Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513791/Gau-18694.inp" -scrdir="/scratch/webmo-13362/513791/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 18695. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ----------------------------------------------------------------- #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; ---------------------------------------------- 4-methoxybenzaldehyde dimethyl acetal C10H14O3 ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 O 5 B9 4 A8 3 D7 0 C 10 B10 5 A9 4 D8 0 H 11 B11 10 A10 5 D9 0 H 11 B12 10 A11 5 D10 0 H 11 B13 10 A12 5 D11 0 H 4 B14 5 A13 6 D12 0 H 3 B15 4 A14 5 D13 0 O 1 B16 2 A15 3 D14 0 C 17 B17 1 A16 2 D15 0 H 18 B18 17 A17 1 D16 0 H 18 B19 17 A18 1 D17 0 H 18 B20 17 A19 1 D18 0 O 1 B21 2 A20 3 D19 0 C 22 B22 1 A21 2 D20 0 H 23 B23 22 A22 1 D21 0 H 23 B24 22 A23 1 D22 0 H 23 B25 22 A24 1 D23 0 H 1 B26 2 A25 3 D24 0 Variables: B1 1.5123 B2 1.3922 B3 1.39938 B4 1.39823 B5 1.40544 B6 1.40419 B7 1.08565 B8 1.08567 B9 1.36533 B10 1.41805 B11 1.09829 B12 1.09819 B13 1.09161 B14 1.08395 B15 1.08813 B16 1.42382 B17 1.41477 B18 1.10223 B19 1.0991 B20 1.09285 B21 1.39603 B22 1.42207 B23 1.09257 B24 1.10146 B25 1.09498 B26 1.10943 A1 121.37656 A2 121.40129 A3 119.31414 A4 119.73007 A5 118.67495 A6 119.11444 A7 121.44016 A8 124.71658 A9 118.23457 A10 111.61393 A11 111.59845 A12 105.9403 A13 121.16581 A14 118.93919 A15 112.38102 A16 113.95957 A17 111.5955 A18 112.01565 A19 106.76484 A20 108.29166 A21 114.08916 A22 106.38316 A23 111.04876 A24 111.68212 A25 110.07217 D1 179.5292 D2 0.04825 D3 0.12524 D4 -0.26856 D5 -179.65503 D6 179.84527 D7 179.93978 D8 0.51161 D9 -61.47001 D10 60.88979 D11 179.71903 D12 -179.83069 D13 179.79406 D14 126.38801 D15 -74.11396 D16 -58.11078 D17 63.71448 D18 -176.95945 D19 -115.00374 D20 174.28979 D21 -175.14709 D22 -56.65096 D23 65.16304 D24 5.61558 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.512303 3 6 0 1.188609 0.000000 2.237165 4 6 0 1.189234 0.009814 3.636508 5 6 0 -0.029636 0.018809 4.321576 6 6 0 -1.235214 0.015216 3.599199 7 6 0 -1.216694 0.004349 2.213299 8 1 0 -2.147897 -0.001332 1.655201 9 1 0 -2.168976 0.021179 4.153037 10 8 0 -0.157580 0.027604 5.680872 11 6 0 1.023367 0.038881 6.465788 12 1 0 1.634667 -0.856425 6.289795 13 1 0 1.630590 0.932657 6.269662 14 1 0 0.691989 0.049605 7.505825 15 1 0 2.132702 0.009603 4.170194 16 1 0 2.140637 -0.003545 1.710224 17 8 0 -0.781052 -1.059857 -0.542138 18 6 0 -0.175127 -2.333694 -0.433666 19 1 0 0.807467 -2.359336 -0.932427 20 1 0 -0.041718 -2.638629 0.613823 21 1 0 -0.841960 -3.043239 -0.929848 22 8 0 -0.560256 1.201268 -0.438151 23 6 0 -0.504764 1.387883 -1.846832 24 1 0 -0.891308 2.391318 -2.040228 25 1 0 0.531982 1.325745 -2.213586 26 1 0 -1.114149 0.648705 -2.377152 27 1 0 1.037041 -0.101968 -0.380759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512303 0.000000 3 C 2.533318 1.392199 0.000000 4 C 3.826037 2.434465 1.399377 0.000000 5 C 4.321718 2.809492 2.414382 1.398229 0.000000 6 C 3.805289 2.425103 2.780339 2.424741 1.405439 7 C 2.525680 1.404194 2.405425 2.795361 2.419534 8 H 2.711670 2.152645 3.386880 3.880998 3.405435 9 H 4.685362 3.417365 3.865797 3.397720 2.145969 10 O 5.683124 4.171638 3.697581 2.448193 1.365333 11 C 6.546388 5.058241 4.232028 2.834287 2.388905 12 H 6.554931 5.121527 4.166082 2.826432 2.722100 13 H 6.545023 5.114796 4.162478 2.824878 2.717814 14 H 7.537819 6.033541 5.292245 3.901340 3.265139 15 H 4.683912 3.407770 2.151280 1.083953 2.167650 16 H 2.739928 2.149770 1.088134 2.148468 3.395547 17 O 1.423816 2.440096 3.567546 4.742078 5.038239 18 C 2.380098 3.043615 3.799901 4.890790 5.307331 19 H 2.662309 3.492158 3.969641 5.160793 5.827594 20 H 2.709406 2.787717 3.333363 4.203108 4.561748 21 H 3.291628 3.991779 4.838852 5.856491 6.132981 22 O 1.396033 2.358220 3.414512 4.591636 4.933028 23 C 2.364697 3.669440 4.633872 5.902179 6.336353 24 H 3.267317 4.374163 5.323584 6.498118 6.844255 25 H 2.634496 3.990345 4.690197 6.032184 6.688186 26 H 2.704256 4.097561 5.197638 6.471310 6.815122 27 H 1.109427 2.160911 2.624290 4.021703 4.823312 6 7 8 9 10 6 C 0.000000 7 C 1.386066 0.000000 8 H 2.147648 1.085654 0.000000 9 H 1.085671 2.160950 2.498027 0.000000 10 O 2.344101 3.625786 4.490905 2.525873 0.000000 11 C 3.649531 4.806529 5.761968 3.942104 1.418046 12 H 4.029303 5.048664 6.043048 4.450126 2.089125 13 H 4.023171 5.042109 6.036766 4.443826 2.088862 14 H 4.356262 5.626361 6.503641 4.407619 2.013132 15 H 3.415981 3.879165 4.964760 4.301727 2.743695 16 H 3.868455 3.394822 4.288887 4.953857 4.587899 17 O 4.302641 2.985759 2.795897 5.013945 6.348003 18 C 4.785934 3.682083 3.700689 5.527993 6.554664 19 H 5.508782 4.424910 4.581503 6.355156 7.096797 20 H 4.168908 3.305181 3.532108 4.911806 5.726885 21 H 5.479148 4.394040 4.200136 6.081723 7.321207 22 O 4.261747 2.982234 2.889459 5.005956 6.243563 23 C 5.663659 4.348066 4.110236 6.374630 7.657495 24 H 6.129215 4.888353 4.578208 6.753260 8.108075 25 H 6.215218 4.939764 4.889825 7.037823 8.030139 26 H 6.011052 4.636589 4.213200 6.644533 8.138338 27 H 4.584424 3.437989 3.781414 5.554189 6.179586 11 12 13 14 15 11 C 0.000000 12 H 1.098287 0.000000 13 H 1.098189 1.789200 0.000000 14 H 1.091606 1.785570 1.785736 0.000000 15 H 2.549751 2.343235 2.347745 3.633687 0.000000 16 H 4.885230 4.685710 4.682424 5.974143 2.460018 17 O 7.319438 7.249303 7.495782 8.256540 5.642675 18 C 7.393779 7.117767 7.672305 8.334718 5.657972 19 H 7.780208 7.423173 7.961459 8.776128 5.779694 20 H 6.522956 6.180872 6.894868 7.434017 4.938523 21 H 8.226441 7.939716 8.588026 9.114782 6.646720 22 O 7.177979 7.370010 7.061637 8.124112 5.468906 23 C 8.558892 8.707398 8.405025 9.523413 6.712711 24 H 9.030628 9.290730 8.805789 9.955780 7.306610 25 H 8.788003 8.847896 8.563115 9.804135 6.711720 26 H 9.118029 9.216148 9.076432 10.064506 7.336092 27 H 6.848009 6.739634 6.756541 7.895584 4.682318 16 17 18 19 20 16 H 0.000000 17 O 3.837342 0.000000 18 C 3.922833 1.414769 0.000000 19 H 3.782948 2.089105 1.102230 0.000000 20 H 3.592831 2.091741 1.099098 1.786059 0.000000 21 H 5.010549 2.021838 1.092848 1.785592 1.785222 22 O 3.655395 2.274259 3.555883 3.846151 4.015014 23 C 4.646167 2.787471 3.994475 4.074277 4.741522 24 H 5.384603 3.763912 5.041794 5.165440 5.750317 25 H 4.444218 3.195136 4.130329 3.911149 4.903023 26 H 5.265521 2.529311 3.681522 3.850734 4.571937 27 H 2.366394 2.061324 2.540227 2.335113 2.930455 21 22 23 24 25 21 H 0.000000 22 O 4.282168 0.000000 23 C 4.537554 1.422071 0.000000 24 H 5.547051 2.022984 1.092566 0.000000 25 H 4.756440 2.088216 1.101458 1.786407 0.000000 26 H 3.974824 2.090897 1.094976 1.788819 1.787424 27 H 3.533160 2.062299 2.597342 3.562139 2.377541 26 27 26 H 0.000000 27 H 3.029309 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 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 1.924490 -0.054499 -0.340752 2 6 0 0.425812 -0.064946 -0.138478 3 6 0 -0.451509 0.050536 -1.213275 4 6 0 -1.838394 0.031169 -1.027721 5 6 0 -2.354314 -0.106068 0.264578 6 6 0 -1.477163 -0.219714 1.356800 7 6 0 -0.106153 -0.197451 1.154277 8 1 0 0.571514 -0.282341 1.998200 9 1 0 -1.901151 -0.324128 2.350789 10 8 0 -3.684310 -0.137178 0.571624 11 6 0 -4.620194 -0.034106 -0.488731 12 1 0 -4.521513 0.919750 -1.024132 13 1 0 -4.513089 -0.860347 -1.204185 14 1 0 -5.606608 -0.085551 -0.024033 15 1 0 -2.493470 0.123332 -1.886403 16 1 0 -0.056635 0.154210 -2.221919 17 8 0 2.573370 0.924443 0.464158 18 6 0 2.393423 2.252361 0.010479 19 1 0 2.756431 2.380921 -1.022287 20 1 0 1.339584 2.562005 0.049982 21 1 0 2.979119 2.894064 0.673423 22 8 0 2.425527 -1.303317 0.031168 23 6 0 3.812835 -1.473609 -0.230872 24 1 0 4.049421 -2.509699 0.022593 25 1 0 4.038028 -1.304165 -1.295665 26 1 0 4.424877 -0.796367 0.373878 27 1 0 2.163792 0.154696 -1.403673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8743503 0.3697789 0.3562825 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.5484671660D+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 **** 11 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 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 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 **** 18 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 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 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 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 **** 23 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 **** 24 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 **** 25 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 **** 26 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 **** 27 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 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 801.0960663031 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 223 RedAO= T EigKep= 4.26D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 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) = -615.126393916 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0092 ********************************************************************** 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) (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) (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 -- -19.17700 -19.14746 -19.14569 -10.27988 -10.24562 Alpha occ. eigenvalues -- -10.24100 -10.22477 -10.22007 -10.19056 -10.18585 Alpha occ. eigenvalues -- -10.18470 -10.18170 -10.18100 -1.06282 -1.06198 Alpha occ. eigenvalues -- -1.00054 -0.84874 -0.76782 -0.74527 -0.72217 Alpha occ. eigenvalues -- -0.69014 -0.67522 -0.61860 -0.60861 -0.57181 Alpha occ. eigenvalues -- -0.53231 -0.50558 -0.49875 -0.49459 -0.46879 Alpha occ. eigenvalues -- -0.46767 -0.44531 -0.43717 -0.42968 -0.41914 Alpha occ. eigenvalues -- -0.41582 -0.40955 -0.40641 -0.37359 -0.36187 Alpha occ. eigenvalues -- -0.35689 -0.32577 -0.32272 -0.31790 -0.31343 Alpha occ. eigenvalues -- -0.26585 -0.25712 -0.24651 -0.21595 Alpha virt. eigenvalues -- 0.00299 0.00914 0.09223 0.10121 0.11019 Alpha virt. eigenvalues -- 0.12551 0.13516 0.13974 0.14639 0.14812 Alpha virt. eigenvalues -- 0.15592 0.16341 0.16665 0.16944 0.17466 Alpha virt. eigenvalues -- 0.17868 0.18473 0.19261 0.19743 0.22248 Alpha virt. eigenvalues -- 0.25360 0.25878 0.26791 0.28149 0.32607 Alpha virt. eigenvalues -- 0.35349 0.36887 0.37187 0.47729 0.50178 Alpha virt. eigenvalues -- 0.51439 0.51917 0.52263 0.53775 0.54097 Alpha virt. eigenvalues -- 0.54221 0.55575 0.56047 0.56976 0.58154 Alpha virt. eigenvalues -- 0.59079 0.59464 0.60962 0.61203 0.61951 Alpha virt. eigenvalues -- 0.62897 0.66193 0.67518 0.68438 0.70323 Alpha virt. eigenvalues -- 0.72069 0.74380 0.77248 0.79445 0.80714 Alpha virt. eigenvalues -- 0.81846 0.83358 0.84595 0.84658 0.85603 Alpha virt. eigenvalues -- 0.86286 0.86561 0.86952 0.87882 0.89432 Alpha virt. eigenvalues -- 0.90848 0.92873 0.93569 0.94387 0.95488 Alpha virt. eigenvalues -- 0.97982 0.98313 1.00603 1.01355 1.03420 Alpha virt. eigenvalues -- 1.03767 1.06002 1.07611 1.08655 1.14549 Alpha virt. eigenvalues -- 1.16398 1.17704 1.19181 1.20433 1.23597 Alpha virt. eigenvalues -- 1.25850 1.28955 1.32246 1.34511 1.36585 Alpha virt. eigenvalues -- 1.37848 1.38521 1.39497 1.45213 1.45634 Alpha virt. eigenvalues -- 1.46930 1.51645 1.52021 1.52706 1.52923 Alpha virt. eigenvalues -- 1.57659 1.63846 1.65576 1.68029 1.70867 Alpha virt. eigenvalues -- 1.73988 1.79430 1.80563 1.84299 1.85342 Alpha virt. eigenvalues -- 1.88581 1.90697 1.92179 1.94842 1.96103 Alpha virt. eigenvalues -- 1.98279 2.01317 2.02962 2.05918 2.06233 Alpha virt. eigenvalues -- 2.07538 2.08353 2.09564 2.10109 2.11067 Alpha virt. eigenvalues -- 2.12517 2.14141 2.15674 2.15744 2.16456 Alpha virt. eigenvalues -- 2.20545 2.23311 2.25403 2.27340 2.31698 Alpha virt. eigenvalues -- 2.32597 2.33470 2.35843 2.36731 2.40686 Alpha virt. eigenvalues -- 2.41794 2.49720 2.52927 2.54517 2.57391 Alpha virt. eigenvalues -- 2.60022 2.65667 2.66634 2.67553 2.70754 Alpha virt. eigenvalues -- 2.76987 2.80166 2.82224 2.85188 2.87158 Alpha virt. eigenvalues -- 2.97056 2.99271 3.01892 3.04295 3.19126 Alpha virt. eigenvalues -- 3.43283 3.92147 4.01476 4.05255 4.11649 Alpha virt. eigenvalues -- 4.14432 4.23425 4.24862 4.27914 4.31145 Alpha virt. eigenvalues -- 4.37659 4.45517 4.54975 4.77657 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17700 -19.14746 -19.14569 -10.27988 -10.24562 1 1 C 1S 0.00001 -0.00000 0.00001 0.99333 -0.00001 2 2S 0.00008 0.00022 0.00020 0.04969 -0.00012 3 2PX 0.00001 0.00007 0.00016 0.00043 -0.00006 4 2PY 0.00000 -0.00036 0.00020 -0.00011 -0.00001 5 2PZ 0.00001 0.00013 0.00025 0.00065 0.00001 6 3S -0.00085 -0.00179 -0.00203 -0.02309 0.00236 7 3PX 0.00018 -0.00010 -0.00072 0.00215 -0.00079 8 3PY 0.00005 0.00126 -0.00025 -0.00059 -0.00000 9 3PZ -0.00029 -0.00043 -0.00110 -0.00231 0.00032 10 4XX -0.00001 0.00004 0.00011 -0.00857 0.00004 11 4YY 0.00000 0.00021 0.00012 -0.00825 0.00001 12 4ZZ 0.00002 0.00004 0.00015 -0.00837 -0.00001 13 4XY -0.00000 -0.00004 0.00011 -0.00008 -0.00000 14 4XZ -0.00000 0.00005 0.00011 -0.00003 0.00000 15 4YZ -0.00001 -0.00005 0.00015 -0.00009 0.00001 16 2 C 1S 0.00001 0.00003 0.00001 0.00113 -0.00012 17 2S 0.00006 0.00019 0.00007 -0.00030 -0.00035 18 2PX -0.00004 0.00003 0.00005 -0.00018 0.00014 19 2PY -0.00000 -0.00005 -0.00002 0.00002 0.00000 20 2PZ 0.00002 -0.00000 -0.00001 0.00005 -0.00003 21 3S -0.00085 -0.00053 0.00040 0.00545 0.00542 22 3PX 0.00110 0.00044 -0.00013 0.00543 -0.00499 23 3PY -0.00001 0.00002 -0.00003 0.00031 -0.00003 24 3PZ -0.00000 0.00053 0.00089 -0.00146 0.00047 25 4XX 0.00002 -0.00001 -0.00002 -0.00018 -0.00004 26 4YY 0.00003 0.00001 -0.00000 -0.00014 -0.00012 27 4ZZ -0.00003 0.00007 0.00004 -0.00016 0.00005 28 4XY 0.00000 0.00005 -0.00005 0.00004 -0.00000 29 4XZ -0.00002 -0.00002 -0.00002 0.00009 0.00002 30 4YZ 0.00001 0.00002 -0.00003 -0.00000 -0.00002 31 3 C 1S -0.00001 -0.00001 -0.00001 -0.00004 0.00009 32 2S -0.00007 -0.00007 -0.00002 -0.00010 0.00026 33 2PX -0.00007 -0.00001 0.00000 -0.00007 0.00012 34 2PY -0.00000 0.00003 -0.00002 0.00001 0.00001 35 2PZ 0.00002 0.00000 -0.00000 0.00001 -0.00005 36 3S 0.00223 0.00086 0.00048 0.00023 -0.00828 37 3PX -0.00067 0.00026 0.00016 -0.00052 0.00208 38 3PY -0.00010 -0.00018 0.00003 -0.00011 0.00041 39 3PZ 0.00091 0.00047 0.00010 0.00041 -0.00393 40 4XX 0.00005 -0.00001 0.00000 -0.00012 0.00003 41 4YY -0.00000 -0.00003 -0.00001 -0.00009 0.00006 42 4ZZ 0.00000 -0.00000 -0.00002 0.00007 0.00003 43 4XY -0.00000 -0.00001 -0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00000 -0.00002 -0.00003 45 4YZ -0.00000 -0.00001 -0.00001 -0.00003 0.00000 46 4 C 1S 0.00003 0.00001 0.00001 -0.00004 0.00419 47 2S 0.00023 0.00004 0.00003 -0.00017 -0.00068 48 2PX 0.00007 0.00000 0.00000 -0.00006 -0.00003 49 2PY 0.00000 -0.00001 0.00000 -0.00000 0.00003 50 2PZ -0.00002 0.00000 0.00000 -0.00001 -0.00029 51 3S -0.00310 -0.00050 -0.00031 0.00083 0.01371 52 3PX -0.00166 -0.00003 -0.00002 0.00027 0.00400 53 3PY 0.00018 0.00009 0.00001 -0.00006 -0.00070 54 3PZ -0.00170 -0.00043 -0.00021 0.00084 0.00658 55 4XX -0.00007 0.00000 -0.00000 0.00002 -0.00031 56 4YY 0.00006 0.00001 0.00001 -0.00008 -0.00034 57 4ZZ -0.00008 -0.00000 -0.00000 0.00000 -0.00037 58 4XY 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222 27 H 1S 0.54277 223 2S 0.36643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.731057 0.345574 -0.038996 0.006085 0.000231 0.005381 2 C 0.345574 4.795132 0.543535 -0.022374 -0.032432 -0.030053 3 C -0.038996 0.543535 5.004251 0.465287 -0.001460 -0.041622 4 C 0.006085 -0.022374 0.465287 5.121738 0.476323 -0.065076 5 C 0.000231 -0.032432 -0.001460 0.476323 4.508690 0.531958 6 C 0.005381 -0.030053 -0.041622 -0.065076 0.531958 5.006739 7 C -0.038616 0.495962 -0.051908 -0.042083 -0.016431 0.509147 8 H -0.007761 -0.044019 0.006360 0.000286 0.004140 -0.042286 9 H -0.000132 0.003974 0.000228 0.007415 -0.037638 0.345493 10 O 0.000000 0.000153 0.004006 -0.061881 0.280933 -0.053937 11 C -0.000000 -0.000007 0.000327 -0.006784 -0.043194 0.004241 12 H 0.000000 -0.000001 -0.000178 0.004844 -0.004494 0.000027 13 H 0.000000 -0.000003 -0.000160 0.004888 -0.004439 0.000037 14 H -0.000000 -0.000000 0.000002 0.000229 0.003230 -0.000112 15 H -0.000137 0.003364 -0.037019 0.352319 -0.045854 0.004496 16 H -0.009867 -0.040172 0.348671 -0.042164 0.002946 0.000552 17 O 0.192310 -0.044878 0.001422 -0.000085 -0.000004 0.000349 18 C -0.031261 -0.004882 -0.000521 -0.000002 0.000009 -0.000047 19 H -0.009419 -0.002130 -0.000070 0.000002 -0.000001 0.000006 20 H -0.005252 0.011278 0.000949 -0.000036 -0.000012 -0.000194 21 H 0.004514 0.000043 0.000025 -0.000000 -0.000000 -0.000003 22 O 0.247370 -0.049811 0.000914 -0.000106 0.000008 0.000192 23 C -0.032375 0.006984 -0.000060 0.000004 -0.000000 0.000005 24 H 0.004998 -0.000123 0.000003 -0.000000 0.000000 -0.000000 25 H -0.008318 -0.000431 -0.000037 0.000000 -0.000000 0.000000 26 H -0.007871 0.000199 -0.000007 -0.000000 0.000000 -0.000000 27 H 0.351348 -0.074325 -0.007868 0.000221 -0.000045 -0.000052 7 8 9 10 11 12 1 C -0.038616 -0.007761 -0.000132 0.000000 -0.000000 0.000000 2 C 0.495962 -0.044019 0.003974 0.000153 -0.000007 -0.000001 3 C -0.051908 0.006360 0.000228 0.004006 0.000327 -0.000178 4 C -0.042083 0.000286 0.007415 -0.061881 -0.006784 0.004844 5 C -0.016431 0.004140 -0.037638 0.280933 -0.043194 -0.004494 6 C 0.509147 -0.042286 0.345493 -0.053937 0.004241 0.000027 7 C 4.965638 0.357335 -0.040548 0.003020 -0.000125 -0.000001 8 H 0.357335 0.573738 -0.005794 -0.000055 0.000003 -0.000000 9 H -0.040548 -0.005794 0.588565 0.000045 -0.000218 0.000030 10 O 0.003020 -0.000055 0.000045 8.196728 0.249024 -0.035579 11 C -0.000125 0.000003 -0.000218 0.249024 4.893599 0.362283 12 H -0.000001 -0.000000 0.000030 -0.035579 0.362283 0.602123 13 H 0.000001 -0.000000 0.000029 -0.035400 0.362780 -0.049765 14 H 0.000003 -0.000000 -0.000029 -0.033618 0.386414 -0.032037 15 H 0.000685 0.000016 -0.000162 -0.007854 0.006173 0.001878 16 H 0.006370 -0.000182 0.000017 -0.000050 -0.000007 0.000003 17 O -0.000301 0.005266 0.000002 -0.000000 -0.000000 0.000000 18 C -0.000641 0.000100 0.000001 -0.000000 -0.000000 0.000000 19 H 0.000342 0.000037 0.000000 -0.000000 0.000000 -0.000000 20 H 0.001694 -0.000189 -0.000004 0.000000 0.000000 -0.000000 21 H -0.000039 -0.000009 0.000000 0.000000 0.000000 -0.000000 22 O 0.001821 0.003216 -0.000001 -0.000000 -0.000000 -0.000000 23 C -0.000094 -0.000156 -0.000000 0.000000 0.000000 0.000000 24 H -0.000021 0.000004 0.000000 -0.000000 -0.000000 -0.000000 25 H 0.000081 0.000012 -0.000000 -0.000000 0.000000 0.000000 26 H -0.000038 -0.000022 0.000000 -0.000000 -0.000000 -0.000000 27 H 0.009727 0.000428 0.000002 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 -0.000137 -0.009867 0.192310 -0.031261 2 C -0.000003 -0.000000 0.003364 -0.040172 -0.044878 -0.004882 3 C -0.000160 0.000002 -0.037019 0.348671 0.001422 -0.000521 4 C 0.004888 0.000229 0.352319 -0.042164 -0.000085 -0.000002 5 C -0.004439 0.003230 -0.045854 0.002946 -0.000004 0.000009 6 C 0.000037 -0.000112 0.004496 0.000552 0.000349 -0.000047 7 C 0.000001 0.000003 0.000685 0.006370 -0.000301 -0.000641 8 H -0.000000 -0.000000 0.000016 -0.000182 0.005266 0.000100 9 H 0.000029 -0.000029 -0.000162 0.000017 0.000002 0.000001 10 O -0.035400 -0.033618 -0.007854 -0.000050 -0.000000 -0.000000 11 C 0.362780 0.386414 0.006173 -0.000007 -0.000000 -0.000000 12 H -0.049765 -0.032037 0.001878 0.000003 0.000000 0.000000 13 H 0.599450 -0.031751 0.001752 0.000002 -0.000000 -0.000000 14 H -0.031751 0.537976 -0.000105 -0.000000 0.000000 0.000000 15 H 0.001752 -0.000105 0.596097 -0.005332 0.000001 0.000000 16 H 0.000002 -0.000000 -0.005332 0.604054 0.000059 0.000004 17 O -0.000000 0.000000 0.000001 0.000059 8.289908 0.248801 18 C -0.000000 0.000000 0.000000 0.000004 0.248801 4.890034 19 H 0.000000 0.000000 0.000000 0.000116 -0.038813 0.358037 20 H 0.000000 -0.000000 -0.000005 -0.000101 -0.039543 0.361748 21 H 0.000000 0.000000 0.000000 0.000001 -0.033173 0.385180 22 O 0.000000 0.000000 0.000000 0.000115 -0.053922 0.003679 23 C -0.000000 -0.000000 -0.000000 -0.000036 -0.001871 0.000108 24 H 0.000000 0.000000 0.000000 0.000001 0.000162 0.000003 25 H -0.000000 0.000000 0.000000 0.000003 -0.001718 0.000056 26 H 0.000000 -0.000000 -0.000000 -0.000000 0.012144 -0.000751 27 H -0.000000 0.000000 0.000001 0.008531 -0.061309 -0.004554 19 20 21 22 23 24 1 C -0.009419 -0.005252 0.004514 0.247370 -0.032375 0.004998 2 C -0.002130 0.011278 0.000043 -0.049811 0.006984 -0.000123 3 C -0.000070 0.000949 0.000025 0.000914 -0.000060 0.000003 4 C 0.000002 -0.000036 -0.000000 -0.000106 0.000004 -0.000000 5 C -0.000001 -0.000012 -0.000000 0.000008 -0.000000 0.000000 6 C 0.000006 -0.000194 -0.000003 0.000192 0.000005 -0.000000 7 C 0.000342 0.001694 -0.000039 0.001821 -0.000094 -0.000021 8 H 0.000037 -0.000189 -0.000009 0.003216 -0.000156 0.000004 9 H 0.000000 -0.000004 0.000000 -0.000001 -0.000000 0.000000 10 O -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 12 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 13 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 14 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000005 0.000000 0.000000 -0.000000 0.000000 16 H 0.000116 -0.000101 0.000001 0.000115 -0.000036 0.000001 17 O -0.038813 -0.039543 -0.033173 -0.053922 -0.001871 0.000162 18 C 0.358037 0.361748 0.385180 0.003679 0.000108 0.000003 19 H 0.631580 -0.050062 -0.032757 0.000009 -0.000176 -0.000003 20 H -0.050062 0.609412 -0.033620 -0.000111 0.000025 0.000001 21 H -0.032757 -0.033620 0.550692 -0.000105 -0.000013 -0.000001 22 O 0.000009 -0.000111 -0.000105 8.229918 0.241330 -0.033260 23 C -0.000176 0.000025 -0.000013 0.241330 4.888449 0.383559 24 H -0.000003 0.000001 -0.000001 -0.033260 0.383559 0.554062 25 H 0.000105 -0.000001 -0.000002 -0.038244 0.356628 -0.032980 26 H 0.000011 0.000037 0.000069 -0.034754 0.369273 -0.033787 27 H 0.015833 -0.002004 -0.000205 -0.048191 -0.011138 -0.000189 25 26 27 1 C -0.008318 -0.007871 0.351348 2 C -0.000431 0.000199 -0.074325 3 C -0.000037 -0.000007 -0.007868 4 C 0.000000 -0.000000 0.000221 5 C -0.000000 0.000000 -0.000045 6 C 0.000000 -0.000000 -0.000052 7 C 0.000081 -0.000038 0.009727 8 H 0.000012 -0.000022 0.000428 9 H -0.000000 0.000000 0.000002 10 O -0.000000 -0.000000 -0.000000 11 C 0.000000 -0.000000 0.000000 12 H 0.000000 -0.000000 0.000000 13 H -0.000000 0.000000 -0.000000 14 H 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 0.000001 16 H 0.000003 -0.000000 0.008531 17 O -0.001718 0.012144 -0.061309 18 C 0.000056 -0.000751 -0.004554 19 H 0.000105 0.000011 0.015833 20 H -0.000001 0.000037 -0.002004 21 H -0.000002 0.000069 -0.000205 22 O -0.038244 -0.034754 -0.048191 23 C 0.356628 0.369273 -0.011138 24 H -0.032980 -0.033787 -0.000189 25 H 0.629640 -0.045968 0.015696 26 H -0.045968 0.583407 -0.001382 27 H 0.015696 -0.001382 0.718678 Mulliken charges: 1 1 C 0.301138 2 C 0.139444 3 C -0.196074 4 C -0.199050 5 C 0.377537 6 C -0.175239 7 C -0.160980 8 H 0.149532 9 H 0.138727 10 O -0.505534 11 C -0.214508 12 H 0.150868 13 H 0.152579 14 H 0.169797 15 H 0.129685 16 H 0.126468 17 O -0.474807 18 C -0.205102 19 H 0.127354 20 H 0.145988 21 H 0.159402 22 O -0.470070 23 C -0.200445 24 H 0.157573 25 H 0.125477 26 H 0.159443 27 H 0.090799 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.391937 2 C 0.139444 3 C -0.069607 4 C -0.069365 5 C 0.377537 6 C -0.036512 7 C -0.011448 10 O -0.505534 11 C 0.258735 17 O -0.474807 18 C 0.227642 22 O -0.470070 23 C 0.242048 Electronic spatial extent (au): = 3267.7500 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7300 Y= 1.2130 Z= -2.2008 Tot= 2.6168 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.0930 YY= -76.9495 ZZ= -73.9048 XY= 0.1912 XZ= 1.8545 YZ= -0.5831 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5562 YY= -5.3004 ZZ= -2.2557 XY= 0.1912 XZ= 1.8545 YZ= -0.5831 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.6656 YYY= 7.6700 ZZZ= 4.7266 XYY= 15.5050 XXY= -6.3388 XXZ= -27.5147 XZZ= -0.2726 YZZ= -1.2064 YYZ= 1.9433 XYZ= 0.2944 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2884.1519 YYYY= -490.3159 ZZZZ= -368.5775 XXXY= -49.8550 XXXZ= 64.2009 YYYX= 11.0736 YYYZ= 6.0896 ZZZX= -3.0786 ZZZY= -2.9543 XXYY= -598.0101 XXZZ= -613.3105 YYZZ= -155.9853 XXYZ= 3.4101 YYXZ= 5.0384 ZZXY= 0.9955 N-N= 8.010960663031D+02 E-N=-3.035837418529D+03 KE= 6.095046396814D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176998 29.024018 2 O -19.147464 29.026370 3 O -19.145693 29.026205 4 O -10.279880 15.893133 5 O -10.245623 15.884866 6 O -10.241001 15.884265 7 O -10.224766 15.884487 8 O -10.220072 15.884361 9 O -10.190559 15.879750 10 O -10.185854 15.880457 11 O -10.184702 15.878673 12 O -10.181705 15.881721 13 O -10.181003 15.880687 14 O -1.062819 2.516942 15 O -1.061983 2.370333 16 O -1.000545 2.617071 17 O -0.848745 1.545315 18 O -0.767821 1.690289 19 O -0.745267 1.595053 20 O -0.722168 1.665059 21 O -0.690142 1.647788 22 O -0.675217 1.637992 23 O -0.618601 1.647136 24 O -0.608615 1.484231 25 O -0.571805 1.591164 26 O -0.532308 1.350559 27 O -0.505581 1.414909 28 O -0.498754 1.640382 29 O -0.494586 1.538115 30 O -0.468794 1.488622 31 O -0.467667 1.239938 32 O -0.445309 1.270109 33 O -0.437165 1.191292 34 O -0.429676 1.378600 35 O -0.419140 1.271926 36 O -0.415821 1.369853 37 O -0.409545 1.391410 38 O -0.406405 1.356910 39 O -0.373590 1.124034 40 O -0.361869 1.509146 41 O -0.356886 1.644376 42 O -0.325765 1.997209 43 O -0.322724 1.868588 44 O -0.317903 1.934123 45 O -0.313434 1.777948 46 O -0.265854 2.184356 47 O -0.257122 2.080586 48 O -0.246508 1.207304 49 O -0.215952 1.604656 50 V 0.002986 1.357316 51 V 0.009137 1.625476 52 V 0.092233 1.142091 53 V 0.101207 1.049015 54 V 0.110191 1.244540 55 V 0.125505 1.181736 56 V 0.135155 1.558537 57 V 0.139738 1.475236 58 V 0.146387 1.508180 59 V 0.148120 1.646946 60 V 0.155916 1.098735 61 V 0.163410 1.087072 62 V 0.166655 1.059026 63 V 0.169441 1.154073 64 V 0.174655 1.129673 65 V 0.178684 1.479833 66 V 0.184734 1.264265 67 V 0.192607 1.471299 68 V 0.197433 1.243301 69 V 0.222480 1.426605 70 V 0.253600 2.120685 71 V 0.258783 2.204542 72 V 0.267912 2.278619 73 V 0.281491 2.231373 74 V 0.326073 1.691426 75 V 0.353491 1.886654 76 V 0.368872 2.295688 77 V 0.371874 1.935681 78 V 0.477286 2.097021 79 V 0.501781 2.031074 80 V 0.514393 2.069233 81 V 0.519175 2.224267 82 V 0.522626 2.120043 83 V 0.537745 2.001015 84 V 0.540968 2.250674 85 V 0.542208 2.144826 86 V 0.555749 1.918738 87 V 0.560473 2.363865 88 V 0.569756 2.195114 89 V 0.581540 1.845692 90 V 0.590789 2.063426 91 V 0.594643 2.160777 92 V 0.609616 2.618719 93 V 0.612029 2.054418 94 V 0.619512 2.108282 95 V 0.628967 1.947746 96 V 0.661926 2.586691 97 V 0.675175 2.280793 98 V 0.684384 2.203527 99 V 0.703229 2.165732 100 V 0.720687 2.265335 101 V 0.743797 2.323169 102 V 0.772477 2.268520 103 V 0.794454 2.696144 104 V 0.807139 2.412815 105 V 0.818464 2.796077 106 V 0.833581 2.714482 107 V 0.845946 2.745720 108 V 0.846585 2.732951 109 V 0.856034 2.557968 110 V 0.862858 2.717058 111 V 0.865615 2.551610 112 V 0.869516 2.563794 113 V 0.878817 2.637289 114 V 0.894316 2.561117 115 V 0.908479 2.580645 116 V 0.928733 2.523830 117 V 0.935686 2.543997 118 V 0.943869 2.677126 119 V 0.954881 2.490853 120 V 0.979819 2.488769 121 V 0.983126 2.515759 122 V 1.006026 2.625346 123 V 1.013554 2.835641 124 V 1.034195 2.527901 125 V 1.037673 3.138950 126 V 1.060019 2.625037 127 V 1.076107 2.807243 128 V 1.086551 3.114430 129 V 1.145489 2.642237 130 V 1.163984 2.432261 131 V 1.177036 2.802671 132 V 1.191814 2.660992 133 V 1.204333 2.728181 134 V 1.235968 2.509538 135 V 1.258496 2.630795 136 V 1.289555 2.518620 137 V 1.322457 2.650820 138 V 1.345108 2.668256 139 V 1.365845 2.544254 140 V 1.378477 2.592753 141 V 1.385210 2.767622 142 V 1.394967 2.567950 143 V 1.452129 2.603918 144 V 1.456345 2.622893 145 V 1.469300 2.667210 146 V 1.516450 2.697258 147 V 1.520212 2.702049 148 V 1.527060 2.686533 149 V 1.529235 2.725349 150 V 1.576587 2.900689 151 V 1.638463 2.822444 152 V 1.655762 2.914284 153 V 1.680290 2.962304 154 V 1.708675 3.005171 155 V 1.739879 2.934678 156 V 1.794296 3.090496 157 V 1.805626 3.215961 158 V 1.842988 3.354237 159 V 1.853424 3.308526 160 V 1.885807 3.105671 161 V 1.906972 3.406094 162 V 1.921794 3.222605 163 V 1.948420 3.360032 164 V 1.961028 3.207704 165 V 1.982786 3.502005 166 V 2.013172 3.585700 167 V 2.029622 3.670434 168 V 2.059184 3.795794 169 V 2.062331 3.633205 170 V 2.075383 3.704530 171 V 2.083533 3.817914 172 V 2.095639 3.789729 173 V 2.101088 3.459356 174 V 2.110665 3.495774 175 V 2.125168 3.481404 176 V 2.141408 3.543006 177 V 2.156744 3.529974 178 V 2.157437 3.460737 179 V 2.164561 3.566687 180 V 2.205452 3.508734 181 V 2.233111 3.644230 182 V 2.254032 3.630374 183 V 2.273398 3.600815 184 V 2.316982 3.603056 185 V 2.325970 3.711957 186 V 2.334702 3.708153 187 V 2.358432 3.807701 188 V 2.367311 3.669435 189 V 2.406862 3.735128 190 V 2.417935 3.800853 191 V 2.497200 3.905963 192 V 2.529272 4.144224 193 V 2.545165 3.855231 194 V 2.573908 4.017363 195 V 2.600225 4.134775 196 V 2.656667 4.438207 197 V 2.666338 4.238413 198 V 2.675526 3.994817 199 V 2.707539 4.452254 200 V 2.769866 4.562372 201 V 2.801657 4.424322 202 V 2.822239 4.544541 203 V 2.851876 4.507407 204 V 2.871581 4.653364 205 V 2.970558 4.720770 206 V 2.992713 4.788688 207 V 3.018919 4.756815 208 V 3.042947 4.754418 209 V 3.191260 5.050770 210 V 3.432832 5.293366 211 V 3.921471 10.645964 212 V 4.014755 10.730187 213 V 4.052547 10.415551 214 V 4.116490 10.225929 215 V 4.144325 10.292507 216 V 4.234250 10.241169 217 V 4.248618 10.131238 218 V 4.279139 10.282395 219 V 4.311449 10.422813 220 V 4.376587 10.650829 221 V 4.455170 10.697602 222 V 4.549747 10.540333 223 V 4.776567 10.579981 Total kinetic energy from orbitals= 6.095046396814D+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: 4-methoxybenzaldehyde dimethyl acetal C10H14O3 Storage needed: 151624 in NPA, 200329 in NBO ( 104853685 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99911 -10.16296 2 C 1 S Val( 2S) 0.90865 -0.19878 3 C 1 S Ryd( 3S) 0.00469 1.40390 4 C 1 S Ryd( 4S) 0.00013 4.32848 5 C 1 px Val( 2p) 0.94227 -0.06237 6 C 1 px Ryd( 3p) 0.00433 0.76853 7 C 1 py Val( 2p) 0.68061 -0.04385 8 C 1 py Ryd( 3p) 0.00465 0.73177 9 C 1 pz Val( 2p) 1.02795 -0.07904 10 C 1 pz Ryd( 3p) 0.00710 0.94590 11 C 1 dxy Ryd( 3d) 0.00244 2.15425 12 C 1 dxz Ryd( 3d) 0.00108 2.18570 13 C 1 dyz Ryd( 3d) 0.00258 2.15568 14 C 1 dx2y2 Ryd( 3d) 0.00241 2.35394 15 C 1 dz2 Ryd( 3d) 0.00218 2.27723 16 C 2 S Cor( 1S) 1.99896 -10.02963 17 C 2 S Val( 2S) 0.88778 -0.13195 18 C 2 S Ryd( 3S) 0.00111 1.05598 19 C 2 S Ryd( 4S) 0.00006 4.30827 20 C 2 px Val( 2p) 1.07459 -0.04568 21 C 2 px Ryd( 3p) 0.00556 1.22549 22 C 2 py Val( 2p) 1.04809 -0.08691 23 C 2 py Ryd( 3p) 0.00257 0.75183 24 C 2 pz Val( 2p) 1.09334 -0.03733 25 C 2 pz Ryd( 3p) 0.00446 1.02460 26 C 2 dxy Ryd( 3d) 0.00041 1.96485 27 C 2 dxz Ryd( 3d) 0.00069 2.51890 28 C 2 dyz Ryd( 3d) 0.00052 1.97877 29 C 2 dx2y2 Ryd( 3d) 0.00056 2.36804 30 C 2 dz2 Ryd( 3d) 0.00058 2.43790 31 C 3 S Cor( 1S) 1.99903 -10.03952 32 C 3 S Val( 2S) 0.94593 -0.15251 33 C 3 S Ryd( 3S) 0.00066 1.28828 34 C 3 S Ryd( 4S) 0.00005 3.98523 35 C 3 px Val( 2p) 1.07686 -0.03226 36 C 3 px Ryd( 3p) 0.00385 0.81301 37 C 3 py Val( 2p) 0.99091 -0.09746 38 C 3 py Ryd( 3p) 0.00061 0.63826 39 C 3 pz Val( 2p) 1.17700 -0.04794 40 C 3 pz Ryd( 3p) 0.00527 1.08473 41 C 3 dxy Ryd( 3d) 0.00063 1.94007 42 C 3 dxz Ryd( 3d) 0.00072 2.39060 43 C 3 dyz Ryd( 3d) 0.00037 1.86296 44 C 3 dx2y2 Ryd( 3d) 0.00041 2.42160 45 C 3 dz2 Ryd( 3d) 0.00076 2.32823 46 C 4 S Cor( 1S) 1.99902 -10.03841 47 C 4 S Val( 2S) 0.95558 -0.16371 48 C 4 S Ryd( 3S) 0.00065 1.20414 49 C 4 S Ryd( 4S) 0.00005 4.05019 50 C 4 px Val( 2p) 1.12234 -0.04622 51 C 4 px Ryd( 3p) 0.00375 0.94225 52 C 4 py Val( 2p) 1.08173 -0.10488 53 C 4 py Ryd( 3p) 0.00096 0.64083 54 C 4 pz Val( 2p) 1.14996 -0.05150 55 C 4 pz Ryd( 3p) 0.00410 1.02242 56 C 4 dxy Ryd( 3d) 0.00040 1.89754 57 C 4 dxz Ryd( 3d) 0.00081 2.40125 58 C 4 dyz Ryd( 3d) 0.00043 1.89339 59 C 4 dx2y2 Ryd( 3d) 0.00043 2.37151 60 C 4 dz2 Ryd( 3d) 0.00058 2.40342 61 C 5 S Cor( 1S) 1.99880 -10.10893 62 C 5 S Val( 2S) 0.83340 -0.13201 63 C 5 S Ryd( 3S) 0.00136 1.21393 64 C 5 S Ryd( 4S) 0.00012 3.87372 65 C 5 px Val( 2p) 0.77004 -0.01321 66 C 5 px Ryd( 3p) 0.00671 0.99285 67 C 5 py Val( 2p) 0.97801 -0.10514 68 C 5 py Ryd( 3p) 0.00068 0.65999 69 C 5 pz Val( 2p) 1.07560 -0.03932 70 C 5 pz Ryd( 3p) 0.00668 0.94829 71 C 5 dxy Ryd( 3d) 0.00205 1.96256 72 C 5 dxz Ryd( 3d) 0.00150 2.52180 73 C 5 dyz Ryd( 3d) 0.00071 1.94904 74 C 5 dx2y2 Ryd( 3d) 0.00113 2.35979 75 C 5 dz2 Ryd( 3d) 0.00097 2.40684 76 C 6 S Cor( 1S) 1.99903 -10.03330 77 C 6 S Val( 2S) 0.96041 -0.15927 78 C 6 S Ryd( 3S) 0.00082 1.23118 79 C 6 S Ryd( 4S) 0.00005 4.03706 80 C 6 px Val( 2p) 1.08543 -0.03088 81 C 6 px Ryd( 3p) 0.00504 0.80938 82 C 6 py Val( 2p) 1.03762 -0.09579 83 C 6 py Ryd( 3p) 0.00081 0.63941 84 C 6 pz Val( 2p) 1.17223 -0.04819 85 C 6 pz Ryd( 3p) 0.00466 1.08716 86 C 6 dxy Ryd( 3d) 0.00048 1.94409 87 C 6 dxz Ryd( 3d) 0.00084 2.40597 88 C 6 dyz Ryd( 3d) 0.00039 1.85461 89 C 6 dx2y2 Ryd( 3d) 0.00038 2.43969 90 C 6 dz2 Ryd( 3d) 0.00062 2.30433 91 C 7 S Cor( 1S) 1.99903 -10.03400 92 C 7 S Val( 2S) 0.95133 -0.14749 93 C 7 S Ryd( 3S) 0.00064 1.22837 94 C 7 S Ryd( 4S) 0.00006 4.05330 95 C 7 px Val( 2p) 1.11587 -0.03115 96 C 7 px Ryd( 3p) 0.00536 0.94880 97 C 7 py Val( 2p) 0.96479 -0.09000 98 C 7 py Ryd( 3p) 0.00060 0.64659 99 C 7 pz Val( 2p) 1.14801 -0.03549 100 C 7 pz Ryd( 3p) 0.00494 0.97401 101 C 7 dxy Ryd( 3d) 0.00056 1.91083 102 C 7 dxz Ryd( 3d) 0.00085 2.40399 103 C 7 dyz Ryd( 3d) 0.00042 1.90309 104 C 7 dx2y2 Ryd( 3d) 0.00046 2.38740 105 C 7 dz2 Ryd( 3d) 0.00060 2.38193 106 H 8 S Val( 1S) 0.74791 0.11540 107 H 8 S Ryd( 2S) 0.00172 0.58965 108 H 9 S Val( 1S) 0.75196 0.10485 109 H 9 S Ryd( 2S) 0.00123 0.58427 110 O 10 S Cor( 1S) 1.99974 -18.96775 111 O 10 S Val( 2S) 1.58908 -0.85788 112 O 10 S Ryd( 3S) 0.00079 2.07887 113 O 10 S Ryd( 4S) 0.00006 3.62397 114 O 10 px Val( 2p) 1.39566 -0.29646 115 O 10 px Ryd( 3p) 0.00108 1.33405 116 O 10 py Val( 2p) 1.83669 -0.30161 117 O 10 py Ryd( 3p) 0.00229 1.05848 118 O 10 pz Val( 2p) 1.68702 -0.31516 119 O 10 pz Ryd( 3p) 0.00208 1.28503 120 O 10 dxy Ryd( 3d) 0.00054 2.00506 121 O 10 dxz Ryd( 3d) 0.00130 2.50917 122 O 10 dyz Ryd( 3d) 0.00148 1.90443 123 O 10 dx2y2 Ryd( 3d) 0.00061 2.53092 124 O 10 dz2 Ryd( 3d) 0.00147 2.23540 125 C 11 S Cor( 1S) 1.99943 -10.13144 126 C 11 S Val( 2S) 1.09865 -0.27936 127 C 11 S Ryd( 3S) 0.00145 1.14511 128 C 11 S Ryd( 4S) 0.00003 4.18434 129 C 11 px Val( 2p) 1.01112 -0.09127 130 C 11 px Ryd( 3p) 0.00232 0.72150 131 C 11 py Val( 2p) 1.22181 -0.10039 132 C 11 py Ryd( 3p) 0.00028 0.58938 133 C 11 pz Val( 2p) 0.97165 -0.08062 134 C 11 pz Ryd( 3p) 0.00330 0.56897 135 C 11 dxy Ryd( 3d) 0.00063 1.77134 136 C 11 dxz Ryd( 3d) 0.00178 2.17735 137 C 11 dyz Ryd( 3d) 0.00181 2.15991 138 C 11 dx2y2 Ryd( 3d) 0.00148 2.17354 139 C 11 dz2 Ryd( 3d) 0.00091 1.95214 140 H 12 S Val( 1S) 0.79661 0.05277 141 H 12 S Ryd( 2S) 0.00186 0.65004 142 H 13 S Val( 1S) 0.79557 0.05373 143 H 13 S Ryd( 2S) 0.00185 0.65019 144 H 14 S Val( 1S) 0.77104 0.07684 145 H 14 S Ryd( 2S) 0.00053 0.59629 146 H 15 S Val( 1S) 0.76154 0.08936 147 H 15 S Ryd( 2S) 0.00088 0.62813 148 H 16 S Val( 1S) 0.76543 0.09096 149 H 16 S Ryd( 2S) 0.00117 0.58235 150 O 17 S Cor( 1S) 1.99978 -18.94061 151 O 17 S Val( 2S) 1.62645 -0.85292 152 O 17 S Ryd( 3S) 0.00158 1.62480 153 O 17 S Ryd( 4S) 0.00007 3.75562 154 O 17 px Val( 2p) 1.82711 -0.28409 155 O 17 px Ryd( 3p) 0.00251 1.14449 156 O 17 py Val( 2p) 1.36499 -0.26583 157 O 17 py Ryd( 3p) 0.00082 1.41448 158 O 17 pz Val( 2p) 1.76042 -0.28973 159 O 17 pz Ryd( 3p) 0.00205 1.14905 160 O 17 dxy Ryd( 3d) 0.00060 2.24435 161 O 17 dxz Ryd( 3d) 0.00146 2.09004 162 O 17 dyz Ryd( 3d) 0.00102 2.38033 163 O 17 dx2y2 Ryd( 3d) 0.00075 2.37762 164 O 17 dz2 Ryd( 3d) 0.00149 2.07586 165 C 18 S Cor( 1S) 1.99945 -10.11494 166 C 18 S Val( 2S) 1.09440 -0.26355 167 C 18 S Ryd( 3S) 0.00169 1.16284 168 C 18 S Ryd( 4S) 0.00003 4.20018 169 C 18 px Val( 2p) 1.22336 -0.08455 170 C 18 px Ryd( 3p) 0.00118 0.62596 171 C 18 py Val( 2p) 0.80669 -0.05845 172 C 18 py Ryd( 3p) 0.00245 0.60939 173 C 18 pz Val( 2p) 1.17799 -0.08251 174 C 18 pz Ryd( 3p) 0.00212 0.62202 175 C 18 dxy Ryd( 3d) 0.00169 1.99546 176 C 18 dxz Ryd( 3d) 0.00060 1.99858 177 C 18 dyz Ryd( 3d) 0.00160 2.05383 178 C 18 dx2y2 Ryd( 3d) 0.00159 2.15316 179 C 18 dz2 Ryd( 3d) 0.00130 2.11624 180 H 19 S Val( 1S) 0.81104 0.05664 181 H 19 S Ryd( 2S) 0.00206 0.65580 182 H 20 S Val( 1S) 0.79811 0.07167 183 H 20 S Ryd( 2S) 0.00199 0.67750 184 H 21 S Val( 1S) 0.77782 0.08467 185 H 21 S Ryd( 2S) 0.00074 0.61238 186 O 22 S Cor( 1S) 1.99977 -18.93964 187 O 22 S Val( 2S) 1.61772 -0.84914 188 O 22 S Ryd( 3S) 0.00170 1.66953 189 O 22 S Ryd( 4S) 0.00006 3.71920 190 O 22 px Val( 2p) 1.47181 -0.27228 191 O 22 px Ryd( 3p) 0.00123 1.35253 192 O 22 py Val( 2p) 1.60374 -0.28647 193 O 22 py Ryd( 3p) 0.00158 1.17650 194 O 22 pz Val( 2p) 1.86279 -0.28152 195 O 22 pz Ryd( 3p) 0.00254 1.15319 196 O 22 dxy Ryd( 3d) 0.00132 2.28304 197 O 22 dxz Ryd( 3d) 0.00075 2.06844 198 O 22 dyz Ryd( 3d) 0.00110 2.15192 199 O 22 dx2y2 Ryd( 3d) 0.00119 2.54979 200 O 22 dz2 Ryd( 3d) 0.00117 2.19516 201 C 23 S Cor( 1S) 1.99944 -10.11051 202 C 23 S Val( 2S) 1.09854 -0.26038 203 C 23 S Ryd( 3S) 0.00150 1.17390 204 C 23 S Ryd( 4S) 0.00003 4.19801 205 C 23 px Val( 2p) 0.77739 -0.04980 206 C 23 px Ryd( 3p) 0.00276 0.55142 207 C 23 py Val( 2p) 1.22492 -0.08305 208 C 23 py Ryd( 3p) 0.00237 0.70459 209 C 23 pz Val( 2p) 1.20124 -0.07929 210 C 23 pz Ryd( 3p) 0.00074 0.60851 211 C 23 dxy Ryd( 3d) 0.00134 2.03842 212 C 23 dxz Ryd( 3d) 0.00168 1.99226 213 C 23 dyz Ryd( 3d) 0.00048 1.95593 214 C 23 dx2y2 Ryd( 3d) 0.00182 2.18754 215 C 23 dz2 Ryd( 3d) 0.00133 2.15710 216 H 24 S Val( 1S) 0.78001 0.08739 217 H 24 S Ryd( 2S) 0.00064 0.61470 218 H 25 S Val( 1S) 0.81103 0.05942 219 H 25 S Ryd( 2S) 0.00189 0.66062 220 H 26 S Val( 1S) 0.78820 0.08569 221 H 26 S Ryd( 2S) 0.00203 0.65984 222 H 27 S Val( 1S) 0.82070 0.05225 223 H 27 S Ryd( 2S) 0.00324 0.69080 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.40984 1.99911 3.55947 0.03158 5.59016 C 2 -0.11928 1.99896 4.10380 0.01652 6.11928 C 3 -0.20305 1.99903 4.19070 0.01331 6.20305 C 4 -0.32080 1.99902 4.30962 0.01216 6.32080 C 5 0.32226 1.99880 3.65705 0.02189 5.67774 C 6 -0.26880 1.99903 4.25568 0.01409 6.26880 C 7 -0.19349 1.99903 4.18000 0.01446 6.19349 H 8 0.25037 0.00000 0.74791 0.00172 0.74963 H 9 0.24681 0.00000 0.75196 0.00123 0.75319 O 10 -0.51990 1.99974 6.50845 0.01171 8.51990 C 11 -0.31666 1.99943 4.30323 0.01399 6.31666 H 12 0.20153 0.00000 0.79661 0.00186 0.79847 H 13 0.20258 0.00000 0.79557 0.00185 0.79742 H 14 0.22842 0.00000 0.77104 0.00053 0.77158 H 15 0.23758 0.00000 0.76154 0.00088 0.76242 H 16 0.23340 0.00000 0.76543 0.00117 0.76660 O 17 -0.59111 1.99978 6.57897 0.01236 8.59111 C 18 -0.31614 1.99945 4.30244 0.01425 6.31614 H 19 0.18691 0.00000 0.81104 0.00206 0.81309 H 20 0.19990 0.00000 0.79811 0.00199 0.80010 H 21 0.22143 0.00000 0.77782 0.00074 0.77857 O 22 -0.56848 1.99977 6.55606 0.01265 8.56848 C 23 -0.31558 1.99944 4.30209 0.01405 6.31558 H 24 0.21934 0.00000 0.78001 0.00064 0.78066 H 25 0.18708 0.00000 0.81103 0.00189 0.81292 H 26 0.20977 0.00000 0.78820 0.00203 0.79023 H 27 0.17606 0.00000 0.82070 0.00324 0.82394 ======================================================================= * Total * -0.00000 25.99060 71.78451 0.22489 98.00000 Natural Population -------------------------------------------------------- Core 25.99060 ( 99.9638% of 26) Valence 71.78451 ( 99.7007% of 72) Natural Minimal Basis 97.77511 ( 99.7705% of 98) Natural Rydberg Basis 0.22489 ( 0.2295% of 98) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.91)2p( 2.65)3p( 0.02)3d( 0.01) C 2 [core]2S( 0.89)2p( 3.22)3p( 0.01) C 3 [core]2S( 0.95)2p( 3.24)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.35)3p( 0.01) C 5 [core]2S( 0.83)2p( 2.82)3p( 0.01)3d( 0.01) C 6 [core]2S( 0.96)2p( 3.30)3p( 0.01) C 7 [core]2S( 0.95)2p( 3.23)3p( 0.01) H 8 1S( 0.75) H 9 1S( 0.75) O 10 [core]2S( 1.59)2p( 4.92)3p( 0.01)3d( 0.01) C 11 [core]2S( 1.10)2p( 3.20)3p( 0.01)3d( 0.01) H 12 1S( 0.80) H 13 1S( 0.80) H 14 1S( 0.77) H 15 1S( 0.76) H 16 1S( 0.77) O 17 [core]2S( 1.63)2p( 4.95)3p( 0.01)3d( 0.01) C 18 [core]2S( 1.09)2p( 3.21)3p( 0.01)3d( 0.01) H 19 1S( 0.81) H 20 1S( 0.80) H 21 1S( 0.78) O 22 [core]2S( 1.62)2p( 4.94)3p( 0.01)3d( 0.01) C 23 [core]2S( 1.10)2p( 3.20)3p( 0.01)3d( 0.01) H 24 1S( 0.78) H 25 1S( 0.81) H 26 1S( 0.79) H 27 1S( 0.82) 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 94.10176 3.89824 13 29 0 7 5 4 0.49 2(2) 1.90 94.10176 3.89824 13 29 0 7 5 4 0.49 3(1) 1.80 94.32669 3.67331 13 27 0 9 3 3 0.49 4(2) 1.80 94.32669 3.67331 13 27 0 9 3 3 0.49 5(1) 1.70 94.99581 3.00419 13 28 0 8 2 3 0.43 6(2) 1.70 94.99581 3.00419 13 28 0 8 2 3 0.43 7(1) 1.60 96.22691 1.77309 13 30 0 6 0 3 0.41 8(2) 1.60 96.07918 1.92082 13 30 0 6 0 3 0.49 9(3) 1.60 95.60086 2.39914 13 29 0 7 1 3 0.43 10(4) 1.60 96.22691 1.77309 13 30 0 6 0 3 0.41 11(1) 1.50 96.22691 1.77309 13 30 0 6 0 3 0.41 12(2) 1.50 96.07918 1.92082 13 30 0 6 0 3 0.49 13(3) 1.50 95.60086 2.39914 13 29 0 7 1 3 0.43 14(4) 1.50 96.22691 1.77309 13 30 0 6 0 3 0.41 15(1) 1.60 96.22691 1.77309 13 30 0 6 0 3 0.41 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 25.99059 ( 99.964% of 26) Valence Lewis 70.23632 ( 97.550% of 72) ================== ============================ Total Lewis 96.22691 ( 98.191% of 98) ----------------------------------------------------- Valence non-Lewis 1.61849 ( 1.652% of 98) Rydberg non-Lewis 0.15459 ( 0.158% of 98) ================== ============================ Total non-Lewis 1.77309 ( 1.809% of 98) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97514) BD ( 1) C 1 - C 2 ( 48.76%) 0.6983* C 1 s( 30.70%)p 2.26( 69.24%)d 0.00( 0.06%) -0.0000 -0.5540 0.0061 -0.0027 0.8208 -0.0145 -0.0053 0.0159 -0.1349 0.0054 -0.0012 0.0074 0.0012 -0.0213 0.0099 ( 51.24%) 0.7158* C 2 s( 30.94%)p 2.23( 69.03%)d 0.00( 0.04%) -0.0001 -0.5562 -0.0044 0.0015 -0.8230 0.0149 -0.0104 0.0012 0.1125 0.0033 -0.0004 0.0039 0.0007 -0.0177 0.0076 2. (1.98921) BD ( 1) C 1 - O 17 ( 32.17%) 0.5672* C 1 s( 21.14%)p 3.72( 78.60%)d 0.01( 0.26%) -0.0000 -0.4593 0.0214 0.0038 -0.3967 -0.0290 -0.6098 -0.0136 -0.5049 -0.0288 -0.0287 -0.0201 -0.0353 0.0114 0.0008 ( 67.83%) 0.8236* O 17 s( 28.32%)p 2.53( 71.61%)d 0.00( 0.07%) 0.0001 -0.5321 0.0021 0.0012 0.3932 -0.0032 0.5689 0.0108 0.4875 -0.0040 -0.0104 -0.0204 -0.0131 -0.0000 -0.0073 3. (1.98766) BD ( 1) C 1 - O 22 ( 32.66%) 0.5714* C 1 s( 21.73%)p 3.59( 78.01%)d 0.01( 0.26%) -0.0001 0.4647 -0.0367 -0.0037 0.3483 -0.0028 -0.7744 -0.0343 0.2403 0.0092 -0.0311 0.0078 -0.0226 -0.0270 -0.0183 ( 67.34%) 0.8206* O 22 s( 30.30%)p 2.30( 69.62%)d 0.00( 0.08%) 0.0000 0.5505 -0.0035 -0.0019 -0.2917 -0.0087 0.7470 0.0027 -0.2302 0.0017 -0.0029 -0.0011 -0.0159 -0.0196 -0.0110 4. (1.98604) BD ( 1) C 1 - H 27 ( 60.16%) 0.7756* C 1 s( 26.55%)p 2.76( 73.36%)d 0.00( 0.09%) 0.0002 -0.5142 -0.0330 -0.0011 -0.2138 0.0030 -0.1503 0.0120 0.8153 -0.0195 -0.0012 0.0112 0.0100 -0.0017 -0.0254 ( 39.84%) 0.6312* H 27 s(100.00%) -0.9999 -0.0104 5. (1.97561) BD ( 1) C 2 - C 3 ( 50.60%) 0.7113* C 2 s( 35.09%)p 1.85( 64.88%)d 0.00( 0.03%) -0.0002 0.5923 -0.0055 0.0008 -0.4882 0.0044 0.0704 0.0000 -0.6365 -0.0178 -0.0018 0.0150 -0.0024 0.0072 0.0075 ( 49.40%) 0.7028* C 3 s( 35.80%)p 1.79( 64.16%)d 0.00( 0.04%) 0.0000 0.5983 -0.0037 0.0028 0.5175 0.0202 -0.0628 0.0006 0.6078 -0.0070 -0.0015 0.0154 -0.0024 0.0076 0.0093 6. (1.68921) BD ( 2) C 2 - C 3 ( 52.20%) 0.7225* C 2 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0001 -0.0027 0.0074 0.0001 0.0035 -0.0004 0.9943 -0.0063 0.1046 0.0018 -0.0153 -0.0016 -0.0085 -0.0020 -0.0022 ( 47.80%) 0.6913* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0001 0.0024 0.0005 0.0013 -0.0009 0.9945 -0.0076 0.1018 -0.0014 0.0059 0.0006 0.0196 0.0016 0.0034 7. (1.97364) BD ( 1) C 2 - C 7 ( 50.83%) 0.7130* C 2 s( 33.94%)p 1.95( 66.02%)d 0.00( 0.04%) -0.0002 0.5826 -0.0026 0.0008 -0.2893 0.0076 -0.0768 -0.0026 0.7552 0.0140 0.0012 -0.0111 -0.0027 0.0038 0.0145 ( 49.17%) 0.7012* C 7 s( 34.78%)p 1.87( 65.18%)d 0.00( 0.04%) 0.0000 0.5897 -0.0035 0.0026 0.3208 0.0208 0.0771 -0.0006 -0.7366 0.0019 0.0012 -0.0101 -0.0035 0.0036 0.0164 8. (1.97470) BD ( 1) C 3 - C 4 ( 49.76%) 0.7054* C 3 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0000 0.5931 -0.0118 -0.0004 -0.7983 -0.0200 -0.0087 0.0028 0.0952 -0.0303 0.0006 -0.0067 -0.0004 0.0173 -0.0074 ( 50.24%) 0.7088* C 4 s( 35.85%)p 1.79( 64.11%)d 0.00( 0.04%) -0.0002 0.5987 -0.0114 -0.0002 0.7911 0.0120 0.0131 0.0032 -0.1182 -0.0312 0.0002 -0.0008 -0.0005 0.0175 -0.0075 9. (1.98126) BD ( 1) C 3 - H 16 ( 61.80%) 0.7861* C 3 s( 28.97%)p 2.45( 70.98%)d 0.00( 0.05%) 0.0004 -0.5381 -0.0122 0.0020 -0.3055 0.0109 -0.0796 0.0017 0.7810 -0.0100 -0.0014 0.0131 0.0038 -0.0032 -0.0184 ( 38.20%) 0.6181* H 16 s(100.00%) -1.0000 -0.0021 10. (1.98061) BD ( 1) C 4 - C 5 ( 49.93%) 0.7066* C 4 s( 34.13%)p 1.93( 65.83%)d 0.00( 0.04%) -0.0001 0.5842 -0.0040 0.0029 -0.3303 -0.0255 -0.0785 -0.0002 0.7365 0.0010 0.0013 -0.0120 -0.0035 0.0045 0.0163 ( 50.07%) 0.7076* C 5 s( 38.31%)p 1.61( 61.65%)d 0.00( 0.04%) -0.0001 0.6189 0.0092 0.0013 0.2265 -0.0066 0.0790 0.0002 -0.7476 -0.0021 0.0010 -0.0092 -0.0031 -0.0000 0.0161 11. (1.67125) BD ( 2) C 4 - C 5 ( 54.07%) 0.7353* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0005 0.0005 0.0001 -0.0003 -0.0002 0.9941 -0.0103 0.1061 -0.0012 0.0028 0.0003 0.0190 0.0019 0.0035 ( 45.93%) 0.6777* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0007 0.0003 0.0000 0.0001 -0.0003 0.9942 -0.0123 0.1045 -0.0014 0.0146 0.0015 -0.0150 -0.0017 -0.0029 12. (1.97916) BD ( 1) C 4 - H 15 ( 61.92%) 0.7869* C 4 s( 29.97%)p 2.33( 69.98%)d 0.00( 0.05%) 0.0003 -0.5474 -0.0116 0.0023 0.5135 -0.0152 -0.0702 0.0003 0.6564 -0.0010 0.0020 -0.0180 0.0027 -0.0084 -0.0093 ( 38.08%) 0.6171* H 15 s(100.00%) -1.0000 -0.0012 13. (1.97487) BD ( 1) C 5 - C 6 ( 50.61%) 0.7114* C 5 s( 36.66%)p 1.73( 63.30%)d 0.00( 0.04%) -0.0003 0.6055 0.0026 0.0013 0.4705 -0.0330 -0.0666 -0.0013 0.6371 0.0105 -0.0016 0.0158 -0.0021 0.0037 0.0099 ( 49.39%) 0.7028* C 6 s( 33.82%)p 1.96( 66.13%)d 0.00( 0.05%) 0.0001 0.5815 -0.0075 0.0020 -0.5212 -0.0307 0.0643 -0.0007 -0.6201 0.0053 -0.0018 0.0168 -0.0027 0.0082 0.0099 14. (1.99169) BD ( 1) C 5 - O 10 ( 32.57%) 0.5707* C 5 s( 24.84%)p 3.02( 74.95%)d 0.01( 0.21%) -0.0002 0.4978 -0.0233 -0.0054 -0.8509 -0.0300 -0.0156 -0.0032 0.1522 0.0319 0.0016 -0.0160 -0.0002 0.0381 -0.0209 ( 67.43%) 0.8212* O 10 s( 33.21%)p 2.01( 66.72%)d 0.00( 0.07%) -0.0000 0.5763 -0.0012 -0.0003 0.7911 0.0053 0.0207 -0.0003 -0.2023 0.0038 0.0019 -0.0186 -0.0015 0.0180 -0.0015 15. (1.97682) BD ( 1) C 6 - C 7 ( 50.11%) 0.7079* C 6 s( 36.21%)p 1.76( 63.76%)d 0.00( 0.04%) -0.0002 0.6016 -0.0105 0.0003 0.7912 0.0196 0.0127 -0.0033 -0.1003 0.0302 0.0009 -0.0077 -0.0006 0.0165 -0.0065 ( 49.89%) 0.7063* C 7 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) -0.0000 0.5957 -0.0115 0.0003 -0.7912 -0.0093 -0.0128 -0.0039 0.1308 0.0354 0.0001 -0.0021 -0.0003 0.0179 -0.0087 16. (1.70582) BD ( 2) C 6 - C 7 ( 52.60%) 0.7252* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0010 0.0006 0.0000 -0.0020 -0.0003 0.9943 -0.0116 0.1039 -0.0011 0.0153 0.0017 -0.0139 -0.0017 -0.0026 ( 47.40%) 0.6885* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0011 0.0020 0.0005 0.0002 0.0002 0.9944 -0.0056 0.1032 -0.0002 -0.0213 -0.0022 -0.0062 -0.0009 -0.0013 17. (1.97960) BD ( 1) C 6 - H 9 ( 62.39%) 0.7899* C 6 s( 29.94%)p 2.34( 70.01%)d 0.00( 0.05%) -0.0003 0.5470 0.0136 -0.0020 -0.3168 0.0096 -0.0806 0.0009 0.7701 -0.0103 0.0014 -0.0138 -0.0034 0.0043 0.0161 ( 37.61%) 0.6132* H 9 s(100.00%) 1.0000 0.0020 18. (1.98058) BD ( 1) C 7 - H 8 ( 62.65%) 0.7915* C 7 s( 29.68%)p 2.37( 70.27%)d 0.00( 0.05%) -0.0003 0.5447 0.0118 -0.0021 0.5190 -0.0119 -0.0675 0.0003 0.6546 -0.0086 -0.0017 0.0185 -0.0024 0.0084 0.0095 ( 37.35%) 0.6112* H 8 s(100.00%) 1.0000 0.0028 19. (1.99321) BD ( 1) O 10 - C 11 ( 67.99%) 0.8246* O 10 s( 28.33%)p 2.53( 71.61%)d 0.00( 0.07%) -0.0001 0.5322 -0.0064 0.0002 -0.5521 -0.0188 0.0620 -0.0011 -0.6379 0.0103 -0.0013 0.0133 -0.0041 0.0055 0.0206 ( 32.01%) 0.5657* C 11 s( 21.02%)p 3.74( 78.71%)d 0.01( 0.27%) 0.0002 0.4573 -0.0333 -0.0019 0.6156 0.0078 -0.0613 -0.0052 0.6337 0.0526 -0.0042 0.0438 -0.0047 0.0215 0.0153 20. (1.99583) BD ( 1) C 11 - H 12 ( 60.70%) 0.7791* C 11 s( 26.46%)p 2.78( 73.47%)d 0.00( 0.07%) 0.0001 0.5142 0.0110 0.0005 0.1048 -0.0191 0.7513 -0.0002 -0.3986 0.0007 0.0042 -0.0048 -0.0191 -0.0176 -0.0046 ( 39.30%) 0.6269* H 12 s(100.00%) 1.0000 0.0047 21. (1.99584) BD ( 1) C 11 - H 13 ( 60.75%) 0.7794* C 11 s( 26.48%)p 2.77( 73.45%)d 0.00( 0.07%) -0.0001 -0.5145 -0.0111 -0.0006 -0.1112 0.0192 0.6550 0.0001 0.5410 -0.0008 0.0034 0.0057 -0.0225 0.0133 -0.0028 ( 39.25%) 0.6265* H 13 s(100.00%) -1.0000 -0.0047 22. (1.99099) BD ( 1) C 11 - H 14 ( 61.51%) 0.7843* C 11 s( 26.11%)p 2.83( 73.82%)d 0.00( 0.07%) -0.0001 0.5110 -0.0058 -0.0003 -0.7708 0.0149 -0.0416 0.0004 0.3769 -0.0036 0.0021 -0.0199 -0.0007 0.0168 -0.0062 ( 38.49%) 0.6204* H 14 s(100.00%) 1.0000 0.0009 23. (1.98923) BD ( 1) O 17 - C 18 ( 67.26%) 0.8201* O 17 s( 27.51%)p 2.63( 72.42%)d 0.00( 0.07%) -0.0001 0.5243 -0.0131 0.0010 -0.1114 0.0087 0.7989 0.0148 -0.2704 0.0107 -0.0098 0.0104 -0.0192 -0.0127 -0.0007 ( 32.74%) 0.5722* C 18 s( 21.63%)p 3.61( 78.12%)d 0.01( 0.25%) 0.0002 0.4637 -0.0354 -0.0018 0.0905 0.0236 -0.8388 -0.0325 0.2577 0.0379 -0.0089 0.0038 -0.0242 -0.0387 -0.0181 24. (1.99666) BD ( 1) C 18 - H 19 ( 60.08%) 0.7751* C 18 s( 25.96%)p 2.85( 73.96%)d 0.00( 0.08%) 0.0001 0.5094 0.0119 0.0005 0.2917 0.0034 0.0639 0.0159 -0.8063 0.0061 0.0028 -0.0141 -0.0035 0.0040 0.0228 ( 39.92%) 0.6318* H 19 s(100.00%) 1.0000 0.0054 25. (1.99730) BD ( 1) C 18 - H 20 ( 60.74%) 0.7794* C 18 s( 26.57%)p 2.76( 73.36%)d 0.00( 0.07%) -0.0001 -0.5153 -0.0113 -0.0006 0.8299 -0.0078 -0.2071 -0.0129 -0.0420 -0.0038 0.0120 0.0008 -0.0021 -0.0208 0.0121 ( 39.26%) 0.6266* H 20 s(100.00%) -1.0000 -0.0054 26. (1.99147) BD ( 1) C 18 - H 21 ( 61.21%) 0.7824* C 18 s( 25.92%)p 2.85( 74.01%)d 0.00( 0.07%) -0.0001 0.5091 -0.0045 -0.0002 0.4655 -0.0066 0.4936 -0.0127 0.5286 -0.0062 0.0147 0.0146 0.0171 0.0012 0.0025 ( 38.79%) 0.6228* H 21 s(100.00%) 1.0000 0.0012 27. (1.99041) BD ( 1) O 22 - C 23 ( 67.47%) 0.8214* O 22 s( 26.88%)p 2.72( 73.05%)d 0.00( 0.07%) -0.0001 0.5184 -0.0101 -0.0000 0.8348 0.0061 -0.1021 -0.0190 -0.1506 0.0057 0.0085 -0.0137 -0.0045 0.0176 -0.0118 ( 32.53%) 0.5703* C 23 s( 21.27%)p 3.69( 78.48%)d 0.01( 0.25%) 0.0002 0.4600 -0.0332 -0.0019 -0.8594 -0.0427 0.1402 -0.0238 0.1543 0.0189 -0.0122 -0.0145 0.0013 0.0398 -0.0233 28. (1.99155) BD ( 1) C 23 - H 24 ( 61.08%) 0.7816* C 23 s( 25.91%)p 2.86( 74.01%)d 0.00( 0.07%) -0.0001 0.5090 -0.0053 -0.0003 0.1751 -0.0077 -0.8174 0.0123 0.2028 -0.0018 -0.0082 0.0027 -0.0098 -0.0218 -0.0096 ( 38.92%) 0.6238* H 24 s(100.00%) 1.0000 0.0010 29. (1.99651) BD ( 1) C 23 - H 25 ( 60.02%) 0.7747* C 23 s( 25.92%)p 2.86( 74.01%)d 0.00( 0.08%) -0.0001 -0.5089 -0.0117 -0.0004 -0.1437 -0.0136 -0.1396 0.0122 0.8364 -0.0034 -0.0017 0.0084 0.0071 0.0020 -0.0251 ( 39.98%) 0.6323* H 25 s(100.00%) -1.0000 -0.0049 30. (1.99744) BD ( 1) C 23 - H 26 ( 61.14%) 0.7819* C 23 s( 26.98%)p 2.70( 72.95%)d 0.00( 0.07%) 0.0001 0.5193 0.0104 0.0007 0.4517 0.0069 0.5397 -0.0113 0.4838 -0.0002 0.0164 0.0150 0.0143 -0.0034 -0.0005 ( 38.86%) 0.6234* H 26 s(100.00%) 1.0000 0.0050 31. (1.99911) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 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. (1.99896) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -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 33. (1.99904) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0003 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 34. (1.99902) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 35. (1.99880) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 36. (1.99903) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 37. (1.99904) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0003 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 38. (1.99974) CR ( 1) O 10 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 39. (1.99943) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 40. (1.99978) CR ( 1) O 17 s(100.00%) 1.0000 0.0001 -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 41. (1.99945) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 -0.0000 0.0002 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.99977) CR ( 1) O 22 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -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 43. (1.99944) CR ( 1) C 23 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 44. (1.96363) LP ( 1) O 10 s( 38.44%)p 1.60( 61.50%)d 0.00( 0.06%) -0.0002 0.6200 0.0037 -0.0002 -0.2613 0.0032 -0.0745 0.0003 0.7356 -0.0037 -0.0014 0.0145 0.0032 0.0021 -0.0191 45. (1.83978) LP ( 2) O 10 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0013 0.0000 -0.0000 -0.0016 0.0000 0.9946 -0.0021 0.0991 -0.0002 0.0127 0.0013 -0.0271 -0.0027 -0.0047 46. (1.95479) LP ( 1) O 17 s( 43.56%)p 1.29( 56.38%)d 0.00( 0.06%) -0.0001 0.6600 0.0058 -0.0000 0.3053 -0.0008 -0.1648 0.0009 0.6659 -0.0011 0.0054 -0.0140 0.0086 -0.0077 -0.0153 47. (1.91746) LP ( 2) O 17 s( 0.59%)p99.99( 99.33%)d 0.13( 0.07%) -0.0000 0.0770 -0.0014 -0.0006 0.8596 -0.0058 -0.0981 -0.0007 -0.4948 0.0031 0.0071 -0.0122 -0.0011 -0.0121 0.0200 48. (1.96406) LP ( 1) O 22 s( 42.72%)p 1.34( 57.21%)d 0.00( 0.06%) -0.0001 0.6536 0.0056 0.0008 -0.4070 0.0034 -0.5318 0.0019 0.3516 -0.0017 -0.0197 0.0095 0.0114 0.0055 0.0017 49. (1.89728) LP ( 2) O 22 s( 0.08%)p99.99( 99.84%)d 1.02( 0.08%) -0.0001 0.0280 -0.0025 0.0004 -0.2257 -0.0010 -0.3843 0.0025 -0.8943 0.0043 -0.0105 -0.0101 -0.0139 0.0052 0.0192 50. (0.00722) RY*( 1) C 1 s( 5.25%)p16.88( 88.67%)d 1.16( 6.08%) 0.0000 0.0321 0.2204 -0.0541 0.0211 -0.4580 0.0159 0.0224 0.0206 -0.8217 0.0487 0.1559 -0.1557 0.0910 0.0397 51. (0.00522) RY*( 2) C 1 s( 2.44%)p29.47( 71.86%)d10.54( 25.70%) 0.0000 0.0187 0.1388 -0.0690 -0.0076 0.2740 -0.0414 0.7794 -0.0157 -0.1846 0.2100 -0.0785 0.2377 -0.3633 -0.1351 52. (0.00381) RY*( 3) C 1 s( 42.44%)p 0.80( 33.95%)d 0.56( 23.60%) 0.0000 0.0076 0.6514 0.0002 -0.0080 -0.3643 -0.0304 0.1080 0.0459 0.4382 0.3288 0.0094 -0.1195 -0.0297 0.3357 53. (0.00253) RY*( 4) C 1 s( 17.40%)p 1.71( 29.68%)d 3.04( 52.92%) 0.0000 -0.0010 0.4167 -0.0205 0.0048 0.5048 0.0036 -0.0870 0.0290 -0.1830 -0.5254 -0.0484 -0.0548 -0.0643 0.4936 54. (0.00165) RY*( 5) C 1 s( 0.13%)p99.99( 23.38%)d99.99( 76.49%) -0.0000 0.0007 0.0167 0.0313 -0.0182 -0.4411 0.0206 -0.1950 0.0003 0.0217 -0.3501 -0.2207 0.4851 -0.5985 -0.0065 55. (0.00143) RY*( 6) C 1 s( 2.11%)p 1.76( 3.73%)d44.59( 94.16%) 0.0000 0.0001 0.1409 -0.0355 0.0096 0.1000 -0.0470 -0.1407 -0.0087 -0.0713 0.1954 0.1991 0.8126 0.4396 0.1018 56. (0.00078) RY*( 7) C 1 s( 7.79%)p 5.81( 45.23%)d 6.03( 46.98%) -0.0000 -0.0143 0.2720 0.0607 0.0013 0.3473 0.0005 -0.5505 -0.0019 -0.1692 0.4894 -0.0728 -0.0585 -0.3757 -0.2836 57. (0.00042) RY*( 8) C 1 s( 23.30%)p 0.05( 1.12%)d 3.24( 75.59%) -0.0000 0.0067 0.4726 -0.0979 0.0191 -0.0272 0.0125 0.0387 0.0137 0.0906 -0.3570 -0.2158 -0.0081 0.3080 -0.6978 58. (0.00017) RY*( 9) C 1 s( 11.21%)p 0.14( 1.62%)d 7.78( 87.17%) -0.0000 -0.0045 0.1135 0.3150 -0.0179 0.0228 0.0060 0.0353 -0.0181 0.1173 -0.1982 0.8614 -0.0133 -0.2138 -0.2110 59. (0.00004) RY*(10) C 1 s( 87.81%)p 0.02( 1.55%)d 0.12( 10.64%) 60. (0.00581) RY*( 1) C 2 s( 0.93%)p99.99( 93.97%)d 5.47( 5.10%) -0.0000 0.0028 0.0962 0.0078 0.0188 0.9427 -0.0009 -0.1016 -0.0085 0.2007 -0.0362 0.1237 -0.0155 -0.1233 0.1376 61. (0.00425) RY*( 2) C 2 s( 0.89%)p99.99( 95.05%)d 4.59( 4.07%) -0.0000 -0.0025 0.0929 -0.0149 0.0064 0.2010 0.0017 0.2837 0.0168 -0.9106 0.0545 -0.1114 -0.0074 -0.0861 0.1335 62. (0.00238) RY*( 3) C 2 s( 3.29%)p29.27( 96.16%)d 0.17( 0.56%) 0.0000 0.0038 0.1809 0.0107 -0.0012 0.0149 0.0050 0.9311 -0.0042 0.3071 0.0501 0.0418 -0.0308 -0.0019 -0.0195 63. (0.00087) RY*( 4) C 2 s( 94.00%)p 0.05( 4.73%)d 0.01( 1.27%) 0.0000 0.0005 0.9695 0.0119 -0.0093 -0.1146 -0.0090 -0.1838 -0.0024 0.0129 -0.0756 -0.0332 0.0229 0.0681 0.0271 64. (0.00063) RY*( 5) C 2 s( 0.02%)p 3.33( 0.05%)d99.99( 99.93%) -0.0000 0.0000 -0.0065 0.0110 0.0003 0.0059 0.0130 0.0113 0.0017 0.0146 0.2851 0.0878 0.9346 0.1142 0.1545 65. (0.00022) RY*( 6) C 2 s( 0.46%)p 2.36( 1.08%)d99.99( 98.46%) -0.0000 -0.0012 0.0671 0.0088 0.0020 -0.0434 0.0078 -0.0684 0.0119 -0.0634 0.7355 0.6042 -0.2719 0.0279 -0.0624 66. (0.00015) RY*( 7) C 2 s( 3.24%)p 0.94( 3.05%)d28.89( 93.71%) 0.0000 0.0017 -0.0094 0.1799 0.0006 -0.0141 -0.0081 0.0514 0.0191 -0.1649 -0.5577 0.6968 0.1542 0.0506 -0.3380 67. (0.00011) RY*( 8) C 2 s( 14.48%)p 0.33( 4.77%)d 5.57( 80.74%) 0.0000 -0.0003 0.0153 0.3803 -0.0123 0.2123 0.0021 -0.0037 0.0006 -0.0497 0.2019 -0.3214 0.0303 0.4080 -0.7043 68. (0.00007) RY*( 9) C 2 s( 31.33%)p 0.03( 1.06%)d 2.16( 67.62%) 69. (0.00003) RY*(10) C 2 s( 51.39%)p 0.00( 0.21%)d 0.94( 48.40%) 70. (0.00510) RY*( 1) C 3 s( 0.27%)p99.99( 93.34%)d24.08( 6.39%) -0.0000 -0.0117 0.0473 0.0168 0.0137 0.3766 0.0021 0.0716 -0.0253 -0.8864 -0.0154 0.1749 0.0228 0.0731 -0.1650 71. (0.00275) RY*( 2) C 3 s( 0.06%)p99.99( 97.99%)d30.19( 1.94%) 0.0000 0.0116 0.0167 -0.0151 -0.0276 0.9085 0.0020 -0.0680 -0.0104 0.3861 0.0045 -0.0852 0.0065 0.0631 -0.0901 72. (0.00085) RY*( 3) C 3 s( 0.05%)p99.99( 8.64%)d99.99( 91.31%) 0.0000 0.0000 0.0224 0.0010 -0.0003 -0.0076 -0.0139 -0.2926 -0.0007 -0.0236 0.9008 0.0866 0.3017 0.0262 0.0501 73. (0.00049) RY*( 4) C 3 s( 3.48%)p23.57( 82.06%)d 4.15( 14.46%) 0.0000 0.0011 0.1820 0.0413 -0.0039 0.0327 -0.0012 0.9001 0.0009 0.0964 0.1725 0.0491 0.3211 0.0234 0.0936 74. (0.00033) RY*( 5) C 3 s( 92.34%)p 0.03( 2.71%)d 0.05( 4.95%) 0.0000 0.0022 0.9575 0.0809 -0.0151 -0.0040 -0.0029 -0.1632 0.0140 0.0004 -0.0471 0.0148 -0.1107 -0.1015 0.1565 75. (0.00008) RY*( 6) C 3 s( 2.82%)p 0.63( 1.79%)d33.80( 95.39%) 76. (0.00005) RY*( 7) C 3 s( 60.22%)p 0.02( 1.31%)d 0.64( 38.47%) 77. (0.00003) RY*( 8) C 3 s( 12.95%)p 0.43( 5.53%)d 6.30( 81.53%) 78. (0.00001) RY*( 9) C 3 s( 27.59%)p 0.01( 0.23%)d 2.62( 72.19%) 79. (0.00002) RY*(10) C 3 s( 0.26%)p24.84( 6.53%)d99.99( 93.20%) 80. (0.00371) RY*( 1) C 4 s( 0.07%)p99.99( 92.77%)d98.54( 7.16%) 0.0000 -0.0134 0.0088 0.0216 -0.0192 -0.4373 0.0015 0.0923 -0.0154 -0.8528 0.0287 -0.2634 0.0062 -0.0317 -0.0183 81. (0.00274) RY*( 2) C 4 s( 0.07%)p99.99( 98.51%)d21.03( 1.42%) 0.0000 0.0088 0.0238 0.0057 0.0187 -0.8818 0.0028 -0.0483 -0.0275 0.4517 0.0034 -0.0131 0.0119 0.0556 -0.1038 82. (0.00082) RY*( 3) C 4 s( 0.04%)p99.99( 80.00%)d99.99( 19.96%) -0.0000 0.0002 0.0194 0.0018 0.0003 0.0022 0.0107 0.8892 0.0013 0.0964 0.4216 0.0431 -0.1386 -0.0160 -0.0238 83. (0.00048) RY*( 4) C 4 s( 0.05%)p99.99( 16.57%)d99.99( 83.38%) -0.0000 -0.0001 0.0223 0.0023 0.0003 0.0021 0.0066 -0.4046 0.0010 -0.0437 0.6367 0.0676 -0.6372 -0.0713 -0.1132 84. (0.00038) RY*( 5) C 4 s( 95.07%)p 0.00( 0.07%)d 0.05( 4.86%) -0.0000 0.0011 0.9686 0.1117 0.0170 -0.0083 -0.0017 -0.0054 0.0087 -0.0165 -0.0354 0.0932 -0.0150 -0.0478 0.1901 85. (0.00008) RY*( 6) C 4 s( 4.49%)p 0.32( 1.42%)d20.97( 94.09%) 86. (0.00004) RY*( 7) C 4 s( 1.72%)p 4.15( 7.13%)d53.01( 91.15%) 87. (0.00004) RY*( 8) C 4 s( 74.34%)p 0.00( 0.12%)d 0.34( 25.53%) 88. (0.00003) RY*( 9) C 4 s( 0.02%)p99.99( 3.47%)d99.99( 96.51%) 89. (0.00001) RY*(10) C 4 s( 24.18%)p 0.00( 0.05%)d 3.13( 75.77%) 90. (0.00720) RY*( 1) C 5 s( 1.10%)p88.51( 97.05%)d 1.69( 1.86%) 0.0000 0.0394 0.0745 -0.0621 -0.0190 0.6143 -0.0024 0.0798 0.0242 -0.7654 0.0110 -0.1088 0.0062 0.0516 -0.0624 91. (0.00447) RY*( 2) C 5 s( 0.03%)p99.99( 85.72%)d99.99( 14.25%) -0.0000 -0.0111 0.0145 0.0033 -0.0203 -0.6917 0.0006 0.0627 -0.0098 -0.6118 -0.0320 0.3551 -0.0070 -0.0917 0.0831 92. (0.00225) RY*( 3) C 5 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 0.0000 0.0000 0.0028 0.0007 -0.0002 -0.0023 0.0193 0.0556 0.0019 0.0036 -0.9445 -0.0926 0.3028 0.0305 0.0573 93. (0.00163) RY*( 4) C 5 s( 55.05%)p 0.02( 0.89%)d 0.80( 44.06%) -0.0000 0.0027 0.7397 -0.0574 -0.0303 -0.0879 -0.0020 0.0019 0.0167 0.0044 0.0407 -0.3780 -0.0436 -0.3344 0.4270 94. (0.00076) RY*( 5) C 5 s( 0.00%)p 1.00( 1.40%)d70.65( 98.60%) -0.0000 0.0001 0.0021 -0.0018 -0.0001 0.0013 -0.0087 0.1171 -0.0008 0.0130 -0.3008 -0.0268 -0.9251 -0.0988 -0.1712 95. (0.00043) RY*( 6) C 5 s( 0.00%)p 1.00( 98.30%)d 0.02( 1.70%) 0.0000 0.0000 0.0004 0.0012 0.0003 -0.0005 0.0123 0.9861 0.0013 0.1025 0.0887 0.0111 0.0929 0.0126 0.0147 96. (0.00027) RY*( 7) C 5 s( 21.18%)p 0.53( 11.25%)d 3.19( 67.57%) -0.0000 0.0178 0.4369 0.1436 -0.0278 0.2974 0.0002 -0.0180 -0.0031 0.1516 -0.0768 0.7965 0.0368 -0.1612 -0.0898 97. (0.00016) RY*( 8) C 5 s( 26.20%)p 0.17( 4.46%)d 2.65( 69.33%) 0.0000 -0.0135 0.4922 0.1400 0.0249 -0.2087 0.0004 -0.0008 -0.0069 -0.0204 0.0176 -0.1800 0.0606 0.5142 -0.6265 98. (0.00008) RY*( 9) C 5 s( 76.23%)p 0.01( 0.46%)d 0.31( 23.31%) 99. (0.00001) RY*(10) C 5 s( 20.39%)p 0.01( 0.27%)d 3.89( 79.34%) 100. (0.00473) RY*( 1) C 6 s( 0.27%)p99.99( 94.72%)d18.56( 5.01%) 0.0000 -0.0106 0.0436 0.0262 0.0007 -0.6620 -0.0034 -0.0733 0.0302 0.7089 -0.0157 0.1556 0.0218 0.0567 -0.1483 101. (0.00324) RY*( 2) C 6 s( 0.02%)p99.99( 97.56%)d99.99( 2.42%) 0.0000 0.0091 0.0119 -0.0036 0.0354 -0.7385 -0.0006 0.0659 0.0054 -0.6516 0.0162 -0.1531 -0.0019 0.0218 -0.0016 102. (0.00064) RY*( 3) C 6 s( 0.00%)p 1.00( 71.76%)d 0.39( 28.24%) 0.0000 0.0002 -0.0003 0.0005 0.0001 -0.0014 0.0121 0.8425 0.0013 0.0874 -0.4303 -0.0482 -0.3020 -0.0293 -0.0530 103. (0.00048) RY*( 4) C 6 s( 0.03%)p99.99( 25.19%)d99.99( 74.79%) 0.0000 0.0003 0.0160 -0.0032 0.0002 0.0001 -0.0043 0.4993 -0.0007 0.0499 0.8374 0.0920 0.1913 0.0156 0.0375 104. (0.00045) RY*( 5) C 6 s( 98.18%)p 0.00( 0.13%)d 0.02( 1.69%) 0.0000 0.0019 0.9853 0.1048 0.0102 0.0262 0.0014 -0.0062 -0.0174 -0.0127 -0.0141 -0.0016 -0.0239 0.0014 0.1269 105. (0.00010) RY*( 6) C 6 s( 0.66%)p 3.97( 2.61%)d99.99( 96.74%) -0.0000 0.0000 0.0481 0.0653 -0.0208 0.0526 0.0015 -0.0149 -0.0150 0.1498 0.0976 -0.8850 0.0745 0.0151 -0.4109 106. (0.00004) RY*( 7) C 6 s( 76.34%)p 0.00( 0.07%)d 0.31( 23.59%) 107. (0.00003) RY*( 8) C 6 s( 0.31%)p10.05( 3.16%)d99.99( 96.53%) 108. (0.00002) RY*( 9) C 6 s( 22.77%)p 0.02( 0.39%)d 3.38( 76.84%) 109. (0.00002) RY*(10) C 6 s( 1.45%)p 3.15( 4.57%)d64.80( 93.98%) 110. (0.00550) RY*( 1) C 7 s( 0.15%)p99.99( 94.79%)d33.17( 5.06%) 0.0000 0.0081 0.0380 0.0037 -0.0129 -0.8411 0.0031 0.0606 -0.0253 -0.4857 -0.0182 0.2084 -0.0109 -0.0268 0.0772 111. (0.00356) RY*( 2) C 7 s( 0.76%)p99.99( 96.80%)d 3.23( 2.45%) -0.0000 -0.0139 0.0788 0.0342 0.0293 -0.5100 0.0004 -0.0918 -0.0077 0.8358 0.0172 -0.1283 -0.0096 -0.0577 0.0655 112. (0.00079) RY*( 3) C 7 s( 0.32%)p68.06( 21.62%)d99.99( 78.06%) 0.0000 0.0006 0.0561 0.0056 -0.0010 0.0123 0.0124 0.4622 0.0012 0.0474 0.6436 0.0719 -0.5862 -0.0746 -0.1095 113. (0.00047) RY*( 4) C 7 s( 0.00%)p 1.00( 71.02%)d 0.41( 28.98%) 0.0000 -0.0009 -0.0007 0.0017 -0.0006 -0.0022 0.0061 -0.8374 0.0003 -0.0942 0.5287 0.0625 -0.0787 0.0073 -0.0110 114. (0.00030) RY*( 5) C 7 s( 98.11%)p 0.01( 1.11%)d 0.01( 0.78%) -0.0000 0.0034 0.9855 0.0988 -0.0176 0.0823 -0.0025 -0.0283 -0.0062 -0.0566 -0.0497 -0.0064 0.0082 -0.0390 0.0609 115. (0.00010) RY*( 6) C 7 s( 5.88%)p 0.17( 1.02%)d15.84( 93.10%) 116. (0.00005) RY*( 7) C 7 s( 0.06%)p99.99( 6.21%)d99.99( 93.73%) 117. (0.00004) RY*( 8) C 7 s( 61.53%)p 0.00( 0.29%)d 0.62( 38.18%) 118. (0.00002) RY*( 9) C 7 s( 33.08%)p 0.01( 0.25%)d 2.01( 66.66%) 119. (0.00002) RY*(10) C 7 s( 0.16%)p43.90( 7.02%)d99.99( 92.82%) 120. (0.00173) RY*( 1) H 8 s(100.00%) -0.0028 1.0000 121. (0.00123) RY*( 1) H 9 s(100.00%) -0.0020 1.0000 122. (0.00279) RY*( 1) O 10 s( 20.05%)p 3.53( 70.77%)d 0.46( 9.18%) 0.0000 0.0102 0.4473 -0.0165 -0.0071 0.2586 0.0009 0.0911 -0.0098 -0.7952 0.0173 -0.1766 -0.0150 -0.1707 0.1759 123. (0.00235) RY*( 2) O 10 s( 0.00%)p 1.00( 97.29%)d 0.03( 2.70%) 0.0000 0.0001 0.0064 0.0006 -0.0001 0.0066 0.0028 -0.9807 0.0001 -0.1054 -0.0375 -0.0059 0.1566 0.0134 0.0297 124. (0.00059) RY*( 3) O 10 s( 10.12%)p 7.37( 74.59%)d 1.51( 15.28%) -0.0000 0.0036 0.3170 0.0275 0.0009 0.7435 0.0005 -0.0397 -0.0052 0.4377 -0.0291 0.2767 -0.0142 -0.1972 0.1907 125. (0.00025) RY*( 4) O 10 s( 0.01%)p 1.98( 0.02%)d99.99( 99.96%) 0.0000 -0.0000 0.0098 0.0049 -0.0001 -0.0062 0.0036 -0.0135 0.0004 0.0024 -0.9465 -0.0978 -0.3008 -0.0269 -0.0543 126. (0.00016) RY*( 5) O 10 s( 65.94%)p 0.29( 18.93%)d 0.23( 15.13%) -0.0000 -0.0030 0.7634 0.2767 -0.0072 -0.3114 -0.0000 -0.0297 -0.0009 0.3023 0.0420 -0.2842 0.0202 0.1717 -0.1971 127. (0.00008) RY*( 6) O 10 s( 37.91%)p 0.55( 20.85%)d 1.09( 41.24%) 128. (0.00004) RY*( 7) O 10 s( 56.48%)p 0.12( 6.95%)d 0.65( 36.57%) 129. (0.00001) RY*( 8) O 10 s( 0.38%)p 7.00( 2.68%)d99.99( 96.93%) 130. (0.00001) RY*( 9) O 10 s( 0.64%)p 7.54( 4.79%)d99.99( 94.57%) 131. (0.00001) RY*(10) O 10 s( 8.48%)p 0.40( 3.37%)d10.39( 88.15%) 132. (0.00233) RY*( 1) C 11 s( 20.29%)p 2.48( 50.24%)d 1.45( 29.47%) -0.0000 0.0055 0.4467 -0.0578 0.0055 -0.6155 -0.0051 0.0332 0.0517 -0.3460 0.0017 -0.0185 -0.0400 -0.3258 0.4320 133. (0.00161) RY*( 2) C 11 s( 0.76%)p99.99( 95.33%)d 5.11( 3.91%) 0.0000 -0.0249 -0.0311 0.0778 -0.0429 -0.3886 0.0017 -0.0893 -0.0186 0.8900 -0.0113 0.0964 -0.0170 -0.0946 0.1428 134. (0.00150) RY*( 3) C 11 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) -0.0000 -0.0001 0.0003 0.0006 -0.0001 -0.0003 0.0205 0.0305 0.0019 0.0062 0.6028 0.0575 0.7798 0.0780 0.1331 135. (0.00039) RY*( 4) C 11 s( 9.22%)p 2.55( 23.48%)d 7.30( 67.30%) -0.0000 0.0003 0.2949 0.0721 0.0140 -0.4818 -0.0018 -0.0169 0.0188 -0.0430 0.0040 -0.0549 0.0816 0.4061 -0.7060 136. (0.00026) RY*( 5) C 11 s( 0.00%)p 1.00( 95.56%)d 0.05( 4.44%) 0.0000 0.0000 0.0044 0.0022 0.0003 -0.0124 -0.0052 0.9728 -0.0001 0.0954 0.1465 0.0129 -0.1450 -0.0088 -0.0405 137. (0.00003) RY*( 6) C 11 s( 14.57%)p 0.27( 3.94%)d 5.60( 81.50%) 138. (0.00000) RY*( 7) C 11 s( 96.84%)p 0.01( 1.06%)d 0.02( 2.10%) 139. (0.00000) RY*( 8) C 11 s( 57.26%)p 0.46( 26.25%)d 0.29( 16.50%) 140. (0.00000) RY*( 9) C 11 s( 0.85%)p 0.24( 0.21%)d99.99( 98.95%) 141. (0.00000) RY*(10) C 11 s( 0.15%)p29.29( 4.35%)d99.99( 95.51%) 142. (0.00188) RY*( 1) H 12 s(100.00%) -0.0047 1.0000 143. (0.00187) RY*( 1) H 13 s(100.00%) -0.0047 1.0000 144. (0.00053) RY*( 1) H 14 s(100.00%) -0.0009 1.0000 145. (0.00089) RY*( 1) H 15 s(100.00%) -0.0012 1.0000 146. (0.00118) RY*( 1) H 16 s(100.00%) -0.0021 1.0000 147. (0.00295) RY*( 1) O 17 s( 0.08%)p99.99( 96.75%)d39.69( 3.17%) 0.0000 -0.0002 0.0246 0.0139 -0.0022 -0.7904 0.0005 0.0450 -0.0007 0.5837 -0.0282 0.0512 0.0298 0.0655 -0.1519 148. (0.00176) RY*( 2) O 17 s( 33.74%)p 1.63( 55.04%)d 0.33( 11.21%) 0.0000 0.0127 0.5691 -0.1157 -0.0037 -0.4371 0.0074 0.1003 -0.0050 -0.5910 -0.1391 0.0491 -0.1253 0.1763 0.2088 149. (0.00123) RY*( 3) O 17 s( 63.86%)p 0.51( 32.80%)d 0.05( 3.34%) -0.0000 -0.0016 0.7868 0.1401 0.0042 0.3484 0.0101 -0.1656 -0.0030 0.4231 0.0889 0.1035 0.0949 0.0706 -0.0286 150. (0.00038) RY*( 4) O 17 s( 0.65%)p99.99( 78.66%)d31.78( 20.69%) -0.0000 -0.0048 0.0390 0.0705 -0.0023 0.0777 -0.0056 0.8796 0.0043 0.0827 0.1289 0.0987 0.3472 -0.0674 0.2354 151. (0.00016) RY*( 5) O 17 s( 0.71%)p 1.52( 1.08%)d99.99( 98.20%) 0.0000 -0.0020 0.0709 -0.0459 -0.0048 0.0386 -0.0113 -0.0154 0.0002 0.0946 -0.8365 -0.1106 0.1813 -0.4733 0.1148 152. (0.00009) RY*( 6) O 17 s( 2.88%)p 4.32( 12.43%)d29.45( 84.69%) 153. (0.00004) RY*( 7) O 17 s( 7.75%)p 1.63( 12.62%)d10.28( 79.63%) 154. (0.00001) RY*( 8) O 17 s( 87.84%)p 0.01( 0.98%)d 0.13( 11.18%) 155. (0.00001) RY*( 9) O 17 s( 0.92%)p 0.28( 0.26%)d99.99( 98.83%) 156. (0.00001) RY*(10) O 17 s( 1.58%)p 6.10( 9.64%)d56.18( 88.78%) 157. (0.00236) RY*( 1) C 18 s( 19.80%)p 2.74( 54.23%)d 1.31( 25.98%) -0.0000 0.0132 0.4371 -0.0819 0.0185 -0.0808 -0.0374 0.6859 0.0367 -0.2493 -0.2030 0.0569 -0.3711 0.1733 0.2180 158. (0.00172) RY*( 2) C 18 s( 0.07%)p99.99( 12.85%)d99.99( 87.08%) 0.0000 -0.0085 0.0026 0.0244 -0.0148 0.2504 0.0176 -0.0264 0.0108 0.2539 0.6785 -0.1823 -0.4930 -0.0602 0.3614 159. (0.00152) RY*( 3) C 18 s( 0.68%)p99.99( 70.06%)d43.08( 29.26%) 0.0000 -0.0201 0.0619 0.0506 0.0153 0.4608 0.0371 0.0152 0.0017 0.6975 -0.4966 0.1031 -0.1475 0.1163 -0.0113 160. (0.00045) RY*( 4) C 18 s( 11.93%)p 3.77( 44.99%)d 3.61( 43.09%) -0.0000 -0.0012 0.3410 0.0549 0.0059 0.5889 -0.0107 0.3053 0.0059 -0.0985 0.2408 -0.1263 0.4651 -0.2793 -0.2501 161. (0.00019) RY*( 5) C 18 s( 5.97%)p12.55( 74.91%)d 3.20( 19.12%) -0.0000 -0.0001 0.2391 0.0499 0.0026 -0.5833 -0.0059 0.2695 0.0033 0.5798 0.2498 -0.0630 0.1378 -0.0823 -0.3148 162. (0.00009) RY*( 6) C 18 s( 39.30%)p 0.70( 27.57%)d 0.84( 33.13%) 163. (0.00000) RY*( 7) C 18 s( 1.22%)p 0.44( 0.54%)d80.36( 98.24%) 164. (0.00000) RY*( 8) C 18 s( 98.09%)p 0.01( 1.13%)d 0.01( 0.78%) 165. (0.00001) RY*( 9) C 18 s( 13.94%)p 0.59( 8.23%)d 5.58( 77.83%) 166. (0.00000) RY*(10) C 18 s( 8.92%)p 0.68( 6.06%)d 9.53( 85.02%) 167. (0.00208) RY*( 1) H 19 s(100.00%) -0.0054 1.0000 168. (0.00201) RY*( 1) H 20 s(100.00%) -0.0054 1.0000 169. (0.00074) RY*( 1) H 21 s(100.00%) -0.0012 1.0000 170. (0.00295) RY*( 1) O 22 s( 27.07%)p 2.56( 69.27%)d 0.14( 3.66%) 0.0000 0.0055 0.5203 -0.0058 0.0064 0.4626 0.0014 0.4807 -0.0030 0.4976 0.1798 0.0194 0.0011 -0.0622 -0.0044 171. (0.00254) RY*( 2) O 22 s( 18.59%)p 3.90( 72.50%)d 0.48( 8.90%) 0.0000 0.0079 0.4242 -0.0772 0.0074 0.1884 0.0005 0.1389 -0.0027 -0.8186 0.1664 -0.1205 -0.0884 -0.0881 0.1768 172. (0.00067) RY*( 3) O 22 s( 26.75%)p 2.03( 54.19%)d 0.71( 19.06%) 0.0000 -0.0074 0.4729 0.2092 -0.0010 0.1565 -0.0008 -0.7099 -0.0001 0.1157 -0.2860 -0.0284 -0.1260 -0.2939 -0.0759 173. (0.00046) RY*( 4) O 22 s( 28.30%)p 2.36( 66.75%)d 0.17( 4.95%) 0.0000 0.0026 0.5265 0.0763 0.0061 -0.8029 -0.0017 0.1170 0.0006 0.0958 0.0442 -0.0828 -0.0022 0.2005 -0.0220 174. (0.00012) RY*( 5) O 22 s( 0.09%)p 6.42( 0.59%)d99.99( 99.32%) 0.0000 -0.0016 -0.0053 0.0298 -0.0093 0.0757 0.0072 0.0022 -0.0033 0.0040 -0.1178 -0.7609 0.6185 0.0066 -0.1331 175. (0.00007) RY*( 6) O 22 s( 2.28%)p 4.57( 10.41%)d38.35( 87.32%) 176. (0.00004) RY*( 7) O 22 s( 11.98%)p 1.40( 16.72%)d 5.95( 71.30%) 177. (0.00002) RY*( 8) O 22 s( 2.41%)p 1.09( 2.63%)d39.35( 94.96%) 178. (0.00001) RY*( 9) O 22 s( 4.08%)p 1.46( 5.95%)d22.03( 89.96%) 179. (0.00001) RY*(10) O 22 s( 78.46%)p 0.02( 1.27%)d 0.26( 20.27%) 180. (0.00268) RY*( 1) C 23 s( 18.23%)p 2.89( 52.67%)d 1.60( 29.09%) -0.0000 0.0034 0.4242 -0.0485 -0.0327 0.5938 -0.0241 -0.4142 0.0208 -0.0227 0.4375 -0.2653 0.0017 0.1194 0.1219 181. (0.00161) RY*( 2) C 23 s( 1.61%)p47.41( 76.49%)d13.58( 21.90%) -0.0000 0.0209 0.0909 -0.0863 -0.0416 0.4563 0.0097 0.6379 -0.0025 -0.3847 0.1329 0.4128 -0.0796 0.0753 -0.1378 182. (0.00158) RY*( 3) C 23 s( 0.22%)p97.10( 21.07%)d99.99( 78.71%) 0.0000 -0.0113 -0.0019 0.0452 0.0151 -0.2163 -0.0173 -0.3676 -0.0189 0.1671 0.3840 0.6970 -0.0768 0.2767 -0.2670 183. (0.00040) RY*( 4) C 23 s( 0.86%)p48.44( 41.67%)d66.80( 57.47%) -0.0000 0.0011 0.0713 0.0593 -0.0211 0.2668 0.0039 -0.4754 0.0028 -0.3451 -0.5730 0.3483 0.0312 -0.3480 -0.0544 184. (0.00023) RY*( 5) C 23 s( 8.28%)p 9.10( 75.32%)d 1.98( 16.40%) -0.0000 0.0019 0.2868 0.0225 -0.0138 0.2826 0.0023 0.1941 0.0004 0.7972 -0.2508 0.1602 0.1576 -0.1639 -0.1543 185. (0.00007) RY*( 6) C 23 s( 49.79%)p 0.25( 12.33%)d 0.76( 37.89%) 186. (0.00000) RY*( 7) C 23 s( 96.93%)p 0.02( 1.51%)d 0.02( 1.56%) 187. (0.00000) RY*( 8) C 23 s( 0.22%)p 8.54( 1.92%)d99.99( 97.86%) 188. (0.00000) RY*( 9) C 23 s( 23.68%)p 0.68( 16.13%)d 2.54( 60.19%) 189. (0.00001) RY*(10) C 23 s( 0.10%)p13.91( 1.45%)d99.99( 98.45%) 190. (0.00064) RY*( 1) H 24 s(100.00%) -0.0010 1.0000 191. (0.00191) RY*( 1) H 25 s(100.00%) -0.0049 1.0000 192. (0.00205) RY*( 1) H 26 s(100.00%) -0.0050 1.0000 193. (0.00333) RY*( 1) H 27 s(100.00%) -0.0104 0.9999 194. (0.04276) BD*( 1) C 1 - C 2 ( 51.24%) 0.7158* C 1 s( 30.70%)p 2.26( 69.24%)d 0.00( 0.06%) -0.0000 -0.5540 0.0061 -0.0027 0.8208 -0.0145 -0.0053 0.0159 -0.1349 0.0054 -0.0012 0.0074 0.0012 -0.0213 0.0099 ( 48.76%) -0.6983* C 2 s( 30.94%)p 2.23( 69.03%)d 0.00( 0.04%) -0.0001 -0.5562 -0.0044 0.0015 -0.8230 0.0149 -0.0104 0.0012 0.1125 0.0033 -0.0004 0.0039 0.0007 -0.0177 0.0076 195. (0.07002) BD*( 1) C 1 - O 17 ( 67.83%) 0.8236* C 1 s( 21.14%)p 3.72( 78.60%)d 0.01( 0.26%) -0.0000 -0.4593 0.0214 0.0038 -0.3967 -0.0290 -0.6098 -0.0136 -0.5049 -0.0288 -0.0287 -0.0201 -0.0353 0.0114 0.0008 ( 32.17%) -0.5672* O 17 s( 28.32%)p 2.53( 71.61%)d 0.00( 0.07%) 0.0001 -0.5321 0.0021 0.0012 0.3932 -0.0032 0.5689 0.0108 0.4875 -0.0040 -0.0104 -0.0204 -0.0131 -0.0000 -0.0073 196. (0.04763) BD*( 1) C 1 - O 22 ( 67.34%) 0.8206* C 1 s( 21.73%)p 3.59( 78.01%)d 0.01( 0.26%) -0.0001 0.4647 -0.0367 -0.0037 0.3483 -0.0028 -0.7744 -0.0343 0.2403 0.0092 -0.0311 0.0078 -0.0226 -0.0270 -0.0183 ( 32.66%) -0.5714* O 22 s( 30.30%)p 2.30( 69.62%)d 0.00( 0.08%) 0.0000 0.5505 -0.0035 -0.0019 -0.2917 -0.0087 0.7470 0.0027 -0.2302 0.0017 -0.0029 -0.0011 -0.0159 -0.0196 -0.0110 197. (0.04877) BD*( 1) C 1 - H 27 ( 39.84%) 0.6312* C 1 s( 26.55%)p 2.76( 73.36%)d 0.00( 0.09%) -0.0002 0.5142 0.0330 0.0011 0.2138 -0.0030 0.1503 -0.0120 -0.8153 0.0195 0.0012 -0.0112 -0.0100 0.0017 0.0254 ( 60.16%) -0.7756* H 27 s(100.00%) 0.9999 0.0104 198. (0.02121) BD*( 1) C 2 - C 3 ( 49.40%) 0.7028* C 2 s( 35.09%)p 1.85( 64.88%)d 0.00( 0.03%) 0.0002 -0.5923 0.0055 -0.0008 0.4882 -0.0044 -0.0704 -0.0000 0.6365 0.0178 0.0018 -0.0150 0.0024 -0.0072 -0.0075 ( 50.60%) -0.7113* C 3 s( 35.80%)p 1.79( 64.16%)d 0.00( 0.04%) -0.0000 -0.5983 0.0037 -0.0028 -0.5175 -0.0202 0.0628 -0.0006 -0.6078 0.0070 0.0015 -0.0154 0.0024 -0.0076 -0.0093 199. (0.34720) BD*( 2) C 2 - C 3 ( 47.80%) 0.6913* C 2 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0001 0.0027 -0.0074 -0.0001 -0.0035 0.0004 -0.9943 0.0063 -0.1046 -0.0018 0.0153 0.0016 0.0085 0.0020 0.0022 ( 52.20%) -0.7225* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0001 -0.0024 -0.0005 -0.0013 0.0009 -0.9945 0.0076 -0.1018 0.0014 -0.0059 -0.0006 -0.0196 -0.0016 -0.0034 200. (0.02365) BD*( 1) C 2 - C 7 ( 49.17%) 0.7012* C 2 s( 33.94%)p 1.95( 66.02%)d 0.00( 0.04%) 0.0002 -0.5826 0.0026 -0.0008 0.2893 -0.0076 0.0768 0.0026 -0.7552 -0.0140 -0.0012 0.0111 0.0027 -0.0038 -0.0145 ( 50.83%) -0.7130* C 7 s( 34.78%)p 1.87( 65.18%)d 0.00( 0.04%) -0.0000 -0.5897 0.0035 -0.0026 -0.3208 -0.0208 -0.0771 0.0006 0.7366 -0.0019 -0.0012 0.0101 0.0035 -0.0036 -0.0164 201. (0.01355) BD*( 1) C 3 - C 4 ( 50.24%) 0.7088* C 3 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0000 0.5931 -0.0118 -0.0004 -0.7983 -0.0200 -0.0087 0.0028 0.0952 -0.0303 0.0006 -0.0067 -0.0004 0.0173 -0.0074 ( 49.76%) -0.7054* C 4 s( 35.85%)p 1.79( 64.11%)d 0.00( 0.04%) -0.0002 0.5987 -0.0114 -0.0002 0.7911 0.0120 0.0131 0.0032 -0.1182 -0.0312 0.0002 -0.0008 -0.0005 0.0175 -0.0075 202. (0.01379) BD*( 1) C 3 - H 16 ( 38.20%) 0.6181* C 3 s( 28.97%)p 2.45( 70.98%)d 0.00( 0.05%) -0.0004 0.5381 0.0122 -0.0020 0.3055 -0.0109 0.0796 -0.0017 -0.7810 0.0100 0.0014 -0.0131 -0.0038 0.0032 0.0184 ( 61.80%) -0.7861* H 16 s(100.00%) 1.0000 0.0021 203. (0.02818) BD*( 1) C 4 - C 5 ( 50.07%) 0.7076* C 4 s( 34.13%)p 1.93( 65.83%)d 0.00( 0.04%) -0.0001 0.5842 -0.0040 0.0029 -0.3303 -0.0255 -0.0785 -0.0002 0.7365 0.0010 0.0013 -0.0120 -0.0035 0.0045 0.0163 ( 49.93%) -0.7066* C 5 s( 38.31%)p 1.61( 61.65%)d 0.00( 0.04%) -0.0001 0.6189 0.0092 0.0013 0.2265 -0.0066 0.0790 0.0002 -0.7476 -0.0021 0.0010 -0.0092 -0.0031 -0.0000 0.0161 204. (0.38703) BD*( 2) C 4 - C 5 ( 45.93%) 0.6777* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0005 -0.0005 -0.0001 0.0003 0.0002 -0.9941 0.0103 -0.1061 0.0012 -0.0028 -0.0003 -0.0190 -0.0019 -0.0035 ( 54.07%) -0.7353* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0007 -0.0003 -0.0000 -0.0001 0.0003 -0.9942 0.0123 -0.1045 0.0014 -0.0146 -0.0015 0.0150 0.0017 0.0029 205. (0.01256) BD*( 1) C 4 - H 15 ( 38.08%) 0.6171* C 4 s( 29.97%)p 2.33( 69.98%)d 0.00( 0.05%) -0.0003 0.5474 0.0116 -0.0023 -0.5135 0.0152 0.0702 -0.0003 -0.6564 0.0010 -0.0020 0.0180 -0.0027 0.0084 0.0093 ( 61.92%) -0.7869* H 15 s(100.00%) 1.0000 0.0012 206. (0.02271) BD*( 1) C 5 - C 6 ( 49.39%) 0.7028* C 5 s( 36.66%)p 1.73( 63.30%)d 0.00( 0.04%) 0.0003 -0.6055 -0.0026 -0.0013 -0.4705 0.0330 0.0666 0.0013 -0.6371 -0.0105 0.0016 -0.0158 0.0021 -0.0037 -0.0099 ( 50.61%) -0.7114* C 6 s( 33.82%)p 1.96( 66.13%)d 0.00( 0.05%) -0.0001 -0.5815 0.0075 -0.0020 0.5212 0.0307 -0.0643 0.0007 0.6201 -0.0053 0.0018 -0.0168 0.0027 -0.0082 -0.0099 207. (0.02933) BD*( 1) C 5 - O 10 ( 67.43%) 0.8212* C 5 s( 24.84%)p 3.02( 74.95%)d 0.01( 0.21%) -0.0002 0.4978 -0.0233 -0.0054 -0.8509 -0.0300 -0.0156 -0.0032 0.1522 0.0319 0.0016 -0.0160 -0.0002 0.0381 -0.0209 ( 32.57%) -0.5707* O 10 s( 33.21%)p 2.01( 66.72%)d 0.00( 0.07%) -0.0000 0.5763 -0.0012 -0.0003 0.7911 0.0053 0.0207 -0.0003 -0.2023 0.0038 0.0019 -0.0186 -0.0015 0.0180 -0.0015 208. (0.01225) BD*( 1) C 6 - C 7 ( 49.89%) 0.7063* C 6 s( 36.21%)p 1.76( 63.76%)d 0.00( 0.04%) 0.0002 -0.6016 0.0105 -0.0003 -0.7912 -0.0196 -0.0127 0.0033 0.1003 -0.0302 -0.0009 0.0077 0.0006 -0.0165 0.0065 ( 50.11%) -0.7079* C 7 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) 0.0000 -0.5957 0.0115 -0.0003 0.7912 0.0093 0.0128 0.0039 -0.1308 -0.0354 -0.0001 0.0021 0.0003 -0.0179 0.0087 209. (0.29414) BD*( 2) C 6 - C 7 ( 47.40%) 0.6885* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0010 -0.0006 -0.0000 0.0020 0.0003 -0.9943 0.0116 -0.1039 0.0011 -0.0153 -0.0017 0.0139 0.0017 0.0026 ( 52.60%) -0.7252* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0011 -0.0020 -0.0005 -0.0002 -0.0002 -0.9944 0.0056 -0.1032 0.0002 0.0213 0.0022 0.0062 0.0009 0.0013 210. (0.01203) BD*( 1) C 6 - H 9 ( 37.61%) 0.6132* C 6 s( 29.94%)p 2.34( 70.01%)d 0.00( 0.05%) 0.0003 -0.5470 -0.0136 0.0020 0.3168 -0.0096 0.0806 -0.0009 -0.7701 0.0103 -0.0014 0.0138 0.0034 -0.0043 -0.0161 ( 62.39%) -0.7899* H 9 s(100.00%) -1.0000 -0.0020 211. (0.01292) BD*( 1) C 7 - H 8 ( 37.35%) 0.6112* C 7 s( 29.68%)p 2.37( 70.27%)d 0.00( 0.05%) 0.0003 -0.5447 -0.0118 0.0021 -0.5190 0.0119 0.0675 -0.0003 -0.6546 0.0086 0.0017 -0.0185 0.0024 -0.0084 -0.0095 ( 62.65%) -0.7915* H 8 s(100.00%) -1.0000 -0.0028 212. (0.00816) BD*( 1) O 10 - C 11 ( 32.01%) 0.5657* O 10 s( 28.33%)p 2.53( 71.61%)d 0.00( 0.07%) 0.0001 -0.5322 0.0064 -0.0002 0.5521 0.0188 -0.0620 0.0011 0.6379 -0.0103 0.0013 -0.0133 0.0041 -0.0055 -0.0206 ( 67.99%) -0.8246* C 11 s( 21.02%)p 3.74( 78.71%)d 0.01( 0.27%) -0.0002 -0.4573 0.0333 0.0019 -0.6156 -0.0078 0.0613 0.0052 -0.6337 -0.0526 0.0042 -0.0438 0.0047 -0.0215 -0.0153 213. (0.02023) BD*( 1) C 11 - H 12 ( 39.30%) 0.6269* C 11 s( 26.46%)p 2.78( 73.47%)d 0.00( 0.07%) -0.0001 -0.5142 -0.0110 -0.0005 -0.1048 0.0191 -0.7513 0.0002 0.3986 -0.0007 -0.0042 0.0048 0.0191 0.0176 0.0046 ( 60.70%) -0.7791* H 12 s(100.00%) -1.0000 -0.0047 214. (0.02011) BD*( 1) C 11 - H 13 ( 39.25%) 0.6265* C 11 s( 26.48%)p 2.77( 73.45%)d 0.00( 0.07%) 0.0001 0.5145 0.0111 0.0006 0.1112 -0.0192 -0.6550 -0.0001 -0.5410 0.0008 -0.0034 -0.0057 0.0225 -0.0133 0.0028 ( 60.75%) -0.7794* H 13 s(100.00%) 1.0000 0.0047 215. (0.00778) BD*( 1) C 11 - H 14 ( 38.49%) 0.6204* C 11 s( 26.11%)p 2.83( 73.82%)d 0.00( 0.07%) 0.0001 -0.5110 0.0058 0.0003 0.7708 -0.0149 0.0416 -0.0004 -0.3769 0.0036 -0.0021 0.0199 0.0007 -0.0168 0.0062 ( 61.51%) -0.7843* H 14 s(100.00%) -1.0000 -0.0009 216. (0.00849) BD*( 1) O 17 - C 18 ( 32.74%) 0.5722* O 17 s( 27.51%)p 2.63( 72.42%)d 0.00( 0.07%) 0.0001 -0.5243 0.0131 -0.0010 0.1114 -0.0087 -0.7989 -0.0148 0.2704 -0.0107 0.0098 -0.0104 0.0192 0.0127 0.0007 ( 67.26%) -0.8201* C 18 s( 21.63%)p 3.61( 78.12%)d 0.01( 0.25%) -0.0002 -0.4637 0.0354 0.0018 -0.0905 -0.0236 0.8388 0.0325 -0.2577 -0.0379 0.0089 -0.0038 0.0242 0.0387 0.0181 217. (0.02320) BD*( 1) C 18 - H 19 ( 39.92%) 0.6318* C 18 s( 25.96%)p 2.85( 73.96%)d 0.00( 0.08%) -0.0001 -0.5094 -0.0119 -0.0005 -0.2917 -0.0034 -0.0639 -0.0159 0.8063 -0.0061 -0.0028 0.0141 0.0035 -0.0040 -0.0228 ( 60.08%) -0.7751* H 19 s(100.00%) -1.0000 -0.0054 218. (0.02297) BD*( 1) C 18 - H 20 ( 39.26%) 0.6266* C 18 s( 26.57%)p 2.76( 73.36%)d 0.00( 0.07%) 0.0001 0.5153 0.0113 0.0006 -0.8299 0.0078 0.2071 0.0129 0.0420 0.0038 -0.0120 -0.0008 0.0021 0.0208 -0.0121 ( 60.74%) -0.7794* H 20 s(100.00%) 1.0000 0.0054 219. (0.00866) BD*( 1) C 18 - H 21 ( 38.79%) 0.6228* C 18 s( 25.92%)p 2.85( 74.01%)d 0.00( 0.07%) 0.0001 -0.5091 0.0045 0.0002 -0.4655 0.0066 -0.4936 0.0127 -0.5286 0.0062 -0.0147 -0.0146 -0.0171 -0.0012 -0.0025 ( 61.21%) -0.7824* H 21 s(100.00%) -1.0000 -0.0012 220. (0.01035) BD*( 1) O 22 - C 23 ( 32.53%) 0.5703* O 22 s( 26.88%)p 2.72( 73.05%)d 0.00( 0.07%) 0.0001 -0.5184 0.0101 0.0000 -0.8348 -0.0061 0.1021 0.0190 0.1506 -0.0057 -0.0085 0.0137 0.0045 -0.0176 0.0118 ( 67.47%) -0.8214* C 23 s( 21.27%)p 3.69( 78.48%)d 0.01( 0.25%) -0.0002 -0.4600 0.0332 0.0019 0.8594 0.0427 -0.1402 0.0238 -0.1543 -0.0189 0.0122 0.0145 -0.0013 -0.0398 0.0233 221. (0.00810) BD*( 1) C 23 - H 24 ( 38.92%) 0.6238* C 23 s( 25.91%)p 2.86( 74.01%)d 0.00( 0.07%) 0.0001 -0.5090 0.0053 0.0003 -0.1751 0.0077 0.8174 -0.0123 -0.2028 0.0018 0.0082 -0.0027 0.0098 0.0218 0.0096 ( 61.08%) -0.7816* H 24 s(100.00%) -1.0000 -0.0010 222. (0.02120) BD*( 1) C 23 - H 25 ( 39.98%) 0.6323* C 23 s( 25.92%)p 2.86( 74.01%)d 0.00( 0.08%) 0.0001 0.5089 0.0117 0.0004 0.1437 0.0136 0.1396 -0.0122 -0.8364 0.0034 0.0017 -0.0084 -0.0071 -0.0020 0.0251 ( 60.02%) -0.7747* H 25 s(100.00%) 1.0000 0.0049 223. (0.01953) BD*( 1) C 23 - H 26 ( 38.86%) 0.6234* C 23 s( 26.98%)p 2.70( 72.95%)d 0.00( 0.07%) -0.0001 -0.5193 -0.0104 -0.0007 -0.4517 -0.0069 -0.5397 0.0113 -0.4838 0.0002 -0.0164 -0.0150 -0.0143 0.0034 0.0005 ( 61.14%) -0.7819* H 26 s(100.00%) -1.0000 -0.0050 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 82.3 180.4 80.9 180.7 1.5 -- -- -- 2. BD ( 1) C 1 - O 17 55.6 56.5 54.7 55.7 1.1 -- -- -- 3. BD ( 1) C 1 - O 22 74.5 291.9 74.2 293.1 1.3 -- -- -- 4. BD ( 1) C 1 - H 27 163.4 41.2 162.4 33.3 2.5 -- -- -- 5. BD ( 1) C 2 - C 3 140.5 172.5 143.2 171.7 2.7 42.0 353.4 2.6 6. BD ( 2) C 2 - C 3 140.5 172.5 83.9 89.8 90.1 84.2 90.0 90.2 7. BD ( 1) C 2 - C 7 23.0 194.0 20.8 195.7 2.2 154.5 12.6 2.6 8. BD ( 1) C 3 - C 4 82.4 180.8 85.5 180.4 3.1 100.5 1.2 2.9 10. BD ( 1) C 4 - C 5 22.4 194.9 26.3 192.5 4.0 162.7 19.8 5.4 11. BD ( 2) C 4 - C 5 22.4 194.9 83.9 90.0 90.0 96.0 270.0 90.1 13. BD ( 1) C 5 - C 6 39.0 352.6 34.4 351.2 4.7 137.9 173.4 3.1 14. BD ( 1) C 5 - O 10 77.0 181.3 78.2 181.2 1.2 -- -- -- 15. BD ( 1) C 6 - C 7 98.4 0.9 94.9 0.7 3.5 78.3 181.2 3.3 16. BD ( 2) C 6 - C 7 98.4 0.9 96.0 270.1 89.9 84.0 90.0 90.1 17. BD ( 1) C 6 - H 9 23.7 193.8 22.7 194.5 1.1 -- -- -- 20. BD ( 1) C 11 - H 12 119.2 84.1 117.8 83.5 1.5 -- -- -- 21. BD ( 1) C 11 - H 13 130.7 277.4 129.2 278.0 1.5 -- -- -- 22. BD ( 1) C 11 - H 14 64.8 183.0 63.8 183.1 1.1 -- -- -- 23. BD ( 1) O 17 - C 18 108.7 97.7 107.6 97.2 1.2 -- -- -- 24. BD ( 1) C 18 - H 19 159.6 19.5 159.1 15.1 1.6 -- -- -- 25. BD ( 1) C 18 - H 20 87.9 163.6 86.9 165.0 1.7 -- -- -- 26. BD ( 1) C 18 - H 21 52.7 47.6 51.8 46.3 1.3 -- -- -- 27. BD ( 1) O 22 - C 23 100.6 353.0 99.7 351.8 1.5 -- -- -- 28. BD ( 1) C 23 - H 24 76.6 282.9 76.3 281.7 1.1 -- -- -- 29. BD ( 1) C 23 - H 25 165.2 37.0 166.3 39.0 1.3 -- -- -- 30. BD ( 1) C 23 - H 26 56.5 47.9 55.3 49.0 1.5 -- -- -- 44. LP ( 1) O 10 -- -- 20.1 196.0 -- -- -- -- 45. LP ( 2) O 10 -- -- 84.3 90.1 -- -- -- -- 46. LP ( 1) O 17 -- -- 27.5 331.7 -- -- -- -- 47. LP ( 2) O 17 -- -- 119.8 353.4 -- -- -- -- 48. LP ( 1) O 22 -- -- 62.3 232.7 -- -- -- -- 49. LP ( 2) O 22 -- -- 153.5 239.3 -- -- -- -- 199. BD*( 2) C 2 - C 3 140.5 172.5 83.9 89.8 90.1 84.2 90.0 90.2 204. BD*( 2) C 4 - C 5 22.4 194.9 83.9 90.0 90.0 96.0 270.0 90.1 209. BD*( 2) C 6 - C 7 98.4 0.9 96.0 270.1 89.9 84.0 90.0 90.1 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 / 70. RY*( 1) C 3 1.51 1.92 0.048 1. BD ( 1) C 1 - C 2 /110. RY*( 1) C 7 1.69 1.86 0.050 1. BD ( 1) C 1 - C 2 /147. RY*( 1) O 17 0.73 1.76 0.032 1. BD ( 1) C 1 - C 2 /170. RY*( 1) O 22 0.55 1.81 0.028 1. BD ( 1) C 1 - C 2 /198. BD*( 1) C 2 - C 3 2.20 1.23 0.046 1. BD ( 1) C 1 - C 2 /200. BD*( 1) C 2 - C 7 2.18 1.21 0.046 1. BD ( 1) C 1 - C 2 /201. BD*( 1) C 3 - C 4 2.25 1.21 0.047 1. BD ( 1) C 1 - C 2 /208. BD*( 1) C 6 - C 7 2.09 1.23 0.045 1. BD ( 1) C 1 - C 2 /220. BD*( 1) O 22 - C 23 2.97 0.93 0.047 2. BD ( 1) C 1 - O 17 /159. RY*( 3) C 18 1.24 1.90 0.043 2. BD ( 1) C 1 - O 17 /198. BD*( 1) C 2 - C 3 0.99 1.40 0.033 2. BD ( 1) C 1 - O 17 /199. BD*( 2) C 2 - C 3 0.74 0.85 0.025 2. BD ( 1) C 1 - O 17 /219. BD*( 1) C 18 - H 21 1.12 1.26 0.034 3. BD ( 1) C 1 - O 22 /181. RY*( 2) C 23 0.90 1.77 0.036 3. BD ( 1) C 1 - O 22 /198. BD*( 1) C 2 - C 3 0.82 1.43 0.031 3. BD ( 1) C 1 - O 22 /199. BD*( 2) C 2 - C 3 1.14 0.88 0.031 3. BD ( 1) C 1 - O 22 /216. BD*( 1) O 17 - C 18 1.47 1.15 0.037 3. BD ( 1) C 1 - O 22 /221. BD*( 1) C 23 - H 24 0.90 1.30 0.030 4. BD ( 1) C 1 - H 27 / 61. RY*( 2) C 2 0.67 1.63 0.030 4. BD ( 1) C 1 - H 27 /171. RY*( 2) O 22 0.60 1.70 0.029 4. BD ( 1) C 1 - H 27 /200. BD*( 1) C 2 - C 7 3.96 1.10 0.059 5. BD ( 1) C 2 - C 3 / 50. RY*( 1) C 1 0.65 1.66 0.030 5. BD ( 1) C 2 - C 3 / 80. RY*( 1) C 4 1.16 1.96 0.043 5. BD ( 1) C 2 - C 3 / 81. RY*( 2) C 4 0.97 1.53 0.035 5. BD ( 1) C 2 - C 3 /110. RY*( 1) C 7 0.71 1.92 0.033 5. BD ( 1) C 2 - C 3 /194. BD*( 1) C 1 - C 2 1.85 1.12 0.041 5. BD ( 1) C 2 - C 3 /195. BD*( 1) C 1 - O 17 0.62 0.99 0.022 5. BD ( 1) C 2 - C 3 /200. BD*( 1) C 2 - C 7 3.63 1.27 0.061 5. BD ( 1) C 2 - C 3 /201. BD*( 1) C 3 - C 4 2.79 1.27 0.053 5. BD ( 1) C 2 - C 3 /202. BD*( 1) C 3 - H 16 1.26 1.16 0.034 5. BD ( 1) C 2 - C 3 /205. BD*( 1) C 4 - H 15 2.11 1.16 0.044 5. BD ( 1) C 2 - C 3 /211. BD*( 1) C 7 - H 8 2.06 1.18 0.044 6. BD ( 2) C 2 - C 3 / 82. RY*( 3) C 4 1.61 1.12 0.041 6. BD ( 2) C 2 - C 3 /112. RY*( 3) C 7 0.97 1.91 0.042 6. BD ( 2) C 2 - C 3 /195. BD*( 1) C 1 - O 17 4.36 0.54 0.046 6. BD ( 2) C 2 - C 3 /196. BD*( 1) C 1 - O 22 4.85 0.58 0.051 6. BD ( 2) C 2 - C 3 /199. BD*( 2) C 2 - C 3 0.57 0.29 0.012 6. BD ( 2) C 2 - C 3 /204. BD*( 2) C 4 - C 5 17.03 0.27 0.062 6. BD ( 2) C 2 - C 3 /209. BD*( 2) C 6 - C 7 20.69 0.29 0.069 7. BD ( 1) C 2 - C 7 / 50. RY*( 1) C 1 1.21 1.65 0.040 7. BD ( 1) C 2 - C 7 / 71. RY*( 2) C 3 0.64 1.44 0.027 7. BD ( 1) C 2 - C 7 /101. RY*( 2) C 6 2.19 1.48 0.051 7. BD ( 1) C 2 - C 7 /194. BD*( 1) C 1 - C 2 1.74 1.10 0.039 7. BD ( 1) C 2 - C 7 /197. BD*( 1) C 1 - H 27 0.71 1.09 0.025 7. BD ( 1) C 2 - C 7 /198. BD*( 1) C 2 - C 3 3.60 1.27 0.061 7. BD ( 1) C 2 - C 7 /202. BD*( 1) C 3 - H 16 2.41 1.14 0.047 7. BD ( 1) C 2 - C 7 /208. BD*( 1) C 6 - C 7 2.61 1.28 0.052 7. BD ( 1) C 2 - C 7 /210. BD*( 1) C 6 - H 9 2.39 1.16 0.047 7. BD ( 1) C 2 - C 7 /211. BD*( 1) C 7 - H 8 1.12 1.16 0.032 8. BD ( 1) C 3 - C 4 / 61. RY*( 2) C 2 2.29 1.80 0.058 8. BD ( 1) C 3 - C 4 / 91. RY*( 2) C 5 1.86 1.91 0.053 8. BD ( 1) C 3 - C 4 /194. BD*( 1) C 1 - C 2 3.53 1.11 0.056 8. BD ( 1) C 3 - C 4 /198. BD*( 1) C 2 - C 3 3.24 1.28 0.058 8. BD ( 1) C 3 - C 4 /202. BD*( 1) C 3 - H 16 1.09 1.15 0.032 8. BD ( 1) C 3 - C 4 /203. BD*( 1) C 4 - C 5 2.95 1.25 0.054 8. BD ( 1) C 3 - C 4 /205. BD*( 1) C 4 - H 15 1.39 1.16 0.036 8. BD ( 1) C 3 - C 4 /207. BD*( 1) C 5 - O 10 4.80 1.06 0.064 9. BD ( 1) C 3 - H 16 / 60. RY*( 1) C 2 1.52 1.81 0.047 9. BD ( 1) C 3 - H 16 / 80. RY*( 1) C 4 1.06 1.79 0.039 9. BD ( 1) C 3 - H 16 /198. BD*( 1) C 2 - C 3 1.08 1.12 0.031 9. BD ( 1) C 3 - H 16 /200. BD*( 1) C 2 - C 7 4.18 1.10 0.061 9. BD ( 1) C 3 - H 16 /201. BD*( 1) C 3 - C 4 0.78 1.10 0.026 9. BD ( 1) C 3 - H 16 /203. BD*( 1) C 4 - C 5 3.69 1.08 0.057 10. BD ( 1) C 4 - C 5 / 70. RY*( 1) C 3 0.78 1.99 0.035 10. BD ( 1) C 4 - C 5 / 71. RY*( 2) C 3 1.57 1.47 0.043 10. BD ( 1) C 4 - C 5 /100. RY*( 1) C 6 1.00 1.93 0.039 10. BD ( 1) C 4 - C 5 /101. RY*( 2) C 6 0.51 1.51 0.025 10. BD ( 1) C 4 - C 5 /201. BD*( 1) C 3 - C 4 2.71 1.29 0.053 10. BD ( 1) C 4 - C 5 /202. BD*( 1) C 3 - H 16 2.10 1.17 0.044 10. BD ( 1) C 4 - C 5 /205. BD*( 1) C 4 - H 15 1.29 1.17 0.035 10. BD ( 1) C 4 - C 5 /206. BD*( 1) C 5 - C 6 3.64 1.27 0.061 10. BD ( 1) C 4 - C 5 /210. BD*( 1) C 6 - H 9 1.84 1.18 0.042 11. BD ( 2) C 4 - C 5 / 72. RY*( 3) C 3 0.77 2.09 0.039 11. BD ( 2) C 4 - C 5 / 73. RY*( 4) C 3 0.60 1.06 0.025 11. BD ( 2) C 4 - C 5 /102. RY*( 3) C 6 1.47 1.24 0.042 11. BD ( 2) C 4 - C 5 /123. RY*( 2) O 10 0.70 1.31 0.030 11. BD ( 2) C 4 - C 5 /199. BD*( 2) C 2 - C 3 21.48 0.30 0.072 11. BD ( 2) C 4 - C 5 /204. BD*( 2) C 4 - C 5 0.60 0.28 0.012 11. BD ( 2) C 4 - C 5 /209. BD*( 2) C 6 - C 7 15.61 0.30 0.062 12. BD ( 1) C 4 - H 15 / 70. RY*( 1) C 3 1.22 1.81 0.042 12. BD ( 1) C 4 - H 15 / 90. RY*( 1) C 5 0.85 1.49 0.032 12. BD ( 1) C 4 - H 15 /198. BD*( 1) C 2 - C 3 3.60 1.12 0.057 12. BD ( 1) C 4 - H 15 /201. BD*( 1) C 3 - C 4 1.00 1.11 0.030 12. BD ( 1) C 4 - H 15 /203. BD*( 1) C 4 - C 5 0.91 1.09 0.028 12. BD ( 1) C 4 - H 15 /206. BD*( 1) C 5 - C 6 3.82 1.09 0.058 13. BD ( 1) C 5 - C 6 / 81. RY*( 2) C 4 1.10 1.53 0.037 13. BD ( 1) C 5 - C 6 /111. RY*( 2) C 7 2.22 1.51 0.052 13. BD ( 1) C 5 - C 6 /122. RY*( 1) O 10 0.86 1.84 0.036 13. BD ( 1) C 5 - C 6 /203. BD*( 1) C 4 - C 5 3.49 1.25 0.059 13. BD ( 1) C 5 - C 6 /205. BD*( 1) C 4 - H 15 2.35 1.16 0.047 13. BD ( 1) C 5 - C 6 /208. BD*( 1) C 6 - C 7 2.41 1.29 0.050 13. BD ( 1) C 5 - C 6 /210. BD*( 1) C 6 - H 9 1.05 1.17 0.031 13. BD ( 1) C 5 - C 6 /211. BD*( 1) C 7 - H 8 2.28 1.18 0.046 13. BD ( 1) C 5 - C 6 /212. BD*( 1) O 10 - C 11 2.96 0.98 0.048 14. BD ( 1) C 5 - O 10 /100. RY*( 1) C 6 0.65 2.12 0.033 14. BD ( 1) C 5 - O 10 /133. RY*( 2) C 11 1.47 1.64 0.044 14. BD ( 1) C 5 - O 10 /201. BD*( 1) C 3 - C 4 1.03 1.48 0.035 14. BD ( 1) C 5 - O 10 /203. BD*( 1) C 4 - C 5 0.73 1.46 0.029 14. BD ( 1) C 5 - O 10 /208. BD*( 1) C 6 - C 7 1.36 1.50 0.040 14. BD ( 1) C 5 - O 10 /215. BD*( 1) C 11 - H 14 0.67 1.34 0.027 15. BD ( 1) C 6 - C 7 / 60. RY*( 1) C 2 1.94 1.98 0.056 15. BD ( 1) C 6 - C 7 / 61. RY*( 2) C 2 0.55 1.80 0.028 15. BD ( 1) C 6 - C 7 / 90. RY*( 1) C 5 1.97 1.65 0.051 15. BD ( 1) C 6 - C 7 /194. BD*( 1) C 1 - C 2 3.26 1.12 0.054 15. BD ( 1) C 6 - C 7 /200. BD*( 1) C 2 - C 7 3.05 1.27 0.056 15. BD ( 1) C 6 - C 7 /206. BD*( 1) C 5 - C 6 2.46 1.25 0.050 15. BD ( 1) C 6 - C 7 /207. BD*( 1) C 5 - O 10 3.46 1.06 0.054 15. BD ( 1) C 6 - C 7 /210. BD*( 1) C 6 - H 9 1.41 1.17 0.036 15. BD ( 1) C 6 - C 7 /211. BD*( 1) C 7 - H 8 1.21 1.18 0.034 16. BD ( 2) C 6 - C 7 / 62. RY*( 3) C 2 0.52 1.01 0.022 16. BD ( 2) C 6 - C 7 / 95. RY*( 6) C 5 0.87 0.92 0.027 16. BD ( 2) C 6 - C 7 /199. BD*( 2) C 2 - C 3 17.44 0.29 0.064 16. BD ( 2) C 6 - C 7 /204. BD*( 2) C 4 - C 5 22.16 0.27 0.071 17. BD ( 1) C 6 - H 9 /110. RY*( 1) C 7 0.90 1.74 0.035 17. BD ( 1) C 6 - H 9 /200. BD*( 1) C 2 - C 7 3.76 1.09 0.057 17. BD ( 1) C 6 - H 9 /203. BD*( 1) C 4 - C 5 4.21 1.08 0.060 17. BD ( 1) C 6 - H 9 /206. BD*( 1) C 5 - C 6 0.67 1.08 0.024 17. BD ( 1) C 6 - H 9 /207. BD*( 1) C 5 - O 10 0.95 0.89 0.026 17. BD ( 1) C 6 - H 9 /208. BD*( 1) C 6 - C 7 1.13 1.12 0.032 18. BD ( 1) C 7 - H 8 / 60. RY*( 1) C 2 1.27 1.80 0.043 18. BD ( 1) C 7 - H 8 /100. RY*( 1) C 6 0.93 1.74 0.036 18. BD ( 1) C 7 - H 8 /198. BD*( 1) C 2 - C 3 4.09 1.11 0.060 18. BD ( 1) C 7 - H 8 /200. BD*( 1) C 2 - C 7 1.00 1.09 0.029 18. BD ( 1) C 7 - H 8 /206. BD*( 1) C 5 - C 6 3.87 1.07 0.057 18. BD ( 1) C 7 - H 8 /208. BD*( 1) C 6 - C 7 0.97 1.11 0.029 19. BD ( 1) O 10 - C 11 / 90. RY*( 1) C 5 1.58 1.78 0.047 19. BD ( 1) O 10 - C 11 / 91. RY*( 2) C 5 0.96 2.04 0.040 19. BD ( 1) O 10 - C 11 /206. BD*( 1) C 5 - C 6 2.73 1.38 0.055 20. BD ( 1) C 11 - H 12 /123. RY*( 2) O 10 0.69 1.59 0.030 21. BD ( 1) C 11 - H 13 /123. RY*( 2) O 10 0.69 1.59 0.030 22. BD ( 1) C 11 - H 14 /122. RY*( 1) O 10 0.78 1.68 0.032 22. BD ( 1) C 11 - H 14 /207. BD*( 1) C 5 - O 10 3.43 0.90 0.050 23. BD ( 1) O 17 - C 18 / 50. RY*( 1) C 1 1.92 1.77 0.052 23. BD ( 1) O 17 - C 18 /196. BD*( 1) C 1 - O 22 1.99 1.13 0.043 24. BD ( 1) C 18 - H 19 /147. RY*( 1) O 17 0.60 1.65 0.028 25. BD ( 1) C 18 - H 20 /147. RY*( 1) O 17 0.64 1.65 0.029 26. BD ( 1) C 18 - H 21 /148. RY*( 2) O 17 0.77 1.70 0.032 26. BD ( 1) C 18 - H 21 /195. BD*( 1) C 1 - O 17 3.31 0.82 0.047 27. BD ( 1) O 22 - C 23 /194. BD*( 1) C 1 - C 2 1.90 1.21 0.043 28. BD ( 1) C 23 - H 24 /196. BD*( 1) C 1 - O 22 3.12 0.85 0.046 31. CR ( 1) C 1 / 60. RY*( 1) C 2 0.96 11.46 0.094 31. CR ( 1) C 1 /194. BD*( 1) C 1 - C 2 0.68 10.59 0.077 31. CR ( 1) C 1 /195. BD*( 1) C 1 - O 17 0.67 10.47 0.076 31. CR ( 1) C 1 /198. BD*( 1) C 2 - C 3 0.65 10.77 0.075 31. CR ( 1) C 1 /200. BD*( 1) C 2 - C 7 0.63 10.75 0.074 31. CR ( 1) C 1 /216. BD*( 1) O 17 - C 18 0.80 10.48 0.082 31. CR ( 1) C 1 /220. BD*( 1) O 22 - C 23 0.91 10.47 0.087 32. CR ( 1) C 2 / 53. RY*( 4) C 1 0.77 11.61 0.084 32. CR ( 1) C 2 / 71. RY*( 2) C 3 1.42 10.80 0.110 32. CR ( 1) C 2 /111. RY*( 2) C 7 1.66 10.86 0.120 32. CR ( 1) C 2 /201. BD*( 1) C 3 - C 4 0.74 10.62 0.079 32. CR ( 1) C 2 /202. BD*( 1) C 3 - H 16 0.68 10.50 0.075 32. CR ( 1) C 2 /208. BD*( 1) C 6 - C 7 0.67 10.64 0.076 32. CR ( 1) C 2 /211. BD*( 1) C 7 - H 8 0.60 10.52 0.071 33. CR ( 1) C 3 / 60. RY*( 1) C 2 1.34 11.34 0.110 33. CR ( 1) C 3 / 61. RY*( 2) C 2 0.84 11.16 0.086 33. CR ( 1) C 3 / 81. RY*( 2) C 4 1.57 10.89 0.117 33. CR ( 1) C 3 /194. BD*( 1) C 1 - C 2 0.97 10.47 0.091 33. CR ( 1) C 3 /198. BD*( 1) C 2 - C 3 0.52 10.64 0.066 33. CR ( 1) C 3 /200. BD*( 1) C 2 - C 7 0.88 10.62 0.087 33. CR ( 1) C 3 /203. BD*( 1) C 4 - C 5 0.79 10.61 0.082 33. CR ( 1) C 3 /205. BD*( 1) C 4 - H 15 0.67 10.51 0.075 34. CR ( 1) C 4 / 71. RY*( 2) C 3 1.52 10.81 0.115 34. CR ( 1) C 4 / 90. RY*( 1) C 5 2.26 11.00 0.141 34. CR ( 1) C 4 /198. BD*( 1) C 2 - C 3 0.84 10.64 0.085 34. CR ( 1) C 4 /202. BD*( 1) C 3 - H 16 0.62 10.51 0.073 34. CR ( 1) C 4 /206. BD*( 1) C 5 - C 6 0.92 10.61 0.088 34. CR ( 1) C 4 /207. BD*( 1) C 5 - O 10 0.98 10.42 0.091 35. CR ( 1) C 5 / 81. RY*( 2) C 4 1.00 10.96 0.093 35. CR ( 1) C 5 /101. RY*( 2) C 6 1.59 10.92 0.118 35. CR ( 1) C 5 /201. BD*( 1) C 3 - C 4 0.60 10.70 0.072 35. CR ( 1) C 5 /203. BD*( 1) C 4 - C 5 0.75 10.68 0.080 35. CR ( 1) C 5 /205. BD*( 1) C 4 - H 15 0.73 10.58 0.079 35. CR ( 1) C 5 /206. BD*( 1) C 5 - C 6 0.81 10.68 0.083 35. CR ( 1) C 5 /207. BD*( 1) C 5 - O 10 1.25 10.49 0.103 35. CR ( 1) C 5 /208. BD*( 1) C 6 - C 7 0.63 10.72 0.074 35. CR ( 1) C 5 /210. BD*( 1) C 6 - H 9 0.58 10.59 0.070 35. CR ( 1) C 5 /212. BD*( 1) O 10 - C 11 1.01 10.40 0.092 36. CR ( 1) C 6 / 91. RY*( 2) C 5 1.65 11.26 0.122 36. CR ( 1) C 6 /110. RY*( 1) C 7 0.76 11.27 0.083 36. CR ( 1) C 6 /111. RY*( 2) C 7 0.89 10.86 0.088 36. CR ( 1) C 6 /114. RY*( 5) C 7 0.64 11.15 0.075 36. CR ( 1) C 6 /200. BD*( 1) C 2 - C 7 0.84 10.62 0.085 36. CR ( 1) C 6 /203. BD*( 1) C 4 - C 5 1.07 10.60 0.096 36. CR ( 1) C 6 /207. BD*( 1) C 5 - O 10 0.65 10.41 0.074 36. CR ( 1) C 6 /211. BD*( 1) C 7 - H 8 0.66 10.53 0.075 37. CR ( 1) C 7 / 61. RY*( 2) C 2 2.20 11.15 0.140 37. CR ( 1) C 7 /100. RY*( 1) C 6 0.83 11.27 0.087 37. CR ( 1) C 7 /101. RY*( 2) C 6 0.96 10.84 0.091 37. CR ( 1) C 7 /194. BD*( 1) C 1 - C 2 0.85 10.47 0.085 37. CR ( 1) C 7 /198. BD*( 1) C 2 - C 3 0.86 10.64 0.086 37. CR ( 1) C 7 /206. BD*( 1) C 5 - C 6 0.77 10.60 0.081 37. CR ( 1) C 7 /210. BD*( 1) C 6 - H 9 0.71 10.52 0.077 38. CR ( 1) O 10 / 90. RY*( 1) C 5 1.83 19.93 0.171 38. CR ( 1) O 10 /132. RY*( 1) C 11 0.86 20.12 0.117 38. CR ( 1) O 10 /203. BD*( 1) C 4 - C 5 0.63 19.54 0.099 39. CR ( 1) C 11 /207. BD*( 1) C 5 - O 10 1.01 10.51 0.092 39. CR ( 1) C 11 /212. BD*( 1) O 10 - C 11 0.91 10.43 0.087 40. CR ( 1) O 17 / 50. RY*( 1) C 1 1.41 19.92 0.150 40. CR ( 1) O 17 / 51. RY*( 2) C 1 0.55 20.11 0.094 40. CR ( 1) O 17 /157. RY*( 1) C 18 1.14 20.01 0.135 41. CR ( 1) C 18 /195. BD*( 1) C 1 - O 17 0.85 10.42 0.086 41. CR ( 1) C 18 /216. BD*( 1) O 17 - C 18 0.84 10.43 0.084 42. CR ( 1) O 22 / 50. RY*( 1) C 1 0.53 19.92 0.092 42. CR ( 1) O 22 / 51. RY*( 2) C 1 1.26 20.11 0.142 42. CR ( 1) O 22 /180. RY*( 1) C 23 0.71 20.11 0.107 43. CR ( 1) C 23 /196. BD*( 1) C 1 - O 22 0.90 10.45 0.088 43. CR ( 1) C 23 /220. BD*( 1) O 22 - C 23 0.91 10.42 0.087 44. LP ( 1) O 10 / 90. RY*( 1) C 5 2.71 1.50 0.057 44. LP ( 1) O 10 / 91. RY*( 2) C 5 0.89 1.77 0.036 44. LP ( 1) O 10 / 93. RY*( 4) C 5 0.86 2.38 0.041 44. LP ( 1) O 10 /132. RY*( 1) C 11 2.21 1.69 0.055 44. LP ( 1) O 10 /203. BD*( 1) C 4 - C 5 7.42 1.11 0.081 44. LP ( 1) O 10 /206. BD*( 1) C 5 - C 6 0.66 1.11 0.024 44. LP ( 1) O 10 /213. BD*( 1) C 11 - H 12 1.25 0.97 0.031 44. LP ( 1) O 10 /214. BD*( 1) C 11 - H 13 1.26 0.97 0.031 44. LP ( 1) O 10 /215. BD*( 1) C 11 - H 14 1.86 1.00 0.039 45. LP ( 2) O 10 / 92. RY*( 3) C 5 2.33 2.27 0.068 45. LP ( 2) O 10 /134. RY*( 3) C 11 1.49 2.29 0.054 45. LP ( 2) O 10 /204. BD*( 2) C 4 - C 5 31.03 0.34 0.097 45. LP ( 2) O 10 /213. BD*( 1) C 11 - H 12 5.55 0.73 0.059 45. LP ( 2) O 10 /214. BD*( 1) C 11 - H 13 5.52 0.73 0.059 46. LP ( 1) O 17 / 50. RY*( 1) C 1 2.05 1.53 0.050 46. LP ( 1) O 17 / 51. RY*( 2) C 1 0.60 1.72 0.029 46. LP ( 1) O 17 /157. RY*( 1) C 18 2.43 1.62 0.057 46. LP ( 1) O 17 /196. BD*( 1) C 1 - O 22 3.53 0.89 0.050 46. LP ( 1) O 17 /197. BD*( 1) C 1 - H 27 2.18 0.97 0.041 46. LP ( 1) O 17 /217. BD*( 1) C 18 - H 19 1.95 0.98 0.039 46. LP ( 1) O 17 /218. BD*( 1) C 18 - H 20 0.66 1.00 0.023 46. LP ( 1) O 17 /219. BD*( 1) C 18 - H 21 1.49 1.02 0.035 47. LP ( 2) O 17 / 54. RY*( 5) C 1 0.86 2.11 0.039 47. LP ( 2) O 17 /158. RY*( 2) C 18 1.51 2.12 0.052 47. LP ( 2) O 17 /194. BD*( 1) C 1 - C 2 7.33 0.72 0.065 47. LP ( 2) O 17 /196. BD*( 1) C 1 - O 22 1.11 0.62 0.024 47. LP ( 2) O 17 /197. BD*( 1) C 1 - H 27 3.72 0.71 0.046 47. LP ( 2) O 17 /199. BD*( 2) C 2 - C 3 0.78 0.34 0.016 47. LP ( 2) O 17 /217. BD*( 1) C 18 - H 19 5.04 0.72 0.054 47. LP ( 2) O 17 /218. BD*( 1) C 18 - H 20 7.03 0.73 0.065 48. LP ( 1) O 22 / 50. RY*( 1) C 1 0.92 1.52 0.034 48. LP ( 1) O 22 / 51. RY*( 2) C 1 2.09 1.71 0.054 48. LP ( 1) O 22 / 52. RY*( 3) C 1 1.11 1.99 0.042 48. LP ( 1) O 22 /180. RY*( 1) C 23 2.05 1.72 0.053 48. LP ( 1) O 22 /194. BD*( 1) C 1 - C 2 1.07 0.98 0.029 48. LP ( 1) O 22 /195. BD*( 1) C 1 - O 17 0.71 0.85 0.022 48. LP ( 1) O 22 /197. BD*( 1) C 1 - H 27 2.09 0.97 0.040 48. LP ( 1) O 22 /221. BD*( 1) C 23 - H 24 1.53 1.01 0.035 48. LP ( 1) O 22 /222. BD*( 1) C 23 - H 25 1.60 0.98 0.036 48. LP ( 1) O 22 /223. BD*( 1) C 23 - H 26 0.83 1.01 0.026 49. LP ( 2) O 22 / 51. RY*( 2) C 1 0.73 1.45 0.030 49. LP ( 2) O 22 / 54. RY*( 5) C 1 0.90 2.10 0.040 49. LP ( 2) O 22 /181. RY*( 2) C 23 0.66 1.22 0.026 49. LP ( 2) O 22 /182. RY*( 3) C 23 1.37 2.02 0.048 49. LP ( 2) O 22 /195. BD*( 1) C 1 - O 17 13.49 0.58 0.080 49. LP ( 2) O 22 /197. BD*( 1) C 1 - H 27 5.19 0.70 0.055 49. LP ( 2) O 22 /222. BD*( 1) C 23 - H 25 5.00 0.72 0.055 49. LP ( 2) O 22 /223. BD*( 1) C 23 - H 26 6.26 0.74 0.062 199. BD*( 2) C 2 - C 3 / 62. RY*( 3) C 2 1.04 0.72 0.058 199. BD*( 2) C 2 - C 3 / 73. RY*( 4) C 3 2.70 0.76 0.097 199. BD*( 2) C 2 - C 3 / 82. RY*( 3) C 4 0.58 0.83 0.047 199. BD*( 2) C 2 - C 3 /195. BD*( 1) C 1 - O 17 2.09 0.25 0.045 199. BD*( 2) C 2 - C 3 /196. BD*( 1) C 1 - O 22 2.08 0.29 0.049 204. BD*( 2) C 4 - C 5 / 82. RY*( 3) C 4 0.72 0.85 0.050 204. BD*( 2) C 4 - C 5 / 83. RY*( 4) C 4 0.94 1.69 0.081 204. BD*( 2) C 4 - C 5 / 95. RY*( 6) C 5 1.06 0.64 0.053 204. BD*( 2) C 4 - C 5 /102. RY*( 3) C 6 0.66 0.96 0.051 204. BD*( 2) C 4 - C 5 /199. BD*( 2) C 2 - C 3 190.38 0.02 0.079 204. BD*( 2) C 4 - C 5 /209. BD*( 2) C 6 - C 7 189.39 0.01 0.081 209. BD*( 2) C 6 - C 7 /103. RY*( 4) C 6 0.96 1.57 0.090 209. BD*( 2) C 6 - C 7 /113. RY*( 4) C 7 2.06 0.94 0.102 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C10H14O3) 1. BD ( 1) C 1 - C 2 1.97514 -0.62338 220(v),201(v),198(g),200(g) 208(v),110(v),70(v),147(v) 170(v) 2. BD ( 1) C 1 - O 17 1.98921 -0.79820 159(v),219(v),198(v),199(v) 3. BD ( 1) C 1 - O 22 1.98766 -0.82928 216(v),199(v),181(v),221(v) 198(v) 4. BD ( 1) C 1 - H 27 1.98604 -0.51408 200(v),61(v),171(v) 5. BD ( 1) C 2 - C 3 1.97561 -0.68559 200(g),201(g),205(v),211(v) 194(g),202(g),80(v),81(v) 110(v),50(v),195(v) 6. BD ( 2) C 2 - C 3 1.68921 -0.23659 209(v),204(v),196(v),195(v) 82(v),112(v) 7. BD ( 1) C 2 - C 7 1.97364 -0.67119 198(g),208(g),202(v),210(v) 101(v),194(g),50(v),211(g) 197(v),71(v) 8. BD ( 1) C 3 - C 4 1.97470 -0.68069 207(v),194(v),198(g),203(g) 61(v),91(v),205(g),202(g) 9. BD ( 1) C 3 - H 16 1.98126 -0.51334 200(v),203(v),60(v),198(g) 80(v),201(g) 10. BD ( 1) C 4 - C 5 1.98061 -0.69868 206(g),201(g),202(v),210(v) 71(v),205(g),100(v),70(v) 101(v) 11. BD ( 2) C 4 - C 5 1.67125 -0.24808 199(v),209(v),102(v),72(v) 123(v),73(v),204(g) 12. BD ( 1) C 4 - H 15 1.97916 -0.52084 206(v),198(v),70(v),201(g) 203(g),90(v) 13. BD ( 1) C 5 - C 6 1.97487 -0.68412 203(g),212(v),208(g),205(v) 211(v),111(v),81(v),210(g) 122(v) 14. BD ( 1) C 5 - O 10 1.99169 -0.88755 133(v),208(v),201(v),203(g) 215(v),100(v) 15. BD ( 1) C 6 - C 7 1.97682 -0.68504 207(v),194(v),200(g),206(g) 90(v),60(v),210(g),211(g) 61(v) 16. BD ( 2) C 6 - C 7 1.70582 -0.23766 204(v),199(v),95(v),62(v) 17. BD ( 1) C 6 - H 9 1.97960 -0.50812 203(v),200(v),208(g),207(v) 110(v),206(g) 18. BD ( 1) C 7 - H 8 1.98058 -0.50373 198(v),206(v),60(v),200(g) 208(g),100(v) 19. BD ( 1) O 10 - C 11 1.99321 -0.81457 206(v),90(v),91(v) 20. BD ( 1) C 11 - H 12 1.99583 -0.52803 123(v) 21. BD ( 1) C 11 - H 13 1.99584 -0.52786 123(v) 22. BD ( 1) C 11 - H 14 1.99099 -0.52516 207(v),122(v) 23. BD ( 1) O 17 - C 18 1.98923 -0.79084 196(v),50(v) 24. BD ( 1) C 18 - H 19 1.99666 -0.51170 147(v) 25. BD ( 1) C 18 - H 20 1.99730 -0.51026 147(v) 26. BD ( 1) C 18 - H 21 1.99147 -0.51054 195(v),148(v) 27. BD ( 1) O 22 - C 23 1.99041 -0.78018 194(v) 28. BD ( 1) C 23 - H 24 1.99155 -0.50718 196(v) 29. BD ( 1) C 23 - H 25 1.99651 -0.50858 30. BD ( 1) C 23 - H 26 1.99744 -0.50629 31. CR ( 1) C 1 1.99911 -10.16314 60(v),220(v),216(v),194(g) 195(g),198(v),200(v) 32. CR ( 1) C 2 1.99896 -10.02989 111(v),71(v),53(v),201(v) 202(v),208(v),211(v) 33. CR ( 1) C 3 1.99904 -10.03983 81(v),60(v),194(v),200(v) 61(v),203(v),205(v),198(g) 34. CR ( 1) C 4 1.99902 -10.03895 90(v),71(v),207(v),206(v) 198(v),202(v) 35. CR ( 1) C 5 1.99880 -10.10936 101(v),207(g),212(v),81(v) 206(g),203(g),205(v),208(v) 201(v),210(v) 36. CR ( 1) C 6 1.99903 -10.03363 91(v),203(v),111(v),200(v) 110(v),211(v),207(v),114(v) 37. CR ( 1) C 7 1.99904 -10.03431 61(v),101(v),198(v),194(v) 100(v),206(v),210(v) 38. CR ( 1) O 10 1.99974 -18.96836 90(v),132(v),203(v) 39. CR ( 1) C 11 1.99943 -10.13131 207(v),212(g) 40. CR ( 1) O 17 1.99978 -18.94107 50(v),157(v),51(v) 41. CR ( 1) C 18 1.99945 -10.11474 195(v),216(g) 42. CR ( 1) O 22 1.99977 -18.94010 51(v),180(v),50(v) 43. CR ( 1) C 23 1.99944 -10.11036 196(v),220(g) 44. LP ( 1) O 10 1.96363 -0.53876 203(v),90(v),132(v),215(v) 214(v),213(v),91(v),93(v) 206(v) 45. LP ( 2) O 10 1.83978 -0.30226 204(v),213(v),214(v),92(v) 134(v) 46. LP ( 1) O 17 1.95479 -0.55043 196(v),157(v),197(v),50(v) 217(v),219(v),218(v),51(v) 47. LP ( 2) O 17 1.91746 -0.28439 194(v),218(v),217(v),197(v) 158(v),196(v),199(r),54(v) 48. LP ( 1) O 22 1.96406 -0.54409 51(v),197(v),180(v),222(v) 221(v),52(v),194(v),50(v) 223(v),195(v) 49. LP ( 2) O 22 1.89728 -0.27949 195(v),223(v),197(v),222(v) 182(v),54(v),51(v),181(v) 50. RY*( 1) C 1 0.00722 0.97689 51. RY*( 2) C 1 0.00522 1.16603 52. RY*( 3) C 1 0.00381 1.44736 53. RY*( 4) C 1 0.00253 1.58093 54. RY*( 5) C 1 0.00165 1.82242 55. RY*( 6) C 1 0.00143 2.22720 56. RY*( 7) C 1 0.00078 1.46000 57. RY*( 8) C 1 0.00042 2.13238 58. RY*( 9) C 1 0.00017 2.42088 59. RY*( 10) C 1 0.00004 4.03557 60. RY*( 1) C 2 0.00581 1.29800 61. RY*( 2) C 2 0.00425 1.11858 62. RY*( 3) C 2 0.00238 0.77211 63. RY*( 4) C 2 0.00087 1.09209 64. RY*( 5) C 2 0.00063 1.95803 65. RY*( 6) C 2 0.00022 2.10152 66. RY*( 7) C 2 0.00015 2.37121 67. RY*( 8) C 2 0.00011 2.63935 68. RY*( 9) C 2 0.00007 3.01849 69. RY*( 10) C 2 0.00003 3.25767 70. RY*( 1) C 3 0.00510 1.29199 71. RY*( 2) C 3 0.00275 0.77026 72. RY*( 3) C 3 0.00085 1.84650 73. RY*( 4) C 3 0.00049 0.81543 74. RY*( 5) C 3 0.00033 1.20790 75. RY*( 6) C 3 0.00008 2.35873 76. RY*( 7) C 3 0.00005 3.29238 77. RY*( 8) C 3 0.00003 2.59841 78. RY*( 9) C 3 0.00001 2.78362 79. RY*( 10) C 3 0.00002 1.77150 80. RY*( 1) C 4 0.00371 1.27576 81. RY*( 2) C 4 0.00274 0.84697 82. RY*( 3) C 4 0.00082 0.88634 83. RY*( 4) C 4 0.00048 1.72594 84. RY*( 5) C 4 0.00038 1.17773 85. RY*( 6) C 4 0.00008 2.37539 86. RY*( 7) C 4 0.00004 2.21549 87. RY*( 8) C 4 0.00004 3.76835 88. RY*( 9) C 4 0.00003 1.78973 89. RY*( 10) C 4 0.00001 2.74890 90. RY*( 1) C 5 0.00720 0.96476 91. RY*( 2) C 5 0.00447 1.23023 92. RY*( 3) C 5 0.00225 1.96366 93. RY*( 4) C 5 0.00163 1.84121 94. RY*( 5) C 5 0.00076 1.90024 95. RY*( 6) C 5 0.00043 0.67850 96. RY*( 7) C 5 0.00027 1.98650 97. RY*( 8) C 5 0.00016 2.01377 98. RY*( 9) C 5 0.00008 3.77320 99. RY*( 10) C 5 0.00001 2.52281 100. RY*( 1) C 6 0.00473 1.23389 101. RY*( 2) C 6 0.00324 0.80672 102. RY*( 3) C 6 0.00064 0.99643 103. RY*( 4) C 6 0.00048 1.61820 104. RY*( 5) C 6 0.00045 1.15648 105. RY*( 6) C 6 0.00010 2.36729 106. RY*( 7) C 6 0.00004 3.78851 107. RY*( 8) C 6 0.00003 1.81075 108. RY*( 9) C 6 0.00002 2.76463 109. RY*( 10) C 6 0.00002 2.19256 110. RY*( 1) C 7 0.00550 1.23349 111. RY*( 2) C 7 0.00356 0.82878 112. RY*( 3) C 7 0.00079 1.67595 113. RY*( 4) C 7 0.00047 0.99244 114. RY*( 5) C 7 0.00030 1.11874 115. RY*( 6) C 7 0.00010 2.48019 116. RY*( 7) C 7 0.00005 2.28155 117. RY*( 8) C 7 0.00004 3.54228 118. RY*( 9) C 7 0.00002 2.89478 119. RY*( 10) C 7 0.00002 1.77394 120. RY*( 1) H 8 0.00173 0.58818 121. RY*( 1) H 9 0.00123 0.58320 122. RY*( 1) O 10 0.00279 1.15330 123. RY*( 2) O 10 0.00235 1.05833 124. RY*( 3) O 10 0.00059 1.75773 125. RY*( 4) O 10 0.00025 2.00254 126. RY*( 5) O 10 0.00016 2.07343 127. RY*( 6) O 10 0.00008 2.85057 128. RY*( 7) O 10 0.00004 3.15990 129. RY*( 8) O 10 0.00001 1.90260 130. RY*( 9) O 10 0.00001 2.36668 131. RY*( 10) O 10 0.00001 2.23741 132. RY*( 1) C 11 0.00233 1.15464 133. RY*( 2) C 11 0.00161 0.75744 134. RY*( 3) C 11 0.00150 1.98772 135. RY*( 4) C 11 0.00039 1.67828 136. RY*( 5) C 11 0.00026 0.61014 137. RY*( 6) C 11 0.00003 1.99141 138. RY*( 7) C 11 0.00000 4.06666 139. RY*( 8) C 11 0.00000 1.14417 140. RY*( 9) C 11 0.00000 2.09890 141. RY*( 10) C 11 0.00000 1.92175 142. RY*( 1) H 12 0.00188 0.64735 143. RY*( 1) H 13 0.00187 0.64751 144. RY*( 1) H 14 0.00053 0.59579 145. RY*( 1) H 15 0.00089 0.62745 146. RY*( 1) H 16 0.00118 0.58122 147. RY*( 1) O 17 0.00295 1.14070 148. RY*( 2) O 17 0.00176 1.18862 149. RY*( 3) O 17 0.00123 1.65368 150. RY*( 4) O 17 0.00038 1.70321 151. RY*( 5) O 17 0.00016 2.18337 152. RY*( 6) O 17 0.00009 2.28560 153. RY*( 7) O 17 0.00004 2.20502 154. RY*( 8) O 17 0.00001 3.77591 155. RY*( 9) O 17 0.00001 2.06826 156. RY*( 10) O 17 0.00001 2.04786 157. RY*( 1) C 18 0.00236 1.07385 158. RY*( 2) C 18 0.00172 1.83975 159. RY*( 3) C 18 0.00152 1.10031 160. RY*( 4) C 18 0.00045 1.32901 161. RY*( 5) C 18 0.00019 0.88502 162. RY*( 6) C 18 0.00009 1.33850 163. RY*( 7) C 18 0.00000 2.01026 164. RY*( 8) C 18 0.00000 4.15525 165. RY*( 9) C 18 0.00001 1.88265 166. RY*( 10) C 18 0.00000 1.89123 167. RY*( 1) H 19 0.00208 0.65280 168. RY*( 1) H 20 0.00201 0.67446 169. RY*( 1) H 21 0.00074 0.61167 170. RY*( 1) O 22 0.00295 1.18630 171. RY*( 2) O 22 0.00254 1.18370 172. RY*( 3) O 22 0.00067 1.78652 173. RY*( 4) O 22 0.00046 1.64050 174. RY*( 5) O 22 0.00012 2.15381 175. RY*( 6) O 22 0.00007 2.32889 176. RY*( 7) O 22 0.00004 2.24437 177. RY*( 8) O 22 0.00002 2.02517 178. RY*( 9) O 22 0.00001 2.09729 179. RY*( 10) O 22 0.00001 3.66868 180. RY*( 1) C 23 0.00268 1.17364 181. RY*( 2) C 23 0.00161 0.93982 182. RY*( 3) C 23 0.00158 1.73829 183. RY*( 4) C 23 0.00040 1.48482 184. RY*( 5) C 23 0.00023 0.86284 185. RY*( 6) C 23 0.00007 1.49085 186. RY*( 7) C 23 0.00000 4.11636 187. RY*( 8) C 23 0.00000 1.98935 188. RY*( 9) C 23 0.00000 1.67233 189. RY*( 10) C 23 0.00001 2.06827 190. RY*( 1) H 24 0.00064 0.61412 191. RY*( 1) H 25 0.00191 0.65789 192. RY*( 1) H 26 0.00205 0.65700 193. RY*( 1) H 27 0.00333 0.68518 194. BD*( 1) C 1 - C 2 0.04276 0.43125 195. BD*( 1) C 1 - O 17 0.07002 0.30545 196. BD*( 1) C 1 - O 22 0.04763 0.33874 197. BD*( 1) C 1 - H 27 0.04877 0.42174 198. BD*( 1) C 2 - C 3 0.02121 0.60198 199. BD*( 2) C 2 - C 3 0.34720 0.05141 209(v),204(v),73(g),196(v) 195(v),62(g),82(v) 200. BD*( 1) C 2 - C 7 0.02365 0.58482 201. BD*( 1) C 3 - C 4 0.01355 0.58775 202. BD*( 1) C 3 - H 16 0.01379 0.47178 203. BD*( 1) C 4 - C 5 0.02818 0.57038 204. BD*( 2) C 4 - C 5 0.38703 0.03624 209(v),199(v),95(g),83(g) 82(g),102(v) 205. BD*( 1) C 4 - H 15 0.01256 0.47454 206. BD*( 1) C 5 - C 6 0.02271 0.56699 207. BD*( 1) C 5 - O 10 0.02933 0.37853 208. BD*( 1) C 6 - C 7 0.01225 0.61012 209. BD*( 2) C 6 - C 7 0.29414 0.05098 199(v),204(v),113(g),103(g) 210. BD*( 1) C 6 - H 9 0.01203 0.48432 211. BD*( 1) C 7 - H 8 0.01292 0.49371 212. BD*( 1) O 10 - C 11 0.00816 0.29495 213. BD*( 1) C 11 - H 12 0.02023 0.42896 214. BD*( 1) C 11 - H 13 0.02011 0.42971 215. BD*( 1) C 11 - H 14 0.00778 0.45644 216. BD*( 1) O 17 - C 18 0.00849 0.31745 217. BD*( 1) C 18 - H 19 0.02320 0.43321 218. BD*( 1) C 18 - H 20 0.02297 0.44811 219. BD*( 1) C 18 - H 21 0.00866 0.46509 220. BD*( 1) O 22 - C 23 0.01035 0.31125 221. BD*( 1) C 23 - H 24 0.00810 0.46850 222. BD*( 1) C 23 - H 25 0.02120 0.43699 223. BD*( 1) C 23 - H 26 0.01953 0.46274 ------------------------------- Total Lewis 96.22691 ( 98.1907%) Valence non-Lewis 1.61849 ( 1.6515%) Rydberg non-Lewis 0.15459 ( 0.1577%) ------------------------------- Total unit 1 98.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-31G(d)\C10H14O3\ZDANOVSKAIA\23-Aug-20 20\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivit y\\4-methoxybenzaldehyde dimethyl acetal C10H14O3\\0,1\C\C,1,1.5123027 67\C,2,1.392198556,1,121.3765587\C,3,1.399376779,2,121.4012943,1,179.5 29199,0\C,4,1.398228932,3,119.3141406,2,0.04825341,0\C,5,1.405438707,4 ,119.7300696,3,0.12524386,0\C,2,1.404193657,3,118.6749525,4,-0.2685571 1,0\H,7,1.085654059,2,119.1144441,3,-179.6550334,0\H,6,1.085671331,7,1 21.4401623,2,179.8452672,0\O,5,1.365333087,4,124.7165808,3,179.9397846 ,0\C,10,1.418046341,5,118.2345742,4,0.51160989,0\H,11,1.098286593,10,1 11.613928,5,-61.47001254,0\H,11,1.098189463,10,111.5984468,5,60.889793 51,0\H,11,1.091605881,10,105.9403049,5,179.7190341,0\H,4,1.083952656,5 ,121.165811,6,-179.8306876,0\H,3,1.088134409,4,118.9391915,5,179.79406 27,0\O,1,1.423816281,2,112.3810161,3,126.3880121,0\C,17,1.414769159,1, 113.9595704,2,-74.11395578,0\H,18,1.10222963,17,111.5954963,1,-58.1107 8291,0\H,18,1.099098018,17,112.0156497,1,63.71448261,0\H,18,1.09284764 1,17,106.7648356,1,-176.959454,0\O,1,1.396033294,2,108.2916609,3,-115. 0037447,0\C,22,1.422071478,1,114.0891571,2,174.2897939,0\H,23,1.092565 755,22,106.3831632,1,-175.1470871,0\H,23,1.101457861,22,111.048764,1,- 56.65095678,0\H,23,1.094976479,22,111.6821205,1,65.16304327,0\H,1,1.10 9427351,2,110.072168,3,5.6155816,0\\Version=ES64L-G16RevC.01\State=1-A \HF=-615.1263939\RMSD=4.507e-09\Dipole=0.940363,-0.3850553,0.1654935\Q uadrupole=-1.1234119,-4.0006841,5.1240961,-0.1391444,2.2678903,0.36802 54\PG=C01 [X(C10H14O3)]\\@ The archive entry for this job was punched. WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 5 minutes 19.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 26.9 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 23 16:36:29 2020.