Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/611208/Gau-24952.inp" -scrdir="/scratch/webmo-5066/611208/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 24953. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 22-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=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=2/1,7; 99/5=1,9=1/99; ------- C8H10O4 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0.10735 0.96101 -1.17356 H 0.1847 1.99026 -0.80521 H 0.99421 0.74762 -1.77897 H -0.77756 0.8875 -1.8131 O -0.22538 -1.35617 -0.45539 C 0.79884 -2.19162 -0.70703 C 2.15024 -1.70746 -0.45199 C 3.31198 -1.39885 -0.29297 C 4.69433 -1.0538 -0.01421 O 5.31667 -0.64317 -1.13112 C 6.71768 -0.2763 -0.9906 C 7.61844 -1.49717 -1.08899 H 8.6677 -1.182 -1.06122 H 7.44301 -2.17766 -0.25119 H 7.44482 -2.03458 -2.02655 H 6.88756 0.42019 -1.81434 H 6.8482 0.24412 -0.03901 O 5.18672 -1.13076 1.09141 O 0.60862 -3.3101 -1.124 H -0.8734 0.22117 0.61787 H 0.88974 0.03474 0.63619 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 0.107352 0.961009 -1.173562 3 1 0 0.184701 1.990259 -0.805208 4 1 0 0.994208 0.747621 -1.778968 5 1 0 -0.777559 0.887495 -1.813096 6 8 0 -0.225376 -1.356173 -0.455388 7 6 0 0.798839 -2.191622 -0.707027 8 6 0 2.150241 -1.707458 -0.451990 9 6 0 3.311977 -1.398852 -0.292970 10 6 0 4.694332 -1.053800 -0.014206 11 8 0 5.316669 -0.643170 -1.131120 12 6 0 6.717680 -0.276295 -0.990597 13 6 0 7.618441 -1.497165 -1.088990 14 1 0 8.667695 -1.181996 -1.061217 15 1 0 7.443007 -2.177664 -0.251189 16 1 0 7.444823 -2.034577 -2.026549 17 1 0 6.887557 0.420186 -1.814343 18 1 0 6.848202 0.244124 -0.039007 19 8 0 5.186715 -1.130760 1.091412 20 8 0 0.608618 -3.310100 -1.123997 21 1 0 -0.873395 0.221172 0.617865 22 1 0 0.889738 0.034736 0.636186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520628 0.000000 3 H 2.154903 1.095912 0.000000 4 H 2.170740 1.094790 1.774164 0.000000 5 H 2.163230 1.094292 1.777040 1.777607 0.000000 6 O 1.448233 2.448635 3.389564 2.768609 2.679986 7 C 2.437465 3.261118 4.227876 3.134705 3.631719 8 C 2.782669 3.437263 4.202526 3.020711 4.142270 9 C 3.607189 4.076028 4.639862 3.491073 4.925695 10 C 4.811180 5.142368 5.498068 4.477770 6.078340 11 O 5.473579 5.450888 5.777392 4.586685 6.320415 12 C 6.795943 6.727617 6.917474 5.867543 7.629516 13 C 7.840156 7.903558 8.216030 7.028200 8.758068 14 H 8.812050 8.825223 9.060349 7.944872 9.698502 15 H 7.759102 8.032053 8.388178 7.244198 8.911367 16 H 7.979461 7.971173 8.390492 7.029392 8.728782 17 H 7.134903 6.831857 6.957856 5.902544 7.679348 18 H 6.852663 6.873151 6.930967 6.127823 7.855797 19 O 5.419577 5.941846 6.193389 5.417057 6.934125 20 O 3.548316 4.300709 5.326832 4.128289 4.473941 21 H 1.092471 2.172196 2.504870 3.083812 2.522448 22 H 1.094337 2.178370 2.529578 2.520335 3.083190 6 7 8 9 10 6 O 0.000000 7 C 1.345479 0.000000 8 C 2.401451 1.457994 0.000000 9 C 3.541337 2.667544 1.212500 0.000000 10 C 4.948697 4.116978 2.662954 1.451784 0.000000 11 O 5.628432 4.794616 3.408840 2.300509 1.342914 12 C 7.046887 6.227485 4.816620 3.653167 2.377349 13 C 7.870629 6.865503 5.509193 4.380519 3.146768 14 H 8.915384 7.941265 6.566923 5.414882 4.110995 15 H 7.714962 6.659801 5.317404 4.204010 2.979001 16 H 7.858800 6.777529 5.533429 4.526572 3.546357 17 H 7.456274 6.717155 5.368895 4.290483 3.197400 18 H 7.264285 6.555448 5.103926 3.907525 2.514832 19 O 5.633305 4.859348 3.454684 2.345854 1.212747 20 O 2.227199 1.208735 2.323070 3.413448 4.797456 21 H 2.014899 3.220758 3.742536 4.579458 5.746708 22 H 2.090369 2.601760 2.410028 2.964076 4.010344 11 12 13 14 15 11 O 0.000000 12 C 1.455052 0.000000 13 C 2.455450 1.520387 0.000000 14 H 3.394789 2.151241 1.095918 0.000000 15 H 2.765911 2.165185 1.093511 1.774080 0.000000 16 H 2.695709 2.166446 1.094519 1.776000 1.781118 17 H 2.016236 1.092017 2.176365 2.510593 3.082337 18 H 2.079806 1.092426 2.174355 2.527704 2.502773 19 O 2.279096 2.721897 3.286594 4.093123 2.826560 20 O 5.410944 6.822200 7.240551 8.335556 6.982340 21 H 6.490218 7.775541 8.830476 9.788799 8.698978 22 H 4.814628 6.058719 7.113255 8.053461 6.973341 16 17 18 19 20 16 H 0.000000 17 H 2.526151 0.000000 18 H 3.082006 1.784479 0.000000 19 O 3.954443 3.706981 2.434891 0.000000 20 O 7.012507 7.335986 7.262377 5.533221 0.000000 21 H 9.015214 8.135577 7.749520 6.227110 4.207176 22 H 7.371659 6.490570 6.000252 4.475447 3.790145 21 22 21 H 0.000000 22 H 1.773057 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -3.079946 1.059504 0.551159 2 6 0 -2.972594 2.020513 -0.622403 3 1 0 -2.895245 3.049763 -0.254049 4 1 0 -2.085738 1.807125 -1.227809 5 1 0 -3.857505 1.946999 -1.261937 6 8 0 -3.305322 -0.296669 0.095771 7 6 0 -2.281107 -1.132118 -0.155868 8 6 0 -0.929705 -0.647954 0.099169 9 6 0 0.232031 -0.339348 0.258189 10 6 0 1.614386 0.005704 0.536953 11 8 0 2.236723 0.416334 -0.579961 12 6 0 3.637734 0.783209 -0.439438 13 6 0 4.538495 -0.437661 -0.537831 14 1 0 5.587749 -0.122492 -0.510058 15 1 0 4.363061 -1.118160 0.299970 16 1 0 4.364877 -0.975073 -1.475390 17 1 0 3.807611 1.479690 -1.263184 18 1 0 3.768256 1.303628 0.512152 19 8 0 2.106769 -0.071256 1.642571 20 8 0 -2.471328 -2.250596 -0.572838 21 1 0 -3.953341 1.280676 1.169024 22 1 0 -2.190208 1.094240 1.187345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7640799 0.3650123 0.3357495 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 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 **** 4 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 **** 5 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 **** 6 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 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 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 **** 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 0.3047524880D+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 **** 13 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 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 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 **** 20 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 **** 21 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 **** 22 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 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 653.6837932145 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 1.59D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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) = -611.705478312 A.U. after 15 cycles NFock= 15 Conv=0.96D-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) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21261 -19.20545 -19.16057 -19.15020 -10.35423 Alpha occ. eigenvalues -- -10.34845 -10.26232 -10.25935 -10.23654 -10.23423 Alpha occ. eigenvalues -- -10.19793 -10.19444 -1.12297 -1.11347 -1.03784 Alpha occ. eigenvalues -- -1.03339 -0.81317 -0.78615 -0.78160 -0.70732 Alpha occ. eigenvalues -- -0.67490 -0.64920 -0.60611 -0.55899 -0.55238 Alpha occ. eigenvalues -- -0.49882 -0.49663 -0.47959 -0.47653 -0.46477 Alpha occ. eigenvalues -- -0.44625 -0.42295 -0.42139 -0.40506 -0.40291 Alpha occ. eigenvalues -- -0.39218 -0.38938 -0.35915 -0.35635 -0.32917 Alpha occ. eigenvalues -- -0.32260 -0.31802 -0.30737 -0.29229 -0.28472 Alpha virt. eigenvalues -- -0.06045 -0.05179 0.08654 0.08886 0.09845 Alpha virt. eigenvalues -- 0.10449 0.11828 0.12421 0.13146 0.13409 Alpha virt. eigenvalues -- 0.14172 0.14937 0.15950 0.16251 0.16898 Alpha virt. eigenvalues -- 0.17688 0.19143 0.21433 0.21666 0.24534 Alpha virt. eigenvalues -- 0.27799 0.32501 0.39500 0.40762 0.46220 Alpha virt. eigenvalues -- 0.47374 0.47536 0.49740 0.50290 0.51944 Alpha virt. eigenvalues -- 0.52665 0.53192 0.53394 0.54246 0.56198 Alpha virt. eigenvalues -- 0.58055 0.60333 0.61080 0.63428 0.64541 Alpha virt. eigenvalues -- 0.65350 0.65799 0.67775 0.71282 0.73775 Alpha virt. eigenvalues -- 0.76729 0.78656 0.81669 0.82749 0.83616 Alpha virt. eigenvalues -- 0.83976 0.86001 0.86659 0.87556 0.87925 Alpha virt. eigenvalues -- 0.88256 0.90179 0.90437 0.90743 0.93437 Alpha virt. eigenvalues -- 0.94113 0.95069 0.97018 0.98707 1.00095 Alpha virt. eigenvalues -- 1.00703 1.03671 1.05591 1.07729 1.09374 Alpha virt. eigenvalues -- 1.10944 1.12014 1.14058 1.16205 1.32455 Alpha virt. eigenvalues -- 1.34029 1.34873 1.37357 1.38760 1.41113 Alpha virt. eigenvalues -- 1.45114 1.46234 1.47050 1.51668 1.52636 Alpha virt. eigenvalues -- 1.53844 1.55399 1.63306 1.65289 1.67345 Alpha virt. eigenvalues -- 1.69189 1.70181 1.71833 1.75327 1.76894 Alpha virt. eigenvalues -- 1.78568 1.81685 1.83531 1.85169 1.86965 Alpha virt. eigenvalues -- 1.87681 1.89428 1.89780 1.90742 1.93451 Alpha virt. eigenvalues -- 1.94884 1.95240 1.97348 1.99218 2.02425 Alpha virt. eigenvalues -- 2.03519 2.06412 2.11014 2.14981 2.16013 Alpha virt. eigenvalues -- 2.18521 2.19282 2.21609 2.25429 2.28019 Alpha virt. eigenvalues -- 2.31469 2.32717 2.34351 2.37411 2.39862 Alpha virt. eigenvalues -- 2.49090 2.50859 2.56224 2.57455 2.61907 Alpha virt. eigenvalues -- 2.63471 2.68417 2.69728 2.72419 2.78742 Alpha virt. eigenvalues -- 2.80527 2.90029 2.94354 2.99603 3.12168 Alpha virt. eigenvalues -- 3.15330 3.17283 3.53367 3.93313 3.98096 Alpha virt. eigenvalues -- 4.04841 4.11603 4.16040 4.21634 4.30987 Alpha virt. eigenvalues -- 4.35037 4.41221 4.44695 4.61100 4.93865 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.21261 -19.20545 -19.16057 -19.15020 -10.35423 1 1 C 1S -0.00000 0.00001 0.00000 0.00004 -0.00000 2 2S -0.00000 0.00009 0.00001 0.00014 -0.00000 3 2PX -0.00000 -0.00013 0.00000 0.00000 -0.00000 4 2PY -0.00000 -0.00037 0.00000 -0.00012 0.00000 5 2PZ 0.00000 -0.00015 -0.00000 -0.00004 0.00000 6 3S 0.00003 -0.00126 -0.00008 -0.00044 0.00003 7 3PX 0.00001 0.00043 -0.00004 -0.00035 0.00001 8 3PY -0.00000 0.00082 -0.00001 0.00025 -0.00000 9 3PZ -0.00002 0.00016 0.00003 0.00006 -0.00002 10 4XX -0.00000 0.00005 0.00000 0.00006 -0.00000 11 4YY 0.00000 0.00041 0.00000 0.00010 -0.00000 12 4ZZ 0.00000 0.00008 0.00000 0.00008 -0.00000 13 4XY -0.00000 0.00011 0.00000 0.00006 0.00000 14 4XZ 0.00000 0.00005 -0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00014 -0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00002 -0.00000 0.00000 0.00000 17 2S 0.00000 0.00014 -0.00000 0.00001 0.00000 18 2PX -0.00000 0.00001 0.00000 -0.00001 -0.00000 19 2PY 0.00000 -0.00006 -0.00000 -0.00002 0.00000 20 2PZ -0.00000 0.00001 0.00000 -0.00000 -0.00000 21 3S -0.00002 -0.00023 0.00005 0.00003 -0.00002 22 3PX -0.00000 -0.00018 0.00001 0.00015 -0.00000 23 3PY 0.00001 0.00023 -0.00001 0.00003 0.00000 24 3PZ -0.00001 -0.00005 0.00002 0.00001 -0.00000 25 4XX 0.00000 0.00005 -0.00000 0.00001 -0.00000 26 4YY 0.00000 -0.00003 0.00000 0.00001 -0.00000 27 4ZZ 0.00000 0.00001 0.00000 -0.00001 0.00000 28 4XY 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 29 4XZ -0.00000 -0.00001 0.00000 0.00001 -0.00000 30 4YZ 0.00000 0.00001 -0.00000 0.00001 0.00000 31 3 H 1S 0.00000 0.00002 -0.00000 -0.00000 0.00000 32 2S 0.00000 -0.00017 -0.00001 -0.00005 0.00000 33 4 H 1S 0.00000 0.00003 -0.00000 0.00000 -0.00000 34 2S 0.00000 0.00018 -0.00001 -0.00009 0.00001 35 5 H 1S 0.00000 0.00005 -0.00000 0.00001 0.00000 36 2S 0.00000 -0.00010 0.00000 0.00007 -0.00000 37 6 O 1S 0.00001 0.99264 0.00000 0.00004 -0.00000 38 2S -0.00000 0.02559 0.00001 0.00010 -0.00002 39 2PX -0.00000 0.00084 0.00000 0.00003 -0.00000 40 2PY 0.00000 0.00029 -0.00001 0.00006 0.00000 41 2PZ 0.00000 0.00013 0.00001 0.00003 -0.00000 42 3S -0.00002 0.01435 -0.00001 -0.00066 0.00008 43 3PX -0.00002 0.00048 0.00002 -0.00054 0.00003 44 3PY -0.00002 -0.00065 0.00004 -0.00035 -0.00003 45 3PZ -0.00000 -0.00024 -0.00004 -0.00017 0.00001 46 4XX -0.00000 -0.00842 0.00001 0.00005 -0.00001 47 4YY 0.00000 -0.00847 0.00000 -0.00006 -0.00001 48 4ZZ -0.00000 -0.00839 0.00001 0.00002 -0.00001 49 4XY 0.00000 -0.00004 -0.00000 0.00002 -0.00000 50 4XZ 0.00000 -0.00002 -0.00001 0.00001 0.00000 51 4YZ 0.00000 -0.00004 0.00000 -0.00003 0.00000 52 7 C 1S -0.00000 -0.00003 0.00000 -0.00005 -0.00004 53 2S -0.00002 0.00017 0.00001 0.00023 0.00003 54 2PX 0.00001 -0.00033 -0.00002 0.00007 -0.00003 55 2PY 0.00000 0.00021 -0.00000 0.00009 -0.00001 56 2PZ 0.00000 0.00007 -0.00001 0.00004 0.00000 57 3S 0.00044 0.00053 -0.00096 -0.00047 0.00049 58 3PX 0.00021 0.00387 -0.00039 0.00213 0.00019 59 3PY 0.00014 -0.00056 -0.00022 0.00497 0.00004 60 3PZ 0.00003 0.00001 0.00006 0.00195 -0.00002 61 4XX -0.00001 0.00012 0.00001 -0.00002 -0.00008 62 4YY 0.00000 -0.00004 -0.00001 -0.00090 -0.00002 63 4ZZ -0.00001 -0.00008 0.00000 -0.00023 -0.00001 64 4XY -0.00000 -0.00002 -0.00000 -0.00018 -0.00003 65 4XZ -0.00000 0.00000 0.00001 -0.00006 -0.00002 66 4YZ 0.00000 0.00002 -0.00000 -0.00033 -0.00001 67 8 C 1S -0.00000 0.00000 0.00000 -0.00000 0.00005 68 2S -0.00000 0.00011 0.00003 0.00004 0.00016 69 2PX 0.00001 -0.00005 -0.00003 -0.00006 0.00028 70 2PY -0.00000 -0.00005 -0.00001 -0.00003 0.00007 71 2PZ 0.00002 -0.00002 -0.00001 -0.00001 0.00002 72 3S 0.00025 0.00118 -0.00392 0.00206 0.00604 73 3PX 0.00072 0.00400 -0.00263 0.00527 0.00259 74 3PY 0.00017 0.00185 -0.00065 0.00073 0.00072 75 3PZ 0.00020 0.00089 -0.00078 0.00049 0.00046 76 4XX 0.00003 -0.00009 -0.00004 0.00002 0.00026 77 4YY -0.00002 -0.00004 -0.00000 -0.00005 0.00003 78 4ZZ -0.00001 0.00001 -0.00002 -0.00001 0.00002 79 4XY 0.00001 -0.00002 0.00001 -0.00002 0.00008 80 4XZ 0.00004 -0.00002 -0.00007 -0.00001 0.00005 81 4YZ 0.00001 -0.00003 -0.00002 -0.00002 0.00001 82 9 C 1S 0.00003 0.00001 0.00001 0.00000 0.00123 83 2S 0.00023 0.00006 0.00005 0.00004 -0.00030 84 2PX 0.00006 -0.00003 0.00006 0.00002 -0.00041 85 2PY 0.00002 0.00000 0.00002 0.00001 -0.00010 86 2PZ -0.00002 0.00000 -0.00001 0.00001 -0.00007 87 3S -0.00143 -0.00361 0.00112 -0.00445 0.00489 88 3PX -0.00011 0.00274 -0.00469 0.00323 0.00964 89 3PY 0.00004 0.00037 -0.00141 0.00115 0.00251 90 3PZ -0.00035 0.00022 0.00024 0.00057 0.00125 91 4XX -0.00010 -0.00001 0.00004 -0.00002 -0.00082 92 4YY 0.00008 0.00002 0.00002 -0.00003 -0.00027 93 4ZZ 0.00000 0.00000 -0.00002 -0.00001 -0.00027 94 4XY -0.00007 0.00003 0.00001 -0.00006 -0.00018 95 4XZ 0.00001 0.00001 -0.00003 -0.00002 -0.00010 96 4YZ 0.00003 0.00001 -0.00000 -0.00001 -0.00002 97 10 C 1S 0.00001 0.00000 -0.00004 0.00000 0.99300 98 2S 0.00035 0.00002 0.00026 0.00002 0.04857 99 2PX 0.00015 0.00003 -0.00006 0.00002 0.00035 100 2PY 0.00011 -0.00001 -0.00000 0.00002 0.00016 101 2PZ -0.00030 0.00000 -0.00010 0.00001 -0.00029 102 3S -0.00110 -0.00098 -0.00031 -0.00127 -0.01292 103 3PX -0.00097 0.00040 -0.00330 0.00065 0.00796 104 3PY -0.00074 0.00022 0.00002 0.00002 0.00170 105 3PZ 0.00222 0.00029 -0.00481 0.00014 0.00326 106 4XX 0.00002 -0.00001 -0.00018 -0.00001 -0.00882 107 4YY -0.00002 -0.00001 -0.00011 0.00001 -0.00933 108 4ZZ 0.00017 -0.00001 -0.00082 -0.00001 -0.00811 109 4XY 0.00001 -0.00002 0.00006 0.00001 0.00016 110 4XZ 0.00004 -0.00001 -0.00042 -0.00000 0.00019 111 4YZ -0.00004 0.00000 0.00004 0.00000 -0.00025 112 11 O 1S 0.99267 -0.00001 0.00013 -0.00000 -0.00002 113 2S 0.02569 -0.00002 0.00015 0.00000 0.00039 114 2PX 0.00036 -0.00001 -0.00008 -0.00000 0.00010 115 2PY -0.00006 0.00000 -0.00002 -0.00000 0.00002 116 2PZ 0.00080 0.00000 -0.00001 0.00000 0.00004 117 3S 0.01372 0.00015 -0.00123 0.00004 -0.00079 118 3PX -0.00020 0.00002 0.00080 0.00002 -0.00021 119 3PY -0.00018 -0.00003 0.00021 0.00002 0.00027 120 3PZ 0.00054 0.00002 -0.00000 0.00001 -0.00184 121 4XX -0.00840 -0.00001 0.00017 -0.00000 0.00006 122 4YY -0.00829 -0.00000 0.00005 0.00000 0.00041 123 4ZZ -0.00831 -0.00001 0.00006 0.00000 -0.00045 124 4XY -0.00003 -0.00000 0.00004 -0.00000 -0.00021 125 4XZ -0.00002 -0.00000 -0.00001 -0.00000 0.00025 126 4YZ -0.00000 -0.00001 -0.00000 0.00001 0.00030 127 12 C 1S -0.00000 0.00000 -0.00001 0.00000 0.00006 128 2S 0.00006 0.00001 -0.00002 0.00002 0.00013 129 2PX -0.00034 0.00000 0.00006 0.00000 -0.00014 130 2PY -0.00008 0.00000 -0.00002 -0.00001 -0.00007 131 2PZ -0.00011 0.00000 0.00005 0.00001 -0.00001 132 3S -0.00130 -0.00008 -0.00007 -0.00011 -0.00080 133 3PX 0.00086 0.00004 0.00002 0.00002 0.00003 134 3PY -0.00003 0.00003 0.00021 0.00006 0.00049 135 3PZ 0.00045 -0.00003 0.00016 -0.00006 0.00028 136 4XX 0.00041 -0.00000 -0.00007 0.00000 0.00020 137 4YY 0.00005 0.00000 -0.00002 0.00000 0.00007 138 4ZZ 0.00003 0.00000 0.00001 0.00000 0.00006 139 4XY 0.00010 -0.00000 -0.00001 0.00000 0.00006 140 4XZ 0.00007 0.00000 -0.00006 0.00000 -0.00004 141 4YZ 0.00003 -0.00000 -0.00003 0.00000 0.00002 142 13 C 1S 0.00002 -0.00000 -0.00002 -0.00000 -0.00003 143 2S 0.00014 -0.00000 -0.00008 -0.00000 -0.00008 144 2PX -0.00005 0.00000 -0.00000 -0.00001 0.00006 145 2PY 0.00001 0.00000 0.00002 0.00000 0.00002 146 2PZ 0.00002 -0.00000 0.00001 0.00000 0.00002 147 3S -0.00027 0.00003 0.00046 0.00006 0.00070 148 3PX 0.00021 -0.00003 -0.00014 0.00000 -0.00046 149 3PY -0.00006 -0.00001 -0.00001 0.00001 0.00010 150 3PZ -0.00022 0.00002 0.00001 0.00002 -0.00019 151 4XX -0.00003 -0.00000 -0.00001 0.00000 -0.00004 152 4YY 0.00001 -0.00000 -0.00003 0.00000 -0.00003 153 4ZZ 0.00004 0.00000 -0.00002 0.00000 -0.00003 154 4XY 0.00001 -0.00000 -0.00001 -0.00000 -0.00003 155 4XZ 0.00000 -0.00000 -0.00002 -0.00000 0.00003 156 4YZ -0.00002 -0.00000 0.00001 0.00000 -0.00001 157 14 H 1S 0.00002 0.00000 -0.00001 -0.00000 -0.00000 158 2S -0.00016 0.00001 0.00001 -0.00001 0.00017 159 15 H 1S 0.00003 -0.00001 0.00003 0.00000 -0.00008 160 2S 0.00019 -0.00001 -0.00014 -0.00003 -0.00001 161 16 H 1S 0.00005 -0.00000 -0.00002 -0.00000 -0.00007 162 2S -0.00011 -0.00000 -0.00008 0.00001 -0.00016 163 17 H 1S 0.00013 -0.00000 -0.00001 -0.00000 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2S 0.06726 0.01474 -0.04768 0.05041 -0.00569 144 2PX -0.01749 0.00392 0.00791 -0.01984 0.00714 145 2PY -0.02866 -0.02338 0.00825 0.00525 -0.01162 146 2PZ 0.00349 -0.00771 0.00566 -0.00192 -0.00064 147 3S -0.01513 -0.09699 0.11987 0.00588 -0.05222 148 3PX 0.08441 0.07780 -0.10116 0.05265 0.01556 149 3PY -0.04921 -0.06539 0.07864 -0.05623 -0.01307 150 3PZ -0.03047 -0.00835 0.00898 0.02686 -0.03560 151 4XX -0.04631 -0.01302 0.01052 0.01228 0.00103 152 4YY -0.03670 -0.01787 0.01185 -0.03455 -0.00444 153 4ZZ 0.04341 0.04212 -0.00990 -0.01600 0.01592 154 4XY 0.11626 0.06612 -0.04535 0.01942 0.01949 155 4XZ 0.01440 0.03533 -0.03305 0.00372 0.01088 156 4YZ -0.02880 0.01640 0.00178 -0.02606 0.01033 157 14 H 1S -0.00818 -0.00589 0.00776 -0.01606 0.00057 158 2S -0.11104 -0.03787 0.03764 -0.02774 -0.00537 159 15 H 1S -0.02166 0.02109 -0.02855 0.01455 0.00630 160 2S 0.02767 -0.04892 0.06896 -0.07568 0.01809 161 16 H 1S 0.00360 -0.02279 0.00094 0.02123 -0.00886 162 2S 0.00430 0.03045 -0.01904 -0.00007 -0.00361 163 17 H 1S -0.00489 -0.00528 0.01391 -0.02164 0.00515 164 2S 0.07384 0.04562 -0.01657 -0.05356 0.05695 165 18 H 1S -0.03038 -0.00875 0.02583 -0.00549 -0.01427 166 2S 0.05050 -0.03865 0.09716 -0.08501 0.00235 167 19 O 1S -0.00050 -0.00626 -0.00484 0.02098 -0.01447 168 2S -0.27533 0.58855 -0.74841 0.37573 0.09640 169 2PX 0.01947 0.00188 -0.05383 0.09698 -0.07587 170 2PY 0.02367 -0.00255 -0.00356 0.00054 -0.00539 171 2PZ -0.05062 0.00190 -0.08849 0.12553 -0.13890 172 3S 0.95251 -1.62167 2.38344 -1.58846 0.16620 173 3PX -0.60114 0.09901 -0.32491 0.43185 -0.12802 174 3PY -0.10627 -0.17025 0.14176 -0.06618 -0.07133 175 3PZ -0.28198 0.91004 -1.31735 0.80580 -0.10051 176 4XX 0.11925 0.25900 -0.21008 -0.09560 0.06493 177 4YY -0.12193 0.19110 -0.37962 0.29877 -0.12420 178 4ZZ 0.10714 -0.70516 0.91458 -0.31946 0.05430 179 4XY -0.01121 0.05150 -0.02637 -0.00010 0.00367 180 4XZ 0.41302 -0.15446 0.46251 -0.65999 0.24885 181 4YZ 0.01351 0.21166 -0.10533 0.01424 0.15972 182 20 O 1S 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0.000000 -0.000000 3 H -0.000016 0.000015 0.000043 0.000001 0.000000 0.000000 4 H 0.003136 0.002634 0.000008 -0.000024 -0.000001 0.000000 5 H -0.000128 0.000230 0.000032 0.000000 -0.000000 0.000000 6 O 0.296827 -0.106406 -0.007276 -0.000062 0.000000 -0.000000 7 C 4.530889 0.190890 -0.138829 -0.001113 -0.000067 0.000001 8 C 0.190890 5.598234 0.650870 -0.181520 -0.010782 0.000225 9 C -0.138829 0.650870 5.230806 0.293577 -0.099676 0.009008 10 C -0.001113 -0.181520 0.293577 4.595960 0.286452 -0.015789 11 O -0.000067 -0.010782 -0.099676 0.286452 8.256118 0.191706 12 C 0.000001 0.000225 0.009008 -0.015789 0.191706 4.827073 13 C -0.000000 -0.000031 -0.000920 -0.004226 -0.037211 0.372592 14 H 0.000000 0.000000 0.000015 0.000080 0.002891 -0.026237 15 H 0.000000 -0.000007 -0.000129 0.003418 -0.003877 -0.029834 16 H -0.000000 -0.000009 -0.000080 0.000141 0.000297 -0.033101 17 H 0.000000 -0.000002 -0.000246 0.004457 -0.035006 0.382472 18 H 0.000000 -0.000011 0.000397 -0.006366 -0.031515 0.368214 19 O -0.000076 -0.010888 -0.078772 0.561452 -0.075205 -0.000546 20 O 0.625516 -0.093413 -0.021440 -0.000173 0.000000 -0.000000 21 H 0.003978 -0.000708 -0.000079 -0.000002 -0.000000 -0.000000 22 H -0.018189 0.015580 0.010044 0.000286 -0.000001 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 2 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 3 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 4 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 5 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 6 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 7 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 8 C -0.000031 0.000000 -0.000007 -0.000009 -0.000002 -0.000011 9 C -0.000920 0.000015 -0.000129 -0.000080 -0.000246 0.000397 10 C -0.004226 0.000080 0.003418 0.000141 0.004457 -0.006366 11 O -0.037211 0.002891 -0.003877 0.000297 -0.035006 -0.031515 12 C 0.372592 -0.026237 -0.029834 -0.033101 0.382472 0.368214 13 C 5.106412 0.360389 0.378149 0.376220 -0.042127 -0.040041 14 H 0.360389 0.557624 -0.025495 -0.026325 -0.000705 0.000420 15 H 0.378149 -0.025495 0.521861 -0.028937 0.004458 -0.005353 16 H 0.376220 -0.026325 -0.028937 0.545102 -0.004793 0.004794 17 H -0.042127 -0.000705 0.004458 -0.004793 0.562748 -0.035280 18 H -0.040041 0.000420 -0.005353 0.004794 -0.035280 0.555061 19 O -0.003599 0.000008 0.004732 0.000079 0.000464 0.013468 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 21 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000002 0.002797 0.385080 0.359185 2 C 0.000000 -0.000140 -0.044016 -0.042374 3 H -0.000000 0.000000 -0.000397 0.000353 4 H -0.000000 -0.000066 0.004649 -0.005229 5 H -0.000000 -0.000015 -0.004762 0.004917 6 O 0.000000 -0.073989 -0.035217 -0.029066 7 C -0.000076 0.625516 0.003978 -0.018189 8 C -0.010888 -0.093413 -0.000708 0.015580 9 C -0.078772 -0.021440 -0.000079 0.010044 10 C 0.561452 -0.000173 -0.000002 0.000286 11 O -0.075205 0.000000 -0.000000 -0.000001 12 C -0.000546 -0.000000 -0.000000 -0.000000 13 C -0.003599 0.000000 -0.000000 -0.000000 14 H 0.000008 0.000000 0.000000 0.000000 15 H 0.004732 0.000000 0.000000 0.000000 16 H 0.000079 0.000000 0.000000 0.000000 17 H 0.000464 0.000000 0.000000 0.000000 18 H 0.013468 -0.000000 0.000000 0.000000 19 O 8.040096 0.000000 -0.000000 -0.000021 20 O 0.000000 7.977427 -0.000066 -0.000093 21 H -0.000000 -0.000066 0.553772 -0.034912 22 H -0.000021 -0.000093 -0.034912 0.574014 Mulliken charges: 1 1 C -0.057576 2 C -0.458913 3 H 0.157101 4 H 0.165580 5 H 0.173326 6 O -0.436730 7 C 0.535340 8 C -0.052689 9 C 0.151354 10 C 0.463340 11 O -0.444120 12 C -0.045785 13 C -0.465606 14 H 0.157334 15 H 0.181014 16 H 0.166611 17 H 0.163559 18 H 0.176212 19 O -0.451195 20 O -0.416346 21 H 0.172681 22 H 0.165506 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.280611 2 C 0.037095 6 O -0.436730 7 C 0.535340 8 C -0.052689 9 C 0.151354 10 C 0.463340 11 O -0.444120 12 C 0.293986 13 C 0.039353 19 O -0.451195 20 O -0.416346 Electronic spatial extent (au): = 3312.1508 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9580 Y= 4.2947 Z= -0.5280 Tot= 4.7494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5638 YY= -72.1395 ZZ= -72.7785 XY= -9.1166 XZ= -8.1540 YZ= -1.2602 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9301 YY= -3.6456 ZZ= -4.2845 XY= -9.1166 XZ= -8.1540 YZ= -1.2602 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 60.0391 YYY= 17.3557 ZZZ= -7.3410 XYY= 13.6347 XXY= 41.7869 XXZ= -4.9313 XZZ= -11.7562 YZZ= 0.8654 YYZ= 6.6241 XYZ= 3.2083 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3147.2116 YYYY= -612.7355 ZZZZ= -275.2463 XXXY= -49.7306 XXXZ= -67.5817 YYYX= -26.1196 YYYZ= -7.9154 ZZZX= -13.3107 ZZZY= 4.7789 XXYY= -664.4784 XXZZ= -608.0453 YYZZ= -139.8846 XXYZ= -10.5149 YYXZ= -13.5173 ZZXY= 5.1495 N-N= 6.536837932145D+02 E-N=-2.735401899094D+03 KE= 6.061857443323D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.212611 29.024890 2 O -19.205451 29.023854 3 O -19.160566 29.026225 4 O -19.150205 29.026346 5 O -10.354227 15.887729 6 O -10.348451 15.888372 7 O -10.262321 15.887234 8 O -10.259349 15.887619 9 O -10.236541 15.860373 10 O -10.234228 15.892435 11 O -10.197928 15.881475 12 O -10.194437 15.881510 13 O -1.122972 2.482815 14 O -1.113469 2.501422 15 O -1.037845 2.803663 16 O -1.033391 2.751719 17 O -0.813172 1.782049 18 O -0.786148 1.590764 19 O -0.781599 1.623680 20 O -0.707317 1.735856 21 O -0.674898 1.722920 22 O -0.649198 1.606851 23 O -0.606108 1.703770 24 O -0.558986 1.670223 25 O -0.552379 1.614762 26 O -0.498820 1.596541 27 O -0.496629 1.701089 28 O -0.479592 1.727370 29 O -0.476532 1.650390 30 O -0.464765 1.520175 31 O -0.446252 2.067902 32 O -0.422954 1.416343 33 O -0.421389 1.332951 34 O -0.405064 1.358492 35 O -0.402912 1.396805 36 O -0.392182 1.476722 37 O -0.389380 1.484586 38 O -0.359154 1.580338 39 O -0.356351 1.758623 40 O -0.329172 1.668702 41 O -0.322602 1.674042 42 O -0.318017 2.196230 43 O -0.307369 2.335746 44 O -0.292294 2.151880 45 O -0.284723 2.239390 46 V -0.060452 1.921506 47 V -0.051785 1.901475 48 V 0.086537 2.029962 49 V 0.088864 1.474288 50 V 0.098454 1.028260 51 V 0.104490 1.720062 52 V 0.118277 1.805940 53 V 0.124207 1.726546 54 V 0.131455 1.070528 55 V 0.134094 1.080724 56 V 0.141722 1.361513 57 V 0.149375 1.519647 58 V 0.159499 1.438186 59 V 0.162507 1.177583 60 V 0.168983 1.275661 61 V 0.176882 1.079915 62 V 0.191432 2.090241 63 V 0.214332 1.576196 64 V 0.216662 1.504609 65 V 0.245340 2.560239 66 V 0.277994 2.306877 67 V 0.325005 1.937463 68 V 0.394997 2.442858 69 V 0.407621 2.613497 70 V 0.462201 1.881711 71 V 0.473735 1.983097 72 V 0.475356 1.849666 73 V 0.497396 1.849620 74 V 0.502902 1.834193 75 V 0.519438 1.857535 76 V 0.526651 1.930288 77 V 0.531919 1.870704 78 V 0.533938 1.899132 79 V 0.542458 1.994685 80 V 0.561976 2.132601 81 V 0.580547 2.307109 82 V 0.603328 2.307387 83 V 0.610802 2.486498 84 V 0.634284 2.432613 85 V 0.645414 2.824571 86 V 0.653498 2.431614 87 V 0.657987 2.350928 88 V 0.677754 2.223282 89 V 0.712824 2.333994 90 V 0.737752 2.510333 91 V 0.767290 2.477891 92 V 0.786556 2.444757 93 V 0.816690 2.733406 94 V 0.827494 2.663933 95 V 0.836158 2.664142 96 V 0.839763 2.485698 97 V 0.860013 2.524976 98 V 0.866590 2.484073 99 V 0.875559 2.573988 100 V 0.879245 2.571302 101 V 0.882557 2.524557 102 V 0.901795 2.445264 103 V 0.904371 2.506801 104 V 0.907427 2.680812 105 V 0.934374 2.658175 106 V 0.941127 2.763026 107 V 0.950695 2.681118 108 V 0.970175 2.859873 109 V 0.987071 2.971848 110 V 1.000950 3.003659 111 V 1.007031 3.122923 112 V 1.036711 2.583018 113 V 1.055906 2.867312 114 V 1.077292 2.858275 115 V 1.093744 2.980082 116 V 1.109436 2.826740 117 V 1.120144 3.074519 118 V 1.140584 2.882461 119 V 1.162046 2.871308 120 V 1.324551 2.685455 121 V 1.340286 2.585148 122 V 1.348735 2.770836 123 V 1.373574 2.710204 124 V 1.387601 2.713878 125 V 1.411127 2.746479 126 V 1.451137 2.718828 127 V 1.462337 2.666693 128 V 1.470500 2.704933 129 V 1.516684 2.712640 130 V 1.526360 2.768209 131 V 1.538442 2.852957 132 V 1.553992 2.872735 133 V 1.633064 2.915876 134 V 1.652892 2.852140 135 V 1.673452 2.924587 136 V 1.691888 3.141419 137 V 1.701814 2.941990 138 V 1.718332 2.989868 139 V 1.753271 3.095942 140 V 1.768941 3.123597 141 V 1.785678 3.112525 142 V 1.816851 3.163434 143 V 1.835313 3.024341 144 V 1.851694 3.192595 145 V 1.869649 3.276056 146 V 1.876809 3.164546 147 V 1.894285 3.091857 148 V 1.897800 3.187132 149 V 1.907419 3.312477 150 V 1.934515 3.151562 151 V 1.948840 3.429580 152 V 1.952397 3.431603 153 V 1.973480 3.466792 154 V 1.992183 3.313631 155 V 2.024253 3.590086 156 V 2.035193 3.469928 157 V 2.064116 3.504455 158 V 2.110144 3.532482 159 V 2.149808 3.594904 160 V 2.160132 3.688135 161 V 2.185214 3.634853 162 V 2.192819 3.636915 163 V 2.216090 3.641998 164 V 2.254286 3.753996 165 V 2.280185 3.722836 166 V 2.314685 3.881421 167 V 2.327167 3.762442 168 V 2.343508 3.853908 169 V 2.374113 3.793279 170 V 2.398621 3.773904 171 V 2.490901 4.143059 172 V 2.508593 4.140453 173 V 2.562241 4.194339 174 V 2.574553 4.344210 175 V 2.619067 4.202535 176 V 2.634707 3.968344 177 V 2.684167 4.355614 178 V 2.697276 4.469010 179 V 2.724188 4.587296 180 V 2.787417 4.770413 181 V 2.805267 4.665726 182 V 2.900294 5.014415 183 V 2.943544 4.973026 184 V 2.996025 4.888194 185 V 3.121684 5.034416 186 V 3.153297 5.062422 187 V 3.172830 5.154732 188 V 3.533668 6.767600 189 V 3.933131 10.136811 190 V 3.980955 10.503185 191 V 4.048408 10.464128 192 V 4.116031 10.172595 193 V 4.160404 10.286341 194 V 4.216342 10.596655 195 V 4.309872 11.391819 196 V 4.350366 11.471242 197 V 4.412206 10.380145 198 V 4.446948 10.658933 199 V 4.611004 10.364057 200 V 4.938648 10.319580 Total kinetic energy from orbitals= 6.061857443323D+02 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C8H10O4 Storage needed: 121674 in NPA, 161099 in NBO ( 104854960 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99925 -10.14525 2 C 1 S Val( 2S) 1.03932 -0.27672 3 C 1 S Ryd( 3S) 0.00155 1.24559 4 C 1 S Ryd( 4S) 0.00004 4.25559 5 C 1 px Val( 2p) 1.24009 -0.11617 6 C 1 px Ryd( 3p) 0.00393 0.77610 7 C 1 py Val( 2p) 0.72918 -0.08453 8 C 1 py Ryd( 3p) 0.00304 0.58628 9 C 1 pz Val( 2p) 1.09444 -0.10500 10 C 1 pz Ryd( 3p) 0.00081 0.59401 11 C 1 dxy Ryd( 3d) 0.00085 1.92706 12 C 1 dxz Ryd( 3d) 0.00148 2.17757 13 C 1 dyz Ryd( 3d) 0.00142 2.16913 14 C 1 dx2y2 Ryd( 3d) 0.00188 2.20670 15 C 1 dz2 Ryd( 3d) 0.00073 1.93769 16 C 2 S Cor( 1S) 1.99944 -10.06978 17 C 2 S Val( 2S) 1.11690 -0.28479 18 C 2 S Ryd( 3S) 0.00047 1.21447 19 C 2 S Ryd( 4S) 0.00001 4.21243 20 C 2 px Val( 2p) 1.25388 -0.10153 21 C 2 px Ryd( 3p) 0.00153 0.62124 22 C 2 py Val( 2p) 1.17674 -0.10111 23 C 2 py Ryd( 3p) 0.00144 0.59390 24 C 2 pz Val( 2p) 1.15395 -0.09839 25 C 2 pz Ryd( 3p) 0.00095 0.56318 26 C 2 dxy Ryd( 3d) 0.00015 1.84008 27 C 2 dxz Ryd( 3d) 0.00114 2.16696 28 C 2 dyz Ryd( 3d) 0.00068 2.14376 29 C 2 dx2y2 Ryd( 3d) 0.00098 2.17294 30 C 2 dz2 Ryd( 3d) 0.00025 1.86603 31 H 3 S Val( 1S) 0.75723 0.06650 32 H 3 S Ryd( 2S) 0.00087 0.63007 33 H 4 S Val( 1S) 0.76063 0.07297 34 H 4 S Ryd( 2S) 0.00098 0.65770 35 H 5 S Val( 1S) 0.75518 0.07805 36 H 5 S Ryd( 2S) 0.00126 0.63308 37 O 6 S Cor( 1S) 1.99974 -19.00289 38 O 6 S Val( 2S) 1.61384 -0.89087 39 O 6 S Ryd( 3S) 0.00156 1.73297 40 O 6 S Ryd( 4S) 0.00006 3.86538 41 O 6 px Val( 2p) 1.70429 -0.34829 42 O 6 px Ryd( 3p) 0.00187 1.17964 43 O 6 py Val( 2p) 1.44931 -0.32341 44 O 6 py Ryd( 3p) 0.00111 1.42924 45 O 6 pz Val( 2p) 1.74643 -0.32792 46 O 6 pz Ryd( 3p) 0.00180 1.11316 47 O 6 dxy Ryd( 3d) 0.00140 2.47472 48 O 6 dxz Ryd( 3d) 0.00195 1.95466 49 O 6 dyz Ryd( 3d) 0.00039 2.12623 50 O 6 dx2y2 Ryd( 3d) 0.00133 2.34493 51 O 6 dz2 Ryd( 3d) 0.00070 2.16763 52 C 7 S Cor( 1S) 1.99925 -10.23095 53 C 7 S Val( 2S) 0.76174 -0.15241 54 C 7 S Ryd( 3S) 0.00545 1.82596 55 C 7 S Ryd( 4S) 0.00038 2.56118 56 C 7 px Val( 2p) 0.85843 -0.03993 57 C 7 px Ryd( 3p) 0.00790 0.72308 58 C 7 py Val( 2p) 0.76338 -0.01699 59 C 7 py Ryd( 3p) 0.01174 0.74137 60 C 7 pz Val( 2p) 0.81302 -0.12690 61 C 7 pz Ryd( 3p) 0.00271 0.60901 62 C 7 dxy Ryd( 3d) 0.00390 2.51766 63 C 7 dxz Ryd( 3d) 0.00157 2.02711 64 C 7 dyz Ryd( 3d) 0.00187 2.37647 65 C 7 dx2y2 Ryd( 3d) 0.00222 2.53553 66 C 7 dz2 Ryd( 3d) 0.00109 2.33864 67 C 8 S Cor( 1S) 1.99840 -10.08751 68 C 8 S Val( 2S) 0.93881 -0.15568 69 C 8 S Ryd( 3S) 0.00408 1.47746 70 C 8 S Ryd( 4S) 0.00022 3.56660 71 C 8 px Val( 2p) 1.14396 -0.03806 72 C 8 px Ryd( 3p) 0.00299 1.63305 73 C 8 py Val( 2p) 0.95036 -0.10051 74 C 8 py Ryd( 3p) 0.00198 0.81892 75 C 8 pz Val( 2p) 1.03662 -0.11453 76 C 8 pz Ryd( 3p) 0.00065 0.70950 77 C 8 dxy Ryd( 3d) 0.00068 2.41538 78 C 8 dxz Ryd( 3d) 0.00058 2.16718 79 C 8 dyz Ryd( 3d) 0.00013 1.77721 80 C 8 dx2y2 Ryd( 3d) 0.00072 2.61087 81 C 8 dz2 Ryd( 3d) 0.00021 2.07079 82 C 9 S Cor( 1S) 1.99837 -10.08664 83 C 9 S Val( 2S) 0.92335 -0.14524 84 C 9 S Ryd( 3S) 0.00354 1.46472 85 C 9 S Ryd( 4S) 0.00020 3.36281 86 C 9 px Val( 2p) 1.13528 -0.03118 87 C 9 px Ryd( 3p) 0.00277 1.70444 88 C 9 py Val( 2p) 1.03135 -0.10860 89 C 9 py Ryd( 3p) 0.00096 0.73345 90 C 9 pz Val( 2p) 0.93245 -0.10212 91 C 9 pz Ryd( 3p) 0.00349 0.73314 92 C 9 dxy Ryd( 3d) 0.00060 2.28501 93 C 9 dxz Ryd( 3d) 0.00072 2.27431 94 C 9 dyz Ryd( 3d) 0.00010 1.75193 95 C 9 dx2y2 Ryd( 3d) 0.00054 2.61072 96 C 9 dz2 Ryd( 3d) 0.00030 2.09767 97 C 10 S Cor( 1S) 1.99930 -10.23610 98 C 10 S Val( 2S) 0.76313 -0.16237 99 C 10 S Ryd( 3S) 0.00372 1.89965 100 C 10 S Ryd( 4S) 0.00036 2.43272 101 C 10 px Val( 2p) 0.90038 -0.06667 102 C 10 px Ryd( 3p) 0.00545 0.90488 103 C 10 py Val( 2p) 0.81411 -0.14021 104 C 10 py Ryd( 3p) 0.00163 0.61318 105 C 10 pz Val( 2p) 0.72741 -0.00413 106 C 10 pz Ryd( 3p) 0.01796 0.73585 107 C 10 dxy Ryd( 3d) 0.00089 2.09038 108 C 10 dxz Ryd( 3d) 0.00312 2.48864 109 C 10 dyz Ryd( 3d) 0.00281 2.28416 110 C 10 dx2y2 Ryd( 3d) 0.00105 2.30232 111 C 10 dz2 Ryd( 3d) 0.00270 2.62221 112 O 11 S Cor( 1S) 1.99975 -19.00643 113 O 11 S Val( 2S) 1.62422 -0.90362 114 O 11 S Ryd( 3S) 0.00165 1.67262 115 O 11 S Ryd( 4S) 0.00007 3.80202 116 O 11 px Val( 2p) 1.48235 -0.33186 117 O 11 px Ryd( 3p) 0.00104 1.34555 118 O 11 py Val( 2p) 1.72841 -0.33529 119 O 11 py Ryd( 3p) 0.00162 1.06936 120 O 11 pz Val( 2p) 1.68170 -0.35585 121 O 11 pz Ryd( 3p) 0.00161 1.16328 122 O 11 dxy Ryd( 3d) 0.00039 2.07366 123 O 11 dxz Ryd( 3d) 0.00146 2.32467 124 O 11 dyz Ryd( 3d) 0.00174 2.06143 125 O 11 dx2y2 Ryd( 3d) 0.00057 2.22847 126 O 11 dz2 Ryd( 3d) 0.00140 2.38447 127 C 12 S Cor( 1S) 1.99926 -10.14279 128 C 12 S Val( 2S) 1.04284 -0.27499 129 C 12 S Ryd( 3S) 0.00142 1.26597 130 C 12 S Ryd( 4S) 0.00004 4.25216 131 C 12 px Val( 2p) 0.70432 -0.08047 132 C 12 px Ryd( 3p) 0.00313 0.58307 133 C 12 py Val( 2p) 1.10709 -0.10359 134 C 12 py Ryd( 3p) 0.00107 0.59998 135 C 12 pz Val( 2p) 1.24843 -0.11277 136 C 12 pz Ryd( 3p) 0.00478 0.78393 137 C 12 dxy Ryd( 3d) 0.00126 2.14398 138 C 12 dxz Ryd( 3d) 0.00078 1.94443 139 C 12 dyz Ryd( 3d) 0.00141 2.16866 140 C 12 dx2y2 Ryd( 3d) 0.00167 2.08369 141 C 12 dz2 Ryd( 3d) 0.00107 2.12266 142 C 13 S Cor( 1S) 1.99945 -10.06639 143 C 13 S Val( 2S) 1.11664 -0.28108 144 C 13 S Ryd( 3S) 0.00046 1.21942 145 C 13 S Ryd( 4S) 0.00001 4.21718 146 C 13 px Val( 2p) 1.18375 -0.09797 147 C 13 px Ryd( 3p) 0.00125 0.60938 148 C 13 py Val( 2p) 1.14626 -0.09479 149 C 13 py Ryd( 3p) 0.00101 0.56021 150 C 13 pz Val( 2p) 1.25579 -0.09721 151 C 13 pz Ryd( 3p) 0.00152 0.62852 152 C 13 dxy Ryd( 3d) 0.00061 2.11524 153 C 13 dxz Ryd( 3d) 0.00014 1.84540 154 C 13 dyz Ryd( 3d) 0.00109 2.15588 155 C 13 dx2y2 Ryd( 3d) 0.00059 2.00208 156 C 13 dz2 Ryd( 3d) 0.00075 2.09231 157 H 14 S Val( 1S) 0.75699 0.06955 158 H 14 S Ryd( 2S) 0.00076 0.63323 159 H 15 S Val( 1S) 0.75195 0.08581 160 H 15 S Ryd( 2S) 0.00117 0.65923 161 H 16 S Val( 1S) 0.75969 0.07754 162 H 16 S Ryd( 2S) 0.00124 0.63511 163 H 17 S Val( 1S) 0.76638 0.07141 164 H 17 S Ryd( 2S) 0.00112 0.59071 165 H 18 S Val( 1S) 0.76405 0.07126 166 H 18 S Ryd( 2S) 0.00222 0.64674 167 O 19 S Cor( 1S) 1.99980 -18.89740 168 O 19 S Val( 2S) 1.70497 -0.90628 169 O 19 S Ryd( 3S) 0.00066 1.90502 170 O 19 S Ryd( 4S) 0.00005 3.57074 171 O 19 px Val( 2p) 1.74935 -0.27896 172 O 19 px Ryd( 3p) 0.00128 1.17985 173 O 19 py Val( 2p) 1.47595 -0.26303 174 O 19 py Ryd( 3p) 0.00083 1.03719 175 O 19 pz Val( 2p) 1.60666 -0.31258 176 O 19 pz Ryd( 3p) 0.00064 1.27142 177 O 19 dxy Ryd( 3d) 0.00085 1.81471 178 O 19 dxz Ryd( 3d) 0.00484 2.19715 179 O 19 dyz Ryd( 3d) 0.00417 1.87787 180 O 19 dx2y2 Ryd( 3d) 0.00077 1.86519 181 O 19 dz2 Ryd( 3d) 0.00550 2.29299 182 O 20 S Cor( 1S) 1.99980 -18.88661 183 O 20 S Val( 2S) 1.70402 -0.89422 184 O 20 S Ryd( 3S) 0.00109 1.89490 185 O 20 S Ryd( 4S) 0.00004 3.65503 186 O 20 px Val( 2p) 1.80323 -0.25920 187 O 20 px Ryd( 3p) 0.00161 1.16119 188 O 20 py Val( 2p) 1.56193 -0.29997 189 O 20 py Ryd( 3p) 0.00053 1.22624 190 O 20 pz Val( 2p) 1.43345 -0.25537 191 O 20 pz Ryd( 3p) 0.00080 1.05172 192 O 20 dxy Ryd( 3d) 0.00451 2.01978 193 O 20 dxz Ryd( 3d) 0.00081 1.83236 194 O 20 dyz Ryd( 3d) 0.00454 2.07592 195 O 20 dx2y2 Ryd( 3d) 0.00440 2.22492 196 O 20 dz2 Ryd( 3d) 0.00208 1.92567 197 H 21 S Val( 1S) 0.76020 0.07403 198 H 21 S Ryd( 2S) 0.00130 0.59025 199 H 22 S Val( 1S) 0.77456 0.05610 200 H 22 S Ryd( 2S) 0.00179 0.67647 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 8 1 low occupancy (<1.9990e) core orbital found on C 9 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.11801 1.99925 4.10303 0.01573 6.11801 C 2 -0.70852 1.99944 4.70147 0.00761 6.70852 H 3 0.24190 0.00000 0.75723 0.00087 0.75810 H 4 0.23839 0.00000 0.76063 0.00098 0.76161 H 5 0.24356 0.00000 0.75518 0.00126 0.75644 O 6 -0.52578 1.99974 6.51386 0.01217 8.52578 C 7 0.76535 1.99925 3.19656 0.03883 5.23465 C 8 -0.08037 1.99840 4.06975 0.01223 6.08037 C 9 -0.03401 1.99837 4.02243 0.01321 6.03401 C 10 0.75597 1.99930 3.20503 0.03970 5.24403 O 11 -0.52797 1.99975 6.51668 0.01154 8.52797 C 12 -0.11857 1.99926 4.10267 0.01664 6.11857 C 13 -0.70933 1.99945 4.70244 0.00744 6.70933 H 14 0.24225 0.00000 0.75699 0.00076 0.75775 H 15 0.24688 0.00000 0.75195 0.00117 0.75312 H 16 0.23907 0.00000 0.75969 0.00124 0.76093 H 17 0.23250 0.00000 0.76638 0.00112 0.76750 H 18 0.23373 0.00000 0.76405 0.00222 0.76627 O 19 -0.55632 1.99980 6.53694 0.01958 8.55632 O 20 -0.52284 1.99980 6.50263 0.02041 8.52284 H 21 0.23849 0.00000 0.76020 0.00130 0.76151 H 22 0.22365 0.00000 0.77456 0.00179 0.77635 ======================================================================= * Total * -0.00000 23.99181 65.78037 0.22782 90.00000 Natural Population -------------------------------------------------------- Core 23.99181 ( 99.9659% of 24) Valence 65.78037 ( 99.6672% of 66) Natural Minimal Basis 89.77218 ( 99.7469% of 90) Natural Rydberg Basis 0.22782 ( 0.2531% of 90) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.04)2p( 3.06)3p( 0.01)3d( 0.01) C 2 [core]2S( 1.12)2p( 3.58) H 3 1S( 0.76) H 4 1S( 0.76) H 5 1S( 0.76) O 6 [core]2S( 1.61)2p( 4.90)3d( 0.01) C 7 [core]2S( 0.76)2p( 2.43)3S( 0.01)3p( 0.02)3d( 0.01) C 8 [core]2S( 0.94)2p( 3.13)3p( 0.01) C 9 [core]2S( 0.92)2p( 3.10)3p( 0.01) C 10 [core]2S( 0.76)2p( 2.44)3p( 0.03)3d( 0.01) O 11 [core]2S( 1.62)2p( 4.89)3d( 0.01) C 12 [core]2S( 1.04)2p( 3.06)3p( 0.01)3d( 0.01) C 13 [core]2S( 1.12)2p( 3.59) H 14 1S( 0.76) H 15 1S( 0.75) H 16 1S( 0.76) H 17 1S( 0.77) H 18 1S( 0.76) O 19 [core]2S( 1.70)2p( 4.83)3d( 0.02) O 20 [core]2S( 1.70)2p( 4.80)3d( 0.02) H 21 1S( 0.76) H 22 1S( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 88.03064 1.96936 12 27 0 6 8 4 0.18 2(2) 1.90 87.16255 2.83745 12 28 0 5 6 4 1.05 3(3) 1.90 87.71154 2.28846 12 27 0 6 8 4 0.18 4(4) 1.90 87.16255 2.83745 12 28 0 5 6 4 1.05 5(5) 1.90 87.71154 2.28846 12 27 0 6 8 4 0.18 6(6) 1.90 87.16255 2.83745 12 28 0 5 6 4 1.05 7(7) 1.90 87.71154 2.28846 12 27 0 6 8 4 0.18 8(8) 1.90 87.16255 2.83745 12 28 0 5 6 4 1.05 9(9) 1.90 87.71154 2.28846 12 27 0 6 8 4 0.18 10(1) 1.80 87.62245 2.37755 12 27 0 6 5 6 0.18 11(2) 1.80 87.57352 2.42648 12 27 0 6 3 5 0.71 12(3) 1.80 87.62245 2.37755 12 27 0 6 5 6 0.18 13(1) 1.70 88.58516 1.41484 12 25 0 8 0 4 0.18 14(2) 1.70 88.58516 1.41484 12 25 0 8 0 4 0.18 15(1) 1.60 88.58516 1.41484 12 25 0 8 0 4 0.18 16(2) 1.60 88.58516 1.41484 12 25 0 8 0 4 0.18 17(1) 1.50 88.58516 1.41484 12 25 0 8 0 4 0.18 18(2) 1.50 88.58516 1.41484 12 25 0 8 0 4 0.18 19(1) 1.60 88.58516 1.41484 12 25 0 8 0 4 0.18 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 8 1 low occupancy (<1.9990e) core orbital found on C 9 -------------------------------------------------------- Core 23.99181 ( 99.966% of 24) Valence Lewis 64.59335 ( 97.869% of 66) ================== ============================ Total Lewis 88.58516 ( 98.428% of 90) ----------------------------------------------------- Valence non-Lewis 1.26911 ( 1.410% of 90) Rydberg non-Lewis 0.14573 ( 0.162% of 90) ================== ============================ Total non-Lewis 1.41484 ( 1.572% of 90) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99318) BD ( 1) C 1 - C 2 ( 50.25%) 0.7089* C 1 s( 29.87%)p 2.35( 70.09%)d 0.00( 0.04%) 0.0001 0.5464 -0.0099 0.0023 0.0597 -0.0030 0.5053 0.0145 -0.6646 -0.0038 0.0012 -0.0023 -0.0178 -0.0036 0.0100 ( 49.75%) 0.7053* C 2 s( 27.34%)p 2.66( 72.62%)d 0.00( 0.04%) 0.0002 0.5226 -0.0142 0.0015 -0.0575 -0.0016 -0.5425 -0.0085 0.6545 0.0101 0.0013 -0.0018 -0.0179 -0.0076 0.0080 2. (1.98757) BD ( 1) C 1 - O 6 ( 30.61%) 0.5532* C 1 s( 18.72%)p 4.33( 81.01%)d 0.01( 0.27%) 0.0001 0.4317 -0.0276 -0.0032 -0.0975 -0.0313 -0.8433 -0.0313 -0.2959 -0.0003 0.0092 0.0027 0.0269 -0.0393 -0.0188 ( 69.39%) 0.8330* O 6 s( 29.81%)p 2.35( 70.13%)d 0.00( 0.06%) -0.0002 0.5460 -0.0029 0.0002 0.1632 -0.0137 0.7758 0.0009 0.2694 0.0021 0.0165 0.0060 0.0111 -0.0064 -0.0131 3. (1.98322) BD ( 1) C 1 - H 21 ( 62.12%) 0.7882* C 1 s( 25.46%)p 2.92( 74.46%)d 0.00( 0.08%) 0.0002 -0.5046 -0.0040 0.0004 0.6961 -0.0172 -0.1693 0.0165 -0.4804 -0.0007 0.0068 0.0207 -0.0036 -0.0165 0.0000 ( 37.88%) 0.6155* H 21 s(100.00%) -1.0000 -0.0028 4. (1.98648) BD ( 1) C 1 - H 22 ( 61.66%) 0.7852* C 1 s( 26.03%)p 2.84( 73.90%)d 0.00( 0.08%) 0.0000 0.5099 0.0178 -0.0002 0.7072 -0.0210 0.0071 0.0090 0.4879 0.0120 -0.0007 0.0215 -0.0008 0.0174 0.0003 ( 38.34%) 0.6192* H 22 s(100.00%) 1.0000 0.0044 5. (1.98175) BD ( 1) C 2 - H 3 ( 61.96%) 0.7871* C 2 s( 23.92%)p 3.18( 76.01%)d 0.00( 0.06%) -0.0001 0.4891 0.0032 -0.0006 0.0615 0.0006 0.8184 0.0015 0.2938 -0.0140 0.0029 0.0012 0.0155 -0.0181 -0.0066 ( 38.04%) 0.6168* H 3 s(100.00%) 1.0000 0.0004 6. (1.98913) BD ( 1) C 2 - H 4 ( 61.99%) 0.7873* C 2 s( 24.35%)p 3.10( 75.59%)d 0.00( 0.06%) 0.0000 0.4934 0.0041 -0.0004 0.7047 -0.0073 -0.1763 0.0125 -0.4776 -0.0070 -0.0077 -0.0188 0.0049 0.0132 -0.0025 ( 38.01%) 0.6165* H 4 s(100.00%) 1.0000 0.0010 7. (1.98919) BD ( 1) C 2 - H 5 ( 62.26%) 0.7890* C 2 s( 24.41%)p 3.09( 75.53%)d 0.00( 0.06%) -0.0000 -0.4940 -0.0041 0.0004 0.7039 -0.0095 0.0606 -0.0087 0.5060 0.0059 -0.0030 -0.0198 -0.0020 -0.0139 0.0011 ( 37.74%) 0.6143* H 5 s(100.00%) -1.0000 -0.0014 8. (1.99260) BD ( 1) O 6 - C 7 ( 68.15%) 0.8255* O 6 s( 32.51%)p 2.07( 67.43%)d 0.00( 0.06%) -0.0001 0.5701 -0.0064 -0.0003 0.6455 -0.0011 -0.4853 -0.0111 -0.1482 -0.0043 -0.0144 -0.0044 0.0018 0.0156 -0.0128 ( 31.85%) 0.5643* C 7 s( 29.25%)p 2.41( 70.50%)d 0.01( 0.25%) -0.0002 0.5408 -0.0034 -0.0045 -0.6506 -0.0469 0.5083 -0.0017 0.1454 -0.0012 -0.0432 -0.0137 0.0084 0.0029 -0.0182 9. (1.98482) BD ( 1) C 7 - C 8 ( 46.67%) 0.6832* C 7 s( 35.94%)p 1.78( 63.98%)d 0.00( 0.08%) -0.0000 0.5989 0.0260 0.0054 0.7393 -0.0046 0.2695 -0.0166 0.1426 -0.0056 0.0199 0.0088 -0.0008 0.0160 -0.0063 ( 53.33%) 0.7303* C 8 s( 46.74%)p 1.14( 53.23%)d 0.00( 0.04%) -0.0005 0.6835 0.0109 -0.0057 -0.6890 0.0278 -0.2088 -0.0037 -0.1147 0.0005 0.0091 0.0053 0.0006 0.0135 -0.0075 10. (1.99302) BD ( 1) C 7 - O 20 ( 35.00%) 0.5916* C 7 s( 34.60%)p 1.89( 65.31%)d 0.00( 0.09%) -0.0004 0.5872 -0.0340 -0.0053 -0.1514 -0.0213 -0.7393 -0.0478 -0.2837 -0.0187 0.0090 0.0028 0.0149 -0.0240 -0.0053 ( 65.00%) 0.8062* O 20 s( 40.64%)p 1.45( 58.98%)d 0.01( 0.38%) 0.0000 0.6372 -0.0184 0.0006 0.1286 0.0003 0.7114 -0.0114 0.2588 -0.0041 0.0167 0.0058 0.0328 -0.0460 -0.0177 11. (1.97656) BD ( 2) C 7 - O 20 ( 32.45%) 0.5696* C 7 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) -0.0000 0.0032 -0.0009 -0.0005 -0.0574 0.0014 -0.3445 0.0110 0.9355 -0.0304 0.0023 0.0003 -0.0314 -0.0132 -0.0231 ( 67.55%) 0.8219* O 20 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0039 -0.0001 0.0000 -0.0558 0.0006 -0.3349 0.0033 0.9387 -0.0093 -0.0065 0.0089 0.0440 0.0175 0.0326 12. (1.98439) BD ( 1) C 8 - C 9 ( 50.02%) 0.7072* C 8 s( 53.14%)p 0.88( 46.82%)d 0.00( 0.04%) -0.0002 0.7286 -0.0221 0.0053 0.6527 0.0118 0.1853 -0.0013 0.0874 -0.0015 0.0085 0.0045 0.0012 0.0152 -0.0099 ( 49.98%) 0.7070* C 9 s( 53.28%)p 0.88( 46.68%)d 0.00( 0.04%) -0.0002 0.7297 -0.0167 0.0051 -0.6567 -0.0075 -0.1638 -0.0020 -0.0932 0.0002 0.0084 0.0041 0.0010 0.0151 -0.0096 13. (1.91493) BD ( 2) C 8 - C 9 ( 51.63%) 0.7186* C 8 s( 0.03%)p99.99( 99.92%)d 1.43( 0.05%) 0.0001 0.0168 0.0066 -0.0005 -0.2126 0.0012 0.2370 0.0015 0.9475 0.0098 0.0057 0.0180 0.0067 -0.0067 0.0042 ( 48.37%) 0.6955* C 9 s( 0.03%)p99.99( 99.91%)d 1.90( 0.06%) -0.0001 -0.0171 0.0030 0.0005 -0.2129 0.0033 0.2383 0.0012 0.9470 0.0115 -0.0026 -0.0221 -0.0055 0.0050 -0.0045 14. (1.90567) BD ( 3) C 8 - C 9 ( 48.95%) 0.6996* C 8 s( 0.02%)p99.99( 99.93%)d 2.89( 0.05%) 0.0000 0.0042 0.0130 -0.0004 -0.2302 -0.0010 0.9302 0.0082 -0.2845 -0.0037 0.0194 -0.0049 0.0013 -0.0117 -0.0011 ( 51.05%) 0.7145* C 9 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0000 -0.0009 0.0073 -0.0007 -0.1958 0.0052 0.9394 0.0086 -0.2804 -0.0039 -0.0177 0.0080 0.0002 0.0078 0.0013 15. (1.97773) BD ( 1) C 9 - C 10 ( 52.44%) 0.7241* C 9 s( 46.60%)p 1.14( 53.36%)d 0.00( 0.04%) -0.0003 0.6826 0.0067 -0.0052 0.6962 -0.0206 0.1826 -0.0068 0.1230 -0.0001 0.0070 0.0060 0.0022 0.0132 -0.0100 ( 47.56%) 0.6897* C 10 s( 35.53%)p 1.81( 64.40%)d 0.00( 0.07%) -0.0003 0.5958 0.0150 0.0048 -0.7682 0.0197 -0.1935 0.0039 -0.1268 0.0037 0.0065 0.0125 0.0058 0.0155 -0.0156 16. (1.99201) BD ( 1) C 10 - O 11 ( 31.90%) 0.5648* C 10 s( 29.42%)p 2.39( 70.34%)d 0.01( 0.25%) -0.0002 0.5423 0.0024 -0.0053 0.4609 -0.0033 0.2604 0.0095 -0.6492 -0.0396 0.0103 -0.0359 -0.0212 0.0017 0.0251 ( 68.10%) 0.8252* O 11 s( 32.24%)p 2.10( 67.69%)d 0.00( 0.06%) -0.0000 0.5678 -0.0072 0.0002 -0.3797 -0.0082 -0.2519 -0.0035 0.6850 0.0038 0.0029 -0.0098 -0.0110 -0.0000 0.0199 17. (1.99577) BD ( 1) C 10 - O 19 ( 34.91%) 0.5908* C 10 s( 35.00%)p 1.85( 64.90%)d 0.00( 0.10%) -0.0001 0.5912 -0.0224 -0.0030 0.3462 0.0178 -0.0281 -0.0071 0.7241 0.0607 -0.0044 0.0214 -0.0004 -0.0000 0.0221 ( 65.09%) 0.8068* O 19 s( 40.64%)p 1.45( 58.98%)d 0.01( 0.38%) 0.0000 0.6373 -0.0152 0.0010 -0.3206 0.0033 0.0614 -0.0014 -0.6951 0.0113 -0.0045 0.0401 -0.0063 0.0067 0.0454 18. (1.97950) BD ( 2) C 10 - O 19 ( 31.54%) 0.5616* C 10 s( 0.01%)p 1.00( 99.82%)d 0.00( 0.17%) -0.0000 -0.0097 0.0008 -0.0004 -0.2743 0.0067 0.9441 -0.0249 0.1758 -0.0067 0.0135 -0.0079 0.0364 -0.0001 0.0121 ( 68.46%) 0.8274* O 19 s( 0.01%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 -0.0081 -0.0002 -0.0004 -0.2559 0.0023 0.9452 -0.0085 0.1940 -0.0016 -0.0226 0.0093 -0.0496 0.0020 -0.0176 19. (1.98604) BD ( 1) O 11 - C 12 ( 69.76%) 0.8352* O 11 s( 28.44%)p 2.51( 71.50%)d 0.00( 0.07%) -0.0001 0.5333 -0.0006 0.0002 0.8114 -0.0016 0.2200 0.0044 0.0891 -0.0145 0.0068 0.0169 0.0017 0.0177 -0.0022 ( 30.24%) 0.5499* C 12 s( 18.27%)p 4.46( 81.46%)d 0.01( 0.27%) 0.0001 0.4266 -0.0259 -0.0031 -0.8644 -0.0328 -0.2493 0.0089 -0.0557 -0.0308 0.0225 0.0059 0.0013 0.0393 -0.0254 20. (1.99231) BD ( 1) C 12 - C 13 ( 50.34%) 0.7095* C 12 s( 30.05%)p 2.33( 69.90%)d 0.00( 0.04%) 0.0001 0.5481 -0.0094 0.0023 0.4717 0.0151 -0.6878 -0.0023 -0.0566 -0.0048 -0.0166 -0.0015 0.0021 -0.0088 -0.0084 ( 49.66%) 0.7047* C 13 s( 27.14%)p 2.68( 72.82%)d 0.00( 0.04%) 0.0003 0.5208 -0.0143 0.0015 -0.5107 -0.0068 0.6814 0.0114 0.0533 0.0009 -0.0175 -0.0015 0.0018 -0.0049 -0.0107 21. (1.98416) BD ( 1) C 12 - H 17 ( 61.81%) 0.7862* C 12 s( 25.41%)p 2.93( 74.51%)d 0.00( 0.08%) -0.0002 0.5041 0.0024 -0.0006 0.1325 -0.0129 0.5459 0.0006 -0.6550 0.0177 0.0027 -0.0043 -0.0225 -0.0106 0.0118 ( 38.19%) 0.6180* H 17 s(100.00%) 1.0000 0.0023 22. (1.98851) BD ( 1) C 12 - H 18 ( 62.19%) 0.7886* C 12 s( 26.33%)p 2.79( 73.59%)d 0.00( 0.07%) 0.0000 0.5129 0.0171 -0.0001 0.0868 0.0069 0.4064 0.0098 0.7502 -0.0174 0.0011 0.0033 0.0189 -0.0064 0.0182 ( 37.81%) 0.6149* H 18 s(100.00%) 1.0000 0.0049 23. (1.98103) BD ( 1) C 13 - H 14 ( 61.94%) 0.7870* C 13 s( 23.88%)p 3.19( 76.06%)d 0.00( 0.06%) -0.0001 0.4886 0.0030 -0.0006 0.8348 0.0006 0.2512 -0.0144 0.0216 -0.0006 0.0141 0.0013 0.0004 0.0162 -0.0126 ( 38.06%) 0.6169* H 14 s(100.00%) 1.0000 0.0002 24. (1.98917) BD ( 1) C 13 - H 15 ( 62.43%) 0.7902* C 13 s( 24.63%)p 3.06( 75.31%)d 0.00( 0.06%) -0.0000 -0.4963 -0.0044 0.0003 0.1452 -0.0114 0.5395 0.0051 -0.6638 0.0085 -0.0045 0.0061 0.0200 0.0063 -0.0100 ( 37.57%) 0.6129* H 15 s(100.00%) -1.0000 -0.0015 25. (1.98952) BD ( 1) C 13 - H 16 ( 62.04%) 0.7876* C 13 s( 24.37%)p 3.10( 75.57%)d 0.00( 0.06%) -0.0000 -0.4936 -0.0041 0.0004 0.1418 -0.0096 0.4246 0.0083 0.7450 -0.0072 -0.0034 -0.0065 -0.0173 0.0033 -0.0156 ( 37.96%) 0.6161* H 16 s(100.00%) -1.0000 -0.0013 26. (1.99924) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 -0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 27. (1.99944) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0002 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 28. (1.99974) CR ( 1) O 6 s(100.00%) 1.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 29. (1.99925) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 -0.0002 -0.0000 -0.0002 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 30. (1.99841) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 -0.0000 -0.0000 -0.0002 0.0000 -0.0001 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 31. (1.99837) CR ( 1) C 9 s(100.00%) 1.0000 0.0004 -0.0000 -0.0000 0.0001 -0.0000 0.0001 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 32. (1.99930) CR ( 1) C 10 s(100.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 33. (1.99975) CR ( 1) O 11 s(100.00%) 1.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 34. (1.99926) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0002 -0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 35. (1.99945) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0002 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 36. (1.99979) CR ( 1) O 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0003 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 37. (1.99980) CR ( 1) O 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 -0.0003 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 38. (1.95472) LP ( 1) O 6 s( 37.62%)p 1.66( 62.31%)d 0.00( 0.06%) -0.0001 0.6134 0.0020 -0.0003 -0.7440 0.0024 -0.2302 -0.0001 -0.1285 0.0001 -0.0127 -0.0055 0.0008 -0.0193 0.0086 39. (1.78392) LP ( 2) O 6 s( 0.03%)p99.99( 99.86%)d 3.66( 0.11%) -0.0000 0.0172 -0.0028 -0.0000 -0.0466 -0.0008 -0.3295 0.0027 0.9423 -0.0004 -0.0113 0.0311 0.0019 -0.0005 0.0039 40. (1.96209) LP ( 1) O 11 s( 39.30%)p 1.54( 60.64%)d 0.00( 0.06%) -0.0002 0.6269 0.0010 -0.0007 -0.3453 0.0030 0.0373 0.0004 -0.6970 0.0013 0.0039 -0.0171 0.0010 0.0003 -0.0166 41. (1.77374) LP ( 2) O 11 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.10%) 0.0000 -0.0024 0.0026 0.0002 0.2777 -0.0026 -0.9411 0.0012 -0.1902 0.0008 -0.0060 0.0079 -0.0288 -0.0028 -0.0103 42. (1.97826) LP ( 1) O 19 s( 59.26%)p 0.69( 40.70%)d 0.00( 0.05%) -0.0004 0.7697 0.0076 -0.0007 0.2335 0.0008 -0.0516 0.0005 0.5914 -0.0010 0.0007 -0.0125 0.0032 -0.0031 -0.0173 43. (1.82525) LP ( 2) O 19 s( 0.07%)p99.99( 99.66%)d 3.82( 0.27%) 0.0001 0.0263 0.0037 -0.0008 0.8798 0.0084 0.3112 0.0027 -0.3544 -0.0032 -0.0028 -0.0345 -0.0163 -0.0187 0.0298 44. (1.97969) LP ( 1) O 20 s( 59.30%)p 0.69( 40.66%)d 0.00( 0.05%) -0.0004 0.7700 0.0094 -0.0005 -0.0800 0.0009 -0.5932 -0.0013 -0.2196 -0.0004 -0.0042 -0.0016 -0.0122 0.0153 0.0076 45. (1.81742) LP ( 2) O 20 s( 0.04%)p99.99( 99.68%)d 6.57( 0.28%) 0.0001 0.0206 0.0006 -0.0003 -0.9854 -0.0084 0.1601 0.0011 -0.0016 -0.0002 -0.0465 -0.0179 0.0034 -0.0175 0.0002 46. (0.00286) RY*( 1) C 1 s( 0.87%)p99.99( 92.26%)d 7.92( 6.87%) -0.0000 0.0194 0.0817 -0.0403 0.0136 0.8502 -0.0432 0.4408 -0.0081 0.0580 0.0861 -0.1860 -0.1448 0.0259 -0.0714 47. (0.00242) RY*( 2) C 1 s( 2.37%)p29.15( 69.19%)d11.98( 28.43%) -0.0000 0.0005 0.1499 -0.0354 -0.0370 -0.4115 -0.0096 0.7207 0.0089 -0.0414 0.3465 0.2770 -0.2262 -0.0851 -0.1705 48. (0.00150) RY*( 3) C 1 s( 29.39%)p 0.03( 0.77%)d 2.38( 69.84%) -0.0000 0.0046 0.5416 -0.0228 -0.0128 0.0305 -0.0213 0.0687 -0.0294 0.0237 0.1724 0.1624 0.4767 0.4684 0.4424 49. (0.00078) RY*( 4) C 1 s( 1.46%)p49.33( 71.81%)d18.36( 26.74%) -0.0000 0.0061 -0.0789 0.0911 0.0041 -0.0065 -0.0284 0.0793 0.0021 -0.8432 -0.1792 -0.0640 -0.2987 0.2722 0.2604 50. (0.00047) RY*( 5) C 1 s( 4.74%)p 2.42( 11.49%)d17.67( 83.77%) -0.0000 0.0033 0.2152 0.0331 -0.0127 -0.0404 -0.0127 0.3086 -0.0073 0.1328 -0.8811 0.1816 0.0617 -0.1482 0.0516 51. (0.00028) RY*( 6) C 1 s( 3.58%)p 5.21( 18.66%)d21.73( 77.76%) 0.0000 0.0000 0.1219 0.1446 0.0149 -0.0307 0.0309 0.1409 0.0129 -0.4055 0.0584 -0.3556 0.6254 -0.4563 -0.2200 52. (0.00020) RY*( 7) C 1 s( 43.59%)p 0.15( 6.70%)d 1.14( 49.70%) -0.0000 0.0007 0.6543 0.0888 0.0042 -0.1742 -0.0170 -0.1620 -0.0108 0.1000 0.0007 -0.5493 -0.4329 -0.0885 -0.0045 53. (0.00006) RY*( 8) C 1 s( 16.17%)p 1.64( 26.57%)d 3.54( 57.26%) 54. (0.00001) RY*( 9) C 1 s( 96.14%)p 0.02( 1.81%)d 0.02( 2.05%) 55. (0.00002) RY*(10) C 1 s( 1.62%)p 0.79( 1.28%)d59.97( 97.10%) 56. (0.00172) RY*( 1) C 2 s( 0.06%)p99.99( 85.24%)d99.99( 14.70%) 0.0000 0.0001 0.0229 0.0058 -0.0192 -0.8727 0.0047 0.2525 0.0016 0.1632 0.1316 -0.3494 0.0412 0.0717 0.0285 57. (0.00129) RY*( 2) C 2 s( 1.12%)p81.32( 90.87%)d 7.17( 8.01%) -0.0000 -0.0033 0.1051 -0.0107 0.0046 0.2620 0.0038 0.8609 0.0158 0.3141 -0.0708 0.1413 0.0108 0.1513 0.1792 58. (0.00046) RY*( 3) C 2 s( 24.69%)p 3.02( 74.56%)d 0.03( 0.75%) -0.0000 -0.0072 0.4968 -0.0073 -0.0035 -0.0719 -0.0162 0.2380 0.0180 -0.8265 -0.0067 0.0097 -0.0216 0.0585 0.0591 59. (0.00017) RY*( 4) C 2 s( 41.44%)p 0.57( 23.42%)d 0.85( 35.14%) 0.0000 0.0067 0.6237 0.1590 0.0034 -0.0288 0.0137 -0.3471 0.0019 0.3357 -0.1177 0.0472 -0.2222 0.2895 0.4496 60. (0.00011) RY*( 5) C 2 s( 30.77%)p 0.21( 6.52%)d 2.04( 62.72%) -0.0000 0.0021 0.5074 0.2241 0.0035 -0.0635 -0.0168 0.0375 -0.0019 0.2438 0.0479 0.2298 0.1517 -0.4643 -0.5775 61. (0.00001) RY*( 6) C 2 s( 0.48%)p 5.20( 2.50%)d99.99( 97.02%) 62. (0.00001) RY*( 7) C 2 s( 3.56%)p 3.88( 13.79%)d23.25( 82.66%) 63. (0.00001) RY*( 8) C 2 s( 0.60%)p 2.13( 1.28%)d99.99( 98.12%) 64. (0.00000) RY*( 9) C 2 s( 0.09%)p 3.26( 0.31%)d99.99( 99.60%) 65. (0.00000) RY*(10) C 2 s( 97.19%)p 0.02( 1.76%)d 0.01( 1.05%) 66. (0.00087) RY*( 1) H 3 s(100.00%) -0.0004 1.0000 67. (0.00098) RY*( 1) H 4 s(100.00%) -0.0010 1.0000 68. (0.00126) RY*( 1) H 5 s(100.00%) -0.0014 1.0000 69. (0.00228) RY*( 1) O 6 s( 24.57%)p 2.81( 69.09%)d 0.26( 6.33%) 0.0000 0.0086 0.4917 -0.0619 0.0023 0.6115 0.0025 -0.0907 0.0009 0.5557 0.1263 0.1137 0.0279 0.1803 0.0338 70. (0.00197) RY*( 2) O 6 s( 3.36%)p27.14( 91.10%)d 1.65( 5.54%) 0.0000 0.0081 0.1754 -0.0525 0.0034 0.4889 0.0025 0.4826 0.0005 -0.6626 0.1376 0.0570 -0.1720 0.0336 -0.0503 71. (0.00147) RY*( 3) O 6 s( 64.50%)p 0.50( 32.25%)d 0.05( 3.25%) -0.0000 -0.0015 0.8000 0.0709 -0.0015 -0.3914 0.0017 -0.2836 0.0041 -0.2981 -0.1270 -0.0628 -0.0672 0.0877 -0.0135 72. (0.00054) RY*( 4) O 6 s( 3.33%)p22.51( 74.91%)d 6.54( 21.77%) -0.0000 0.0028 0.1569 0.0931 0.0027 -0.2566 0.0033 0.7556 0.0016 0.3352 -0.3637 -0.1888 -0.0845 0.2063 0.0087 73. (0.00021) RY*( 5) O 6 s( 0.08%)p44.57( 3.74%)d99.99( 96.18%) 0.0000 0.0000 0.0205 0.0205 0.0031 -0.0606 -0.0023 -0.0194 -0.0042 0.1825 0.0281 0.2177 -0.7674 -0.3730 -0.4307 74. (0.00006) RY*( 6) O 6 s( 37.39%)p 0.08( 2.95%)d 1.60( 59.66%) 75. (0.00004) RY*( 7) O 6 s( 23.69%)p 0.93( 21.93%)d 2.30( 54.38%) 76. (0.00002) RY*( 8) O 6 s( 36.91%)p 0.08( 2.84%)d 1.63( 60.25%) 77. (0.00002) RY*( 9) O 6 s( 4.31%)p 0.15( 0.67%)d22.06( 95.03%) 78. (0.00002) RY*(10) O 6 s( 1.89%)p 0.42( 0.80%)d51.47( 97.31%) 79. (0.01392) RY*( 1) C 7 s( 19.38%)p 4.14( 80.26%)d 0.02( 0.36%) 0.0000 0.0498 0.4339 -0.0551 -0.0188 0.3110 -0.0367 0.7849 -0.0142 0.2964 0.0374 0.0152 0.0315 0.0029 -0.0314 80. (0.00849) RY*( 2) C 7 s( 0.52%)p99.99( 63.11%)d69.81( 36.37%) -0.0000 -0.0228 -0.0027 0.0684 0.0517 -0.7319 -0.0261 0.2939 -0.0058 0.0757 -0.5311 -0.2001 0.0800 -0.1818 -0.0454 81. (0.00355) RY*( 3) C 7 s( 0.97%)p 0.35( 0.34%)d99.99( 98.69%) 0.0000 -0.0020 0.0979 0.0094 0.0005 -0.0159 0.0088 -0.0272 -0.0371 -0.0312 -0.1166 0.3852 -0.7165 -0.2667 -0.4903 82. (0.00268) RY*( 4) C 7 s( 39.87%)p 0.65( 25.96%)d 0.86( 34.17%) 0.0000 -0.0178 0.6238 0.0965 -0.0276 -0.4831 -0.0209 -0.1530 -0.0037 -0.0392 0.3801 0.1436 -0.0396 0.4184 0.0057 83. (0.00226) RY*( 5) C 7 s( 10.34%)p 1.60( 16.50%)d 7.07( 73.16%) 0.0000 0.0002 0.3170 -0.0542 0.0060 0.3117 -0.0293 -0.2547 -0.0059 -0.0447 -0.6589 -0.2325 -0.0687 0.4749 -0.1148 84. (0.00109) RY*( 6) C 7 s( 0.80%)p51.94( 41.42%)d72.46( 57.78%) -0.0000 -0.0019 0.0854 -0.0260 -0.0018 0.0075 -0.0082 -0.2720 0.0320 0.5823 -0.2559 0.6175 0.2540 -0.1164 0.2300 85. (0.00080) RY*( 7) C 7 s( 31.03%)p 0.37( 11.49%)d 1.85( 57.49%) -0.0000 -0.0126 0.5283 -0.1763 -0.0024 0.0949 0.0132 -0.2910 0.0006 -0.1449 0.0289 -0.2611 0.2273 -0.6718 -0.0541 86. (0.00027) RY*( 8) C 7 s( 11.02%)p 4.72( 52.05%)d 3.35( 36.93%) 0.0000 0.0048 -0.0410 0.3294 -0.0037 0.0085 -0.0062 -0.2127 0.0108 0.6892 0.1913 -0.5117 -0.2361 -0.0375 -0.1173 87. (0.00018) RY*( 9) C 7 s( 81.39%)p 0.11( 9.13%)d 0.12( 9.48%) 0.0000 0.0092 0.1197 0.8941 -0.0108 0.1554 0.0010 0.0426 -0.0045 -0.2553 -0.1232 0.1126 0.0201 -0.1416 0.2156 88. (0.00001) RY*(10) C 7 s( 4.89%)p 0.03( 0.13%)d19.42( 94.98%) 89. (0.00395) RY*( 1) C 8 s( 77.49%)p 0.28( 21.90%)d 0.01( 0.61%) 0.0000 0.0178 0.8781 0.0588 0.0169 -0.4423 -0.0065 -0.1307 0.0016 -0.0776 0.0002 -0.0131 -0.0288 0.0698 -0.0143 90. (0.00221) RY*( 2) C 8 s( 0.59%)p99.99( 98.11%)d 2.19( 1.30%) -0.0000 -0.0163 0.0653 -0.0371 0.0064 0.4264 0.0072 -0.8602 0.0017 -0.2433 0.0916 0.0459 -0.0266 0.0360 0.0215 91. (0.00139) RY*( 3) C 8 s( 18.21%)p 4.00( 72.80%)d 0.49( 8.99%) -0.0000 -0.0169 0.4250 0.0350 0.0179 0.7490 0.0041 0.3227 0.0004 0.2500 -0.1837 -0.0408 -0.1151 0.2018 0.0220 92. (0.00048) RY*( 4) C 8 s( 0.10%)p99.99( 53.91%)d99.99( 45.99%) -0.0000 -0.0016 0.0258 0.0182 0.0003 0.0807 0.0027 0.2406 -0.0046 -0.6889 -0.2456 0.5202 0.2410 0.1040 0.2451 93. (0.00024) RY*( 5) C 8 s( 11.96%)p 0.43( 5.17%)d 6.93( 82.87%) -0.0000 -0.0028 0.1445 0.3142 0.0117 0.1728 -0.0209 0.1138 -0.0093 0.0909 0.6463 0.2919 0.2484 -0.5115 0.0492 94. (0.00016) RY*( 6) C 8 s( 14.86%)p 2.46( 36.54%)d 3.27( 48.60%) -0.0000 -0.0025 -0.0175 0.3851 -0.0051 0.0979 -0.0062 0.1802 0.0188 -0.5682 0.2020 -0.6344 -0.1423 0.0135 -0.1496 95. (0.00011) RY*( 7) C 8 s( 75.68%)p 0.11( 8.40%)d 0.21( 15.92%) 0.0000 0.0013 -0.1149 0.8623 -0.0123 -0.0849 0.0090 -0.1706 -0.0059 0.2176 -0.3351 0.1635 0.0053 0.1419 0.0067 96. (0.00003) RY*( 8) C 8 s( 0.10%)p19.08( 1.88%)d99.99( 98.02%) 97. (0.00003) RY*( 9) C 8 s( 0.64%)p 1.17( 0.74%)d99.99( 98.62%) 98. (0.00001) RY*(10) C 8 s( 0.44%)p 1.50( 0.66%)d99.99( 98.90%) 99. (0.00408) RY*( 1) C 9 s( 67.00%)p 0.49( 32.51%)d 0.01( 0.48%) 0.0000 0.0121 0.8176 0.0383 -0.0057 0.3655 -0.0103 -0.0022 -0.0087 0.4374 0.0038 -0.0233 -0.0024 0.0407 -0.0512 100. (0.00365) RY*( 2) C 9 s( 5.40%)p17.38( 93.93%)d 0.12( 0.67%) 0.0000 0.0123 0.2303 0.0290 0.0024 0.4500 -0.0066 0.2698 0.0076 -0.8148 0.0066 -0.0768 -0.0217 0.0112 -0.0122 101. (0.00147) RY*( 3) C 9 s( 24.21%)p 2.91( 70.40%)d 0.22( 5.39%) -0.0000 -0.0138 0.4917 -0.0135 -0.0162 -0.7452 -0.0009 -0.2084 -0.0029 -0.3240 0.0526 -0.1673 0.0075 0.0092 -0.1517 102. (0.00072) RY*( 4) C 9 s( 1.43%)p49.70( 71.18%)d19.13( 27.39%) 0.0000 0.0002 0.0391 0.1131 -0.0005 -0.2386 0.0046 0.7965 0.0003 0.1426 0.4479 0.0102 0.1318 -0.2349 0.0259 103. (0.00022) RY*( 5) C 9 s( 2.54%)p 0.85( 2.15%)d37.55( 95.32%) -0.0000 -0.0068 0.1365 -0.0819 -0.0081 -0.0909 -0.0056 -0.0036 0.0240 -0.1118 -0.0807 0.9267 0.2724 0.0466 0.1074 104. (0.00016) RY*( 6) C 9 s( 48.84%)p 0.20( 9.54%)d 0.85( 41.62%) -0.0000 -0.0007 0.0069 0.6988 0.0077 -0.1491 -0.0123 0.2680 0.0010 0.0341 -0.5471 0.0164 -0.1195 0.3150 0.0562 105. (0.00007) RY*( 7) C 9 s( 38.29%)p 0.42( 16.07%)d 1.19( 45.64%) 106. (0.00004) RY*( 8) C 9 s( 0.28%)p 2.67( 0.74%)d99.99( 98.99%) 107. (0.00001) RY*( 9) C 9 s( 2.68%)p 0.43( 1.15%)d35.87( 96.17%) 108. (0.00002) RY*(10) C 9 s( 9.41%)p 0.26( 2.43%)d 9.36( 88.15%) 109. (0.01788) RY*( 1) C 10 s( 5.50%)p17.03( 93.76%)d 0.13( 0.73%) -0.0000 0.0200 0.2336 -0.0079 -0.0006 -0.2614 -0.0160 0.1256 0.0765 -0.9206 0.0229 -0.0695 -0.0279 0.0127 0.0322 110. (0.00604) RY*( 2) C 10 s( 7.14%)p 5.75( 41.08%)d 7.25( 51.78%) 0.0000 0.0167 0.2658 0.0228 0.0251 -0.5966 0.0092 -0.1746 -0.0243 0.1518 -0.0356 0.5485 0.3134 0.1898 -0.2852 111. (0.00361) RY*( 3) C 10 s( 0.09%)p 5.97( 0.57%)d99.99( 99.34%) 0.0000 -0.0014 0.0298 0.0079 0.0027 -0.0466 -0.0373 -0.0251 -0.0054 0.0380 -0.0341 -0.3672 0.7964 0.1640 0.4430 112. (0.00282) RY*( 4) C 10 s( 16.66%)p 1.14( 18.98%)d 3.86( 64.36%) 0.0000 -0.0042 0.3984 0.0886 -0.0280 -0.3674 0.0017 -0.0620 0.0005 0.2241 -0.1598 -0.0489 -0.3596 -0.3165 0.6215 113. (0.00186) RY*( 5) C 10 s( 59.87%)p 0.57( 34.01%)d 0.10( 6.13%) -0.0000 -0.0115 0.7596 -0.1466 0.0263 0.5805 0.0029 0.0445 -0.0015 0.0206 0.0248 0.1955 0.0688 0.1329 0.0045 114. (0.00129) RY*( 6) C 10 s( 4.94%)p 8.64( 42.68%)d10.61( 52.38%) -0.0000 0.0013 0.2004 -0.0960 -0.0042 -0.2428 0.0226 0.5620 0.0202 0.2260 -0.2662 -0.4487 -0.1544 0.3861 -0.2805 115. (0.00097) RY*( 7) C 10 s( 9.34%)p 1.75( 16.35%)d 7.96( 74.31%) -0.0000 0.0048 0.2415 -0.1871 0.0035 -0.1753 -0.0179 -0.3468 0.0179 0.1089 0.6627 -0.4630 -0.0447 -0.1324 -0.2648 116. (0.00041) RY*( 8) C 10 s( 3.98%)p12.60( 50.13%)d11.53( 45.89%) -0.0000 -0.0021 0.0032 0.1994 0.0021 -0.0460 0.0076 0.7001 -0.0028 0.0951 0.5054 0.2144 0.1784 -0.3510 0.0493 117. (0.00021) RY*( 9) C 10 s( 88.70%)p 0.03( 2.92%)d 0.09( 8.38%) -0.0000 0.0051 0.1648 0.9273 0.0145 0.0928 0.0003 -0.1424 0.0064 -0.0065 -0.0602 -0.1865 0.0141 0.0073 -0.2125 118. (0.00001) RY*(10) C 10 s( 3.82%)p 0.02( 0.06%)d25.14( 96.11%) 119. (0.00269) RY*( 1) O 11 s( 47.19%)p 0.99( 46.64%)d 0.13( 6.17%) 0.0000 0.0089 0.6855 -0.0431 0.0038 0.2064 0.0010 0.1906 0.0019 0.6225 -0.0431 0.1653 0.0714 -0.0909 0.1384 120. (0.00190) RY*( 2) O 11 s( 2.28%)p39.78( 90.74%)d 3.06( 6.98%) 0.0000 0.0035 0.1505 -0.0123 0.0017 0.4282 0.0011 -0.8492 0.0020 -0.0535 -0.2472 0.0225 -0.0422 0.0798 -0.0082 121. (0.00073) RY*( 3) O 11 s( 32.41%)p 1.46( 47.40%)d 0.62( 20.19%) -0.0000 -0.0039 0.5141 0.2447 -0.0004 0.2721 0.0011 0.2368 0.0073 -0.5863 0.0675 -0.3984 -0.1915 -0.0436 0.0025 122. (0.00065) RY*( 4) O 11 s( 22.40%)p 3.31( 74.12%)d 0.16( 3.47%) -0.0000 -0.0022 0.4733 -0.0016 -0.0055 -0.7925 0.0014 -0.3035 -0.0010 -0.1450 0.0282 0.0697 0.0485 0.1144 -0.1168 123. (0.00017) RY*( 5) O 11 s( 0.03%)p99.99( 5.43%)d99.99( 94.54%) -0.0000 0.0003 0.0121 0.0120 -0.0041 0.0067 -0.0129 0.2267 0.0030 -0.0522 -0.6514 -0.1385 0.4269 0.5646 -0.0303 124. (0.00010) RY*( 6) O 11 s( 2.22%)p 3.34( 7.40%)d40.76( 90.38%) -0.0000 -0.0026 0.0710 0.1309 -0.0223 0.2460 -0.0106 0.0541 0.0139 -0.0988 0.4514 0.4459 0.2098 0.4039 -0.5424 125. (0.00002) RY*( 7) O 11 s( 0.73%)p20.72( 15.15%)d99.99( 84.12%) 126. (0.00002) RY*( 8) O 11 s( 0.04%)p55.30( 2.08%)d99.99( 97.89%) 127. (0.00002) RY*( 9) O 11 s( 92.55%)p 0.07( 6.83%)d 0.01( 0.62%) 128. (0.00002) RY*(10) O 11 s( 0.17%)p25.83( 4.47%)d99.99( 95.35%) 129. (0.00399) RY*( 1) C 12 s( 3.10%)p28.84( 89.47%)d 2.39( 7.42%) 0.0000 -0.0129 0.1756 0.0032 0.0143 0.2509 0.0109 0.2624 -0.0345 -0.8726 -0.0592 0.1481 0.2033 0.0805 0.0310 130. (0.00262) RY*( 2) C 12 s( 5.98%)p13.92( 83.20%)d 1.81( 10.82%) -0.0000 0.0140 0.2368 -0.0593 -0.0435 0.8335 -0.0029 0.0618 -0.0085 0.3625 -0.2130 0.2312 -0.0242 0.0880 0.0329 131. (0.00143) RY*( 3) C 12 s( 20.38%)p 0.34( 7.02%)d 3.56( 72.59%) -0.0000 0.0054 0.4514 0.0029 -0.0243 -0.0018 -0.0236 -0.2627 -0.0096 0.0033 0.4907 0.2706 0.1213 -0.6004 0.1916 132. (0.00069) RY*( 4) C 12 s( 4.79%)p15.89( 76.13%)d 3.98( 19.08%) -0.0000 -0.0042 0.2103 -0.0606 0.0089 -0.0954 -0.0155 0.8502 0.0051 0.1703 0.3401 -0.0858 -0.2591 -0.0231 0.0085 133. (0.00050) RY*( 5) C 12 s( 0.39%)p17.39( 6.77%)d99.99( 92.84%) -0.0000 0.0040 0.0395 0.0481 -0.0380 0.2461 -0.0085 0.0107 -0.0039 -0.0742 -0.1629 -0.8304 0.0203 -0.4110 0.2073 134. (0.00035) RY*( 6) C 12 s( 1.24%)p 5.99( 7.45%)d73.40( 91.31%) -0.0000 -0.0005 0.1108 0.0126 -0.0279 -0.2424 -0.0091 0.1083 0.0095 -0.0554 -0.6650 0.3000 -0.4358 -0.4190 0.1239 135. (0.00019) RY*( 7) C 12 s( 6.71%)p 2.50( 16.81%)d11.39( 76.48%) -0.0000 -0.0001 0.0808 0.2461 0.0101 0.1881 0.0051 -0.2823 0.0179 -0.2292 0.2646 -0.1023 -0.7753 0.1114 -0.2661 136. (0.00014) RY*( 8) C 12 s( 60.24%)p 0.13( 7.74%)d 0.53( 32.02%) 0.0000 0.0046 0.7605 0.1550 0.0004 -0.2489 -0.0034 -0.0850 -0.0056 0.0902 -0.2340 -0.2014 0.1788 0.2501 -0.3611 137. (0.00002) RY*( 9) C 12 s( 13.55%)p 0.12( 1.65%)d 6.26( 84.80%) 138. (0.00000) RY*(10) C 12 s( 83.54%)p 0.05( 4.28%)d 0.15( 12.17%) 139. (0.00171) RY*( 1) C 13 s( 0.06%)p99.99( 83.74%)d99.99( 16.20%) -0.0000 -0.0011 0.0246 -0.0061 -0.0019 0.0672 0.0001 -0.1491 0.0193 0.9001 -0.0028 -0.1318 0.3753 0.0388 0.0479 140. (0.00113) RY*( 2) C 13 s( 2.88%)p30.57( 88.13%)d 3.12( 8.99%) -0.0000 -0.0040 0.1695 -0.0083 0.0068 0.8954 0.0161 0.2790 0.0001 -0.0383 0.0434 -0.0017 0.0510 -0.2830 0.0728 141. (0.00049) RY*( 3) C 13 s( 13.72%)p 6.27( 86.09%)d 0.01( 0.19%) -0.0000 -0.0078 0.3700 -0.0163 -0.0183 0.2069 0.0178 -0.8861 0.0014 -0.1796 0.0096 -0.0066 0.0087 0.0363 0.0190 142. (0.00015) RY*( 4) C 13 s( 75.49%)p 0.22( 16.91%)d 0.10( 7.60%) -0.0000 0.0061 0.8394 0.2241 0.0037 -0.3154 0.0035 0.2638 0.0018 0.0022 -0.0911 -0.0567 0.1049 -0.2301 0.0234 143. (0.00010) RY*( 5) C 13 s( 7.63%)p 0.89( 6.76%)d11.23( 85.61%) -0.0000 -0.0002 0.2416 0.1337 -0.0190 0.1809 -0.0017 0.1835 0.0018 -0.0292 0.1586 0.0650 0.0400 0.9029 -0.0991 144. (0.00000) RY*( 6) C 13 s( 0.07%)p14.24( 1.06%)d99.99( 98.87%) 145. (0.00000) RY*( 7) C 13 s( 0.21%)p 9.91( 2.06%)d99.99( 97.73%) 146. (0.00001) RY*( 8) C 13 s( 1.78%)p 7.69( 13.68%)d47.52( 84.55%) 147. (0.00000) RY*( 9) C 13 s( 98.11%)p 0.01( 1.35%)d 0.01( 0.55%) 148. (0.00000) RY*(10) C 13 s( 0.03%)p15.49( 0.48%)d99.99( 99.49%) 149. (0.00076) RY*( 1) H 14 s(100.00%) -0.0002 1.0000 150. (0.00117) RY*( 1) H 15 s(100.00%) -0.0015 1.0000 151. (0.00124) RY*( 1) H 16 s(100.00%) -0.0013 1.0000 152. (0.00113) RY*( 1) H 17 s(100.00%) -0.0023 1.0000 153. (0.00224) RY*( 1) H 18 s(100.00%) -0.0049 1.0000 154. (0.00163) RY*( 1) O 19 s( 3.36%)p27.81( 93.54%)d 0.92( 3.09%) 0.0000 0.0017 0.1785 -0.0420 -0.0194 0.7960 -0.0052 0.3180 0.0004 -0.4475 -0.0193 -0.1218 -0.0489 -0.0764 0.0867 155. (0.00078) RY*( 2) O 19 s( 0.05%)p99.99( 98.46%)d28.94( 1.49%) -0.0000 0.0002 0.0221 -0.0052 0.0001 -0.2726 0.0042 0.9368 -0.0004 0.1808 -0.0883 0.0041 -0.0456 0.0635 -0.0313 156. (0.00027) RY*( 3) O 19 s( 76.70%)p 0.02( 1.75%)d 0.28( 21.54%) -0.0000 -0.0071 0.8371 0.2575 0.0118 -0.0424 0.0019 -0.0543 0.0090 0.1121 -0.0643 0.4090 0.0476 0.0464 0.1990 157. (0.00021) RY*( 4) O 19 s( 2.28%)p25.89( 58.99%)d17.00( 38.73%) -0.0000 0.0142 0.1483 0.0242 0.0096 -0.3269 0.0105 0.0200 -0.0389 -0.6935 0.0624 0.0811 0.1913 0.1684 -0.5585 158. (0.00010) RY*( 5) O 19 s( 8.70%)p 2.35( 20.47%)d 8.14( 70.83%) 159. (0.00004) RY*( 6) O 19 s( 9.38%)p 0.16( 1.48%)d 9.51( 89.14%) 160. (0.00004) RY*( 7) O 19 s( 50.56%)p 0.11( 5.70%)d 0.87( 43.74%) 161. (0.00000) RY*( 8) O 19 s( 0.37%)p 2.69( 1.00%)d99.99( 98.63%) 162. (0.00001) RY*( 9) O 19 s( 35.26%)p 0.05( 1.86%)d 1.78( 62.88%) 163. (0.00001) RY*(10) O 19 s( 13.37%)p 1.33( 17.75%)d 5.15( 68.89%) 164. (0.00163) RY*( 1) O 20 s( 2.38%)p39.82( 94.96%)d 1.11( 2.66%) 0.0000 -0.0034 0.1544 0.0005 -0.0154 0.9458 0.0006 -0.2302 -0.0004 0.0435 0.1447 0.0574 0.0060 -0.0336 0.0339 165. (0.00090) RY*( 2) O 20 s( 1.20%)p81.13( 97.39%)d 1.17( 1.41%) 0.0000 0.0016 0.1094 -0.0058 0.0009 -0.1246 0.0015 -0.2560 0.0063 0.9449 -0.0398 0.0936 0.0299 0.0175 0.0504 166. (0.00066) RY*( 3) O 20 s( 69.12%)p 0.40( 27.90%)d 0.04( 2.98%) 0.0000 0.0063 0.8284 0.0702 0.0035 -0.0259 0.0158 0.5254 0.0048 0.0445 0.0603 -0.0093 -0.0189 -0.1265 0.0987 167. (0.00020) RY*( 4) O 20 s( 11.35%)p 1.33( 15.06%)d 6.49( 73.60%) -0.0000 -0.0213 0.1078 0.3184 0.0081 -0.1181 -0.0492 -0.3489 -0.0169 -0.1100 -0.0145 -0.0316 0.3971 -0.7495 -0.1235 168. (0.00010) RY*( 5) O 20 s( 12.63%)p 1.09( 13.73%)d 5.83( 73.64%) -0.0000 0.0071 0.2805 -0.2182 0.0436 0.0114 0.0184 -0.3419 0.0078 -0.1340 -0.7799 -0.2792 -0.1608 0.0404 0.1506 169. (0.00004) RY*( 6) O 20 s( 1.00%)p 2.39( 2.40%)d96.16( 96.60%) 170. (0.00005) RY*( 7) O 20 s( 35.13%)p 1.02( 35.73%)d 0.83( 29.14%) 171. (0.00000) RY*( 8) O 20 s( 5.63%)p 0.23( 1.29%)d16.54( 93.09%) 172. (0.00000) RY*( 9) O 20 s( 58.89%)p 0.21( 12.29%)d 0.49( 28.81%) 173. (0.00001) RY*(10) O 20 s( 2.68%)p 0.10( 0.28%)d36.22( 97.04%) 174. (0.00131) RY*( 1) H 21 s(100.00%) -0.0028 1.0000 175. (0.00181) RY*( 1) H 22 s(100.00%) -0.0044 1.0000 176. (0.01399) BD*( 1) C 1 - C 2 ( 49.75%) 0.7053* C 1 s( 29.87%)p 2.35( 70.09%)d 0.00( 0.04%) -0.0001 -0.5464 0.0099 -0.0023 -0.0597 0.0030 -0.5053 -0.0145 0.6646 0.0038 -0.0012 0.0023 0.0178 0.0036 -0.0100 ( 50.25%) -0.7089* C 2 s( 27.34%)p 2.66( 72.62%)d 0.00( 0.04%) -0.0002 -0.5226 0.0142 -0.0015 0.0575 0.0016 0.5425 0.0085 -0.6545 -0.0101 -0.0013 0.0018 0.0179 0.0076 -0.0080 177. (0.03313) BD*( 1) C 1 - O 6 ( 69.39%) 0.8330* C 1 s( 18.72%)p 4.33( 81.01%)d 0.01( 0.27%) 0.0001 0.4317 -0.0276 -0.0032 -0.0975 -0.0313 -0.8433 -0.0313 -0.2959 -0.0003 0.0092 0.0027 0.0269 -0.0393 -0.0188 ( 30.61%) -0.5532* O 6 s( 29.81%)p 2.35( 70.13%)d 0.00( 0.06%) -0.0002 0.5460 -0.0029 0.0002 0.1632 -0.0137 0.7758 0.0009 0.2694 0.0021 0.0165 0.0060 0.0111 -0.0064 -0.0131 178. (0.01440) BD*( 1) C 1 - H 21 ( 37.88%) 0.6155* C 1 s( 25.46%)p 2.92( 74.46%)d 0.00( 0.08%) -0.0002 0.5046 0.0040 -0.0004 -0.6961 0.0172 0.1693 -0.0165 0.4804 0.0007 -0.0068 -0.0207 0.0036 0.0165 -0.0000 ( 62.12%) -0.7882* H 21 s(100.00%) 1.0000 0.0028 179. (0.02093) BD*( 1) C 1 - H 22 ( 38.34%) 0.6192* C 1 s( 26.03%)p 2.84( 73.90%)d 0.00( 0.08%) -0.0000 -0.5099 -0.0178 0.0002 -0.7072 0.0210 -0.0071 -0.0090 -0.4879 -0.0120 0.0007 -0.0215 0.0008 -0.0174 -0.0003 ( 61.66%) -0.7852* H 22 s(100.00%) -1.0000 -0.0044 180. (0.00529) BD*( 1) C 2 - H 3 ( 38.04%) 0.6168* C 2 s( 23.92%)p 3.18( 76.01%)d 0.00( 0.06%) 0.0001 -0.4891 -0.0032 0.0006 -0.0615 -0.0006 -0.8184 -0.0015 -0.2938 0.0140 -0.0029 -0.0012 -0.0155 0.0181 0.0066 ( 61.96%) -0.7871* H 3 s(100.00%) -1.0000 -0.0004 181. (0.00726) BD*( 1) C 2 - H 4 ( 38.01%) 0.6165* C 2 s( 24.35%)p 3.10( 75.59%)d 0.00( 0.06%) -0.0000 -0.4934 -0.0041 0.0004 -0.7047 0.0073 0.1763 -0.0125 0.4776 0.0070 0.0077 0.0188 -0.0049 -0.0132 0.0025 ( 61.99%) -0.7873* H 4 s(100.00%) -1.0000 -0.0010 182. (0.00712) BD*( 1) C 2 - H 5 ( 37.74%) 0.6143* C 2 s( 24.41%)p 3.09( 75.53%)d 0.00( 0.06%) 0.0000 0.4940 0.0041 -0.0004 -0.7039 0.0095 -0.0606 0.0087 -0.5060 -0.0059 0.0030 0.0198 0.0020 0.0139 -0.0011 ( 62.26%) -0.7890* H 5 s(100.00%) 1.0000 0.0014 183. (0.10483) BD*( 1) O 6 - C 7 ( 31.85%) 0.5643* O 6 s( 32.51%)p 2.07( 67.43%)d 0.00( 0.06%) 0.0001 -0.5701 0.0064 0.0003 -0.6455 0.0011 0.4853 0.0111 0.1482 0.0043 0.0144 0.0044 -0.0018 -0.0156 0.0128 ( 68.15%) -0.8255* C 7 s( 29.25%)p 2.41( 70.50%)d 0.01( 0.25%) 0.0002 -0.5408 0.0034 0.0045 0.6506 0.0469 -0.5083 0.0017 -0.1454 0.0012 0.0432 0.0137 -0.0084 -0.0029 0.0182 184. (0.07782) BD*( 1) C 7 - C 8 ( 53.33%) 0.7303* C 7 s( 35.94%)p 1.78( 63.98%)d 0.00( 0.08%) -0.0000 0.5989 0.0260 0.0054 0.7393 -0.0046 0.2695 -0.0166 0.1426 -0.0056 0.0199 0.0088 -0.0008 0.0160 -0.0063 ( 46.67%) -0.6832* C 8 s( 46.74%)p 1.14( 53.23%)d 0.00( 0.04%) -0.0005 0.6835 0.0109 -0.0057 -0.6890 0.0278 -0.2088 -0.0037 -0.1147 0.0005 0.0091 0.0053 0.0006 0.0135 -0.0075 185. (0.01920) BD*( 1) C 7 - O 20 ( 65.00%) 0.8062* C 7 s( 34.60%)p 1.89( 65.31%)d 0.00( 0.09%) -0.0004 0.5872 -0.0340 -0.0053 -0.1514 -0.0213 -0.7393 -0.0478 -0.2837 -0.0187 0.0090 0.0028 0.0149 -0.0240 -0.0053 ( 35.00%) -0.5916* O 20 s( 40.64%)p 1.45( 58.98%)d 0.01( 0.38%) 0.0000 0.6372 -0.0184 0.0006 0.1286 0.0003 0.7114 -0.0114 0.2588 -0.0041 0.0167 0.0058 0.0328 -0.0460 -0.0177 186. (0.26181) BD*( 2) C 7 - O 20 ( 67.55%) 0.8219* C 7 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) -0.0000 0.0032 -0.0009 -0.0005 -0.0574 0.0014 -0.3445 0.0110 0.9355 -0.0304 0.0023 0.0003 -0.0314 -0.0132 -0.0231 ( 32.45%) -0.5696* O 20 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0039 -0.0001 0.0000 -0.0558 0.0006 -0.3349 0.0033 0.9387 -0.0093 -0.0065 0.0089 0.0440 0.0175 0.0326 187. (0.01856) BD*( 1) C 8 - C 9 ( 49.98%) 0.7070* C 8 s( 53.14%)p 0.88( 46.82%)d 0.00( 0.04%) 0.0002 -0.7286 0.0221 -0.0053 -0.6527 -0.0118 -0.1853 0.0013 -0.0874 0.0015 -0.0085 -0.0045 -0.0012 -0.0152 0.0099 ( 50.02%) -0.7072* C 9 s( 53.28%)p 0.88( 46.68%)d 0.00( 0.04%) 0.0002 -0.7297 0.0167 -0.0051 0.6567 0.0075 0.1638 0.0020 0.0932 -0.0002 -0.0084 -0.0041 -0.0010 -0.0151 0.0096 188. (0.05371) BD*( 2) C 8 - C 9 ( 48.37%) 0.6955* C 8 s( 0.03%)p99.99( 99.92%)d 1.43( 0.05%) -0.0001 -0.0168 -0.0066 0.0005 0.2126 -0.0012 -0.2370 -0.0015 -0.9475 -0.0098 -0.0057 -0.0180 -0.0067 0.0067 -0.0042 ( 51.63%) -0.7186* C 9 s( 0.03%)p99.99( 99.91%)d 1.90( 0.06%) 0.0001 0.0171 -0.0030 -0.0005 0.2129 -0.0033 -0.2383 -0.0012 -0.9470 -0.0115 0.0026 0.0221 0.0055 -0.0050 0.0045 189. (0.05724) BD*( 3) C 8 - C 9 ( 51.05%) 0.7145* C 8 s( 0.02%)p99.99( 99.93%)d 2.89( 0.05%) 0.0000 0.0042 0.0130 -0.0004 -0.2302 -0.0010 0.9302 0.0082 -0.2845 -0.0037 0.0194 -0.0049 0.0013 -0.0117 -0.0011 ( 48.95%) -0.6996* C 9 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0000 -0.0009 0.0073 -0.0007 -0.1958 0.0052 0.9394 0.0086 -0.2804 -0.0039 -0.0177 0.0080 0.0002 0.0078 0.0013 190. (0.06780) BD*( 1) C 9 - C 10 ( 47.56%) 0.6897* C 9 s( 46.60%)p 1.14( 53.36%)d 0.00( 0.04%) 0.0003 -0.6826 -0.0067 0.0052 -0.6962 0.0206 -0.1826 0.0068 -0.1230 0.0001 -0.0070 -0.0060 -0.0022 -0.0132 0.0100 ( 52.44%) -0.7241* C 10 s( 35.53%)p 1.81( 64.40%)d 0.00( 0.07%) 0.0003 -0.5958 -0.0150 -0.0048 0.7682 -0.0197 0.1935 -0.0039 0.1268 -0.0037 -0.0065 -0.0125 -0.0058 -0.0155 0.0156 191. (0.10559) BD*( 1) C 10 - O 11 ( 68.10%) 0.8252* C 10 s( 29.42%)p 2.39( 70.34%)d 0.01( 0.25%) -0.0002 0.5423 0.0024 -0.0053 0.4609 -0.0033 0.2604 0.0095 -0.6492 -0.0396 0.0103 -0.0359 -0.0212 0.0017 0.0251 ( 31.90%) -0.5648* O 11 s( 32.24%)p 2.10( 67.69%)d 0.00( 0.06%) -0.0000 0.5678 -0.0072 0.0002 -0.3797 -0.0082 -0.2519 -0.0035 0.6850 0.0038 0.0029 -0.0098 -0.0110 -0.0000 0.0199 192. (0.02342) BD*( 1) C 10 - O 19 ( 65.09%) 0.8068* C 10 s( 35.00%)p 1.85( 64.90%)d 0.00( 0.10%) -0.0001 0.5912 -0.0224 -0.0030 0.3462 0.0178 -0.0281 -0.0071 0.7241 0.0607 -0.0044 0.0214 -0.0004 -0.0000 0.0221 ( 34.91%) -0.5908* O 19 s( 40.64%)p 1.45( 58.98%)d 0.01( 0.38%) 0.0000 0.6373 -0.0152 0.0010 -0.3206 0.0033 0.0614 -0.0014 -0.6951 0.0113 -0.0045 0.0401 -0.0063 0.0067 0.0454 193. (0.27730) BD*( 2) C 10 - O 19 ( 68.46%) 0.8274* C 10 s( 0.01%)p 1.00( 99.82%)d 0.00( 0.17%) -0.0000 -0.0097 0.0008 -0.0004 -0.2743 0.0067 0.9441 -0.0249 0.1758 -0.0067 0.0135 -0.0079 0.0364 -0.0001 0.0121 ( 31.54%) -0.5616* O 19 s( 0.01%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 -0.0081 -0.0002 -0.0004 -0.2559 0.0023 0.9452 -0.0085 0.1940 -0.0016 -0.0226 0.0093 -0.0496 0.0020 -0.0176 194. (0.03425) BD*( 1) O 11 - C 12 ( 30.24%) 0.5499* O 11 s( 28.44%)p 2.51( 71.50%)d 0.00( 0.07%) 0.0001 -0.5333 0.0006 -0.0002 -0.8114 0.0016 -0.2200 -0.0044 -0.0891 0.0145 -0.0068 -0.0169 -0.0017 -0.0177 0.0022 ( 69.76%) -0.8352* C 12 s( 18.27%)p 4.46( 81.46%)d 0.01( 0.27%) -0.0001 -0.4266 0.0259 0.0031 0.8644 0.0328 0.2493 -0.0089 0.0557 0.0308 -0.0225 -0.0059 -0.0013 -0.0393 0.0254 195. (0.01242) BD*( 1) C 12 - C 13 ( 49.66%) 0.7047* C 12 s( 30.05%)p 2.33( 69.90%)d 0.00( 0.04%) -0.0001 -0.5481 0.0094 -0.0023 -0.4717 -0.0151 0.6878 0.0023 0.0566 0.0048 0.0166 0.0015 -0.0021 0.0088 0.0084 ( 50.34%) -0.7095* C 13 s( 27.14%)p 2.68( 72.82%)d 0.00( 0.04%) -0.0003 -0.5208 0.0143 -0.0015 0.5107 0.0068 -0.6814 -0.0114 -0.0533 -0.0009 0.0175 0.0015 -0.0018 0.0049 0.0107 196. (0.01389) BD*( 1) C 12 - H 17 ( 38.19%) 0.6180* C 12 s( 25.41%)p 2.93( 74.51%)d 0.00( 0.08%) 0.0002 -0.5041 -0.0024 0.0006 -0.1325 0.0129 -0.5459 -0.0006 0.6550 -0.0177 -0.0027 0.0043 0.0225 0.0106 -0.0118 ( 61.81%) -0.7862* H 17 s(100.00%) -1.0000 -0.0023 197. (0.01955) BD*( 1) C 12 - H 18 ( 37.81%) 0.6149* C 12 s( 26.33%)p 2.79( 73.59%)d 0.00( 0.07%) -0.0000 -0.5129 -0.0171 0.0001 -0.0868 -0.0069 -0.4064 -0.0098 -0.7502 0.0174 -0.0011 -0.0033 -0.0189 0.0064 -0.0182 ( 62.19%) -0.7886* H 18 s(100.00%) -1.0000 -0.0049 198. (0.00499) BD*( 1) C 13 - H 14 ( 38.06%) 0.6169* C 13 s( 23.88%)p 3.19( 76.06%)d 0.00( 0.06%) 0.0001 -0.4886 -0.0030 0.0006 -0.8348 -0.0006 -0.2512 0.0144 -0.0216 0.0006 -0.0141 -0.0013 -0.0004 -0.0162 0.0126 ( 61.94%) -0.7870* H 14 s(100.00%) -1.0000 -0.0002 199. (0.00752) BD*( 1) C 13 - H 15 ( 37.57%) 0.6129* C 13 s( 24.63%)p 3.06( 75.31%)d 0.00( 0.06%) 0.0000 0.4963 0.0044 -0.0003 -0.1452 0.0114 -0.5395 -0.0051 0.6638 -0.0085 0.0045 -0.0061 -0.0200 -0.0063 0.0100 ( 62.43%) -0.7902* H 15 s(100.00%) 1.0000 0.0015 200. (0.00709) BD*( 1) C 13 - H 16 ( 37.96%) 0.6161* C 13 s( 24.37%)p 3.10( 75.57%)d 0.00( 0.06%) 0.0000 0.4936 0.0041 -0.0004 -0.1418 0.0096 -0.4246 -0.0083 -0.7450 0.0072 0.0034 0.0065 0.0173 -0.0033 0.0156 ( 62.04%) -0.7876* H 16 s(100.00%) 1.0000 0.0013 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 140.5 83.6 142.0 83.8 1.5 -- -- -- 2. BD ( 1) C 1 - O 6 108.3 260.6 108.5 261.6 1.0 71.1 79.1 1.5 3. BD ( 1) C 1 - H 21 55.6 165.8 55.3 167.3 1.3 -- -- -- 8. BD ( 1) O 6 - C 7 100.8 320.8 100.6 322.4 1.6 80.5 144.0 3.4 9. BD ( 1) C 7 - C 8 79.9 19.7 -- -- -- 99.3 197.8 2.0 10. BD ( 1) C 7 - O 20 110.2 260.3 110.6 257.6 2.6 -- -- -- 11. BD ( 2) C 7 - O 20 110.2 260.3 20.5 260.5 89.7 19.9 260.5 89.7 13. BD ( 2) C 8 - C 9 82.5 14.9 18.4 131.6 90.9 161.6 311.2 90.8 14. BD ( 3) C 8 - C 9 82.5 14.9 106.6 103.8 91.2 106.4 101.4 91.2 15. BD ( 1) C 9 - C 10 78.9 14.0 80.0 14.6 1.2 99.1 194.2 2.0 16. BD ( 1) C 10 - O 11 146.3 33.4 142.4 30.5 4.3 -- -- -- 17. BD ( 1) C 10 - O 19 24.3 351.1 25.0 354.5 1.6 154.7 169.3 1.3 18. BD ( 2) C 10 - O 19 24.3 351.1 100.0 286.2 89.2 101.2 285.1 89.2 20. BD ( 1) C 12 - C 13 93.7 306.4 94.2 305.2 1.3 -- -- -- 22. BD ( 1) C 12 - H 18 29.4 75.9 30.2 77.3 1.1 -- -- -- 38. LP ( 1) O 6 -- -- 99.4 197.3 -- -- -- -- 39. LP ( 2) O 6 -- -- 19.3 261.7 -- -- -- -- 40. LP ( 1) O 11 -- -- 153.7 173.7 -- -- -- -- 41. LP ( 2) O 11 -- -- 100.9 286.3 -- -- -- -- 42. LP ( 1) O 19 -- -- 22.1 347.7 -- -- -- -- 43. LP ( 2) O 19 -- -- 110.8 19.5 -- -- -- -- 44. LP ( 1) O 20 -- -- 110.1 262.4 -- -- -- -- 45. LP ( 2) O 20 -- -- 90.1 170.8 -- -- -- -- 183. BD*( 1) O 6 - C 7 100.8 320.8 100.6 322.4 1.6 80.5 144.0 3.4 186. BD*( 2) C 7 - O 20 110.2 260.3 20.5 260.5 89.7 19.9 260.5 89.7 191. BD*( 1) C 10 - O 11 146.3 33.4 142.4 30.5 4.3 -- -- -- 193. BD*( 2) C 10 - O 19 24.3 351.1 100.0 286.2 89.2 101.2 285.1 89.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 69. RY*( 1) O 6 0.53 1.77 0.027 1. BD ( 1) C 1 - C 2 / 70. RY*( 2) O 6 0.52 1.76 0.027 1. BD ( 1) C 1 - C 2 /178. BD*( 1) C 1 - H 21 0.55 1.08 0.022 1. BD ( 1) C 1 - C 2 /183. BD*( 1) O 6 - C 7 0.66 1.00 0.024 2. BD ( 1) C 1 - O 6 / 80. RY*( 2) C 7 0.99 2.24 0.042 2. BD ( 1) C 1 - O 6 / 82. RY*( 4) C 7 0.70 2.73 0.039 2. BD ( 1) C 1 - O 6 /180. BD*( 1) C 2 - H 3 1.12 1.26 0.034 2. BD ( 1) C 1 - O 6 /185. BD*( 1) C 7 - O 20 3.65 1.44 0.065 3. BD ( 1) C 1 - H 21 / 56. RY*( 1) C 2 0.72 1.39 0.028 3. BD ( 1) C 1 - H 21 / 70. RY*( 2) O 6 0.60 1.66 0.028 3. BD ( 1) C 1 - H 21 /181. BD*( 1) C 2 - H 4 2.75 0.97 0.046 3. BD ( 1) C 1 - H 21 /183. BD*( 1) O 6 - C 7 2.94 0.90 0.047 4. BD ( 1) C 1 - H 22 / 56. RY*( 1) C 2 0.58 1.39 0.025 4. BD ( 1) C 1 - H 22 /177. BD*( 1) C 1 - O 6 0.57 0.78 0.019 4. BD ( 1) C 1 - H 22 /182. BD*( 1) C 2 - H 5 2.57 0.98 0.045 5. BD ( 1) C 2 - H 3 /177. BD*( 1) C 1 - O 6 4.90 0.76 0.055 6. BD ( 1) C 2 - H 4 / 47. RY*( 2) C 1 0.50 1.65 0.026 6. BD ( 1) C 2 - H 4 /178. BD*( 1) C 1 - H 21 2.55 0.96 0.044 7. BD ( 1) C 2 - H 5 / 46. RY*( 1) C 1 0.71 1.32 0.027 7. BD ( 1) C 2 - H 5 /177. BD*( 1) C 1 - O 6 0.59 0.76 0.019 7. BD ( 1) C 2 - H 5 /179. BD*( 1) C 1 - H 22 2.68 0.94 0.045 8. BD ( 1) O 6 - C 7 / 46. RY*( 1) C 1 1.73 1.75 0.049 8. BD ( 1) O 6 - C 7 /187. BD*( 1) C 8 - C 9 1.60 1.88 0.049 9. BD ( 1) C 7 - C 8 / 89. RY*( 1) C 8 0.51 2.45 0.032 9. BD ( 1) C 7 - C 8 / 99. RY*( 1) C 9 3.56 2.29 0.081 9. BD ( 1) C 7 - C 8 /100. RY*( 2) C 9 1.31 1.71 0.042 9. BD ( 1) C 7 - C 8 /164. RY*( 1) O 20 1.05 2.00 0.041 9. BD ( 1) C 7 - C 8 /177. BD*( 1) C 1 - O 6 0.52 0.99 0.020 9. BD ( 1) C 7 - C 8 /185. BD*( 1) C 7 - O 20 0.69 1.35 0.027 9. BD ( 1) C 7 - C 8 /187. BD*( 1) C 8 - C 9 9.22 1.69 0.112 9. BD ( 1) C 7 - C 8 /190. BD*( 1) C 9 - C 10 4.27 1.18 0.064 10. BD ( 1) C 7 - O 20 / 79. RY*( 1) C 7 1.22 1.88 0.043 10. BD ( 1) C 7 - O 20 / 90. RY*( 2) C 8 0.67 1.91 0.032 10. BD ( 1) C 7 - O 20 /177. BD*( 1) C 1 - O 6 1.72 1.33 0.043 10. BD ( 1) C 7 - O 20 /184. BD*( 1) C 7 - C 8 1.17 1.52 0.038 10. BD ( 1) C 7 - O 20 /187. BD*( 1) C 8 - C 9 1.61 2.03 0.051 10. BD ( 1) C 7 - O 20 /189. BD*( 3) C 8 - C 9 0.57 1.19 0.024 11. BD ( 2) C 7 - O 20 / 92. RY*( 4) C 8 0.53 1.74 0.027 11. BD ( 2) C 7 - O 20 /186. BD*( 2) C 7 - O 20 0.63 0.39 0.015 11. BD ( 2) C 7 - O 20 /188. BD*( 2) C 8 - C 9 4.57 0.49 0.042 11. BD ( 2) C 7 - O 20 /189. BD*( 3) C 8 - C 9 2.31 0.49 0.030 12. BD ( 1) C 8 - C 9 / 82. RY*( 4) C 7 1.46 2.80 0.057 12. BD ( 1) C 8 - C 9 /113. RY*( 5) C 10 2.24 3.19 0.076 12. BD ( 1) C 8 - C 9 /184. BD*( 1) C 7 - C 8 5.83 1.32 0.080 12. BD ( 1) C 8 - C 9 /190. BD*( 1) C 9 - C 10 6.17 1.33 0.082 13. BD ( 2) C 8 - C 9 / 84. RY*( 6) C 7 0.65 1.73 0.031 13. BD ( 2) C 8 - C 9 /183. BD*( 1) O 6 - C 7 1.70 0.68 0.031 13. BD ( 2) C 8 - C 9 /185. BD*( 1) C 7 - O 20 1.33 0.92 0.032 13. BD ( 2) C 8 - C 9 /186. BD*( 2) C 7 - O 20 10.54 0.31 0.054 13. BD ( 2) C 8 - C 9 /191. BD*( 1) C 10 - O 11 3.63 0.68 0.045 13. BD ( 2) C 8 - C 9 /192. BD*( 1) C 10 - O 19 3.11 0.90 0.048 13. BD ( 2) C 8 - C 9 /193. BD*( 2) C 10 - O 19 3.10 0.30 0.029 14. BD ( 3) C 8 - C 9 /183. BD*( 1) O 6 - C 7 3.31 0.68 0.043 14. BD ( 3) C 8 - C 9 /185. BD*( 1) C 7 - O 20 2.43 0.92 0.043 14. BD ( 3) C 8 - C 9 /186. BD*( 2) C 7 - O 20 4.78 0.31 0.036 14. BD ( 3) C 8 - C 9 /191. BD*( 1) C 10 - O 11 1.06 0.68 0.024 14. BD ( 3) C 8 - C 9 /192. BD*( 1) C 10 - O 19 0.81 0.90 0.025 14. BD ( 3) C 8 - C 9 /193. BD*( 2) C 10 - O 19 13.21 0.30 0.059 15. BD ( 1) C 9 - C 10 / 89. RY*( 1) C 8 3.60 2.45 0.084 15. BD ( 1) C 9 - C 10 /119. RY*( 1) O 11 0.62 1.92 0.031 15. BD ( 1) C 9 - C 10 /122. RY*( 4) O 11 0.65 2.33 0.035 15. BD ( 1) C 9 - C 10 /154. RY*( 1) O 19 1.04 2.06 0.042 15. BD ( 1) C 9 - C 10 /184. BD*( 1) C 7 - C 8 4.26 1.17 0.064 15. BD ( 1) C 9 - C 10 /187. BD*( 1) C 8 - C 9 9.40 1.69 0.113 15. BD ( 1) C 9 - C 10 /192. BD*( 1) C 10 - O 19 0.88 1.33 0.030 15. BD ( 1) C 9 - C 10 /194. BD*( 1) O 11 - C 12 3.67 0.98 0.054 16. BD ( 1) C 10 - O 11 /100. RY*( 2) C 9 0.67 1.91 0.032 16. BD ( 1) C 10 - O 11 /129. RY*( 1) C 12 0.98 1.96 0.039 16. BD ( 1) C 10 - O 11 /130. RY*( 2) C 12 0.77 1.70 0.032 16. BD ( 1) C 10 - O 11 /187. BD*( 1) C 8 - C 9 1.84 1.89 0.053 16. BD ( 1) C 10 - O 11 /188. BD*( 2) C 8 - C 9 0.73 1.04 0.025 17. BD ( 1) C 10 - O 19 /100. RY*( 2) C 9 0.63 2.06 0.032 17. BD ( 1) C 10 - O 19 /109. RY*( 1) C 10 1.40 1.85 0.046 17. BD ( 1) C 10 - O 19 /187. BD*( 1) C 8 - C 9 1.62 2.04 0.052 17. BD ( 1) C 10 - O 19 /190. BD*( 1) C 9 - C 10 1.53 1.54 0.044 18. BD ( 2) C 10 - O 19 /102. RY*( 4) C 9 0.65 1.51 0.028 18. BD ( 2) C 10 - O 19 /188. BD*( 2) C 8 - C 9 1.29 0.50 0.023 18. BD ( 2) C 10 - O 19 /189. BD*( 3) C 8 - C 9 4.92 0.50 0.045 18. BD ( 2) C 10 - O 19 /193. BD*( 2) C 10 - O 19 0.68 0.39 0.016 19. BD ( 1) O 11 - C 12 /109. RY*( 1) C 10 1.71 1.57 0.046 19. BD ( 1) O 11 - C 12 /190. BD*( 1) C 9 - C 10 2.94 1.25 0.055 19. BD ( 1) O 11 - C 12 /198. BD*( 1) C 13 - H 14 1.10 1.25 0.033 20. BD ( 1) C 12 - C 13 /120. RY*( 2) O 11 0.73 1.71 0.032 20. BD ( 1) C 12 - C 13 /191. BD*( 1) C 10 - O 11 0.55 0.99 0.021 20. BD ( 1) C 12 - C 13 /196. BD*( 1) C 12 - H 17 0.54 1.08 0.022 21. BD ( 1) C 12 - H 17 /119. RY*( 1) O 11 0.52 1.71 0.027 21. BD ( 1) C 12 - H 17 /139. RY*( 1) C 13 0.59 1.41 0.026 21. BD ( 1) C 12 - H 17 /191. BD*( 1) C 10 - O 11 2.57 0.90 0.044 21. BD ( 1) C 12 - H 17 /199. BD*( 1) C 13 - H 15 2.62 0.98 0.045 22. BD ( 1) C 12 - H 18 /139. RY*( 1) C 13 0.80 1.42 0.030 22. BD ( 1) C 12 - H 18 /194. BD*( 1) O 11 - C 12 0.52 0.77 0.018 22. BD ( 1) C 12 - H 18 /200. BD*( 1) C 13 - H 16 2.62 0.98 0.045 23. BD ( 1) C 13 - H 14 /194. BD*( 1) O 11 - C 12 5.03 0.75 0.055 24. BD ( 1) C 13 - H 15 /129. RY*( 1) C 12 0.61 1.53 0.027 24. BD ( 1) C 13 - H 15 /196. BD*( 1) C 12 - H 17 2.63 0.96 0.045 25. BD ( 1) C 13 - H 16 /194. BD*( 1) O 11 - C 12 0.59 0.74 0.019 25. BD ( 1) C 13 - H 16 /197. BD*( 1) C 12 - H 18 2.57 0.95 0.044 26. CR ( 1) C 1 / 58. RY*( 3) C 2 1.19 10.86 0.101 26. CR ( 1) C 1 /177. BD*( 1) C 1 - O 6 1.32 10.39 0.106 26. CR ( 1) C 1 /183. BD*( 1) O 6 - C 7 0.80 10.52 0.084 27. CR ( 1) C 2 / 49. RY*( 4) C 1 0.83 11.13 0.086 28. CR ( 1) O 6 / 46. RY*( 1) C 1 0.66 19.82 0.102 28. CR ( 1) O 6 / 80. RY*( 2) C 7 1.96 20.42 0.179 29. CR ( 1) C 7 / 91. RY*( 3) C 8 1.09 11.68 0.101 29. CR ( 1) C 7 /177. BD*( 1) C 1 - O 6 1.18 10.48 0.100 29. CR ( 1) C 7 /187. BD*( 1) C 8 - C 9 3.37 11.18 0.174 30. CR ( 1) C 8 / 80. RY*( 2) C 7 0.91 11.51 0.091 30. CR ( 1) C 8 / 82. RY*( 4) C 7 0.62 12.00 0.077 30. CR ( 1) C 8 / 99. RY*( 1) C 9 2.16 11.64 0.142 30. CR ( 1) C 8 /100. RY*( 2) C 9 0.81 11.05 0.084 30. CR ( 1) C 8 /101. RY*( 3) C 9 0.77 11.57 0.084 30. CR ( 1) C 8 /184. BD*( 1) C 7 - C 8 0.62 10.52 0.074 30. CR ( 1) C 8 /187. BD*( 1) C 8 - C 9 2.22 11.03 0.140 30. CR ( 1) C 8 /190. BD*( 1) C 9 - C 10 5.92 10.53 0.227 31. CR ( 1) C 9 / 89. RY*( 1) C 8 2.65 11.80 0.158 31. CR ( 1) C 9 / 91. RY*( 3) C 8 1.00 11.54 0.096 31. CR ( 1) C 9 /110. RY*( 2) C 10 0.57 11.82 0.074 31. CR ( 1) C 9 /113. RY*( 5) C 10 0.99 12.39 0.099 31. CR ( 1) C 9 /184. BD*( 1) C 7 - C 8 5.89 10.52 0.227 31. CR ( 1) C 9 /187. BD*( 1) C 8 - C 9 2.34 11.03 0.144 31. CR ( 1) C 9 /190. BD*( 1) C 9 - C 10 0.63 10.53 0.074 31. CR ( 1) C 9 /192. BD*( 1) C 10 - O 19 0.70 10.67 0.078 32. CR ( 1) C 10 /101. RY*( 3) C 9 1.16 11.72 0.104 32. CR ( 1) C 10 /187. BD*( 1) C 8 - C 9 3.35 11.18 0.174 32. CR ( 1) C 10 /194. BD*( 1) O 11 - C 12 1.12 10.47 0.098 33. CR ( 1) O 11 /109. RY*( 1) C 10 1.35 19.76 0.146 33. CR ( 1) O 11 /110. RY*( 2) C 10 0.95 20.74 0.125 33. CR ( 1) O 11 /130. RY*( 2) C 12 1.29 19.77 0.143 33. CR ( 1) O 11 /192. BD*( 1) C 10 - O 19 0.64 19.59 0.101 34. CR ( 1) C 12 /141. RY*( 3) C 13 1.23 10.78 0.103 34. CR ( 1) C 12 /191. BD*( 1) C 10 - O 11 0.76 10.51 0.082 34. CR ( 1) C 12 /194. BD*( 1) O 11 - C 12 1.32 10.38 0.105 35. CR ( 1) C 13 /132. RY*( 4) C 12 1.04 10.98 0.096 36. CR ( 1) O 19 /109. RY*( 1) C 10 5.73 19.65 0.301 36. CR ( 1) O 19 /190. BD*( 1) C 9 - C 10 0.77 19.34 0.111 37. CR ( 1) O 20 / 79. RY*( 1) C 7 5.52 19.68 0.295 37. CR ( 1) O 20 /183. BD*( 1) O 6 - C 7 0.52 19.26 0.092 37. CR ( 1) O 20 /184. BD*( 1) C 7 - C 8 0.72 19.32 0.107 38. LP ( 1) O 6 / 46. RY*( 1) C 1 0.54 1.37 0.025 38. LP ( 1) O 6 / 47. RY*( 2) C 1 1.10 1.69 0.039 38. LP ( 1) O 6 / 80. RY*( 2) C 7 1.79 1.98 0.054 38. LP ( 1) O 6 / 83. RY*( 5) C 7 1.06 2.69 0.048 38. LP ( 1) O 6 /178. BD*( 1) C 1 - H 21 1.14 1.01 0.030 38. LP ( 1) O 6 /179. BD*( 1) C 1 - H 22 2.89 0.99 0.048 38. LP ( 1) O 6 /184. BD*( 1) C 7 - C 8 7.70 0.99 0.078 38. LP ( 1) O 6 /185. BD*( 1) C 7 - O 20 1.94 1.17 0.043 38. LP ( 1) O 6 /189. BD*( 3) C 8 - C 9 0.54 0.66 0.017 39. LP ( 2) O 6 / 48. RY*( 3) C 1 0.64 2.11 0.035 39. LP ( 2) O 6 / 81. RY*( 3) C 7 2.10 2.49 0.068 39. LP ( 2) O 6 / 86. RY*( 8) C 7 0.55 1.75 0.029 39. LP ( 2) O 6 /176. BD*( 1) C 1 - C 2 5.49 0.70 0.058 39. LP ( 2) O 6 /178. BD*( 1) C 1 - H 21 1.04 0.78 0.027 39. LP ( 2) O 6 /179. BD*( 1) C 1 - H 22 1.48 0.76 0.032 39. LP ( 2) O 6 /180. BD*( 1) C 2 - H 3 0.67 0.76 0.021 39. LP ( 2) O 6 /186. BD*( 2) C 7 - O 20 49.18 0.33 0.115 40. LP ( 1) O 11 /109. RY*( 1) C 10 1.73 1.34 0.043 40. LP ( 1) O 11 /112. RY*( 4) C 10 1.67 2.63 0.060 40. LP ( 1) O 11 /130. RY*( 2) C 12 2.24 1.34 0.049 40. LP ( 1) O 11 /190. BD*( 1) C 9 - C 10 0.68 1.02 0.024 40. LP ( 1) O 11 /192. BD*( 1) C 10 - O 19 8.54 1.17 0.090 40. LP ( 1) O 11 /196. BD*( 1) C 12 - H 17 1.10 1.03 0.030 40. LP ( 1) O 11 /197. BD*( 1) C 12 - H 18 2.03 1.03 0.041 41. LP ( 2) O 11 /111. RY*( 3) C 10 1.95 2.53 0.067 41. LP ( 2) O 11 /116. RY*( 8) C 10 0.65 1.66 0.031 41. LP ( 2) O 11 /131. RY*( 3) C 12 0.75 2.08 0.038 41. LP ( 2) O 11 /193. BD*( 2) C 10 - O 19 51.94 0.32 0.117 41. LP ( 2) O 11 /195. BD*( 1) C 12 - C 13 5.08 0.71 0.057 41. LP ( 2) O 11 /196. BD*( 1) C 12 - H 17 0.61 0.78 0.021 41. LP ( 2) O 11 /197. BD*( 1) C 12 - H 18 1.94 0.78 0.037 41. LP ( 2) O 11 /198. BD*( 1) C 13 - H 14 0.60 0.77 0.020 42. LP ( 1) O 19 /109. RY*( 1) C 10 14.20 1.46 0.129 42. LP ( 1) O 19 /113. RY*( 5) C 10 0.59 3.01 0.038 42. LP ( 1) O 19 /190. BD*( 1) C 9 - C 10 2.28 1.15 0.046 42. LP ( 1) O 19 /191. BD*( 1) C 10 - O 11 2.15 1.07 0.044 43. LP ( 2) O 19 /110. RY*( 2) C 10 1.81 2.01 0.056 43. LP ( 2) O 19 /112. RY*( 4) C 10 1.17 2.32 0.049 43. LP ( 2) O 19 /158. RY*( 5) O 19 0.68 1.99 0.034 43. LP ( 2) O 19 /188. BD*( 2) C 8 - C 9 0.57 0.37 0.013 43. LP ( 2) O 19 /190. BD*( 1) C 9 - C 10 20.93 0.71 0.112 43. LP ( 2) O 19 /191. BD*( 1) C 10 - O 11 31.01 0.64 0.128 44. LP ( 1) O 20 / 79. RY*( 1) C 7 14.57 1.49 0.132 44. LP ( 1) O 20 /183. BD*( 1) O 6 - C 7 1.63 1.07 0.038 44. LP ( 1) O 20 /184. BD*( 1) C 7 - C 8 2.22 1.13 0.045 45. LP ( 2) O 20 / 80. RY*( 2) C 7 2.30 1.68 0.058 45. LP ( 2) O 20 / 82. RY*( 4) C 7 0.86 2.17 0.041 45. LP ( 2) O 20 / 83. RY*( 5) C 7 0.62 2.39 0.036 45. LP ( 2) O 20 /168. RY*( 5) O 20 0.58 2.13 0.033 45. LP ( 2) O 20 /183. BD*( 1) O 6 - C 7 31.11 0.63 0.128 45. LP ( 2) O 20 /184. BD*( 1) C 7 - C 8 21.57 0.69 0.112 45. LP ( 2) O 20 /189. BD*( 3) C 8 - C 9 0.74 0.36 0.015 183. BD*( 1) O 6 - C 7 / 75. RY*( 7) O 6 0.68 2.17 0.150 183. BD*( 1) O 6 - C 7 / 80. RY*( 2) C 7 1.62 1.05 0.155 183. BD*( 1) O 6 - C 7 / 83. RY*( 5) C 7 0.56 1.76 0.121 183. BD*( 1) O 6 - C 7 / 87. RY*( 9) C 7 0.60 1.84 0.129 183. BD*( 1) O 6 - C 7 /178. BD*( 1) C 1 - H 21 0.50 0.08 0.023 183. BD*( 1) O 6 - C 7 /179. BD*( 1) C 1 - H 22 1.43 0.06 0.033 183. BD*( 1) O 6 - C 7 /184. BD*( 1) C 7 - C 8 2.34 0.06 0.034 183. BD*( 1) O 6 - C 7 /185. BD*( 1) C 7 - O 20 0.60 0.24 0.043 186. BD*( 2) C 7 - O 20 / 81. RY*( 3) C 7 1.21 2.16 0.125 186. BD*( 2) C 7 - O 20 / 86. RY*( 8) C 7 0.80 1.42 0.083 186. BD*( 2) C 7 - O 20 /165. RY*( 2) O 20 1.07 1.07 0.083 186. BD*( 2) C 7 - O 20 /188. BD*( 2) C 8 - C 9 10.53 0.10 0.073 186. BD*( 2) C 7 - O 20 /189. BD*( 3) C 8 - C 9 5.53 0.10 0.053 191. BD*( 1) C 10 - O 11 /110. RY*( 2) C 10 1.94 1.37 0.195 191. BD*( 1) C 10 - O 11 /192. BD*( 1) C 10 - O 19 1.69 0.22 0.068 191. BD*( 1) C 10 - O 11 /197. BD*( 1) C 12 - H 18 1.12 0.08 0.034 193. BD*( 2) C 10 - O 19 /111. RY*( 3) C 10 1.24 2.21 0.125 193. BD*( 2) C 10 - O 19 /116. RY*( 8) C 10 0.87 1.34 0.082 193. BD*( 2) C 10 - O 19 /155. RY*( 2) O 19 0.98 1.06 0.077 193. BD*( 2) C 10 - O 19 /188. BD*( 2) C 8 - C 9 3.22 0.11 0.042 193. BD*( 2) C 10 - O 19 /189. BD*( 3) C 8 - C 9 12.60 0.11 0.082 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H10O4) 1. BD ( 1) C 1 - C 2 1.99318 -0.63270 183(v),178(g),69(v),70(v) 2. BD ( 1) C 1 - O 6 1.98757 -0.82610 185(v),180(v),80(v),82(v) 3. BD ( 1) C 1 - H 21 1.98322 -0.53225 183(v),181(v),56(v),70(v) 4. BD ( 1) C 1 - H 22 1.98648 -0.54001 182(v),56(v),177(g) 5. BD ( 1) C 2 - H 3 1.98175 -0.51397 177(v) 6. BD ( 1) C 2 - H 4 1.98913 -0.51377 178(v),47(v) 7. BD ( 1) C 2 - H 5 1.98919 -0.51166 179(v),46(v),177(v) 8. BD ( 1) O 6 - C 7 1.99260 -0.93720 46(v),187(v) 9. BD ( 1) C 7 - C 8 1.98482 -0.74440 187(g),190(v),99(v),100(v) 164(v),185(g),177(v),89(g) 10. BD ( 1) C 7 - O 20 1.99302 -1.08843 177(v),187(v),79(g),184(g) 90(v),189(v) 11. BD ( 2) C 7 - O 20 1.97656 -0.38912 188(v),189(v),186(g),92(v) 12. BD ( 1) C 8 - C 9 1.98439 -0.88988 190(g),184(g),113(v),82(v) 13. BD ( 2) C 8 - C 9 1.91493 -0.31360 186(v),191(v),193(v),192(v) 183(v),185(v),84(v) 14. BD ( 3) C 8 - C 9 1.90567 -0.31410 193(v),186(v),183(v),185(v) 191(v),192(v) 15. BD ( 1) C 9 - C 10 1.97773 -0.74555 187(g),184(v),194(v),89(v) 154(v),192(g),122(v),119(v) 16. BD ( 1) C 10 - O 11 1.99201 -0.94325 187(v),129(v),130(v),188(v) 100(v) 17. BD ( 1) C 10 - O 19 1.99577 -1.09884 187(v),190(g),109(g),100(v) 18. BD ( 2) C 10 - O 19 1.97950 -0.39984 189(v),188(v),193(g),102(v) 19. BD ( 1) O 11 - C 12 1.98604 -0.81517 190(v),109(v),198(v) 20. BD ( 1) C 12 - C 13 1.99231 -0.62930 120(v),191(v),196(g) 21. BD ( 1) C 12 - H 17 1.98416 -0.53222 191(v),199(v),139(v),119(v) 22. BD ( 1) C 12 - H 18 1.98851 -0.53383 200(v),139(v),194(g) 23. BD ( 1) C 13 - H 14 1.98103 -0.51035 194(v) 24. BD ( 1) C 13 - H 15 1.98917 -0.50850 196(v),129(v) 25. BD ( 1) C 13 - H 16 1.98952 -0.50939 197(v),194(v) 26. CR ( 1) C 1 1.99924 -10.14518 177(g),58(v),183(v) 27. CR ( 1) C 2 1.99944 -10.06960 49(v) 28. CR ( 1) O 6 1.99974 -19.00355 80(v),46(v) 29. CR ( 1) C 7 1.99925 -10.23138 187(v),177(v),91(v) 30. CR ( 1) C 8 1.99841 -10.08828 190(v),187(g),99(v),80(v) 100(v),101(v),184(g),82(v) 31. CR ( 1) C 9 1.99837 -10.08720 184(v),89(v),187(g),91(v) 113(v),192(v),190(g),110(v) 32. CR ( 1) C 10 1.99930 -10.23653 187(v),101(v),194(v) 33. CR ( 1) O 11 1.99975 -19.00711 109(v),130(v),110(v),192(v) 34. CR ( 1) C 12 1.99926 -10.14275 194(g),141(v),191(v) 35. CR ( 1) C 13 1.99945 -10.06621 132(v) 36. CR ( 1) O 19 1.99979 -18.89868 109(v),190(v),191(v) 37. CR ( 1) O 20 1.99980 -18.88785 79(v),184(v),183(v) 38. LP ( 1) O 6 1.95472 -0.55767 184(v),179(v),185(v),80(v) 178(v),47(v),83(v),46(v) 189(r) 39. LP ( 2) O 6 1.78392 -0.32982 186(v),176(v),81(v),179(v) 178(v),180(r),48(v),86(v) 40. LP ( 1) O 11 1.96209 -0.58263 192(v),130(v),197(v),109(v) 112(v),196(v),190(v) 41. LP ( 2) O 11 1.77374 -0.33625 193(v),195(v),111(v),197(v) 131(v),116(v),196(v),198(r) 42. LP ( 1) O 19 1.97826 -0.70937 109(v),190(v),191(v),113(v) 43. LP ( 2) O 19 1.82525 -0.27567 191(v),190(v),110(v),112(v) 158(g),188(r) 44. LP ( 1) O 20 1.97969 -0.69784 79(v),184(v),183(v) 45. LP ( 2) O 20 1.81742 -0.26103 183(v),184(v),80(v),82(v) 189(r),83(v),168(g) 46. RY*( 1) C 1 0.00286 0.81307 47. RY*( 2) C 1 0.00242 1.13220 48. RY*( 3) C 1 0.00150 1.78222 49. RY*( 4) C 1 0.00078 1.05620 50. RY*( 5) C 1 0.00047 1.73471 51. RY*( 6) C 1 0.00028 1.92299 52. RY*( 7) C 1 0.00020 1.69294 53. RY*( 8) C 1 0.00006 1.58521 54. RY*( 9) C 1 0.00001 4.13600 55. RY*( 10) C 1 0.00002 1.99126 56. RY*( 1) C 2 0.00172 0.85453 57. RY*( 2) C 2 0.00129 0.76802 58. RY*( 3) C 2 0.00046 0.71182 59. RY*( 4) C 2 0.00017 1.42897 60. RY*( 5) C 2 0.00011 1.86659 61. RY*( 6) C 2 0.00001 1.83469 62. RY*( 7) C 2 0.00001 1.86657 63. RY*( 8) C 2 0.00001 2.05469 64. RY*( 9) C 2 0.00000 2.02836 65. RY*( 10) C 2 0.00000 3.96267 66. RY*( 1) H 3 0.00087 0.62983 67. RY*( 1) H 4 0.00098 0.65710 68. RY*( 1) H 5 0.00126 0.63227 69. RY*( 1) O 6 0.00228 1.14063 70. RY*( 2) O 6 0.00197 1.12397 71. RY*( 3) O 6 0.00147 1.75594 72. RY*( 4) O 6 0.00054 1.85988 73. RY*( 5) O 6 0.00021 1.96781 74. RY*( 6) O 6 0.00006 2.83513 75. RY*( 7) O 6 0.00004 2.53707 76. RY*( 8) O 6 0.00002 2.98712 77. RY*( 9) O 6 0.00002 1.96543 78. RY*( 10) O 6 0.00002 2.21278 79. RY*( 1) C 7 0.01392 0.79033 80. RY*( 2) C 7 0.00849 1.41824 81. RY*( 3) C 7 0.00355 2.16190 82. RY*( 4) C 7 0.00268 1.90694 83. RY*( 5) C 7 0.00226 2.12753 84. RY*( 6) C 7 0.00109 1.42076 85. RY*( 7) C 7 0.00080 2.43207 86. RY*( 8) C 7 0.00027 1.41975 87. RY*( 9) C 7 0.00018 2.20642 88. RY*( 10) C 7 0.00001 2.33198 89. RY*( 1) C 8 0.00395 1.70928 90. RY*( 2) C 8 0.00221 0.82269 91. RY*( 3) C 8 0.00139 1.45220 92. RY*( 4) C 8 0.00048 1.34941 93. RY*( 5) C 8 0.00024 2.30665 94. RY*( 6) C 8 0.00016 1.81153 95. RY*( 7) C 8 0.00011 3.22328 96. RY*( 8) C 8 0.00003 1.77675 97. RY*( 9) C 8 0.00003 2.91969 98. RY*( 10) C 8 0.00001 1.85974 99. RY*( 1) C 9 0.00408 1.54924 100. RY*( 2) C 9 0.00365 0.96377 101. RY*( 3) C 9 0.00147 1.48231 102. RY*( 4) C 9 0.00072 1.10681 103. RY*( 5) C 9 0.00022 2.31355 104. RY*( 6) C 9 0.00016 2.60018 105. RY*( 7) C 9 0.00007 2.63055 106. RY*( 8) C 9 0.00004 1.75834 107. RY*( 9) C 9 0.00001 2.62727 108. RY*( 10) C 9 0.00002 1.97186 109. RY*( 1) C 10 0.01788 0.75425 110. RY*( 2) C 10 0.00604 1.73224 111. RY*( 3) C 10 0.00361 2.19579 112. RY*( 4) C 10 0.00282 2.04622 113. RY*( 5) C 10 0.00186 2.30441 114. RY*( 6) C 10 0.00129 1.52318 115. RY*( 7) C 10 0.00097 1.99949 116. RY*( 8) C 10 0.00041 1.32774 117. RY*( 9) C 10 0.00021 2.12219 118. RY*( 10) C 10 0.00001 2.32988 119. RY*( 1) O 11 0.00269 1.17837 120. RY*( 2) O 11 0.00190 1.08233 121. RY*( 3) O 11 0.00073 1.86064 122. RY*( 4) O 11 0.00065 1.58903 123. RY*( 5) O 11 0.00017 1.96315 124. RY*( 6) O 11 0.00010 2.37830 125. RY*( 7) O 11 0.00002 2.21531 126. RY*( 8) O 11 0.00002 1.96037 127. RY*( 9) O 11 0.00002 3.78095 128. RY*( 10) O 11 0.00002 2.11410 129. RY*( 1) C 12 0.00399 1.01672 130. RY*( 2) C 12 0.00262 0.75817 131. RY*( 3) C 12 0.00143 1.74802 132. RY*( 4) C 12 0.00069 0.91678 133. RY*( 5) C 12 0.00050 1.96961 134. RY*( 6) C 12 0.00035 2.01143 135. RY*( 7) C 12 0.00019 1.98949 136. RY*( 8) C 12 0.00014 1.59214 137. RY*( 9) C 12 0.00002 2.20650 138. RY*( 10) C 12 0.00000 3.71109 139. RY*( 1) C 13 0.00171 0.88243 140. RY*( 2) C 13 0.00113 0.80314 141. RY*( 3) C 13 0.00049 0.63495 142. RY*( 4) C 13 0.00015 1.32757 143. RY*( 5) C 13 0.00010 1.95239 144. RY*( 6) C 13 0.00000 2.05101 145. RY*( 7) C 13 0.00000 1.84577 146. RY*( 8) C 13 0.00001 1.89150 147. RY*( 9) C 13 0.00000 3.98762 148. RY*( 10) C 13 0.00000 2.05118 149. RY*( 1) H 14 0.00076 0.63310 150. RY*( 1) H 15 0.00117 0.65838 151. RY*( 1) H 16 0.00124 0.63434 152. RY*( 1) H 17 0.00113 0.58936 153. RY*( 1) H 18 0.00224 0.64385 154. RY*( 1) O 19 0.00163 1.31541 155. RY*( 2) O 19 0.00078 1.04787 156. RY*( 3) O 19 0.00027 2.27188 157. RY*( 4) O 19 0.00021 1.48278 158. RY*( 5) O 19 0.00010 1.71436 159. RY*( 6) O 19 0.00004 1.87534 160. RY*( 7) O 19 0.00004 2.14987 161. RY*( 8) O 19 0.00000 1.84617 162. RY*( 9) O 19 0.00001 2.60253 163. RY*( 10) O 19 0.00001 2.70598 164. RY*( 1) O 20 0.00163 1.25461 165. RY*( 2) O 20 0.00090 1.06291 166. RY*( 3) O 20 0.00066 2.06093 167. RY*( 4) O 20 0.00020 2.30329 168. RY*( 5) O 20 0.00010 1.86447 169. RY*( 6) O 20 0.00004 1.78551 170. RY*( 7) O 20 0.00005 1.59855 171. RY*( 8) O 20 0.00000 2.05738 172. RY*( 9) O 20 0.00000 3.15566 173. RY*( 10) O 20 0.00001 1.92346 174. RY*( 1) H 21 0.00131 0.58862 175. RY*( 1) H 22 0.00181 0.67393 176. BD*( 1) C 1 - C 2 0.01399 0.37112 177. BD*( 1) C 1 - O 6 0.03313 0.24412 178. BD*( 1) C 1 - H 21 0.01440 0.44867 179. BD*( 1) C 1 - H 22 0.02093 0.43106 180. BD*( 1) C 2 - H 3 0.00529 0.43394 181. BD*( 1) C 2 - H 4 0.00726 0.44004 182. BD*( 1) C 2 - H 5 0.00712 0.44329 183. BD*( 1) O 6 - C 7 0.10483 0.37030 177(g),80(g),184(g),179(v) 189(v),75(g),87(g),83(g) 185(g) 184. BD*( 1) C 7 - C 8 0.07782 0.42814 185. BD*( 1) C 7 - O 20 0.01920 0.60995 186. BD*( 2) C 7 - O 20 0.26181 -0.00234 188(v),189(v),81(g),165(g) 86(g) 187. BD*( 1) C 8 - C 9 0.01856 0.94473 188. BD*( 2) C 8 - C 9 0.05371 0.09897 189. BD*( 3) C 8 - C 9 0.05724 0.09785 190. BD*( 1) C 9 - C 10 0.06780 0.43807 191. BD*( 1) C 10 - O 11 0.10559 0.36431 110(g),194(g),192(g),188(v) 197(v) 192. BD*( 1) C 10 - O 19 0.02342 0.58653 193. BD*( 2) C 10 - O 19 0.27730 -0.01304 189(v),188(v),111(g),155(g) 116(g) 194. BD*( 1) O 11 - C 12 0.03425 0.23504 195. BD*( 1) C 12 - C 13 0.01242 0.37416 196. BD*( 1) C 12 - H 17 0.01389 0.44833 197. BD*( 1) C 12 - H 18 0.01955 0.44434 198. BD*( 1) C 13 - H 14 0.00499 0.43687 199. BD*( 1) C 13 - H 15 0.00752 0.45155 200. BD*( 1) C 13 - H 16 0.00709 0.44405 ------------------------------- Total Lewis 88.58516 ( 98.4280%) Valence non-Lewis 1.26911 ( 1.4101%) Rydberg non-Lewis 0.14573 ( 0.1619%) ------------------------------- Total unit 1 90.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-39\SP\RB3LYP\6-31G(d)\C8H10O4\AVANAARTSEN\22-Apr-20 19\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivit y\\C8H10O4\\0,1\C,0,0.,0.,0.\C,0,0.107352,0.961009,-1.173562\H,0,0.184 701,1.990259,-0.805208\H,0,0.994208,0.747621,-1.778968\H,0,-0.777559,0 .887495,-1.813096\O,0,-0.225376,-1.356173,-0.455388\C,0,0.798839,-2.19 1622,-0.707027\C,0,2.150241,-1.707458,-0.45199\C,0,3.311977,-1.398852, -0.29297\C,0,4.694332,-1.0538,-0.014206\O,0,5.316669,-0.64317,-1.13112 \C,0,6.71768,-0.276295,-0.990597\C,0,7.618441,-1.497165,-1.08899\H,0,8 .667695,-1.181996,-1.061217\H,0,7.443007,-2.177664,-0.251189\H,0,7.444 823,-2.034577,-2.026549\H,0,6.887557,0.420186,-1.814343\H,0,6.848202,0 .244124,-0.039007\O,0,5.186715,-1.13076,1.091412\O,0,0.608618,-3.3101, -1.123997\H,0,-0.873395,0.221172,0.617865\H,0,0.889738,0.034736,0.6361 86\\Version=ES64L-G16RevB.01\State=1-A\HF=-611.7054783\RMSD=9.575e-09\ Dipole=0.7703414,1.6896561,-0.2077366\Quadrupole=5.895838,-2.7103977,- 3.1854402,-6.7779473,-6.06228,-0.936944\PG=C01 [X(C8H10O4)]\\@ EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 2 minutes 36.3 seconds. Elapsed time: 0 days 0 hours 2 minutes 36.4 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 22 21:29:23 2019.