Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/515596/Gau-20949.inp" -scrdir="/scratch/webmo-13362/515596/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 20950. 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 13-Sep-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; ---------- C8H7O2(-1) ---------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 C 5 B9 4 A8 3 D7 0 O 10 B10 5 A9 4 D8 0 O 10 B11 5 A10 4 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.51336 B2 1.40342 B3 1.39474 B4 1.40027 B5 1.39828 B6 1.40143 B7 1.09126 B8 1.08669 B9 1.555 B10 1.25687 B11 1.25673 B12 1.0867 B13 1.09148 B14 1.09675 B15 1.10039 B16 1.09818 A1 120.93745 A2 120.94397 A3 121.14096 A4 117.94853 A5 117.87346 A6 119.05705 A7 121.92178 A8 120.993 A9 114.99576 A10 115.01937 A11 116.91454 A12 119.92656 A13 111.36338 A14 112.06631 A15 111.78121 D1 178.79394 D2 0.11865 D3 0.0422 D4 -0.26202 D5 -179.66973 D6 -179.84656 D7 179.8766 D8 -0.0073 D9 179.96958 D10 -179.72359 D11 -179.78455 D12 164.2478 D13 -75.85007 D14 43.83119 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.513360 3 6 0 1.203750 0.000000 2.234858 4 6 0 1.204045 0.025178 3.629369 5 6 0 0.005754 0.048741 4.353459 6 6 0 -1.194040 0.045364 3.635364 7 6 0 -1.198788 0.020411 2.238968 8 1 0 -2.146222 0.015285 1.697490 9 1 0 -2.114430 0.058931 4.212948 10 6 0 0.010072 0.073906 5.908253 11 8 0 1.150634 0.071070 6.436295 12 8 0 -1.127188 0.094396 6.442652 13 1 0 2.126221 0.023527 4.204259 14 1 0 2.149505 -0.021666 1.690435 15 1 0 -0.983034 -0.277285 -0.399527 16 1 0 0.249297 0.988845 -0.413394 17 1 0 0.735648 -0.706230 -0.407493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513360 0.000000 3 C 2.538426 1.403415 0.000000 4 C 3.823961 2.434718 1.394738 0.000000 5 C 4.353736 2.840523 2.434345 1.400272 0.000000 6 C 3.826704 2.435301 2.777206 2.398177 1.398277 7 C 2.539781 1.401434 2.402628 2.776120 2.433680 8 H 2.736416 2.154160 3.392832 3.867368 3.418522 9 H 4.714151 3.429586 3.863499 3.369566 2.124860 10 C 5.908724 4.395526 3.863180 2.573181 1.555004 11 O 6.538723 5.056115 4.202373 2.807809 2.376858 12 O 6.541195 5.057409 4.811206 3.654312 2.377050 13 H 4.711386 3.429622 2.174866 1.086697 2.125858 14 H 2.734668 2.156895 1.091476 2.157673 3.419404 15 H 1.096752 2.168497 3.434952 4.594214 4.865683 16 H 1.100390 2.179987 2.983628 4.264285 4.864771 17 H 1.098175 2.174767 2.774869 4.129238 4.875386 6 7 8 9 10 6 C 0.000000 7 C 1.396627 0.000000 8 H 2.159377 1.091263 0.000000 9 H 1.086694 2.176346 2.516037 0.000000 10 C 2.572300 3.863659 4.731127 2.718049 0.000000 11 O 3.652858 4.810395 5.773096 3.950198 1.256868 12 O 2.808512 4.204945 4.853993 2.438747 1.256727 13 H 3.368716 3.862391 4.953556 4.240807 2.717392 14 H 3.868661 3.393188 4.295891 4.954867 4.730359 15 H 4.053266 2.663987 2.415798 4.761094 6.395129 16 H 4.400661 3.173301 3.337987 5.277782 6.391992 17 H 4.542387 3.357648 3.640976 5.482416 6.404976 11 12 13 14 15 11 O 0.000000 12 O 2.277950 0.000000 13 H 2.436393 3.949695 0.000000 14 H 4.850724 5.773539 2.514338 0.000000 15 H 7.169543 6.853782 5.563524 3.774398 0.000000 16 H 6.969430 7.049830 5.077145 3.009654 1.766895 17 H 6.900278 7.143923 4.871806 2.620863 1.771419 16 17 16 H 0.000000 17 H 1.763477 0.000000 Stoichiometry C8H7O2(1-) Framework group C1[X(C8H7O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.587476 -0.000668 0.013264 2 6 0 2.074272 0.001784 -0.008314 3 6 0 1.350744 -1.200747 -0.007854 4 6 0 -0.043982 -1.198557 -0.002560 5 6 0 -0.766239 0.001068 -0.000024 6 6 0 -0.046073 1.199619 -0.003873 7 6 0 1.350543 1.201881 -0.008955 8 1 0 1.893694 2.148352 -0.014819 9 1 0 -0.622182 2.121028 -0.006761 10 6 0 -2.321239 -0.000505 0.003008 11 8 0 -2.851179 -1.140190 0.002826 12 8 0 -2.853887 1.137757 0.005721 13 1 0 -0.620401 -2.119778 -0.004175 14 1 0 1.893767 -2.147539 -0.013310 15 1 0 3.992629 0.979196 -0.267062 16 1 0 3.986307 -0.241772 1.010089 17 1 0 4.003700 -0.743268 -0.680488 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8240078 0.7918975 0.6587308 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+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 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 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 **** 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 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 **** 11 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 **** 12 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 469.4414180964 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 164 RedAO= T EigKep= 4.26D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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) = -459.571165790 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.87911 -18.87905 -10.07883 -10.06977 -10.06278 Alpha occ. eigenvalues -- -10.04973 -10.04929 -10.03408 -10.03363 -10.02179 Alpha occ. eigenvalues -- -0.81058 -0.72627 -0.70984 -0.63375 -0.59614 Alpha occ. eigenvalues -- -0.55386 -0.45778 -0.44185 -0.37381 -0.32255 Alpha occ. eigenvalues -- -0.32001 -0.30883 -0.28510 -0.27252 -0.26502 Alpha occ. eigenvalues -- -0.24153 -0.22018 -0.19973 -0.19677 -0.17889 Alpha occ. eigenvalues -- -0.17571 -0.10630 -0.08746 -0.03769 -0.03242 Alpha occ. eigenvalues -- -0.02413 Alpha virt. eigenvalues -- 0.13594 0.14473 0.20981 0.23955 0.24998 Alpha virt. eigenvalues -- 0.25598 0.28540 0.29304 0.32368 0.34446 Alpha virt. eigenvalues -- 0.35253 0.35470 0.42561 0.46370 0.46582 Alpha virt. eigenvalues -- 0.47666 0.50023 0.55034 0.56655 0.63411 Alpha virt. eigenvalues -- 0.64172 0.65009 0.68748 0.70675 0.71794 Alpha virt. eigenvalues -- 0.72318 0.73671 0.73792 0.75895 0.76739 Alpha virt. eigenvalues -- 0.79738 0.80483 0.81781 0.84038 0.85521 Alpha virt. eigenvalues -- 0.86662 0.87391 0.88645 0.93869 0.93986 Alpha virt. eigenvalues -- 0.96138 0.97330 0.98404 0.99983 1.00443 Alpha virt. eigenvalues -- 1.01670 1.05071 1.06745 1.10289 1.12980 Alpha virt. eigenvalues -- 1.13896 1.14562 1.18779 1.23271 1.25357 Alpha virt. eigenvalues -- 1.28240 1.28959 1.30608 1.32651 1.38817 Alpha virt. eigenvalues -- 1.40513 1.46074 1.47614 1.50549 1.53645 Alpha virt. eigenvalues -- 1.54387 1.59981 1.60135 1.62043 1.62619 Alpha virt. eigenvalues -- 1.65994 1.68481 1.74883 1.87877 1.93016 Alpha virt. eigenvalues -- 1.93316 1.94749 1.96473 2.00087 2.01716 Alpha virt. eigenvalues -- 2.02669 2.05131 2.06167 2.10110 2.12622 Alpha virt. eigenvalues -- 2.15082 2.15593 2.17387 2.18745 2.25368 Alpha virt. eigenvalues -- 2.26593 2.28228 2.29207 2.30958 2.33583 Alpha virt. eigenvalues -- 2.40479 2.42496 2.44715 2.45934 2.47628 Alpha virt. eigenvalues -- 2.52153 2.54460 2.69415 2.70008 2.75719 Alpha virt. eigenvalues -- 2.78957 2.81004 2.87715 2.92425 2.95582 Alpha virt. eigenvalues -- 2.96665 3.03441 3.07407 3.13285 3.16135 Alpha virt. eigenvalues -- 3.32568 3.33827 3.57576 4.10040 4.22545 Alpha virt. eigenvalues -- 4.25949 4.27485 4.35282 4.46952 4.50292 Alpha virt. eigenvalues -- 4.64304 4.65328 4.87268 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.87911 -18.87905 -10.07883 -10.06977 -10.06278 1 1 C 1S 0.00000 0.00000 0.99290 0.00006 -0.00749 2 2S 0.00001 0.00001 0.05006 -0.00005 -0.00047 3 2PX -0.00001 -0.00002 0.00010 0.00003 0.00031 4 2PY -0.00001 0.00000 -0.00003 0.00001 -0.00005 5 2PZ 0.00000 0.00000 0.00002 -0.00001 0.00006 6 3S 0.00005 0.00010 -0.01767 -0.00013 0.00264 7 3PX -0.00000 -0.00000 0.00114 0.00000 -0.00145 8 3PY -0.00007 0.00012 0.00002 -0.00005 0.00038 9 3PZ -0.00002 -0.00003 -0.00003 0.00004 -0.00033 10 4XX 0.00001 0.00001 -0.00923 -0.00001 -0.00047 11 4YY 0.00000 0.00001 -0.00909 -0.00002 -0.00005 12 4ZZ 0.00001 0.00001 -0.00908 -0.00003 0.00003 13 4XY 0.00001 -0.00001 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4XZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 154 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 155 13 H 1S 0.00010 0.00003 0.00001 -0.00011 -0.00008 156 2S -0.00058 -0.00004 0.00031 -0.00020 -0.00048 157 14 H 1S 0.00004 -0.00000 -0.00008 0.00001 -0.00001 158 2S 0.00010 -0.00010 -0.00003 0.00037 0.00043 159 15 H 1S 0.00000 -0.00000 -0.00003 -0.00001 -0.00010 160 2S 0.00000 -0.00008 0.00269 0.00005 -0.00029 161 16 H 1S 0.00000 0.00000 -0.00002 -0.00001 -0.00017 162 2S 0.00001 0.00002 0.00278 -0.00004 0.00055 163 17 H 1S 0.00000 0.00000 -0.00001 -0.00001 -0.00012 164 2S -0.00003 0.00001 0.00270 0.00001 0.00014 6 7 8 9 10 O O O O O Eigenvalues -- -10.04973 -10.04929 -10.03408 -10.03363 -10.02179 1 1 C 1S 0.00013 0.00012 -0.00001 -0.00001 -0.00000 2 2S -0.00013 -0.00010 -0.00008 -0.00007 -0.00002 3 2PX -0.00004 -0.00003 0.00003 0.00003 -0.00004 4 2PY -0.00002 0.00002 0.00001 0.00000 -0.00000 5 2PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 6 3S 0.00150 0.00132 -0.00027 -0.00031 0.00086 7 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0.00000 -0.00000 -0.00000 0.00000 163 17 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 164 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 136 137 138 139 140 136 4ZZ 0.00036 137 4XY -0.00000 0.00116 138 4XZ 0.00000 0.00000 0.00043 139 4YZ 0.00000 -0.00000 0.00000 0.00130 140 12 O 1S -0.00000 -0.00000 -0.00000 -0.00000 2.07782 141 2S 0.00000 0.00000 -0.00000 0.00000 -0.04145 142 2PX -0.00000 0.00000 0.00000 -0.00000 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 145 3S 0.00002 -0.00000 0.00000 -0.00000 -0.04142 146 3PX -0.00000 0.00001 -0.00000 -0.00000 0.00000 147 3PY 0.00006 -0.00000 0.00000 -0.00000 0.00000 148 3PZ -0.00000 -0.00000 0.00000 -0.00012 0.00000 149 4XX -0.00000 -0.00000 0.00000 0.00000 -0.00036 150 4YY -0.00000 -0.00000 -0.00000 0.00000 -0.00036 151 4ZZ -0.00000 0.00000 0.00000 -0.00000 -0.00042 152 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 153 4XZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 155 13 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 156 2S -0.00004 -0.00001 0.00000 -0.00000 -0.00000 157 14 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 158 2S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 159 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 141 142 143 144 145 141 2S 0.48651 142 2PX 0.00000 0.74791 143 2PY 0.00000 0.00000 0.60993 144 2PZ 0.00000 0.00000 -0.00000 0.62735 145 3S 0.45049 0.00000 0.00000 0.00000 0.79422 146 3PX 0.00000 0.26146 0.00000 0.00000 0.00000 147 3PY 0.00000 0.00000 0.19380 -0.00000 0.00000 148 3PZ 0.00000 0.00000 -0.00000 0.23104 0.00000 149 4XX -0.00664 0.00000 0.00000 0.00000 -0.01223 150 4YY -0.00603 0.00000 0.00000 0.00000 -0.01538 151 4ZZ -0.00482 0.00000 0.00000 0.00000 -0.00729 152 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 154 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 155 13 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 156 2S 0.00000 0.00000 0.00001 0.00000 0.00010 157 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 159 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 162 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 164 2S -0.00000 0.00000 0.00000 -0.00000 -0.00000 146 147 148 149 150 146 3PX 0.36652 147 3PY 0.00000 0.25330 148 3PZ -0.00000 -0.00000 0.34252 149 4XX 0.00000 0.00000 0.00000 0.00120 150 4YY 0.00000 0.00000 0.00000 0.00001 0.00268 151 4ZZ 0.00000 0.00000 0.00000 0.00009 0.00006 152 4XY 0.00000 0.00000 0.00000 -0.00000 -0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 154 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 155 13 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 156 2S 0.00003 0.00030 0.00000 -0.00000 0.00000 157 14 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 158 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 159 15 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 160 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 161 16 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 162 2S -0.00000 0.00000 -0.00000 0.00000 0.00000 163 17 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 -0.00000 0.00000 0.00000 151 152 153 154 155 151 4ZZ 0.00036 152 4XY 0.00000 0.00116 153 4XZ 0.00000 0.00000 0.00044 154 4YZ 0.00000 0.00000 -0.00000 0.00130 155 13 H 1S -0.00000 0.00000 0.00000 -0.00000 0.21425 156 2S -0.00000 0.00000 -0.00000 0.00000 0.10809 157 14 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00001 158 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00079 159 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 164 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 156 157 158 159 160 156 2S 0.17816 157 14 H 1S -0.00069 0.21894 158 2S -0.00359 0.13023 0.21002 159 15 H 1S 0.00000 0.00000 0.00000 0.21276 160 2S 0.00000 0.00001 0.00003 0.11293 0.15770 161 16 H 1S -0.00000 -0.00000 0.00009 -0.00043 -0.00664 162 2S 0.00000 0.00005 0.00106 -0.00700 -0.02008 163 17 H 1S -0.00000 -0.00000 0.00034 -0.00042 -0.00612 164 2S -0.00000 0.00027 0.00379 -0.00632 -0.01703 161 162 163 164 161 16 H 1S 0.21276 162 2S 0.11603 0.16719 163 17 H 1S -0.00045 -0.00753 0.21270 164 2S -0.00734 -0.02400 0.11445 0.16246 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.67809 3 2PX 0.70725 4 2PY 0.71245 5 2PZ 0.70642 6 3S 0.63287 7 3PX 0.34982 8 3PY 0.36116 9 3PZ 0.35471 10 4XX -0.00121 11 4YY 0.00481 12 4ZZ 0.00406 13 4XY 0.00736 14 4XZ 0.00842 15 4YZ 0.00596 16 2 C 1S 1.99190 17 2S 0.70920 18 2PX 0.71761 19 2PY 0.76772 20 2PZ 0.58589 21 3S 0.45146 22 3PX 0.08101 23 3PY 0.10053 24 3PZ 0.40803 25 4XX 0.00268 26 4YY 0.00074 27 4ZZ -0.02334 28 4XY 0.01353 29 4XZ 0.00486 30 4YZ 0.00675 31 3 C 1S 1.99191 32 2S 0.70437 33 2PX 0.76139 34 2PY 0.73106 35 2PZ 0.58463 36 3S 0.53940 37 3PX 0.20629 38 3PY 0.19485 39 3PZ 0.46755 40 4XX 0.00274 41 4YY 0.00816 42 4ZZ -0.02463 43 4XY 0.01450 44 4XZ 0.00525 45 4YZ 0.00291 46 4 C 1S 1.99195 47 2S 0.71066 48 2PX 0.76048 49 2PY 0.76651 50 2PZ 0.54606 51 3S 0.54974 52 3PX 0.14588 53 3PY 0.28077 54 3PZ 0.42362 55 4XX 0.00297 56 4YY 0.00840 57 4ZZ -0.02422 58 4XY 0.01383 59 4XZ 0.00515 60 4YZ 0.00278 61 5 C 1S 1.99205 62 2S 0.71920 63 2PX 0.77011 64 2PY 0.75576 65 2PZ 0.52514 66 3S 0.55238 67 3PX 0.19003 68 3PY 0.04182 69 3PZ 0.37771 70 4XX 0.00327 71 4YY -0.00090 72 4ZZ -0.02201 73 4XY 0.01407 74 4XZ 0.00468 75 4YZ 0.00521 76 6 C 1S 1.99195 77 2S 0.71047 78 2PX 0.75973 79 2PY 0.76673 80 2PZ 0.54738 81 3S 0.54915 82 3PX 0.14625 83 3PY 0.28023 84 3PZ 0.42400 85 4XX 0.00295 86 4YY 0.00845 87 4ZZ -0.02421 88 4XY 0.01377 89 4XZ 0.00507 90 4YZ 0.00280 91 7 C 1S 1.99192 92 2S 0.70545 93 2PX 0.76208 94 2PY 0.73039 95 2PZ 0.58256 96 3S 0.53361 97 3PX 0.20747 98 3PY 0.19970 99 3PZ 0.47062 100 4XX 0.00262 101 4YY 0.00816 102 4ZZ -0.02461 103 4XY 0.01456 104 4XZ 0.00531 105 4YZ 0.00292 106 8 H 1S 0.53750 107 2S 0.39160 108 9 H 1S 0.52729 109 2S 0.34974 110 10 C 1S 1.99207 111 2S 0.71393 112 2PX 0.67930 113 2PY 0.73126 114 2PZ 0.51534 115 3S 0.28205 116 3PX 0.17270 117 3PY 0.01105 118 3PZ 0.32838 119 4XX 0.00677 120 4YY 0.02682 121 4ZZ -0.03047 122 4XY 0.04106 123 4XZ 0.00478 124 4YZ 0.03048 125 11 O 1S 1.99242 126 2S 0.88832 127 2PX 1.06019 128 2PY 0.92151 129 2PZ 0.90198 130 3S 1.03950 131 3PX 0.66689 132 3PY 0.52391 133 3PZ 0.64805 134 4XX -0.01362 135 4YY -0.00405 136 4ZZ -0.01201 137 4XY 0.00675 138 4XZ 0.00168 139 4YZ 0.00604 140 12 O 1S 1.99241 141 2S 0.88831 142 2PX 1.05967 143 2PY 0.92192 144 2PZ 0.90215 145 3S 1.03948 146 3PX 0.66635 147 3PY 0.52440 148 3PZ 0.64802 149 4XX -0.01360 150 4YY -0.00409 151 4ZZ -0.01201 152 4XY 0.00676 153 4XZ 0.00170 154 4YZ 0.00603 155 13 H 1S 0.52730 156 2S 0.34938 157 14 H 1S 0.53715 158 2S 0.39233 159 15 H 1S 0.52840 160 2S 0.34159 161 16 H 1S 0.52644 162 2S 0.33876 163 17 H 1S 0.52746 164 2S 0.34087 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.259945 0.338794 -0.072609 0.006807 0.000094 0.007631 2 C 0.338794 4.646983 0.539264 -0.019759 -0.029539 -0.023946 3 C -0.072609 0.539264 5.098784 0.425175 -0.031928 -0.051488 4 C 0.006807 -0.019759 0.425175 5.159829 0.484720 -0.096535 5 C 0.000094 -0.029539 -0.031928 0.484720 5.218630 0.488004 6 C 0.007631 -0.023946 -0.051488 -0.096535 0.488004 5.166642 7 C -0.061267 0.553486 -0.026588 -0.050479 -0.032252 0.421170 8 H -0.013051 -0.052557 0.007055 0.000528 0.003724 -0.048052 9 H -0.000170 0.003564 0.000692 0.007485 -0.039617 0.326549 10 C 0.000003 -0.000066 0.005366 -0.022543 0.191629 -0.022826 11 O 0.000000 -0.000023 0.001273 0.003732 -0.144703 0.005794 12 O 0.000000 -0.000022 -0.000047 0.005688 -0.145004 0.004043 13 H -0.000163 0.003393 -0.048751 0.326724 -0.039196 0.007528 14 H -0.010628 -0.059215 0.345136 -0.046536 0.003862 0.000602 15 H 0.356279 -0.027121 0.003498 -0.000137 0.000021 -0.000115 16 H 0.355538 -0.027462 -0.002000 -0.000091 0.000045 -0.000142 17 H 0.356867 -0.027209 -0.002439 -0.000050 0.000029 -0.000150 7 8 9 10 11 12 1 C -0.061267 -0.013051 -0.000170 0.000003 0.000000 0.000000 2 C 0.553486 -0.052557 0.003564 -0.000066 -0.000023 -0.000022 3 C -0.026588 0.007055 0.000692 0.005366 0.001273 -0.000047 4 C -0.050479 0.000528 0.007485 -0.022543 0.003732 0.005688 5 C -0.032252 0.003724 -0.039617 0.191629 -0.144703 -0.145004 6 C 0.421170 -0.048052 0.326549 -0.022826 0.005794 0.004043 7 C 5.084307 0.340806 -0.048588 0.005371 -0.000048 0.001281 8 H 0.340806 0.687423 -0.005005 -0.000052 0.000001 0.000007 9 H -0.048588 -0.005005 0.609215 -0.005775 0.000454 0.028440 10 C 0.005371 -0.000052 -0.005775 4.342983 0.508119 0.509099 11 O -0.000048 0.000001 0.000454 0.508119 8.315194 -0.090723 12 O 0.001281 0.000007 0.028440 0.509099 -0.090723 8.314313 13 H 0.000678 0.000027 -0.000251 -0.005759 0.028493 0.000452 14 H 0.006525 -0.000213 0.000027 -0.000055 0.000008 0.000001 15 H -0.002831 0.008069 -0.000005 0.000000 0.000000 0.000000 16 H -0.000752 0.000317 0.000002 -0.000000 -0.000000 -0.000000 17 H 0.001952 0.000075 0.000003 0.000000 0.000000 0.000000 13 14 15 16 17 1 C -0.000163 -0.010628 0.356279 0.355538 0.356867 2 C 0.003393 -0.059215 -0.027121 -0.027462 -0.027209 3 C -0.048751 0.345136 0.003498 -0.002000 -0.002439 4 C 0.326724 -0.046536 -0.000137 -0.000091 -0.000050 5 C -0.039196 0.003862 0.000021 0.000045 0.000029 6 C 0.007528 0.000602 -0.000115 -0.000142 -0.000150 7 C 0.000678 0.006525 -0.002831 -0.000752 0.001952 8 H 0.000027 -0.000213 0.008069 0.000317 0.000075 9 H -0.000251 0.000027 -0.000005 0.000002 0.000003 10 C -0.005759 -0.000055 0.000000 -0.000000 0.000000 11 O 0.028493 0.000008 0.000000 -0.000000 0.000000 12 O 0.000452 0.000001 0.000000 -0.000000 0.000000 13 H 0.608590 -0.005088 0.000003 0.000001 -0.000003 14 H -0.005088 0.689427 0.000039 0.001195 0.004398 15 H 0.000003 0.000039 0.596319 -0.034143 -0.029879 16 H 0.000001 0.001195 -0.034143 0.612013 -0.039323 17 H -0.000003 0.004398 -0.029879 -0.039323 0.604063 Mulliken charges: 1 1 C -0.524071 2 C 0.181435 3 C -0.190394 4 C -0.184559 5 C 0.071479 6 C -0.184709 7 C -0.192769 8 H 0.070897 9 H 0.122978 10 C 0.494505 11 O -0.627571 12 O -0.627530 13 H 0.123322 14 H 0.070516 15 H 0.130004 16 H 0.134802 17 H 0.131665 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.127600 2 C 0.181435 3 C -0.119878 4 C -0.061238 5 C 0.071479 6 C -0.061731 7 C -0.121873 10 C 0.494505 11 O -0.627571 12 O -0.627530 Electronic spatial extent (au): = 1678.8978 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 10.4993 Y= -0.0145 Z= 0.0027 Tot= 10.4993 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.1901 YY= -65.3361 ZZ= -60.6148 XY= -0.0460 XZ= 0.0978 YZ= -0.0125 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.4764 YY= 9.3775 ZZ= 14.0989 XY= -0.0460 XZ= 0.0978 YZ= -0.0125 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 85.9504 YYY= 0.2281 ZZZ= 0.4218 XYY= 16.2099 XXY= -0.1180 XXZ= -0.1411 XZZ= -9.0220 YZZ= -0.2782 YYZ= -0.3415 XYZ= 0.0391 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2111.4225 YYYY= -417.8381 ZZZZ= -65.9928 XXXY= -0.1831 XXXZ= 0.2685 YYYX= 0.8899 YYYZ= -0.0156 ZZZX= 1.2802 ZZZY= 0.0005 XXYY= -417.6997 XXZZ= -296.6222 YYZZ= -85.2447 XXYZ= -0.0425 YYXZ= -1.1546 ZZXY= -1.0747 N-N= 4.694414180964D+02 E-N=-2.023068207619D+03 KE= 4.554195634237D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.879111 29.026932 2 O -18.879055 29.027323 3 O -10.078829 15.882389 4 O -10.069774 15.888607 5 O -10.062781 15.881601 6 O -10.049733 15.880677 7 O -10.049288 15.880612 8 O -10.034084 15.880260 9 O -10.033630 15.880182 10 O -10.021792 15.881479 11 O -0.810579 2.486170 12 O -0.726275 2.796475 13 O -0.709843 1.484032 14 O -0.633753 1.471858 15 O -0.596136 1.593561 16 O -0.553862 1.570729 17 O -0.457783 1.432387 18 O -0.441852 1.521882 19 O -0.373806 1.200327 20 O -0.322547 1.197462 21 O -0.320010 1.493226 22 O -0.308830 0.933595 23 O -0.285100 1.522916 24 O -0.272519 1.224856 25 O -0.265017 1.302793 26 O -0.241530 1.947338 27 O -0.220184 1.025622 28 O -0.199733 1.794491 29 O -0.196765 1.802405 30 O -0.178891 1.433510 31 O -0.175709 1.965930 32 O -0.106302 1.109101 33 O -0.087464 1.285498 34 O -0.037689 2.310756 35 O -0.032420 2.263048 36 O -0.024131 2.429749 37 V 0.135942 1.422396 38 V 0.144729 1.346842 39 V 0.209812 0.949307 40 V 0.239555 1.103011 41 V 0.249975 1.311888 42 V 0.255977 1.132789 43 V 0.285403 1.021718 44 V 0.293042 1.456290 45 V 0.323679 1.136376 46 V 0.344464 1.224540 47 V 0.352528 1.611621 48 V 0.354698 1.983614 49 V 0.425606 2.088721 50 V 0.463700 1.607578 51 V 0.465824 1.550295 52 V 0.476664 1.855506 53 V 0.500226 2.186780 54 V 0.550342 2.159015 55 V 0.566547 1.806586 56 V 0.634110 2.100335 57 V 0.641725 1.994211 58 V 0.650088 2.189016 59 V 0.687483 1.946488 60 V 0.706752 1.727525 61 V 0.717942 2.563278 62 V 0.723184 2.481452 63 V 0.736709 2.074627 64 V 0.737917 2.273808 65 V 0.758947 2.003660 66 V 0.767391 1.892566 67 V 0.797385 2.237857 68 V 0.804828 2.660398 69 V 0.817808 2.283931 70 V 0.840375 2.222949 71 V 0.855205 2.166579 72 V 0.866622 2.273856 73 V 0.873912 2.421389 74 V 0.886455 3.156690 75 V 0.938692 2.530622 76 V 0.939863 2.339180 77 V 0.961383 2.871307 78 V 0.973296 2.715105 79 V 0.984042 2.566657 80 V 0.999831 2.500827 81 V 1.004434 2.542591 82 V 1.016701 2.462390 83 V 1.050708 2.617981 84 V 1.067455 2.803774 85 V 1.102895 2.731330 86 V 1.129801 2.707813 87 V 1.138964 2.350020 88 V 1.145616 2.633553 89 V 1.187787 3.553228 90 V 1.232713 2.252349 91 V 1.253574 2.502202 92 V 1.282397 2.417227 93 V 1.289595 3.429235 94 V 1.306080 2.649287 95 V 1.326507 2.500437 96 V 1.388166 3.129207 97 V 1.405132 2.401845 98 V 1.460744 2.988234 99 V 1.476142 2.711030 100 V 1.505493 2.486017 101 V 1.536453 2.722405 102 V 1.543866 2.537499 103 V 1.599814 2.577481 104 V 1.601354 2.626764 105 V 1.620430 2.777808 106 V 1.626194 2.644498 107 V 1.659939 2.684407 108 V 1.684814 2.692928 109 V 1.748828 2.782030 110 V 1.878768 3.132765 111 V 1.930161 2.940490 112 V 1.933161 2.967703 113 V 1.947495 3.147127 114 V 1.964734 3.182053 115 V 2.000867 3.033364 116 V 2.017162 3.030229 117 V 2.026691 3.034364 118 V 2.051309 3.164252 119 V 2.061674 2.827150 120 V 2.101097 3.569146 121 V 2.126219 3.495873 122 V 2.150825 3.110215 123 V 2.155930 3.450246 124 V 2.173869 3.537838 125 V 2.187451 3.449903 126 V 2.253680 3.414139 127 V 2.265926 3.362271 128 V 2.282284 3.369728 129 V 2.292072 3.388429 130 V 2.309575 3.474643 131 V 2.335827 3.575228 132 V 2.404793 3.500543 133 V 2.424964 3.596031 134 V 2.447153 3.808764 135 V 2.459344 3.569802 136 V 2.476278 3.669202 137 V 2.521529 3.793214 138 V 2.544601 3.686898 139 V 2.694152 3.715218 140 V 2.700084 4.141125 141 V 2.757194 4.366734 142 V 2.789568 3.915587 143 V 2.810041 4.309517 144 V 2.877152 4.397250 145 V 2.924249 4.523533 146 V 2.955820 3.969164 147 V 2.966650 4.627340 148 V 3.034412 4.445014 149 V 3.074074 4.859972 150 V 3.132848 4.698025 151 V 3.161349 5.007855 152 V 3.325679 4.997626 153 V 3.338270 5.053605 154 V 3.575762 5.305239 155 V 4.100399 10.191719 156 V 4.225454 10.203543 157 V 4.259494 10.194534 158 V 4.274848 10.286612 159 V 4.352816 10.239949 160 V 4.469525 10.236673 161 V 4.502919 10.330025 162 V 4.643035 10.262964 163 V 4.653282 11.750067 164 V 4.872684 10.438691 Total kinetic energy from orbitals= 4.554195634237D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/515596/Gau-20950.EIn" output file "/scratch/webmo-13362/515596/Gau-20950.EOu" message file "/scratch/webmo-13362/515596/Gau-20950.EMs" fchk file "/scratch/webmo-13362/515596/Gau-20950.EFC" mat. el file "/scratch/webmo-13362/515596/Gau-20950.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/515596/Gau-20950.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 54 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 54 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 54 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 138 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 138 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 138 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 162 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 17 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 34 to matrix element file. Write BOND TYPES from file 0 offset 0 length 34 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 17 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 17 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 17 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 17 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 17 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 68 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 17 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 17 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 17 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 17 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 17 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 17 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 17 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 51 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 51 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 13530 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 13530 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 13530 length 13530 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 13530 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 26896 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 40590 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 164 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 26896 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 13530 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 13530 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 13530 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 13530 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: C8H7O2(-1) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.07879 2 C 1 s Val( 2s) 1.09950 -0.07476 3 C 1 s Ryd( 3s) 0.00012 1.46355 4 C 1 s Ryd( 4s) 0.00002 4.28262 5 C 1 px Val( 2p) 1.10754 0.05192 6 C 1 px Ryd( 3p) 0.00051 0.62454 7 C 1 py Val( 2p) 1.23597 0.02059 8 C 1 py Ryd( 3p) 0.00244 0.77614 9 C 1 pz Val( 2p) 1.23046 0.02059 10 C 1 pz Ryd( 3p) 0.00012 0.74687 11 C 1 dxy Ryd( 3d) 0.00071 2.19752 12 C 1 dxz Ryd( 3d) 0.00090 2.03631 13 C 1 dyz Ryd( 3d) 0.00087 2.13487 14 C 1 dx2y2 Ryd( 3d) 0.00087 2.29746 15 C 1 dz2 Ryd( 3d) 0.00088 2.19715 16 C 2 s Cor( 1s) 2.00000 -10.06274 17 C 2 s Val( 2s) 0.88620 0.06989 18 C 2 s Ryd( 3s) 0.00031 1.18598 19 C 2 s Ryd( 4s) 0.00007 4.39762 20 C 2 px Val( 2p) 1.04150 0.12325 21 C 2 px Ryd( 3p) 0.00398 1.31854 22 C 2 py Val( 2p) 1.09387 0.13248 23 C 2 py Ryd( 3p) 0.00375 1.02917 24 C 2 pz Val( 2p) 1.03220 0.03783 25 C 2 pz Ryd( 3p) 0.00204 0.82039 26 C 2 dxy Ryd( 3d) 0.00083 2.59872 27 C 2 dxz Ryd( 3d) 0.00041 2.04284 28 C 2 dyz Ryd( 3d) 0.00061 2.07390 29 C 2 dx2y2 Ryd( 3d) 0.00074 2.53260 30 C 2 dz2 Ryd( 3d) 0.00052 2.41705 31 C 3 s Cor( 1s) 2.00000 -10.04926 32 C 3 s Val( 2s) 0.95330 0.05892 33 C 3 s Ryd( 3s) 0.00048 1.35335 34 C 3 s Ryd( 4s) 0.00008 4.22512 35 C 3 px Val( 2p) 1.10372 0.13263 36 C 3 px Ryd( 3p) 0.00359 0.97997 37 C 3 py Val( 2p) 1.14221 0.10986 38 C 3 py Ryd( 3p) 0.00411 1.15912 39 C 3 pz Val( 2p) 1.04407 0.03388 40 C 3 pz Ryd( 3p) 0.00071 0.76280 41 C 3 dxy Ryd( 3d) 0.00106 2.50266 42 C 3 dxz Ryd( 3d) 0.00050 2.05442 43 C 3 dyz Ryd( 3d) 0.00033 1.98401 44 C 3 dx2y2 Ryd( 3d) 0.00081 2.54561 45 C 3 dz2 Ryd( 3d) 0.00071 2.40754 46 C 4 s Cor( 1s) 2.00000 -10.03406 47 C 4 s Val( 2s) 0.96433 0.07370 48 C 4 s Ryd( 3s) 0.00066 1.32950 49 C 4 s Ryd( 4s) 0.00008 4.28774 50 C 4 px Val( 2p) 1.08540 0.15677 51 C 4 px Ryd( 3p) 0.00463 1.07746 52 C 4 py Val( 2p) 1.18330 0.12256 53 C 4 py Ryd( 3p) 0.00555 1.15174 54 C 4 pz Val( 2p) 0.96906 0.05381 55 C 4 pz Ryd( 3p) 0.00072 0.77901 56 C 4 dxy Ryd( 3d) 0.00101 2.53076 57 C 4 dxz Ryd( 3d) 0.00049 2.06242 58 C 4 dyz Ryd( 3d) 0.00037 1.99575 59 C 4 dx2y2 Ryd( 3d) 0.00090 2.55900 60 C 4 dz2 Ryd( 3d) 0.00071 2.41716 61 C 5 s Cor( 1s) 2.00000 -10.02177 62 C 5 s Val( 2s) 0.95924 0.08854 63 C 5 s Ryd( 3s) 0.00203 1.24781 64 C 5 s Ryd( 4s) 0.00006 4.44241 65 C 5 px Val( 2p) 1.14399 0.13894 66 C 5 px Ryd( 3p) 0.00668 1.45780 67 C 5 py Val( 2p) 1.06097 0.17876 68 C 5 py Ryd( 3p) 0.00763 1.26497 69 C 5 pz Val( 2p) 0.93747 0.07527 70 C 5 pz Ryd( 3p) 0.00024 0.86815 71 C 5 dxy Ryd( 3d) 0.00105 2.69902 72 C 5 dxz Ryd( 3d) 0.00059 2.05777 73 C 5 dyz Ryd( 3d) 0.00046 2.11739 74 C 5 dx2y2 Ryd( 3d) 0.00073 2.58247 75 C 5 dz2 Ryd( 3d) 0.00046 2.46771 76 C 6 s Cor( 1s) 2.00000 -10.03360 77 C 6 s Val( 2s) 0.96392 0.07410 78 C 6 s Ryd( 3s) 0.00065 1.33005 79 C 6 s Ryd( 4s) 0.00008 4.28484 80 C 6 px Val( 2p) 1.08479 0.15683 81 C 6 px Ryd( 3p) 0.00463 1.07693 82 C 6 py Val( 2p) 1.18369 0.12286 83 C 6 py Ryd( 3p) 0.00557 1.15238 84 C 6 pz Val( 2p) 0.97121 0.05401 85 C 6 pz Ryd( 3p) 0.00075 0.77919 86 C 6 dxy Ryd( 3d) 0.00101 2.53087 87 C 6 dxz Ryd( 3d) 0.00047 2.06143 88 C 6 dyz Ryd( 3d) 0.00038 1.99685 89 C 6 dx2y2 Ryd( 3d) 0.00091 2.55821 90 C 6 dz2 Ryd( 3d) 0.00071 2.41630 91 C 7 s Cor( 1s) 2.00000 -10.04970 92 C 7 s Val( 2s) 0.95396 0.05857 93 C 7 s Ryd( 3s) 0.00046 1.37381 94 C 7 s Ryd( 4s) 0.00008 4.20446 95 C 7 px Val( 2p) 1.10365 0.13238 96 C 7 px Ryd( 3p) 0.00353 0.97834 97 C 7 py Val( 2p) 1.14146 0.11033 98 C 7 py Ryd( 3p) 0.00414 1.15866 99 C 7 pz Val( 2p) 1.04398 0.03383 100 C 7 pz Ryd( 3p) 0.00073 0.75963 101 C 7 dxy Ryd( 3d) 0.00106 2.50561 102 C 7 dxz Ryd( 3d) 0.00051 2.05379 103 C 7 dyz Ryd( 3d) 0.00034 1.98317 104 C 7 dx2y2 Ryd( 3d) 0.00081 2.54008 105 C 7 dz2 Ryd( 3d) 0.00071 2.40806 106 H 8 s Val( 1s) 0.79104 0.21456 107 H 8 s Ryd( 2s) 0.00140 0.71286 108 H 9 s Val( 1s) 0.75006 0.27265 109 H 9 s Ryd( 2s) 0.00305 0.76712 110 C 10 s Cor( 1s) 2.00000 -10.06975 111 C 10 s Val( 2s) 0.75022 0.15623 112 C 10 s Ryd( 3s) 0.00389 2.01668 113 C 10 s Ryd( 4s) 0.00033 2.98299 114 C 10 px Val( 2p) 0.86600 0.22846 115 C 10 px Ryd( 3p) 0.01179 0.89926 116 C 10 py Val( 2p) 0.73103 0.32235 117 C 10 py Ryd( 3p) 0.02740 1.06764 118 C 10 pz Val( 2p) 0.82701 0.11610 119 C 10 pz Ryd( 3p) 0.00212 0.79791 120 C 10 dxy Ryd( 3d) 0.00344 2.74433 121 C 10 dxz Ryd( 3d) 0.00046 2.14938 122 C 10 dyz Ryd( 3d) 0.00361 2.43198 123 C 10 dx2y2 Ryd( 3d) 0.00389 2.84408 124 C 10 dz2 Ryd( 3d) 0.00031 2.59237 125 O 11 s Cor( 1s) 2.00000 -18.87906 126 O 11 s Val( 2s) 1.72479 -0.43543 127 O 11 s Ryd( 3s) 0.00050 2.18754 128 O 11 s Ryd( 4s) 0.00010 3.73859 129 O 11 px Val( 2p) 1.82471 -0.01539 130 O 11 px Ryd( 3p) 0.00081 1.47306 131 O 11 py Val( 2p) 1.62836 -0.02617 132 O 11 py Ryd( 3p) 0.00052 1.57347 133 O 11 pz Val( 2p) 1.57662 -0.00671 134 O 11 pz Ryd( 3p) 0.00094 1.25068 135 O 11 dxy Ryd( 3d) 0.00302 2.54390 136 O 11 dxz Ryd( 3d) 0.00078 2.09071 137 O 11 dyz Ryd( 3d) 0.00236 2.21325 138 O 11 dx2y2 Ryd( 3d) 0.00308 2.49147 139 O 11 dz2 Ryd( 3d) 0.00093 2.30575 140 O 12 s Cor( 1s) 2.00000 -18.87900 141 O 12 s Val( 2s) 1.72470 -0.43530 142 O 12 s Ryd( 3s) 0.00050 2.18771 143 O 12 s Ryd( 4s) 0.00010 3.73944 144 O 12 px Val( 2p) 1.82394 -0.01535 145 O 12 px Ryd( 3p) 0.00080 1.47334 146 O 12 py Val( 2p) 1.62894 -0.02610 147 O 12 py Ryd( 3p) 0.00052 1.57314 148 O 12 pz Val( 2p) 1.57679 -0.00665 149 O 12 pz Ryd( 3p) 0.00094 1.25072 150 O 12 dxy Ryd( 3d) 0.00303 2.54541 151 O 12 dxz Ryd( 3d) 0.00079 2.09110 152 O 12 dyz Ryd( 3d) 0.00235 2.21302 153 O 12 dx2y2 Ryd( 3d) 0.00307 2.49013 154 O 12 dz2 Ryd( 3d) 0.00093 2.30561 155 H 13 s Val( 1s) 0.74996 0.27266 156 H 13 s Ryd( 2s) 0.00305 0.76719 157 H 14 s Val( 1s) 0.79097 0.21406 158 H 14 s Ryd( 2s) 0.00140 0.70705 159 H 15 s Val( 1s) 0.77521 0.19090 160 H 15 s Ryd( 2s) 0.00108 0.76840 161 H 16 s Val( 1s) 0.77321 0.18768 162 H 16 s Ryd( 2s) 0.00134 0.75848 163 H 17 s Val( 1s) 0.77400 0.18921 164 H 17 s Ryd( 2s) 0.00121 0.76239 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.68090 1.99999 4.67347 0.00744 6.68090 C 2 -0.06704 2.00000 4.05378 0.01326 6.06704 C 3 -0.25569 2.00000 4.24330 0.01239 6.25569 C 4 -0.21722 2.00000 4.20209 0.01513 6.21722 C 5 -0.12160 2.00000 4.10167 0.01994 6.12160 C 6 -0.21874 2.00000 4.20360 0.01514 6.21874 C 7 -0.25541 2.00000 4.24305 0.01237 6.25541 H 8 0.20756 0.00000 0.79104 0.00140 0.79244 H 9 0.24689 0.00000 0.75006 0.00305 0.75311 C 10 0.76850 2.00000 3.17426 0.05724 5.23150 O 11 -0.76751 2.00000 6.75448 0.01303 8.76751 O 12 -0.76740 2.00000 6.75437 0.01304 8.76740 H 13 0.24699 0.00000 0.74996 0.00305 0.75301 H 14 0.20763 0.00000 0.79097 0.00140 0.79237 H 15 0.22371 0.00000 0.77521 0.00108 0.77629 H 16 0.22545 0.00000 0.77321 0.00134 0.77455 H 17 0.22479 0.00000 0.77400 0.00121 0.77521 ==================================================================== * Total * -1.00000 19.99997 51.80852 0.19151 72.00000 Natural Population --------------------------------------------------------- Core 19.99997 ( 99.9998% of 20) Valence 51.80852 ( 99.6318% of 52) Natural Minimal Basis 71.80849 ( 99.7340% of 72) Natural Rydberg Basis 0.19151 ( 0.2660% of 72) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.10)2p( 3.57) C 2 [core]2s( 0.89)2p( 3.17)3p( 0.01) C 3 [core]2s( 0.95)2p( 3.29)3p( 0.01) C 4 [core]2s( 0.96)2p( 3.24)3p( 0.01) C 5 [core]2s( 0.96)2p( 3.14)3p( 0.01) C 6 [core]2s( 0.96)2p( 3.24)3p( 0.01) C 7 [core]2s( 0.95)2p( 3.29)3p( 0.01) H 8 1s( 0.79) H 9 1s( 0.75) C 10 [core]2s( 0.75)2p( 2.42)3p( 0.04)3d( 0.01) O 11 [core]2s( 1.72)2p( 5.03)3d( 0.01) O 12 [core]2s( 1.72)2p( 5.03)3d( 0.01) H 13 1s( 0.75) H 14 1s( 0.79) H 15 1s( 0.78) H 16 1s( 0.77) H 17 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 67.33902 4.66098 10 18 0 8 6 6 2 2 1.87 68.10960 3.89040 10 18 0 8 4 5 3 2 1.69 68.69548 3.30452 10 19 0 7 3 5 4 2 1.68 69.33764 2.66236 10 20 0 6 2 5 5 2 1.67 69.33764 2.66236 10 20 0 6 2 5 6 2 1.60 69.96915 2.03085 10 21 0 5 1 5 7 2 1.59 69.96915 2.03085 10 21 0 5 1 5 8 2 1.57 69.56952 2.43048 10 20 0 6 0 5 9 3 1.60 69.96915 2.03085 10 21 0 5 1 5 10 2 1.60 69.96915 2.03085 10 21 0 5 1 5 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 19.99997 (100.000% of 20) Valence Lewis 49.96918 ( 96.095% of 52) ================== ============================= Total Lewis 69.96915 ( 97.179% of 72) ----------------------------------------------------- Valence non-Lewis 1.89385 ( 2.630% of 72) Rydberg non-Lewis 0.13701 ( 0.190% of 72) ================== ============================= Total non-Lewis 2.03085 ( 2.821% of 72) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) 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) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) O 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) O 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.97763) LP ( 1) O 11 s( 60.98%)p 0.64( 38.99%)d 0.00( 0.03%) 0.0000 0.7809 0.0042 -0.0016 -0.2933 -0.0002 -0.5513 0.0016 0.0000 0.0000 -0.0124 0.0000 0.0000 0.0081 0.0096 12. (1.87745) LP ( 2) O 11 s( 0.08%)p99.99( 99.78%)d 1.77( 0.14%) 0.0000 0.0280 0.0039 -0.0030 0.8977 -0.0057 -0.4379 0.0014 -0.0031 0.0000 0.0219 -0.0001 -0.0001 0.0309 -0.0015 13. (1.57973) LP ( 3) O 11 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0008 0.0000 0.0000 0.0032 0.0000 -0.0005 0.0000 0.9990 0.0003 0.0001 0.0220 0.0385 0.0001 0.0000 14. (1.97764) LP ( 1) O 12 s( 60.97%)p 0.64( 39.00%)d 0.00( 0.03%) 0.0000 0.7808 0.0042 -0.0016 -0.2944 -0.0002 0.5508 -0.0016 0.0015 0.0000 0.0124 0.0000 -0.0001 0.0080 0.0096 15. (1.87722) LP ( 2) O 12 s( 0.08%)p99.99( 99.78%)d 1.81( 0.14%) 0.0000 0.0277 0.0039 -0.0030 0.8967 -0.0057 0.4400 -0.0015 -0.0021 0.0000 -0.0218 -0.0001 0.0000 0.0310 -0.0015 16. (1.98564) BD ( 1) C 1- C 2 ( 50.51%) 0.7107* C 1 s( 30.06%)p 2.32( 69.89%)d 0.00( 0.05%) 0.0000 0.5482 -0.0075 -0.0016 -0.8359 -0.0001 -0.0006 0.0011 -0.0112 -0.0016 -0.0001 0.0006 0.0000 0.0201 -0.0113 ( 49.49%) 0.7035* C 2 s( 30.71%)p 2.25( 69.24%)d 0.00( 0.05%) 0.0000 0.5542 -0.0007 0.0016 0.8321 -0.0048 -0.0008 0.0005 0.0076 0.0001 0.0000 0.0008 0.0000 0.0168 -0.0132 17. (1.99143) BD ( 1) C 1- H 15 ( 61.24%) 0.7826* C 1 s( 23.47%)p 3.26( 76.45%)d 0.00( 0.08%) 0.0000 0.4845 0.0016 0.0006 0.3199 0.0098 0.7818 -0.0082 -0.2253 -0.0003 0.0161 -0.0045 -0.0115 -0.0167 -0.0119 ( 38.76%) 0.6225* H 15 s(100.00%) 1.0000 0.0008 18. (1.98348) BD ( 1) C 1- H 16 ( 61.40%) 0.7836* C 1 s( 23.13%)p 3.32( 76.79%)d 0.00( 0.08%) 0.0000 0.4809 0.0024 0.0005 0.3046 0.0094 -0.1922 0.0027 0.7988 -0.0002 -0.0039 0.0161 -0.0101 0.0019 0.0212 ( 38.60%) 0.6213* H 16 s(100.00%) 1.0000 0.0022 19. (1.98804) BD ( 1) C 1- H 17 ( 61.32%) 0.7831* C 1 s( 23.33%)p 3.28( 76.59%)d 0.00( 0.08%) 0.0000 0.4830 0.0022 0.0005 0.3244 0.0095 -0.5921 0.0070 -0.5567 -0.0005 -0.0126 -0.0116 0.0216 -0.0081 0.0027 ( 38.68%) 0.6219* H 17 s(100.00%) 1.0000 0.0014 20. (1.97583) BD ( 1) C 2- C 3 ( 50.87%) 0.7133* C 2 s( 34.49%)p 1.90( 65.46%)d 0.00( 0.05%) 0.0000 0.5873 -0.0007 -0.0010 -0.3918 0.0101 -0.7077 -0.0147 0.0020 -0.0003 0.0154 0.0000 -0.0004 -0.0089 -0.0143 ( 49.13%) 0.7009* C 3 s( 35.56%)p 1.81( 64.38%)d 0.00( 0.06%) 0.0000 0.5963 -0.0059 -0.0023 0.4332 0.0240 0.6750 -0.0018 0.0015 -0.0008 0.0170 0.0001 0.0001 -0.0099 -0.0158 21. (1.97618) BD ( 1) C 2- C 7 ( 50.90%) 0.7134* C 2 s( 34.73%)p 1.88( 65.22%)d 0.00( 0.05%) 0.0000 0.5893 -0.0001 -0.0009 -0.3919 0.0101 0.7059 0.0154 0.0008 -0.0003 -0.0155 0.0000 0.0003 -0.0087 -0.0141 ( 49.10%) 0.7007* C 7 s( 35.65%)p 1.80( 64.29%)d 0.00( 0.06%) 0.0000 0.5970 -0.0061 -0.0023 0.4326 0.0250 -0.6746 0.0014 0.0018 -0.0008 -0.0171 0.0001 -0.0001 -0.0100 -0.0157 22. (1.69122) BD ( 2) C 2- C 7 ( 49.55%) 0.7039* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0059 0.0014 0.0002 0.0052 -0.0001 -0.0009 -0.0005 -0.9997 0.0127 -0.0001 0.0143 -0.0114 0.0002 0.0002 ( 50.45%) 0.7103* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0016 0.0000 0.0001 -0.0020 0.0010 -0.0025 0.0000 -0.9998 0.0097 0.0001 -0.0019 0.0187 -0.0001 0.0000 23. (1.98012) BD ( 1) C 3- C 4 ( 50.76%) 0.7125* C 3 s( 36.43%)p 1.74( 63.51%)d 0.00( 0.06%) 0.0000 0.6035 -0.0085 -0.0008 -0.7959 -0.0141 -0.0221 -0.0312 0.0032 0.0003 -0.0015 -0.0002 0.0000 0.0190 -0.0153 ( 49.24%) 0.7017* C 4 s( 35.55%)p 1.81( 64.38%)d 0.00( 0.07%) 0.0000 0.5961 -0.0134 -0.0001 0.8011 0.0164 -0.0234 -0.0347 -0.0023 -0.0002 0.0015 -0.0002 0.0000 0.0205 -0.0155 24. (1.68665) BD ( 2) C 3- C 4 ( 52.76%) 0.7264* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0011 -0.0004 0.0002 -0.0033 0.0007 0.0034 0.0003 -0.9997 0.0145 -0.0002 0.0157 -0.0088 0.0000 -0.0001 ( 47.24%) 0.6873* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0003 -0.0001 0.0000 -0.0026 0.0001 0.0031 -0.0001 -0.9997 0.0058 0.0000 -0.0194 -0.0105 -0.0001 0.0001 25. (1.98437) BD ( 1) C 3- H 14 ( 60.60%) 0.7784* C 3 s( 27.94%)p 2.58( 71.98%)d 0.00( 0.08%) 0.0000 0.5284 0.0118 0.0028 0.4211 -0.0129 -0.7364 0.0047 -0.0033 0.0001 -0.0203 -0.0001 0.0002 -0.0112 -0.0157 ( 39.40%) 0.6277* H 14 s(100.00%) 1.0000 0.0023 26. (1.97741) BD ( 1) C 4- C 5 ( 50.20%) 0.7085* C 4 s( 35.36%)p 1.83( 64.58%)d 0.00( 0.07%) 0.0000 0.5946 -0.0035 -0.0034 -0.4222 -0.0233 0.6833 -0.0033 0.0031 0.0000 -0.0164 -0.0001 0.0001 -0.0116 -0.0158 ( 49.80%) 0.7057* C 5 s( 34.29%)p 1.91( 65.65%)d 0.00( 0.06%) 0.0000 0.5854 -0.0152 -0.0011 0.3956 -0.0131 -0.7066 -0.0232 -0.0003 0.0001 -0.0183 -0.0001 0.0000 -0.0069 -0.0142 27. (1.98131) BD ( 1) C 4- H 13 ( 62.79%) 0.7924* C 4 s( 29.03%)p 2.44( 70.90%)d 0.00( 0.07%) 0.0000 0.5387 0.0126 0.0031 -0.4213 0.0013 -0.7289 0.0159 -0.0014 0.0001 0.0196 0.0000 0.0001 -0.0104 -0.0150 ( 37.21%) 0.6100* H 13 s(100.00%) 1.0000 0.0062 28. (1.97741) BD ( 1) C 5- C 6 ( 49.81%) 0.7058* C 5 s( 34.39%)p 1.91( 65.55%)d 0.00( 0.06%) 0.0000 0.5863 -0.0154 -0.0012 0.3947 -0.0130 0.7064 0.0234 0.0000 0.0000 0.0183 -0.0001 -0.0001 -0.0069 -0.0141 ( 50.19%) 0.7085* C 6 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.07%) 0.0000 0.5952 -0.0036 -0.0034 -0.4216 -0.0234 -0.6832 0.0031 0.0045 0.0000 0.0163 -0.0001 -0.0001 -0.0117 -0.0159 29. (1.60314) BD ( 2) C 5- C 6 ( 48.69%) 0.6978* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0010 -0.0001 0.0000 -0.0019 -0.0001 0.0002 0.0002 -0.9998 -0.0033 -0.0001 -0.0191 -0.0091 0.0000 0.0001 ( 51.31%) 0.7163* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0004 0.0000 0.0000 -0.0038 -0.0001 -0.0039 0.0001 -0.9997 0.0102 0.0000 -0.0026 0.0202 0.0000 -0.0001 30. (1.97945) BD ( 1) C 5- C 10 ( 56.99%) 0.7549* C 5 s( 31.34%)p 2.19( 68.63%)d 0.00( 0.04%) 0.0000 0.5595 0.0172 0.0024 -0.8280 0.0253 -0.0009 0.0001 0.0021 0.0000 0.0001 0.0000 0.0000 0.0160 -0.0099 ( 43.01%) 0.6558* C 10 s( 32.41%)p 2.08( 67.51%)d 0.00( 0.08%) 0.0000 0.5682 0.0339 -0.0084 0.8216 -0.0013 0.0009 0.0000 -0.0019 0.0000 0.0000 -0.0001 0.0000 0.0275 -0.0068 31. (1.98011) BD ( 1) C 6- C 7 ( 49.22%) 0.7016* C 6 s( 35.48%)p 1.82( 64.46%)d 0.00( 0.07%) 0.0000 0.5955 -0.0132 -0.0001 0.8016 0.0163 0.0237 0.0348 -0.0028 -0.0003 -0.0015 -0.0002 0.0000 0.0205 -0.0155 ( 50.78%) 0.7126* C 7 s( 36.32%)p 1.75( 63.62%)d 0.00( 0.06%) 0.0000 0.6026 -0.0081 -0.0008 -0.7966 -0.0145 0.0222 0.0313 0.0025 0.0003 0.0015 -0.0002 0.0000 0.0190 -0.0153 32. (1.98122) BD ( 1) C 6- H 9 ( 62.79%) 0.7924* C 6 s( 29.04%)p 2.44( 70.89%)d 0.00( 0.07%) 0.0000 0.5387 0.0126 0.0031 -0.4210 0.0012 0.7290 -0.0159 -0.0010 0.0001 -0.0195 0.0001 -0.0002 -0.0104 -0.0150 ( 37.21%) 0.6100* H 9 s(100.00%) 1.0000 0.0061 33. (1.98428) BD ( 1) C 7- H 8 ( 60.60%) 0.7785* C 7 s( 27.95%)p 2.57( 71.97%)d 0.00( 0.08%) 0.0000 0.5286 0.0116 0.0028 0.4203 -0.0128 0.7368 -0.0047 -0.0018 0.0001 0.0204 -0.0001 -0.0003 -0.0113 -0.0157 ( 39.40%) 0.6277* H 8 s(100.00%) 1.0000 0.0023 34. (1.99634) BD ( 1) C 10- O 11 ( 34.25%) 0.5852* C 10 s( 33.70%)p 1.96( 66.14%)d 0.00( 0.17%) 0.0000 0.5802 -0.0183 0.0065 -0.3990 -0.0485 -0.7053 -0.0485 -0.0003 0.0000 0.0293 0.0001 0.0001 -0.0253 -0.0126 ( 65.75%) 0.8109* O 11 s( 38.91%)p 1.56( 60.82%)d 0.01( 0.27%) 0.0000 0.6237 -0.0097 0.0026 0.3261 0.0029 0.7083 0.0124 -0.0012 0.0000 0.0359 0.0000 0.0000 -0.0288 -0.0236 35. (1.99634) BD ( 1) C 10- O 12 ( 34.25%) 0.5853* C 10 s( 33.71%)p 1.96( 66.13%)d 0.00( 0.17%) 0.0000 0.5802 -0.0184 0.0065 -0.4006 -0.0486 0.7044 0.0484 -0.0003 0.0003 -0.0294 0.0000 0.0000 -0.0252 -0.0126 ( 65.75%) 0.8108* O 12 s( 38.92%)p 1.56( 60.81%)d 0.01( 0.27%) 0.0000 0.6238 -0.0097 0.0026 0.3279 0.0029 -0.7074 -0.0124 -0.0038 0.0000 -0.0360 -0.0001 0.0003 -0.0287 -0.0236 36. (1.97953) BD ( 2) C 10- O 12 ( 25.75%) 0.5074* C 10 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0015 -0.0001 0.0000 0.0013 -0.0003 0.0000 0.0002 0.9974 -0.0489 0.0001 -0.0156 0.0514 -0.0001 0.0001 ( 74.25%) 0.8617* O 12 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0013 0.0000 0.0000 0.0035 0.0000 -0.0026 0.0000 0.9990 0.0069 -0.0002 0.0218 -0.0393 0.0000 -0.0002 ---------------- non-Lewis ---------------------------------------------------- 37. (0.01568) BD*( 1) C 1- C 2 ( 49.49%) 0.7035* C 1 s( 30.06%)p 2.32( 69.89%)d 0.00( 0.05%) 0.0000 -0.5482 0.0075 0.0016 0.8359 0.0001 0.0006 -0.0011 0.0112 0.0016 0.0001 -0.0006 0.0000 -0.0201 0.0113 ( 50.51%) -0.7107* C 2 s( 30.71%)p 2.25( 69.24%)d 0.00( 0.05%) 0.0000 -0.5542 0.0007 -0.0016 -0.8321 0.0048 0.0008 -0.0005 -0.0076 -0.0001 0.0000 -0.0008 0.0000 -0.0168 0.0132 38. (0.00555) BD*( 1) C 1- H 15 ( 38.76%) 0.6225* C 1 s( 23.47%)p 3.26( 76.45%)d 0.00( 0.08%) 0.0000 -0.4845 -0.0016 -0.0006 -0.3199 -0.0098 -0.7818 0.0082 0.2253 0.0003 -0.0161 0.0045 0.0115 0.0167 0.0119 ( 61.24%) -0.7826* H 15 s(100.00%) -1.0000 -0.0008 39. (0.01232) BD*( 1) C 1- H 16 ( 38.60%) 0.6213* C 1 s( 23.13%)p 3.32( 76.79%)d 0.00( 0.08%) 0.0000 -0.4809 -0.0024 -0.0005 -0.3046 -0.0094 0.1922 -0.0027 -0.7988 0.0002 0.0039 -0.0161 0.0101 -0.0019 -0.0212 ( 61.40%) -0.7836* H 16 s(100.00%) -1.0000 -0.0022 40. (0.00833) BD*( 1) C 1- H 17 ( 38.68%) 0.6219* C 1 s( 23.33%)p 3.28( 76.59%)d 0.00( 0.08%) 0.0000 -0.4830 -0.0022 -0.0005 -0.3244 -0.0095 0.5921 -0.0070 0.5567 0.0005 0.0126 0.0116 -0.0216 0.0081 -0.0027 ( 61.32%) -0.7831* H 17 s(100.00%) -1.0000 -0.0014 41. (0.02261) BD*( 1) C 2- C 3 ( 49.13%) 0.7009* C 2 s( 34.49%)p 1.90( 65.46%)d 0.00( 0.05%) 0.0000 -0.5873 0.0007 0.0010 0.3918 -0.0101 0.7077 0.0147 -0.0020 0.0003 -0.0154 0.0000 0.0004 0.0089 0.0143 ( 50.87%) -0.7133* C 3 s( 35.56%)p 1.81( 64.38%)d 0.00( 0.06%) 0.0000 -0.5963 0.0059 0.0023 -0.4332 -0.0240 -0.6750 0.0018 -0.0015 0.0008 -0.0170 -0.0001 -0.0001 0.0099 0.0158 42. (0.02207) BD*( 1) C 2- C 7 ( 49.10%) 0.7007* C 2 s( 34.73%)p 1.88( 65.22%)d 0.00( 0.05%) 0.0000 -0.5893 0.0001 0.0009 0.3919 -0.0101 -0.7059 -0.0154 -0.0008 0.0003 0.0155 0.0000 -0.0003 0.0087 0.0141 ( 50.90%) -0.7134* C 7 s( 35.65%)p 1.80( 64.29%)d 0.00( 0.06%) 0.0000 -0.5970 0.0061 0.0023 -0.4326 -0.0250 0.6746 -0.0014 -0.0018 0.0008 0.0171 -0.0001 0.0001 0.0100 0.0157 43. (0.38549) BD*( 2) C 2- C 7 ( 50.45%) 0.7103* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0059 0.0014 0.0002 0.0052 -0.0001 -0.0009 -0.0005 -0.9997 0.0127 -0.0001 0.0143 -0.0114 0.0002 0.0002 ( 49.55%) -0.7039* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0016 0.0000 0.0001 -0.0020 0.0010 -0.0025 0.0000 -0.9998 0.0097 0.0001 -0.0019 0.0187 -0.0001 0.0000 44. (0.01542) BD*( 1) C 3- C 4 ( 49.24%) 0.7017* C 3 s( 36.43%)p 1.74( 63.51%)d 0.00( 0.06%) 0.0000 -0.6035 0.0085 0.0008 0.7959 0.0141 0.0221 0.0312 -0.0032 -0.0003 0.0015 0.0002 0.0000 -0.0190 0.0153 ( 50.76%) -0.7125* C 4 s( 35.55%)p 1.81( 64.38%)d 0.00( 0.07%) 0.0000 -0.5961 0.0134 0.0001 -0.8011 -0.0164 0.0234 0.0347 0.0023 0.0002 -0.0015 0.0002 0.0000 -0.0205 0.0155 45. (0.32712) BD*( 2) C 3- C 4 ( 47.24%) 0.6873* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0011 -0.0004 0.0002 -0.0033 0.0007 0.0034 0.0003 -0.9997 0.0145 -0.0002 0.0157 -0.0088 0.0000 -0.0001 ( 52.76%) -0.7264* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0003 -0.0001 0.0000 -0.0026 0.0001 0.0031 -0.0001 -0.9997 0.0058 0.0000 -0.0194 -0.0105 -0.0001 0.0001 46. (0.01499) BD*( 1) C 3- H 14 ( 39.40%) 0.6277* C 3 s( 27.94%)p 2.58( 71.98%)d 0.00( 0.08%) 0.0000 -0.5284 -0.0118 -0.0028 -0.4211 0.0129 0.7364 -0.0047 0.0033 -0.0001 0.0203 0.0001 -0.0002 0.0112 0.0157 ( 60.60%) -0.7784* H 14 s(100.00%) -1.0000 -0.0023 47. (0.02065) BD*( 1) C 4- C 5 ( 49.80%) 0.7057* C 4 s( 35.36%)p 1.83( 64.58%)d 0.00( 0.07%) 0.0000 0.5946 -0.0035 -0.0034 -0.4222 -0.0233 0.6833 -0.0033 0.0031 0.0000 -0.0164 -0.0001 0.0001 -0.0116 -0.0158 ( 50.20%) -0.7085* C 5 s( 34.29%)p 1.91( 65.65%)d 0.00( 0.06%) 0.0000 0.5854 -0.0152 -0.0011 0.3956 -0.0131 -0.7066 -0.0232 -0.0003 0.0001 -0.0183 -0.0001 0.0000 -0.0069 -0.0142 48. (0.02032) BD*( 1) C 4- H 13 ( 37.21%) 0.6100* C 4 s( 29.03%)p 2.44( 70.90%)d 0.00( 0.07%) 0.0000 -0.5387 -0.0126 -0.0031 0.4213 -0.0013 0.7289 -0.0159 0.0014 -0.0001 -0.0196 0.0000 -0.0001 0.0104 0.0150 ( 62.79%) -0.7924* H 13 s(100.00%) -1.0000 -0.0062 49. (0.02053) BD*( 1) C 5- C 6 ( 50.19%) 0.7085* C 5 s( 34.39%)p 1.91( 65.55%)d 0.00( 0.06%) 0.0000 -0.5863 0.0154 0.0012 -0.3947 0.0130 -0.7064 -0.0234 0.0000 0.0000 -0.0183 0.0001 0.0001 0.0069 0.0141 ( 49.81%) -0.7058* C 6 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.07%) 0.0000 -0.5952 0.0036 0.0034 0.4216 0.0234 0.6832 -0.0031 -0.0045 0.0000 -0.0163 0.0001 0.0001 0.0117 0.0159 50. (0.30606) BD*( 2) C 5- C 6 ( 51.31%) 0.7163* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0010 -0.0001 0.0000 -0.0019 -0.0001 0.0002 0.0002 -0.9998 -0.0033 -0.0001 -0.0191 -0.0091 0.0000 0.0001 ( 48.69%) -0.6978* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0004 0.0000 0.0000 -0.0038 -0.0001 -0.0039 0.0001 -0.9997 0.0102 0.0000 -0.0026 0.0202 0.0000 -0.0001 51. (0.11601) BD*( 1) C 5- C 10 ( 43.01%) 0.6558* C 5 s( 31.34%)p 2.19( 68.63%)d 0.00( 0.04%) 0.0000 -0.5595 -0.0172 -0.0024 0.8280 -0.0253 0.0009 -0.0001 -0.0021 0.0000 -0.0001 0.0000 0.0000 -0.0160 0.0099 ( 56.99%) -0.7549* C 10 s( 32.41%)p 2.08( 67.51%)d 0.00( 0.08%) 0.0000 -0.5682 -0.0339 0.0084 -0.8216 0.0013 -0.0009 0.0000 0.0019 0.0000 0.0000 0.0001 0.0000 -0.0275 0.0068 52. (0.01556) BD*( 1) C 6- C 7 ( 50.78%) 0.7126* C 6 s( 35.48%)p 1.82( 64.46%)d 0.00( 0.07%) 0.0000 0.5955 -0.0132 -0.0001 0.8016 0.0163 0.0237 0.0348 -0.0028 -0.0003 -0.0015 -0.0002 0.0000 0.0205 -0.0155 ( 49.22%) -0.7016* C 7 s( 36.32%)p 1.75( 63.62%)d 0.00( 0.06%) 0.0000 0.6026 -0.0081 -0.0008 -0.7966 -0.0145 0.0222 0.0313 0.0025 0.0003 0.0015 -0.0002 0.0000 0.0190 -0.0153 53. (0.02033) BD*( 1) C 6- H 9 ( 37.21%) 0.6100* C 6 s( 29.04%)p 2.44( 70.89%)d 0.00( 0.07%) 0.0000 -0.5387 -0.0126 -0.0031 0.4210 -0.0012 -0.7290 0.0159 0.0010 -0.0001 0.0195 -0.0001 0.0002 0.0104 0.0150 ( 62.79%) -0.7924* H 9 s(100.00%) -1.0000 -0.0061 54. (0.01520) BD*( 1) C 7- H 8 ( 39.40%) 0.6277* C 7 s( 27.95%)p 2.57( 71.97%)d 0.00( 0.08%) 0.0000 -0.5286 -0.0116 -0.0028 -0.4203 0.0128 -0.7368 0.0047 0.0018 -0.0001 -0.0204 0.0001 0.0003 0.0113 0.0157 ( 60.60%) -0.7785* H 8 s(100.00%) -1.0000 -0.0023 55. (0.05132) BD*( 1) C 10- O 11 ( 65.75%) 0.8109* C 10 s( 33.70%)p 1.96( 66.14%)d 0.00( 0.17%) 0.0000 0.5802 -0.0183 0.0065 -0.3990 -0.0485 -0.7053 -0.0485 -0.0003 0.0000 0.0293 0.0001 0.0001 -0.0253 -0.0126 ( 34.25%) -0.5852* O 11 s( 38.91%)p 1.56( 60.82%)d 0.01( 0.27%) 0.0000 0.6237 -0.0097 0.0026 0.3261 0.0029 0.7083 0.0124 -0.0012 0.0000 0.0359 0.0000 0.0000 -0.0288 -0.0236 56. (0.05126) BD*( 1) C 10- O 12 ( 65.75%) 0.8108* C 10 s( 33.71%)p 1.96( 66.13%)d 0.00( 0.17%) 0.0000 0.5802 -0.0184 0.0065 -0.4006 -0.0486 0.7044 0.0484 -0.0003 0.0003 -0.0294 0.0000 0.0000 -0.0252 -0.0126 ( 34.25%) -0.5853* O 12 s( 38.92%)p 1.56( 60.81%)d 0.01( 0.27%) 0.0000 0.6238 -0.0097 0.0026 0.3279 0.0029 -0.7074 -0.0124 -0.0038 0.0000 -0.0360 -0.0001 0.0003 -0.0287 -0.0236 57. (0.42701) BD*( 2) C 10- O 12 ( 74.25%) 0.8617* C 10 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0015 -0.0001 0.0000 0.0013 -0.0003 0.0000 0.0002 0.9974 -0.0489 0.0001 -0.0156 0.0514 -0.0001 0.0001 ( 25.75%) -0.5074* O 12 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0013 0.0000 0.0000 0.0035 0.0000 -0.0026 0.0000 0.9990 0.0069 -0.0002 0.0218 -0.0393 0.0000 -0.0002 58. (0.00252) RY ( 1) C 1 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.53%) 0.0000 -0.0014 0.0048 -0.0021 0.0003 0.0072 0.0171 0.9614 -0.0002 0.0036 -0.2728 -0.0007 0.0185 0.0126 0.0202 59. (0.00056) RY ( 2) C 1 s( 0.01%)p99.99( 15.57%)d99.99( 84.42%) 0.0000 -0.0016 0.0079 -0.0073 0.0002 0.0642 0.0003 0.0000 -0.0233 -0.3886 0.0006 0.8998 -0.1072 0.0618 0.1385 60. (0.00022) RY ( 3) C 1 s( 21.80%)p 3.48( 75.78%)d 0.11( 2.42%) 0.0000 -0.0115 0.4448 -0.1414 -0.0097 0.8699 0.0019 -0.0087 -0.0002 -0.0285 0.0115 -0.0950 0.0123 0.1042 0.0635 61. (0.00005) RY ( 4) C 1 s( 2.65%)p28.15( 74.61%)d 8.58( 22.74%) 62. (0.00002) RY ( 5) C 1 s( 52.45%)p 0.36( 18.65%)d 0.55( 28.90%) 63. (0.00001) RY ( 6) C 1 s( 22.50%)p 0.28( 6.33%)d 3.16( 71.17%) 64. (0.00001) RY ( 7) C 1 s( 71.04%)p 0.14( 9.80%)d 0.27( 19.15%) 65. (0.00000) RY ( 8) C 1 s( 12.84%)p 0.31( 3.94%)d 6.48( 83.22%) 66. (0.00000) RY ( 9) C 1 s( 11.51%)p 0.26( 3.01%)d 7.42( 85.48%) 67. (0.00000) RY (10) C 1 s( 5.20%)p 0.02( 0.13%)d18.19( 94.67%) 68. (0.00429) RY ( 1) C 2 s( 2.93%)p30.66( 89.73%)d 2.51( 7.35%) 0.0000 -0.0084 0.1698 0.0191 0.0170 0.9468 -0.0003 0.0117 -0.0002 -0.0210 -0.0017 -0.0038 0.0000 -0.2703 0.0202 69. (0.00349) RY ( 2) C 2 s( 0.05%)p99.99( 94.99%)d97.16( 4.96%) 0.0000 0.0008 0.0225 0.0021 0.0002 0.0077 0.0158 -0.9745 0.0006 0.0023 -0.2226 0.0010 0.0005 0.0007 0.0086 70. (0.00200) RY ( 3) C 2 s( 0.62%)p99.99( 92.82%)d10.59( 6.56%) 0.0000 0.0010 0.0783 0.0077 -0.0005 0.0077 -0.0001 0.0046 0.0164 0.9633 0.0002 0.2513 -0.0365 0.0010 0.0335 71. (0.00074) RY ( 4) C 2 s( 0.01%)p 1.00( 0.26%)d99.99( 99.73%) 0.0000 0.0001 0.0095 0.0010 0.0000 -0.0007 -0.0010 0.0048 -0.0114 0.0500 -0.0174 -0.0491 0.9973 0.0007 0.0002 72. (0.00022) RY ( 5) C 2 s( 34.09%)p 0.12( 4.24%)d 1.81( 61.67%) 0.0000 0.0020 0.5816 -0.0513 -0.0041 -0.0590 -0.0210 0.1873 0.0008 -0.0585 -0.7634 0.0351 -0.0152 0.1750 0.0422 73. (0.00018) RY ( 6) C 2 s( 53.56%)p 0.04( 2.37%)d 0.82( 44.07%) 0.0000 0.0009 0.7175 -0.1444 -0.0057 -0.0480 0.0154 -0.1210 0.0011 -0.0802 0.6002 0.0947 0.0129 0.2664 -0.0180 74. (0.00015) RY ( 7) C 2 s( 1.26%)p 4.62( 5.82%)d73.70( 92.92%) 0.0000 -0.0001 0.1089 -0.0273 -0.0001 -0.0060 0.0007 -0.0050 -0.0098 0.2410 0.0292 -0.9603 -0.0600 0.0372 -0.0345 75. (0.00006) RY ( 8) C 2 s( 94.39%)p 0.01( 1.33%)d 0.05( 4.28%) 76. (0.00003) RY ( 9) C 2 s( 11.45%)p 0.69( 7.87%)d 7.05( 80.68%) 77. (0.00000) RY (10) C 2 s( 1.71%)p 0.40( 0.68%)d56.94( 97.60%) 78. (0.00438) RY ( 1) C 3 s( 0.09%)p99.99( 92.07%)d83.44( 7.84%) 0.0000 0.0117 0.0279 -0.0050 -0.0144 -0.5772 0.0249 0.7660 -0.0001 -0.0049 -0.2374 0.0021 0.0036 -0.1461 -0.0257 79. (0.00205) RY ( 2) C 3 s( 0.19%)p99.99( 96.99%)d14.51( 2.81%) 0.0000 0.0108 0.0334 0.0265 -0.0253 0.7911 -0.0151 0.5858 0.0009 0.0105 -0.1081 -0.0022 0.0006 0.1282 -0.0053 80. (0.00078) RY ( 3) C 3 s( 0.16%)p99.99( 32.15%)d99.99( 67.69%) 0.0000 0.0001 0.0373 -0.0154 -0.0009 0.0049 -0.0002 0.0038 -0.0145 -0.5668 0.0089 -0.6667 -0.4819 -0.0096 0.0050 81. (0.00042) RY ( 4) C 3 s( 0.09%)p99.99( 58.88%)d99.99( 41.04%) 0.0000 0.0001 0.0253 -0.0153 -0.0014 0.0120 -0.0011 0.0059 -0.0012 -0.7672 0.0222 0.6398 0.0205 -0.0121 -0.0015 82. (0.00024) RY ( 5) C 3 s( 98.38%)p 0.00( 0.25%)d 0.01( 1.37%) 0.0000 0.0033 0.9438 -0.3050 -0.0095 0.0056 0.0086 -0.0199 0.0000 0.0436 0.0756 0.0029 0.0308 -0.0659 0.0518 83. (0.00012) RY ( 6) C 3 s( 7.31%)p 0.37( 2.70%)d12.31( 89.99%) 0.0000 0.0046 -0.0147 0.2699 -0.0222 0.0941 -0.0168 0.1311 -0.0002 0.0130 0.6205 -0.0161 0.0256 -0.7147 0.0560 84. (0.00004) RY ( 7) C 3 s( 87.16%)p 0.01( 1.29%)d 0.13( 11.55%) 85. (0.00001) RY ( 8) C 3 s( 6.35%)p 1.08( 6.85%)d13.67( 86.80%) 86. (0.00001) RY ( 9) C 3 s( 0.09%)p99.95( 8.82%)d99.99( 91.09%) 87. (0.00000) RY (10) C 3 s( 0.25%)p 0.63( 0.16%)d99.99( 99.59%) 88. (0.00516) RY ( 1) C 4 s( 0.65%)p99.99( 93.50%)d 9.08( 5.86%) 0.0000 -0.0117 0.0740 -0.0289 -0.0162 -0.5429 -0.0245 -0.7996 0.0000 -0.0019 -0.2131 -0.0006 0.0006 0.1113 0.0280 89. (0.00350) RY ( 2) C 4 s( 1.78%)p54.77( 97.70%)d 0.29( 0.52%) 0.0000 0.0052 0.1323 -0.0176 0.0388 -0.8206 -0.0038 0.5495 -0.0002 0.0108 0.0715 0.0018 -0.0005 -0.0035 -0.0059 90. (0.00081) RY ( 3) C 4 s( 0.01%)p99.99( 56.35%)d99.99( 43.64%) 0.0000 0.0000 0.0102 -0.0018 -0.0001 0.0084 0.0003 -0.0070 -0.0055 0.7506 0.0007 0.6248 -0.2144 0.0034 -0.0048 91. (0.00044) RY ( 4) C 4 s( 0.01%)p 1.00( 38.98%)d 1.57( 61.02%) 0.0000 0.0000 0.0081 -0.0014 0.0001 0.0054 0.0001 -0.0042 0.0089 0.6242 0.0017 -0.5649 0.5395 -0.0021 0.0035 92. (0.00026) RY ( 5) C 4 s( 58.98%)p 0.02( 1.05%)d 0.68( 39.97%) 0.0000 0.0034 0.7450 -0.1864 0.0234 0.0976 0.0031 -0.0172 -0.0001 -0.0100 -0.2096 0.0007 -0.0022 -0.5959 0.0273 93. (0.00012) RY ( 6) C 4 s( 37.36%)p 0.05( 1.99%)d 1.62( 60.65%) 0.0000 0.0061 0.5623 -0.2396 -0.0129 0.1325 0.0121 0.0446 0.0000 -0.0092 0.1340 -0.0042 -0.0021 0.7567 0.1261 94. (0.00004) RY ( 7) C 4 s( 96.29%)p 0.00( 0.22%)d 0.04( 3.49%) 95. (0.00003) RY ( 8) C 4 s( 3.22%)p 1.72( 5.55%)d28.33( 91.23%) 96. (0.00002) RY ( 9) C 4 s( 0.00%)p 1.00( 4.70%)d20.26( 95.29%) 97. (0.00000) RY (10) C 4 s( 1.76%)p 0.09( 0.16%)d55.63( 98.08%) 98. (0.00674) RY ( 1) C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0002 0.0005 0.0003 0.0000 0.0008 0.0334 -0.9993 -0.0002 -0.0004 -0.0178 0.0000 0.0012 0.0004 0.0000 99. (0.00608) RY ( 2) C 5 s( 0.01%)p99.99( 94.97%)d99.99( 5.02%) 0.0000 -0.0008 0.0114 0.0034 -0.0344 -0.9739 0.0001 -0.0008 0.0001 0.0014 -0.0008 0.0008 -0.0002 -0.2240 0.0045 100. (0.00110) RY ( 3) C 5 s( 98.28%)p 0.00( 0.11%)d 0.02( 1.60%) 0.0000 0.0108 0.9878 -0.0837 0.0260 0.0213 0.0001 0.0005 -0.0002 -0.0014 -0.0004 0.0020 -0.0001 -0.0452 0.1182 101. (0.00053) RY ( 4) C 5 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 0.0000 0.0000 -0.0001 0.0003 0.0000 -0.0001 0.0007 -0.0006 0.0114 -0.0506 -0.0282 -0.1137 -0.9918 0.0005 0.0015 102. (0.00043) RY ( 5) C 5 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 0.0000 0.0000 -0.0003 0.0005 0.0000 0.0007 0.0252 0.0187 -0.0002 -0.0005 -0.9991 0.0015 0.0283 0.0006 -0.0008 103. (0.00034) RY ( 6) C 5 s( 0.00%)p 1.00( 6.66%)d14.01( 93.34%) 0.0000 0.0000 0.0010 -0.0009 0.0000 -0.0010 -0.0001 0.0002 0.0181 -0.2575 0.0022 -0.9582 0.1232 -0.0008 0.0046 104. (0.00023) RY ( 7) C 5 s( 0.00%)p 1.00( 93.11%)d 0.07( 6.89%) 0.0000 0.0000 -0.0015 0.0034 0.0000 -0.0007 -0.0001 0.0004 -0.0020 -0.9649 0.0015 0.2617 0.0191 -0.0021 -0.0017 105. (0.00007) RY ( 8) C 5 s( 26.98%)p 0.14( 3.74%)d 2.57( 69.28%) 106. (0.00005) RY ( 9) C 5 s( 68.66%)p 0.02( 1.27%)d 0.44( 30.08%) 107. (0.00000) RY (10) C 5 s( 6.04%)p 0.00( 0.02%)d15.55( 93.94%) 108. (0.00517) RY ( 1) C 6 s( 0.65%)p99.99( 93.49%)d 9.04( 5.86%) 0.0000 -0.0118 0.0742 -0.0288 -0.0165 -0.5394 0.0243 0.8020 0.0000 -0.0024 0.2130 -0.0005 -0.0002 0.1115 0.0280 109. (0.00349) RY ( 2) C 6 s( 1.65%)p59.37( 97.87%)d 0.29( 0.48%) 0.0000 0.0049 0.1270 -0.0186 0.0386 -0.8235 0.0041 -0.5467 0.0000 0.0111 -0.0688 0.0018 0.0003 -0.0024 -0.0054 110. (0.00077) RY ( 3) C 6 s( 0.01%)p 1.00( 63.24%)d 0.58( 36.75%) 0.0000 0.0000 0.0092 -0.0016 -0.0001 0.0086 -0.0002 0.0075 0.0103 0.7951 -0.0002 0.5777 0.1838 0.0030 -0.0047 111. (0.00046) RY ( 4) C 6 s( 0.01%)p 1.00( 32.18%)d 2.11( 67.81%) 0.0000 0.0000 0.0072 -0.0012 0.0000 0.0046 -0.0002 0.0043 -0.0039 0.5673 -0.0028 -0.6022 -0.5616 -0.0017 0.0044 112. (0.00026) RY ( 5) C 6 s( 57.61%)p 0.02( 0.94%)d 0.72( 41.45%) 0.0000 0.0033 0.7352 -0.1886 0.0236 0.0925 -0.0030 0.0149 -0.0001 -0.0089 0.2131 0.0016 0.0010 -0.6069 0.0271 113. (0.00012) RY ( 6) C 6 s( 38.64%)p 0.05( 2.05%)d 1.53( 59.31%) 0.0000 0.0064 0.5675 -0.2537 -0.0126 0.1326 -0.0117 -0.0506 0.0000 -0.0083 -0.1149 -0.0033 0.0028 0.7504 0.1294 114. (0.00004) RY ( 7) C 6 s( 96.19%)p 0.00( 0.21%)d 0.04( 3.60%) 115. (0.00003) RY ( 8) C 6 s( 3.60%)p 1.52( 5.45%)d25.29( 90.96%) 116. (0.00002) RY ( 9) C 6 s( 0.00%)p 1.00( 4.60%)d20.73( 95.40%) 117. (0.00000) RY (10) C 6 s( 1.71%)p 0.08( 0.14%)d57.43( 98.15%) 118. (0.00432) RY ( 1) C 7 s( 0.04%)p99.99( 91.92%)d99.99( 8.04%) 0.0000 0.0121 0.0172 -0.0010 -0.0149 -0.5500 -0.0245 -0.7847 -0.0005 -0.0029 0.2442 0.0019 -0.0038 -0.1416 -0.0268 119. (0.00200) RY ( 2) C 7 s( 0.24%)p99.99( 97.39%)d 9.72( 2.37%) 0.0000 0.0101 0.0443 0.0193 -0.0260 0.8109 0.0167 -0.5615 0.0009 0.0095 0.0907 -0.0008 -0.0011 0.1244 -0.0015 120. (0.00082) RY ( 3) C 7 s( 0.14%)p99.99( 31.21%)d99.99( 68.65%) 0.0000 0.0001 0.0339 -0.0149 -0.0008 0.0040 0.0003 -0.0051 0.0051 -0.5586 -0.0089 -0.6683 0.4896 -0.0098 0.0038 121. (0.00043) RY ( 4) C 7 s( 0.07%)p99.99( 60.36%)d99.99( 39.56%) 0.0000 0.0000 0.0228 -0.0149 -0.0014 0.0098 0.0011 -0.0056 -0.0093 -0.7768 -0.0219 0.6276 -0.0324 -0.0164 -0.0007 122. (0.00023) RY ( 5) C 7 s( 98.57%)p 0.00( 0.24%)d 0.01( 1.18%) 0.0000 0.0032 0.9398 -0.3202 -0.0088 -0.0103 -0.0095 0.0243 -0.0002 0.0397 -0.0515 0.0027 -0.0282 -0.0743 0.0534 123. (0.00012) RY ( 6) C 7 s( 5.55%)p 0.43( 2.41%)d16.59( 92.05%) 0.0000 0.0045 -0.0127 0.2352 -0.0227 0.0913 0.0166 -0.1211 -0.0002 0.0160 -0.6045 -0.0186 -0.0276 -0.7414 0.0654 124. (0.00004) RY ( 7) C 7 s( 90.70%)p 0.01( 0.91%)d 0.09( 8.40%) 125. (0.00001) RY ( 8) C 7 s( 4.08%)p 1.81( 7.38%)d21.68( 88.54%) 126. (0.00001) RY ( 9) C 7 s( 0.07%)p99.99( 8.33%)d99.99( 91.60%) 127. (0.00000) RY (10) C 7 s( 0.61%)p 0.03( 0.02%)d99.99( 99.37%) 128. (0.00141) RY ( 1) H 8 s(100.00%) -0.0023 1.0000 129. (0.00308) RY ( 1) H 9 s(100.00%) -0.0061 1.0000 130. (0.02653) RY ( 1) C 10 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) 0.0000 0.0000 0.0002 -0.0001 -0.0001 0.0011 0.0730 -0.9901 0.0001 -0.0011 0.1199 0.0002 -0.0004 -0.0004 0.0000 131. (0.01343) RY ( 2) C 10 s( 15.67%)p 4.54( 71.14%)d 0.84( 13.19%) 0.0000 0.0538 0.3907 0.0340 -0.0639 0.8410 -0.0001 0.0009 0.0002 -0.0017 0.0007 -0.0011 -0.0008 0.3629 -0.0146 132. (0.00580) RY ( 3) C 10 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 0.0000 0.0000 0.0001 0.0003 -0.0001 0.0004 0.0002 0.0000 -0.0529 -0.0204 0.0028 -0.0237 0.9981 0.0010 0.0022 133. (0.00291) RY ( 4) C 10 s( 22.54%)p 0.10( 2.35%)d 3.33( 75.11%) 0.0000 -0.0052 0.4494 0.1531 0.0142 0.1525 0.0001 0.0007 0.0000 -0.0007 0.0007 0.0016 0.0010 -0.8543 -0.1462 134. (0.00261) RY ( 5) C 10 s( 0.00%)p 1.00( 1.61%)d61.11( 98.39%) 0.0000 0.0000 0.0010 0.0006 0.0001 0.0005 -0.0329 -0.1225 0.0000 0.0002 -0.9919 -0.0014 0.0027 -0.0001 -0.0004 135. (0.00066) RY ( 6) C 10 s( 0.00%)p 1.00( 51.93%)d 0.93( 48.07%) 0.0000 0.0000 -0.0002 0.0009 -0.0001 -0.0017 0.0001 0.0007 -0.0444 -0.7193 0.0006 -0.6925 -0.0335 -0.0014 0.0021 136. (0.00021) RY ( 7) C 10 s( 63.44%)p 0.41( 25.71%)d 0.17( 10.86%) 0.0000 -0.0238 0.7923 -0.0780 -0.0291 -0.5062 0.0000 -0.0005 0.0000 -0.0021 0.0005 0.0023 0.0000 0.3231 -0.0645 137. (0.00016) RY ( 8) C 10 s( 89.38%)p 0.01( 0.81%)d 0.11( 9.81%) 0.0000 -0.0104 -0.0546 0.9438 0.0112 -0.0891 0.0000 -0.0002 -0.0001 -0.0026 0.0006 0.0030 0.0002 0.1698 -0.2632 138. (0.00001) RY ( 9) C 10 s( 0.00%)p 1.00( 48.04%)d 1.08( 51.96%) 139. (0.00000) RY (10) C 10 s( 9.15%)p 0.01( 0.06%)d 9.92( 90.79%) 140. (0.00097) RY ( 1) O 11 s( 3.62%)p25.78( 93.35%)d 0.84( 3.03%) 0.0000 -0.0042 0.1794 0.0634 -0.0032 -0.8645 -0.0045 0.4308 -0.0001 0.0212 0.0126 -0.0006 0.0023 -0.1733 -0.0081 141. (0.00095) RY ( 2) O 11 s( 0.00%)p 1.00( 98.31%)d 0.02( 1.68%) 0.0000 -0.0001 0.0040 0.0014 -0.0001 -0.0186 -0.0001 0.0091 0.0037 -0.9913 -0.0001 0.0531 -0.1184 -0.0032 -0.0006 142. (0.00046) RY ( 3) O 11 s( 69.56%)p 0.33( 22.90%)d 0.11( 7.54%) 0.0000 0.0030 0.8160 0.1722 -0.0054 -0.0467 0.0058 -0.4762 0.0000 0.0003 0.2695 0.0009 -0.0007 -0.0257 0.0459 143. (0.00008) RY ( 4) O 11 s( 17.87%)p 3.92( 70.12%)d 0.67( 12.00%) 144. (0.00005) RY ( 5) O 11 s( 90.20%)p 0.01( 0.51%)d 0.10( 9.29%) 145. (0.00002) RY ( 6) O 11 s( 8.19%)p 0.83( 6.80%)d10.38( 85.01%) 146. (0.00001) RY ( 7) O 11 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 147. (0.00001) RY ( 8) O 11 s( 5.12%)p 1.19( 6.08%)d17.33( 88.80%) 148. (0.00000) RY ( 9) O 11 s( 0.00%)p 1.00( 1.45%)d68.07( 98.55%) 149. (0.00000) RY (10) O 11 s( 5.47%)p 0.12( 0.65%)d17.17( 93.88%) 150. (0.00102) RY ( 1) O 12 s( 0.00%)p 1.00( 98.34%)d 0.02( 1.66%) 0.0000 0.0000 0.0014 0.0006 0.0000 -0.0037 0.0000 0.0012 0.0103 -0.9916 0.0000 0.0519 0.1179 0.0000 0.0000 151. (0.00097) RY ( 2) O 12 s( 3.53%)p26.44( 93.44%)d 0.86( 3.03%) 0.0000 -0.0042 0.1770 0.0631 -0.0032 -0.8637 0.0046 -0.4340 0.0000 0.0030 -0.0132 0.0003 0.0001 -0.1733 -0.0081 152. (0.00046) RY ( 3) O 12 s( 69.63%)p 0.33( 22.80%)d 0.11( 7.57%) 0.0000 0.0030 0.8164 0.1728 -0.0054 -0.0499 -0.0058 0.4748 0.0000 0.0021 -0.2700 0.0001 0.0004 -0.0253 0.0464 153. (0.00008) RY ( 4) O 12 s( 17.70%)p 3.97( 70.24%)d 0.68( 12.06%) 154. (0.00005) RY ( 5) O 12 s( 90.32%)p 0.00( 0.42%)d 0.10( 9.26%) 155. (0.00002) RY ( 6) O 12 s( 8.22%)p 0.83( 6.82%)d10.33( 84.95%) 156. (0.00001) RY ( 7) O 12 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 157. (0.00001) RY ( 8) O 12 s( 5.11%)p 1.18( 6.04%)d17.39( 88.85%) 158. (0.00000) RY ( 9) O 12 s( 0.00%)p 1.00( 1.44%)d68.30( 98.56%) 159. (0.00000) RY (10) O 12 s( 5.52%)p 0.12( 0.65%)d17.01( 93.84%) 160. (0.00308) RY ( 1) H 13 s(100.00%) -0.0062 1.0000 161. (0.00140) RY ( 1) H 14 s(100.00%) -0.0023 1.0000 162. (0.00109) RY ( 1) H 15 s(100.00%) -0.0008 1.0000 163. (0.00134) RY ( 1) H 16 s(100.00%) -0.0022 1.0000 164. (0.00121) RY ( 1) H 17 s(100.00%) -0.0014 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 11. LP ( 1) O 11 -- -- 90.0 241.5 -- -- -- -- 12. LP ( 2) O 11 -- -- 90.2 334.5 -- -- -- -- 13. LP ( 3) O 11 -- -- 0.6 44.3 -- -- -- -- 14. LP ( 1) O 12 -- -- 89.9 118.6 -- -- -- -- 15. LP ( 2) O 12 -- -- 90.1 25.6 -- -- -- -- 20. BD ( 1) C 2- C 3 90.0 239.0 89.9 240.9 1.9 90.0 57.6 1.4 21. BD ( 1) C 2- C 7 90.0 121.1 90.0 119.1 1.9 90.0 302.5 1.4 22. BD ( 2) C 2- C 7 90.0 121.1 179.5 126.8 89.5 179.2 281.0 89.3 23. BD ( 1) C 3- C 4 89.8 179.9 89.8 181.7 1.8 90.2 358.1 1.8 24. BD ( 2) C 3- C 4 89.8 179.9 179.2 151.7 89.5 0.9 3.8 89.3 26. BD ( 1) C 4- C 5 89.9 121.1 -- -- -- 90.0 299.1 1.9 27. BD ( 1) C 4- H 13 90.1 238.0 90.1 239.2 1.2 -- -- -- 28. BD ( 1) C 5- C 6 90.2 59.0 90.0 61.0 2.0 -- -- -- 29. BD ( 2) C 5- C 6 90.2 59.0 179.3 34.1 89.2 179.1 255.1 89.3 31. BD ( 1) C 6- C 7 90.2 0.1 90.2 1.9 1.8 89.8 178.3 1.8 32. BD ( 1) C 6- H 9 90.2 122.0 90.1 120.8 1.2 -- -- -- 34. BD ( 1) C 10- O 11 90.0 245.1 90.0 241.6 3.5 -- -- -- 35. BD ( 1) C 10- O 12 89.9 115.1 90.0 118.6 3.5 -- -- -- 36. BD ( 2) C 10- O 12 89.9 115.1 2.3 102.4 87.6 0.8 307.0 89.3 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. O 12:- C 10-: O 11 50.3/49.7 3.9863 36 13 56 57 13 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 11. LP ( 1) O 11 51. BD*( 1) C 5- C 10 1.73 0.90 0.035 11. LP ( 1) O 11 56. BD*( 1) C 10- O 12 1.55 1.11 0.037 11. LP ( 1) O 11 130. RY ( 1) C 10 6.62 1.41 0.086 11. LP ( 1) O 11 131. RY ( 2) C 10 2.63 1.49 0.056 11. LP ( 1) O 11 133. RY ( 4) C 10 0.52 3.22 0.037 12. LP ( 2) O 11 48. BD*( 1) C 4- H 13 0.80 0.65 0.020 12. LP ( 2) O 11 49. BD*( 1) C 5- C 6 0.82 0.77 0.022 12. LP ( 2) O 11 51. BD*( 1) C 5- C 10 19.95 0.59 0.097 12. LP ( 2) O 11 56. BD*( 1) C 10- O 12 20.69 0.80 0.115 12. LP ( 2) O 11 131. RY ( 2) C 10 0.86 1.18 0.028 12. LP ( 2) O 11 133. RY ( 4) C 10 0.80 2.91 0.043 12. LP ( 2) O 11 134. RY ( 5) C 10 0.81 2.72 0.042 13. LP ( 3) O 11 57. BD*( 2) C 10- O 12 117.33 0.24 0.150 13. LP ( 3) O 11 132. RY ( 3) C 10 3.50 2.43 0.082 13. LP ( 3) O 11 138. RY ( 9) C 10 1.10 1.52 0.037 13. LP ( 3) O 11 141. RY ( 2) O 11 0.67 1.25 0.026 13. LP ( 3) O 11 148. RY ( 9) O 11 0.68 2.24 0.035 14. LP ( 1) O 12 51. BD*( 1) C 5- C 10 1.73 0.90 0.035 14. LP ( 1) O 12 55. BD*( 1) C 10- O 11 1.56 1.11 0.037 14. LP ( 1) O 12 130. RY ( 1) C 10 6.63 1.41 0.086 14. LP ( 1) O 12 131. RY ( 2) C 10 2.63 1.49 0.056 14. LP ( 1) O 12 133. RY ( 4) C 10 0.52 3.22 0.037 15. LP ( 2) O 12 47. BD*( 1) C 4- C 5 0.82 0.76 0.022 15. LP ( 2) O 12 51. BD*( 1) C 5- C 10 19.98 0.59 0.097 15. LP ( 2) O 12 53. BD*( 1) C 6- H 9 0.79 0.65 0.020 15. LP ( 2) O 12 55. BD*( 1) C 10- O 11 20.71 0.80 0.115 15. LP ( 2) O 12 131. RY ( 2) C 10 0.86 1.18 0.028 15. LP ( 2) O 12 133. RY ( 4) C 10 0.81 2.91 0.043 15. LP ( 2) O 12 134. RY ( 5) C 10 0.80 2.72 0.042 16. BD ( 1) C 1- C 2 39. BD*( 1) C 1- H 16 0.53 0.95 0.020 16. BD ( 1) C 1- C 2 40. BD*( 1) C 1- H 17 0.52 0.96 0.020 16. BD ( 1) C 1- C 2 41. BD*( 1) C 2- C 3 1.15 1.13 0.032 16. BD ( 1) C 1- C 2 42. BD*( 1) C 2- C 7 1.17 1.13 0.033 16. BD ( 1) C 1- C 2 44. BD*( 1) C 3- C 4 1.75 1.15 0.040 16. BD ( 1) C 1- C 2 52. BD*( 1) C 6- C 7 1.74 1.15 0.040 16. BD ( 1) C 1- C 2 78. RY ( 1) C 3 1.11 1.82 0.040 16. BD ( 1) C 1- C 2 118. RY ( 1) C 7 1.05 1.83 0.039 17. BD ( 1) C 1- H 15 41. BD*( 1) C 2- C 3 3.12 1.08 0.052 17. BD ( 1) C 1- H 15 69. RY ( 2) C 2 0.78 1.49 0.030 18. BD ( 1) C 1- H 16 42. BD*( 1) C 2- C 7 0.65 1.08 0.024 18. BD ( 1) C 1- H 16 43. BD*( 2) C 2- C 7 4.26 0.54 0.043 18. BD ( 1) C 1- H 16 70. RY ( 3) C 2 1.08 1.26 0.033 19. BD ( 1) C 1- H 17 42. BD*( 1) C 2- C 7 2.11 1.08 0.043 19. BD ( 1) C 1- H 17 43. BD*( 2) C 2- C 7 2.12 0.54 0.030 19. BD ( 1) C 1- H 17 70. RY ( 3) C 2 0.57 1.27 0.024 20. BD ( 1) C 2- C 3 37. BD*( 1) C 1- C 2 1.05 0.98 0.029 20. BD ( 1) C 2- C 3 38. BD*( 1) C 1- H 15 0.71 0.99 0.024 20. BD ( 1) C 2- C 3 42. BD*( 1) C 2- C 7 2.36 1.16 0.047 20. BD ( 1) C 2- C 3 44. BD*( 1) C 3- C 4 1.98 1.18 0.043 20. BD ( 1) C 2- C 3 46. BD*( 1) C 3- H 14 0.96 1.03 0.028 20. BD ( 1) C 2- C 3 48. BD*( 1) C 4- H 13 1.73 1.08 0.039 20. BD ( 1) C 2- C 3 54. BD*( 1) C 7- H 8 2.04 1.03 0.041 20. BD ( 1) C 2- C 3 58. RY ( 1) C 1 0.85 1.34 0.030 20. BD ( 1) C 2- C 3 88. RY ( 1) C 4 0.89 1.89 0.037 20. BD ( 1) C 2- C 3 89. RY ( 2) C 4 1.18 1.35 0.036 20. BD ( 1) C 2- C 3 118. RY ( 1) C 7 0.73 1.85 0.033 21. BD ( 1) C 2- C 7 37. BD*( 1) C 1- C 2 1.09 0.98 0.029 21. BD ( 1) C 2- C 7 40. BD*( 1) C 1- H 17 0.54 0.99 0.021 21. BD ( 1) C 2- C 7 41. BD*( 1) C 2- C 3 2.40 1.16 0.047 21. BD ( 1) C 2- C 7 46. BD*( 1) C 3- H 14 2.03 1.03 0.041 21. BD ( 1) C 2- C 7 52. BD*( 1) C 6- C 7 2.01 1.18 0.043 21. BD ( 1) C 2- C 7 53. BD*( 1) C 6- H 9 1.71 1.08 0.038 21. BD ( 1) C 2- C 7 54. BD*( 1) C 7- H 8 0.99 1.03 0.029 21. BD ( 1) C 2- C 7 58. RY ( 1) C 1 0.67 1.34 0.027 21. BD ( 1) C 2- C 7 78. RY ( 1) C 3 0.74 1.85 0.033 21. BD ( 1) C 2- C 7 108. RY ( 1) C 6 0.91 1.89 0.037 21. BD ( 1) C 2- C 7 109. RY ( 2) C 6 1.15 1.35 0.035 22. BD ( 2) C 2- C 7 39. BD*( 1) C 1- H 16 3.73 0.65 0.044 22. BD ( 2) C 2- C 7 40. BD*( 1) C 1- H 17 2.17 0.65 0.034 22. BD ( 2) C 2- C 7 45. BD*( 2) C 3- C 4 17.84 0.29 0.064 22. BD ( 2) C 2- C 7 50. BD*( 2) C 5- C 6 18.00 0.31 0.067 22. BD ( 2) C 2- C 7 59. RY ( 2) C 1 0.51 2.04 0.029 22. BD ( 2) C 2- C 7 80. RY ( 3) C 3 1.21 1.76 0.041 22. BD ( 2) C 2- C 7 110. RY ( 3) C 6 1.71 1.36 0.043 22. BD ( 2) C 2- C 7 121. RY ( 4) C 7 0.51 1.36 0.024 23. BD ( 1) C 3- C 4 37. BD*( 1) C 1- C 2 2.89 0.97 0.047 23. BD ( 1) C 3- C 4 41. BD*( 1) C 2- C 3 2.11 1.15 0.044 23. BD ( 1) C 3- C 4 46. BD*( 1) C 3- H 14 1.10 1.02 0.030 23. BD ( 1) C 3- C 4 47. BD*( 1) C 4- C 5 1.80 1.18 0.041 23. BD ( 1) C 3- C 4 48. BD*( 1) C 4- H 13 1.08 1.07 0.030 23. BD ( 1) C 3- C 4 51. BD*( 1) C 5- C 10 2.04 1.01 0.041 23. BD ( 1) C 3- C 4 68. RY ( 1) C 2 1.10 1.89 0.041 23. BD ( 1) C 3- C 4 69. RY ( 2) C 2 1.15 1.56 0.038 23. BD ( 1) C 3- C 4 98. RY ( 1) C 5 1.07 1.69 0.038 23. BD ( 1) C 3- C 4 99. RY ( 2) C 5 1.46 2.00 0.048 23. BD ( 1) C 3- C 4 161. RY ( 1) H 14 0.52 1.14 0.022 24. BD ( 2) C 3- C 4 43. BD*( 2) C 2- C 7 22.50 0.27 0.070 24. BD ( 2) C 3- C 4 50. BD*( 2) C 5- C 6 17.90 0.31 0.066 24. BD ( 2) C 3- C 4 70. RY ( 3) C 2 0.57 1.00 0.021 25. BD ( 1) C 3- H 14 42. BD*( 1) C 2- C 7 3.34 1.07 0.053 25. BD ( 1) C 3- H 14 47. BD*( 1) C 4- C 5 2.93 1.10 0.051 25. BD ( 1) C 3- H 14 68. RY ( 1) C 2 1.13 1.80 0.040 25. BD ( 1) C 3- H 14 88. RY ( 1) C 4 0.92 1.80 0.036 26. BD ( 1) C 4- C 5 44. BD*( 1) C 3- C 4 1.70 1.16 0.040 26. BD ( 1) C 4- C 5 46. BD*( 1) C 3- H 14 2.18 1.00 0.042 26. BD ( 1) C 4- C 5 48. BD*( 1) C 4- H 13 1.25 1.06 0.032 26. BD ( 1) C 4- C 5 49. BD*( 1) C 5- C 6 1.86 1.17 0.042 26. BD ( 1) C 4- C 5 51. BD*( 1) C 5- C 10 0.97 0.99 0.028 26. BD ( 1) C 4- C 5 53. BD*( 1) C 6- H 9 1.95 1.06 0.040 26. BD ( 1) C 4- C 5 56. BD*( 1) C 10- O 12 0.73 1.20 0.026 26. BD ( 1) C 4- C 5 78. RY ( 1) C 3 0.73 1.83 0.033 26. BD ( 1) C 4- C 5 79. RY ( 2) C 3 1.07 1.33 0.034 26. BD ( 1) C 4- C 5 108. RY ( 1) C 6 0.86 1.87 0.036 26. BD ( 1) C 4- C 5 130. RY ( 1) C 10 0.99 1.50 0.034 27. BD ( 1) C 4- H 13 41. BD*( 1) C 2- C 3 3.37 1.04 0.053 27. BD ( 1) C 4- H 13 47. BD*( 1) C 4- C 5 0.73 1.07 0.025 27. BD ( 1) C 4- H 13 49. BD*( 1) C 5- C 6 3.45 1.07 0.054 27. BD ( 1) C 4- H 13 78. RY ( 1) C 3 0.69 1.73 0.031 27. BD ( 1) C 4- H 13 99. RY ( 2) C 5 1.49 1.89 0.047 28. BD ( 1) C 5- C 6 47. BD*( 1) C 4- C 5 1.87 1.17 0.042 28. BD ( 1) C 5- C 6 48. BD*( 1) C 4- H 13 1.92 1.06 0.040 28. BD ( 1) C 5- C 6 51. BD*( 1) C 5- C 10 0.98 0.99 0.028 28. BD ( 1) C 5- C 6 52. BD*( 1) C 6- C 7 1.70 1.15 0.040 28. BD ( 1) C 5- C 6 53. BD*( 1) C 6- H 9 1.28 1.06 0.033 28. BD ( 1) C 5- C 6 54. BD*( 1) C 7- H 8 2.16 1.01 0.042 28. BD ( 1) C 5- C 6 55. BD*( 1) C 10- O 11 0.72 1.20 0.026 28. BD ( 1) C 5- C 6 88. RY ( 1) C 4 0.86 1.87 0.036 28. BD ( 1) C 5- C 6 118. RY ( 1) C 7 0.78 1.83 0.034 28. BD ( 1) C 5- C 6 119. RY ( 2) C 7 1.01 1.32 0.033 28. BD ( 1) C 5- C 6 130. RY ( 1) C 10 0.98 1.50 0.034 29. BD ( 2) C 5- C 6 43. BD*( 2) C 2- C 7 23.77 0.25 0.069 29. BD ( 2) C 5- C 6 45. BD*( 2) C 3- C 4 22.53 0.26 0.069 29. BD ( 2) C 5- C 6 57. BD*( 2) C 10- O 12 12.20 0.31 0.055 29. BD ( 2) C 5- C 6 91. RY ( 4) C 4 1.42 1.64 0.043 29. BD ( 2) C 5- C 6 110. RY ( 3) C 6 0.66 1.33 0.026 29. BD ( 2) C 5- C 6 121. RY ( 4) C 7 1.91 1.33 0.045 29. BD ( 2) C 5- C 6 135. RY ( 6) C 10 0.65 1.51 0.028 30. BD ( 1) C 5- C 10 44. BD*( 1) C 3- C 4 2.58 1.08 0.047 30. BD ( 1) C 5- C 10 47. BD*( 1) C 4- C 5 0.80 1.09 0.026 30. BD ( 1) C 5- C 10 49. BD*( 1) C 5- C 6 0.82 1.09 0.027 30. BD ( 1) C 5- C 10 51. BD*( 1) C 5- C 10 0.76 0.91 0.024 30. BD ( 1) C 5- C 10 52. BD*( 1) C 6- C 7 2.60 1.08 0.047 30. BD ( 1) C 5- C 10 88. RY ( 1) C 4 1.27 1.79 0.043 30. BD ( 1) C 5- C 10 108. RY ( 1) C 6 1.27 1.79 0.043 30. BD ( 1) C 5- C 10 140. RY ( 1) O 11 0.81 1.80 0.034 30. BD ( 1) C 5- C 10 151. RY ( 2) O 12 0.81 1.80 0.034 31. BD ( 1) C 6- C 7 37. BD*( 1) C 1- C 2 2.94 0.97 0.048 31. BD ( 1) C 6- C 7 42. BD*( 1) C 2- C 7 2.08 1.15 0.044 31. BD ( 1) C 6- C 7 49. BD*( 1) C 5- C 6 1.81 1.18 0.041 31. BD ( 1) C 6- C 7 51. BD*( 1) C 5- C 10 2.07 1.01 0.041 31. BD ( 1) C 6- C 7 53. BD*( 1) C 6- H 9 1.07 1.07 0.030 31. BD ( 1) C 6- C 7 54. BD*( 1) C 7- H 8 1.08 1.02 0.030 31. BD ( 1) C 6- C 7 68. RY ( 1) C 2 1.14 1.89 0.041 31. BD ( 1) C 6- C 7 69. RY ( 2) C 2 1.16 1.56 0.038 31. BD ( 1) C 6- C 7 98. RY ( 1) C 5 1.08 1.69 0.038 31. BD ( 1) C 6- C 7 99. RY ( 2) C 5 1.46 2.00 0.048 31. BD ( 1) C 6- C 7 128. RY ( 1) H 8 0.53 1.14 0.022 32. BD ( 1) C 6- H 9 42. BD*( 1) C 2- C 7 3.36 1.04 0.053 32. BD ( 1) C 6- H 9 47. BD*( 1) C 4- C 5 3.48 1.07 0.054 32. BD ( 1) C 6- H 9 49. BD*( 1) C 5- C 6 0.75 1.07 0.025 32. BD ( 1) C 6- H 9 99. RY ( 2) C 5 1.49 1.89 0.047 32. BD ( 1) C 6- H 9 118. RY ( 1) C 7 0.71 1.73 0.031 33. BD ( 1) C 7- H 8 41. BD*( 1) C 2- C 3 3.37 1.06 0.053 33. BD ( 1) C 7- H 8 49. BD*( 1) C 5- C 6 2.89 1.10 0.050 33. BD ( 1) C 7- H 8 68. RY ( 1) C 2 1.15 1.80 0.041 33. BD ( 1) C 7- H 8 108. RY ( 1) C 6 0.92 1.80 0.036 34. BD ( 1) C 10- O 11 49. BD*( 1) C 5- C 6 1.01 1.37 0.033 34. BD ( 1) C 10- O 11 98. RY ( 1) C 5 1.09 1.88 0.040 35. BD ( 1) C 10- O 12 47. BD*( 1) C 4- C 5 1.01 1.37 0.033 35. BD ( 1) C 10- O 12 98. RY ( 1) C 5 1.09 1.88 0.040 36. BD ( 2) C 10- O 12 50. BD*( 2) C 5- C 6 4.09 0.33 0.033 36. BD ( 2) C 10- O 12 57. BD*( 2) C 10- O 12 2.47 0.35 0.026 36. BD ( 2) C 10- O 12 141. RY ( 2) O 11 0.80 1.37 0.030 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H7O2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.07879 2. CR ( 1) C 2 2.00000 -10.06274 3. CR ( 1) C 3 2.00000 -10.04926 4. CR ( 1) C 4 2.00000 -10.03406 5. CR ( 1) C 5 2.00000 -10.02177 6. CR ( 1) C 6 2.00000 -10.03360 7. CR ( 1) C 7 2.00000 -10.04970 8. CR ( 1) C 10 2.00000 -10.06975 9. CR ( 1) O 11 2.00000 -18.87906 10. CR ( 1) O 12 2.00000 -18.87900 11. LP ( 1) O 11 1.97763 -0.32573 130(v),131(v),51(v),56(v) 133(v) 12. LP ( 2) O 11 1.87745 -0.01371 56(v),51(v),131(v),49(r) 134(v),133(v),48(r) 13. LP ( 3) O 11 1.57973 -0.00744 57(v),132(v),138(v),148(g) 141(g) 14. LP ( 1) O 12 1.97764 -0.32561 130(v),131(v),51(v),55(v) 133(v) 15. LP ( 2) O 12 1.87722 -0.01362 55(v),51(v),131(v),47(r) 133(v),134(v),53(r) 16. BD ( 1) C 1- C 2 1.98564 -0.41080 44(v),52(v),42(g),41(g) 78(v),118(v),39(g),40(g) 17. BD ( 1) C 1- H 15 1.99143 -0.36368 41(v),69(v) 18. BD ( 1) C 1- H 16 1.98348 -0.36152 43(v),70(v),42(v) 19. BD ( 1) C 1- H 17 1.98804 -0.36297 43(v),42(v),70(v) 20. BD ( 1) C 2- C 3 1.97583 -0.43937 42(g),54(v),44(g),48(v) 89(v),37(g),46(g),88(v) 58(v),118(v),38(v) 21. BD ( 1) C 2- C 7 1.97618 -0.44048 41(g),46(v),52(g),53(v) 109(v),37(g),54(g),108(v) 78(v),58(v),40(v) 22. BD ( 2) C 2- C 7 1.69122 -0.10531 50(v),45(v),39(v),40(v) 110(v),80(v),121(g),59(v) 23. BD ( 1) C 3- C 4 1.98012 -0.43342 37(v),41(g),51(v),47(g) 99(v),69(v),68(v),46(g) 48(g),98(v),161(v) 24. BD ( 2) C 3- C 4 1.68665 -0.09817 43(v),50(v),70(v) 25. BD ( 1) C 3- H 14 1.98437 -0.34836 42(v),47(v),68(v),88(v) 26. BD ( 1) C 4- C 5 1.97741 -0.41571 46(v),53(v),49(g),44(g) 48(g),79(v),130(v),51(g) 108(v),78(v),56(v) 27. BD ( 1) C 4- H 13 1.98131 -0.31980 49(v),41(v),99(v),47(g) 78(v) 28. BD ( 1) C 5- C 6 1.97741 -0.41641 54(v),48(v),47(g),52(g) 53(g),119(v),51(g),130(v) 88(v),118(v),55(v) 29. BD ( 2) C 5- C 6 1.60314 -0.07706 43(v),45(v),57(v),121(v) 91(v),110(g),135(v) 30. BD ( 1) C 5- C 10 1.97945 -0.33816 52(v),44(v),108(v),88(v) 49(g),151(v),140(v),47(g) 51(g) 31. BD ( 1) C 6- C 7 1.98011 -0.43253 37(v),42(g),51(v),49(g) 99(v),69(v),68(v),54(g) 98(v),53(g),128(v) 32. BD ( 1) C 6- H 9 1.98122 -0.31958 47(v),42(v),99(v),49(g) 118(v) 33. BD ( 1) C 7- H 8 1.98428 -0.34834 41(v),49(v),68(v),108(v) 34. BD ( 1) C 10- O 11 1.99634 -0.62175 98(v),49(v) 35. BD ( 1) C 10- O 12 1.99634 -0.62185 98(v),47(v) 36. BD ( 2) C 10- O 12 1.97953 -0.12084 50(v),57(g),141(v) ------ non-Lewis ---------------------------------- 37. BD*( 1) C 1- C 2 0.01568 0.54131 38. BD*( 1) C 1- H 15 0.00555 0.54821 39. BD*( 1) C 1- H 16 0.01232 0.54153 40. BD*( 1) C 1- H 17 0.00833 0.54504 41. BD*( 1) C 2- C 3 0.02261 0.71599 42. BD*( 1) C 2- C 7 0.02207 0.72025 43. BD*( 2) C 2- C 7 0.38549 0.17601 44. BD*( 1) C 3- C 4 0.01542 0.74111 45. BD*( 2) C 3- C 4 0.32712 0.18537 46. BD*( 1) C 3- H 14 0.01499 0.58882 47. BD*( 1) C 4- C 5 0.02065 0.74922 48. BD*( 1) C 4- H 13 0.02032 0.63968 49. BD*( 1) C 5- C 6 0.02053 0.75223 50. BD*( 2) C 5- C 6 0.30606 0.20704 51. BD*( 1) C 5- C 10 0.11601 0.57628 52. BD*( 1) C 6- C 7 0.01556 0.73827 53. BD*( 1) C 6- H 9 0.02033 0.63968 54. BD*( 1) C 7- H 8 0.01520 0.58925 55. BD*( 1) C 10- O 11 0.05132 0.78299 56. BD*( 1) C 10- O 12 0.05126 0.78325 57. BD*( 2) C 10- O 12 0.42701 0.23189 58. RY ( 1) C 1 0.00252 0.89761 59. RY ( 2) C 1 0.00056 1.93300 60. RY ( 3) C 1 0.00022 0.84381 61. RY ( 4) C 1 0.00005 1.11663 62. RY ( 5) C 1 0.00002 1.94562 63. RY ( 6) C 1 0.00001 2.46507 64. RY ( 7) C 1 0.00001 3.12720 65. RY ( 8) C 1 0.00000 2.04099 66. RY ( 9) C 1 0.00000 2.16593 67. RY (10) C 1 0.00000 2.20541 68. RY ( 1) C 2 0.00429 1.45347 69. RY ( 2) C 2 0.00349 1.12766 70. RY ( 3) C 2 0.00200 0.90261 71. RY ( 4) C 2 0.00074 2.07041 72. RY ( 5) C 2 0.00022 2.05206 73. RY ( 6) C 2 0.00018 1.93636 74. RY ( 7) C 2 0.00015 1.97046 75. RY ( 8) C 2 0.00006 4.00458 76. RY ( 9) C 2 0.00003 2.42542 77. RY (10) C 2 0.00000 2.46624 78. RY ( 1) C 3 0.00438 1.41291 79. RY ( 2) C 3 0.00205 0.91753 80. RY ( 3) C 3 0.00078 1.65493 81. RY ( 4) C 3 0.00042 1.27257 82. RY ( 5) C 3 0.00024 1.22666 83. RY ( 6) C 3 0.00012 2.59217 84. RY ( 7) C 3 0.00004 4.04985 85. RY ( 8) C 3 0.00001 2.48038 86. RY ( 9) C 3 0.00001 1.88058 87. RY (10) C 3 0.00000 2.47129 88. RY ( 1) C 4 0.00516 1.45187 89. RY ( 2) C 4 0.00350 0.90853 90. RY ( 3) C 4 0.00081 1.34491 91. RY ( 4) C 4 0.00044 1.56779 92. RY ( 5) C 4 0.00026 1.75021 93. RY ( 6) C 4 0.00012 2.02604 94. RY ( 7) C 4 0.00004 4.25293 95. RY ( 8) C 4 0.00003 2.44383 96. RY ( 9) C 4 0.00002 1.92437 97. RY (10) C 4 0.00000 2.50270 98. RY ( 1) C 5 0.00674 1.25582 99. RY ( 2) C 5 0.00608 1.56994 100. RY ( 3) C 5 0.00110 1.22711 101. RY ( 4) C 5 0.00053 2.11346 102. RY ( 5) C 5 0.00043 2.69862 103. RY ( 6) C 5 0.00034 1.97609 104. RY ( 7) C 5 0.00023 0.95308 105. RY ( 8) C 5 0.00007 3.03141 106. RY ( 9) C 5 0.00005 3.80339 107. RY (10) C 5 0.00000 2.56406 108. RY ( 1) C 6 0.00517 1.45107 109. RY ( 2) C 6 0.00349 0.90810 110. RY ( 3) C 6 0.00077 1.25435 111. RY ( 4) C 6 0.00046 1.65800 112. RY ( 5) C 6 0.00026 1.76983 113. RY ( 6) C 6 0.00012 2.01462 114. RY ( 7) C 6 0.00004 4.23839 115. RY ( 8) C 6 0.00003 2.45079 116. RY ( 9) C 6 0.00002 1.92565 117. RY (10) C 6 0.00000 2.49954 118. RY ( 1) C 7 0.00432 1.41515 119. RY ( 2) C 7 0.00200 0.90730 120. RY ( 3) C 7 0.00082 1.66670 121. RY ( 4) C 7 0.00043 1.25403 122. RY ( 5) C 7 0.00023 1.22432 123. RY ( 6) C 7 0.00012 2.56664 124. RY ( 7) C 7 0.00004 4.13435 125. RY ( 8) C 7 0.00001 2.45236 126. RY ( 9) C 7 0.00001 1.88329 127. RY (10) C 7 0.00000 2.44505 128. RY ( 1) H 8 0.00141 0.71162 129. RY ( 1) H 9 0.00308 0.76375 130. RY ( 1) C 10 0.02653 1.08017 131. RY ( 2) C 10 0.01343 1.16692 132. RY ( 3) C 10 0.00580 2.42479 133. RY ( 4) C 10 0.00291 2.89209 134. RY ( 5) C 10 0.00261 2.70896 135. RY ( 6) C 10 0.00066 1.43540 136. RY ( 7) C 10 0.00021 1.88268 137. RY ( 8) C 10 0.00016 2.85465 138. RY ( 9) C 10 0.00001 1.51724 139. RY (10) C 10 0.00000 2.51912 140. RY ( 1) O 11 0.00097 1.46505 141. RY ( 2) O 11 0.00095 1.24676 142. RY ( 3) O 11 0.00046 2.35902 143. RY ( 4) O 11 0.00008 1.54278 144. RY ( 5) O 11 0.00005 3.63418 145. RY ( 6) O 11 0.00002 2.39255 146. RY ( 7) O 11 0.00001 2.07382 147. RY ( 8) O 11 0.00001 2.24846 148. RY ( 9) O 11 0.00000 2.23490 149. RY (10) O 11 0.00000 2.66783 150. RY ( 1) O 12 0.00102 1.24614 151. RY ( 2) O 12 0.00097 1.46363 152. RY ( 3) O 12 0.00046 2.36164 153. RY ( 4) O 12 0.00008 1.55326 154. RY ( 5) O 12 0.00005 3.62156 155. RY ( 6) O 12 0.00002 2.39434 156. RY ( 7) O 12 0.00001 2.07414 157. RY ( 8) O 12 0.00001 2.24855 158. RY ( 9) O 12 0.00000 2.23494 159. RY (10) O 12 0.00000 2.66793 160. RY ( 1) H 13 0.00308 0.76381 161. RY ( 1) H 14 0.00140 0.70584 162. RY ( 1) H 15 0.00109 0.76791 163. RY ( 1) H 16 0.00134 0.75718 164. RY ( 1) H 17 0.00121 0.76157 ------------------------------- Total Lewis 69.96915 ( 97.1794%) Valence non-Lewis 1.89385 ( 2.6303%) Rydberg non-Lewis 0.13701 ( 0.1903%) ------------------------------- Total unit 1 72.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE LONE 11 3 12 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 7 D 3 4 S 3 14 S 4 5 S 4 13 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 10 11 D 10 12 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) 9 initial TOPO matrices: NLS = 1; NBI = 8; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 4/4 0.08077974 4 9 0 238 0 1.505 1.260 2 70/204 0.07899502 67 256 0 0 0 0.115 0.037 QPNRT(70/204): D(0)=0.11130745; D(w)=0.07899502; dbmax=0.115; dbrms=0.037 Timing(sec): search=5.03; Gram matrix=0.95; minimize=0.09; other=0.20 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 2 0 0 0 0 0 0 0 0 0 1 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 0 0 1 0 0 0 0 5. C 0 0 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 6. C 0 0 0 0 2 0 1 0 1 0 0 0 0 0 0 0 0 7. C 0 2 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 10. C 0 0 0 0 1 0 0 0 0 0 2 1 0 0 0 0 0 11. O 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 12. O 0 0 0 0 0 0 0 0 0 1 0 3 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 11.37 2 11.37 ( C 10- O 11), C 10- O 12, O 11, ( O 12) 3 11.25 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7 4 11.25 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 10- O 11), C 10- O 12, O 11, ( O 12) 5 5.28 ( C 10- O 11), ( C 10- O 11), C 10- O 12, C 10- O 12, O 11, O 11, ( O 12), ( O 12) 6 5.27 C 10- O 11, ( C 10- O 12), ( O 11), O 12 7 5.15 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 10- O 11, ( C 10- O 12), ( O 11), O 12 8 5.15 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 10- O 11), ( C 10- O 11), C 10- O 12, C 10- O 12, O 11, O 11, ( O 12), ( O 12) 9 2.39 ( C 5- C 10), ( C 10- O 11), C 10- O 12, C 10- O 12, C 5, O 11, ( O 12), ( O 12) 10 2.37 ( C 5- C 10), C 10- O 11, C 5, ( O 11) 11 2.27 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 10), C 6- C 7, ( C 10- O 11), C 10- O 12, C 10- O 12, C 5, O 11, ( O 12), ( O 12) 12 2.25 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 10), C 6- C 7, C 10- O 11, C 5, ( O 11) 13 0.72 C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 10 14 0.72 C 5- C 6, ( C 5- C 10), ( C 6- C 7), ( C 10- O 11), C 10- O 12, C 10, O 11, ( O 12) 15 0.72 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- H 8), C 5 16 0.72 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- H 8), ( C 10- O 11), C 10- O 12, C 5, O 11, ( O 12) 17 0.71 C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- C 10), C 6- C 7, C 10 18 0.71 C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- C 10), C 6- C 7, ( C 10- O 11), C 10- O 12, C 10, O 11, ( O 12) 19 0.70 ( C 2- C 3), C 2- C 7, ( C 7- H 8), H 8 20 0.70 ( C 2- C 3), C 2- C 7, ( C 7- H 8), ( C 10- O 11), C 10- O 12, H 8, O 11, ( O 12) 21 0.69 C 1- C 2, ( C 1- H 15), ( C 2- C 3), C 3 22 0.69 C 1- C 2, ( C 1- H 15), ( C 2- C 3), ( C 10- O 11), C 10- O 12, C 3, O 11, ( O 12) 23 0.67 C 3- C 4, ( C 3- H 14), ( C 4- C 5), C 5 24 0.67 C 3- C 4, ( C 3- H 14), ( C 4- C 5), ( C 10- O 11), C 10- O 12, C 5, O 11, ( O 12) 25 0.62 ( C 1- C 2), C 2- C 7, ( C 6- C 7), C 6 26 0.62 ( C 1- C 2), C 2- C 7, ( C 6- C 7), ( C 10- O 11), C 10- O 12, C 6, O 11, ( O 12) 27 0.61 ( C 1- C 2), C 2- C 3, C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 4 28 0.61 ( C 1- C 2), C 2- C 3, C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 10- O 11), C 10- O 12, C 4, O 11, ( O 12) 29 0.60 C 2- C 3, C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), ( C 3- H 14), C 4- C 5, ( C 5- C 6), C 6- C 7, H 14 30 0.60 C 2- C 3, C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), ( C 3- H 14), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 10- O 11), C 10- O 12, O 11, ( O 12), H 14 31 0.57 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, H 13 32 0.57 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 10- O 11), C 10- O 12, O 11, ( O 12), H 13 33 0.55 ( C 1- C 2), C 2- C 3, C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 1 34 0.55 ( C 1- C 2), C 2- C 3, C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 10- O 11), C 10- O 12, C 1, O 11, ( O 12) 35 0.55 ( C 1- C 2), C 2- C 7, ( C 6- C 7), C 1 36 0.55 ( C 1- C 2), C 2- C 7, ( C 6- C 7), ( C 10- O 11), C 10- O 12, C 1, O 11, ( O 12) 37 0.51 ( C 4- C 5), C 5- C 6, ( C 6- H 9), C 4 38 0.51 ( C 4- C 5), C 5- C 6, ( C 6- H 9), ( C 10- O 11), C 10- O 12, C 4, O 11, ( O 12) 39 0.51 ( C 4- C 5), C 5- C 6, ( C 6- H 9), H 9 40 0.51 ( C 4- C 5), C 5- C 6, ( C 6- H 9), ( C 10- O 11), C 10- O 12, H 9, O 11, ( O 12) 41 0.50 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6 42 0.50 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 10- O 11), C 10- O 12, C 6, O 11, ( O 12) 43 0.47 C 1- C 2, ( C 1- H 17), C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 7 44 0.47 C 1- C 2, ( C 1- H 17), C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 10- O 11), C 10- O 12, C 7, O 11, ( O 12) 45 0.45 ( C 2- C 3), C 3- C 4, ( C 4- H 13), C 2 46 0.45 ( C 2- C 3), C 3- C 4, ( C 4- H 13), ( C 10- O 11), C 10- O 12, C 2, O 11, ( O 12) 47 0.41 C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 9), C 2 48 0.41 C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 9), ( C 10- O 11), C 10- O 12, C 2, O 11, ( O 12) 49 0.28 C 3- C 4, ( C 3- H 14), ( C 4- C 5), H 14 50 0.28 C 3- C 4, ( C 3- H 14), ( C 4- C 5), ( C 10- O 11), C 10- O 12, O 11, ( O 12), H 14 51 0.27 C 2- C 3, C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), ( C 3- H 14), C 4- C 5, ( C 5- C 6), C 6- C 7, C 7 52 0.27 C 2- C 3, C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), ( C 3- H 14), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 10- O 11), C 10- O 12, C 7, O 11, ( O 12) 53 0.24 C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 9), H 9 54 0.24 C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 9), ( C 10- O 11), C 10- O 12, H 9, O 11, ( O 12) 55 0.21 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- H 8), H 8 56 0.21 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- H 8), ( C 10- O 11), C 10- O 12, H 8, O 11, ( O 12) 57 0.17 ( C 5- C 6), C 5- C 10, ( C 10- O 11), C 6 58 0.16 ( C 2- C 3), C 3- C 4, ( C 4- H 13), H 13 59 0.16 ( C 2- C 3), C 3- C 4, ( C 4- H 13), ( C 10- O 11), C 10- O 12, O 11, ( O 12), H 13 60 0.16 ( C 5- C 6), C 5- C 10, ( C 10- O 11), C 6, O 11, ( O 12) 61 0.15 ( C 2- C 3), C 2- C 7, ( C 7- H 8), C 3 62 0.15 ( C 2- C 3), C 2- C 7, ( C 7- H 8), ( C 10- O 11), C 10- O 12, C 3, O 11, ( O 12) 63 0.14 C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 5- C 6), C 5- C 10, C 6- C 7, ( C 10- O 11), C 4 64 0.14 C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 5- C 6), C 5- C 10, C 6- C 7, ( C 10- O 11), C 4, O 11, ( O 12) 65 0.11 ( C 1- C 2), C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 1, C 2 66 0.11 ( C 1- C 2), C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 10- O 11), C 10- O 12, C 1, C 2, O 11, ( O 12) others 0.10 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0251 0.9733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.9733 0.0204 1.4919 0.0000 0.0000 0.0000 1.5031 0.0000 0.0000 c 0.9443 --- 1.4542 0.0000 0.0000 0.0000 1.4652 0.0000 0.0000 i 0.0290 --- 0.0377 0.0000 0.0000 0.0000 0.0379 0.0000 0.0000 3. C t 0.0000 1.4919 0.0167 1.4985 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4542 --- 1.4308 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0377 --- 0.0677 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4985 0.0252 1.4885 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4308 --- 1.4431 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0677 --- 0.0454 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4885 0.1205 1.4967 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4431 --- 1.4511 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0454 --- 0.0455 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4967 0.0256 1.4890 0.0000 0.9664 c 0.0000 0.0000 0.0000 0.0000 1.4511 --- 1.4216 0.0000 0.7192 i 0.0000 0.0000 0.0000 0.0000 0.0455 --- 0.0675 0.0000 0.2473 7. C t 0.0000 1.5031 0.0000 0.0000 0.0000 1.4890 0.0148 0.9646 0.0000 c 0.0000 1.4652 0.0000 0.0000 0.0000 1.4216 --- 0.7600 0.0000 i 0.0000 0.0379 0.0000 0.0000 0.0000 0.0675 --- 0.2046 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9646 0.0181 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7600 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2046 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9664 0.0000 0.0000 0.0151 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7192 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2473 0.0000 0.0000 --- 10. C t 0.0000 0.0000 0.0000 0.0000 0.8847 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7529 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1318 0.0000 0.0000 0.0000 0.0000 11. 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 12. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.9665 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7191 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2474 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.9637 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7645 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7663 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9863 1.0000 0.9907 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7645 0.7720 0.7663 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2218 0.2280 0.2244 2. C t 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 3. C t 0.0000 0.0000 0.0000 0.0000 0.9637 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7593 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2044 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.9665 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7191 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2474 0.0000 0.0000 0.0000 0.0000 5. C t 0.8847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 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 7. C t 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 8. H t 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 9. H t 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 10. C t 0.0286 1.5429 1.5437 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.8898 0.8902 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.6531 0.6536 0.0000 0.0000 0.0000 0.0000 0.0000 11. O t 1.5429 2.4540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8898 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.6531 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. O t 1.5437 0.0000 2.4533 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8902 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.6536 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0146 0.0000 0.0000 0.0000 0.0000 c 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 14. H t 0.0000 0.0000 0.0000 0.0000 0.0175 0.0000 0.0000 0.0000 c 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 15. H t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 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 17. H t 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 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9503 3.2470 0.7033 7.9509 2. C 3.9683 3.8637 0.1046 7.9774 3. C 3.9541 3.6444 0.3097 7.9416 4. C 3.9535 3.5930 0.3606 7.9575 5. C 3.8698 3.6471 0.2228 7.9807 6. C 3.9521 3.5919 0.3603 7.9554 7. C 3.9567 3.6468 0.3099 7.9431 8. H 0.9646 0.7600 0.2046 1.9654 9. H 0.9664 0.7192 0.2473 1.9630 10. C 3.9714 2.5329 1.4385 8.0000 11. O 1.5429 0.8898 0.6531 7.9937 12. O 1.5437 0.8902 0.6536 7.9940 13. H 0.9665 0.7191 0.2474 1.9623 14. H 0.9637 0.7593 0.2044 1.9623 15. H 0.9863 0.7645 0.2218 1.9726 16. H 1.0000 0.7720 0.2280 2.0000 17. H 0.9907 0.7663 0.2244 1.9814 $NRTSTR STR ! Wgt=11.37%; rhoNL=2.03100; D(0)=0.11131 LONE 11 2 12 3 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 7 D 3 4 S 3 14 S 4 5 S 4 13 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 D 10 11 S 10 12 END END STR ! Wgt=11.37%; rhoNL=2.03085; D(0)=0.11131 LONE 11 3 12 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 7 D 3 4 S 3 14 S 4 5 S 4 13 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 10 11 D 10 12 END END STR ! Wgt=11.25%; rhoNL=2.05935; D(0)=0.11209 LONE 11 2 12 3 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 3 S 2 7 S 3 4 S 3 14 D 4 5 S 4 13 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 D 10 11 S 10 12 END END STR ! Wgt=11.25%; rhoNL=2.05920; D(0)=0.11208 LONE 11 3 12 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 3 S 2 7 S 3 4 S 3 14 D 4 5 S 4 13 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 10 11 D 10 12 END END STR ! Wgt=5.28%; rhoNL=2.68401; D(0)=0.12795 LONE 11 4 12 1 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 7 D 3 4 S 3 14 S 4 5 S 4 13 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 T 10 12 END END STR ! Wgt=5.27%; rhoNL=2.68413; D(0)=0.12796 LONE 11 1 12 4 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 7 D 3 4 S 3 14 S 4 5 S 4 13 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 T 10 11 END END STR ! Wgt=5.15%; rhoNL=2.71248; D(0)=0.12863 LONE 11 1 12 4 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 3 S 2 7 S 3 4 S 3 14 D 4 5 S 4 13 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 T 10 11 END END STR ! Wgt=5.15%; rhoNL=2.71236; D(0)=0.12863 LONE 11 4 12 1 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 3 S 2 7 S 3 4 S 3 14 D 4 5 S 4 13 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 T 10 12 END END STR ! Wgt=2.39%; rhoNL=2.79601; D(0)=0.13059 LONE 5 1 11 3 12 1 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 7 D 3 4 S 3 14 S 4 5 S 4 13 D 5 6 S 6 7 S 6 9 S 7 8 S 10 11 T 10 12 END END STR ! Wgt=2.37%; rhoNL=2.79620; D(0)=0.13060 LONE 5 1 11 1 12 3 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 7 D 3 4 S 3 14 S 4 5 S 4 13 D 5 6 S 6 7 S 6 9 S 7 8 T 10 11 S 10 12 END END STR ! Wgt=2.27%; rhoNL=2.82436; D(0)=0.13125 LONE 5 1 11 3 12 1 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 3 S 2 7 S 3 4 S 3 14 D 4 5 S 4 13 S 5 6 D 6 7 S 6 9 S 7 8 S 10 11 T 10 12 END END STR ! Wgt=2.25%; rhoNL=2.82454; D(0)=0.13126 LONE 5 1 11 1 12 3 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 3 S 2 7 S 3 4 S 3 14 D 4 5 S 4 13 S 5 6 D 6 7 S 6 9 S 7 8 T 10 11 S 10 12 END END $END NBO analysis completed in 7.22 CPU seconds (7 wall seconds) Maximum scratch memory used by NBO was 53371022 words (407.19 MB) Maximum scratch memory used by G16NBO was 49853 words (0.38 MB) Opening RunExU unformatted file "/scratch/webmo-13362/515596/Gau-20950.EUF" Read unf file /scratch/webmo-13362/515596/Gau-20950.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C8H7O2(-1) NAtoms= 17 NBasis= 164 NBsUse= 164 ICharg= -1 Multip= 1 NE= 72 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 17 LenBuf= 4000 NRI=1 N= 17 Recovered energy= -459.571165790 dipole= 4.130745201882 -0.005696320352 0.001051182546 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-31G(d)\C8H7O2(1-)\BESSELMAN\13-Sep-20 20\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivi ty\\C8H7O2(-1)\\-1,1\C\C,1,1.513359828\C,2,1.403415044,1,120.9374539\C ,3,1.394737767,2,120.9439696,1,178.7939407,0\C,4,1.400272026,3,121.140 9614,2,0.11865391,0\C,5,1.398276933,4,117.9485329,3,0.04219945,0\C,2,1 .401433868,3,117.8734577,4,-0.2620226,0\H,7,1.091262915,2,119.0570457, 3,-179.6697282,0\H,6,1.086694283,7,121.921781,2,-179.8465574,0\C,5,1.5 55003752,4,120.9929967,3,179.8765955,0\O,10,1.256868464,5,114.9957587, 4,-0.00729735,0\O,10,1.256726555,5,115.0193676,4,179.9695844,0\H,4,1.0 86696647,5,116.9145439,6,-179.7235877,0\H,3,1.091475532,4,119.9265623, 5,-179.7845525,0\H,1,1.096752059,2,111.363383,3,164.2478025,0\H,1,1.10 0389652,2,112.0663059,3,-75.85007257,0\H,1,1.098175312,2,111.7812099,3 ,43.83119318,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-459.5711658\RMS D=7.690e-09\Dipole=-0.0015137,-0.0578353,-4.1303441\Quadrupole=6.97221 13,10.4740186,-17.4462299,0.0393599,-0.0780712,-0.4702682\PG=C01 [X(C8 H7O2)]\\@ The archive entry for this job was punched. Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 0 hours 4 minutes 6.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 21.3 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 13 07:19:12 2020.