Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385214/Gau-298307.inp" -scrdir="/scratch/webmo-1704971/385214/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 298308. 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 21-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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; ----------------------------------------------- C7H13O2N ethyl (E)-3-(dimethylamino)acrylate C1 ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. O 1.29333 0.63546 -0.00094 C 2.36761 -0.20123 -0.05509 C 3.61444 0.55022 -0.04486 C 4.78667 -0.12793 -0.08029 N 6.03953 0.38391 -0.13155 C 7.1839 -0.46439 0.15585 H 6.91909 -1.50608 -0.02005 H 8.01879 -0.20474 -0.49903 H 7.51757 -0.36398 1.1965 C 6.24599 1.81827 -0.06292 H 5.58677 2.32574 -0.7689 H 6.04895 2.21521 0.94126 H 7.27733 2.04653 -0.33094 H 4.73435 -1.21164 -0.08832 H 3.55218 1.62766 -0.00286 O 2.24866 -1.41116 -0.10022 C -1.04852 1.09085 0.05856 H -2.04604 0.64508 0.061 H -0.93934 1.69103 0.96397 H -0.97205 1.75444 -0.80498 H -0.09591 -0.60864 -0.90137 H -0.06362 -0.6718 0.85837 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 1.293326 0.635456 -0.000944 3 6 0 2.367612 -0.201230 -0.055090 4 6 0 3.614440 0.550221 -0.044856 5 6 0 4.786665 -0.127926 -0.080286 6 7 0 6.039534 0.383913 -0.131549 7 6 0 7.183897 -0.464387 0.155852 8 1 0 6.919094 -1.506082 -0.020052 9 1 0 8.018794 -0.204737 -0.499031 10 1 0 7.517570 -0.363980 1.196498 11 6 0 6.245990 1.818269 -0.062918 12 1 0 5.586770 2.325739 -0.768902 13 1 0 6.048952 2.215210 0.941264 14 1 0 7.277326 2.046529 -0.330940 15 1 0 4.734352 -1.211639 -0.088323 16 1 0 3.552180 1.627658 -0.002862 17 8 0 2.248660 -1.411162 -0.100217 18 6 0 -1.048522 1.090851 0.058559 19 1 0 -2.046037 0.645075 0.061001 20 1 0 -0.939342 1.691031 0.963966 21 1 0 -0.972054 1.754444 -0.804977 22 1 0 -0.095913 -0.608637 -0.901374 23 1 0 -0.063624 -0.671803 0.858372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441006 0.000000 3 C 2.376787 1.362742 0.000000 4 C 3.656355 2.323094 1.455803 0.000000 5 C 4.789047 3.576656 2.420295 1.354714 0.000000 6 N 6.053153 4.754663 3.719039 2.432335 1.354359 7 C 7.200578 5.994420 4.828079 3.716280 2.432219 8 H 7.081140 6.019619 4.734961 3.892266 2.539724 9 H 8.036915 6.796023 5.668594 4.491611 3.260047 10 H 7.620889 6.416693 5.302361 4.196564 3.023862 11 C 6.505571 5.092324 4.372671 2.921186 2.432613 12 H 6.100186 4.677657 4.154284 2.750780 2.671111 13 H 6.510219 5.098956 4.514883 3.109899 2.850828 14 H 7.566854 6.156970 5.406830 3.967054 3.315792 15 H 4.887736 3.906412 2.573614 2.088119 1.085005 16 H 3.907334 2.467162 2.179624 1.080051 2.147562 17 O 2.656670 2.260788 1.216602 2.390699 2.844040 18 C 1.514194 2.386457 3.654088 4.695337 5.962726 19 H 2.146185 3.339951 4.495554 5.662261 6.877740 20 H 2.161291 2.651433 3.943992 4.801677 6.098051 21 H 2.161238 2.651518 3.942126 4.802485 6.101749 22 H 1.091839 2.070876 2.636500 3.980364 4.974418 23 H 1.091865 2.070909 2.639462 3.979613 4.970129 6 7 8 9 10 6 N 0.000000 7 C 1.453196 0.000000 8 H 2.087615 1.089124 0.000000 9 H 2.097385 1.092402 1.769819 0.000000 10 H 2.123121 1.097435 1.772728 1.775219 0.000000 11 C 1.450762 2.477508 3.392081 2.724992 2.822278 12 H 2.093299 3.345263 4.125375 3.520068 3.850373 13 H 2.122420 3.014169 3.940722 3.436695 2.978960 14 H 2.082349 2.559374 3.584135 2.376179 2.863798 15 H 2.061833 2.572601 2.205551 3.459782 3.180502 16 H 2.783953 4.194188 4.599645 4.853297 4.596673 17 O 4.194520 5.031751 4.672086 5.908381 5.526253 18 C 7.125759 8.378601 8.380522 9.176365 8.762954 19 H 8.092079 9.296859 9.219958 10.116157 9.683498 20 H 7.184248 8.443097 8.540775 9.272675 8.706119 21 H 7.175948 8.506817 8.574226 9.206918 8.975931 22 H 6.262707 7.357593 7.126883 8.134709 7.901016 23 H 6.272401 7.284443 7.087030 8.208908 7.594971 11 12 13 14 15 11 C 0.000000 12 H 1.091105 0.000000 13 H 1.097619 1.774964 0.000000 14 H 1.089767 1.768544 1.776474 0.000000 15 H 3.386154 3.701736 3.812023 4.140198 0.000000 16 H 2.701213 2.283351 2.733215 3.762951 3.076758 17 O 5.138994 5.055151 5.355135 6.107073 2.493715 18 C 7.331698 6.799760 7.239992 8.389563 6.226128 19 H 8.375527 7.859587 8.292710 9.436249 7.031597 20 H 7.259454 6.782022 7.007962 8.325671 6.459381 21 H 7.256369 6.583757 7.249565 8.268149 6.471036 22 H 6.841974 6.396952 7.009193 7.857478 4.935192 23 H 6.845470 6.600018 6.760570 7.917913 4.920186 16 17 18 19 20 16 H 0.000000 17 O 3.308031 0.000000 18 C 4.632320 4.142063 0.000000 19 H 5.684152 4.764297 1.092593 0.000000 20 H 4.594839 4.573778 1.091741 1.770351 0.000000 21 H 4.596537 4.570640 1.091741 1.770327 1.770381 22 H 4.372290 2.604404 2.171910 2.510168 3.078853 23 H 4.370730 2.610020 2.171791 2.509966 2.522106 21 22 23 21 H 0.000000 22 H 2.522116 0.000000 23 H 3.078742 1.761175 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.269887 -0.259171 0.016640 2 8 0 -1.976561 0.376285 0.015696 3 6 0 -0.902275 -0.460401 -0.038450 4 6 0 0.344553 0.291050 -0.028216 5 6 0 1.516778 -0.387097 -0.063646 6 7 0 2.769647 0.124742 -0.114909 7 6 0 3.914010 -0.723558 0.172492 8 1 0 3.649207 -1.765253 -0.003412 9 1 0 4.748907 -0.463908 -0.482391 10 1 0 4.247683 -0.623151 1.213138 11 6 0 2.976103 1.559098 -0.046278 12 1 0 2.316883 2.066568 -0.752262 13 1 0 2.779065 1.956039 0.957904 14 1 0 4.007439 1.787358 -0.314300 15 1 0 1.464465 -1.470810 -0.071683 16 1 0 0.282293 1.368487 0.013778 17 8 0 -1.021227 -1.670333 -0.083577 18 6 0 -4.318409 0.831680 0.075199 19 1 0 -5.315924 0.385904 0.077641 20 1 0 -4.209229 1.431860 0.980606 21 1 0 -4.241941 1.495273 -0.788337 22 1 0 -3.365800 -0.867808 -0.884734 23 1 0 -3.333511 -0.930974 0.875012 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9031563 0.4822786 0.4346325 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9617929470 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 348 RedAO= T EigKep= 4.38D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -479.925245392 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0041 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14573 -19.08185 -14.35805 -10.27724 -10.21791 Alpha occ. eigenvalues -- -10.21776 -10.21448 -10.21358 -10.15952 -10.15491 Alpha occ. eigenvalues -- -1.08197 -0.99427 -0.97292 -0.78920 -0.76175 Alpha occ. eigenvalues -- -0.74513 -0.69737 -0.63593 -0.58194 -0.55022 Alpha occ. eigenvalues -- -0.53081 -0.49471 -0.48685 -0.47972 -0.46867 Alpha occ. eigenvalues -- -0.44851 -0.42392 -0.42060 -0.41092 -0.40502 Alpha occ. eigenvalues -- -0.39738 -0.38445 -0.38096 -0.35675 -0.34145 Alpha occ. eigenvalues -- -0.32527 -0.28731 -0.26130 -0.21495 Alpha virt. eigenvalues -- -0.02267 -0.00644 0.01322 0.01716 0.03081 Alpha virt. eigenvalues -- 0.03285 0.03679 0.04246 0.04670 0.04989 Alpha virt. eigenvalues -- 0.05799 0.05985 0.07633 0.07938 0.08447 Alpha virt. eigenvalues -- 0.08637 0.08849 0.10005 0.10197 0.10881 Alpha virt. eigenvalues -- 0.11584 0.12201 0.12837 0.13592 0.14053 Alpha virt. eigenvalues -- 0.15585 0.15815 0.16668 0.17078 0.17896 Alpha virt. eigenvalues -- 0.18270 0.18753 0.19766 0.20660 0.20698 Alpha virt. eigenvalues -- 0.21077 0.21472 0.21691 0.21914 0.23073 Alpha virt. eigenvalues -- 0.23676 0.24040 0.24436 0.24521 0.25500 Alpha virt. eigenvalues -- 0.26185 0.26754 0.28075 0.28673 0.29121 Alpha virt. eigenvalues -- 0.29756 0.30363 0.31187 0.31341 0.31784 Alpha virt. eigenvalues -- 0.32869 0.35022 0.36027 0.37160 0.38389 Alpha virt. eigenvalues -- 0.39301 0.40463 0.40968 0.41943 0.42813 Alpha virt. eigenvalues -- 0.45348 0.45451 0.47117 0.48012 0.49242 Alpha virt. eigenvalues -- 0.50138 0.50551 0.52413 0.53302 0.54909 Alpha virt. eigenvalues -- 0.56076 0.56417 0.57085 0.57951 0.58044 Alpha virt. eigenvalues -- 0.58878 0.59882 0.60602 0.61484 0.62484 Alpha virt. eigenvalues -- 0.63016 0.64308 0.64753 0.65475 0.65922 Alpha virt. eigenvalues -- 0.67493 0.68035 0.69573 0.70487 0.70762 Alpha virt. eigenvalues -- 0.71823 0.73489 0.73894 0.74999 0.75256 Alpha virt. eigenvalues -- 0.77585 0.78115 0.79193 0.81920 0.83883 Alpha virt. eigenvalues -- 0.84818 0.86209 0.87333 0.88372 0.91442 Alpha virt. eigenvalues -- 0.91880 0.93481 0.93900 0.94613 0.95769 Alpha virt. eigenvalues -- 0.98027 1.00141 1.01264 1.03647 1.05764 Alpha virt. eigenvalues -- 1.07478 1.09374 1.10809 1.11189 1.12362 Alpha virt. eigenvalues -- 1.13451 1.14714 1.16250 1.16839 1.17582 Alpha virt. eigenvalues -- 1.19628 1.20145 1.21220 1.21757 1.24046 Alpha virt. eigenvalues -- 1.24788 1.26555 1.27861 1.29363 1.32025 Alpha virt. eigenvalues -- 1.32843 1.33433 1.38831 1.41471 1.43376 Alpha virt. eigenvalues -- 1.45326 1.46112 1.46821 1.47921 1.49470 Alpha virt. eigenvalues -- 1.53052 1.56425 1.57067 1.57101 1.60777 Alpha virt. eigenvalues -- 1.61365 1.66148 1.71360 1.72718 1.73519 Alpha virt. eigenvalues -- 1.75191 1.76387 1.77843 1.78028 1.80724 Alpha virt. eigenvalues -- 1.81269 1.83066 1.85495 1.86280 1.87372 Alpha virt. eigenvalues -- 1.90784 1.92066 1.93013 1.96421 2.03094 Alpha virt. eigenvalues -- 2.04188 2.06425 2.14019 2.14680 2.16268 Alpha virt. eigenvalues -- 2.17207 2.19320 2.20528 2.21980 2.22764 Alpha virt. eigenvalues -- 2.23461 2.25599 2.28715 2.31143 2.32385 Alpha virt. eigenvalues -- 2.32548 2.33031 2.35719 2.38390 2.39153 Alpha virt. eigenvalues -- 2.39781 2.41260 2.45671 2.47970 2.50215 Alpha virt. eigenvalues -- 2.50720 2.52687 2.57970 2.65275 2.67119 Alpha virt. eigenvalues -- 2.67466 2.68677 2.69252 2.70077 2.72407 Alpha virt. eigenvalues -- 2.75164 2.76604 2.77795 2.79811 2.81891 Alpha virt. eigenvalues -- 2.84174 2.86838 2.88094 2.90536 2.92257 Alpha virt. eigenvalues -- 2.97701 3.00159 3.11233 3.12583 3.16852 Alpha virt. eigenvalues -- 3.17984 3.19453 3.20772 3.21363 3.23058 Alpha virt. eigenvalues -- 3.25167 3.28854 3.30868 3.31988 3.32862 Alpha virt. eigenvalues -- 3.35903 3.36905 3.39155 3.40282 3.40750 Alpha virt. eigenvalues -- 3.41787 3.44039 3.45010 3.48108 3.49491 Alpha virt. eigenvalues -- 3.51401 3.53011 3.55731 3.56699 3.59520 Alpha virt. eigenvalues -- 3.62101 3.62718 3.64371 3.67186 3.68767 Alpha virt. eigenvalues -- 3.72555 3.74197 3.75369 3.78300 3.81991 Alpha virt. eigenvalues -- 3.90582 3.96499 3.96694 4.02720 4.07519 Alpha virt. eigenvalues -- 4.11577 4.16681 4.20896 4.21560 4.23788 Alpha virt. eigenvalues -- 4.23858 4.24133 4.25757 4.47449 4.51387 Alpha virt. eigenvalues -- 4.80631 5.01116 5.02632 5.09441 5.10132 Alpha virt. eigenvalues -- 5.16766 5.19661 5.32617 5.39318 5.47586 Alpha virt. eigenvalues -- 5.56888 5.73692 5.85484 6.13113 6.80126 Alpha virt. eigenvalues -- 6.93052 6.96992 7.02714 7.07925 7.14300 Alpha virt. eigenvalues -- 7.25819 7.29992 7.48227 7.53740 23.87615 Alpha virt. eigenvalues -- 23.93835 24.01104 24.03240 24.07023 24.09024 Alpha virt. eigenvalues -- 24.21437 35.57737 50.03315 50.06381 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14573 -19.08185 -14.35805 -10.27724 -10.21791 1 1 C 1S 0.00002 0.00001 0.00000 -0.00006 -0.00008 2 2S -0.00010 -0.00003 -0.00001 0.00001 -0.00006 3 2PX -0.00010 0.00000 0.00003 -0.00001 -0.00001 4 2PY -0.00001 -0.00001 -0.00002 -0.00010 -0.00000 5 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 6 3S -0.00036 0.00020 0.00020 -0.00069 -0.00009 7 3PX 0.00129 0.00014 -0.00014 -0.00026 0.00003 8 3PY 0.00037 -0.00003 0.00008 0.00037 0.00000 9 3PZ -0.00001 -0.00000 0.00000 0.00002 -0.00000 10 4S 0.01247 0.00216 -0.00271 0.00120 0.00057 11 4PX 0.00447 0.00016 -0.00032 0.00025 0.00061 12 4PY 0.00264 0.00031 -0.00074 -0.00130 -0.00022 13 4PZ -0.00001 0.00003 -0.00002 -0.00007 -0.00003 14 5S 0.00803 0.00311 -0.00165 0.01911 -0.00229 15 5PX -0.00263 0.00031 0.00162 0.00121 0.00161 16 5PY 0.00255 0.00036 -0.00116 0.00451 -0.00122 17 5PZ 0.00012 0.00002 -0.00004 0.00015 -0.00015 18 6D 0 -0.00005 0.00003 0.00000 0.00008 0.00000 19 6D+1 -0.00000 0.00000 0.00000 0.00001 -0.00000 20 6D-1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 21 6D+2 0.00005 0.00003 -0.00001 -0.00015 -0.00001 22 6D-2 0.00004 -0.00001 0.00002 0.00010 -0.00000 23 7D 0 -0.00035 0.00014 0.00000 -0.00066 -0.00000 24 7D+1 -0.00000 0.00001 -0.00001 -0.00006 0.00001 25 7D-1 -0.00002 -0.00000 0.00002 0.00003 -0.00002 26 7D+2 0.00075 -0.00020 -0.00007 0.00078 0.00006 27 7D-2 0.00067 0.00014 -0.00005 -0.00064 0.00006 28 2 O 1S 0.55133 0.00005 0.00000 -0.00003 -0.00000 29 2S 0.46961 0.00005 0.00002 -0.00011 0.00000 30 2PX -0.00013 0.00006 0.00002 0.00017 0.00000 31 2PY -0.00119 -0.00005 -0.00000 -0.00014 -0.00000 32 2PZ -0.00004 -0.00000 -0.00000 -0.00001 0.00000 33 3S 0.01542 0.00002 -0.00016 0.00119 -0.00003 34 3PX 0.00018 -0.00033 -0.00008 0.00007 -0.00002 35 3PY -0.00001 0.00018 0.00002 -0.00001 0.00002 36 3PZ -0.00001 0.00001 0.00000 -0.00000 -0.00000 37 4S -0.02188 -0.00084 0.00149 -0.00263 0.00012 38 4PX -0.00070 0.00097 -0.00013 -0.00248 0.00050 39 4PY 0.00554 0.00195 -0.00069 0.00149 -0.00018 40 4PZ 0.00023 0.00006 -0.00002 0.00010 -0.00004 41 5S -0.00893 0.00047 0.00227 0.01020 0.00057 42 5PX -0.00044 0.00116 -0.00351 0.00707 0.00145 43 5PY 0.00402 -0.00011 -0.00109 -0.00346 0.00033 44 5PZ 0.00017 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-0.05463 152 5PZ -0.02974 153 6D 0 0.00064 154 6D+1 0.00082 155 6D-1 0.00060 156 6D+2 0.00251 157 6D-2 0.00239 158 7D 0 0.00489 159 7D+1 0.01686 160 7D-1 0.01324 161 7D+2 0.02471 162 7D-2 0.02443 163 7 C 1S 1.10323 164 2S 0.88532 165 2PX 0.20504 166 2PY 0.21810 167 2PZ 0.22897 168 3S 0.75136 169 3PX 0.46952 170 3PY 0.48358 171 3PZ 0.50458 172 4S 0.44537 173 4PX 0.24005 174 4PY 0.27421 175 4PZ 0.31230 176 5S 0.08460 177 5PX -0.01318 178 5PY 0.01112 179 5PZ 0.01816 180 6D 0 0.00390 181 6D+1 0.00445 182 6D-1 0.00110 183 6D+2 0.00309 184 6D-2 0.00403 185 7D 0 0.01243 186 7D+1 0.02314 187 7D-1 0.00871 188 7D+2 0.01393 189 7D-2 0.01188 190 8 H 1S 0.28056 191 2S 0.49283 192 3S 0.07781 193 4PX 0.00408 194 4PY 0.01500 195 4PZ 0.00531 196 9 H 1S 0.28116 197 2S 0.49539 198 3S 0.07651 199 4PX 0.01052 200 4PY 0.00449 201 4PZ 0.00851 202 10 H 1S 0.27978 203 2S 0.49553 204 3S 0.07443 205 4PX 0.00484 206 4PY 0.00407 207 4PZ 0.01431 208 11 C 1S 1.10321 209 2S 0.88530 210 2PX 0.23371 211 2PY 0.18942 212 2PZ 0.23125 213 3S 0.74947 214 3PX 0.50741 215 3PY 0.44478 216 3PZ 0.50779 217 4S 0.44313 218 4PX 0.32100 219 4PY 0.18547 220 4PZ 0.32403 221 5S 0.06457 222 5PX 0.00958 223 5PY 0.00201 224 5PZ 0.02202 225 6D 0 0.00330 226 6D+1 0.00186 227 6D-1 0.00404 228 6D+2 0.00513 229 6D-2 0.00206 230 7D 0 0.00810 231 7D+1 0.00241 232 7D-1 0.03151 233 7D+2 0.01327 234 7D-2 0.01373 235 12 H 1S 0.27991 236 2S 0.48927 237 3S 0.07315 238 4PX 0.00875 239 4PY 0.00579 240 4PZ 0.00942 241 13 H 1S 0.27871 242 2S 0.49215 243 3S 0.07405 244 4PX 0.00503 245 4PY 0.00477 246 4PZ 0.01354 247 14 H 1S 0.28115 248 2S 0.49536 249 3S 0.07942 250 4PX 0.01432 251 4PY 0.00400 252 4PZ 0.00580 253 15 H 1S 0.27868 254 2S 0.49872 255 3S 0.07928 256 4PX 0.00373 257 4PY 0.01843 258 4PZ 0.00510 259 16 H 1S 0.27910 260 2S 0.52621 261 3S 0.09064 262 4PX 0.00373 263 4PY 0.01764 264 4PZ 0.00779 265 17 O 1S 1.08392 266 2S 0.90900 267 2PX 0.37486 268 2PY 0.30378 269 2PZ 0.29561 270 3S 1.00561 271 3PX 0.75404 272 3PY 0.63909 273 3PZ 0.62115 274 4S 0.91598 275 4PX 0.60908 276 4PY 0.34198 277 4PZ 0.51654 278 5S 0.05654 279 5PX 0.03040 280 5PY 0.00221 281 5PZ 0.02200 282 6D 0 0.00049 283 6D+1 0.00001 284 6D-1 0.00069 285 6D+2 0.00152 286 6D-2 0.00059 287 7D 0 0.00189 288 7D+1 0.00020 289 7D-1 0.01205 290 7D+2 0.00596 291 7D-2 0.00761 292 18 C 1S 1.10313 293 2S 0.88548 294 2PX 0.21865 295 2PY 0.21794 296 2PZ 0.22526 297 3S 0.74533 298 3PX 0.49242 299 3PY 0.49292 300 3PZ 0.49412 301 4S 0.44861 302 4PX 0.29089 303 4PY 0.28009 304 4PZ 0.31701 305 5S 0.20599 306 5PX 0.00848 307 5PY 0.00115 308 5PZ 0.01769 309 6D 0 0.00265 310 6D+1 0.00036 311 6D-1 0.00415 312 6D+2 0.00174 313 6D-2 0.00339 314 7D 0 0.00344 315 7D+1 0.00387 316 7D-1 0.01487 317 7D+2 0.00458 318 7D-2 0.00932 319 19 H 1S 0.27902 320 2S 0.49514 321 3S 0.07876 322 4PX 0.01365 323 4PY 0.00595 324 4PZ 0.00503 325 20 H 1S 0.27964 326 2S 0.49697 327 3S 0.07908 328 4PX 0.00466 329 4PY 0.00809 330 4PZ 0.01172 331 21 H 1S 0.27964 332 2S 0.49693 333 3S 0.07912 334 4PX 0.00463 335 4PY 0.00880 336 4PZ 0.01104 337 22 H 1S 0.28285 338 2S 0.49538 339 3S 0.07494 340 4PX 0.00311 341 4PY 0.00875 342 4PZ 0.01193 343 23 H 1S 0.28287 344 2S 0.49565 345 3S 0.07509 346 4PX 0.00305 347 4PY 0.00956 348 4PZ 0.01117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.276787 0.125982 0.064644 -0.367015 -0.047369 0.000493 2 O 0.125982 8.420507 0.162511 -0.108040 0.040154 -0.000632 3 C 0.064644 0.162511 6.766537 -1.610086 -0.066063 -0.024441 4 C -0.367015 -0.108040 -1.610086 7.607032 0.164002 -0.136716 5 C -0.047369 0.040154 -0.066063 0.164002 5.513045 0.329447 6 N 0.000493 -0.000632 -0.024441 -0.136716 0.329447 6.474233 7 C 0.000626 0.000929 0.031382 -0.059887 -0.117428 0.337443 8 H -0.000012 0.000002 0.000616 0.007085 0.014128 -0.055191 9 H -0.000012 -0.000002 -0.000991 -0.006624 0.000389 -0.055936 10 H -0.000008 -0.000009 -0.003666 0.019018 -0.028116 -0.031927 11 C -0.005963 -0.001087 -0.117992 0.114020 -0.111642 0.334654 12 H 0.000180 -0.000150 0.004181 0.011209 -0.014200 -0.048565 13 H -0.000049 -0.000055 -0.004288 0.027453 -0.018772 -0.039704 14 H 0.000013 0.000022 0.003400 -0.005382 0.008000 -0.041865 15 H 0.002401 0.000630 0.016347 0.014823 0.379326 -0.078797 16 H 0.009547 0.009969 0.051988 0.372584 -0.092621 -0.008571 17 O -0.084172 -0.074883 0.389804 0.013467 -0.021207 0.004111 18 C 0.081083 -0.054282 0.076563 -0.014135 0.012639 -0.000211 19 H -0.057284 0.011468 0.004945 0.002831 -0.000010 0.000000 20 H -0.030219 -0.001361 -0.005122 -0.000722 -0.000762 0.000000 21 H -0.029487 -0.001340 -0.005470 0.001234 -0.000782 -0.000002 22 H 0.438010 -0.039112 -0.017946 0.013644 -0.003256 -0.000016 23 H 0.434793 -0.038710 -0.019328 0.019830 -0.005136 -0.000032 7 8 9 10 11 12 1 C 0.000626 -0.000012 -0.000012 -0.000008 -0.005963 0.000180 2 O 0.000929 0.000002 -0.000002 -0.000009 -0.001087 -0.000150 3 C 0.031382 0.000616 -0.000991 -0.003666 -0.117992 0.004181 4 C -0.059887 0.007085 -0.006624 0.019018 0.114020 0.011209 5 C -0.117428 0.014128 0.000389 -0.028116 -0.111642 -0.014200 6 N 0.337443 -0.055191 -0.055936 -0.031927 0.334654 -0.048565 7 C 4.949727 0.401467 0.433242 0.405983 -0.066246 0.003729 8 H 0.401467 0.550245 -0.019115 -0.032268 0.001426 -0.000266 9 H 0.433242 -0.019115 0.578370 -0.051937 -0.006267 0.001457 10 H 0.405983 -0.032268 -0.051937 0.585793 0.007115 -0.001325 11 C -0.066246 0.001426 -0.006267 0.007115 4.940319 0.414974 12 H 0.003729 -0.000266 0.001457 -0.001325 0.414974 0.559719 13 H -0.008648 -0.000687 -0.002352 0.007532 0.420401 -0.044452 14 H 0.010389 0.000717 0.005986 -0.003351 0.392649 -0.019334 15 H -0.015777 0.007593 0.000349 0.000095 0.003717 0.000026 16 H -0.000150 0.000065 0.000020 0.000031 -0.008794 -0.000893 17 O 0.002345 -0.000196 -0.000006 -0.000010 -0.002484 -0.000034 18 C -0.000077 -0.000003 0.000000 0.000000 0.000658 0.000029 19 H -0.000001 0.000000 0.000000 0.000000 0.000005 -0.000000 20 H -0.000001 0.000000 0.000000 -0.000000 -0.000006 0.000000 21 H -0.000002 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H -0.000006 0.000000 0.000000 -0.000000 0.000021 0.000001 23 H -0.000059 -0.000000 -0.000000 0.000000 0.000065 -0.000001 13 14 15 16 17 18 1 C -0.000049 0.000013 0.002401 0.009547 -0.084172 0.081083 2 O -0.000055 0.000022 0.000630 0.009969 -0.074883 -0.054282 3 C -0.004288 0.003400 0.016347 0.051988 0.389804 0.076563 4 C 0.027453 -0.005382 0.014823 0.372584 0.013467 -0.014135 5 C -0.018772 0.008000 0.379326 -0.092621 -0.021207 0.012639 6 N -0.039704 -0.041865 -0.078797 -0.008571 0.004111 -0.000211 7 C -0.008648 0.010389 -0.015777 -0.000150 0.002345 -0.000077 8 H -0.000687 0.000717 0.007593 0.000065 -0.000196 -0.000003 9 H -0.002352 0.005986 0.000349 0.000020 -0.000006 0.000000 10 H 0.007532 -0.003351 0.000095 0.000031 -0.000010 0.000000 11 C 0.420401 0.392649 0.003717 -0.008794 -0.002484 0.000658 12 H -0.044452 -0.019334 0.000026 -0.000893 -0.000034 0.000029 13 H 0.567368 -0.034769 -0.000319 -0.000419 -0.000026 0.000030 14 H -0.034769 0.563547 -0.000146 0.000177 0.000008 -0.000004 15 H -0.000319 -0.000146 0.537091 0.007109 0.009634 -0.000189 16 H -0.000419 0.000177 0.007109 0.583570 0.003016 -0.001585 17 O -0.000026 0.000008 0.009634 0.003016 8.267882 0.006114 18 C 0.000030 -0.000004 -0.000189 -0.001585 0.006114 5.221532 19 H -0.000000 -0.000000 -0.000000 -0.000001 0.000488 0.415828 20 H -0.000000 0.000000 0.000000 -0.000001 -0.000190 0.416172 21 H 0.000000 0.000000 0.000000 -0.000000 -0.000187 0.413690 22 H -0.000000 0.000000 0.000016 0.000033 -0.000291 -0.040097 23 H 0.000001 -0.000000 0.000003 0.000037 -0.000386 -0.040241 19 20 21 22 23 1 C -0.057284 -0.030219 -0.029487 0.438010 0.434793 2 O 0.011468 -0.001361 -0.001340 -0.039112 -0.038710 3 C 0.004945 -0.005122 -0.005470 -0.017946 -0.019328 4 C 0.002831 -0.000722 0.001234 0.013644 0.019830 5 C -0.000010 -0.000762 -0.000782 -0.003256 -0.005136 6 N 0.000000 0.000000 -0.000002 -0.000016 -0.000032 7 C -0.000001 -0.000001 -0.000002 -0.000006 -0.000059 8 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 9 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 11 C 0.000005 -0.000006 -0.000000 0.000021 0.000065 12 H -0.000000 0.000000 -0.000000 0.000001 -0.000001 13 H -0.000000 -0.000000 0.000000 -0.000000 0.000001 14 H -0.000000 0.000000 0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 0.000016 0.000003 16 H -0.000001 -0.000001 -0.000000 0.000033 0.000037 17 O 0.000488 -0.000190 -0.000187 -0.000291 -0.000386 18 C 0.415828 0.416172 0.413690 -0.040097 -0.040241 19 H 0.562463 -0.028176 -0.028173 -0.003395 -0.003433 20 H -0.028176 0.564297 -0.033052 0.007149 -0.007852 21 H -0.028173 -0.033052 0.564401 -0.007804 0.007135 22 H -0.003395 0.007149 -0.007804 0.574809 -0.044790 23 H -0.003433 -0.007852 0.007135 -0.044790 0.575498 Mulliken charges: 1 1 C 0.187031 2 O -0.452510 3 C 0.302476 4 C -0.079627 5 C 0.066235 6 N 0.042223 7 C -0.308984 8 H 0.124397 9 H 0.123427 10 H 0.127050 11 C -0.309542 12 H 0.133714 13 H 0.131756 14 H 0.119944 15 H 0.116066 16 H 0.074889 17 O -0.512796 18 C -0.493514 19 H 0.122446 20 H 0.119846 21 H 0.119839 22 H 0.123030 23 H 0.122605 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.432666 2 O -0.452510 3 C 0.302476 4 C -0.004738 5 C 0.182302 6 N 0.042223 7 C 0.065890 11 C 0.075872 17 O -0.512796 18 C -0.131384 Electronic spatial extent (au): = 2576.6347 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2968 Y= 1.9855 Z= 0.2720 Tot= 3.8581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9284 YY= -64.8686 ZZ= -63.0367 XY= -0.8973 XZ= 0.3871 YZ= -0.5500 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.0161 YY= -7.9240 ZZ= -6.0921 XY= -0.8973 XZ= 0.3871 YZ= -0.5500 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.5054 YYY= 9.0411 ZZZ= 0.6175 XYY= 15.0621 XXY= -3.6613 XXZ= 0.7689 XZZ= -4.3825 YZZ= -0.9264 YYZ= -0.3231 XYZ= -0.3275 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2674.5825 YYYY= -422.6263 ZZZZ= -98.0721 XXXY= 23.0244 XXXZ= -5.0958 YYYX= -8.4071 YYYZ= -1.7508 ZZZX= 2.9456 ZZZY= 0.5487 XXYY= -549.8061 XXZZ= -511.3224 YYZZ= -83.3861 XXYZ= -4.0563 YYXZ= -2.6940 ZZXY= 2.3975 N-N= 5.249617929470D+02 E-N=-2.169997479430D+03 KE= 4.779595601889D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.145731 29.126863 2 O -19.081854 29.126927 3 O -14.358048 22.051672 4 O -10.277238 15.958066 5 O -10.217915 15.956104 6 O -10.217755 15.953185 7 O -10.214484 15.955735 8 O -10.213580 15.959043 9 O -10.159517 15.954633 10 O -10.154914 15.950920 11 O -1.081973 2.496935 12 O -0.994267 2.812498 13 O -0.972922 1.876053 14 O -0.789196 1.623752 15 O -0.761754 1.538174 16 O -0.745127 1.434639 17 O -0.697374 1.593974 18 O -0.635931 1.629072 19 O -0.581937 1.537801 20 O -0.550221 1.626416 21 O -0.530813 1.232101 22 O -0.494706 1.486302 23 O -0.486846 1.047946 24 O -0.479720 1.181443 25 O -0.468673 1.737129 26 O -0.448509 2.024749 27 O -0.423916 1.052644 28 O -0.420601 1.299299 29 O -0.410919 1.356902 30 O -0.405017 1.169655 31 O -0.397379 1.381629 32 O -0.384454 1.551490 33 O -0.380955 1.461593 34 O -0.356753 1.240606 35 O -0.341449 1.998845 36 O -0.325270 1.392681 37 O -0.287308 2.203321 38 O -0.261301 2.422842 39 O -0.214954 1.576140 40 V -0.022673 1.558857 41 V -0.006436 0.413810 42 V 0.013218 0.327482 43 V 0.017159 0.324212 44 V 0.030808 0.304870 45 V 0.032847 0.301721 46 V 0.036793 0.358616 47 V 0.042458 0.350971 48 V 0.046702 0.373802 49 V 0.049892 0.273458 50 V 0.057995 0.367963 51 V 0.059855 0.468691 52 V 0.076328 0.371826 53 V 0.079377 0.316065 54 V 0.084474 0.306588 55 V 0.086371 0.614544 56 V 0.088485 0.822555 57 V 0.100054 0.408291 58 V 0.101972 0.380028 59 V 0.108813 0.363409 60 V 0.115837 0.510832 61 V 0.122014 0.517656 62 V 0.128368 0.580948 63 V 0.135924 0.929126 64 V 0.140535 0.936674 65 V 0.155851 0.832399 66 V 0.158145 0.656361 67 V 0.166681 0.562287 68 V 0.170778 0.809817 69 V 0.178956 0.699090 70 V 0.182702 0.753513 71 V 0.187534 1.099327 72 V 0.197663 0.765521 73 V 0.206598 1.088015 74 V 0.206980 0.845432 75 V 0.210769 0.893097 76 V 0.214722 0.823040 77 V 0.216912 0.897787 78 V 0.219145 0.774429 79 V 0.230731 0.988247 80 V 0.236761 0.925176 81 V 0.240402 0.953491 82 V 0.244359 0.790407 83 V 0.245213 0.952611 84 V 0.254998 0.863155 85 V 0.261846 0.933528 86 V 0.267543 1.009192 87 V 0.280748 1.153709 88 V 0.286733 0.720710 89 V 0.291209 1.028696 90 V 0.297558 0.828985 91 V 0.303635 0.707559 92 V 0.311870 0.758983 93 V 0.313411 1.174598 94 V 0.317844 0.806236 95 V 0.328692 1.056605 96 V 0.350221 1.160083 97 V 0.360267 1.135445 98 V 0.371595 1.118570 99 V 0.383886 1.157235 100 V 0.393010 1.465764 101 V 0.404627 0.884023 102 V 0.409677 0.970788 103 V 0.419432 1.202139 104 V 0.428130 1.282499 105 V 0.453482 1.249458 106 V 0.454508 1.406839 107 V 0.471173 1.160201 108 V 0.480117 1.308896 109 V 0.492420 1.581438 110 V 0.501380 1.142705 111 V 0.505512 1.208637 112 V 0.524125 1.416187 113 V 0.533020 1.568512 114 V 0.549085 1.951508 115 V 0.560759 1.549514 116 V 0.564167 1.467619 117 V 0.570847 1.550709 118 V 0.579514 1.668514 119 V 0.580441 1.704168 120 V 0.588777 1.674935 121 V 0.598818 1.510447 122 V 0.606015 1.667719 123 V 0.614836 1.533256 124 V 0.624836 1.511349 125 V 0.630159 1.821676 126 V 0.643076 1.527675 127 V 0.647525 1.670298 128 V 0.654750 1.639581 129 V 0.659218 1.735125 130 V 0.674930 1.738534 131 V 0.680345 1.601286 132 V 0.695733 1.781887 133 V 0.704872 1.793888 134 V 0.707617 1.959613 135 V 0.718229 1.873867 136 V 0.734891 1.927883 137 V 0.738937 1.708777 138 V 0.749991 1.785012 139 V 0.752562 1.717723 140 V 0.775847 1.794503 141 V 0.781152 1.909288 142 V 0.791933 1.605512 143 V 0.819196 1.604579 144 V 0.838829 1.859989 145 V 0.848183 1.902984 146 V 0.862095 1.896568 147 V 0.873333 2.070464 148 V 0.883722 1.749581 149 V 0.914424 1.757063 150 V 0.918796 1.776613 151 V 0.934814 1.630568 152 V 0.938997 1.604403 153 V 0.946126 1.753492 154 V 0.957693 1.716284 155 V 0.980271 1.871872 156 V 1.001413 1.633632 157 V 1.012636 1.825020 158 V 1.036468 1.742890 159 V 1.057637 1.761263 160 V 1.074783 1.851228 161 V 1.093739 1.941390 162 V 1.108091 2.032043 163 V 1.111890 2.081891 164 V 1.123616 1.978613 165 V 1.134509 2.020169 166 V 1.147137 2.248050 167 V 1.162505 1.978822 168 V 1.168390 2.101548 169 V 1.175816 2.233963 170 V 1.196276 2.229245 171 V 1.201455 2.215305 172 V 1.212197 2.092315 173 V 1.217566 1.982139 174 V 1.240456 2.401975 175 V 1.247877 2.084149 176 V 1.265551 2.129971 177 V 1.278612 2.158826 178 V 1.293627 2.372441 179 V 1.320254 2.459466 180 V 1.328433 2.462164 181 V 1.334328 2.477557 182 V 1.388307 2.475697 183 V 1.414707 2.531776 184 V 1.433760 2.374402 185 V 1.453258 2.345019 186 V 1.461123 2.095847 187 V 1.468207 2.548087 188 V 1.479208 2.325537 189 V 1.494695 2.815922 190 V 1.530521 2.410197 191 V 1.564254 2.838723 192 V 1.570675 2.668100 193 V 1.571007 2.651216 194 V 1.607773 2.529938 195 V 1.613653 3.198202 196 V 1.661481 3.216400 197 V 1.713596 2.801677 198 V 1.727176 2.472847 199 V 1.735188 2.964919 200 V 1.751910 2.549320 201 V 1.763872 3.031451 202 V 1.778427 2.780892 203 V 1.780280 2.990993 204 V 1.807236 3.085166 205 V 1.812688 2.628771 206 V 1.830664 2.833817 207 V 1.854953 3.068679 208 V 1.862796 2.960927 209 V 1.873724 2.674186 210 V 1.907842 2.821845 211 V 1.920656 2.825064 212 V 1.930129 2.829936 213 V 1.964208 3.038672 214 V 2.030937 3.154185 215 V 2.041876 3.321432 216 V 2.064248 3.020332 217 V 2.140189 3.333903 218 V 2.146801 3.749559 219 V 2.162680 3.796353 220 V 2.172066 3.818120 221 V 2.193200 3.792683 222 V 2.205285 3.453440 223 V 2.219800 3.799258 224 V 2.227642 4.028880 225 V 2.234607 3.793740 226 V 2.255989 3.747115 227 V 2.287153 3.938834 228 V 2.311431 3.790598 229 V 2.323849 4.076949 230 V 2.325478 3.727124 231 V 2.330311 4.100757 232 V 2.357195 3.468875 233 V 2.383902 3.906571 234 V 2.391530 3.615465 235 V 2.397806 3.300599 236 V 2.412602 4.013580 237 V 2.456711 3.443080 238 V 2.479705 3.712317 239 V 2.502154 3.279845 240 V 2.507202 3.604963 241 V 2.526875 3.919539 242 V 2.579701 4.082004 243 V 2.652755 4.056835 244 V 2.671190 4.095073 245 V 2.674664 4.091414 246 V 2.686771 4.214427 247 V 2.692519 4.309341 248 V 2.700769 4.073006 249 V 2.724072 4.171692 250 V 2.751641 4.649590 251 V 2.766039 4.270468 252 V 2.777954 4.542293 253 V 2.798106 5.242808 254 V 2.818908 4.580030 255 V 2.841739 4.382969 256 V 2.868380 4.972917 257 V 2.880939 5.531861 258 V 2.905356 5.049123 259 V 2.922566 4.964138 260 V 2.977015 6.021065 261 V 3.001592 4.994310 262 V 3.112325 5.672828 263 V 3.125830 5.638815 264 V 3.168520 5.169524 265 V 3.179845 5.394085 266 V 3.194534 5.932135 267 V 3.207724 5.846823 268 V 3.213627 5.811721 269 V 3.230582 5.630819 270 V 3.251674 5.977020 271 V 3.288542 5.866533 272 V 3.308682 5.791492 273 V 3.319879 5.760479 274 V 3.328623 6.082450 275 V 3.359030 5.419037 276 V 3.369050 5.422122 277 V 3.391551 5.607909 278 V 3.402823 5.411080 279 V 3.407498 5.585095 280 V 3.417870 5.184556 281 V 3.440391 5.887991 282 V 3.450104 5.195802 283 V 3.481080 5.474676 284 V 3.494910 5.822460 285 V 3.514007 5.621582 286 V 3.530113 6.268394 287 V 3.557307 5.876244 288 V 3.566987 5.803722 289 V 3.595201 5.991535 290 V 3.621010 5.972714 291 V 3.627180 5.389022 292 V 3.643711 6.069412 293 V 3.671859 5.795619 294 V 3.687673 6.056385 295 V 3.725554 6.244387 296 V 3.741968 5.994038 297 V 3.753688 5.960414 298 V 3.782996 6.520968 299 V 3.819907 6.825830 300 V 3.905817 6.604771 301 V 3.964987 6.515929 302 V 3.966940 7.433704 303 V 4.027201 6.659522 304 V 4.075193 6.683963 305 V 4.115771 6.394684 306 V 4.166810 6.189804 307 V 4.208964 6.493719 308 V 4.215603 6.195612 309 V 4.237876 6.350002 310 V 4.238584 6.373236 311 V 4.241327 6.396274 312 V 4.257574 6.408965 313 V 4.474488 7.192573 314 V 4.513873 7.177686 315 V 4.806312 7.869341 316 V 5.011164 9.219051 317 V 5.026319 11.741844 318 V 5.094407 11.323787 319 V 5.101323 8.475849 320 V 5.167658 7.796274 321 V 5.196608 7.709479 322 V 5.326169 11.634128 323 V 5.393184 10.034512 324 V 5.475858 11.055587 325 V 5.568875 8.259265 326 V 5.736921 8.359373 327 V 5.854837 12.079923 328 V 6.131134 12.269418 329 V 6.801255 10.186861 330 V 6.930517 10.330642 331 V 6.969916 10.382936 332 V 7.027136 10.426424 333 V 7.079252 10.500259 334 V 7.143004 10.524375 335 V 7.258187 10.669011 336 V 7.299918 10.711551 337 V 7.482270 10.898688 338 V 7.537402 11.015731 339 V 23.876152 60.340394 340 V 23.938353 60.322130 341 V 24.011037 60.403320 342 V 24.032400 60.409706 343 V 24.070229 60.422211 344 V 24.090245 60.403913 345 V 24.214367 60.504037 346 V 35.577366 89.014748 347 V 50.033154 123.691181 348 V 50.063812 123.678754 Total kinetic energy from orbitals= 4.779595601889D+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: C7H13O2N ethyl (E)-3-(dimethylamino)acrylate C1 Storage needed: 365270 in NPA, 486016 in NBO (********** available) GSVD: LWork= 50424 too small for GESVD, short by 89262 words or 89262 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99922 -10.08839 2 C 1 S Val( 2S) 1.02013 -0.24063 3 C 1 S Ryd( 3S) 0.00439 0.95969 4 C 1 S Ryd( 4S) 0.00017 1.54634 5 C 1 S Ryd( 5S) 0.00000 22.61796 6 C 1 px Val( 2p) 0.75674 -0.06263 7 C 1 px Ryd( 4p) 0.00225 0.82394 8 C 1 px Ryd( 3p) 0.00050 0.50975 9 C 1 px Ryd( 5p) 0.00018 2.72151 10 C 1 py Val( 2p) 1.04548 -0.08472 11 C 1 py Ryd( 4p) 0.00270 0.70993 12 C 1 py Ryd( 3p) 0.00029 0.57084 13 C 1 py Ryd( 5p) 0.00019 2.75586 14 C 1 pz Val( 2p) 1.19115 -0.08943 15 C 1 pz Ryd( 4p) 0.00181 0.68972 16 C 1 pz Ryd( 3p) 0.00043 0.53225 17 C 1 pz Ryd( 5p) 0.00011 2.77673 18 C 1 dxy Ryd( 3d) 0.00156 2.03567 19 C 1 dxy Ryd( 4d) 0.00020 3.24658 20 C 1 dxz Ryd( 3d) 0.00083 1.60823 21 C 1 dxz Ryd( 4d) 0.00014 2.59522 22 C 1 dyz Ryd( 3d) 0.00145 1.86596 23 C 1 dyz Ryd( 4d) 0.00018 3.02737 24 C 1 dx2y2 Ryd( 3d) 0.00146 1.78598 25 C 1 dx2y2 Ryd( 4d) 0.00019 3.02435 26 C 1 dz2 Ryd( 3d) 0.00172 1.89716 27 C 1 dz2 Ryd( 4d) 0.00011 3.06097 28 O 2 S Cor( 1S) 1.99972 -18.94279 29 O 2 S Val( 2S) 1.62854 -0.87206 30 O 2 S Ryd( 4S) 0.00342 1.24730 31 O 2 S Ryd( 3S) 0.00012 1.22147 32 O 2 S Ryd( 5S) 0.00000 49.44804 33 O 2 px Val( 2p) 1.38401 -0.30112 34 O 2 px Ryd( 4p) 0.00233 1.20033 35 O 2 px Ryd( 3p) 0.00085 1.19922 36 O 2 px Ryd( 5p) 0.00006 5.03250 37 O 2 py Val( 2p) 1.74106 -0.32605 38 O 2 py Ryd( 3p) 0.00339 0.67491 39 O 2 py Ryd( 4p) 0.00061 0.96320 40 O 2 py Ryd( 5p) 0.00008 5.06590 41 O 2 pz Val( 2p) 1.80699 -0.30621 42 O 2 pz Ryd( 3p) 0.00239 0.53815 43 O 2 pz Ryd( 4p) 0.00059 0.86037 44 O 2 pz Ryd( 5p) 0.00001 4.94054 45 O 2 dxy Ryd( 3d) 0.00137 2.75041 46 O 2 dxy Ryd( 4d) 0.00006 7.42742 47 O 2 dxz Ryd( 3d) 0.00036 2.07887 48 O 2 dxz Ryd( 4d) 0.00003 6.86799 49 O 2 dyz Ryd( 3d) 0.00148 2.05557 50 O 2 dyz Ryd( 4d) 0.00003 6.79570 51 O 2 dx2y2 Ryd( 3d) 0.00100 2.47437 52 O 2 dx2y2 Ryd( 4d) 0.00004 7.23537 53 O 2 dz2 Ryd( 3d) 0.00064 2.37137 54 O 2 dz2 Ryd( 4d) 0.00001 6.96704 55 C 3 S Cor( 1S) 1.99932 -10.15835 56 C 3 S Val( 2S) 0.76310 -0.10558 57 C 3 S Ryd( 3S) 0.00289 1.03273 58 C 3 S Ryd( 4S) 0.00013 3.06987 59 C 3 S Ryd( 5S) 0.00004 19.69686 60 C 3 px Val( 2p) 0.85502 -0.02627 61 C 3 px Ryd( 4p) 0.00601 1.47297 62 C 3 px Ryd( 3p) 0.00034 0.67377 63 C 3 px Ryd( 5p) 0.00020 2.32354 64 C 3 py Val( 2p) 0.77268 0.01579 65 C 3 py Ryd( 4p) 0.02086 1.20841 66 C 3 py Ryd( 3p) 0.00015 0.51827 67 C 3 py Ryd( 5p) 0.00017 2.53080 68 C 3 pz Val( 2p) 0.78572 -0.10410 69 C 3 pz Ryd( 4p) 0.00067 0.79042 70 C 3 pz Ryd( 3p) 0.00056 0.49326 71 C 3 pz Ryd( 5p) 0.00019 2.37684 72 C 3 dxy Ryd( 4d) 0.00282 3.32943 73 C 3 dxy Ryd( 3d) 0.00016 3.27793 74 C 3 dxz Ryd( 3d) 0.00160 2.38894 75 C 3 dxz Ryd( 4d) 0.00024 2.47031 76 C 3 dyz Ryd( 4d) 0.00193 2.69391 77 C 3 dyz Ryd( 3d) 0.00008 2.55649 78 C 3 dx2y2 Ryd( 3d) 0.00119 3.34623 79 C 3 dx2y2 Ryd( 4d) 0.00017 3.48773 80 C 3 dz2 Ryd( 3d) 0.00044 2.70153 81 C 3 dz2 Ryd( 4d) 0.00020 3.02267 82 C 4 S Cor( 1S) 1.99901 -10.01597 83 C 4 S Val( 2S) 0.97478 -0.17320 84 C 4 S Ryd( 4S) 0.00233 1.15185 85 C 4 S Ryd( 3S) 0.00015 0.86310 86 C 4 S Ryd( 5S) 0.00001 22.31500 87 C 4 px Val( 2p) 1.06543 -0.06291 88 C 4 px Ryd( 4p) 0.00459 1.15980 89 C 4 px Ryd( 3p) 0.00036 0.96762 90 C 4 px Ryd( 5p) 0.00021 2.97385 91 C 4 py Val( 2p) 1.17518 -0.05521 92 C 4 py Ryd( 4p) 0.00370 1.12707 93 C 4 py Ryd( 3p) 0.00023 0.77322 94 C 4 py Ryd( 5p) 0.00009 3.06210 95 C 4 pz Val( 2p) 1.20875 -0.11266 96 C 4 pz Ryd( 3p) 0.00368 0.51612 97 C 4 pz Ryd( 4p) 0.00026 0.55430 98 C 4 pz Ryd( 5p) 0.00001 2.68039 99 C 4 dxy Ryd( 3d) 0.00122 2.35674 100 C 4 dxy Ryd( 4d) 0.00025 3.65402 101 C 4 dxz Ryd( 3d) 0.00015 1.23849 102 C 4 dxz Ryd( 4d) 0.00014 3.16452 103 C 4 dyz Ryd( 3d) 0.00080 1.15105 104 C 4 dyz Ryd( 4d) 0.00009 3.08423 105 C 4 dx2y2 Ryd( 3d) 0.00073 1.87618 106 C 4 dx2y2 Ryd( 4d) 0.00060 3.65005 107 C 4 dz2 Ryd( 3d) 0.00166 1.76064 108 C 4 dz2 Ryd( 4d) 0.00006 3.42260 109 C 5 S Cor( 1S) 1.99911 -10.07255 110 C 5 S Val( 2S) 0.89838 -0.15753 111 C 5 S Ryd( 4S) 0.00245 1.16582 112 C 5 S Ryd( 3S) 0.00032 1.15084 113 C 5 S Ryd( 5S) 0.00002 20.89596 114 C 5 px Val( 2p) 0.91762 -0.02430 115 C 5 px Ryd( 4p) 0.00447 1.07801 116 C 5 px Ryd( 3p) 0.00027 0.61467 117 C 5 px Ryd( 5p) 0.00015 3.20658 118 C 5 py Val( 2p) 1.14349 -0.06618 119 C 5 py Ryd( 4p) 0.00592 1.06054 120 C 5 py Ryd( 3p) 0.00020 0.42075 121 C 5 py Ryd( 5p) 0.00009 3.31500 122 C 5 pz Val( 2p) 0.90367 -0.11963 123 C 5 pz Ryd( 4p) 0.00113 0.56908 124 C 5 pz Ryd( 3p) 0.00027 0.38386 125 C 5 pz Ryd( 5p) 0.00004 2.77122 126 C 5 dxy Ryd( 3d) 0.00120 2.56987 127 C 5 dxy Ryd( 4d) 0.00030 3.25685 128 C 5 dxz Ryd( 3d) 0.00116 1.96400 129 C 5 dxz Ryd( 4d) 0.00009 2.61956 130 C 5 dyz Ryd( 3d) 0.00020 1.83860 131 C 5 dyz Ryd( 4d) 0.00007 2.40522 132 C 5 dx2y2 Ryd( 3d) 0.00097 2.57965 133 C 5 dx2y2 Ryd( 4d) 0.00058 3.44313 134 C 5 dz2 Ryd( 3d) 0.00106 2.29630 135 C 5 dz2 Ryd( 4d) 0.00024 2.94844 136 N 6 S Cor( 1S) 1.99933 -14.19167 137 N 6 S Val( 2S) 1.19886 -0.52705 138 N 6 S Ryd( 4S) 0.00058 1.45717 139 N 6 S Ryd( 3S) 0.00036 1.41390 140 N 6 S Ryd( 5S) 0.00000 34.83615 141 N 6 px Val( 2p) 1.30196 -0.25885 142 N 6 px Ryd( 4p) 0.00128 1.27833 143 N 6 px Ryd( 3p) 0.00094 0.58814 144 N 6 px Ryd( 5p) 0.00005 4.24055 145 N 6 py Val( 2p) 1.28554 -0.25523 146 N 6 py Ryd( 4p) 0.00185 1.26905 147 N 6 py Ryd( 3p) 0.00052 0.62912 148 N 6 py Ryd( 5p) 0.00005 4.14522 149 N 6 pz Val( 2p) 1.66393 -0.25680 150 N 6 pz Ryd( 4p) 0.00526 0.77798 151 N 6 pz Ryd( 3p) 0.00030 0.31112 152 N 6 pz Ryd( 5p) 0.00001 3.82465 153 N 6 dxy Ryd( 3d) 0.00085 1.87294 154 N 6 dxy Ryd( 4d) 0.00028 5.15674 155 N 6 dxz Ryd( 3d) 0.00070 1.57883 156 N 6 dxz Ryd( 4d) 0.00009 4.85726 157 N 6 dyz Ryd( 3d) 0.00035 1.55771 158 N 6 dyz Ryd( 4d) 0.00018 4.81928 159 N 6 dx2y2 Ryd( 3d) 0.00105 1.92475 160 N 6 dx2y2 Ryd( 4d) 0.00025 5.20270 161 N 6 dz2 Ryd( 3d) 0.00167 1.75334 162 N 6 dz2 Ryd( 4d) 0.00009 4.87129 163 C 7 S Cor( 1S) 1.99934 -10.08182 164 C 7 S Val( 2S) 1.06476 -0.26488 165 C 7 S Ryd( 4S) 0.00067 0.90863 166 C 7 S Ryd( 3S) 0.00025 0.63930 167 C 7 S Ryd( 5S) 0.00000 23.29769 168 C 7 px Val( 2p) 0.99022 -0.10352 169 C 7 px Ryd( 4p) 0.00210 0.59989 170 C 7 px Ryd( 3p) 0.00014 0.45277 171 C 7 px Ryd( 5p) 0.00005 2.86261 172 C 7 py Val( 2p) 1.08704 -0.11421 173 C 7 py Ryd( 4p) 0.00249 0.63355 174 C 7 py Ryd( 3p) 0.00011 0.48721 175 C 7 py Ryd( 5p) 0.00005 2.93857 176 C 7 pz Val( 2p) 1.18362 -0.12077 177 C 7 pz Ryd( 4p) 0.00077 0.58226 178 C 7 pz Ryd( 3p) 0.00040 0.42273 179 C 7 pz Ryd( 5p) 0.00002 2.86386 180 C 7 dxy Ryd( 3d) 0.00156 1.92682 181 C 7 dxy Ryd( 4d) 0.00003 2.99623 182 C 7 dxz Ryd( 3d) 0.00149 1.86181 183 C 7 dxz Ryd( 4d) 0.00002 2.82401 184 C 7 dyz Ryd( 3d) 0.00066 1.66344 185 C 7 dyz Ryd( 4d) 0.00008 2.63948 186 C 7 dx2y2 Ryd( 3d) 0.00086 1.90045 187 C 7 dx2y2 Ryd( 4d) 0.00012 2.89271 188 C 7 dz2 Ryd( 3d) 0.00153 1.95833 189 C 7 dz2 Ryd( 4d) 0.00004 2.99468 190 H 8 S Val( 1S) 0.79481 0.00953 191 H 8 S Ryd( 2S) 0.00045 0.63208 192 H 8 S Ryd( 3S) 0.00014 2.07066 193 H 8 px Ryd( 2p) 0.00009 2.10621 194 H 8 py Ryd( 2p) 0.00029 2.85257 195 H 8 pz Ryd( 2p) 0.00012 1.93768 196 H 9 S Val( 1S) 0.80791 0.00503 197 H 9 S Ryd( 2S) 0.00080 0.47201 198 H 9 S Ryd( 3S) 0.00012 2.23606 199 H 9 px Ryd( 2p) 0.00023 2.61277 200 H 9 py Ryd( 2p) 0.00010 2.04869 201 H 9 pz Ryd( 2p) 0.00014 2.24915 202 H 10 S Val( 1S) 0.81571 0.00177 203 H 10 S Ryd( 2S) 0.00183 0.52866 204 H 10 S Ryd( 3S) 0.00012 2.20740 205 H 10 px Ryd( 2p) 0.00012 2.09934 206 H 10 py Ryd( 2p) 0.00010 1.99245 207 H 10 pz Ryd( 2p) 0.00028 2.72244 208 C 11 S Cor( 1S) 1.99935 -10.07810 209 C 11 S Val( 2S) 1.06386 -0.26188 210 C 11 S Ryd( 4S) 0.00107 0.94072 211 C 11 S Ryd( 3S) 0.00024 0.51467 212 C 11 S Ryd( 5S) 0.00000 23.41144 213 C 11 px Val( 2p) 1.20573 -0.12306 214 C 11 px Ryd( 4p) 0.00265 0.70196 215 C 11 px Ryd( 3p) 0.00018 0.46970 216 C 11 px Ryd( 5p) 0.00002 2.93326 217 C 11 py Val( 2p) 0.86897 -0.08838 218 C 11 py Ryd( 3p) 0.00220 0.52698 219 C 11 py Ryd( 4p) 0.00015 0.55636 220 C 11 py Ryd( 5p) 0.00009 2.89037 221 C 11 pz Val( 2p) 1.20469 -0.12167 222 C 11 pz Ryd( 4p) 0.00136 0.57158 223 C 11 pz Ryd( 3p) 0.00058 0.45548 224 C 11 pz Ryd( 5p) 0.00002 2.88422 225 C 11 dxy Ryd( 3d) 0.00049 1.85947 226 C 11 dxy Ryd( 4d) 0.00013 2.81991 227 C 11 dxz Ryd( 3d) 0.00092 1.81313 228 C 11 dxz Ryd( 4d) 0.00008 2.74682 229 C 11 dyz Ryd( 3d) 0.00113 1.79458 230 C 11 dyz Ryd( 4d) 0.00003 2.66125 231 C 11 dx2y2 Ryd( 3d) 0.00188 2.03423 232 C 11 dx2y2 Ryd( 4d) 0.00003 3.06506 233 C 11 dz2 Ryd( 3d) 0.00149 1.93988 234 C 11 dz2 Ryd( 4d) 0.00006 2.95692 235 H 12 S Val( 1S) 0.79353 0.01404 236 H 12 S Ryd( 2S) 0.00104 0.57166 237 H 12 S Ryd( 3S) 0.00015 2.18009 238 H 12 px Ryd( 2p) 0.00016 2.25461 239 H 12 py Ryd( 2p) 0.00018 2.37793 240 H 12 pz Ryd( 2p) 0.00018 2.30866 241 H 13 S Val( 1S) 0.80893 0.00550 242 H 13 S Ryd( 2S) 0.00236 0.52779 243 H 13 S Ryd( 3S) 0.00011 2.23741 244 H 13 px Ryd( 2p) 0.00011 1.97018 245 H 13 py Ryd( 2p) 0.00013 2.22387 246 H 13 pz Ryd( 2p) 0.00025 2.66681 247 H 14 S Val( 1S) 0.80131 0.00678 248 H 14 S Ryd( 2S) 0.00052 0.54810 249 H 14 S Ryd( 3S) 0.00011 2.17574 250 H 14 px Ryd( 2p) 0.00024 2.73643 251 H 14 py Ryd( 2p) 0.00012 2.24475 252 H 14 pz Ryd( 2p) 0.00012 1.97146 253 H 15 S Val( 1S) 0.78386 0.04185 254 H 15 S Ryd( 2S) 0.00137 1.23013 255 H 15 S Ryd( 3S) 0.00014 1.71679 256 H 15 px Ryd( 2p) 0.00011 2.60844 257 H 15 py Ryd( 2p) 0.00040 2.93338 258 H 15 pz Ryd( 2p) 0.00019 1.89624 259 H 16 S Val( 1S) 0.78388 0.05634 260 H 16 S Ryd( 2S) 0.00087 1.18610 261 H 16 S Ryd( 3S) 0.00015 1.71837 262 H 16 px Ryd( 2p) 0.00006 2.52413 263 H 16 py Ryd( 2p) 0.00041 2.92932 264 H 16 pz Ryd( 2p) 0.00032 1.92085 265 O 17 S Cor( 1S) 1.99975 -18.81715 266 O 17 S Val( 2S) 1.70127 -0.86408 267 O 17 S Ryd( 4S) 0.00062 2.06382 268 O 17 S Ryd( 3S) 0.00022 1.08473 269 O 17 S Ryd( 5S) 0.00000 49.58869 270 O 17 px Val( 2p) 1.84012 -0.23911 271 O 17 px Ryd( 3p) 0.00231 0.82206 272 O 17 px Ryd( 4p) 0.00018 1.21191 273 O 17 px Ryd( 5p) 0.00001 5.15634 274 O 17 py Val( 2p) 1.57463 -0.27659 275 O 17 py Ryd( 3p) 0.00072 0.61315 276 O 17 py Ryd( 4p) 0.00011 1.46804 277 O 17 py Ryd( 5p) 0.00011 5.44608 278 O 17 pz Val( 2p) 1.51391 -0.23033 279 O 17 pz Ryd( 3p) 0.00148 0.55918 280 O 17 pz Ryd( 4p) 0.00011 1.04287 281 O 17 pz Ryd( 5p) 0.00001 4.92615 282 O 17 dxy Ryd( 3d) 0.00609 1.86917 283 O 17 dxy Ryd( 4d) 0.00009 7.03380 284 O 17 dxz Ryd( 3d) 0.00026 1.51505 285 O 17 dxz Ryd( 4d) 0.00001 6.77871 286 O 17 dyz Ryd( 3d) 0.00572 1.62728 287 O 17 dyz Ryd( 4d) 0.00005 6.90830 288 O 17 dx2y2 Ryd( 3d) 0.00687 2.02248 289 O 17 dx2y2 Ryd( 4d) 0.00003 7.02188 290 O 17 dz2 Ryd( 3d) 0.00229 1.76276 291 O 17 dz2 Ryd( 4d) 0.00001 6.90854 292 C 18 S Cor( 1S) 1.99936 -10.01919 293 C 18 S Val( 2S) 1.09483 -0.25456 294 C 18 S Ryd( 3S) 0.00102 0.77563 295 C 18 S Ryd( 4S) 0.00021 0.85048 296 C 18 S Ryd( 5S) 0.00000 23.20169 297 C 18 px Val( 2p) 1.13583 -0.09002 298 C 18 px Ryd( 4p) 0.00180 0.64336 299 C 18 px Ryd( 3p) 0.00014 0.34474 300 C 18 px Ryd( 5p) 0.00007 3.08882 301 C 18 py Val( 2p) 1.13691 -0.08819 302 C 18 py Ryd( 4p) 0.00104 0.57594 303 C 18 py Ryd( 3p) 0.00019 0.26024 304 C 18 py Ryd( 5p) 0.00008 3.08479 305 C 18 pz Val( 2p) 1.20974 -0.08932 306 C 18 pz Ryd( 4p) 0.00072 0.56509 307 C 18 pz Ryd( 3p) 0.00008 0.26253 308 C 18 pz Ryd( 5p) 0.00002 3.11580 309 C 18 dxy Ryd( 3d) 0.00146 2.02629 310 C 18 dxy Ryd( 4d) 0.00004 2.99406 311 C 18 dxz Ryd( 3d) 0.00013 1.63345 312 C 18 dxz Ryd( 4d) 0.00004 2.62671 313 C 18 dyz Ryd( 3d) 0.00152 1.92463 314 C 18 dyz Ryd( 4d) 0.00003 2.93813 315 C 18 dx2y2 Ryd( 3d) 0.00036 1.74872 316 C 18 dx2y2 Ryd( 4d) 0.00006 2.75022 317 C 18 dz2 Ryd( 3d) 0.00130 1.88157 318 C 18 dz2 Ryd( 4d) 0.00003 2.89031 319 H 19 S Val( 1S) 0.79626 0.03116 320 H 19 S Ryd( 2S) 0.00053 0.70382 321 H 19 S Ryd( 3S) 0.00010 2.06324 322 H 19 px Ryd( 2p) 0.00027 2.73080 323 H 19 py Ryd( 2p) 0.00012 2.15475 324 H 19 pz Ryd( 2p) 0.00010 1.94315 325 H 20 S Val( 1S) 0.79713 0.03874 326 H 20 S Ryd( 2S) 0.00101 0.92365 327 H 20 S Ryd( 3S) 0.00017 1.86462 328 H 20 px Ryd( 2p) 0.00012 2.03942 329 H 20 py Ryd( 2p) 0.00016 2.26845 330 H 20 pz Ryd( 2p) 0.00021 2.54378 331 H 21 S Val( 1S) 0.79709 0.03877 332 H 21 S Ryd( 2S) 0.00101 0.91902 333 H 21 S Ryd( 3S) 0.00017 1.86961 334 H 21 px Ryd( 2p) 0.00012 2.03564 335 H 21 py Ryd( 2p) 0.00017 2.32608 336 H 21 pz Ryd( 2p) 0.00020 2.48998 337 H 22 S Val( 1S) 0.81602 0.03211 338 H 22 S Ryd( 2S) 0.00133 0.70661 339 H 22 S Ryd( 3S) 0.00022 2.21814 340 H 22 px Ryd( 2p) 0.00011 2.17521 341 H 22 py Ryd( 2p) 0.00022 2.37295 342 H 22 pz Ryd( 2p) 0.00023 2.59292 343 H 23 S Val( 1S) 0.81636 0.03189 344 H 23 S Ryd( 2S) 0.00133 0.70567 345 H 23 S Ryd( 3S) 0.00022 2.21905 346 H 23 px Ryd( 2p) 0.00011 2.16799 347 H 23 py Ryd( 2p) 0.00023 2.43081 348 H 23 pz Ryd( 2p) 0.00022 2.54206 WARNING: Population inversion found on atom C 1 Population inversion found on atom O 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom N 6 Population inversion found on atom C 7 Population inversion found on atom C 11 Population inversion found on atom O 17 Population inversion found on atom C 18 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.03360 1.99922 4.01350 0.02088 6.03360 O 2 -0.57920 1.99972 6.56060 0.01887 8.57920 C 3 0.78313 1.99932 3.17653 0.04103 5.21687 C 4 -0.44446 1.99901 4.42413 0.02131 6.44446 C 5 0.11651 1.99911 3.86316 0.02122 5.88349 N 6 -0.46631 1.99933 5.45029 0.01669 7.46631 C 7 -0.33844 1.99934 4.32564 0.01346 6.33844 H 8 0.20411 0.00000 0.79481 0.00108 0.79589 H 9 0.19069 0.00000 0.80791 0.00140 0.80931 H 10 0.18183 0.00000 0.81571 0.00245 0.81817 C 11 -0.35739 1.99935 4.34325 0.01479 6.35739 H 12 0.20476 0.00000 0.79353 0.00171 0.79524 H 13 0.18810 0.00000 0.80893 0.00296 0.81190 H 14 0.19759 0.00000 0.80131 0.00111 0.80241 H 15 0.21393 0.00000 0.78386 0.00221 0.78607 H 16 0.21432 0.00000 0.78388 0.00180 0.78568 O 17 -0.65699 1.99975 6.62993 0.02731 8.65699 C 18 -0.58703 1.99936 4.57730 0.01037 6.58703 H 19 0.20262 0.00000 0.79626 0.00112 0.79738 H 20 0.20120 0.00000 0.79713 0.00167 0.79880 H 21 0.20124 0.00000 0.79709 0.00167 0.79876 H 22 0.18187 0.00000 0.81602 0.00211 0.81813 H 23 0.18153 0.00000 0.81636 0.00211 0.81847 ======================================================================= * Total * 0.00000 19.99351 57.77715 0.22934 78.00000 Natural Population -------------------------------------------------------- Core 19.99351 ( 99.9676% of 20) Valence 57.77715 ( 99.6158% of 58) Natural Minimal Basis 77.77066 ( 99.7060% of 78) Natural Rydberg Basis 0.22934 ( 0.2940% of 78) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.02)2p( 2.99)3d( 0.01)4p( 0.01) O 2 [core]2S( 1.63)2p( 4.93)3p( 0.01) C 3 [core]2S( 0.76)2p( 2.41)4p( 0.03)4d( 0.01) C 4 [core]2S( 0.97)2p( 3.45)4p( 0.01) C 5 [core]2S( 0.90)2p( 2.96)4p( 0.01) N 6 [core]2S( 1.20)2p( 4.25)4p( 0.01) C 7 [core]2S( 1.06)2p( 3.26)3d( 0.01)4p( 0.01) H 8 1S( 0.79) H 9 1S( 0.81) H 10 1S( 0.82) C 11 [core]2S( 1.06)2p( 3.28)3d( 0.01) H 12 1S( 0.79) H 13 1S( 0.81) H 14 1S( 0.80) H 15 1S( 0.78) H 16 1S( 0.78) O 17 [core]2S( 1.70)2p( 4.93)3d( 0.02) C 18 [core]2S( 1.09)2p( 3.48) H 19 1S( 0.80) H 20 1S( 0.80) H 21 1S( 0.80) H 22 1S( 0.82) H 23 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 76.16308 1.83692 10 25 0 4 4 3 0.63 2(2) 1.90 76.16308 1.83692 10 25 0 4 4 3 0.63 3(1) 1.80 76.82584 1.17416 10 24 0 5 1 3 0.20 4(2) 1.80 76.43800 1.56200 10 24 0 5 1 3 0.63 5(3) 1.80 76.82584 1.17416 10 24 0 5 1 3 0.20 6(1) 1.70 76.29687 1.70313 10 25 0 4 2 4 0.20 7(2) 1.70 76.43800 1.56200 10 24 0 5 1 3 0.63 8(3) 1.70 76.29687 1.70313 10 25 0 4 2 4 0.20 9(4) 1.70 76.43800 1.56200 10 24 0 5 1 3 0.63 10(5) 1.70 76.29687 1.70313 10 25 0 4 2 4 0.20 11(6) 1.70 76.43800 1.56200 10 24 0 5 1 3 0.63 12(7) 1.70 76.29687 1.70313 10 25 0 4 2 4 0.20 13(8) 1.70 76.43800 1.56200 10 24 0 5 1 3 0.63 14(9) 1.70 76.29687 1.70313 10 25 0 4 2 4 0.20 15(1) 1.60 76.83012 1.16988 10 24 0 5 0 3 0.20 16(2) 1.60 76.83012 1.16988 10 24 0 5 0 3 0.20 17(1) 1.50 76.35983 1.64017 10 23 0 6 0 3 0.65 18(2) 1.50 76.35983 1.64017 10 23 0 6 0 3 0.65 19(1) 1.60 76.83012 1.16988 10 24 0 5 0 3 0.20 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 19.99350 ( 99.967% of 20) Valence Lewis 56.83662 ( 97.994% of 58) ================== ============================ Total Lewis 76.83012 ( 98.500% of 78) ----------------------------------------------------- Valence non-Lewis 1.02766 ( 1.318% of 78) Rydberg non-Lewis 0.14223 ( 0.182% of 78) ================== ============================ Total non-Lewis 1.16988 ( 1.500% of 78) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98987) BD ( 1) C 1 - O 2 ( 30.91%) 0.5560* C 1 s( 20.03%)p 3.98( 79.70%)d 0.01( 0.27%) -0.0001 -0.4465 0.0310 -0.0020 0.0011 -0.8144 0.0203 0.0087 0.0017 -0.3638 0.0293 -0.0078 0.0026 0.0019 0.0008 -0.0005 0.0001 -0.0261 -0.0140 0.0005 -0.0004 0.0000 0.0000 -0.0329 0.0000 0.0262 0.0037 ( 69.09%) 0.8312* O 2 s( 28.52%)p 2.50( 71.43%)d 0.00( 0.05%) 0.0000 -0.5337 0.0198 -0.0002 -0.0000 0.7571 -0.0183 -0.0093 0.0027 0.3750 0.0060 -0.0039 -0.0021 -0.0006 0.0006 0.0000 -0.0001 -0.0180 -0.0043 -0.0003 -0.0001 -0.0005 0.0001 0.0011 -0.0024 0.0127 0.0004 2. (1.99085) BD ( 1) C 1 - C 18 ( 50.30%) 0.7092* C 1 s( 30.67%)p 2.26( 69.24%)d 0.00( 0.08%) -0.0000 0.5528 -0.0334 -0.0014 0.0002 -0.5725 0.0081 0.0116 -0.0008 0.6028 -0.0010 -0.0075 0.0032 0.0322 -0.0002 -0.0005 0.0001 -0.0247 0.0002 -0.0012 0.0000 0.0015 -0.0001 -0.0074 0.0014 -0.0130 0.0003 ( 49.70%) 0.7050* C 18 s( 29.23%)p 2.42( 70.65%)d 0.00( 0.11%) 0.0003 0.5401 -0.0233 0.0023 -0.0000 0.5843 -0.0088 0.0083 -0.0017 -0.6030 0.0128 -0.0107 0.0011 -0.0324 0.0006 -0.0005 0.0001 -0.0283 0.0028 -0.0016 0.0002 0.0016 -0.0002 0.0002 -0.0003 -0.0179 0.0033 3. (1.98489) BD ( 1) C 1 - H 22 ( 59.53%) 0.7716* C 1 s( 24.79%)p 3.03( 75.10%)d 0.00( 0.11%) -0.0000 0.4974 0.0228 0.0000 0.0002 -0.0608 0.0002 -0.0058 -0.0019 -0.4736 0.0017 -0.0014 0.0008 -0.7229 -0.0153 -0.0073 -0.0015 -0.0011 0.0018 0.0047 -0.0014 0.0230 0.0028 -0.0098 0.0002 0.0214 -0.0005 ( 40.47%) 0.6361* H 22 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0036 -0.0004 0.0006 0.0123 0.0133 4. (1.98490) BD ( 1) C 1 - H 23 ( 59.52%) 0.7715* C 1 s( 24.78%)p 3.03( 75.11%)d 0.00( 0.11%) -0.0000 0.4973 0.0228 0.0001 0.0002 -0.0348 0.0007 -0.0055 -0.0018 -0.5244 0.0006 -0.0019 0.0007 0.6889 0.0154 0.0074 0.0016 -0.0017 0.0016 -0.0031 0.0015 -0.0246 -0.0027 -0.0116 -0.0000 0.0187 -0.0009 ( 40.48%) 0.6363* H 23 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0036 -0.0004 0.0002 0.0132 -0.0124 5. (1.99139) BD ( 1) O 2 - C 3 ( 69.07%) 0.8311* O 2 s( 31.93%)p 2.13( 67.99%)d 0.00( 0.08%) -0.0001 0.5650 -0.0055 0.0011 -0.0002 0.6491 -0.0121 -0.0031 0.0005 -0.5073 0.0018 0.0023 0.0027 -0.0324 0.0004 0.0001 0.0001 -0.0230 -0.0044 -0.0013 -0.0002 0.0015 0.0002 -0.0034 -0.0004 -0.0144 -0.0012 ( 30.93%) 0.5561* C 3 s( 26.68%)p 2.74( 73.12%)d 0.01( 0.20%) -0.0000 0.5165 0.0024 0.0002 -0.0017 -0.7212 0.0089 0.0050 -0.0054 0.4568 -0.0326 -0.0028 0.0096 0.0331 -0.0015 -0.0002 0.0005 -0.0371 0.0108 -0.0024 0.0007 0.0017 -0.0004 0.0097 -0.0041 -0.0188 0.0060 6. (1.97418) BD ( 1) C 3 - C 4 ( 49.08%) 0.7006* C 3 s( 39.56%)p 1.53( 60.40%)d 0.00( 0.04%) -0.0001 0.6287 0.0178 0.0018 0.0019 0.6835 0.0248 -0.0104 -0.0009 0.3690 -0.0006 -0.0040 0.0009 0.0008 -0.0006 -0.0001 0.0001 0.0173 -0.0060 0.0006 -0.0000 -0.0005 -0.0003 0.0052 -0.0048 -0.0004 0.0075 ( 50.92%) 0.7136* C 4 s( 32.13%)p 2.11( 67.75%)d 0.00( 0.12%) 0.0001 0.5669 -0.0006 0.0014 0.0011 -0.7119 0.0212 0.0042 0.0015 -0.4122 -0.0112 0.0073 -0.0024 -0.0062 -0.0003 0.0004 -0.0002 0.0234 0.0071 0.0005 0.0003 0.0008 -0.0003 0.0082 0.0030 -0.0227 0.0007 7. (1.99556) BD ( 1) C 3 - O 17 ( 35.02%) 0.5917* C 3 s( 33.74%)p 1.96( 66.18%)d 0.00( 0.09%) 0.0001 0.5802 -0.0270 -0.0025 -0.0023 -0.0987 0.0031 0.0010 -0.0006 -0.8043 0.0603 0.0077 0.0022 -0.0365 0.0023 0.0001 0.0002 0.0061 -0.0022 0.0003 0.0000 0.0019 -0.0008 -0.0228 0.0105 -0.0130 0.0068 ( 64.98%) 0.8061* O 17 s( 41.02%)p 1.43( 58.46%)d 0.01( 0.53%) 0.0000 0.6404 0.0020 -0.0095 -0.0000 0.0782 -0.0015 0.0012 -0.0004 0.7601 -0.0165 0.0010 -0.0028 0.0217 -0.0006 -0.0000 -0.0001 0.0103 0.0010 0.0004 0.0000 0.0043 0.0003 -0.0621 -0.0041 -0.0358 -0.0024 8. (1.98966) BD ( 2) C 3 - O 17 ( 28.10%) 0.5301* C 3 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) -0.0000 0.0036 0.0005 -0.0002 0.0001 0.0198 0.0007 -0.0001 -0.0005 -0.0451 -0.0010 -0.0011 0.0004 0.9971 0.0257 0.0263 -0.0153 -0.0007 0.0001 -0.0072 -0.0027 -0.0399 0.0021 -0.0019 0.0001 -0.0027 0.0002 ( 71.90%) 0.8479* O 17 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.36%) 0.0000 0.0047 0.0003 -0.0000 -0.0000 0.0236 -0.0002 -0.0000 -0.0001 -0.0348 -0.0002 -0.0002 0.0001 0.9972 -0.0081 0.0065 -0.0025 0.0012 0.0000 0.0048 0.0002 0.0600 0.0011 0.0022 0.0000 0.0038 0.0000 9. (1.97783) BD ( 1) C 4 - C 5 ( 49.48%) 0.7034* C 4 s( 37.22%)p 1.68( 62.65%)d 0.00( 0.13%) 0.0000 0.6094 0.0290 0.0001 -0.0004 0.6988 -0.0324 -0.0029 0.0012 -0.3698 0.0046 0.0056 -0.0027 -0.0188 0.0012 0.0001 -0.0002 -0.0173 -0.0102 -0.0016 -0.0003 0.0014 -0.0001 0.0070 0.0071 -0.0278 0.0014 ( 50.52%) 0.7108* C 5 s( 40.91%)p 1.44( 58.99%)d 0.00( 0.10%) -0.0000 0.6394 -0.0155 -0.0047 0.0004 -0.6443 0.0043 0.0064 0.0003 0.4175 0.0039 -0.0039 0.0027 0.0192 -0.0013 -0.0000 0.0003 -0.0200 -0.0045 -0.0015 0.0002 0.0003 0.0005 0.0027 0.0047 -0.0221 0.0084 10. (1.86475) BD ( 2) C 4 - C 5 ( 59.52%) 0.7715* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0000 -0.0005 -0.0006 0.0027 0.0000 0.0100 0.0015 0.0044 -0.0022 -0.0329 -0.0031 0.0006 -0.0007 0.9987 0.0283 0.0094 0.0020 -0.0008 0.0000 0.0044 0.0069 -0.0194 -0.0005 -0.0006 0.0003 0.0002 -0.0012 ( 40.48%) 0.6363* C 5 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0001 0.0051 0.0053 0.0046 0.0011 0.0257 0.0055 0.0019 -0.0006 -0.0137 0.0012 0.0027 0.0007 0.9989 0.0203 0.0135 0.0025 0.0030 -0.0023 -0.0185 -0.0044 0.0119 0.0032 -0.0006 0.0014 0.0033 -0.0025 11. (1.97497) BD ( 1) C 4 - H 16 ( 60.74%) 0.7793* C 4 s( 30.61%)p 2.27( 69.34%)d 0.00( 0.05%) -0.0003 0.5529 -0.0206 -0.0015 -0.0007 -0.0406 0.0103 0.0006 0.0034 0.8311 -0.0057 -0.0035 -0.0026 0.0280 -0.0006 0.0004 -0.0003 0.0014 -0.0019 -0.0004 0.0001 0.0011 0.0007 -0.0106 -0.0126 -0.0153 -0.0012 ( 39.26%) 0.6266* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0019 0.0002 0.0010 -0.0203 -0.0009 12. (1.98691) BD ( 1) C 5 - N 6 ( 37.21%) 0.6100* C 5 s( 30.12%)p 2.32( 69.75%)d 0.00( 0.13%) -0.0001 0.5481 -0.0270 0.0059 0.0002 0.7624 -0.0427 -0.0013 -0.0013 0.3377 -0.0051 -0.0009 0.0012 -0.0176 0.0093 -0.0007 0.0001 0.0242 0.0035 0.0000 -0.0029 -0.0004 -0.0012 0.0168 0.0074 -0.0186 -0.0030 ( 62.79%) 0.7924* N 6 s( 36.41%)p 1.74( 63.47%)d 0.00( 0.12%) 0.0000 0.6034 0.0022 0.0033 0.0002 -0.7388 0.0073 0.0020 -0.0005 -0.2963 0.0078 -0.0001 -0.0001 0.0305 0.0027 -0.0009 -0.0001 0.0163 0.0021 -0.0079 0.0010 -0.0043 0.0011 0.0194 0.0012 -0.0210 0.0030 13. (1.97133) BD ( 1) C 5 - H 15 ( 60.79%) 0.7797* C 5 s( 29.00%)p 2.45( 70.93%)d 0.00( 0.07%) 0.0004 -0.5377 -0.0285 -0.0001 0.0006 0.0125 -0.0083 -0.0012 -0.0009 0.8418 0.0173 -0.0010 -0.0020 0.0141 -0.0012 0.0001 -0.0001 0.0019 -0.0026 -0.0012 0.0004 -0.0004 -0.0000 0.0220 0.0040 0.0143 -0.0042 ( 39.21%) 0.6262* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0029 -0.0001 -0.0056 -0.0207 -0.0004 14. (1.98777) BD ( 1) N 6 - C 7 ( 63.12%) 0.7945* N 6 s( 30.93%)p 2.23( 68.98%)d 0.00( 0.09%) -0.0001 0.5561 0.0008 -0.0024 -0.0002 0.6544 -0.0058 -0.0032 -0.0011 -0.4816 -0.0007 0.0044 -0.0002 0.1719 0.0024 -0.0013 -0.0002 -0.0163 -0.0033 0.0136 -0.0020 -0.0109 0.0016 0.0020 0.0019 -0.0169 0.0045 ( 36.88%) 0.6073* C 7 s( 24.62%)p 3.05( 75.19%)d 0.01( 0.19%) 0.0001 0.4957 0.0238 -0.0012 0.0005 -0.6814 0.0295 0.0041 -0.0007 0.5097 -0.0255 -0.0030 -0.0001 -0.1611 0.0151 -0.0014 0.0001 -0.0331 -0.0012 0.0110 0.0011 -0.0072 -0.0018 0.0103 -0.0001 -0.0221 0.0008 15. (1.98831) BD ( 1) N 6 - C 11 ( 62.93%) 0.7933* N 6 s( 30.62%)p 2.26( 69.29%)d 0.00( 0.09%) -0.0001 0.5534 0.0008 -0.0015 -0.0001 0.1239 -0.0059 -0.0018 -0.0005 0.8221 -0.0042 -0.0093 -0.0005 0.0393 0.0036 -0.0003 -0.0002 0.0019 0.0019 0.0025 -0.0011 0.0088 -0.0013 -0.0181 -0.0031 -0.0207 0.0047 ( 37.07%) 0.6088* C 11 s( 24.48%)p 3.08( 75.34%)d 0.01( 0.19%) 0.0001 0.4942 0.0224 0.0065 0.0009 -0.1307 0.0010 0.0027 -0.0000 -0.8565 0.0429 0.0028 -0.0011 -0.0281 0.0087 -0.0036 0.0002 0.0094 0.0002 0.0002 0.0004 0.0023 0.0012 -0.0340 -0.0016 -0.0249 0.0015 16. (1.98981) BD ( 1) C 7 - H 8 ( 60.21%) 0.7759* C 7 s( 25.18%)p 2.97( 74.71%)d 0.00( 0.11%) 0.0001 -0.5018 0.0020 0.0023 0.0004 0.2193 0.0159 -0.0042 0.0006 0.8239 0.0065 -0.0002 -0.0004 0.1411 0.0033 0.0002 0.0002 -0.0189 0.0008 -0.0023 0.0001 -0.0099 -0.0001 0.0205 0.0008 0.0131 0.0006 ( 39.79%) 0.6308* H 8 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0006 -0.0001 -0.0003 -0.0176 -0.0022 17. (1.99098) BD ( 1) C 7 - H 9 ( 59.77%) 0.7731* C 7 s( 25.05%)p 2.99( 74.84%)d 0.00( 0.10%) -0.0001 0.5005 -0.0041 -0.0006 -0.0002 0.6516 0.0012 0.0006 -0.0007 0.2209 0.0149 -0.0032 0.0008 -0.5242 -0.0071 -0.0028 -0.0006 0.0135 -0.0009 -0.0259 -0.0008 -0.0083 -0.0007 0.0101 0.0011 0.0025 0.0008 ( 40.23%) 0.6343* H 9 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0020 -0.0000 -0.0142 -0.0015 0.0091 18. (1.99082) BD ( 1) C 7 - H 10 ( 59.64%) 0.7723* C 7 s( 25.19%)p 2.97( 74.71%)d 0.00( 0.10%) -0.0001 0.5018 -0.0076 0.0035 0.0002 0.2432 -0.0076 -0.0004 -0.0010 0.0998 0.0124 0.0002 -0.0001 0.8232 0.0083 0.0055 0.0006 0.0042 -0.0008 0.0134 0.0009 0.0065 0.0003 -0.0006 0.0007 0.0272 0.0019 ( 40.36%) 0.6353* H 10 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0050 0.0001 -0.0060 0.0003 -0.0160 19. (1.98888) BD ( 1) C 11 - H 12 ( 60.42%) 0.7773* C 11 s( 25.27%)p 2.95( 74.63%)d 0.00( 0.10%) -0.0001 0.5027 -0.0023 -0.0026 -0.0003 -0.5295 -0.0131 0.0057 0.0003 0.3881 -0.0059 0.0024 -0.0005 -0.5612 -0.0078 -0.0032 -0.0007 -0.0140 0.0007 0.0206 0.0020 -0.0156 -0.0000 0.0096 -0.0012 0.0058 0.0001 ( 39.58%) 0.6292* H 12 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0022 -0.0001 0.0086 -0.0107 0.0109 20. (1.98980) BD ( 1) C 11 - H 13 ( 59.93%) 0.7741* C 11 s( 25.35%)p 2.94( 74.55%)d 0.00( 0.10%) -0.0001 0.5034 -0.0094 0.0006 0.0001 -0.1584 -0.0050 0.0009 -0.0000 0.2869 -0.0122 0.0017 -0.0009 0.7986 0.0124 0.0058 0.0009 -0.0037 0.0001 -0.0078 -0.0017 0.0157 0.0009 0.0014 -0.0008 0.0250 0.0014 ( 40.07%) 0.6330* H 13 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0056 -0.0001 0.0025 -0.0073 -0.0148 21. (1.99043) BD ( 1) C 11 - H 14 ( 59.92%) 0.7740* C 11 s( 24.95%)p 3.00( 74.95%)d 0.00( 0.10%) -0.0001 0.4995 -0.0006 -0.0023 -0.0003 0.8221 0.0126 -0.0023 -0.0010 0.1684 -0.0114 0.0042 -0.0006 -0.2121 -0.0021 -0.0025 -0.0004 0.0046 0.0013 -0.0133 -0.0001 -0.0025 -0.0004 0.0263 -0.0002 -0.0124 0.0003 ( 40.08%) 0.6331* H 14 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0008 0.0001 -0.0152 -0.0074 0.0043 22. (1.98288) BD ( 1) C 18 - H 19 ( 59.97%) 0.7744* C 18 s( 23.20%)p 3.31( 76.70%)d 0.00( 0.10%) 0.0001 -0.4816 -0.0078 0.0005 -0.0003 0.8034 -0.0025 -0.0057 -0.0006 0.3483 0.0136 -0.0010 0.0007 -0.0024 0.0005 0.0001 0.0000 -0.0213 -0.0012 0.0001 -0.0000 -0.0002 0.0002 -0.0138 -0.0024 0.0174 -0.0012 ( 40.03%) 0.6327* H 19 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0000 -0.0001 -0.0160 -0.0046 0.0001 23. (1.98829) BD ( 1) C 18 - H 20 ( 60.16%) 0.7756* C 18 s( 23.81%)p 3.20( 76.10%)d 0.00( 0.09%) -0.0000 0.4879 0.0068 -0.0005 -0.0001 0.0861 0.0083 0.0021 -0.0014 0.4806 -0.0049 -0.0017 -0.0000 0.7228 0.0090 -0.0018 0.0015 0.0025 0.0020 0.0065 -0.0009 0.0236 0.0013 -0.0055 -0.0011 0.0171 0.0011 ( 39.84%) 0.6312* H 20 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0015 -0.0000 -0.0009 -0.0096 -0.0128 24. (1.98828) BD ( 1) C 18 - H 21 ( 60.16%) 0.7757* C 18 s( 23.81%)p 3.20( 76.10%)d 0.00( 0.09%) -0.0000 0.4879 0.0068 -0.0005 -0.0001 0.0600 0.0080 0.0021 -0.0015 0.5312 -0.0042 -0.0018 0.0001 -0.6892 -0.0096 0.0016 -0.0015 0.0020 0.0019 -0.0051 0.0011 -0.0252 -0.0014 -0.0075 -0.0012 0.0144 0.0008 ( 39.84%) 0.6312* H 21 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0015 -0.0000 -0.0004 -0.0105 0.0121 25. (1.99922) CR ( 1) C 1 s(100.00%) 1.0000 -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 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 26. (1.99972) CR ( 1) O 2 s(100.00%) 1.0000 0.0002 0.0000 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 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 27. (1.99932) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 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 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 28. (1.99901) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 29. (1.99911) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 30. (1.99933) CR ( 1) N 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0004 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 31. (1.99934) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 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 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 32. (1.99934) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -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 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 33. (1.99975) CR ( 1) O 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0003 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99936) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0002 0.0000 -0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 35. (1.96635) LP ( 1) O 2 s( 39.58%)p 1.53( 60.38%)d 0.00( 0.04%) -0.0002 0.6289 0.0148 0.0002 0.0001 0.0593 -0.0025 -0.0030 -0.0007 0.7741 0.0104 0.0074 0.0027 0.0296 0.0004 0.0003 0.0001 -0.0012 0.0003 -0.0002 0.0001 -0.0011 0.0000 0.0193 -0.0025 0.0057 0.0009 36. (1.80898) LP ( 2) O 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) -0.0000 0.0006 0.0001 0.0000 0.0000 -0.0198 0.0001 0.0002 0.0001 0.0392 0.0002 0.0000 -0.0001 -0.9986 -0.0081 -0.0030 0.0018 0.0009 -0.0002 -0.0087 0.0028 0.0276 -0.0039 0.0009 -0.0001 0.0022 -0.0004 37. (1.68009) LP ( 1) N 6 s( 1.91%)p51.26( 98.07%)d 0.01( 0.02%) 0.0004 0.1379 -0.0092 0.0041 0.0002 0.0964 0.0015 0.0011 -0.0003 -0.0606 -0.0035 -0.0028 0.0002 -0.9836 -0.0130 -0.0101 -0.0011 0.0002 -0.0002 0.0091 0.0000 0.0048 -0.0009 -0.0008 0.0003 -0.0071 0.0008 38. (1.97848) LP ( 1) O 17 s( 58.93%)p 0.70( 40.97%)d 0.00( 0.10%) -0.0005 0.7677 -0.0005 0.0052 0.0000 -0.0653 0.0014 -0.0002 -0.0001 -0.6362 0.0021 -0.0018 -0.0042 -0.0242 0.0001 -0.0001 -0.0001 -0.0048 -0.0002 -0.0001 0.0000 -0.0022 -0.0000 0.0263 0.0003 0.0168 0.0005 39. (1.84940) LP ( 2) O 17 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0001 0.0002 -0.0000 0.0010 -0.0000 -0.9928 -0.0108 0.0072 -0.0008 0.1010 0.0017 -0.0007 0.0004 0.0270 0.0004 0.0000 -0.0000 -0.0554 0.0022 -0.0020 0.0001 0.0018 -0.0001 -0.0123 0.0010 -0.0003 0.0002 40. (0.00389) RY*( 1) C 1 s( 31.12%)p 1.86( 57.85%)d 0.35( 11.03%) -0.0000 0.0031 0.5569 -0.0317 -0.0062 0.0135 0.6412 -0.0791 -0.0894 0.0371 -0.3778 -0.0906 -0.0084 0.0011 -0.0249 -0.0020 0.0018 0.1650 -0.0073 0.0157 -0.0027 0.0010 0.0003 -0.2692 0.0532 0.0844 -0.0175 41. (0.00221) RY*( 2) C 1 s( 19.92%)p 3.19( 63.47%)d 0.83( 16.61%) -0.0000 0.0140 0.4366 0.0910 -0.0121 0.0164 -0.1424 -0.0946 0.0110 0.0440 0.7423 -0.0998 -0.2031 0.0013 0.0295 -0.0017 -0.0080 0.2667 -0.1079 0.0160 -0.0091 -0.0087 0.0043 -0.1716 0.1145 0.1601 -0.1211 42. (0.00191) RY*( 3) C 1 s( 0.00%)p 1.00( 70.78%)d 0.41( 29.22%) 0.0000 -0.0000 0.0011 -0.0003 0.0000 0.0004 -0.0150 -0.0056 -0.0039 -0.0012 0.0287 0.0088 0.0080 0.0328 -0.7794 -0.2046 -0.2370 -0.0049 0.0091 0.3343 -0.1281 0.2979 0.2725 0.0195 0.0069 0.0072 0.0213 43. (0.00111) RY*( 4) C 1 s( 8.41%)p 6.86( 57.67%)d 4.03( 33.92%) 0.0000 -0.0047 0.2839 0.0567 0.0153 -0.0158 -0.5581 0.0624 0.0515 0.0254 -0.4210 0.1927 -0.2052 0.0013 -0.0258 0.0231 -0.0098 0.0818 0.0703 -0.0157 0.0044 -0.0200 0.0154 -0.1281 -0.3316 0.3950 -0.2104 44. (0.00101) RY*( 5) C 1 s( 0.03%)p99.99( 38.31%)d99.99( 61.66%) -0.0000 -0.0004 0.0019 0.0181 0.0014 0.0070 -0.0095 0.0606 -0.0314 0.0025 -0.0113 0.0175 -0.0165 -0.0030 0.4627 -0.4033 0.0292 -0.1154 0.0291 0.7485 -0.0193 -0.0523 0.1798 -0.0808 -0.0037 0.0145 0.0042 45. (0.00095) RY*( 6) C 1 s( 0.95%)p30.02( 28.59%)d73.97( 70.46%) 0.0000 0.0012 0.0741 -0.0635 -0.0015 -0.0497 -0.0426 -0.4355 0.2447 -0.0078 -0.1443 0.0576 0.0154 0.0001 0.0690 -0.0543 0.0011 0.5600 -0.1137 0.1187 -0.0012 -0.0320 0.0295 0.5783 -0.0170 -0.1646 -0.0169 46. (0.00031) RY*( 7) C 1 s( 36.87%)p 1.28( 47.07%)d 0.44( 16.07%) -0.0000 -0.0013 0.0405 0.6058 -0.0050 0.0036 -0.0225 -0.2312 0.4946 -0.0055 -0.1284 -0.2183 -0.3275 -0.0004 -0.0065 0.0133 -0.0199 -0.2785 0.0129 -0.0151 -0.0157 0.0223 -0.0084 -0.1070 0.0873 -0.2329 0.0925 47. (0.00020) RY*( 8) C 1 s( 0.02%)p99.99( 42.11%)d99.99( 57.87%) 0.0000 -0.0000 -0.0061 0.0139 -0.0012 0.0008 0.0015 -0.0139 0.0129 -0.0006 -0.0028 0.0080 -0.0050 0.0097 -0.0102 -0.6482 0.0156 0.0116 -0.0331 -0.3131 0.6692 0.1755 0.0066 -0.0128 0.0045 0.0164 -0.0161 48. (0.00018) RY*( 9) C 1 s( 30.12%)p 0.82( 24.73%)d 1.50( 45.15%) -0.0000 0.0040 0.4666 -0.2889 -0.0016 0.0053 -0.0975 -0.1478 0.0119 0.0147 0.0484 0.4548 -0.0795 0.0006 0.0032 0.0094 -0.0020 -0.5221 0.0331 -0.0372 0.0128 0.0135 -0.0235 0.2474 0.2076 -0.1471 0.2229 49. (0.00008) RY*(10) C 1 s( 17.96%)p 3.71( 66.64%)d 0.86( 15.40%) 50. (0.00004) RY*(11) C 1 s( 0.01%)p 1.00( 17.31%)d 4.78( 82.69%) 51. (0.00004) RY*(12) C 1 s( 3.70%)p 7.81( 28.89%)d18.23( 67.41%) 52. (0.00000) RY*(13) C 1 s( 99.24%)p 0.01( 0.56%)d 0.00( 0.20%) 53. (0.00000) RY*(14) C 1 s( 0.57%)p 3.76( 2.13%)d99.99( 97.30%) 54. (0.00001) RY*(15) C 1 s( 11.33%)p 7.23( 81.89%)d 0.60( 6.77%) 55. (0.00000) RY*(16) C 1 s( 0.81%)p99.99( 95.30%)d 4.80( 3.89%) 56. (0.00000) RY*(17) C 1 s( 0.01%)p 1.00( 27.51%)d 2.64( 72.49%) 57. (0.00000) RY*(18) C 1 s( 0.01%)p 1.00( 4.68%)d20.36( 95.31%) 58. (0.00000) RY*(19) C 1 s( 36.58%)p 0.92( 33.49%)d 0.82( 29.92%) 59. (0.00000) RY*(20) C 1 s( 0.01%)p99.99( 98.99%)d70.28( 0.99%) 60. (0.00000) RY*(21) C 1 s( 1.18%)p 9.96( 11.71%)d74.09( 87.11%) 61. (0.00000) RY*(22) C 1 s( 0.88%)p 1.30( 1.14%)d99.99( 97.98%) 62. (0.00531) RY*( 1) O 2 s( 34.86%)p 1.74( 60.65%)d 0.13( 4.49%) 0.0000 0.0030 0.5905 -0.0013 0.0011 -0.0170 -0.3112 -0.1388 0.0066 -0.0185 0.6952 -0.0608 0.0404 -0.0005 0.0320 -0.0025 0.0015 0.1019 0.0121 0.0069 0.0021 0.0030 0.0002 -0.1783 -0.0375 0.0278 0.0170 63. (0.00281) RY*( 2) O 2 s( 0.00%)p 1.00( 95.58%)d 0.05( 4.42%) 0.0000 0.0000 0.0013 0.0014 -0.0000 0.0000 -0.0227 0.0070 0.0007 -0.0001 0.0310 -0.0168 0.0001 0.0026 -0.8932 0.3953 -0.0015 0.0026 -0.0001 -0.1299 -0.0044 -0.1645 -0.0080 -0.0087 0.0001 -0.0069 -0.0003 64. (0.00155) RY*( 3) O 2 s( 1.97%)p48.08( 94.64%)d 1.72( 3.39%) 0.0000 0.0037 0.1299 0.0528 -0.0036 -0.0141 -0.7496 -0.3429 0.0374 -0.0023 -0.5092 -0.0702 0.0157 0.0002 -0.0104 -0.0272 0.0002 0.1281 0.0126 -0.0077 0.0007 -0.0020 -0.0008 0.1014 0.0573 -0.0607 0.0037 65. (0.00099) RY*( 4) O 2 s( 50.72%)p 0.89( 44.95%)d 0.09( 4.32%) 0.0000 0.0045 0.7042 -0.1064 -0.0078 0.0076 0.4527 0.0083 -0.0430 -0.0114 -0.4045 -0.2679 0.0783 -0.0007 -0.0089 0.0288 0.0030 0.1232 0.0585 0.0131 0.0011 -0.0018 -0.0045 0.1386 -0.0279 -0.0608 0.0272 66. (0.00061) RY*( 5) O 2 s( 17.43%)p 4.13( 71.94%)d 0.61( 10.62%) -0.0000 -0.0064 0.2493 0.3348 -0.0058 0.0057 -0.0812 0.4791 0.1896 -0.0025 -0.0927 0.6563 -0.0810 -0.0002 0.0064 0.0365 -0.0074 0.1969 -0.0568 0.0043 -0.0035 0.0119 -0.0047 0.0642 0.0345 -0.2382 0.0448 67. (0.00045) RY*( 6) O 2 s( 0.61%)p99.99( 90.38%)d14.83( 9.02%) -0.0000 -0.0085 0.0292 0.0684 -0.0219 -0.0050 0.2724 -0.7375 -0.0299 -0.0039 0.0495 0.5190 0.1120 0.0001 -0.0195 -0.0068 0.0053 -0.1474 0.0432 -0.0378 0.0062 0.0055 0.0024 0.1387 -0.0649 -0.1954 0.0588 68. (0.00019) RY*( 7) O 2 s( 0.07%)p63.87( 4.53%)d99.99( 95.40%) -0.0000 0.0001 -0.0087 0.0251 -0.0002 -0.0012 -0.0079 -0.0313 0.0125 0.0010 -0.0008 -0.0020 0.0013 -0.0100 -0.0353 0.1997 0.0532 -0.0613 -0.0085 0.9511 0.1790 -0.0806 -0.0720 -0.0081 0.0071 -0.0417 -0.0095 69. (0.00016) RY*( 8) O 2 s( 0.39%)p99.99( 90.87%)d22.19( 8.73%) -0.0000 0.0006 -0.0127 0.0614 0.0015 -0.0027 -0.0103 -0.0440 0.0281 0.0014 -0.0262 -0.0334 -0.0018 0.0009 0.3719 0.8740 -0.0442 -0.0566 -0.0017 -0.1390 -0.1270 0.1976 -0.0720 -0.0609 0.0124 0.0237 -0.0022 70. (0.00011) RY*( 9) O 2 s( 30.09%)p 1.26( 37.94%)d 1.06( 31.96%) 0.0000 0.0091 0.0731 0.5430 0.0268 -0.0062 0.1542 -0.1989 0.3879 0.0067 -0.1159 -0.1757 -0.3303 0.0007 -0.0430 -0.1002 -0.0187 -0.1731 -0.2143 -0.0142 -0.0087 -0.0069 0.0184 -0.4565 0.0812 0.1276 -0.1086 71. (0.00007) RY*(10) O 2 s( 7.90%)p 1.62( 12.82%)d10.03( 79.28%) 72. (0.00001) RY*(11) O 2 s( 12.52%)p 6.47( 80.98%)d 0.52( 6.50%) 73. (0.00001) RY*(12) O 2 s( 24.74%)p 0.84( 20.88%)d 2.20( 54.38%) 74. (0.00002) RY*(13) O 2 s( 2.27%)p 6.46( 14.65%)d36.65( 83.08%) 75. (0.00000) RY*(14) O 2 s( 3.44%)p 0.39( 1.34%)d27.65( 95.22%) 76. (0.00000) RY*(15) O 2 s( 99.66%)p 0.00( 0.04%)d 0.00( 0.31%) 77. (0.00000) RY*(16) O 2 s( 0.00%)p 1.00( 1.07%)d92.67( 98.93%) 78. (0.00001) RY*(17) O 2 s( 0.00%)p 1.00( 6.48%)d14.43( 93.52%) 79. (0.00000) RY*(18) O 2 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 80. (0.00000) RY*(19) O 2 s( 0.01%)p 1.00( 99.62%)d 0.00( 0.38%) 81. (0.00001) RY*(20) O 2 s( 0.31%)p 4.05( 1.25%)d99.99( 98.44%) 82. (0.00000) RY*(21) O 2 s( 12.77%)p 5.14( 65.63%)d 1.69( 21.60%) 83. (0.00000) RY*(22) O 2 s( 0.21%)p15.91( 3.28%)d99.99( 96.52%) 84. (0.01993) RY*( 1) C 3 s( 5.54%)p17.01( 94.29%)d 0.03( 0.17%) 0.0000 0.0142 0.2342 -0.0180 -0.0085 0.0136 0.1632 0.0209 -0.0086 -0.0702 -0.9527 0.0250 -0.0246 -0.0038 -0.0413 0.0008 -0.0014 -0.0368 0.0099 -0.0052 -0.0011 -0.0019 0.0004 0.0077 -0.0037 -0.0108 -0.0067 85. (0.00555) RY*( 2) C 3 s( 5.22%)p15.62( 81.48%)d 2.55( 13.30%) -0.0000 0.0243 0.2264 0.0173 0.0036 -0.0071 -0.8933 -0.0543 -0.0124 0.0030 -0.1134 0.0090 -0.0228 -0.0000 0.0114 0.0029 -0.0034 0.3286 -0.0825 0.0165 -0.0004 -0.0135 0.0021 -0.1050 -0.0600 0.0533 0.0168 86. (0.00318) RY*( 3) C 3 s( 0.02%)p99.99( 10.83%)d99.99( 89.14%) 0.0000 -0.0004 0.0130 -0.0065 0.0016 -0.0012 0.0097 -0.0116 -0.0086 0.0015 0.0071 -0.0158 0.0010 -0.0415 -0.0122 0.2952 -0.1368 -0.0347 -0.0078 0.3181 0.1297 -0.8651 -0.1324 -0.0284 -0.0023 -0.0722 -0.0145 87. (0.00293) RY*( 4) C 3 s( 3.40%)p 4.11( 13.97%)d24.29( 82.63%) 0.0000 -0.0005 0.1782 -0.0438 -0.0186 0.0380 -0.2835 0.1763 0.1467 -0.0085 0.0323 -0.0537 0.0333 -0.0012 0.0082 -0.0093 -0.0030 -0.8521 0.1383 -0.0327 0.0070 0.0376 0.0038 -0.2184 -0.0457 -0.1650 -0.0399 88. (0.00166) RY*( 5) C 3 s( 0.61%)p 8.23( 5.02%)d99.99( 94.37%) -0.0000 -0.0011 0.0710 -0.0324 0.0036 -0.0025 0.0228 -0.0699 -0.0359 0.0001 0.0195 -0.0237 -0.0122 -0.0266 0.1362 -0.0019 -0.1521 0.0197 0.0115 -0.8532 -0.3094 -0.3402 0.0449 -0.0407 -0.0029 -0.0035 0.0104 89. (0.00092) RY*( 6) C 3 s( 21.53%)p 0.75( 16.25%)d 2.89( 62.22%) -0.0000 -0.0118 0.4480 0.1202 0.0027 -0.0187 0.2510 -0.1637 -0.0151 0.0123 0.1293 0.0768 0.2189 0.0027 -0.0275 0.0064 0.0238 0.1356 -0.0061 0.0588 0.0171 0.0430 -0.0113 -0.7464 0.0181 0.1039 0.1727 90. (0.00054) RY*( 7) C 3 s( 64.72%)p 0.14( 9.11%)d 0.40( 26.17%) -0.0000 -0.0016 0.7921 -0.1138 -0.0822 -0.0151 0.1242 0.0264 -0.0644 -0.0238 0.2269 -0.0938 -0.0886 0.0023 -0.0383 -0.0185 0.0096 0.0277 0.0188 0.0395 0.0213 0.0140 0.0061 0.4949 -0.1044 -0.0456 -0.0207 91. (0.00027) RY*( 8) C 3 s( 13.47%)p 4.98( 67.11%)d 1.44( 19.42%) 0.0000 -0.0008 -0.0558 0.3600 -0.0447 0.0032 -0.0534 -0.5440 -0.4848 -0.0124 -0.0263 -0.2765 -0.2299 0.0026 -0.0804 -0.0011 0.0239 -0.2560 0.0884 0.0201 0.0212 0.0085 -0.0196 0.0816 -0.0554 0.2024 0.2624 92. (0.00020) RY*( 9) C 3 s( 0.22%)p99.99( 89.81%)d45.57( 9.97%) -0.0000 0.0012 -0.0111 0.0213 0.0401 0.0004 -0.0171 0.0998 0.0551 -0.0003 0.0204 0.0240 -0.0092 0.0068 -0.5639 0.5952 0.4597 0.0026 0.0082 -0.1104 -0.2739 0.0529 -0.0413 0.0219 -0.0200 0.0662 0.0515 93. (0.00014) RY*(10) C 3 s( 10.35%)p 3.07( 31.75%)d 5.59( 57.90%) -0.0000 0.0058 0.0205 0.1678 0.2737 -0.0000 -0.0157 0.4164 -0.0433 -0.0051 0.0075 0.3495 0.0703 -0.0021 0.0719 -0.0800 -0.0569 -0.1090 -0.0309 -0.0140 0.0401 -0.0813 -0.0143 0.1515 -0.1583 0.5462 0.4596 94. (0.00009) RY*(11) C 3 s( 47.39%)p 0.94( 44.77%)d 0.17( 7.84%) 95. (0.00008) RY*(12) C 3 s( 4.08%)p21.07( 86.05%)d 2.42( 9.86%) 96. (0.00004) RY*(13) C 3 s( 22.40%)p 1.77( 39.60%)d 1.70( 38.00%) 97. (0.00001) RY*(14) C 3 s( 1.86%)p 7.12( 13.24%)d45.64( 84.90%) 98. (0.00002) RY*(15) C 3 s( 15.45%)p 4.85( 74.90%)d 0.63( 9.66%) 99. (0.00000) RY*(16) C 3 s( 0.01%)p99.99( 9.92%)d99.99( 90.07%) 100. (0.00000) RY*(17) C 3 s( 0.49%)p99.99( 93.16%)d12.85( 6.34%) 101. (0.00000) RY*(18) C 3 s( 0.29%)p 3.97( 1.14%)d99.99( 98.58%) 102. (0.00001) RY*(19) C 3 s( 2.03%)p46.15( 93.66%)d 2.12( 4.31%) 103. (0.00001) RY*(20) C 3 s( 7.89%)p 1.23( 9.68%)d10.45( 82.43%) 104. (0.00000) RY*(21) C 3 s( 54.28%)p 0.25( 13.42%)d 0.59( 32.30%) 105. (0.00001) RY*(22) C 3 s( 18.77%)p 0.07( 1.34%)d 4.26( 79.89%) 106. (0.00411) RY*( 1) C 4 s( 0.09%)p99.99( 90.47%)d99.99( 9.45%) -0.0000 0.0055 0.0207 -0.0178 -0.0096 -0.0223 -0.2982 0.0175 0.0904 0.0034 0.8839 -0.1502 -0.0338 0.0047 -0.0389 -0.0161 -0.0052 -0.0475 0.0083 0.0005 0.0076 -0.0187 0.0089 0.1896 -0.2353 0.0131 -0.0120 107. (0.00329) RY*( 2) C 4 s( 3.52%)p26.64( 93.74%)d 0.78( 2.74%) -0.0000 -0.0048 0.1870 0.0106 0.0088 -0.0355 -0.9081 0.1226 0.0527 0.0178 -0.2959 0.0074 -0.0697 0.0004 0.0270 -0.0096 -0.0002 -0.0430 0.0784 -0.0002 0.0007 0.0078 -0.0076 0.0404 0.1324 0.0113 0.0054 108. (0.00235) RY*( 3) C 4 s( 1.14%)p83.33( 94.93%)d 3.45( 3.93%) -0.0000 0.0025 -0.0707 0.0798 0.0050 -0.0002 0.0162 0.1339 -0.0609 -0.0010 0.0423 -0.0163 -0.0045 -0.0259 0.9533 0.1171 0.0467 -0.0522 0.0100 -0.0879 0.0056 0.1551 -0.0010 0.0155 -0.0282 0.0528 -0.0289 109. (0.00115) RY*( 4) C 4 s( 78.78%)p 0.12( 9.52%)d 0.15( 11.70%) 0.0000 -0.0048 0.8852 -0.0655 -0.0001 -0.0147 0.1529 -0.1210 0.1135 0.0203 0.1198 -0.0429 -0.1327 -0.0000 0.0981 -0.0161 -0.0014 0.0538 0.0006 0.0033 0.0105 0.0255 -0.0049 -0.3000 0.1506 -0.0219 0.0119 110. (0.00043) RY*( 5) C 4 s( 8.22%)p 1.36( 11.21%)d 9.80( 80.58%) -0.0000 0.0208 0.1743 0.2181 -0.0614 -0.0114 0.0756 -0.2596 0.1188 0.0019 -0.1372 0.0564 -0.0375 0.0012 -0.0357 -0.0013 -0.0046 -0.4544 -0.0268 -0.0338 0.0088 0.0052 -0.0088 0.3811 -0.1625 0.5994 -0.2576 111. (0.00043) RY*( 6) C 4 s( 4.51%)p 2.99( 13.47%)d18.18( 82.02%) -0.0000 0.0027 0.0846 0.1945 0.0110 0.0017 0.0397 0.2828 -0.1026 0.0025 0.0074 0.0334 -0.0328 -0.0179 0.0450 0.1937 0.0225 0.0076 0.0043 0.0880 -0.2680 -0.7449 0.4262 0.0008 -0.0161 0.0523 -0.0320 112. (0.00032) RY*( 7) C 4 s( 7.73%)p 2.00( 15.46%)d 9.94( 76.82%) 0.0000 -0.0045 0.1596 0.2267 0.0196 0.0185 0.0563 0.2806 0.1318 0.0109 -0.0506 0.2045 -0.0618 0.0016 -0.0227 -0.0780 0.0074 0.6784 -0.2573 -0.0584 0.1237 0.0923 -0.0565 0.4351 -0.1013 0.0957 -0.0511 113. (0.00019) RY*( 8) C 4 s( 10.22%)p 4.62( 47.24%)d 4.16( 42.54%) -0.0000 0.0088 0.0902 0.3065 0.0067 0.0018 0.0384 0.5196 -0.3701 -0.0039 0.0656 -0.0386 0.0822 0.0095 -0.2143 0.0512 -0.0517 -0.0892 0.2055 -0.2982 -0.1937 0.2791 -0.1931 -0.2690 -0.0854 0.1683 -0.1603 114. (0.00015) RY*( 9) C 4 s( 4.11%)p 4.83( 19.83%)d18.52( 76.06%) -0.0000 0.0076 -0.0083 0.2018 -0.0147 0.0028 0.0085 0.1806 -0.1495 -0.0030 0.0391 -0.0229 0.0661 -0.0055 0.0390 -0.3660 0.0354 -0.0299 0.1122 0.7085 0.4320 0.0136 0.0447 -0.1644 0.0063 0.1224 -0.1197 115. (0.00013) RY*(10) C 4 s( 6.84%)p 4.49( 30.72%)d 9.13( 62.44%) 0.0000 -0.0179 0.2452 -0.0857 0.0243 -0.0111 0.0351 0.0488 -0.5054 0.0089 -0.1275 0.0855 -0.1339 -0.0009 -0.0051 -0.0774 0.0203 -0.2757 -0.0892 -0.0188 0.1656 0.0030 0.0225 0.3301 -0.4260 -0.4036 0.2425 116. (0.00011) RY*(11) C 4 s( 3.42%)p15.68( 53.57%)d12.59( 43.01%) -0.0000 0.0091 -0.0249 0.1770 -0.0461 -0.0058 -0.2069 -0.4910 -0.4585 -0.0058 0.0285 -0.0161 0.1947 -0.0012 0.0311 0.0112 0.0381 0.2847 -0.3778 -0.1170 0.0553 -0.0739 0.0604 -0.3238 -0.1896 0.1954 -0.0385 117. (0.00007) RY*(12) C 4 s( 3.20%)p 1.86( 5.95%)d28.42( 90.85%) 118. (0.00005) RY*(13) C 4 s( 15.21%)p 2.51( 38.24%)d 3.06( 46.55%) 119. (0.00005) RY*(14) C 4 s( 17.89%)p 0.92( 16.43%)d 3.67( 65.68%) 120. (0.00003) RY*(15) C 4 s( 0.27%)p99.99( 78.92%)d77.38( 20.81%) 121. (0.00003) RY*(16) C 4 s( 14.61%)p 4.49( 65.54%)d 1.36( 19.85%) 122. (0.00002) RY*(17) C 4 s( 17.62%)p 2.71( 47.68%)d 1.97( 34.70%) 123. (0.00000) RY*(18) C 4 s( 0.01%)p 1.00( 0.74%)d99.99( 99.26%) 124. (0.00000) RY*(19) C 4 s( 0.00%)p 1.00( 98.03%)d 0.02( 1.97%) 125. (0.00001) RY*(20) C 4 s( 5.65%)p11.09( 62.73%)d 5.59( 31.61%) 126. (0.00000) RY*(21) C 4 s( 92.96%)p 0.04( 3.68%)d 0.04( 3.35%) 127. (0.00000) RY*(22) C 4 s( 4.06%)p 0.54( 2.21%)d23.10( 93.74%) 128. (0.00616) RY*( 1) C 5 s( 1.70%)p54.29( 92.03%)d 3.70( 6.27%) 0.0000 -0.0053 0.1289 -0.0170 -0.0050 -0.0020 0.0593 -0.0055 -0.0083 0.0244 -0.9558 0.0456 -0.0026 0.0009 0.0184 -0.0117 -0.0006 0.0235 0.0472 0.0273 0.0034 0.0172 -0.0166 -0.0884 -0.2242 0.0195 -0.0116 129. (0.00330) RY*( 2) C 5 s( 1.36%)p64.71( 88.01%)d 7.81( 10.63%) 0.0000 0.0137 -0.0438 0.1047 0.0230 0.0263 0.9096 0.0096 -0.0537 0.0154 0.0314 0.1390 0.0270 -0.0160 0.1335 0.0985 -0.0037 0.0984 0.0569 -0.2810 -0.0366 0.0047 -0.0252 -0.0226 0.1089 0.0078 0.0020 130. (0.00204) RY*( 3) C 5 s( 10.35%)p 2.66( 27.50%)d 6.00( 62.15%) -0.0000 0.0028 0.2507 0.2008 0.0172 -0.0131 -0.3062 0.1998 0.0150 0.0031 0.0016 0.0808 -0.0171 -0.0246 0.2615 0.2541 -0.0234 0.0694 -0.1977 -0.7052 -0.1126 -0.0133 -0.0090 -0.0114 -0.0319 0.2019 -0.1597 131. (0.00089) RY*( 4) C 5 s( 34.62%)p 1.57( 54.37%)d 0.32( 11.01%) 0.0000 0.0021 0.5774 -0.1104 0.0240 0.0066 0.0361 -0.3200 0.2316 0.0227 0.1151 -0.0553 -0.0439 -0.0095 0.6020 -0.0182 0.0694 -0.1333 0.2046 0.1648 0.0344 0.0270 -0.0534 0.0069 -0.0595 -0.0947 0.0776 132. (0.00072) RY*( 5) C 5 s( 41.04%)p 1.14( 46.88%)d 0.29( 12.08%) 0.0000 0.0180 0.6183 0.1663 -0.0123 0.0212 0.1461 0.1192 0.0423 0.0274 0.1366 0.1602 -0.1355 0.0085 -0.5895 -0.0971 -0.1026 -0.1807 0.0111 0.0594 -0.0487 0.0424 0.0003 0.0687 -0.2304 0.1119 -0.1001 133. (0.00043) RY*( 6) C 5 s( 6.87%)p 0.96( 6.62%)d12.59( 86.51%) 0.0000 0.0105 0.2163 0.1188 0.0878 -0.0147 0.0016 -0.1510 -0.0520 0.0135 -0.0178 -0.0939 0.0148 0.0008 -0.0026 -0.1710 -0.0415 0.5386 -0.2627 0.2588 -0.0591 0.0891 -0.0757 -0.3353 0.4003 0.2694 -0.2768 134. (0.00032) RY*( 7) C 5 s( 25.23%)p 0.71( 17.92%)d 2.25( 56.84%) 0.0000 0.0037 -0.2322 0.4453 -0.0126 0.0003 -0.0394 0.1579 0.3640 -0.0031 -0.0377 -0.0015 -0.0506 -0.0001 0.0863 -0.0841 -0.0409 -0.3389 0.4577 0.0936 -0.0507 0.0803 -0.0998 -0.2066 0.1801 0.2432 -0.2866 135. (0.00022) RY*( 8) C 5 s( 22.00%)p 1.35( 29.68%)d 2.20( 48.32%) -0.0000 0.0038 -0.1427 0.4127 -0.1713 -0.0186 0.0523 -0.1688 0.0258 -0.0131 0.0414 -0.3935 -0.3209 -0.0009 0.0672 0.0005 0.0189 0.3396 -0.0028 0.0588 -0.0220 0.0704 -0.0792 0.3876 -0.4346 0.0049 -0.1165 136. (0.00018) RY*( 9) C 5 s( 2.65%)p11.52( 30.58%)d25.15( 66.77%) 0.0000 0.0076 0.0453 0.1436 -0.0617 0.0076 0.0616 0.1568 -0.1563 0.0074 0.0205 -0.0187 -0.1864 -0.0001 0.0991 0.3785 0.2535 -0.1012 -0.1294 0.2663 0.4586 -0.3670 0.4001 -0.1613 -0.0396 0.1423 -0.1296 137. (0.00014) RY*(10) C 5 s( 1.19%)p35.65( 42.34%)d47.55( 56.47%) 0.0000 0.0059 -0.0531 0.0664 0.0679 0.0117 0.0730 0.2552 -0.4061 -0.0015 0.0558 0.0499 0.1677 -0.0038 0.3122 -0.2352 0.0375 -0.3382 -0.3698 0.2178 0.0100 0.2761 -0.2889 0.0473 -0.2429 0.1937 -0.0871 138. (0.00011) RY*(11) C 5 s( 5.18%)p13.35( 69.15%)d 4.96( 25.67%) 0.0000 0.0065 0.0937 0.0035 0.2073 0.0057 0.0399 -0.2776 -0.2779 -0.0008 -0.0556 -0.5512 0.4488 0.0004 -0.1336 0.0904 -0.0352 -0.2462 0.1595 -0.1245 -0.0318 -0.1116 0.1323 0.1928 0.1049 0.1864 -0.2033 139. (0.00005) RY*(12) C 5 s( 18.04%)p 1.36( 24.57%)d 3.18( 57.40%) 140. (0.00004) RY*(13) C 5 s( 11.24%)p 1.79( 20.17%)d 6.10( 68.59%) 141. (0.00004) RY*(14) C 5 s( 4.53%)p 6.41( 29.07%)d14.64( 66.40%) 142. (0.00002) RY*(15) C 5 s( 7.42%)p 7.31( 54.25%)d 5.16( 38.33%) 143. (0.00001) RY*(16) C 5 s( 1.71%)p25.28( 43.23%)d32.19( 55.06%) 144. (0.00002) RY*(17) C 5 s( 4.97%)p11.46( 56.92%)d 7.68( 38.12%) 145. (0.00001) RY*(18) C 5 s( 14.40%)p 3.81( 54.85%)d 2.14( 30.75%) 146. (0.00000) RY*(19) C 5 s( 81.55%)p 0.18( 14.48%)d 0.05( 3.97%) 147. (0.00000) RY*(20) C 5 s( 1.06%)p89.11( 94.18%)d 4.50( 4.76%) 148. (0.00000) RY*(21) C 5 s( 0.09%)p28.67( 2.61%)d99.99( 97.30%) 149. (0.00000) RY*(22) C 5 s( 2.78%)p 0.35( 0.97%)d34.65( 96.25%) 150. (0.00559) RY*( 1) N 6 s( 5.81%)p15.85( 92.16%)d 0.35( 2.02%) -0.0000 -0.0081 0.2409 0.0034 0.0009 0.0003 -0.1420 -0.0246 -0.0036 -0.0004 0.1507 0.0245 -0.0110 -0.0149 0.9337 -0.0703 0.0193 -0.0088 0.0135 0.0485 -0.0488 -0.0527 0.0079 0.0146 -0.0198 -0.1085 0.0044 151. (0.00257) RY*( 2) N 6 s( 0.34%)p99.99( 89.76%)d29.46( 9.91%) -0.0000 -0.0013 0.0549 -0.0168 -0.0083 -0.0000 0.2522 0.4748 0.0406 0.0002 -0.7585 0.0721 0.0554 0.0014 0.1521 -0.0124 0.0005 0.0482 -0.1914 0.0075 -0.0086 -0.0307 -0.0120 0.0512 0.2202 -0.0826 0.0304 152. (0.00117) RY*( 3) N 6 s( 0.52%)p99.99( 78.62%)d40.09( 20.86%) 0.0000 -0.0020 -0.0115 0.0712 -0.0016 0.0035 -0.8081 0.3370 0.0133 -0.0025 -0.0980 0.0140 0.0113 -0.0000 -0.0896 0.0391 -0.0017 0.2328 0.3181 -0.1228 0.0476 0.0239 0.0361 0.1407 0.1122 -0.0390 0.0059 153. (0.00053) RY*( 4) N 6 s( 22.18%)p 2.39( 53.03%)d 1.12( 24.79%) 0.0000 -0.0105 0.2522 0.3975 -0.0057 0.0152 0.2586 0.4796 -0.0817 -0.0041 0.3289 -0.3156 -0.0103 0.0003 -0.0800 0.1066 -0.0293 0.0991 0.0237 -0.2842 -0.1162 0.0550 -0.0117 -0.0606 -0.1540 -0.3324 0.0470 154. (0.00048) RY*( 5) N 6 s( 4.24%)p18.16( 77.07%)d 4.40( 18.68%) 0.0000 0.0130 -0.0533 0.1976 0.0193 0.0072 0.1392 0.2225 -0.0714 0.0094 0.2690 0.7655 -0.1861 -0.0038 0.0157 0.0524 0.0261 0.1414 -0.0138 -0.1386 -0.0583 -0.0828 0.0078 -0.0842 0.2040 0.2660 -0.1330 155. (0.00043) RY*( 6) N 6 s( 32.10%)p 0.70( 22.60%)d 1.41( 45.29%) -0.0000 -0.0115 0.1956 0.5316 -0.0080 -0.0092 -0.0470 -0.0684 -0.0455 0.0041 -0.0641 0.1766 -0.0672 0.0096 -0.1282 -0.3968 -0.0567 -0.0781 0.0287 0.5448 0.2828 -0.0066 0.1108 0.0090 -0.0498 -0.2183 0.0815 156. (0.00026) RY*( 7) N 6 s( 14.49%)p 1.72( 24.88%)d 4.19( 60.64%) -0.0000 -0.0030 -0.0455 0.3779 -0.0013 0.0016 -0.0210 -0.3136 -0.1256 0.0057 -0.2509 0.1346 -0.0349 -0.0034 0.0326 0.2252 -0.0078 -0.2243 0.1570 -0.2728 -0.0682 -0.1693 -0.5709 0.2572 -0.1204 -0.1209 0.0497 157. (0.00020) RY*( 8) N 6 s( 1.11%)p14.29( 15.85%)d74.87( 83.04%) 0.0000 0.0040 0.0425 0.0923 0.0274 0.0095 0.1555 -0.0712 -0.3052 0.0153 0.0727 -0.1653 0.0434 -0.0022 0.0250 -0.0226 -0.0121 -0.2205 0.1476 -0.1441 0.1083 0.0173 0.3914 0.5924 0.4420 0.1460 -0.0796 158. (0.00017) RY*( 9) N 6 s( 29.69%)p 0.42( 12.38%)d 1.95( 57.93%) -0.0000 0.0005 -0.3375 0.4268 -0.0281 -0.0060 -0.2118 -0.2032 0.0415 -0.0057 -0.1515 -0.0740 0.0115 0.0022 0.0723 -0.0279 -0.0362 -0.0884 -0.3899 -0.2523 -0.2931 0.0153 0.4296 -0.2349 0.0000 -0.0461 -0.1668 159. (0.00009) RY*(10) N 6 s( 5.34%)p 4.86( 25.97%)d12.86( 68.68%) 160. (0.00007) RY*(11) N 6 s( 9.62%)p 2.20( 21.22%)d 7.19( 69.16%) 161. (0.00006) RY*(12) N 6 s( 30.52%)p 0.62( 19.03%)d 1.65( 50.45%) 162. (0.00002) RY*(13) N 6 s( 0.47%)p99.99( 92.42%)d15.28( 7.12%) 163. (0.00001) RY*(14) N 6 s( 15.75%)p 0.33( 5.14%)d 5.02( 79.11%) 164. (0.00002) RY*(15) N 6 s( 15.62%)p 0.99( 15.48%)d 4.41( 68.90%) 165. (0.00000) RY*(16) N 6 s( 3.34%)p 1.95( 6.53%)d26.97( 90.13%) 166. (0.00000) RY*(17) N 6 s( 1.39%)p 2.21( 3.08%)d68.71( 95.53%) 167. (0.00000) RY*(18) N 6 s( 0.54%)p99.99( 99.08%)d 0.70( 0.38%) 168. (0.00000) RY*(19) N 6 s( 99.13%)p 0.00( 0.14%)d 0.01( 0.73%) 169. (0.00001) RY*(20) N 6 s( 4.47%)p17.07( 76.35%)d 4.29( 19.18%) 170. (0.00000) RY*(21) N 6 s( 2.02%)p34.09( 68.77%)d14.48( 29.21%) 171. (0.00000) RY*(22) N 6 s( 1.43%)p 0.44( 0.63%)d68.58( 97.94%) 172. (0.00246) RY*( 1) C 7 s( 0.03%)p99.99( 95.10%)d99.99( 4.87%) 0.0000 -0.0006 0.0165 0.0049 0.0026 -0.0144 0.6092 -0.0639 -0.0161 -0.0185 0.7527 -0.0784 0.0073 0.0022 0.0198 -0.0419 0.0062 0.0107 0.0379 -0.0463 0.0108 0.0161 0.0109 0.1477 0.1478 -0.0135 0.0252 173. (0.00176) RY*( 2) C 7 s( 6.73%)p 6.47( 43.50%)d 7.40( 49.77%) 0.0000 0.0008 -0.1245 0.2276 0.0006 -0.0062 -0.1856 -0.1578 0.0441 0.0011 0.2071 0.0947 -0.0529 -0.0254 0.3414 0.4442 0.0671 0.0475 0.0023 0.5001 0.0734 -0.4014 0.1261 -0.0520 0.0237 0.2292 0.0843 174. (0.00059) RY*( 3) C 7 s( 21.43%)p 3.22( 69.09%)d 0.44( 9.48%) 0.0000 -0.0058 0.4550 0.0850 -0.0041 0.0414 0.5756 -0.2046 -0.0636 -0.0252 -0.4560 0.2432 0.0007 0.0100 0.2024 0.0550 -0.0117 0.0489 -0.0719 0.1699 -0.0422 -0.0872 0.0171 0.0498 -0.0865 -0.1469 0.1309 175. (0.00050) RY*( 4) C 7 s( 22.25%)p 3.16( 70.26%)d 0.34( 7.49%) -0.0000 0.0053 0.2584 0.3922 -0.0439 -0.0077 -0.0825 -0.1867 0.2300 0.0069 0.0873 0.1367 -0.2451 0.0086 -0.7066 0.1489 -0.0037 0.0096 -0.0101 -0.0636 -0.0482 -0.1279 0.1615 -0.0840 0.0775 -0.1110 0.0230 176. (0.00027) RY*( 5) C 7 s( 20.55%)p 0.42( 8.58%)d 3.45( 70.87%) -0.0000 -0.0007 0.0487 0.4493 0.0360 -0.0145 -0.1742 0.0970 0.0264 0.0040 0.1337 0.1132 0.0795 -0.0047 0.0728 -0.0527 0.0017 0.3062 -0.1335 0.0435 -0.1320 0.2884 -0.2341 0.5095 -0.4136 -0.0133 0.0949 177. (0.00012) RY*( 6) C 7 s( 0.48%)p28.01( 13.45%)d99.99( 86.07%) 0.0000 0.0013 -0.0015 0.0655 -0.0227 0.0245 0.0776 0.1456 0.0933 -0.0106 -0.0066 0.0965 -0.2329 -0.0145 -0.0940 -0.0303 0.1560 -0.5200 0.2787 0.4600 -0.0731 0.3364 -0.4150 -0.0619 0.0275 0.0743 -0.0136 178. (0.00012) RY*( 7) C 7 s( 12.58%)p 2.78( 34.94%)d 4.17( 52.48%) -0.0000 -0.0029 0.3528 0.0308 -0.0198 -0.0044 -0.2425 -0.0070 -0.0233 0.0261 0.2353 0.2161 -0.1077 -0.0042 0.2837 -0.2759 0.1380 0.3331 -0.0170 0.0289 -0.1030 0.2244 -0.0638 -0.5219 0.2310 -0.1303 0.0702 179. (0.00005) RY*( 8) C 7 s( 10.84%)p 4.11( 44.49%)d 4.12( 44.68%) 180. (0.00001) RY*( 9) C 7 s( 2.03%)p44.69( 90.94%)d 3.45( 7.03%) 181. (0.00000) RY*(10) C 7 s( 97.22%)p 0.01( 0.81%)d 0.02( 1.97%) 182. (0.00001) RY*(11) C 7 s( 44.35%)p 0.14( 6.08%)d 1.12( 49.57%) 183. (0.00000) RY*(12) C 7 s( 2.27%)p39.52( 89.78%)d 3.50( 7.95%) 184. (0.00000) RY*(13) C 7 s( 5.25%)p15.00( 78.74%)d 3.05( 16.02%) 185. (0.00000) RY*(14) C 7 s( 0.82%)p 2.34( 1.91%)d99.99( 97.27%) 186. (0.00001) RY*(15) C 7 s( 5.49%)p 6.53( 35.82%)d10.69( 58.69%) 187. (0.00000) RY*(16) C 7 s( 1.50%)p 2.66( 4.01%)d62.82( 94.49%) 188. (0.00000) RY*(17) C 7 s( 3.70%)p21.35( 78.95%)d 4.69( 17.35%) 189. (0.00000) RY*(18) C 7 s( 1.78%)p 1.58( 2.82%)d53.56( 95.40%) 190. (0.00001) RY*(19) C 7 s( 17.41%)p 2.60( 45.25%)d 2.14( 37.34%) 191. (0.00000) RY*(20) C 7 s( 0.97%)p 6.68( 6.51%)d94.88( 92.51%) 192. (0.00001) RY*(21) C 7 s( 19.53%)p 3.91( 76.35%)d 0.21( 4.12%) 193. (0.00000) RY*(22) C 7 s( 2.74%)p 1.15( 3.15%)d34.37( 94.11%) 194. (0.00048) RY*( 1) H 8 s( 91.34%)p 0.09( 8.66%) -0.0006 0.9557 -0.0042 0.2890 -0.0084 0.0548 195. (0.00014) RY*( 2) H 8 s( 91.23%)p 0.10( 8.77%) 0.0013 0.0045 0.9551 0.0523 -0.0469 -0.2877 196. (0.00012) RY*( 3) H 8 s( 8.34%)p10.99( 91.66%) -0.0008 0.0561 0.2832 -0.3518 -0.0657 0.8880 197. (0.00005) RY*( 4) H 8 s( 5.85%)p16.08( 94.15%) 198. (0.00003) RY*( 5) H 8 s( 3.27%)p29.60( 96.73%) 199. (0.00082) RY*( 1) H 9 s( 97.52%)p 0.03( 2.48%) 0.0017 0.9875 -0.0010 -0.0830 0.1061 -0.0818 200. (0.00014) RY*( 2) H 9 s( 62.73%)p 0.59( 37.27%) -0.0017 0.0100 0.7920 -0.2469 -0.4881 -0.2710 201. (0.00010) RY*( 3) H 9 s( 34.79%)p 1.87( 65.21%) 202. (0.00005) RY*( 4) H 9 s( 1.75%)p56.07( 98.25%) 203. (0.00005) RY*( 5) H 9 s( 3.23%)p29.93( 96.77%) 204. (0.00186) RY*( 1) H 10 s( 99.45%)p 0.01( 0.55%) 0.0041 0.9972 0.0004 -0.0404 0.0511 -0.0351 205. (0.00013) RY*( 2) H 10 s( 79.00%)p 0.27( 21.00%) -0.0006 -0.0173 0.8887 -0.4287 0.0858 0.1374 206. (0.00010) RY*( 3) H 10 s( 0.68%)p99.99( 99.32%) -0.0015 -0.0427 0.0705 0.2824 0.9409 -0.1680 207. (0.00008) RY*( 4) H 10 s( 19.96%)p 4.01( 80.04%) 208. (0.00005) RY*( 5) H 10 s( 0.94%)p99.99( 99.06%) 209. (0.00273) RY*( 1) C 11 s( 16.83%)p 3.82( 64.33%)d 1.12( 18.84%) 0.0000 0.0001 0.3870 -0.1363 -0.0040 -0.0108 0.5060 -0.0265 -0.0013 0.0160 0.2157 0.0033 -0.0375 0.0213 -0.4697 -0.3419 -0.0200 0.0976 0.0247 -0.0787 0.0660 -0.3898 -0.0533 0.0708 0.0019 -0.0285 -0.0840 210. (0.00241) RY*( 2) C 11 s( 1.42%)p62.36( 88.48%)d 7.12( 10.10%) 0.0000 -0.0022 0.1036 -0.0584 -0.0063 0.0189 -0.8092 0.1688 -0.0098 0.0009 0.1501 0.0027 0.0060 0.0145 -0.3806 -0.1820 -0.0191 -0.1374 -0.0821 -0.0401 0.0707 -0.2484 -0.0590 -0.0405 -0.0281 0.0014 -0.0336 211. (0.00090) RY*( 3) C 11 s( 19.04%)p 3.56( 67.72%)d 0.70( 13.24%) 0.0000 -0.0068 0.4359 -0.0169 0.0043 0.0111 -0.0650 -0.0745 -0.0582 0.0412 0.7041 -0.2177 -0.0912 -0.0017 0.2837 0.1724 0.0239 0.0189 -0.1943 0.1621 -0.1295 0.1878 0.0536 0.0287 -0.0999 0.0312 0.0372 212. (0.00041) RY*( 4) C 11 s( 26.56%)p 2.48( 66.00%)d 0.28( 7.44%) 0.0000 0.0045 0.2019 0.4710 -0.0547 -0.0010 0.0303 -0.2251 -0.0650 0.0027 -0.0879 -0.2499 0.3412 0.0020 -0.4604 0.4486 -0.0652 -0.1515 0.0621 -0.0244 0.0184 0.1146 0.0124 -0.0578 0.0580 -0.1021 0.1275 213. (0.00024) RY*( 5) C 11 s( 4.20%)p 3.72( 15.62%)d19.08( 80.18%) -0.0000 0.0042 -0.0921 0.1830 -0.0071 0.0118 0.0492 0.2886 0.0895 -0.0059 -0.0827 -0.0354 0.1693 0.0000 -0.1410 0.0729 -0.0184 0.3932 -0.4131 0.4077 -0.3219 -0.1281 0.0664 -0.1311 0.0338 0.3045 -0.2735 214. (0.00015) RY*( 6) C 11 s( 27.20%)p 1.69( 45.97%)d 0.99( 26.83%) -0.0000 -0.0026 0.5074 0.1054 -0.0586 0.0037 -0.0183 0.1779 -0.0404 -0.0084 -0.3877 -0.0270 0.1598 0.0033 0.1794 -0.3747 0.2771 -0.2519 0.0449 0.2897 -0.1530 0.1870 -0.2269 0.0685 0.0013 -0.0238 0.0615 215. (0.00013) RY*( 7) C 11 s( 2.36%)p13.81( 32.53%)d27.64( 65.12%) -0.0000 -0.0013 0.1529 0.0129 -0.0018 -0.0170 -0.0578 -0.2036 -0.0698 -0.0229 -0.2039 0.4149 -0.1446 -0.0002 -0.1174 0.1624 0.0026 0.1508 -0.4490 -0.1193 0.0145 0.1146 -0.1101 0.5026 -0.3601 0.0038 0.0694 216. (0.00010) RY*( 8) C 11 s( 12.80%)p 2.61( 33.35%)d 4.21( 53.86%) 217. (0.00003) RY*( 9) C 11 s( 13.99%)p 1.39( 19.45%)d 4.76( 66.56%) 218. (0.00003) RY*(10) C 11 s( 17.48%)p 0.43( 7.52%)d 4.29( 74.99%) 219. (0.00001) RY*(11) C 11 s( 20.20%)p 2.35( 47.44%)d 1.60( 32.36%) 220. (0.00000) RY*(12) C 11 s( 8.56%)p10.28( 87.98%)d 0.40( 3.46%) 221. (0.00000) RY*(13) C 11 s( 5.25%)p 5.98( 31.38%)d12.07( 63.37%) 222. (0.00001) RY*(14) C 11 s( 5.10%)p 8.37( 42.64%)d10.25( 52.26%) 223. (0.00000) RY*(15) C 11 s( 8.25%)p 3.79( 31.24%)d 7.34( 60.51%) 224. (0.00000) RY*(16) C 11 s( 0.43%)p 9.16( 3.94%)d99.99( 95.63%) 225. (0.00000) RY*(17) C 11 s( 98.42%)p 0.01( 0.57%)d 0.01( 1.01%) 226. (0.00000) RY*(18) C 11 s( 3.21%)p 1.72( 5.50%)d28.47( 91.29%) 227. (0.00000) RY*(19) C 11 s( 2.64%)p30.95( 81.75%)d 5.91( 15.61%) 228. (0.00000) RY*(20) C 11 s( 3.14%)p 1.41( 4.42%)d29.43( 92.44%) 229. (0.00001) RY*(21) C 11 s( 2.42%)p37.55( 90.98%)d 2.72( 6.59%) 230. (0.00000) RY*(22) C 11 s( 0.45%)p69.79( 31.72%)d99.99( 67.83%) 231. (0.00108) RY*( 1) H 12 s( 95.93%)p 0.04( 4.07%) -0.0006 0.9794 0.0018 0.0687 0.1896 -0.0074 232. (0.00017) RY*( 2) H 12 s( 71.91%)p 0.39( 28.09%) 0.0006 -0.0379 0.8471 0.4104 0.0258 -0.3343 233. (0.00010) RY*( 3) H 12 s( 28.61%)p 2.50( 71.39%) 234. (0.00005) RY*( 4) H 12 s( 3.42%)p28.21( 96.58%) 235. (0.00006) RY*( 5) H 12 s( 0.17%)p99.99( 99.83%) 236. (0.00239) RY*( 1) H 13 s( 99.88%)p 0.00( 0.12%) 0.0052 0.9994 0.0002 -0.0173 -0.0280 -0.0115 237. (0.00013) RY*( 2) H 13 s( 64.15%)p 0.56( 35.85%) -0.0006 0.0015 0.8009 0.4751 -0.3127 0.1872 238. (0.00010) RY*( 3) H 13 s( 14.11%)p 6.09( 85.89%) -0.0021 -0.0262 0.3747 -0.8427 -0.3750 -0.0906 239. (0.00009) RY*( 4) H 13 s( 20.90%)p 3.78( 79.10%) 240. (0.00005) RY*( 5) H 13 s( 0.99%)p99.99( 99.01%) 241. (0.00055) RY*( 1) H 14 s( 94.02%)p 0.06( 5.98%) -0.0003 0.9696 0.0049 -0.0718 0.2313 0.0332 242. (0.00013) RY*( 2) H 14 s( 48.64%)p 1.06( 51.36%) 0.0017 -0.0474 0.6958 -0.1791 0.2225 -0.6573 243. (0.00009) RY*( 3) H 14 s( 50.58%)p 0.98( 49.42%) 244. (0.00005) RY*( 4) H 14 s( 6.18%)p15.17( 93.82%) 245. (0.00004) RY*( 5) H 14 s( 0.61%)p99.99( 99.39%) 246. (0.00137) RY*( 1) H 15 s( 99.99%)p 0.00( 0.01%) -0.0029 1.0000 0.0002 -0.0061 0.0043 0.0027 247. (0.00019) RY*( 2) H 15 s( 0.90%)p99.99( 99.10%) -0.0006 -0.0020 0.0947 0.1123 -0.0185 0.9890 248. (0.00015) RY*( 3) H 15 s( 91.18%)p 0.10( 8.82%) 0.0046 -0.0008 0.9549 -0.2423 -0.1583 -0.0668 249. (0.00009) RY*( 4) H 15 s( 3.70%)p26.02( 96.30%) 250. (0.00004) RY*( 5) H 15 s( 4.28%)p22.39( 95.72%) 251. (0.00087) RY*( 1) H 16 s( 99.45%)p 0.01( 0.55%) -0.0030 0.9972 -0.0019 0.0355 -0.0517 -0.0397 252. (0.00032) RY*( 2) H 16 s( 0.29%)p99.99( 99.71%) -0.0009 0.0351 0.0407 -0.0004 -0.0881 0.9947 253. (0.00016) RY*( 3) H 16 s( 89.50%)p 0.12( 10.50%) 0.0060 0.0147 0.9459 0.0819 0.3133 -0.0115 254. (0.00007) RY*( 4) H 16 s( 8.36%)p10.96( 91.64%) 255. (0.00005) RY*( 5) H 16 s( 2.44%)p39.93( 97.56%) 256. (0.00233) RY*( 1) O 17 s( 6.78%)p13.14( 89.04%)d 0.62( 4.19%) 0.0000 0.0010 0.2550 -0.0523 0.0038 -0.0151 0.9294 0.0422 -0.0004 0.0076 -0.1075 0.0947 0.0624 0.0006 -0.0117 0.0034 0.0022 0.0728 -0.1460 -0.0024 -0.0043 -0.0072 0.0043 0.1023 -0.0594 0.0307 -0.0147 257. (0.00166) RY*( 2) O 17 s( 0.22%)p99.99( 94.98%)d21.99( 4.80%) 0.0000 -0.0002 0.0439 0.0160 -0.0011 0.0009 -0.0107 0.0096 -0.0021 0.0000 -0.0896 -0.0034 0.0058 0.0003 0.9652 0.0995 0.0038 -0.0051 0.0015 -0.0678 0.0029 0.1199 -0.1687 0.0146 -0.0077 0.0108 -0.0119 258. (0.00079) RY*( 3) O 17 s( 52.11%)p 0.85( 44.15%)d 0.07( 3.74%) -0.0000 -0.0019 0.7120 0.1188 -0.0036 0.0086 -0.2797 0.1483 0.0043 -0.0011 -0.5357 0.1278 0.1726 0.0006 -0.0889 -0.0120 0.0054 -0.1217 0.0464 -0.0588 0.0140 -0.0260 0.0134 0.1226 -0.0125 -0.0244 0.0122 259. (0.00030) RY*( 4) O 17 s( 13.33%)p 1.34( 17.82%)d 5.17( 68.85%) -0.0000 0.0013 0.3626 -0.0424 -0.0023 -0.0426 -0.1687 -0.0717 -0.0206 0.0012 0.3691 0.0666 -0.0286 -0.0008 0.0263 0.0129 0.0001 0.7614 -0.2405 0.1067 -0.0250 0.0125 -0.0036 0.1096 -0.0600 -0.1446 0.0483 260. (0.00024) RY*( 5) O 17 s( 0.76%)p 2.18( 1.65%)d99.99( 97.60%) -0.0000 0.0003 0.0758 -0.0424 0.0044 0.0089 0.0016 0.0308 0.0267 -0.0010 0.0587 0.0845 0.0451 -0.0182 0.0224 -0.0118 0.0337 -0.1875 0.0671 0.9136 -0.1918 0.2379 -0.0889 -0.0103 0.0001 -0.0163 -0.0032 261. (0.00018) RY*( 6) O 17 s( 16.80%)p 3.28( 55.07%)d 1.67( 28.13%) -0.0000 0.0022 0.3442 -0.2222 0.0121 0.0243 0.0050 -0.0355 0.1235 -0.0081 0.6036 0.4016 0.0695 0.0028 0.0347 0.0413 -0.0094 -0.3914 0.2144 -0.2019 0.0472 -0.0257 0.0192 -0.1786 -0.0070 -0.0773 -0.0140 262. (0.00013) RY*( 7) O 17 s( 4.24%)p 5.07( 21.50%)d17.50( 74.25%) 0.0000 0.0233 -0.0276 0.2026 0.0085 0.0081 -0.0344 -0.1275 0.0338 0.0684 0.2782 -0.1388 0.3079 0.0026 0.0107 0.0034 0.0096 -0.1961 -0.0398 -0.0193 0.0004 -0.0430 -0.0040 0.8115 0.0257 0.1947 0.0565 263. (0.00007) RY*( 8) O 17 s( 3.20%)p29.79( 95.29%)d 0.47( 1.51%) 264. (0.00003) RY*( 9) O 17 s( 0.03%)p99.99( 84.44%)d99.99( 15.52%) 265. (0.00004) RY*(10) O 17 s( 11.44%)p 6.14( 70.18%)d 1.61( 18.38%) 266. (0.00002) RY*(11) O 17 s( 5.44%)p 6.79( 36.94%)d10.59( 57.62%) 267. (0.00000) RY*(12) O 17 s( 0.01%)p 1.00( 99.29%)d 0.01( 0.70%) 268. (0.00000) RY*(13) O 17 s( 99.87%)p 0.00( 0.12%)d 0.00( 0.00%) 269. (0.00000) RY*(14) O 17 s( 0.11%)p14.49( 1.59%)d99.99( 98.30%) 270. (0.00001) RY*(15) O 17 s( 2.09%)p29.85( 62.48%)d16.93( 35.43%) 271. (0.00000) RY*(16) O 17 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 272. (0.00000) RY*(17) O 17 s( 0.03%)p99.99( 7.46%)d99.99( 92.52%) 273. (0.00000) RY*(18) O 17 s( 0.00%)p 1.00( 13.58%)d 6.36( 86.42%) 274. (0.00000) RY*(19) O 17 s( 0.45%)p99.99( 96.91%)d 5.82( 2.64%) 275. (0.00000) RY*(20) O 17 s( 0.23%)p 1.12( 0.26%)d99.99( 99.51%) 276. (0.00001) RY*(21) O 17 s( 82.88%)p 0.09( 7.55%)d 0.12( 9.57%) 277. (0.00000) RY*(22) O 17 s( 0.04%)p23.35( 0.92%)d99.99( 99.04%) 278. (0.00227) RY*( 1) C 18 s( 10.01%)p 8.66( 86.61%)d 0.34( 3.38%) -0.0000 -0.0005 0.3163 0.0003 0.0007 0.0062 0.8282 0.0078 -0.0412 -0.0146 0.4016 0.1239 0.0386 -0.0006 -0.0009 0.0038 0.0023 0.0672 -0.0575 0.0022 0.0030 0.0007 0.0017 -0.0304 -0.1406 -0.0166 0.0707 279. (0.00071) RY*( 2) C 18 s( 0.00%)p 1.00( 79.49%)d 0.26( 20.51%) -0.0000 -0.0000 0.0033 0.0049 0.0004 -0.0004 0.0155 0.0039 0.0024 0.0008 -0.0329 -0.0048 -0.0028 -0.0240 0.8655 0.1674 0.1256 0.0116 0.0066 -0.1466 -0.1160 0.3922 0.1225 0.0117 0.0013 0.0289 0.0113 280. (0.00047) RY*( 3) C 18 s( 37.69%)p 1.58( 59.49%)d 0.07( 2.82%) -0.0000 -0.0024 0.3830 0.4796 -0.0114 0.0126 0.0779 0.0682 -0.3271 -0.0133 -0.5535 0.1783 0.3712 -0.0005 -0.0250 0.0036 0.0182 -0.0885 0.0677 0.0006 0.0019 -0.0010 0.0003 -0.1061 0.0256 0.0381 -0.0486 281. (0.00023) RY*( 4) C 18 s( 36.77%)p 1.51( 55.48%)d 0.21( 7.75%) 0.0000 0.0039 -0.0979 0.5984 0.0060 -0.0215 -0.3226 0.0097 -0.0488 0.0136 0.6173 0.2354 0.1019 0.0010 0.0282 0.0051 0.0045 -0.1639 0.0083 -0.0084 0.0083 0.0102 -0.0029 -0.1584 -0.1061 -0.0883 0.0782 282. (0.00013) RY*( 5) C 18 s( 0.01%)p 1.00( 39.89%)d 1.51( 60.10%) 0.0000 -0.0000 0.0069 -0.0031 0.0017 0.0003 0.0048 -0.0117 0.0096 -0.0004 -0.0127 0.0153 -0.0046 0.0106 0.2662 -0.5676 0.0721 0.0063 -0.0194 -0.4522 0.4705 -0.3095 -0.2787 -0.0132 -0.0038 -0.0041 -0.0336 283. (0.00011) RY*( 6) C 18 s( 19.20%)p 0.84( 16.06%)d 3.37( 64.74%) -0.0000 0.0038 -0.2516 0.3571 0.0343 0.0245 0.1085 -0.2864 -0.0356 0.0034 -0.1369 0.1060 -0.1867 -0.0004 -0.0073 0.0052 -0.0046 0.6539 -0.3041 0.0078 -0.0094 0.0012 -0.0085 0.1328 0.1940 -0.2588 0.0692 284. (0.00004) RY*( 7) C 18 s( 5.67%)p 3.98( 22.57%)d12.67( 71.76%) 285. (0.00001) RY*( 8) C 18 s( 0.05%)p99.99( 41.01%)d99.99( 58.94%) 286. (0.00001) RY*( 9) C 18 s( 7.10%)p 6.64( 47.14%)d 6.44( 45.76%) 287. (0.00000) RY*(10) C 18 s( 51.87%)p 0.86( 44.72%)d 0.07( 3.40%) 288. (0.00000) RY*(11) C 18 s( 9.58%)p 8.10( 77.57%)d 1.34( 12.84%) 289. (0.00001) RY*(12) C 18 s( 0.02%)p99.99( 21.99%)d99.99( 77.99%) 290. (0.00001) RY*(13) C 18 s( 8.32%)p10.50( 87.38%)d 0.52( 4.30%) 291. (0.00000) RY*(14) C 18 s( 1.39%)p 0.84( 1.17%)d70.02( 97.44%) 292. (0.00000) RY*(15) C 18 s( 99.63%)p 0.00( 0.16%)d 0.00( 0.21%) 293. (0.00001) RY*(16) C 18 s( 0.00%)p 1.00( 24.74%)d 3.04( 75.26%) 294. (0.00000) RY*(17) C 18 s( 0.02%)p99.99( 88.84%)d99.99( 11.14%) 295. (0.00001) RY*(18) C 18 s( 0.00%)p 1.00( 3.77%)d25.49( 96.22%) 296. (0.00000) RY*(19) C 18 s( 8.52%)p10.64( 90.69%)d 0.09( 0.79%) 297. (0.00000) RY*(20) C 18 s( 0.76%)p 7.65( 5.82%)d99.99( 93.42%) 298. (0.00000) RY*(21) C 18 s( 3.21%)p 1.32( 4.23%)d28.87( 92.57%) 299. (0.00000) RY*(22) C 18 s( 0.12%)p13.56( 1.61%)d99.99( 98.27%) 300. (0.00057) RY*( 1) H 19 s( 92.64%)p 0.08( 7.36%) -0.0038 0.9623 0.0181 0.2596 -0.0787 -0.0078 301. (0.00015) RY*( 2) H 19 s( 46.14%)p 1.17( 53.86%) -0.0003 -0.1270 0.6673 0.2105 -0.7024 -0.0309 302. (0.00010) RY*( 3) H 19 s( 0.00%)p 1.00(100.00%) 303. (0.00006) RY*( 4) H 19 s( 54.32%)p 0.84( 45.68%) 304. (0.00001) RY*( 5) H 19 s( 6.93%)p13.43( 93.07%) 305. (0.00102) RY*( 1) H 20 s( 98.23%)p 0.02( 1.77%) -0.0030 0.9911 0.0007 0.0827 -0.0890 -0.0540 306. (0.00019) RY*( 2) H 20 s( 77.82%)p 0.29( 22.18%) 0.0019 -0.0131 0.8821 0.0699 -0.2937 0.3614 307. (0.00011) RY*( 3) H 20 s( 0.89%)p99.99( 99.11%) -0.0002 0.0852 0.0411 -0.9922 -0.0206 0.0781 308. (0.00008) RY*( 4) H 20 s( 18.86%)p 4.30( 81.14%) 309. (0.00004) RY*( 5) H 20 s( 4.22%)p22.69( 95.78%) 310. (0.00103) RY*( 1) H 21 s( 98.23%)p 0.02( 1.77%) -0.0030 0.9911 0.0008 0.0848 -0.0923 0.0444 311. (0.00020) RY*( 2) H 21 s( 78.01%)p 0.28( 21.99%) 0.0019 -0.0135 0.8831 0.0568 -0.2683 -0.3804 312. (0.00011) RY*( 3) H 21 s( 0.89%)p99.99( 99.11%) -0.0002 0.0851 0.0404 -0.9944 -0.0206 -0.0432 313. (0.00008) RY*( 4) H 21 s( 18.90%)p 4.29( 81.10%) 314. (0.00004) RY*( 5) H 21 s( 3.99%)p24.04( 96.01%) 315. (0.00138) RY*( 1) H 22 s( 97.04%)p 0.03( 2.96%) -0.0045 0.9850 0.0127 -0.1585 0.0649 0.0162 316. (0.00030) RY*( 2) H 22 s( 65.89%)p 0.52( 34.11%) -0.0013 -0.0936 0.8063 -0.3739 0.3996 -0.2040 317. (0.00009) RY*( 3) H 22 s( 24.49%)p 3.08( 75.51%) 318. (0.00005) RY*( 4) H 22 s( 6.33%)p14.80( 93.67%) 319. (0.00003) RY*( 5) H 22 s( 6.28%)p14.93( 93.72%) 320. (0.00138) RY*( 1) H 23 s( 97.06%)p 0.03( 2.94%) -0.0045 0.9851 0.0126 -0.1578 0.0670 -0.0060 321. (0.00029) RY*( 2) H 23 s( 65.33%)p 0.53( 34.67%) -0.0013 -0.0940 0.8028 -0.3675 0.3875 0.2480 322. (0.00009) RY*( 3) H 23 s( 24.82%)p 3.03( 75.18%) 323. (0.00005) RY*( 4) H 23 s( 6.48%)p14.44( 93.52%) 324. (0.00003) RY*( 5) H 23 s( 6.36%)p14.73( 93.64%) 325. (0.03101) BD*( 1) C 1 - O 2 ( 69.09%) 0.8312* C 1 s( 20.03%)p 3.98( 79.70%)d 0.01( 0.27%) -0.0001 -0.4465 0.0310 -0.0020 0.0011 -0.8144 0.0203 0.0087 0.0017 -0.3638 0.0293 -0.0078 0.0026 0.0019 0.0008 -0.0005 0.0001 -0.0261 -0.0140 0.0005 -0.0004 0.0000 0.0000 -0.0329 0.0000 0.0262 0.0037 ( 30.91%) -0.5560* O 2 s( 28.52%)p 2.50( 71.43%)d 0.00( 0.05%) 0.0000 -0.5337 0.0198 -0.0002 -0.0000 0.7571 -0.0183 -0.0093 0.0027 0.3750 0.0060 -0.0039 -0.0021 -0.0006 0.0006 0.0000 -0.0001 -0.0180 -0.0043 -0.0003 -0.0001 -0.0005 0.0001 0.0011 -0.0024 0.0127 0.0004 326. (0.00767) BD*( 1) C 1 - C 18 ( 49.70%) 0.7050* C 1 s( 30.67%)p 2.26( 69.24%)d 0.00( 0.08%) 0.0000 -0.5528 0.0334 0.0014 -0.0002 0.5725 -0.0081 -0.0116 0.0008 -0.6028 0.0010 0.0075 -0.0032 -0.0322 0.0002 0.0005 -0.0001 0.0247 -0.0002 0.0012 -0.0000 -0.0015 0.0001 0.0074 -0.0014 0.0130 -0.0003 ( 50.30%) -0.7092* C 18 s( 29.23%)p 2.42( 70.65%)d 0.00( 0.11%) -0.0003 -0.5401 0.0233 -0.0023 0.0000 -0.5843 0.0088 -0.0083 0.0017 0.6030 -0.0128 0.0107 -0.0011 0.0324 -0.0006 0.0005 -0.0001 0.0283 -0.0028 0.0016 -0.0002 -0.0016 0.0002 -0.0002 0.0003 0.0179 -0.0033 327. (0.02191) BD*( 1) C 1 - H 22 ( 40.47%) 0.6361* C 1 s( 24.79%)p 3.03( 75.10%)d 0.00( 0.11%) 0.0000 -0.4974 -0.0228 -0.0000 -0.0002 0.0608 -0.0002 0.0058 0.0019 0.4736 -0.0017 0.0014 -0.0008 0.7229 0.0153 0.0073 0.0015 0.0011 -0.0018 -0.0047 0.0014 -0.0230 -0.0028 0.0098 -0.0002 -0.0214 0.0005 ( 59.53%) -0.7716* H 22 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0036 0.0004 -0.0006 -0.0123 -0.0133 328. (0.02193) BD*( 1) C 1 - H 23 ( 40.48%) 0.6363* C 1 s( 24.78%)p 3.03( 75.11%)d 0.00( 0.11%) 0.0000 -0.4973 -0.0228 -0.0001 -0.0002 0.0348 -0.0007 0.0055 0.0018 0.5244 -0.0006 0.0019 -0.0007 -0.6889 -0.0154 -0.0074 -0.0016 0.0017 -0.0016 0.0031 -0.0015 0.0246 0.0027 0.0116 0.0000 -0.0187 0.0009 ( 59.52%) -0.7715* H 23 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0036 0.0004 -0.0002 -0.0132 0.0124 329. (0.10369) BD*( 1) O 2 - C 3 ( 30.93%) 0.5561* O 2 s( 31.93%)p 2.13( 67.99%)d 0.00( 0.08%) 0.0001 -0.5650 0.0055 -0.0011 0.0002 -0.6491 0.0121 0.0031 -0.0005 0.5073 -0.0018 -0.0023 -0.0027 0.0324 -0.0004 -0.0001 -0.0001 0.0230 0.0044 0.0013 0.0002 -0.0015 -0.0002 0.0034 0.0004 0.0144 0.0012 ( 69.07%) -0.8311* C 3 s( 26.68%)p 2.74( 73.12%)d 0.01( 0.20%) 0.0000 -0.5165 -0.0024 -0.0002 0.0017 0.7212 -0.0089 -0.0050 0.0054 -0.4568 0.0326 0.0028 -0.0096 -0.0331 0.0015 0.0002 -0.0005 0.0371 -0.0108 0.0024 -0.0007 -0.0017 0.0004 -0.0097 0.0041 0.0188 -0.0060 330. (0.05247) BD*( 1) C 3 - C 4 ( 50.92%) 0.7136* C 3 s( 39.56%)p 1.53( 60.40%)d 0.00( 0.04%) -0.0001 0.6287 0.0178 0.0018 0.0019 0.6835 0.0248 -0.0104 -0.0009 0.3690 -0.0006 -0.0040 0.0009 0.0008 -0.0006 -0.0001 0.0001 0.0173 -0.0060 0.0006 -0.0000 -0.0005 -0.0003 0.0052 -0.0048 -0.0004 0.0075 ( 49.08%) -0.7006* C 4 s( 32.13%)p 2.11( 67.75%)d 0.00( 0.12%) 0.0001 0.5669 -0.0006 0.0014 0.0011 -0.7119 0.0212 0.0042 0.0015 -0.4122 -0.0112 0.0073 -0.0024 -0.0062 -0.0003 0.0004 -0.0002 0.0234 0.0071 0.0005 0.0003 0.0008 -0.0003 0.0082 0.0030 -0.0227 0.0007 331. (0.02138) BD*( 1) C 3 - O 17 ( 64.98%) 0.8061* C 3 s( 33.74%)p 1.96( 66.18%)d 0.00( 0.09%) 0.0001 0.5802 -0.0270 -0.0025 -0.0023 -0.0987 0.0031 0.0010 -0.0006 -0.8043 0.0603 0.0077 0.0022 -0.0365 0.0023 0.0001 0.0002 0.0061 -0.0022 0.0003 0.0000 0.0019 -0.0008 -0.0228 0.0105 -0.0130 0.0068 ( 35.02%) -0.5917* O 17 s( 41.02%)p 1.43( 58.46%)d 0.01( 0.53%) 0.0000 0.6404 0.0020 -0.0095 -0.0000 0.0782 -0.0015 0.0012 -0.0004 0.7601 -0.0165 0.0010 -0.0028 0.0217 -0.0006 -0.0000 -0.0001 0.0103 0.0010 0.0004 0.0000 0.0043 0.0003 -0.0621 -0.0041 -0.0358 -0.0024 332. (0.31561) BD*( 2) C 3 - O 17 ( 71.90%) 0.8479* C 3 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) -0.0000 0.0036 0.0005 -0.0002 0.0001 0.0198 0.0007 -0.0001 -0.0005 -0.0451 -0.0010 -0.0011 0.0004 0.9971 0.0257 0.0263 -0.0153 -0.0007 0.0001 -0.0072 -0.0027 -0.0399 0.0021 -0.0019 0.0001 -0.0027 0.0002 ( 28.10%) -0.5301* O 17 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.36%) 0.0000 0.0047 0.0003 -0.0000 -0.0000 0.0236 -0.0002 -0.0000 -0.0001 -0.0348 -0.0002 -0.0002 0.0001 0.9972 -0.0081 0.0065 -0.0025 0.0012 0.0000 0.0048 0.0002 0.0600 0.0011 0.0022 0.0000 0.0038 0.0000 333. (0.01269) BD*( 1) C 4 - C 5 ( 50.52%) 0.7108* C 4 s( 37.22%)p 1.68( 62.65%)d 0.00( 0.13%) 0.0000 0.6094 0.0290 0.0001 -0.0004 0.6988 -0.0324 -0.0029 0.0012 -0.3698 0.0046 0.0056 -0.0027 -0.0188 0.0012 0.0001 -0.0002 -0.0173 -0.0102 -0.0016 -0.0003 0.0014 -0.0001 0.0070 0.0071 -0.0278 0.0014 ( 49.48%) -0.7034* C 5 s( 40.91%)p 1.44( 58.99%)d 0.00( 0.10%) -0.0000 0.6394 -0.0155 -0.0047 0.0004 -0.6443 0.0043 0.0064 0.0003 0.4175 0.0039 -0.0039 0.0027 0.0192 -0.0013 -0.0000 0.0003 -0.0200 -0.0045 -0.0015 0.0002 0.0003 0.0005 0.0027 0.0047 -0.0221 0.0084 334. (0.25069) BD*( 2) C 4 - C 5 ( 40.48%) 0.6363* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0005 0.0006 -0.0027 -0.0000 -0.0100 -0.0015 -0.0044 0.0022 0.0329 0.0031 -0.0006 0.0007 -0.9987 -0.0283 -0.0094 -0.0020 0.0008 -0.0000 -0.0044 -0.0069 0.0194 0.0005 0.0006 -0.0003 -0.0002 0.0012 ( 59.52%) -0.7715* C 5 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) -0.0001 -0.0051 -0.0053 -0.0046 -0.0011 -0.0257 -0.0055 -0.0019 0.0006 0.0137 -0.0012 -0.0027 -0.0007 -0.9989 -0.0203 -0.0135 -0.0025 -0.0030 0.0023 0.0185 0.0044 -0.0119 -0.0032 0.0006 -0.0014 -0.0033 0.0025 335. (0.01446) BD*( 1) C 4 - H 16 ( 39.26%) 0.6266* C 4 s( 30.61%)p 2.27( 69.34%)d 0.00( 0.05%) 0.0003 -0.5529 0.0206 0.0015 0.0007 0.0406 -0.0103 -0.0006 -0.0034 -0.8311 0.0057 0.0035 0.0026 -0.0280 0.0006 -0.0004 0.0003 -0.0014 0.0019 0.0004 -0.0001 -0.0011 -0.0007 0.0106 0.0126 0.0153 0.0012 ( 60.74%) -0.7793* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0019 -0.0002 -0.0010 0.0203 0.0009 336. (0.02407) BD*( 1) C 5 - N 6 ( 62.79%) 0.7924* C 5 s( 30.12%)p 2.32( 69.75%)d 0.00( 0.13%) -0.0001 0.5481 -0.0270 0.0059 0.0002 0.7624 -0.0427 -0.0013 -0.0013 0.3377 -0.0051 -0.0009 0.0012 -0.0176 0.0093 -0.0007 0.0001 0.0242 0.0035 0.0000 -0.0029 -0.0004 -0.0012 0.0168 0.0074 -0.0186 -0.0030 ( 37.21%) -0.6100* N 6 s( 36.41%)p 1.74( 63.47%)d 0.00( 0.12%) 0.0000 0.6034 0.0022 0.0033 0.0002 -0.7388 0.0073 0.0020 -0.0005 -0.2963 0.0078 -0.0001 -0.0001 0.0305 0.0027 -0.0009 -0.0001 0.0163 0.0021 -0.0079 0.0010 -0.0043 0.0011 0.0194 0.0012 -0.0210 0.0030 337. (0.01847) BD*( 1) C 5 - H 15 ( 39.21%) 0.6262* C 5 s( 29.00%)p 2.45( 70.93%)d 0.00( 0.07%) -0.0004 0.5377 0.0285 0.0001 -0.0006 -0.0125 0.0083 0.0012 0.0009 -0.8418 -0.0173 0.0010 0.0020 -0.0141 0.0012 -0.0001 0.0001 -0.0019 0.0026 0.0012 -0.0004 0.0004 0.0000 -0.0220 -0.0040 -0.0143 0.0042 ( 60.79%) -0.7797* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0029 0.0001 0.0056 0.0207 0.0004 338. (0.01444) BD*( 1) N 6 - C 7 ( 36.88%) 0.6073* N 6 s( 30.93%)p 2.23( 68.98%)d 0.00( 0.09%) 0.0001 -0.5561 -0.0008 0.0024 0.0002 -0.6544 0.0058 0.0032 0.0011 0.4816 0.0007 -0.0044 0.0002 -0.1719 -0.0024 0.0013 0.0002 0.0163 0.0033 -0.0136 0.0020 0.0109 -0.0016 -0.0020 -0.0019 0.0169 -0.0045 ( 63.12%) -0.7945* C 7 s( 24.62%)p 3.05( 75.19%)d 0.01( 0.19%) -0.0001 -0.4957 -0.0238 0.0012 -0.0005 0.6814 -0.0295 -0.0041 0.0007 -0.5097 0.0255 0.0030 0.0001 0.1611 -0.0151 0.0014 -0.0001 0.0331 0.0012 -0.0110 -0.0011 0.0072 0.0018 -0.0103 0.0001 0.0221 -0.0008 339. (0.02023) BD*( 1) N 6 - C 11 ( 37.07%) 0.6088* N 6 s( 30.62%)p 2.26( 69.29%)d 0.00( 0.09%) 0.0001 -0.5534 -0.0008 0.0015 0.0001 -0.1239 0.0059 0.0018 0.0005 -0.8221 0.0042 0.0093 0.0005 -0.0393 -0.0036 0.0003 0.0002 -0.0019 -0.0019 -0.0025 0.0011 -0.0088 0.0013 0.0181 0.0031 0.0207 -0.0047 ( 62.93%) -0.7933* C 11 s( 24.48%)p 3.08( 75.34%)d 0.01( 0.19%) -0.0001 -0.4942 -0.0224 -0.0065 -0.0009 0.1307 -0.0010 -0.0027 0.0000 0.8565 -0.0429 -0.0028 0.0011 0.0281 -0.0087 0.0036 -0.0002 -0.0094 -0.0002 -0.0002 -0.0004 -0.0023 -0.0012 0.0340 0.0016 0.0249 -0.0015 340. (0.00549) BD*( 1) C 7 - H 8 ( 39.79%) 0.6308* C 7 s( 25.18%)p 2.97( 74.71%)d 0.00( 0.11%) -0.0001 0.5018 -0.0020 -0.0023 -0.0004 -0.2193 -0.0159 0.0042 -0.0006 -0.8239 -0.0065 0.0002 0.0004 -0.1411 -0.0033 -0.0002 -0.0002 0.0189 -0.0008 0.0023 -0.0001 0.0099 0.0001 -0.0205 -0.0008 -0.0131 -0.0006 ( 60.21%) -0.7759* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0006 0.0001 0.0003 0.0176 0.0022 341. (0.01209) BD*( 1) C 7 - H 9 ( 40.23%) 0.6343* C 7 s( 25.05%)p 2.99( 74.84%)d 0.00( 0.10%) 0.0001 -0.5005 0.0041 0.0006 0.0002 -0.6516 -0.0012 -0.0006 0.0007 -0.2209 -0.0149 0.0032 -0.0008 0.5242 0.0071 0.0028 0.0006 -0.0135 0.0009 0.0259 0.0008 0.0083 0.0007 -0.0101 -0.0011 -0.0025 -0.0008 ( 59.77%) -0.7731* H 9 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0020 0.0000 0.0142 0.0015 -0.0091 342. (0.02088) BD*( 1) C 7 - H 10 ( 40.36%) 0.6353* C 7 s( 25.19%)p 2.97( 74.71%)d 0.00( 0.10%) 0.0001 -0.5018 0.0076 -0.0035 -0.0002 -0.2432 0.0076 0.0004 0.0010 -0.0998 -0.0124 -0.0002 0.0001 -0.8232 -0.0083 -0.0055 -0.0006 -0.0042 0.0008 -0.0134 -0.0009 -0.0065 -0.0003 0.0006 -0.0007 -0.0272 -0.0019 ( 59.64%) -0.7723* H 10 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0050 -0.0001 0.0060 -0.0003 0.0160 343. (0.01076) BD*( 1) C 11 - H 12 ( 39.58%) 0.6292* C 11 s( 25.27%)p 2.95( 74.63%)d 0.00( 0.10%) 0.0001 -0.5027 0.0023 0.0026 0.0003 0.5295 0.0131 -0.0057 -0.0003 -0.3881 0.0059 -0.0024 0.0005 0.5612 0.0078 0.0032 0.0007 0.0140 -0.0007 -0.0206 -0.0020 0.0156 0.0000 -0.0096 0.0012 -0.0058 -0.0001 ( 60.42%) -0.7773* H 12 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0022 0.0001 -0.0086 0.0107 -0.0109 344. (0.01961) BD*( 1) C 11 - H 13 ( 40.07%) 0.6330* C 11 s( 25.35%)p 2.94( 74.55%)d 0.00( 0.10%) 0.0001 -0.5034 0.0094 -0.0006 -0.0001 0.1584 0.0050 -0.0009 0.0000 -0.2869 0.0122 -0.0017 0.0009 -0.7986 -0.0124 -0.0058 -0.0009 0.0037 -0.0001 0.0078 0.0017 -0.0157 -0.0009 -0.0014 0.0008 -0.0250 -0.0014 ( 59.93%) -0.7741* H 13 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0056 0.0001 -0.0025 0.0073 0.0148 345. (0.00617) BD*( 1) C 11 - H 14 ( 40.08%) 0.6331* C 11 s( 24.95%)p 3.00( 74.95%)d 0.00( 0.10%) 0.0001 -0.4995 0.0006 0.0023 0.0003 -0.8221 -0.0126 0.0023 0.0010 -0.1684 0.0114 -0.0042 0.0006 0.2121 0.0021 0.0025 0.0004 -0.0046 -0.0013 0.0133 0.0001 0.0025 0.0004 -0.0263 0.0002 0.0124 -0.0003 ( 59.92%) -0.7740* H 14 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0008 -0.0001 0.0152 0.0074 -0.0043 346. (0.00447) BD*( 1) C 18 - H 19 ( 40.03%) 0.6327* C 18 s( 23.20%)p 3.31( 76.70%)d 0.00( 0.10%) -0.0001 0.4816 0.0078 -0.0005 0.0003 -0.8034 0.0025 0.0057 0.0006 -0.3483 -0.0136 0.0010 -0.0007 0.0024 -0.0005 -0.0001 -0.0000 0.0213 0.0012 -0.0001 0.0000 0.0002 -0.0002 0.0138 0.0024 -0.0174 0.0012 ( 59.97%) -0.7744* H 19 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0000 0.0001 0.0160 0.0046 -0.0001 347. (0.00874) BD*( 1) C 18 - H 20 ( 39.84%) 0.6312* C 18 s( 23.81%)p 3.20( 76.10%)d 0.00( 0.09%) 0.0000 -0.4879 -0.0068 0.0005 0.0001 -0.0861 -0.0083 -0.0021 0.0014 -0.4806 0.0049 0.0017 0.0000 -0.7228 -0.0090 0.0018 -0.0015 -0.0025 -0.0020 -0.0065 0.0009 -0.0236 -0.0013 0.0055 0.0011 -0.0171 -0.0011 ( 60.16%) -0.7756* H 20 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0015 0.0000 0.0009 0.0096 0.0128 348. (0.00874) BD*( 1) C 18 - H 21 ( 39.84%) 0.6312* C 18 s( 23.81%)p 3.20( 76.10%)d 0.00( 0.09%) 0.0000 -0.4879 -0.0068 0.0005 0.0001 -0.0600 -0.0080 -0.0021 0.0015 -0.5312 0.0042 0.0018 -0.0001 0.6892 0.0096 -0.0016 0.0015 -0.0020 -0.0019 0.0051 -0.0011 0.0252 0.0014 0.0075 0.0012 -0.0144 -0.0008 ( 60.16%) -0.7757* H 21 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0015 0.0000 0.0004 0.0105 -0.0121 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 - O 2 90.0 26.2 90.2 23.4 2.7 -- -- -- 2. BD ( 1) C 1 - C 18 87.8 133.9 87.8 132.8 1.0 -- -- -- 3. BD ( 1) C 1 - H 22 145.6 261.0 147.4 261.8 1.8 -- -- -- 4. BD ( 1) C 1 - H 23 38.2 264.6 36.4 265.5 1.8 -- -- -- 5. BD ( 1) O 2 - C 3 92.3 322.1 -- -- -- 87.8 148.8 6.8 6. BD ( 1) C 3 - C 4 89.6 31.1 90.0 27.7 3.4 -- -- -- 7. BD ( 1) C 3 - O 17 92.1 264.4 92.6 262.6 1.8 -- -- -- 8. BD ( 2) C 3 - O 17 92.1 264.4 2.8 293.2 89.7 2.4 303.6 89.8 9. BD ( 1) C 4 - C 5 91.5 330.0 91.3 331.4 1.5 88.6 146.4 3.5 10. BD ( 2) C 4 - C 5 91.5 330.0 2.1 290.8 89.8 1.9 344.4 90.3 11. BD ( 1) C 4 - H 16 87.8 93.3 88.1 91.8 1.5 -- -- -- 12. BD ( 1) C 5 - N 6 92.2 22.2 90.6 24.9 3.1 -- -- -- 13. BD ( 1) C 5 - H 15 90.4 267.2 90.9 269.9 2.7 -- -- -- 14. BD ( 1) N 6 - C 7 78.6 323.5 -- -- -- 100.3 143.4 1.1 15. BD ( 1) N 6 - C 11 87.3 81.8 -- -- -- 91.6 261.1 1.3 16. BD ( 1) C 7 - H 8 99.3 255.7 99.5 254.4 1.3 -- -- -- 17. BD ( 1) C 7 - H 9 126.8 17.3 127.6 19.7 2.1 -- -- -- 18. BD ( 1) C 7 - H 10 18.5 16.7 17.2 25.6 3.0 -- -- -- 19. BD ( 1) C 11 - H 12 130.3 142.4 131.0 144.4 1.6 -- -- -- 20. BD ( 1) C 11 - H 13 23.8 116.4 21.4 120.5 2.9 -- -- -- 21. BD ( 1) C 11 - H 14 104.2 12.5 104.4 10.9 1.5 -- -- -- 35. LP ( 1) O 2 -- -- 87.8 86.2 -- -- -- -- 36. LP ( 2) O 2 -- -- 177.5 116.2 -- -- -- -- 37. LP ( 1) N 6 -- -- 173.3 325.9 -- -- -- -- 38. LP ( 1) O 17 -- -- 92.2 264.3 -- -- -- -- 39. LP ( 2) O 17 -- -- 88.4 174.1 -- -- -- -- 329. BD*( 1) O 2 - C 3 92.3 322.1 -- -- -- 87.8 148.8 6.8 332. BD*( 2) C 3 - O 17 92.1 264.4 2.8 293.2 89.7 2.4 303.6 89.8 334. BD*( 2) C 4 - C 5 91.5 330.0 2.1 290.8 89.8 1.9 344.4 90.3 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 - O 2 / 84. RY*( 1) C 3 1.30 1.96 0.045 1. BD ( 1) C 1 - O 2 / 90. RY*( 7) C 3 0.72 2.80 0.040 1. BD ( 1) C 1 - O 2 /106. RY*( 1) C 4 0.52 2.16 0.030 1. BD ( 1) C 1 - O 2 /330. BD*( 1) C 3 - C 4 2.16 1.27 0.047 1. BD ( 1) C 1 - O 2 /346. BD*( 1) C 18 - H 19 1.15 1.20 0.033 2. BD ( 1) C 1 - C 18 / 62. RY*( 1) O 2 1.57 1.40 0.042 2. BD ( 1) C 1 - C 18 /329. BD*( 1) O 2 - C 3 2.16 0.99 0.042 3. BD ( 1) C 1 - H 22 / 63. RY*( 2) O 2 0.67 1.38 0.027 3. BD ( 1) C 1 - H 22 /325. BD*( 1) C 1 - O 2 0.57 0.78 0.019 3. BD ( 1) C 1 - H 22 /347. BD*( 1) C 18 - H 20 2.68 0.91 0.044 4. BD ( 1) C 1 - H 23 / 63. RY*( 2) O 2 0.68 1.38 0.028 4. BD ( 1) C 1 - H 23 /325. BD*( 1) C 1 - O 2 0.57 0.78 0.019 4. BD ( 1) C 1 - H 23 /348. BD*( 1) C 18 - H 21 2.68 0.91 0.044 5. BD ( 1) O 2 - C 3 / 41. RY*( 2) C 1 0.76 1.98 0.035 5. BD ( 1) O 2 - C 3 / 43. RY*( 4) C 1 0.60 2.13 0.032 5. BD ( 1) O 2 - C 3 /106. RY*( 1) C 4 1.24 2.24 0.047 5. BD ( 1) O 2 - C 3 /278. RY*( 1) C 18 0.55 1.68 0.027 5. BD ( 1) O 2 - C 3 /326. BD*( 1) C 1 - C 18 0.94 1.28 0.031 5. BD ( 1) O 2 - C 3 /333. BD*( 1) C 4 - C 5 1.49 1.50 0.042 6. BD ( 1) C 3 - C 4 / 40. RY*( 1) C 1 0.54 1.75 0.028 6. BD ( 1) C 3 - C 4 / 64. RY*( 3) O 2 0.92 1.65 0.035 6. BD ( 1) C 3 - C 4 /128. RY*( 1) C 5 2.17 1.85 0.057 6. BD ( 1) C 3 - C 4 /256. RY*( 1) O 17 0.86 1.82 0.035 6. BD ( 1) C 3 - C 4 /325. BD*( 1) C 1 - O 2 3.42 0.94 0.051 6. BD ( 1) C 3 - C 4 /331. BD*( 1) C 3 - O 17 2.06 1.28 0.046 6. BD ( 1) C 3 - C 4 /333. BD*( 1) C 4 - C 5 2.21 1.28 0.048 6. BD ( 1) C 3 - C 4 /335. BD*( 1) C 4 - H 16 0.59 1.11 0.023 6. BD ( 1) C 3 - C 4 /336. BD*( 1) C 5 - N 6 4.84 1.15 0.067 7. BD ( 1) C 3 - O 17 / 84. RY*( 1) C 3 1.59 2.22 0.053 7. BD ( 1) C 3 - O 17 /106. RY*( 1) C 4 0.77 2.42 0.039 7. BD ( 1) C 3 - O 17 /330. BD*( 1) C 3 - C 4 2.30 1.53 0.054 7. BD ( 1) C 3 - O 17 /335. BD*( 1) C 4 - H 16 0.75 1.50 0.030 8. BD ( 2) C 3 - O 17 /108. RY*( 3) C 4 0.56 0.83 0.019 8. BD ( 2) C 3 - O 17 /332. BD*( 2) C 3 - O 17 1.18 0.38 0.021 8. BD ( 2) C 3 - O 17 /334. BD*( 2) C 4 - C 5 2.77 0.39 0.031 9. BD ( 1) C 4 - C 5 / 84. RY*( 1) C 3 2.61 1.90 0.063 9. BD ( 1) C 4 - C 5 /151. RY*( 2) N 6 1.75 2.12 0.055 9. BD ( 1) C 4 - C 5 /329. BD*( 1) O 2 - C 3 1.83 1.11 0.041 9. BD ( 1) C 4 - C 5 /330. BD*( 1) C 3 - C 4 1.92 1.21 0.043 9. BD ( 1) C 4 - C 5 /335. BD*( 1) C 4 - H 16 1.70 1.18 0.040 9. BD ( 1) C 4 - C 5 /336. BD*( 1) C 5 - N 6 2.48 1.22 0.049 9. BD ( 1) C 4 - C 5 /337. BD*( 1) C 5 - H 15 1.47 1.16 0.037 9. BD ( 1) C 4 - C 5 /338. BD*( 1) N 6 - C 7 3.62 1.06 0.055 10. BD ( 2) C 4 - C 5 / 88. RY*( 5) C 3 0.89 2.12 0.040 10. BD ( 2) C 4 - C 5 /150. RY*( 1) N 6 0.89 1.07 0.028 10. BD ( 2) C 4 - C 5 /332. BD*( 2) C 3 - O 17 25.39 0.29 0.080 10. BD ( 2) C 4 - C 5 /334. BD*( 2) C 4 - C 5 4.01 0.30 0.032 11. BD ( 1) C 4 - H 16 / 85. RY*( 2) C 3 0.94 2.10 0.040 11. BD ( 1) C 4 - H 16 /129. RY*( 2) C 5 1.63 1.82 0.049 11. BD ( 1) C 4 - H 16 /131. RY*( 4) C 5 0.59 1.88 0.030 11. BD ( 1) C 4 - H 16 /132. RY*( 5) C 5 0.66 1.81 0.031 11. BD ( 1) C 4 - H 16 /133. RY*( 6) C 5 0.92 2.89 0.046 11. BD ( 1) C 4 - H 16 /329. BD*( 1) O 2 - C 3 0.67 0.88 0.022 11. BD ( 1) C 4 - H 16 /331. BD*( 1) C 3 - O 17 4.50 1.14 0.064 11. BD ( 1) C 4 - H 16 /333. BD*( 1) C 4 - C 5 1.41 1.13 0.036 11. BD ( 1) C 4 - H 16 /336. BD*( 1) C 5 - N 6 0.54 1.00 0.021 11. BD ( 1) C 4 - H 16 /337. BD*( 1) C 5 - H 15 4.05 0.94 0.055 12. BD ( 1) C 5 - N 6 /106. RY*( 1) C 4 1.13 2.19 0.045 12. BD ( 1) C 5 - N 6 /172. RY*( 1) C 7 0.88 1.67 0.034 12. BD ( 1) C 5 - N 6 /330. BD*( 1) C 3 - C 4 1.10 1.31 0.034 12. BD ( 1) C 5 - N 6 /333. BD*( 1) C 4 - C 5 2.31 1.45 0.052 12. BD ( 1) C 5 - N 6 /338. BD*( 1) N 6 - C 7 1.26 1.16 0.034 12. BD ( 1) C 5 - N 6 /339. BD*( 1) N 6 - C 11 1.36 1.16 0.036 13. BD ( 1) C 5 - H 15 /107. RY*( 2) C 4 2.17 1.73 0.055 13. BD ( 1) C 5 - H 15 /109. RY*( 4) C 4 0.52 2.08 0.030 13. BD ( 1) C 5 - H 15 /115. RY*( 10) C 4 0.54 3.05 0.036 13. BD ( 1) C 5 - H 15 /151. RY*( 2) N 6 0.84 1.92 0.036 13. BD ( 1) C 5 - H 15 /152. RY*( 3) N 6 0.65 2.33 0.035 13. BD ( 1) C 5 - H 15 /330. BD*( 1) C 3 - C 4 0.66 1.00 0.023 13. BD ( 1) C 5 - H 15 /333. BD*( 1) C 4 - C 5 1.31 1.14 0.035 13. BD ( 1) C 5 - H 15 /335. BD*( 1) C 4 - H 16 5.09 0.97 0.063 13. BD ( 1) C 5 - H 15 /339. BD*( 1) N 6 - C 11 6.42 0.85 0.066 14. BD ( 1) N 6 - C 7 /128. RY*( 1) C 5 1.73 1.93 0.052 14. BD ( 1) N 6 - C 7 /210. RY*( 2) C 11 0.74 1.56 0.030 14. BD ( 1) N 6 - C 7 /333. BD*( 1) C 4 - C 5 2.52 1.36 0.052 14. BD ( 1) N 6 - C 7 /336. BD*( 1) C 5 - N 6 1.52 1.23 0.039 14. BD ( 1) N 6 - C 7 /339. BD*( 1) N 6 - C 11 0.63 1.08 0.023 14. BD ( 1) N 6 - C 7 /343. BD*( 1) C 11 - H 12 0.71 1.13 0.025 15. BD ( 1) N 6 - C 11 /128. RY*( 1) C 5 1.64 1.93 0.050 15. BD ( 1) N 6 - C 11 /129. RY*( 2) C 5 0.58 2.05 0.031 15. BD ( 1) N 6 - C 11 /172. RY*( 1) C 7 0.92 1.59 0.034 15. BD ( 1) N 6 - C 11 /336. BD*( 1) C 5 - N 6 1.66 1.23 0.041 15. BD ( 1) N 6 - C 11 /337. BD*( 1) C 5 - H 15 1.97 1.18 0.043 15. BD ( 1) N 6 - C 11 /338. BD*( 1) N 6 - C 7 0.59 1.07 0.022 15. BD ( 1) N 6 - C 11 /340. BD*( 1) C 7 - H 8 0.80 1.13 0.027 16. BD ( 1) C 7 - H 8 /339. BD*( 1) N 6 - C 11 4.07 0.87 0.053 17. BD ( 1) C 7 - H 9 /336. BD*( 1) C 5 - N 6 3.00 1.02 0.050 18. BD ( 1) C 7 - H 10 /150. RY*( 1) N 6 0.94 1.34 0.032 18. BD ( 1) C 7 - H 10 /336. BD*( 1) C 5 - N 6 0.99 1.02 0.029 19. BD ( 1) C 11 - H 12 /338. BD*( 1) N 6 - C 7 3.36 0.86 0.048 20. BD ( 1) C 11 - H 13 /150. RY*( 1) N 6 0.77 1.33 0.029 20. BD ( 1) C 11 - H 13 /338. BD*( 1) N 6 - C 7 0.65 0.86 0.021 21. BD ( 1) C 11 - H 14 /336. BD*( 1) C 5 - N 6 3.92 1.02 0.057 22. BD ( 1) C 18 - H 19 /325. BD*( 1) C 1 - O 2 4.09 0.77 0.050 23. BD ( 1) C 18 - H 20 /325. BD*( 1) C 1 - O 2 0.63 0.77 0.020 23. BD ( 1) C 18 - H 20 /327. BD*( 1) C 1 - H 22 2.44 0.90 0.042 24. BD ( 1) C 18 - H 21 /325. BD*( 1) C 1 - O 2 0.63 0.77 0.020 24. BD ( 1) C 18 - H 21 /328. BD*( 1) C 1 - H 23 2.45 0.90 0.042 25. CR ( 1) C 1 /281. RY*( 4) C 18 0.79 10.85 0.083 25. CR ( 1) C 1 /325. BD*( 1) C 1 - O 2 1.44 10.37 0.110 25. CR ( 1) C 1 /329. BD*( 1) O 2 - C 3 0.79 10.46 0.083 26. CR ( 1) O 2 / 40. RY*( 1) C 1 0.61 20.03 0.099 26. CR ( 1) O 2 / 84. RY*( 1) C 3 1.39 20.11 0.150 26. CR ( 1) O 2 / 85. RY*( 2) C 3 1.25 20.53 0.143 27. CR ( 1) C 3 /107. RY*( 2) C 4 0.80 11.37 0.085 27. CR ( 1) C 3 /325. BD*( 1) C 1 - O 2 1.08 10.44 0.095 27. CR ( 1) C 3 /333. BD*( 1) C 4 - C 5 0.51 10.78 0.066 28. CR ( 1) C 4 / 85. RY*( 2) C 3 1.13 11.60 0.102 28. CR ( 1) C 4 /129. RY*( 2) C 5 1.30 11.32 0.108 28. CR ( 1) C 4 /251. RY*( 1) H 16 0.50 11.22 0.067 28. CR ( 1) C 4 /331. BD*( 1) C 3 - O 17 0.91 10.64 0.088 28. CR ( 1) C 4 /333. BD*( 1) C 4 - C 5 0.62 10.63 0.073 28. CR ( 1) C 4 /336. BD*( 1) C 5 - N 6 0.88 10.50 0.086 29. CR ( 1) C 5 /106. RY*( 1) C 4 0.87 11.44 0.089 29. CR ( 1) C 5 /107. RY*( 2) C 4 1.20 11.28 0.104 29. CR ( 1) C 5 /152. RY*( 3) N 6 0.50 11.88 0.069 29. CR ( 1) C 5 /246. RY*( 1) H 15 0.53 11.30 0.069 29. CR ( 1) C 5 /333. BD*( 1) C 4 - C 5 0.65 10.69 0.074 29. CR ( 1) C 5 /335. BD*( 1) C 4 - H 16 0.63 10.52 0.073 29. CR ( 1) C 5 /338. BD*( 1) N 6 - C 7 1.22 10.40 0.101 29. CR ( 1) C 5 /339. BD*( 1) N 6 - C 11 1.32 10.40 0.105 30. CR ( 1) N 6 /129. RY*( 2) C 5 1.48 15.50 0.135 30. CR ( 1) N 6 /132. RY*( 5) C 5 0.57 15.49 0.084 30. CR ( 1) N 6 /174. RY*( 3) C 7 1.24 15.04 0.122 30. CR ( 1) N 6 /211. RY*( 3) C 11 0.96 15.25 0.108 30. CR ( 1) N 6 /333. BD*( 1) C 4 - C 5 0.65 14.81 0.088 31. CR ( 1) C 7 /336. BD*( 1) C 5 - N 6 0.95 10.57 0.090 31. CR ( 1) C 7 /339. BD*( 1) N 6 - C 11 0.82 10.41 0.083 32. CR ( 1) C 11 /336. BD*( 1) C 5 - N 6 0.94 10.56 0.090 32. CR ( 1) C 11 /338. BD*( 1) N 6 - C 7 0.80 10.40 0.082 33. CR ( 1) O 17 / 84. RY*( 1) C 3 6.23 19.98 0.316 33. CR ( 1) O 17 /330. BD*( 1) C 3 - C 4 0.92 19.30 0.121 34. CR ( 1) C 18 / 41. RY*( 2) C 1 1.02 11.12 0.095 35. LP ( 1) O 2 / 40. RY*( 1) C 1 1.70 1.64 0.048 35. LP ( 1) O 2 / 41. RY*( 2) C 1 0.71 1.65 0.031 35. LP ( 1) O 2 / 84. RY*( 1) C 3 2.99 1.72 0.064 35. LP ( 1) O 2 / 85. RY*( 2) C 3 1.26 2.14 0.047 35. LP ( 1) O 2 /326. BD*( 1) C 1 - C 18 0.91 0.95 0.027 35. LP ( 1) O 2 /327. BD*( 1) C 1 - H 22 0.54 0.96 0.020 35. LP ( 1) O 2 /328. BD*( 1) C 1 - H 23 0.52 0.96 0.020 35. LP ( 1) O 2 /331. BD*( 1) C 3 - O 17 7.01 1.18 0.081 35. LP ( 1) O 2 /346. BD*( 1) C 18 - H 19 0.70 0.95 0.023 36. LP ( 2) O 2 / 42. RY*( 3) C 1 0.79 1.39 0.031 36. LP ( 2) O 2 / 44. RY*( 5) C 1 0.59 1.52 0.028 36. LP ( 2) O 2 / 86. RY*( 3) C 3 1.50 2.52 0.058 36. LP ( 2) O 2 /327. BD*( 1) C 1 - H 22 4.80 0.71 0.054 36. LP ( 2) O 2 /328. BD*( 1) C 1 - H 23 4.83 0.71 0.055 36. LP ( 2) O 2 /332. BD*( 2) C 3 - O 17 43.71 0.33 0.111 37. LP ( 1) N 6 /129. RY*( 2) C 5 0.58 1.57 0.029 37. LP ( 1) N 6 /130. RY*( 3) C 5 1.53 1.88 0.052 37. LP ( 1) N 6 /173. RY*( 2) C 7 1.53 1.36 0.044 37. LP ( 1) N 6 /209. RY*( 1) C 11 1.32 1.23 0.039 37. LP ( 1) N 6 /334. BD*( 2) C 4 - C 5 49.51 0.29 0.110 37. LP ( 1) N 6 /341. BD*( 1) C 7 - H 9 3.62 0.64 0.047 37. LP ( 1) N 6 /342. BD*( 1) C 7 - H 10 6.78 0.63 0.063 37. LP ( 1) N 6 /343. BD*( 1) C 11 - H 12 2.66 0.64 0.040 37. LP ( 1) N 6 /344. BD*( 1) C 11 - H 13 7.40 0.63 0.066 37. LP ( 1) N 6 /345. BD*( 1) C 11 - H 14 0.94 0.64 0.024 38. LP ( 1) O 17 / 84. RY*( 1) C 3 16.47 1.84 0.155 38. LP ( 1) O 17 / 85. RY*( 2) C 3 0.92 2.26 0.041 38. LP ( 1) O 17 /102. RY*( 19) C 3 1.49 3.46 0.064 38. LP ( 1) O 17 /329. BD*( 1) O 2 - C 3 1.11 1.04 0.031 38. LP ( 1) O 17 /330. BD*( 1) C 3 - C 4 2.83 1.15 0.051 39. LP ( 2) O 17 / 85. RY*( 2) C 3 0.61 1.82 0.031 39. LP ( 2) O 17 / 87. RY*( 4) C 3 1.73 3.17 0.069 39. LP ( 2) O 17 /259. RY*( 4) O 17 0.54 2.08 0.031 39. LP ( 2) O 17 /326. BD*( 1) C 1 - C 18 0.77 0.64 0.021 39. LP ( 2) O 17 /329. BD*( 1) O 2 - C 3 34.24 0.61 0.131 39. LP ( 2) O 17 /330. BD*( 1) C 3 - C 4 16.91 0.72 0.101 329. BD*( 1) O 2 - C 3 / 65. RY*( 4) O 2 0.97 0.88 0.114 329. BD*( 1) O 2 - C 3 / 85. RY*( 2) C 3 0.96 1.21 0.131 329. BD*( 1) O 2 - C 3 / 87. RY*( 4) C 3 0.51 2.55 0.140 329. BD*( 1) O 2 - C 3 /326. BD*( 1) C 1 - C 18 1.10 0.03 0.020 329. BD*( 1) O 2 - C 3 /327. BD*( 1) C 1 - H 22 0.51 0.03 0.014 329. BD*( 1) O 2 - C 3 /333. BD*( 1) C 4 - C 5 0.85 0.25 0.054 329. BD*( 1) O 2 - C 3 /335. BD*( 1) C 4 - H 16 2.98 0.08 0.055 329. BD*( 1) O 2 - C 3 /346. BD*( 1) C 18 - H 19 1.29 0.03 0.023 332. BD*( 2) C 3 - O 17 / 86. RY*( 3) C 3 1.28 2.19 0.118 332. BD*( 2) C 3 - O 17 / 95. RY*( 12) C 3 0.68 1.04 0.060 332. BD*( 2) C 3 - O 17 /257. RY*( 2) O 17 1.02 0.68 0.059 332. BD*( 2) C 3 - O 17 /272. RY*( 17) O 17 0.60 1.54 0.068 334. BD*( 2) C 4 - C 5 /108. RY*( 3) C 4 1.71 0.44 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H13NO2) 1. BD ( 1) C 1 - O 2 1.98987 -0.79673 330(v),84(v),346(v),90(v) 106(r) 2. BD ( 1) C 1 - C 18 1.99085 -0.62261 329(v),62(v) 3. BD ( 1) C 1 - H 22 1.98489 -0.50185 347(v),63(v),325(g) 4. BD ( 1) C 1 - H 23 1.98490 -0.50187 348(v),63(v),325(g) 5. BD ( 1) O 2 - C 3 1.99139 -0.87999 333(v),106(v),326(v),41(v) 43(v),278(r) 6. BD ( 1) C 3 - C 4 1.97418 -0.66182 336(v),325(v),333(g),128(v) 331(g),64(v),256(v),335(g) 40(r) 7. BD ( 1) C 3 - O 17 1.99556 -1.05338 330(g),84(g),106(v),335(v) 8. BD ( 2) C 3 - O 17 1.98966 -0.35839 334(v),332(g),108(v) 9. BD ( 1) C 4 - C 5 1.97783 -0.73404 338(v),84(v),336(g),330(g) 329(v),151(v),335(g),337(g) 10. BD ( 2) C 4 - C 5 1.86475 -0.26587 332(v),334(g),88(v),150(v) 11. BD ( 1) C 4 - H 16 1.97497 -0.51269 331(v),337(v),129(v),333(g) 85(v),133(v),329(v),132(v) 131(v),336(v) 12. BD ( 1) C 5 - N 6 1.98691 -0.83258 333(g),339(g),338(g),106(v) 330(v),172(v) 13. BD ( 1) C 5 - H 15 1.97133 -0.52527 339(v),335(v),107(v),333(g) 151(v),330(v),152(v),115(v) 109(v) 14. BD ( 1) N 6 - C 7 1.98777 -0.74722 333(v),128(v),336(g),210(v) 343(v),339(g) 15. BD ( 1) N 6 - C 11 1.98831 -0.74683 337(v),336(g),128(v),172(v) 340(v),338(g),129(v) 16. BD ( 1) C 7 - H 8 1.98981 -0.53731 339(v) 17. BD ( 1) C 7 - H 9 1.99098 -0.53459 336(v) 18. BD ( 1) C 7 - H 10 1.99082 -0.53231 336(v),150(v) 19. BD ( 1) C 11 - H 12 1.98888 -0.53174 338(v) 20. BD ( 1) C 11 - H 13 1.98980 -0.53015 150(v),338(v) 21. BD ( 1) C 11 - H 14 1.99043 -0.53568 336(v) 22. BD ( 1) C 18 - H 19 1.98288 -0.49709 325(v) 23. BD ( 1) C 18 - H 20 1.98829 -0.49571 327(v),325(v) 24. BD ( 1) C 18 - H 21 1.98828 -0.49570 328(v),325(v) 25. CR ( 1) C 1 1.99922 -10.08838 325(g),329(v),281(v) 26. CR ( 1) O 2 1.99972 -18.94332 84(v),85(v),40(v) 27. CR ( 1) C 3 1.99932 -10.15840 325(v),107(v),333(v) 28. CR ( 1) C 4 1.99901 -10.01613 129(v),85(v),331(v),336(v) 333(g),251(v) 29. CR ( 1) C 5 1.99911 -10.07298 339(v),338(v),107(v),106(v) 333(g),335(v),246(v),152(v) 30. CR ( 1) N 6 1.99933 -14.19172 129(v),174(v),211(v),333(v) 132(v) 31. CR ( 1) C 7 1.99934 -10.08188 336(v),339(v) 32. CR ( 1) C 11 1.99934 -10.07814 336(v),338(v) 33. CR ( 1) O 17 1.99975 -18.81852 84(v),330(v) 34. CR ( 1) C 18 1.99936 -10.01904 41(v) 35. LP ( 1) O 2 1.96635 -0.55614 331(v),84(v),40(v),85(v) 326(v),41(v),346(r),327(v) 328(v) 36. LP ( 2) O 2 1.80898 -0.30687 332(v),328(v),327(v),86(v) 42(v),44(v) 37. LP ( 1) N 6 1.68009 -0.26317 334(v),344(v),342(v),341(v) 343(v),173(v),130(v),209(v) 345(v),129(v) 38. LP ( 1) O 17 1.97848 -0.67299 84(v),330(v),102(v),329(v) 85(v) 39. LP ( 2) O 17 1.84940 -0.24203 329(v),330(v),87(v),326(r) 85(v),259(g) 40. RY*( 1) C 1 0.00389 1.08568 41. RY*( 2) C 1 0.00221 1.09660 42. RY*( 3) C 1 0.00191 1.07905 43. RY*( 4) C 1 0.00111 1.24532 44. RY*( 5) C 1 0.00101 1.21758 45. RY*( 6) C 1 0.00095 1.39230 46. RY*( 7) C 1 0.00031 1.98054 47. RY*( 8) C 1 0.00020 1.06340 48. RY*( 9) C 1 0.00018 1.61925 49. RY*( 10) C 1 0.00008 0.82339 50. RY*( 11) C 1 0.00004 2.58328 51. RY*( 12) C 1 0.00004 1.45345 52. RY*( 13) C 1 0.00000 22.65301 53. RY*( 14) C 1 0.00000 3.40084 54. RY*( 15) C 1 0.00001 2.20479 55. RY*( 16) C 1 0.00000 1.92473 56. RY*( 17) C 1 0.00000 1.95148 57. RY*( 18) C 1 0.00000 2.40607 58. RY*( 19) C 1 0.00000 1.53105 59. RY*( 20) C 1 0.00000 2.80095 60. RY*( 21) C 1 0.00000 2.37744 61. RY*( 22) C 1 0.00000 3.44439 62. RY*( 1) O 2 0.00531 0.77945 63. RY*( 2) O 2 0.00281 0.88065 64. RY*( 3) O 2 0.00155 0.98569 65. RY*( 4) O 2 0.00099 1.25453 66. RY*( 5) O 2 0.00061 1.43893 67. RY*( 6) O 2 0.00045 1.42066 68. RY*( 7) O 2 0.00019 2.47576 69. RY*( 8) O 2 0.00016 0.84236 70. RY*( 9) O 2 0.00011 3.24282 71. RY*( 10) O 2 0.00007 2.57098 72. RY*( 11) O 2 0.00001 4.55270 73. RY*( 12) O 2 0.00001 2.29365 74. RY*( 13) O 2 0.00002 2.27171 75. RY*( 14) O 2 0.00000 6.88184 76. RY*( 15) O 2 0.00000 49.53085 77. RY*( 16) O 2 0.00000 6.32435 78. RY*( 17) O 2 0.00001 1.98875 79. RY*( 18) O 2 0.00000 6.74399 80. RY*( 19) O 2 0.00000 4.90841 81. RY*( 20) O 2 0.00001 7.14188 82. RY*( 21) O 2 0.00000 3.97142 83. RY*( 22) O 2 0.00000 6.90939 84. RY*( 1) C 3 0.01993 1.16597 85. RY*( 2) C 3 0.00555 1.58240 86. RY*( 3) C 3 0.00318 2.21737 87. RY*( 4) C 3 0.00293 2.92475 88. RY*( 5) C 3 0.00166 1.85055 89. RY*( 6) C 3 0.00092 2.39983 90. RY*( 7) C 3 0.00054 2.00535 91. RY*( 8) C 3 0.00027 1.79475 92. RY*( 9) C 3 0.00020 0.71027 93. RY*( 10) C 3 0.00014 3.18595 94. RY*( 11) C 3 0.00009 6.28661 95. RY*( 12) C 3 0.00008 1.06408 96. RY*( 13) C 3 0.00004 6.47600 97. RY*( 14) C 3 0.00001 3.21076 98. RY*( 15) C 3 0.00002 3.85826 99. RY*( 16) C 3 0.00000 2.89396 100. RY*( 17) C 3 0.00000 2.82834 101. RY*( 18) C 3 0.00000 2.77148 102. RY*( 19) C 3 0.00001 2.78253 103. RY*( 20) C 3 0.00001 4.45270 104. RY*( 21) C 3 0.00000 5.76781 105. RY*( 22) C 3 0.00001 3.20302 106. RY*( 1) C 4 0.00411 1.36210 107. RY*( 2) C 4 0.00329 1.20661 108. RY*( 3) C 4 0.00235 0.47578 109. RY*( 4) C 4 0.00115 1.55361 110. RY*( 5) C 4 0.00043 1.57653 111. RY*( 6) C 4 0.00043 1.03280 112. RY*( 7) C 4 0.00032 1.99811 113. RY*( 8) C 4 0.00019 1.38936 114. RY*( 9) C 4 0.00015 2.02594 115. RY*( 10) C 4 0.00013 2.52898 116. RY*( 11) C 4 0.00011 2.29541 117. RY*( 12) C 4 0.00007 1.63740 118. RY*( 13) C 4 0.00005 2.88228 119. RY*( 14) C 4 0.00005 2.23421 120. RY*( 15) C 4 0.00003 1.23041 121. RY*( 16) C 4 0.00003 2.35666 122. RY*( 17) C 4 0.00002 2.38524 123. RY*( 18) C 4 0.00000 3.28656 124. RY*( 19) C 4 0.00000 2.72463 125. RY*( 20) C 4 0.00001 3.17848 126. RY*( 21) C 4 0.00000 20.69439 127. RY*( 22) C 4 0.00000 3.42612 128. RY*( 1) C 5 0.00616 1.18607 129. RY*( 2) C 5 0.00330 1.30795 130. RY*( 3) C 5 0.00204 1.61226 131. RY*( 4) C 5 0.00089 1.36897 132. RY*( 5) C 5 0.00072 1.29367 133. RY*( 6) C 5 0.00043 2.38134 134. RY*( 7) C 5 0.00032 1.70001 135. RY*( 8) C 5 0.00022 2.95751 136. RY*( 9) C 5 0.00018 1.98973 137. RY*( 10) C 5 0.00014 2.21784 138. RY*( 11) C 5 0.00011 2.23076 139. RY*( 12) C 5 0.00005 2.38050 140. RY*( 13) C 5 0.00004 2.66727 141. RY*( 14) C 5 0.00004 1.51983 142. RY*( 15) C 5 0.00002 2.33772 143. RY*( 16) C 5 0.00001 1.12464 144. RY*( 17) C 5 0.00002 1.61177 145. RY*( 18) C 5 0.00001 2.85816 146. RY*( 19) C 5 0.00000 17.95421 147. RY*( 20) C 5 0.00000 3.04773 148. RY*( 21) C 5 0.00000 3.30753 149. RY*( 22) C 5 0.00000 3.46814 150. RY*( 1) N 6 0.00559 0.80293 151. RY*( 2) N 6 0.00257 1.39045 152. RY*( 3) N 6 0.00117 1.80767 153. RY*( 4) N 6 0.00053 1.40061 154. RY*( 5) N 6 0.00048 1.19943 155. RY*( 6) N 6 0.00043 1.88360 156. RY*( 7) N 6 0.00026 2.77786 157. RY*( 8) N 6 0.00020 3.37992 158. RY*( 9) N 6 0.00017 3.00126 159. RY*( 10) N 6 0.00009 2.32715 160. RY*( 11) N 6 0.00007 2.22137 161. RY*( 12) N 6 0.00006 2.69670 162. RY*( 13) N 6 0.00002 3.57329 163. RY*( 14) N 6 0.00001 2.87148 164. RY*( 15) N 6 0.00002 3.34796 165. RY*( 16) N 6 0.00000 3.92250 166. RY*( 17) N 6 0.00000 1.56766 167. RY*( 18) N 6 0.00000 3.81704 168. RY*( 19) N 6 0.00000 34.70740 169. RY*( 20) N 6 0.00001 3.85049 170. RY*( 21) N 6 0.00000 0.89464 171. RY*( 22) N 6 0.00000 4.91892 172. RY*( 1) C 7 0.00246 0.83997 173. RY*( 2) C 7 0.00176 1.09563 174. RY*( 3) C 7 0.00059 0.85155 175. RY*( 4) C 7 0.00050 1.05763 176. RY*( 5) C 7 0.00027 0.98778 177. RY*( 6) C 7 0.00012 1.44623 178. RY*( 7) C 7 0.00012 1.02293 179. RY*( 8) C 7 0.00005 2.57008 180. RY*( 9) C 7 0.00001 2.79332 181. RY*( 10) C 7 0.00000 22.54866 182. RY*( 11) C 7 0.00001 1.33817 183. RY*( 12) C 7 0.00000 2.74511 184. RY*( 13) C 7 0.00000 0.42910 185. RY*( 14) C 7 0.00000 3.43030 186. RY*( 15) C 7 0.00001 1.11426 187. RY*( 16) C 7 0.00000 2.75088 188. RY*( 17) C 7 0.00000 1.90746 189. RY*( 18) C 7 0.00000 3.17453 190. RY*( 19) C 7 0.00001 0.99886 191. RY*( 20) C 7 0.00000 3.42564 192. RY*( 21) C 7 0.00001 0.53386 193. RY*( 22) C 7 0.00000 3.26185 194. RY*( 1) H 8 0.00048 0.77662 195. RY*( 2) H 8 0.00014 2.09723 196. RY*( 3) H 8 0.00012 1.92781 197. RY*( 4) H 8 0.00005 2.20820 198. RY*( 5) H 8 0.00003 2.58778 199. RY*( 1) H 9 0.00082 0.51218 200. RY*( 2) H 9 0.00014 2.11265 201. RY*( 3) H 9 0.00010 2.02924 202. RY*( 4) H 9 0.00005 2.69270 203. RY*( 5) H 9 0.00005 2.27000 204. RY*( 1) H 10 0.00186 0.53003 205. RY*( 2) H 10 0.00013 2.15451 206. RY*( 3) H 10 0.00010 1.94443 207. RY*( 4) H 10 0.00008 2.05840 208. RY*( 5) H 10 0.00005 2.85970 209. RY*( 1) C 11 0.00273 0.96227 210. RY*( 2) C 11 0.00241 0.81647 211. RY*( 3) C 11 0.00090 1.05652 212. RY*( 4) C 11 0.00041 0.98842 213. RY*( 5) C 11 0.00024 1.18010 214. RY*( 6) C 11 0.00015 0.91309 215. RY*( 7) C 11 0.00013 1.18848 216. RY*( 8) C 11 0.00010 2.24172 217. RY*( 9) C 11 0.00003 1.16623 218. RY*( 10) C 11 0.00003 1.64112 219. RY*( 11) C 11 0.00001 1.03375 220. RY*( 12) C 11 0.00000 2.70622 221. RY*( 13) C 11 0.00000 1.92841 222. RY*( 14) C 11 0.00001 1.75655 223. RY*( 15) C 11 0.00000 1.42786 224. RY*( 16) C 11 0.00000 3.37520 225. RY*( 17) C 11 0.00000 22.83728 226. RY*( 18) C 11 0.00000 2.54790 227. RY*( 19) C 11 0.00000 2.08667 228. RY*( 20) C 11 0.00000 3.49242 229. RY*( 21) C 11 0.00001 2.66877 230. RY*( 22) C 11 0.00000 2.50947 231. RY*( 1) H 12 0.00108 0.61893 232. RY*( 2) H 12 0.00017 2.10272 233. RY*( 3) H 12 0.00010 2.01862 234. RY*( 4) H 12 0.00005 2.35089 235. RY*( 5) H 12 0.00006 2.59974 236. RY*( 1) H 13 0.00239 0.52464 237. RY*( 2) H 13 0.00013 2.12542 238. RY*( 3) H 13 0.00010 2.00092 239. RY*( 4) H 13 0.00009 2.09202 240. RY*( 5) H 13 0.00005 2.87971 241. RY*( 1) H 14 0.00055 0.65689 242. RY*( 2) H 14 0.00013 2.05207 243. RY*( 3) H 14 0.00009 2.03847 244. RY*( 4) H 14 0.00005 2.16738 245. RY*( 5) H 14 0.00004 2.76005 246. RY*( 1) H 15 0.00137 1.23040 247. RY*( 2) H 15 0.00019 1.89661 248. RY*( 3) H 15 0.00015 1.91018 249. RY*( 4) H 15 0.00009 2.60292 250. RY*( 5) H 15 0.00004 2.74174 251. RY*( 1) H 16 0.00087 1.20495 252. RY*( 2) H 16 0.00032 1.92163 253. RY*( 3) H 16 0.00016 1.98605 254. RY*( 4) H 16 0.00007 2.53773 255. RY*( 5) H 16 0.00005 2.62542 256. RY*( 1) O 17 0.00233 1.15895 257. RY*( 2) O 17 0.00166 0.70313 258. RY*( 3) O 17 0.00079 2.17214 259. RY*( 4) O 17 0.00030 1.83885 260. RY*( 5) O 17 0.00024 1.72307 261. RY*( 6) O 17 0.00018 1.30717 262. RY*( 7) O 17 0.00013 1.99425 263. RY*( 8) O 17 0.00007 1.80338 264. RY*( 9) O 17 0.00003 1.72745 265. RY*( 10) O 17 0.00004 1.71582 266. RY*( 11) O 17 0.00002 2.99911 267. RY*( 12) O 17 0.00000 4.99938 268. RY*( 13) O 17 0.00000 49.53625 269. RY*( 14) O 17 0.00000 6.26856 270. RY*( 15) O 17 0.00001 3.07412 271. RY*( 16) O 17 0.00000 6.64660 272. RY*( 17) O 17 0.00000 1.56079 273. RY*( 18) O 17 0.00000 6.04338 274. RY*( 19) O 17 0.00000 5.06148 275. RY*( 20) O 17 0.00000 6.94404 276. RY*( 21) O 17 0.00001 1.37085 277. RY*( 22) O 17 0.00000 6.78534 278. RY*( 1) C 18 0.00227 0.79501 279. RY*( 2) C 18 0.00071 0.95476 280. RY*( 3) C 18 0.00047 1.62400 281. RY*( 4) C 18 0.00023 0.75690 282. RY*( 5) C 18 0.00013 1.10148 283. RY*( 6) C 18 0.00011 1.32924 284. RY*( 7) C 18 0.00004 1.59482 285. RY*( 8) C 18 0.00001 1.36500 286. RY*( 9) C 18 0.00001 1.80583 287. RY*( 10) C 18 0.00000 1.48969 288. RY*( 11) C 18 0.00000 0.92988 289. RY*( 12) C 18 0.00001 1.62083 290. RY*( 13) C 18 0.00001 2.64234 291. RY*( 14) C 18 0.00000 3.38067 292. RY*( 15) C 18 0.00000 23.19147 293. RY*( 16) C 18 0.00001 2.52399 294. RY*( 17) C 18 0.00000 3.10435 295. RY*( 18) C 18 0.00001 2.41761 296. RY*( 19) C 18 0.00000 0.40644 297. RY*( 20) C 18 0.00000 2.39699 298. RY*( 21) C 18 0.00000 1.92311 299. RY*( 22) C 18 0.00000 2.81359 300. RY*( 1) H 19 0.00057 0.89644 301. RY*( 2) H 19 0.00015 1.94461 302. RY*( 3) H 19 0.00010 1.94297 303. RY*( 4) H 19 0.00006 2.08860 304. RY*( 5) H 19 0.00001 2.72184 305. RY*( 1) H 20 0.00102 0.95741 306. RY*( 2) H 20 0.00019 1.92704 307. RY*( 3) H 20 0.00011 2.03596 308. RY*( 4) H 20 0.00008 2.06248 309. RY*( 5) H 20 0.00004 2.65513 310. RY*( 1) H 21 0.00103 0.95301 311. RY*( 2) H 21 0.00020 1.92821 312. RY*( 3) H 21 0.00011 2.03543 313. RY*( 4) H 21 0.00008 2.06052 314. RY*( 5) H 21 0.00004 2.66127 315. RY*( 1) H 22 0.00138 0.75462 316. RY*( 2) H 22 0.00030 2.12719 317. RY*( 3) H 22 0.00009 2.26734 318. RY*( 4) H 22 0.00005 2.72422 319. RY*( 5) H 22 0.00003 2.18988 320. RY*( 1) H 23 0.00138 0.75383 321. RY*( 2) H 23 0.00029 2.12729 322. RY*( 3) H 23 0.00009 2.26732 323. RY*( 4) H 23 0.00005 2.72494 324. RY*( 5) H 23 0.00003 2.18964 325. BD*( 1) C 1 - O 2 0.03101 0.27713 326. BD*( 1) C 1 - C 18 0.00767 0.39688 327. BD*( 1) C 1 - H 22 0.02191 0.40006 328. BD*( 1) C 1 - H 23 0.02193 0.39991 329. BD*( 1) O 2 - C 3 0.10369 0.37129 335(v),325(g),346(r),326(v) 65(g),85(g),333(v) 330. BD*( 1) C 3 - C 4 0.05247 0.47737 331. BD*( 1) C 3 - O 17 0.02138 0.62289 332. BD*( 2) C 3 - O 17 0.31561 0.02330 334(v),86(g),257(g),95(g) 272(g) 333. BD*( 1) C 4 - C 5 0.01269 0.61747 334. BD*( 2) C 4 - C 5 0.25069 0.03097 332(v),108(g) 335. BD*( 1) C 4 - H 16 0.01446 0.44677 336. BD*( 1) C 5 - N 6 0.02407 0.48603 337. BD*( 1) C 5 - H 15 0.01847 0.42885 338. BD*( 1) N 6 - C 7 0.01444 0.32492 339. BD*( 1) N 6 - C 11 0.02023 0.32961 340. BD*( 1) C 7 - H 8 0.00549 0.38136 341. BD*( 1) C 7 - H 9 0.01209 0.37456 342. BD*( 1) C 7 - H 10 0.02088 0.36736 343. BD*( 1) C 11 - H 12 0.01076 0.38171 344. BD*( 1) C 11 - H 13 0.01961 0.36947 345. BD*( 1) C 11 - H 14 0.00617 0.38053 346. BD*( 1) C 18 - H 19 0.00447 0.39869 347. BD*( 1) C 18 - H 20 0.00874 0.40360 348. BD*( 1) C 18 - H 21 0.00874 0.40361 ------------------------------- Total Lewis 76.83012 ( 98.5002%) Valence non-Lewis 1.02766 ( 1.3175%) Rydberg non-Lewis 0.14223 ( 0.1823%) ------------------------------- Total unit 1 78.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C7H13N1O2\ESSELMAN\21-May -2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C7H13O2 N ethyl (E)-3-(dimethylamino)acrylate C1\\0,1\C,0,0.,0.,0.\O,0,1.29332 6,0.635456,-0.000944\C,0,2.367612,-0.20123,-0.05509\C,0,3.61444,0.5502 21,-0.044856\C,0,4.786665,-0.127926,-0.080286\N,0,6.039534,0.383913,-0 .131549\C,0,7.183897,-0.464387,0.155852\H,0,6.919094,-1.506082,-0.0200 52\H,0,8.018794,-0.204737,-0.499031\H,0,7.51757,-0.36398,1.196498\C,0, 6.24599,1.818269,-0.062918\H,0,5.58677,2.325739,-0.768902\H,0,6.048952 ,2.21521,0.941264\H,0,7.277326,2.046529,-0.33094\H,0,4.734352,-1.21163 9,-0.088323\H,0,3.55218,1.627658,-0.002862\O,0,2.24866,-1.411162,-0.10 0217\C,0,-1.048522,1.090851,0.058559\H,0,-2.046037,0.645075,0.061001\H ,0,-0.939342,1.691031,0.963966\H,0,-0.972054,1.754444,-0.804977\H,0,-0 .095913,-0.608637,-0.901374\H,0,-0.063624,-0.671803,0.858372\\Version= ES64L-G16RevC.01\State=1-A\HF=-479.9252454\RMSD=8.783e-09\Dipole=1.297 0637,0.7811616,0.1070168\Quadrupole=10.4206519,-5.8913252,-4.5293267,- 0.6671199,0.287805,-0.4089263\PG=C01 [X(C7H13N1O2)]\\@ The archive entry for this job was punched. This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 9 minutes 2.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 34.4 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Thu May 21 14:30:22 2026.