.996642 63 V 0.626094 2.293942 64 V 0.667265 2.689205 65 V 0.684587 2.873274 66 V 0.688371 2.644730 67 V 0.702269 2.387868 68 V 0.743739 2.375273 69 V 0.798422 2.402769 70 V 0.814385 2.574051 71 V 0.829676 2.583811 72 V 0.838813 2.641791 73 V 0.853845 2.539571 74 V 0.858190 2.593593 75 V 0.895303 2.598653 76 V 0.898531 2.520995 77 V 0.904491 2.531660 78 V 0.913230 2.462267 79 V 0.918231 2.606251 80 V 0.934457 2.697985 81 V 0.943528 2.713860 82 V 0.967693 2.665736 83 V 0.981712 2.640330 84 V 0.992281 2.634136 85 V 1.034163 2.444251 86 V 1.056290 2.867202 87 V 1.087961 2.746947 88 V 1.130325 2.895755 89 V 1.176214 2.366518 90 V 1.199275 2.893207 91 V 1.313726 2.728995 92 V 1.368266 2.518845 93 V 1.383922 2.712297 94 V 1.399688 2.555315 95 V 1.435730 2.485778 96 V 1.445327 2.660225 97 V 1.514379 2.766470 98 V 1.571433 2.770662 99 V 1.617179 2.824690 100 V 1.687679 3.029814 101 V 1.750585 3.238105 102 V 1.770245 2.909529 103 V 1.775681 2.918008 104 V 1.802198 3.105308 105 V 1.828108 3.032743 106 V 1.867914 3.114151 107 V 1.872787 3.140540 108 V 1.908564 3.245470 109 V 1.912762 3.272049 110 V 1.936471 3.400589 111 V 1.941934 3.351910 112 V 1.994937 3.347373 113 V 2.004854 3.354955 114 V 2.017762 3.288455 115 V 2.063725 3.738409 116 V 2.081253 3.517169 117 V 2.131671 3.486120 118 V 2.181545 3.511637 119 V 2.204227 3.677644 120 V 2.255820 3.644989 121 V 2.263544 3.621795 122 V 2.297219 3.642285 123 V 2.345673 3.706865 124 V 2.389718 3.931160 125 V 2.394006 3.842335 126 V 2.411954 3.777048 127 V 2.494742 3.965782 128 V 2.555692 4.133663 129 V 2.627520 4.216595 130 V 2.636978 4.287373 131 V 2.700563 4.351179 132 V 2.774790 4.554573 133 V 2.891351 4.463336 134 V 2.945238 4.805611 135 V 2.969815 5.033124 136 V 3.077294 4.724382 137 V 3.929552 10.609402 138 V 4.095543 10.363697 139 V 4.132116 10.215451 140 V 4.193636 10.856650 141 V 4.259972 10.352660 142 V 4.368548 10.351218 143 V 4.465138 10.419164 144 V 4.530266 10.459448 Total kinetic energy from orbitals= 3.827079223033D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/514263/Gau-11500.EIn" output file "/scratch/webmo-13362/514263/Gau-11500.EOu" message file "/scratch/webmo-13362/514263/Gau-11500.EMs" fchk file "/scratch/webmo-13362/514263/Gau-11500.EFC" mat. el file "/scratch/webmo-13362/514263/Gau-11500.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/514263/Gau-11500.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 (100°) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 O 1 s Cor( 1s) 2.00000 -19.14214 2 O 1 s Val( 2s) 1.70350 -0.66730 3 O 1 s Ryd( 3s) 0.00068 1.89345 4 O 1 s Ryd( 4s) 0.00005 3.56894 5 O 1 px Val( 2p) 1.73789 -0.26032 6 O 1 px Ryd( 3p) 0.00162 1.19735 7 O 1 py Val( 2p) 1.68149 -0.27634 8 O 1 py Ryd( 3p) 0.00063 1.24054 9 O 1 pz Val( 2p) 1.39992 -0.24409 10 O 1 pz Ryd( 3p) 0.00036 1.05152 11 O 1 dxy Ryd( 3d) 0.00443 2.31605 12 O 1 dxz Ryd( 3d) 0.00120 1.91127 13 O 1 dyz Ryd( 3d) 0.00324 2.01946 14 O 1 dx2y2 Ryd( 3d) 0.00390 2.17564 15 O 1 dz2 Ryd( 3d) 0.00159 2.00007 16 C 2 s Cor( 1s) 2.00000 -10.31811 17 C 2 s Val( 2s) 0.80081 -0.11423 18 C 2 s Ryd( 3s) 0.00512 1.35531 19 C 2 s Ryd( 4s) 0.00032 3.56964 20 C 2 px Val( 2p) 0.72068 0.01551 21 C 2 px Ryd( 3p) 0.00790 0.75950 22 C 2 py Val( 2p) 0.85784 0.03031 23 C 2 py Ryd( 3p) 0.01511 0.73126 24 C 2 pz Val( 2p) 0.73411 -0.10232 25 C 2 pz Ryd( 3p) 0.00534 0.59891 26 C 2 dxy Ryd( 3d) 0.00274 2.42710 27 C 2 dxz Ryd( 3d) 0.00161 2.19393 28 C 2 dyz Ryd( 3d) 0.00161 2.10626 29 C 2 dx2y2 Ryd( 3d) 0.00403 2.45446 30 C 2 dz2 Ryd( 3d) 0.00072 2.23209 31 O 3 s Cor( 1s) 2.00000 -19.16493 32 O 3 s Val( 2s) 1.62227 -0.70934 33 O 3 s Ryd( 3s) 0.00137 1.77330 34 O 3 s Ryd( 4s) 0.00008 3.81479 35 O 3 px Val( 2p) 1.39169 -0.27787 36 O 3 px Ryd( 3p) 0.00081 1.43838 37 O 3 py Val( 2p) 1.91445 -0.29925 38 O 3 py Ryd( 3p) 0.00278 1.20363 39 O 3 pz Val( 2p) 1.66630 -0.30655 40 O 3 pz Ryd( 3p) 0.00116 1.15572 41 O 3 dxy Ryd( 3d) 0.00041 2.08128 42 O 3 dxz Ryd( 3d) 0.00228 2.43080 43 O 3 dyz Ryd( 3d) 0.00184 1.93508 44 O 3 dx2y2 Ryd( 3d) 0.00132 2.30165 45 O 3 dz2 Ryd( 3d) 0.00211 1.99224 46 C 4 s Cor( 1s) 1.99999 -10.24806 47 C 4 s Val( 2s) 1.03340 -0.19223 48 C 4 s Ryd( 3s) 0.00224 1.28326 49 C 4 s Ryd( 4s) 0.00006 4.29483 50 C 4 px Val( 2p) 0.85010 -0.05579 51 C 4 px Ryd( 3p) 0.00101 0.73011 52 C 4 py Val( 2p) 1.20794 -0.09676 53 C 4 py Ryd( 3p) 0.00192 0.76073 54 C 4 pz Val( 2p) 0.99017 -0.06983 55 C 4 pz Ryd( 3p) 0.00248 0.62243 56 C 4 dxy Ryd( 3d) 0.00083 1.89186 57 C 4 dxz Ryd( 3d) 0.00152 2.28751 58 C 4 dyz Ryd( 3d) 0.00201 2.15319 59 C 4 dx2y2 Ryd( 3d) 0.00158 2.23596 60 C 4 dz2 Ryd( 3d) 0.00077 1.98092 61 C 5 s Cor( 1s) 1.99999 -10.18007 62 C 5 s Val( 2s) 1.10815 -0.18729 63 C 5 s Ryd( 3s) 0.00030 1.26587 64 C 5 s Ryd( 4s) 0.00003 4.24955 65 C 5 px Val( 2p) 1.11887 -0.06057 66 C 5 px Ryd( 3p) 0.00126 0.61406 67 C 5 py Val( 2p) 1.24001 -0.08131 68 C 5 py Ryd( 3p) 0.00115 0.64745 69 C 5 pz Val( 2p) 1.20209 -0.07432 70 C 5 pz Ryd( 3p) 0.00141 0.64175 71 C 5 dxy Ryd( 3d) 0.00018 1.83726 72 C 5 dxz Ryd( 3d) 0.00108 2.18110 73 C 5 dyz Ryd( 3d) 0.00136 2.12498 74 C 5 dx2y2 Ryd( 3d) 0.00124 2.19762 75 C 5 dz2 Ryd( 3d) 0.00029 1.85370 76 C 6 s Cor( 1s) 1.99999 -10.19137 77 C 6 s Val( 2s) 1.04258 -0.16891 78 C 6 s Ryd( 3s) 0.00074 1.37064 79 C 6 s Ryd( 4s) 0.00004 4.31839 80 C 6 px Val( 2p) 1.03026 -0.04808 81 C 6 px Ryd( 3p) 0.00147 0.67664 82 C 6 py Val( 2p) 1.23277 -0.08302 83 C 6 py Ryd( 3p) 0.00257 0.79498 84 C 6 pz Val( 2p) 1.14627 -0.06764 85 C 6 pz Ryd( 3p) 0.00113 0.63932 86 C 6 dxy Ryd( 3d) 0.00025 1.88359 87 C 6 dxz Ryd( 3d) 0.00074 2.24168 88 C 6 dyz Ryd( 3d) 0.00150 2.14527 89 C 6 dx2y2 Ryd( 3d) 0.00120 2.23182 90 C 6 dz2 Ryd( 3d) 0.00039 1.90552 91 C 7 s Cor( 1s) 1.99999 -10.18888 92 C 7 s Val( 2s) 1.04902 -0.17039 93 C 7 s Ryd( 3s) 0.00101 1.38121 94 C 7 s Ryd( 4s) 0.00005 4.31908 95 C 7 px Val( 2p) 1.02206 -0.05028 96 C 7 px Ryd( 3p) 0.00276 0.70679 97 C 7 py Val( 2p) 1.24658 -0.08635 98 C 7 py Ryd( 3p) 0.00329 0.82099 99 C 7 pz Val( 2p) 1.15017 -0.06958 100 C 7 pz Ryd( 3p) 0.00173 0.66161 101 C 7 dxy Ryd( 3d) 0.00022 1.88798 102 C 7 dxz Ryd( 3d) 0.00079 2.24713 103 C 7 dyz Ryd( 3d) 0.00149 2.14693 104 C 7 dx2y2 Ryd( 3d) 0.00117 2.24383 105 C 7 dz2 Ryd( 3d) 0.00037 1.90320 106 C 8 s Cor( 1s) 1.99999 -10.19877 107 C 8 s Val( 2s) 1.14596 -0.21974 108 C 8 s Ryd( 3s) 0.00027 1.41139 109 C 8 s Ryd( 4s) 0.00002 4.08985 110 C 8 px Val( 2p) 1.24059 -0.10246 111 C 8 px Ryd( 3p) 0.00161 0.64723 112 C 8 py Val( 2p) 1.14227 -0.09519 113 C 8 py Ryd( 3p) 0.00098 0.56049 114 C 8 pz Val( 2p) 1.25533 -0.10821 115 C 8 pz Ryd( 3p) 0.00023 0.62520 116 C 8 dxy Ryd( 3d) 0.00093 2.08257 117 C 8 dxz Ryd( 3d) 0.00089 1.98458 118 C 8 dyz Ryd( 3d) 0.00056 1.95695 119 C 8 dx2y2 Ryd( 3d) 0.00087 2.11269 120 C 8 dz2 Ryd( 3d) 0.00104 2.06100 121 H 9 s Val( 1s) 0.74109 0.10084 122 H 9 s Ryd( 2s) 0.00116 0.63889 123 H 10 s Val( 1s) 0.73584 0.08441 124 H 10 s Ryd( 2s) 0.00078 0.64126 125 H 11 s Val( 1s) 0.75187 0.07726 126 H 11 s Ryd( 2s) 0.00064 0.68184 127 H 12 s Val( 1s) 0.79959 0.06643 128 H 12 s Ryd( 2s) 0.00214 0.69037 129 H 13 s Val( 1s) 0.78307 0.08235 130 H 13 s Ryd( 2s) 0.00232 0.65515 131 H 14 s Val( 1s) 0.75486 0.10409 132 H 14 s Ryd( 2s) 0.00198 0.67165 133 H 15 s Val( 1s) 0.76037 0.09859 134 H 15 s Ryd( 2s) 0.00201 0.66966 135 H 16 s Val( 1s) 0.76974 0.09386 136 H 16 s Ryd( 2s) 0.00165 0.66710 137 H 17 s Val( 1s) 0.76714 0.09642 138 H 17 s Ryd( 2s) 0.00164 0.66671 139 H 18 s Val( 1s) 0.76364 0.10188 140 H 18 s Ryd( 2s) 0.00076 0.65203 141 H 19 s Val( 1s) 0.77105 0.09672 142 H 19 s Ryd( 2s) 0.00102 0.66526 143 H 20 s Val( 1s) 0.76973 0.09805 144 H 20 s Ryd( 2s) 0.00101 0.66573 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- O 1 -0.54051 2.00000 6.52280 0.01771 8.54051 C 2 0.84206 2.00000 3.11345 0.04450 5.15794 O 3 -0.60887 2.00000 6.59470 0.01417 8.60887 C 4 -0.09602 1.99999 4.08161 0.01441 6.09602 C 5 -0.67741 1.99999 4.66913 0.00829 6.67741 C 6 -0.46192 1.99999 4.45189 0.01003 6.46192 C 7 -0.48069 1.99999 4.46783 0.01287 6.48069 C 8 -0.79154 1.99999 4.78414 0.00741 6.79154 H 9 0.25775 0.00000 0.74109 0.00116 0.74225 H 10 0.26338 0.00000 0.73584 0.00078 0.73662 H 11 0.24749 0.00000 0.75187 0.00064 0.75251 H 12 0.19827 0.00000 0.79959 0.00214 0.80173 H 13 0.21461 0.00000 0.78307 0.00232 0.78539 H 14 0.24316 0.00000 0.75486 0.00198 0.75684 H 15 0.23762 0.00000 0.76037 0.00201 0.76238 H 16 0.22861 0.00000 0.76974 0.00165 0.77139 H 17 0.23122 0.00000 0.76714 0.00164 0.76878 H 18 0.23560 0.00000 0.76364 0.00076 0.76440 H 19 0.22793 0.00000 0.77105 0.00102 0.77207 H 20 0.22926 0.00000 0.76973 0.00101 0.77074 ==================================================================== * Total * 0.00000 15.99996 47.85356 0.14647 64.00000 Natural Population --------------------------------------------------------- Core 15.99996 ( 99.9998% of 16) Valence 47.85356 ( 99.6949% of 48) Natural Minimal Basis 63.85353 ( 99.7711% of 64) Natural Rydberg Basis 0.14647 ( 0.2289% of 64) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2s( 1.70)2p( 4.82)3d( 0.01) C 2 [core]2s( 0.80)2p( 2.31)3s( 0.01)3p( 0.03)3d( 0.01) O 3 [core]2s( 1.62)2p( 4.97)3d( 0.01) C 4 [core]2s( 1.03)2p( 3.05)3p( 0.01)3d( 0.01) C 5 [core]2s( 1.11)2p( 3.56) C 6 [core]2s( 1.04)2p( 3.41)3p( 0.01) C 7 [core]2s( 1.05)2p( 3.42)3p( 0.01) C 8 [core]2s( 1.15)2p( 3.64) H 9 1s( 0.74) H 10 1s( 0.74) H 11 1s( 0.75) H 12 1s( 0.80) H 13 1s( 0.78) H 14 1s( 0.75) 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 62.86009 1.13991 8 20 0 4 1 2 2 2 1.85 63.37813 0.62187 8 20 0 4 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 15.99996 (100.000% of 16) Valence Lewis 47.37817 ( 98.705% of 48) ================== ============================= Total Lewis 63.37813 ( 99.028% of 64) ----------------------------------------------------- Valence non-Lewis 0.52868 ( 0.826% of 64) Rydberg non-Lewis 0.09318 ( 0.146% of 64) ================== ============================= Total non-Lewis 0.62187 ( 0.972% 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. (1.97722) LP ( 1) O 1 s( 57.15%)p 0.75( 42.79%)d 0.00( 0.06%) 0.0000 0.7560 0.0085 0.0000 0.3131 0.0020 -0.5558 -0.0012 0.1448 0.0008 0.0162 -0.0054 0.0074 0.0094 0.0114 10. (1.85096) LP ( 2) O 1 s( 0.04%)p99.99( 99.75%)d 6.06( 0.22%) 0.0000 0.0189 -0.0012 -0.0002 0.8103 0.0083 0.5399 0.0048 0.2220 0.0010 0.0192 -0.0128 0.0030 -0.0400 -0.0048 11. (1.93400) LP ( 1) O 3 s( 13.36%)p 6.48( 86.55%)d 0.01( 0.09%) 0.0000 0.3655 0.0017 0.0008 -0.1215 0.0011 -0.8962 0.0026 -0.2179 0.0004 -0.0090 -0.0061 -0.0268 0.0092 -0.0027 12. (1.90903) LP ( 2) O 3 s( 31.23%)p 2.20( 68.69%)d 0.00( 0.09%) 0.0000 0.5588 0.0044 0.0009 -0.1131 0.0000 0.4153 -0.0035 -0.7082 -0.0001 0.0029 -0.0115 0.0072 0.0015 -0.0260 13. (1.99807) BD ( 1) O 1- C 2 ( 66.62%) 0.8162* O 1 s( 41.88%)p 1.38( 57.76%)d 0.01( 0.36%) 0.0000 0.6470 -0.0150 -0.0004 -0.4249 0.0059 0.6291 -0.0081 -0.0337 0.0015 -0.0477 0.0074 -0.0136 -0.0216 -0.0257 ( 33.38%) 0.5777* C 2 s( 32.88%)p 2.04( 66.96%)d 0.01( 0.17%) 0.0000 0.5719 -0.0410 0.0052 0.3408 0.0285 -0.6713 -0.0586 0.3137 0.0083 -0.0290 0.0057 -0.0188 -0.0192 -0.0083 14. (1.98844) BD ( 2) O 1- C 2 ( 66.73%) 0.8169* O 1 s( 0.90%)p99.99( 98.79%)d 0.34( 0.31%) 0.0000 0.0951 -0.0023 0.0008 0.2490 -0.0037 0.0186 -0.0011 -0.9620 0.0093 0.0091 0.0238 -0.0459 -0.0079 0.0167 ( 33.27%) 0.5768* C 2 s( 0.65%)p99.99( 99.11%)d 0.37( 0.24%) 0.0000 0.0781 -0.0195 0.0031 0.3635 -0.0242 -0.1724 -0.0106 -0.9094 0.0403 -0.0188 -0.0189 0.0358 0.0019 -0.0201 15. (1.99071) BD ( 1) C 2- O 3 ( 31.25%) 0.5591* C 2 s( 26.96%)p 2.70( 72.81%)d 0.01( 0.23%) 0.0000 0.5192 -0.0003 0.0044 -0.8062 -0.0193 -0.0894 -0.0198 -0.2614 -0.0321 0.0012 0.0220 0.0026 0.0406 -0.0124 ( 68.75%) 0.8291* O 3 s( 29.09%)p 2.43( 70.76%)d 0.01( 0.15%) 0.0000 0.5393 -0.0058 -0.0010 0.7761 0.0066 0.0362 -0.0040 0.3223 -0.0099 0.0052 0.0288 0.0051 0.0247 0.0021 16. (1.99298) BD ( 1) C 2- C 8 ( 48.11%) 0.6936* C 2 s( 39.49%)p 1.53( 60.44%)d 0.00( 0.07%) 0.0000 0.6278 0.0284 -0.0043 0.3105 0.0098 0.7114 -0.0065 0.0424 0.0014 0.0147 -0.0048 0.0025 -0.0193 -0.0067 ( 51.89%) 0.7203* C 8 s( 26.40%)p 2.79( 73.53%)d 0.00( 0.07%) 0.0000 0.5138 -0.0028 -0.0024 -0.3303 -0.0026 -0.7911 -0.0040 -0.0163 -0.0014 0.0183 -0.0006 0.0021 -0.0157 -0.0119 17. (1.97024) BD ( 1) O 3- C 4 ( 68.49%) 0.8276* O 3 s( 26.28%)p 2.80( 73.59%)d 0.00( 0.13%) 0.0000 0.5126 -0.0078 -0.0016 -0.6068 -0.0094 0.1482 0.0001 0.5879 -0.0023 -0.0070 -0.0222 0.0132 0.0094 0.0219 ( 31.51%) 0.5613* C 4 s( 19.26%)p 4.18( 80.53%)d 0.01( 0.21%) 0.0000 0.4373 -0.0368 0.0028 0.6795 0.0097 -0.1490 -0.0101 -0.5658 -0.0321 -0.0097 -0.0375 0.0079 0.0231 0.0029 18. (1.98521) BD ( 1) C 4- C 7 ( 50.26%) 0.7090* C 4 s( 30.05%)p 2.33( 69.90%)d 0.00( 0.05%) 0.0000 0.5480 -0.0140 -0.0027 -0.7188 0.0131 -0.0643 -0.0026 -0.4219 -0.0092 0.0029 0.0194 0.0012 0.0123 -0.0020 ( 49.74%) 0.7052* C 7 s( 26.70%)p 2.74( 73.24%)d 0.00( 0.06%) 0.0000 0.5165 -0.0154 -0.0011 0.7393 0.0145 0.0674 -0.0016 0.4256 -0.0038 0.0030 0.0181 0.0017 0.0155 -0.0030 19. (1.98915) BD ( 1) C 4- H 12 ( 60.62%) 0.7786* C 4 s( 25.31%)p 2.95( 74.59%)d 0.00( 0.10%) 0.0000 0.5029 0.0140 0.0006 0.1216 -0.0023 0.7911 -0.0086 0.3244 0.0047 0.0051 0.0039 0.0195 -0.0226 -0.0091 ( 39.38%) 0.6276* H 12 s(100.00%) 1.0000 0.0056 20. (1.98910) BD ( 1) C 4- H 13 ( 61.40%) 0.7836* C 4 s( 25.53%)p 2.91( 74.37%)d 0.00( 0.10%) 0.0000 0.5050 0.0148 0.0005 0.0694 0.0010 -0.5884 0.0087 0.6266 -0.0015 -0.0009 0.0036 -0.0271 -0.0121 0.0098 ( 38.60%) 0.6213* H 13 s(100.00%) 1.0000 0.0060 21. (1.98964) BD ( 1) C 5- C 6 ( 49.38%) 0.7027* C 5 s( 28.60%)p 2.50( 71.35%)d 0.00( 0.05%) 0.0000 0.5346 -0.0113 -0.0026 0.7341 0.0016 0.0647 0.0028 0.4126 0.0132 0.0026 0.0165 0.0014 0.0148 -0.0035 ( 50.62%) 0.7114* C 6 s( 27.46%)p 2.64( 72.49%)d 0.00( 0.05%) 0.0000 0.5238 -0.0143 -0.0014 -0.7373 -0.0111 -0.0657 0.0019 -0.4204 0.0073 0.0026 0.0166 0.0017 0.0136 -0.0019 22. (1.99031) 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 -0.6708 -0.0028 0.1387 -0.0027 0.5386 -0.0126 -0.0062 -0.0241 0.0052 0.0141 0.0028 ( 38.22%) 0.6182* H 18 s(100.00%) 1.0000 0.0003 23. (1.99121) BD ( 1) C 5- H 19 ( 61.52%) 0.7843* C 5 s( 23.70%)p 3.22( 76.21%)d 0.00( 0.09%) 0.0000 0.4868 0.0042 0.0007 -0.0427 -0.0149 0.5854 -0.0046 -0.6461 -0.0009 -0.0010 0.0015 -0.0254 -0.0113 0.0092 ( 38.48%) 0.6204* H 19 s(100.00%) 1.0000 0.0012 24. (1.99115) BD ( 1) C 5- H 20 ( 61.58%) 0.7847* C 5 s( 23.73%)p 3.21( 76.18%)d 0.00( 0.09%) 0.0000 0.4871 0.0042 0.0007 -0.0887 -0.0146 -0.7954 0.0049 -0.3479 -0.0027 0.0039 0.0020 0.0185 -0.0209 -0.0079 ( 38.42%) 0.6198* H 20 s(100.00%) 1.0000 0.0012 25. (1.98110) BD ( 1) C 6- C 7 ( 49.66%) 0.7047* C 6 s( 27.25%)p 2.67( 72.70%)d 0.00( 0.05%) 0.0000 0.5219 -0.0074 -0.0016 0.6721 0.0010 -0.1317 -0.0011 -0.5079 -0.0044 -0.0047 -0.0183 0.0037 0.0119 0.0008 ( 50.34%) 0.7095* C 7 s( 27.66%)p 2.61( 72.29%)d 0.00( 0.05%) 0.0000 0.5259 -0.0095 -0.0019 -0.6705 -0.0052 0.1324 0.0002 0.5058 0.0005 -0.0047 -0.0180 0.0044 0.0100 0.0035 26. (1.98217) BD ( 1) C 6- H 16 ( 61.62%) 0.7850* C 6 s( 22.63%)p 3.41( 77.28%)d 0.00( 0.09%) 0.0000 0.4757 0.0094 0.0013 0.0605 -0.0061 0.7991 -0.0107 0.3610 0.0084 0.0038 0.0016 0.0192 -0.0210 -0.0078 ( 38.38%) 0.6195* H 16 s(100.00%) 1.0000 0.0027 27. (1.98198) BD ( 1) C 6- H 17 ( 61.74%) 0.7858* C 6 s( 22.69%)p 3.40( 77.23%)d 0.00( 0.09%) 0.0000 0.4762 0.0095 0.0013 0.0144 -0.0052 -0.5816 0.0135 0.6585 0.0029 -0.0010 0.0010 -0.0257 -0.0111 0.0098 ( 38.26%) 0.6185* H 17 s(100.00%) 1.0000 0.0027 28. (1.97988) BD ( 1) C 7- H 14 ( 62.34%) 0.7895* C 7 s( 22.89%)p 3.36( 77.02%)d 0.00( 0.08%) 0.0000 0.4784 0.0099 0.0014 -0.0540 0.0019 -0.7987 0.0141 -0.3593 -0.0098 0.0014 0.0007 0.0183 -0.0207 -0.0087 ( 37.66%) 0.6137* H 14 s(100.00%) 1.0000 0.0034 29. (1.98028) BD ( 1) C 7- H 15 ( 62.07%) 0.7879* C 7 s( 22.79%)p 3.39( 77.13%)d 0.00( 0.08%) 0.0000 0.4772 0.0099 0.0014 -0.0074 0.0003 0.5817 -0.0170 -0.6577 -0.0037 0.0007 -0.0008 -0.0257 -0.0109 0.0084 ( 37.93%) 0.6159* H 15 s(100.00%) 1.0000 0.0034 30. (1.98700) BD ( 1) C 8- H 9 ( 62.89%) 0.7930* C 8 s( 25.40%)p 2.93( 74.53%)d 0.00( 0.08%) 0.0000 0.5039 -0.0004 0.0005 0.7809 -0.0017 -0.0068 0.0089 0.3678 -0.0017 -0.0030 0.0191 -0.0018 0.0186 -0.0068 ( 37.11%) 0.6092* H 9 s(100.00%) 1.0000 0.0010 31. (1.97068) BD ( 1) C 8- H 10 ( 62.84%) 0.7927* C 8 s( 23.91%)p 3.18( 76.01%)d 0.00( 0.08%) 0.0000 0.4890 0.0005 0.0009 0.0706 0.0056 0.3045 0.0077 -0.8138 0.0041 0.0004 -0.0006 -0.0126 -0.0038 0.0253 ( 37.16%) 0.6096* H 10 s(100.00%) 1.0000 0.0006 32. (1.97767) BD ( 1) C 8- H 11 ( 62.20%) 0.7887* C 8 s( 24.28%)p 3.12( 75.64%)d 0.00( 0.08%) 0.0000 0.4927 0.0001 0.0008 -0.5244 0.0103 0.5293 0.0100 0.4484 0.0011 -0.0178 -0.0178 0.0130 0.0025 -0.0043 ( 37.80%) 0.6148* H 11 s(100.00%) 1.0000 0.0006 ---------------- non-Lewis ---------------------------------------------------- 33. (0.03106) BD*( 1) O 1- C 2 ( 33.38%) 0.5777* O 1 s( 41.88%)p 1.38( 57.76%)d 0.01( 0.36%) 0.0000 -0.6470 0.0150 0.0004 0.4249 -0.0059 -0.6291 0.0081 0.0337 -0.0015 0.0477 -0.0074 0.0136 0.0216 0.0257 ( 66.62%) -0.8162* C 2 s( 32.88%)p 2.04( 66.96%)d 0.01( 0.17%) 0.0000 -0.5719 0.0410 -0.0052 -0.3408 -0.0285 0.6713 0.0586 -0.3137 -0.0083 0.0290 -0.0057 0.0188 0.0192 0.0083 34. (0.12391) BD*( 2) O 1- C 2 ( 33.27%) 0.5768* O 1 s( 0.90%)p99.99( 98.79%)d 0.34( 0.31%) 0.0000 -0.0951 0.0023 -0.0008 -0.2490 0.0037 -0.0186 0.0011 0.9620 -0.0093 -0.0091 -0.0238 0.0459 0.0079 -0.0167 ( 66.73%) -0.8169* C 2 s( 0.65%)p99.99( 99.11%)d 0.37( 0.24%) 0.0000 -0.0781 0.0195 -0.0031 -0.3635 0.0242 0.1724 0.0106 0.9094 -0.0403 0.0188 0.0189 -0.0358 -0.0019 0.0201 35. (0.10972) BD*( 1) C 2- O 3 ( 68.75%) 0.8291* C 2 s( 26.96%)p 2.70( 72.81%)d 0.01( 0.23%) 0.0000 0.5192 -0.0003 0.0044 -0.8062 -0.0193 -0.0894 -0.0198 -0.2614 -0.0321 0.0012 0.0220 0.0026 0.0406 -0.0124 ( 31.25%) -0.5591* O 3 s( 29.09%)p 2.43( 70.76%)d 0.01( 0.15%) 0.0000 0.5393 -0.0058 -0.0010 0.7761 0.0066 0.0362 -0.0040 0.3223 -0.0099 0.0052 0.0288 0.0051 0.0247 0.0021 36. (0.06143) BD*( 1) C 2- C 8 ( 51.89%) 0.7203* C 2 s( 39.49%)p 1.53( 60.44%)d 0.00( 0.07%) 0.0000 0.6278 0.0284 -0.0043 0.3105 0.0098 0.7114 -0.0065 0.0424 0.0014 0.0147 -0.0048 0.0025 -0.0193 -0.0067 ( 48.11%) -0.6936* C 8 s( 26.40%)p 2.79( 73.53%)d 0.00( 0.07%) 0.0000 0.5138 -0.0028 -0.0024 -0.3303 -0.0026 -0.7911 -0.0040 -0.0163 -0.0014 0.0183 -0.0006 0.0021 -0.0157 -0.0119 37. (0.02276) BD*( 1) O 3- C 4 ( 31.51%) 0.5613* O 3 s( 26.28%)p 2.80( 73.59%)d 0.00( 0.13%) 0.0000 -0.5126 0.0078 0.0016 0.6068 0.0094 -0.1482 -0.0001 -0.5879 0.0023 0.0070 0.0222 -0.0132 -0.0094 -0.0219 ( 68.49%) -0.8276* C 4 s( 19.26%)p 4.18( 80.53%)d 0.01( 0.21%) 0.0000 -0.4373 0.0368 -0.0028 -0.6795 -0.0097 0.1490 0.0101 0.5658 0.0321 0.0097 0.0375 -0.0079 -0.0231 -0.0029 38. (0.01358) BD*( 1) C 4- C 7 ( 49.74%) 0.7052* C 4 s( 30.05%)p 2.33( 69.90%)d 0.00( 0.05%) 0.0000 0.5480 -0.0140 -0.0027 -0.7188 0.0131 -0.0643 -0.0026 -0.4219 -0.0092 0.0029 0.0194 0.0012 0.0123 -0.0020 ( 50.26%) -0.7090* C 7 s( 26.70%)p 2.74( 73.24%)d 0.00( 0.06%) 0.0000 0.5165 -0.0154 -0.0011 0.7393 0.0145 0.0674 -0.0016 0.4256 -0.0038 0.0030 0.0181 0.0017 0.0155 -0.0030 39. (0.02671) BD*( 1) C 4- H 12 ( 39.38%) 0.6276* C 4 s( 25.31%)p 2.95( 74.59%)d 0.00( 0.10%) 0.0000 -0.5029 -0.0140 -0.0006 -0.1216 0.0023 -0.7911 0.0086 -0.3244 -0.0047 -0.0051 -0.0039 -0.0195 0.0226 0.0091 ( 60.62%) -0.7786* H 12 s(100.00%) -1.0000 -0.0056 40. (0.02471) BD*( 1) C 4- H 13 ( 38.60%) 0.6213* C 4 s( 25.53%)p 2.91( 74.37%)d 0.00( 0.10%) 0.0000 -0.5050 -0.0148 -0.0005 -0.0694 -0.0010 0.5884 -0.0087 -0.6266 0.0015 0.0009 -0.0036 0.0271 0.0121 -0.0098 ( 61.40%) -0.7836* H 13 s(100.00%) -1.0000 -0.0060 41. (0.00565) BD*( 1) C 5- C 6 ( 50.62%) 0.7114* C 5 s( 28.60%)p 2.50( 71.35%)d 0.00( 0.05%) 0.0000 0.5346 -0.0113 -0.0026 0.7341 0.0016 0.0647 0.0028 0.4126 0.0132 0.0026 0.0165 0.0014 0.0148 -0.0035 ( 49.38%) -0.7027* C 6 s( 27.46%)p 2.64( 72.49%)d 0.00( 0.05%) 0.0000 0.5238 -0.0143 -0.0014 -0.7373 -0.0111 -0.0657 0.0019 -0.4204 0.0073 0.0026 0.0166 0.0017 0.0136 -0.0019 42. (0.00475) 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 0.6708 0.0028 -0.1387 0.0027 -0.5386 0.0126 0.0062 0.0241 -0.0052 -0.0141 -0.0028 ( 61.78%) -0.7860* H 18 s(100.00%) -1.0000 -0.0003 43. (0.00773) BD*( 1) C 5- H 19 ( 38.48%) 0.6204* C 5 s( 23.70%)p 3.22( 76.21%)d 0.00( 0.09%) 0.0000 -0.4868 -0.0042 -0.0007 0.0427 0.0149 -0.5854 0.0046 0.6461 0.0009 0.0010 -0.0015 0.0254 0.0113 -0.0092 ( 61.52%) -0.7843* H 19 s(100.00%) -1.0000 -0.0012 44. (0.00769) BD*( 1) C 5- H 20 ( 38.42%) 0.6198* C 5 s( 23.73%)p 3.21( 76.18%)d 0.00( 0.09%) 0.0000 -0.4871 -0.0042 -0.0007 0.0887 0.0146 0.7954 -0.0049 0.3479 0.0027 -0.0039 -0.0020 -0.0185 0.0209 0.0079 ( 61.58%) -0.7847* H 20 s(100.00%) -1.0000 -0.0012 45. (0.01234) BD*( 1) C 6- C 7 ( 50.34%) 0.7095* C 6 s( 27.25%)p 2.67( 72.70%)d 0.00( 0.05%) 0.0000 -0.5219 0.0074 0.0016 -0.6721 -0.0010 0.1317 0.0011 0.5079 0.0044 0.0047 0.0183 -0.0037 -0.0119 -0.0008 ( 49.66%) -0.7047* C 7 s( 27.66%)p 2.61( 72.29%)d 0.00( 0.05%) 0.0000 -0.5259 0.0095 0.0019 0.6705 0.0052 -0.1324 -0.0002 -0.5058 -0.0005 0.0047 0.0180 -0.0044 -0.0100 -0.0035 46. (0.01445) BD*( 1) C 6- H 16 ( 38.38%) 0.6195* C 6 s( 22.63%)p 3.41( 77.28%)d 0.00( 0.09%) 0.0000 -0.4757 -0.0094 -0.0013 -0.0605 0.0061 -0.7991 0.0107 -0.3610 -0.0084 -0.0038 -0.0016 -0.0192 0.0210 0.0078 ( 61.62%) -0.7850* H 16 s(100.00%) -1.0000 -0.0027 47. (0.01433) BD*( 1) C 6- H 17 ( 38.26%) 0.6185* C 6 s( 22.69%)p 3.40( 77.23%)d 0.00( 0.09%) 0.0000 -0.4762 -0.0095 -0.0013 -0.0144 0.0052 0.5816 -0.0135 -0.6585 -0.0029 0.0010 -0.0010 0.0257 0.0111 -0.0098 ( 61.74%) -0.7858* H 17 s(100.00%) -1.0000 -0.0027 48. (0.01471) BD*( 1) C 7- H 14 ( 37.66%) 0.6137* C 7 s( 22.89%)p 3.36( 77.02%)d 0.00( 0.08%) 0.0000 -0.4784 -0.0099 -0.0014 0.0540 -0.0019 0.7987 -0.0141 0.3593 0.0098 -0.0014 -0.0007 -0.0183 0.0207 0.0087 ( 62.34%) -0.7895* H 14 s(100.00%) -1.0000 -0.0034 49. (0.01495) BD*( 1) C 7- H 15 ( 37.93%) 0.6159* C 7 s( 22.79%)p 3.39( 77.13%)d 0.00( 0.08%) 0.0000 -0.4772 -0.0099 -0.0014 0.0074 -0.0003 -0.5817 0.0170 0.6577 0.0037 -0.0007 0.0008 0.0257 0.0109 -0.0084 ( 62.07%) -0.7879* H 15 s(100.00%) -1.0000 -0.0034 50. (0.00581) BD*( 1) C 8- H 9 ( 37.11%) 0.6092* C 8 s( 25.40%)p 2.93( 74.53%)d 0.00( 0.08%) 0.0000 -0.5039 0.0004 -0.0005 -0.7809 0.0017 0.0068 -0.0089 -0.3678 0.0017 0.0030 -0.0191 0.0018 -0.0186 0.0068 ( 62.89%) -0.7930* H 9 s(100.00%) -1.0000 -0.0010 51. (0.00556) BD*( 1) C 8- H 10 ( 37.16%) 0.6096* C 8 s( 23.91%)p 3.18( 76.01%)d 0.00( 0.08%) 0.0000 -0.4890 -0.0005 -0.0009 -0.0706 -0.0056 -0.3045 -0.0077 0.8138 -0.0041 -0.0004 0.0006 0.0126 0.0038 -0.0253 ( 62.84%) -0.7927* H 10 s(100.00%) -1.0000 -0.0006 52. (0.00683) BD*( 1) C 8- H 11 ( 37.80%) 0.6148* C 8 s( 24.28%)p 3.12( 75.64%)d 0.00( 0.08%) 0.0000 -0.4927 -0.0001 -0.0008 0.5244 -0.0103 -0.5293 -0.0100 -0.4484 -0.0011 0.0178 0.0178 -0.0130 -0.0025 0.0043 ( 62.20%) -0.7887* H 11 s(100.00%) -1.0000 -0.0006 53. (0.00187) RY ( 1) O 1 s( 0.49%)p99.99( 99.13%)d 0.79( 0.39%) 0.0000 -0.0030 -0.0337 0.0611 -0.0046 0.8712 -0.0079 0.4753 -0.0033 0.0793 -0.0480 -0.0023 -0.0389 -0.0045 -0.0024 54. (0.00038) RY ( 2) O 1 s( 47.69%)p 0.99( 47.28%)d 0.11( 5.03%) 0.0000 0.0086 0.6883 -0.0550 -0.0130 -0.0524 0.0169 0.2675 -0.0112 -0.6308 0.0900 -0.1524 0.0158 -0.0315 0.1333 55. (0.00025) RY ( 3) O 1 s( 28.62%)p 2.12( 60.58%)d 0.38( 10.80%) 0.0000 -0.0011 0.5078 0.1684 -0.0110 -0.2179 -0.0053 0.2833 0.0083 0.6912 -0.0792 0.0003 -0.0540 -0.3101 0.0519 56. (0.00008) RY ( 4) O 1 s( 25.33%)p 1.13( 28.74%)d 1.81( 45.94%) 57. (0.00003) RY ( 5) O 1 s( 58.06%)p 0.67( 38.96%)d 0.05( 2.98%) 58. (0.00002) RY ( 6) O 1 s( 3.07%)p 0.60( 1.83%)d30.98( 95.10%) 59. (0.00001) RY ( 7) O 1 s( 0.74%)p 1.50( 1.11%)d99.99( 98.15%) 60. (0.00000) RY ( 8) O 1 s( 0.54%)p 5.59( 3.03%)d99.99( 96.42%) 61. (0.00000) RY ( 9) O 1 s( 16.30%)p 0.23( 3.72%)d 4.91( 79.98%) 62. (0.00000) RY (10) O 1 s( 19.19%)p 0.86( 16.55%)d 3.35( 64.26%) 63. (0.01931) RY ( 1) C 2 s( 14.32%)p 5.93( 84.92%)d 0.05( 0.75%) 0.0000 0.0431 0.3740 0.0381 0.0345 -0.4295 -0.0560 0.7690 0.0114 -0.2627 0.0694 0.0022 0.0302 0.0334 -0.0263 64. (0.00953) RY ( 2) C 2 s( 3.11%)p18.85( 58.61%)d12.32( 38.29%) 0.0000 0.0184 0.1752 -0.0078 -0.0437 0.5976 -0.0286 0.3579 -0.0255 0.3122 0.2548 -0.1169 0.0099 -0.5478 0.0641 65. (0.00324) RY ( 3) C 2 s( 4.98%)p 6.79( 33.80%)d12.29( 61.22%) 0.0000 -0.0073 0.2215 0.0259 0.0393 0.4336 -0.0073 0.0111 -0.0501 -0.3818 0.0323 0.5570 -0.3825 0.2565 0.2981 66. (0.00260) RY ( 4) C 2 s( 4.27%)p12.75( 54.43%)d 9.67( 41.30%) 0.0000 0.0119 0.1078 0.1759 -0.0076 0.0783 0.0083 0.2282 0.0286 0.6965 -0.3624 0.2702 0.1267 0.4389 0.0000 67. (0.00190) RY ( 5) C 2 s( 0.63%)p 2.79( 1.76%)d99.99( 97.61%) 0.0000 -0.0056 -0.0113 0.0784 -0.0247 -0.1158 0.0246 0.0356 -0.0168 -0.0372 -0.7576 0.0071 -0.4069 -0.4795 0.0813 68. (0.00059) RY ( 6) C 2 s( 9.78%)p 2.22( 21.67%)d 7.01( 68.55%) 0.0000 -0.0040 0.2251 -0.2170 0.0029 0.4099 -0.0033 0.0615 -0.0014 -0.2118 -0.3103 -0.5477 -0.0821 0.3678 -0.3838 69. (0.00041) RY ( 7) C 2 s( 38.25%)p 0.19( 7.32%)d 1.42( 54.44%) 0.0000 -0.0102 0.4903 -0.3767 -0.0020 0.0079 -0.0157 -0.2465 0.0100 -0.1094 -0.2432 0.2690 0.6069 -0.2107 0.0112 70. (0.00013) RY ( 8) C 2 s( 40.45%)p 0.72( 29.08%)d 0.75( 30.47%) 0.0000 -0.0023 0.6339 -0.0520 -0.0031 -0.2649 -0.0244 -0.3452 -0.0055 0.3176 0.2195 -0.2200 -0.4314 0.0299 0.1453 71. (0.00011) RY ( 9) C 2 s( 77.45%)p 0.09( 7.26%)d 0.20( 15.29%) 0.0000 -0.0175 0.2693 0.8377 0.0032 0.0785 -0.0009 -0.1986 0.0028 -0.1641 0.0118 0.0212 0.1575 -0.1006 -0.3426 72. (0.00001) RY (10) C 2 s( 6.78%)p 0.27( 1.84%)d13.48( 91.38%) 73. (0.00297) RY ( 1) O 3 s( 6.99%)p13.02( 90.98%)d 0.29( 2.03%) 0.0000 -0.0001 0.2637 0.0185 -0.0022 -0.0699 0.0000 -0.9174 0.0017 0.2515 0.0252 0.0464 -0.0927 0.0344 0.0879 74. (0.00205) RY ( 2) O 3 s( 32.84%)p 1.72( 56.64%)d 0.32( 10.51%) 0.0000 0.0130 0.5602 -0.1199 0.0039 0.3926 0.0012 0.2954 0.0040 0.5701 0.0546 0.0253 0.0452 -0.2289 0.2170 75. (0.00090) RY ( 3) O 3 s( 49.58%)p 0.78( 38.51%)d 0.24( 11.91%) 0.0000 -0.0023 0.6842 0.1663 -0.0071 -0.5084 -0.0037 0.1588 0.0016 -0.3183 0.1989 0.1881 0.1044 0.1779 -0.0402 76. (0.00026) RY ( 4) O 3 s( 9.78%)p 7.04( 68.82%)d 2.19( 21.40%) 0.0000 -0.0065 0.3120 -0.0200 0.0043 0.5725 -0.0042 -0.1573 0.0017 -0.5794 -0.2376 -0.3315 0.2125 0.0478 -0.0114 77. (0.00009) RY ( 5) O 3 s( 0.22%)p 8.29( 1.80%)d99.99( 97.99%) 78. (0.00003) RY ( 6) O 3 s( 29.02%)p 0.47( 13.56%)d 1.98( 57.42%) 79. (0.00002) RY ( 7) O 3 s( 3.03%)p 0.69( 2.10%)d31.30( 94.87%) 80. (0.00001) RY ( 8) O 3 s( 58.04%)p 0.15( 8.73%)d 0.57( 33.23%) 81. (0.00000) RY ( 9) O 3 s( 3.76%)p 3.17( 11.90%)d22.45( 84.35%) 82. (0.00000) RY (10) O 3 s( 6.80%)p 1.08( 7.37%)d12.63( 85.83%) 83. (0.00233) RY ( 1) C 4 s( 11.27%)p 7.00( 78.90%)d 0.87( 9.83%) 0.0000 0.0210 0.3260 0.0771 0.0062 -0.3923 -0.0038 0.4051 -0.0374 0.6852 -0.0638 -0.2055 -0.0292 -0.0926 0.2064 84. (0.00193) RY ( 2) C 4 s( 0.09%)p99.99( 84.43%)d99.99( 15.48%) 0.0000 -0.0044 0.0234 -0.0195 0.0044 0.2178 0.0229 0.7981 -0.0046 -0.3992 -0.1836 0.1405 -0.2668 -0.0464 0.1674 85. (0.00152) RY ( 3) C 4 s( 39.15%)p 0.35( 13.61%)d 1.21( 47.24%) 0.0000 -0.0013 0.6251 -0.0270 0.0076 0.0941 -0.0087 -0.2488 -0.0342 -0.2531 0.1987 0.0802 0.0460 -0.4533 0.4678 86. (0.00139) RY ( 4) C 4 s( 0.50%)p 2.05( 1.03%)d99.99( 98.46%) 0.0000 0.0002 0.0705 0.0083 -0.0009 -0.0483 -0.0239 0.0596 0.0002 -0.0621 -0.6235 0.1559 0.6802 -0.2753 -0.1820 87. (0.00058) RY ( 5) C 4 s( 1.83%)p39.58( 72.58%)d13.95( 25.58%) 0.0000 0.0029 0.0203 0.1339 0.0289 0.6829 -0.0090 0.0484 -0.0169 0.5058 0.1391 0.4550 0.0290 -0.1220 -0.1173 88. (0.00018) RY ( 6) C 4 s( 45.90%)p 0.05( 2.42%)d 1.13( 51.68%) 0.0000 0.0046 0.6509 -0.1878 0.0083 0.1018 0.0051 -0.1157 -0.0097 -0.0141 -0.3073 0.0507 -0.2378 0.4900 -0.3510 89. (0.00008) RY ( 7) C 4 s( 7.28%)p 1.89( 13.78%)d10.85( 78.94%) 90. (0.00005) RY ( 8) C 4 s( 3.01%)p 9.78( 29.43%)d22.45( 67.56%) 91. (0.00001) RY ( 9) C 4 s( 66.71%)p 0.04( 3.00%)d 0.45( 30.29%) 92. (0.00000) RY (10) C 4 s( 24.11%)p 0.06( 1.43%)d 3.09( 74.45%) 93. (0.00198) RY ( 1) C 5 s( 1.26%)p68.70( 86.85%)d 9.41( 11.89%) 0.0000 -0.0081 0.1113 -0.0141 -0.0141 -0.5943 0.0041 0.1665 0.0169 0.6979 0.0576 0.2074 0.0126 -0.2052 0.1741 94. (0.00135) RY ( 2) C 5 s( 0.00%)p 1.00( 80.95%)d 0.24( 19.05%) 0.0000 0.0000 0.0009 0.0000 0.0005 0.0266 0.0185 0.8794 -0.0038 -0.1873 0.2610 -0.0435 0.3197 -0.0558 -0.1234 95. (0.00014) RY ( 3) C 5 s( 69.85%)p 0.23( 16.08%)d 0.20( 14.07%) 0.0000 0.0059 0.7551 -0.3582 -0.0022 0.2998 -0.0014 0.0459 -0.0074 0.2623 -0.0179 0.0018 -0.0204 0.2974 -0.2268 96. (0.00009) RY ( 4) C 5 s( 20.07%)p 3.89( 78.15%)d 0.09( 1.78%) 97. (0.00001) RY ( 5) C 5 s( 0.00%)p 1.00( 6.01%)d15.65( 93.99%) 98. (0.00000) RY ( 6) C 5 s( 14.31%)p 0.69( 9.91%)d 5.29( 75.77%) 99. (0.00000) RY ( 7) C 5 s( 5.63%)p 0.34( 1.89%)d16.43( 92.48%) 100. (0.00000) RY ( 8) C 5 s( 0.66%)p19.72( 13.05%)d99.99( 86.29%) 101. (0.00000) RY ( 9) C 5 s( 68.78%)p 0.07( 4.97%)d 0.38( 26.25%) 102. (0.00000) RY (10) C 5 s( 19.43%)p 0.13( 2.45%)d 4.02( 78.12%) 103. (0.00277) RY ( 1) C 6 s( 0.00%)p 1.00( 87.08%)d 0.15( 12.92%) 0.0000 0.0000 0.0005 0.0002 0.0010 0.0306 0.0283 0.9120 -0.0061 -0.1928 -0.0350 -0.0049 -0.3263 0.0723 0.1276 104. (0.00198) RY ( 2) C 6 s( 9.70%)p 8.33( 80.86%)d 0.97( 9.44%) 0.0000 -0.0029 0.3076 -0.0491 -0.0042 -0.6833 -0.0018 -0.0991 -0.0096 -0.5760 -0.0055 -0.0896 0.0359 -0.2074 0.2050 105. (0.00076) RY ( 3) C 6 s( 6.10%)p11.06( 67.43%)d 4.34( 26.47%) 0.0000 0.0103 0.2451 -0.0277 -0.0037 0.6516 -0.0020 -0.1247 -0.0110 -0.4838 0.0937 0.3423 0.0127 -0.2870 0.2371 106. (0.00020) RY ( 4) C 6 s( 0.00%)p 1.00( 0.06%)d99.99( 99.93%) 0.0000 0.0000 0.0062 -0.0019 0.0001 0.0000 0.0018 -0.0244 -0.0004 0.0041 -0.9747 0.2118 0.0121 -0.0650 -0.0113 107. (0.00016) RY ( 5) C 6 s( 28.03%)p 0.33( 9.32%)d 2.24( 62.65%) 0.0000 0.0055 0.3789 -0.3697 -0.0045 0.1148 0.0034 -0.0639 0.0142 -0.2752 -0.0488 -0.0647 -0.0301 0.6472 -0.4473 108. (0.00004) RY ( 6) C 6 s( 7.81%)p 2.14( 16.75%)d 9.65( 75.44%) 109. (0.00002) RY ( 7) C 6 s( 64.59%)p 0.37( 23.71%)d 0.18( 11.70%) 110. (0.00000) RY ( 8) C 6 s( 68.78%)p 0.02( 1.56%)d 0.43( 29.66%) 111. (0.00000) RY ( 9) C 6 s( 0.27%)p47.63( 12.92%)d99.99( 86.81%) 112. (0.00000) RY (10) C 6 s( 14.69%)p 0.04( 0.61%)d 5.77( 84.70%) 113. (0.00330) RY ( 1) C 7 s( 0.00%)p 1.00( 89.36%)d 0.12( 10.64%) 0.0000 -0.0004 0.0065 -0.0001 0.0005 0.0835 0.0317 0.9123 -0.0064 -0.2306 0.0245 0.0044 0.2967 -0.0677 -0.1146 114. (0.00264) RY ( 2) C 7 s( 0.30%)p99.99( 97.66%)d 6.77( 2.04%) 0.0000 -0.0074 0.0522 -0.0155 -0.0102 0.9604 -0.0013 -0.1294 0.0006 -0.1931 -0.0291 -0.1326 -0.0076 -0.0177 0.0402 115. (0.00188) RY ( 3) C 7 s( 16.15%)p 4.49( 72.49%)d 0.70( 11.36%) 0.0000 0.0071 0.3977 -0.0567 0.0063 0.1474 0.0029 0.1862 0.0095 0.8175 0.0081 -0.0464 0.0420 -0.2457 0.2220 116. (0.00025) RY ( 4) C 7 s( 75.59%)p 0.18( 13.91%)d 0.14( 10.50%) 0.0000 0.0005 0.8650 -0.0870 -0.0036 -0.0843 0.0032 -0.0738 0.0206 -0.3552 0.0121 0.3160 -0.0520 0.0388 -0.0287 117. (0.00019) RY ( 5) C 7 s( 0.13%)p 1.03( 0.13%)d99.99( 99.74%) 0.0000 0.0000 0.0358 -0.0024 -0.0007 -0.0026 -0.0041 0.0241 0.0022 -0.0267 0.9669 -0.1868 -0.1285 0.0862 0.0608 118. (0.00014) RY ( 6) C 7 s( 15.54%)p 0.48( 7.48%)d 4.95( 76.98%) 0.0000 -0.0034 -0.0696 0.3880 0.0030 -0.0670 0.0028 -0.0420 0.0214 -0.2609 0.0452 0.1020 -0.0268 -0.7110 0.5012 119. (0.00006) RY ( 7) C 7 s( 10.87%)p 0.47( 5.15%)d 7.73( 83.98%) 120. (0.00003) RY ( 8) C 7 s( 0.48%)p22.50( 10.71%)d99.99( 88.81%) 121. (0.00001) RY ( 9) C 7 s( 59.69%)p 0.05( 3.02%)d 0.62( 37.29%) 122. (0.00000) RY (10) C 7 s( 21.22%)p 0.02( 0.41%)d 3.69( 78.37%) 123. (0.00170) RY ( 1) C 8 s( 0.67%)p99.99( 98.61%)d 1.08( 0.72%) 0.0000 -0.0009 0.0810 0.0115 0.0071 0.8984 -0.0046 -0.3740 0.0019 0.1977 -0.0332 0.0315 0.0110 -0.0701 -0.0098 124. (0.00074) RY ( 2) C 8 s( 29.42%)p 2.16( 63.50%)d 0.24( 7.08%) 0.0000 -0.0090 0.5412 0.0353 -0.0045 0.2626 -0.0074 0.7495 0.0017 0.0651 0.2450 0.0479 0.0085 0.0833 0.0384 125. (0.00029) RY ( 3) C 8 s( 0.12%)p99.99( 28.85%)d99.99( 71.03%) 0.0000 -0.0004 0.0329 0.0096 0.0052 -0.1025 -0.0041 0.0802 0.0179 0.5208 -0.1731 -0.2256 -0.6854 -0.3766 0.1334 126. (0.00022) RY ( 4) C 8 s( 1.91%)p 9.63( 18.39%)d41.75( 79.70%) 0.0000 -0.0018 0.1318 -0.0414 0.0192 0.0789 -0.0083 0.1697 -0.0047 -0.3852 -0.5337 -0.2129 0.2638 -0.6290 -0.0406 127. (0.00009) RY ( 5) C 8 s( 42.11%)p 0.61( 25.89%)d 0.76( 32.00%) 128. (0.00004) RY ( 6) C 8 s( 17.21%)p 2.42( 41.59%)d 2.39( 41.20%) 129. (0.00003) RY ( 7) C 8 s( 19.66%)p 0.51( 9.96%)d 3.58( 70.38%) 130. (0.00000) RY ( 8) C 8 s( 0.05%)p53.99( 2.54%)d99.99( 97.41%) 131. (0.00000) RY ( 9) C 8 s( 87.98%)p 0.08( 6.73%)d 0.06( 5.30%) 132. (0.00000) RY (10) C 8 s( 0.90%)p 4.72( 4.24%)d99.99( 94.86%) 133. (0.00116) RY ( 1) H 9 s(100.00%) -0.0010 1.0000 134. (0.00078) RY ( 1) H 10 s(100.00%) -0.0006 1.0000 135. (0.00064) RY ( 1) H 11 s(100.00%) -0.0006 1.0000 136. (0.00216) RY ( 1) H 12 s(100.00%) -0.0056 1.0000 137. (0.00234) RY ( 1) H 13 s(100.00%) -0.0060 1.0000 138. (0.00198) RY ( 1) H 14 s(100.00%) -0.0034 1.0000 139. (0.00202) RY ( 1) H 15 s(100.00%) -0.0034 1.0000 140. (0.00166) RY ( 1) H 16 s(100.00%) -0.0027 1.0000 141. (0.00165) RY ( 1) H 17 s(100.00%) -0.0027 1.0000 142. (0.00076) RY ( 1) H 18 s(100.00%) -0.0003 1.0000 143. (0.00102) RY ( 1) H 19 s(100.00%) -0.0012 1.0000 144. (0.00101) 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 -- -- 77.3 298.9 -- -- -- -- 10. LP ( 2) O 1 -- -- 77.2 34.3 -- -- -- -- 11. LP ( 1) O 3 -- -- 101.5 262.9 -- -- -- -- 12. LP ( 2) O 3 -- -- 146.4 103.5 -- -- -- -- 13. BD ( 1) O 1- C 2 103.2 121.1 94.1 123.7 9.5 67.8 297.2 9.7 14. BD ( 2) O 1- C 2 103.2 121.1 166.3 12.2 81.5 152.8 329.0 79.0 15. BD ( 1) C 2- O 3 111.0 182.3 108.4 185.2 3.8 67.9 2.5 1.2 16. BD ( 1) C 2- C 8 88.1 67.6 87.3 66.6 1.2 -- -- -- 17. BD ( 1) O 3- C 4 49.5 166.7 46.7 166.0 2.9 129.5 347.3 1.1 18. BD ( 1) C 4- C 7 119.4 185.0 120.7 185.2 1.3 -- -- -- 19. BD ( 1) C 4- H 12 66.4 83.8 67.6 82.3 1.8 -- -- -- 20. BD ( 1) C 4- H 13 42.1 274.2 43.1 275.7 1.4 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 9. LP ( 1) O 1 35. BD*( 1) C 2- O 3 0.74 0.89 0.023 9. LP ( 1) O 1 36. BD*( 1) C 2- C 8 2.03 0.92 0.039 9. LP ( 1) O 1 63. RY ( 1) C 2 13.00 1.28 0.115 9. LP ( 1) O 1 71. RY ( 9) C 2 0.51 4.18 0.041 10. LP ( 2) O 1 35. BD*( 1) C 2- O 3 36.61 0.60 0.133 10. LP ( 2) O 1 36. BD*( 1) C 2- C 8 19.68 0.63 0.100 10. LP ( 2) O 1 58. RY ( 6) O 1 0.68 2.34 0.036 10. LP ( 2) O 1 64. RY ( 2) C 2 2.73 1.66 0.060 10. LP ( 2) O 1 65. RY ( 3) C 2 0.73 2.01 0.034 10. LP ( 2) O 1 66. RY ( 4) C 2 1.50 1.78 0.046 11. LP ( 1) O 3 33. BD*( 1) O 1- C 2 5.07 0.97 0.063 11. LP ( 1) O 3 34. BD*( 2) O 1- C 2 3.96 0.39 0.035 11. LP ( 1) O 3 36. BD*( 1) C 2- C 8 6.94 0.74 0.064 11. LP ( 1) O 3 39. BD*( 1) C 4- H 12 6.32 0.79 0.063 11. LP ( 1) O 3 40. BD*( 1) C 4- H 13 1.67 0.80 0.033 11. LP ( 1) O 3 50. BD*( 1) C 8- H 9 0.55 0.81 0.019 11. LP ( 1) O 3 64. RY ( 2) C 2 0.93 1.76 0.036 11. LP ( 1) O 3 67. RY ( 5) C 2 0.63 2.76 0.037 11. LP ( 1) O 3 86. RY ( 4) C 4 1.02 2.35 0.044 12. LP ( 2) O 3 33. BD*( 1) O 1- C 2 5.02 1.06 0.065 12. LP ( 2) O 3 34. BD*( 2) O 1- C 2 9.19 0.47 0.059 12. LP ( 2) O 3 38. BD*( 1) C 4- C 7 0.97 0.83 0.025 12. LP ( 2) O 3 40. BD*( 1) C 4- H 13 4.01 0.88 0.053 12. LP ( 2) O 3 64. RY ( 2) C 2 0.53 1.84 0.028 12. LP ( 2) O 3 65. RY ( 3) C 2 1.05 2.19 0.043 12. LP ( 2) O 3 83. RY ( 1) C 4 0.99 1.33 0.032 14. BD ( 2) O 1- C 2 37. BD*( 1) O 3- C 4 1.33 0.67 0.027 14. BD ( 2) O 1- C 2 51. BD*( 1) C 8- H 10 1.35 0.83 0.030 14. BD ( 2) O 1- C 2 52. BD*( 1) C 8- H 11 1.37 0.83 0.030 15. BD ( 1) C 2- O 3 38. BD*( 1) C 4- C 7 1.15 1.16 0.033 15. BD ( 1) C 2- O 3 50. BD*( 1) C 8- H 9 0.82 1.22 0.028 16. BD ( 1) C 2- C 8 37. BD*( 1) O 3- C 4 0.73 0.86 0.022 16. BD ( 1) C 2- C 8 53. RY ( 1) O 1 1.25 1.77 0.042 16. BD ( 1) C 2- C 8 73. RY ( 1) O 3 1.01 1.79 0.038 17. BD ( 1) O 3- C 4 34. BD*( 2) O 1- C 2 4.71 0.73 0.052 17. BD ( 1) O 3- C 4 45. BD*( 1) C 6- C 7 1.46 1.09 0.036 18. BD ( 1) C 4- C 7 35. BD*( 1) C 2- O 3 1.86 0.88 0.036 18. BD ( 1) C 4- C 7 41. BD*( 1) C 5- C 6 1.83 0.93 0.037 18. BD ( 1) C 4- C 7 74. RY ( 2) O 3 1.06 1.74 0.038 18. BD ( 1) C 4- C 7 104. RY ( 2) C 6 1.36 1.47 0.040 19. BD ( 1) C 4- H 12 48. BD*( 1) C 7- H 14 2.40 0.95 0.043 19. BD ( 1) C 4- H 12 73. RY ( 1) O 3 0.62 1.71 0.029 19. BD ( 1) C 4- H 12 113. RY ( 1) C 7 0.78 1.56 0.031 20. BD ( 1) C 4- H 13 49. BD*( 1) C 7- H 15 2.45 0.94 0.043 20. BD ( 1) C 4- H 13 73. RY ( 1) O 3 0.55 1.70 0.027 20. BD ( 1) C 4- H 13 113. RY ( 1) C 7 0.83 1.55 0.032 21. BD ( 1) C 5- C 6 38. BD*( 1) C 4- C 7 1.96 0.91 0.038 21. BD ( 1) C 5- C 6 115. RY ( 3) C 7 0.87 1.47 0.032 22. BD ( 1) C 5- H 18 45. BD*( 1) C 6- C 7 2.86 0.85 0.044 22. BD ( 1) C 5- H 18 105. RY ( 3) C 6 0.53 1.56 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 2.46 0.91 0.042 24. BD ( 1) C 5- H 20 103. RY ( 1) C 6 0.55 1.54 0.026 25. BD ( 1) C 6- C 7 37. BD*( 1) O 3- C 4 2.63 0.79 0.041 25. BD ( 1) C 6- C 7 42. BD*( 1) C 5- H 18 1.37 0.97 0.033 25. BD ( 1) C 6- C 7 93. RY ( 1) C 5 1.10 1.43 0.035 26. BD ( 1) C 6- H 16 44. BD*( 1) C 5- H 20 2.58 0.91 0.043 26. BD ( 1) C 6- H 16 48. BD*( 1) C 7- H 14 2.57 0.92 0.043 26. BD ( 1) C 6- H 16 94. RY ( 2) C 5 0.58 1.42 0.026 26. BD ( 1) C 6- H 16 113. RY ( 1) C 7 0.67 1.52 0.029 27. BD ( 1) C 6- H 17 43. BD*( 1) C 5- H 19 2.59 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 1.42 0.025 27. BD ( 1) C 6- H 17 113. RY ( 1) C 7 0.63 1.52 0.028 28. BD ( 1) C 7- H 14 37. BD*( 1) O 3- C 4 0.70 0.74 0.020 28. BD ( 1) C 7- H 14 39. BD*( 1) C 4- H 12 2.65 0.89 0.043 28. BD ( 1) C 7- H 14 46. BD*( 1) C 6- H 16 2.54 0.91 0.043 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 0.66 0.74 0.020 29. BD ( 1) C 7- H 15 40. BD*( 1) C 4- H 13 2.58 0.90 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 84. RY ( 2) C 4 0.77 1.49 0.030 29. BD ( 1) C 7- H 15 103. RY ( 1) C 6 0.60 1.54 0.027 30. BD ( 1) C 8- H 9 33. BD*( 1) O 1- C 2 0.65 1.10 0.024 30. BD ( 1) C 8- H 9 35. BD*( 1) C 2- O 3 4.51 0.83 0.055 30. BD ( 1) C 8- H 9 63. RY ( 1) C 2 0.57 1.22 0.024 31. BD ( 1) C 8- H 10 33. BD*( 1) O 1- C 2 1.91 1.10 0.041 31. BD ( 1) C 8- H 10 34. BD*( 2) O 1- C 2 5.03 0.52 0.046 32. BD ( 1) C 8- H 11 33. BD*( 1) O 1- C 2 1.75 1.10 0.039 32. BD ( 1) C 8- H 11 34. BD*( 2) O 1- C 2 4.99 0.52 0.046 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H12O2) ------ Lewis -------------------------------------- 1. CR ( 1) O 1 2.00000 -19.14214 2. CR ( 1) C 2 2.00000 -10.31811 3. CR ( 1) O 3 2.00000 -19.16493 4. CR ( 1) C 4 1.99999 -10.24806 5. CR ( 1) C 5 1.99999 -10.18007 6. CR ( 1) C 6 1.99999 -10.19137 7. CR ( 1) C 7 1.99999 -10.18888 8. CR ( 1) C 8 1.99999 -10.19877 9. LP ( 1) O 1 1.97722 -0.54444 63(v),36(v),35(v),71(v) 10. LP ( 2) O 1 1.85096 -0.25520 35(v),36(v),64(v),66(v) 65(v),58(g) 11. LP ( 1) O 3 1.93400 -0.35768 36(v),39(v),33(v),34(v) 40(v),86(v),64(v),67(v) 50(r) 12. LP ( 2) O 3 1.90903 -0.44093 34(v),33(v),40(v),65(v) 83(v),38(v),64(v) 13. BD ( 1) O 1- C 2 1.99807 -0.91543 14. BD ( 2) O 1- C 2 1.98844 -0.39315 52(v),51(v),37(v) 15. BD ( 1) C 2- O 3 1.99071 -0.76751 38(v),50(v) 16. BD ( 1) C 2- C 8 1.99298 -0.58105 53(v),73(v),37(v) 17. BD ( 1) O 3- C 4 1.97024 -0.70372 34(v),45(v) 18. BD ( 1) C 4- C 7 1.98521 -0.53668 35(v),41(v),104(v),74(v) 19. BD ( 1) C 4- H 12 1.98915 -0.49527 48(v),113(v),73(v) 20. BD ( 1) C 4- H 13 1.98910 -0.49105 49(v),113(v),73(v) 21. BD ( 1) C 5- C 6 1.98964 -0.51298 38(v),115(v) 22. BD ( 1) C 5- H 18 1.99031 -0.46401 45(v),105(v) 23. BD ( 1) C 5- H 19 1.99121 -0.46380 47(v),103(v) 24. BD ( 1) C 5- H 20 1.99115 -0.46351 46(v),103(v) 25. BD ( 1) C 6- C 7 1.98110 -0.51363 37(v),42(v),93(v) 26. BD ( 1) C 6- H 16 1.98217 -0.46233 44(v),48(v),113(v),94(v) 27. BD ( 1) C 6- H 17 1.98198 -0.46179 49(v),43(v),113(v),94(v) 28. BD ( 1) C 7- H 14 1.97988 -0.46092 39(v),46(v),37(v),103(v) 29. BD ( 1) C 7- H 15 1.98028 -0.46215 40(v),47(v),84(v),37(v) 103(v) 30. BD ( 1) C 8- H 9 1.98700 -0.48498 35(v),33(v),63(v) 31. BD ( 1) C 8- H 10 1.97068 -0.48631 34(v),33(v) 32. BD ( 1) C 8- H 11 1.97767 -0.49058 34(v),33(v) ------ non-Lewis ---------------------------------- 33. BD*( 1) O 1- C 2 0.03106 0.61437 34. BD*( 2) O 1- C 2 0.12391 0.03048 35. BD*( 1) C 2- O 3 0.10972 0.34812 36. BD*( 1) C 2- C 8 0.06143 0.37791 37. BD*( 1) O 3- C 4 0.02276 0.27748 38. BD*( 1) C 4- C 7 0.01358 0.39406 39. BD*( 1) C 4- H 12 0.02671 0.42807 40. BD*( 1) C 4- H 13 0.02471 0.44117 41. BD*( 1) C 5- C 6 0.00565 0.39015 42. BD*( 1) C 5- H 18 0.00475 0.45747 43. BD*( 1) C 5- H 19 0.00773 0.45136 44. BD*( 1) C 5- H 20 0.00769 0.45242 45. BD*( 1) C 6- C 7 0.01234 0.38873 46. BD*( 1) C 6- H 16 0.01445 0.44597 47. BD*( 1) C 6- H 17 0.01433 0.44806 48. BD*( 1) C 7- H 14 0.01471 0.45291 49. BD*( 1) C 7- H 15 0.01495 0.44850 50. BD*( 1) C 8- H 9 0.00581 0.45522 51. BD*( 1) C 8- H 10 0.00556 0.43468 52. BD*( 1) C 8- H 11 0.00683 0.43353 53. RY ( 1) O 1 0.00187 1.19053 54. RY ( 2) O 1 0.00038 1.62601 55. RY ( 3) O 1 0.00025 1.55863 56. RY ( 4) O 1 0.00008 2.41749 57. RY ( 5) O 1 0.00003 1.64788 58. RY ( 6) O 1 0.00002 2.08740 59. RY ( 7) O 1 0.00001 1.90211 60. RY ( 8) O 1 0.00000 2.04482 61. RY ( 9) O 1 0.00000 2.00994 62. RY (10) O 1 0.00000 2.88696 63. RY ( 1) C 2 0.01931 0.73921 64. RY ( 2) C 2 0.00953 1.40116 65. RY ( 3) C 2 0.00324 1.75118 66. RY ( 4) C 2 0.00260 1.52188 67. RY ( 5) C 2 0.00190 2.40579 68. RY ( 6) C 2 0.00059 1.76087 69. RY ( 7) C 2 0.00041 1.60715 70. RY ( 8) C 2 0.00013 1.31624 71. RY ( 9) C 2 0.00011 3.63821 72. RY (10) C 2 0.00001 2.24286 73. RY ( 1) O 3 0.00297 1.21382 74. RY ( 2) O 3 0.00205 1.20720 75. RY ( 3) O 3 0.00090 1.92390 76. RY ( 4) O 3 0.00026 1.81968 77. RY ( 5) O 3 0.00009 2.08685 78. RY ( 6) O 3 0.00003 2.55058 79. RY ( 7) O 3 0.00002 2.09581 80. RY ( 8) O 3 0.00001 3.15407 81. RY ( 9) O 3 0.00000 1.99717 82. RY (10) O 3 0.00000 2.07561 83. RY ( 1) C 4 0.00233 0.89364 84. RY ( 2) C 4 0.00193 1.02937 85. RY ( 3) C 4 0.00152 1.57694 86. RY ( 4) C 4 0.00139 1.99359 87. RY ( 5) C 4 0.00058 1.19805 88. RY ( 6) C 4 0.00018 1.81316 89. RY ( 7) C 4 0.00008 1.85985 90. RY ( 8) C 4 0.00005 1.84728 91. RY ( 9) C 4 0.00001 3.49760 92. RY (10) C 4 0.00000 2.50533 93. RY ( 1) C 5 0.00198 0.91936 94. RY ( 2) C 5 0.00135 0.96143 95. RY ( 3) C 5 0.00014 1.67245 96. RY ( 4) C 5 0.00009 0.73837 97. RY ( 5) C 5 0.00001 1.77878 98. RY ( 6) C 5 0.00000 1.73691 99. RY ( 7) C 5 0.00000 2.21842 100. RY ( 8) C 5 0.00000 1.90492 101. RY ( 9) C 5 0.00000 3.26647 102. RY (10) C 5 0.00000 2.39881 103. RY ( 1) C 6 0.00277 1.07328 104. RY ( 2) C 6 0.00198 0.93041 105. RY ( 3) C 6 0.00076 1.09835 106. RY ( 4) C 6 0.00020 1.86066 107. RY ( 5) C 6 0.00016 2.23993 108. RY ( 6) C 6 0.00004 2.06160 109. RY ( 7) C 6 0.00002 1.26683 110. RY ( 8) C 6 0.00000 3.42409 111. RY ( 9) C 6 0.00000 1.91867 112. RY (10) C 6 0.00000 2.31732 113. RY ( 1) C 7 0.00330 1.06167 114. RY ( 2) C 7 0.00264 0.75687 115. RY ( 3) C 7 0.00188 0.96155 116. RY ( 4) C 7 0.00025 1.43153 117. RY ( 5) C 7 0.00019 1.87025 118. RY ( 6) C 7 0.00014 2.34909 119. RY ( 7) C 7 0.00006 2.13876 120. RY ( 8) C 7 0.00003 1.96147 121. RY ( 9) C 7 0.00001 3.27865 122. RY (10) C 7 0.00000 2.49034 123. RY ( 1) C 8 0.00170 0.67525 124. RY ( 2) C 8 0.00074 0.91143 125. RY ( 3) C 8 0.00029 1.65851 126. RY ( 4) C 8 0.00022 1.84066 127. RY ( 5) C 8 0.00009 1.75242 128. RY ( 6) C 8 0.00004 1.40627 129. RY ( 7) C 8 0.00003 2.33158 130. RY ( 8) C 8 0.00000 1.87448 131. RY ( 9) C 8 0.00000 3.04745 132. RY (10) C 8 0.00000 2.01745 133. RY ( 1) H 9 0.00116 0.63829 134. RY ( 1) H 10 0.00078 0.64092 135. RY ( 1) H 11 0.00064 0.68149 136. RY ( 1) H 12 0.00216 0.68715 137. RY ( 1) H 13 0.00234 0.65171 138. RY ( 1) H 14 0.00198 0.66966 139. RY ( 1) H 15 0.00202 0.66768 140. RY ( 1) H 16 0.00166 0.66550 141. RY ( 1) H 17 0.00165 0.66511 142. RY ( 1) H 18 0.00076 0.65183 143. RY ( 1) H 19 0.00102 0.66455 144. RY ( 1) H 20 0.00101 0.66502 ------------------------------- Total Lewis 63.37813 ( 99.0283%) Valence non-Lewis 0.52868 ( 0.8261%) Rydberg non-Lewis 0.09318 ( 0.1456%) ------------------------------- 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 C1 symmetry, 1 symmetry operator(s), 1 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 0.06576835 1 1 0 33 0 2.000 1.076 2 27/39 0.06151810 27 57 0 0 0 0.092 0.049 QPNRT(27/39): D(0)=0.06576835; D(w)=0.06151810; dbmax=0.092; dbrms=0.049 Timing(sec): search=0.83; Gram matrix=0.05; minimize=0.00; other=0.14 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 32.10 2 15.56 O 1- C 2, ( C 2- O 3), ( O 1), O 3 3 12.71 ( O 1- C 2), C 2- O 3, O 1, ( O 3) 4 9.09 O 1- C 2, ( C 2- C 8), ( O 1), C 8 5 2.58 C 4- C 7, ( C 4- H 12), ( C 7- H 14), H 12 6 2.51 C 4- C 7, ( C 4- H 13), ( C 7- H 15), H 13 7 1.85 C 5- C 6, ( C 5- H 19), ( C 6- H 17), H 19 8 1.83 ( C 4- C 7), ( C 5- C 6), C 6- C 7, C 4 9 1.83 C 5- C 6, ( C 5- H 20), ( C 6- H 16), H 20 10 1.81 C 5- C 6, ( C 5- H 20), ( C 6- H 16), H 16 11 1.80 C 5- C 6, ( C 5- H 19), ( C 6- H 17), H 17 12 1.74 ( O 3- C 4), C 4- C 7, ( C 6- C 7), C 6 13 1.70 ( C 4- C 7), ( C 5- C 6), C 6- C 7, C 5 14 1.62 C 5- C 6, ( C 5- H 18), ( C 6- C 7), H 18 15 1.57 C 4- C 7, ( C 4- H 13), ( C 7- H 15), H 15 16 1.52 C 4- C 7, ( C 4- H 12), ( C 7- H 14), H 14 17 1.29 C 6- C 7, ( C 6- H 16), ( C 7- H 14), H 14 18 1.28 C 6- C 7, ( C 6- H 17), ( C 7- H 15), H 15 19 1.02 ( O 1- C 2), C 2- C 8, ( C 8- H 10), O 1 20 0.92 C 6- C 7, ( C 6- H 17), ( C 7- H 15), H 17 21 0.89 C 6- C 7, ( C 6- H 16), ( C 7- H 14), H 16 22 0.70 C 5- C 6, ( C 5- H 18), ( C 6- C 7), C 7 23 0.69 ( O 1- C 2), C 2- C 8, ( C 8- H 10), H 10 24 0.46 ( O 1- C 2), C 2- C 8, ( C 8- H 11), O 1 25 0.43 ( O 1- C 2), C 2- O 3, ( O 3- C 4), C 4 26 0.39 ( O 3- C 4), C 4- C 7, ( C 6- C 7), O 3 27 0.11 ( O 1- C 2), C 2- C 8, ( C 8- H 11), H 11 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. O t 1.8954 2.0923 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.2773 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.8150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 2.0923 0.0000 0.9759 0.0000 0.0000 0.0000 0.0000 0.9318 0.0000 c 1.2773 --- 0.5439 0.0000 0.0000 0.0000 0.0000 0.8745 0.0000 i 0.8150 --- 0.4320 0.0000 0.0000 0.0000 0.0000 0.0573 0.0000 3. O t 0.0000 0.9759 2.0323 0.9745 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.5439 --- 0.6106 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.4320 --- 0.3638 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.9745 0.0226 0.0000 0.0000 1.0676 0.0000 0.0000 c 0.0000 0.0000 0.6106 --- 0.0000 0.0000 1.0383 0.0000 0.0000 i 0.0000 0.0000 0.3638 --- 0.0000 0.0000 0.0293 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0170 1.0608 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 1.0300 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0308 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.0608 0.0174 1.0347 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.0300 --- 1.0232 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0308 --- 0.0115 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 1.0676 0.0000 1.0347 0.0070 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.0383 0.0000 1.0232 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0293 0.0000 0.0115 --- 0.0000 0.0000 8. C t 0.0000 0.9318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0909 1.0000 c 0.0000 0.8745 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.7422 i 0.0000 0.0573 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.2578 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 0.7422 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2578 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9829 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7305 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2524 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9943 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7517 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2426 0.0000 12. H t 0.0000 0.0000 0.0000 0.9590 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7554 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2037 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.9592 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7405 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2187 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 0.9372 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7059 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2313 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9373 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7110 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2263 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9417 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7228 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2188 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9416 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7205 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2211 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.9768 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7466 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2302 0.0000 0.0000 0.0000 0.0000 19. H t 0.0000 0.0000 0.0000 0.0000 0.9635 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7416 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2219 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.9635 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7403 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2232 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 0.9590 0.9592 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7554 0.7405 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2037 0.2187 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 0.9768 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7466 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2302 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9417 0.9416 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7228 0.7205 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2188 0.2211 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.9372 0.9373 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7059 0.7110 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2313 0.2263 0.0000 0.0000 0.0000 8. C t 0.9829 0.9943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7305 0.7517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2524 0.2426 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 0.0069 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 0.0011 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 0.0258 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 0.0251 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 0.0281 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 0.0285 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 0.0271 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 0.0271 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 0.0162 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 0.9635 0.9635 c 0.7416 0.7403 i 0.2219 0.2232 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 0.0185 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0183 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. O 2.0923 1.2773 0.8150 7.9754 2. C 4.0000 2.6957 1.3043 8.0000 3. O 1.9503 1.1545 0.7958 7.9652 4. C 3.9603 3.1448 0.8155 7.9659 5. C 3.9646 3.2586 0.7061 7.9633 6. C 3.9788 3.4965 0.4823 7.9923 7. C 3.9768 3.4783 0.4985 7.9676 8. C 3.9091 3.0990 0.8101 8.0000 9. H 1.0000 0.7422 0.2578 2.0000 10. H 0.9829 0.7305 0.2524 1.9796 11. H 0.9943 0.7517 0.2426 1.9909 12. H 0.9590 0.7554 0.2037 1.9696 13. H 0.9592 0.7405 0.2187 1.9685 14. H 0.9372 0.7059 0.2313 1.9306 15. H 0.9373 0.7110 0.2263 1.9316 16. H 0.9417 0.7228 0.2188 1.9375 17. H 0.9416 0.7205 0.2211 1.9375 18. H 0.9768 0.7466 0.2302 1.9860 19. H 0.9635 0.7416 0.2219 1.9641 20. H 0.9635 0.7403 0.2232 1.9637 $NRTSTR STR ! Wgt=32.10%; rhoNL=0.62187; D(0)=0.06577 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=15.56%; rhoNL=1.13991; D(0)=0.08901 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=12.71%; rhoNL=1.24992; D(0)=0.09320 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=9.09%; rhoNL=1.50722; D(0)=0.10234 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=2.58%; rhoNL=2.45598; D(0)=0.13062 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=2.51%; rhoNL=2.46903; D(0)=0.13097 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=1.85%; rhoNL=2.49130; D(0)=0.13156 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=1.83%; rhoNL=2.50917; D(0)=0.13203 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=1.83%; rhoNL=2.49321; D(0)=0.13161 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=1.81%; rhoNL=2.49321; D(0)=0.13161 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=1.80%; rhoNL=2.49521; D(0)=0.13166 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=1.74%; rhoNL=2.55773; D(0)=0.13330 LONE 1 2 3 2 6 1 END BOND D 1 2 S 2 3 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=1.70%; rhoNL=2.52859; D(0)=0.13254 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=1.62%; rhoNL=2.56553; D(0)=0.13350 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=1.57%; rhoNL=2.49173; D(0)=0.13157 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=1.52%; rhoNL=2.50071; D(0)=0.13181 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=1.29%; rhoNL=2.48999; D(0)=0.13152 LONE 1 2 3 2 14 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=1.28%; rhoNL=2.48589; D(0)=0.13142 LONE 1 2 3 2 15 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=1.02%; rhoNL=2.00007; D(0)=0.11788 LONE 1 3 3 2 END BOND S 1 2 S 2 3 D 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 11 END END $END NBO analysis completed in 1.68 CPU seconds (2 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-13362/514263/Gau-11500.EUF" Read unf file /scratch/webmo-13362/514263/Gau-11500.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C6H12O2 n-butyl acetate (100°) 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= -386.313954014 dipole= -0.715971477688 1.055659508347 0.232138676435 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 (100°)\\0,1\O\C,1,1.203637538\O,2,1.38028624 2,1,121.3545171\C,3,1.437287073,2,116.8836385,1,100.1228926,0\C,1,6.94 2655542,2,49.20738361,4,14.37041682,0\C,5,1.532162359,4,21.16088802,3, 179.4225007,0\C,4,1.52161825,3,108.1415402,6,-0.51006912,0\C,2,1.51226 0821,1,124.7798845,3,-175.1640838,0\H,8,1.09095422,2,110.2574165,7,158 .3087027,0\H,8,1.096228251,2,108.913956,9,120.303394,0\H,8,1.095412148 ,2,111.1508062,9,-122.1106189,0\H,4,1.100990085,3,110.1885014,7,-120.9 058327,0\H,4,1.098772909,3,109.1707136,7,120.663925,0\H,7,1.097307916, 4,108.4428245,6,-122.1454866,0\H,7,1.09788955,4,108.6627184,6,122.2444 128,0\H,6,1.099308219,5,109.3878059,7,122.1035001,0\H,6,1.099014285,5, 109.398587,7,-122.0021899,0\H,5,1.095613427,6,111.262327,17,57.9738343 7,0\H,5,1.096686965,6,111.1739648,18,120.105533,0\H,5,1.096561683,6,11 1.1389808,18,-120.0846697,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-38 6.313954\RMSD=2.744e-09\Dipole=-0.0837217,0.5153935,1.1867101\Quadrupo le=4.0901667,1.1447853,-5.2349521,0.8982685,-2.5990603,-1.9117988\PG=C 01 [X(C6H12O2)]\\@ The archive entry for this job was punched. WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 0 hours 2 minutes 43.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 31 20:37:22 2020.