Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611585/Gau-27100.inp" -scrdir="/scratch/webmo-13362/611585/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 27101. 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 11-May-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2,172=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=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ------------------- C9H11O2N benzocaine ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 8 B12 9 A11 10 D10 0 H 13 B13 8 A12 9 D11 0 H 12 B14 13 A13 8 D12 0 N 11 B15 10 A14 9 D13 0 H 16 B16 11 A15 10 D14 0 H 16 B17 11 A16 10 D15 0 H 10 B18 11 A17 12 D16 0 H 9 B19 10 A18 11 D17 0 O 7 B20 8 A19 9 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.51343 B2 1.09242 B3 1.09163 B4 1.09164 B5 1.44472 B6 1.35393 B7 1.47979 B8 1.39848 B9 1.38175 B10 1.40325 B11 1.40255 B12 1.39862 B13 1.08152 B14 1.08464 B15 1.38769 B16 1.0087 B17 1.00872 B18 1.08462 B19 1.08246 B20 1.21194 B21 1.09141 B22 1.09138 A1 109.65471 A2 111.07736 A3 111.0829 A4 107.69213 A5 115.92584 A6 112.71096 A7 118.48354 A8 120.97592 A9 120.47665 A10 118.6037 A11 118.55806 A12 119.49553 A13 119.9042 A14 120.65069 A15 116.38747 A16 116.34475 A17 119.53149 A18 120.47219 A19 124.56158 A20 112.01648 A21 112.01637 D1 119.59502 D2 -119.59665 D3 -179.99617 D4 179.89896 D5 -179.93597 D6 179.91436 D7 179.91522 D8 -0.08099 D9 0.15179 D10 -0.00788 D11 179.9466 D12 -179.75153 D13 177.43196 D14 159.80839 D15 22.80442 D16 -179.67584 D17 179.84692 D18 -0.07841 D19 60.54943 D20 -60.54615 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.513429 3 1 0 1.028769 0.000000 1.880864 4 1 0 -0.503048 0.885704 1.906008 5 1 0 -0.503062 -0.885669 1.906112 6 8 0 -1.376385 0.000092 -0.439052 7 6 0 -1.570283 0.002252 -1.779021 8 6 0 -3.003083 0.003727 -2.148959 9 6 0 -3.341553 0.007842 -3.505850 10 6 0 -4.663138 0.007634 -3.909137 11 6 0 -5.696828 0.001557 -2.960163 12 6 0 -5.358715 -0.001012 -1.598983 13 6 0 -4.033194 -0.000458 -1.202914 14 1 0 -3.788640 -0.004549 -0.149419 15 1 0 -6.146010 -0.000202 -0.852924 16 7 0 -7.024592 0.054813 -3.360017 17 1 0 -7.707811 -0.263075 -2.689475 18 1 0 -7.221922 -0.254830 -4.299542 19 1 0 -4.907538 0.015028 -4.965839 20 1 0 -2.544221 0.010038 -4.237956 21 8 0 -0.655083 0.003003 -2.573504 22 1 0 0.497483 -0.881070 -0.409139 23 1 0 0.497520 0.881018 -0.409126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513429 0.000000 3 H 2.143832 1.092417 0.000000 4 H 2.161110 1.091626 1.769623 0.000000 5 H 2.161191 1.091642 1.769620 1.771373 0.000000 6 O 1.444715 2.388853 3.341673 2.654493 2.654630 7 C 2.372911 3.647741 4.488857 3.936866 3.937965 8 C 3.692769 4.736201 5.700467 4.844669 4.846105 9 C 4.843245 6.029859 6.936604 6.173813 6.176142 10 C 6.084921 7.151862 8.119235 7.203698 7.205647 11 C 6.420002 7.243403 8.286689 7.171938 7.172379 12 C 5.592188 6.197010 7.273877 6.053819 6.053567 13 C 4.208759 4.862630 5.927323 4.786712 4.786593 14 H 3.791588 4.137496 5.227762 3.976486 3.974494 15 H 6.204911 6.585823 7.677959 6.343466 6.343438 16 N 7.787016 8.549759 9.608666 8.423297 8.434867 17 H 8.167793 8.783164 9.863318 8.622457 8.568282 18 H 8.408755 9.274250 10.311947 9.216992 9.167943 19 H 6.981670 8.128042 9.061861 8.208526 8.211845 20 H 4.943019 6.289006 7.085642 6.533106 6.535916 21 O 2.655572 4.139101 4.762012 4.568184 4.569443 22 H 1.091407 2.172565 2.510511 3.079360 2.522201 23 H 1.091377 2.172542 2.510473 2.522103 3.079396 6 7 8 9 10 6 O 0.000000 7 C 1.353927 0.000000 8 C 2.360072 1.479788 0.000000 9 C 3.642416 2.473736 1.398475 0.000000 10 C 4.779570 3.755420 2.419509 1.381748 0.000000 11 C 5.002223 4.292258 2.813240 2.417671 1.403247 12 C 4.147818 3.792709 2.418987 2.775817 2.412615 13 C 2.764438 2.529394 1.398623 2.404568 2.778585 14 H 2.429585 2.752591 2.148331 3.386099 3.860100 15 H 4.787548 4.668506 3.399664 3.860448 3.396970 16 N 6.359031 5.679067 4.200215 3.686224 2.424918 17 H 6.724628 6.210361 4.743186 4.450177 3.291032 18 H 7.009898 6.193557 4.742411 3.969408 2.601668 19 H 5.741173 4.614461 3.400279 2.141011 1.084623 20 H 3.974370 2.644803 2.138809 1.082462 2.144280 21 O 2.253035 1.211938 2.386072 2.843662 4.224742 22 H 2.070923 2.632962 4.007967 5.011784 6.298554 23 H 2.070856 2.631473 4.006355 5.009054 6.296449 11 12 13 14 15 11 C 0.000000 12 C 1.402548 0.000000 13 C 2.419836 1.383429 0.000000 14 H 3.397279 2.136910 1.081515 0.000000 15 H 2.154583 1.084638 2.141609 2.460108 0.000000 16 N 1.387687 2.424769 3.688443 4.558821 2.657150 17 H 2.046303 2.603095 3.972612 4.677459 2.425128 18 H 2.045869 3.290742 4.452168 5.391993 3.619613 19 H 2.155434 3.396990 3.863201 4.944717 4.295360 20 H 3.401729 3.858196 3.380626 4.273749 4.942817 21 O 5.056550 4.803526 3.645567 3.961745 5.754189 22 H 6.756940 6.040304 4.683224 4.382532 6.716314 23 H 6.756567 6.040631 4.683425 4.384386 6.716398 16 17 18 19 20 16 N 0.000000 17 H 1.008696 0.000000 18 H 1.008725 1.681806 0.000000 19 H 2.657474 3.619490 2.423458 0.000000 20 H 4.565798 5.397689 4.685598 2.472874 0.000000 21 O 6.418094 7.058698 6.794781 4.879220 2.517796 22 H 8.134197 8.538659 8.666984 7.126062 4.970501 23 H 8.122349 8.592811 8.718674 7.122375 4.966965 21 22 23 21 O 0.000000 22 H 2.606620 0.000000 23 H 2.604599 1.762089 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] 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 -3.457619 0.016759 0.003814 2 6 0 -4.227395 -1.286274 -0.000227 3 1 0 -5.300038 -1.079372 0.001554 4 1 0 -3.994801 -1.876894 -0.888323 5 1 0 -3.993153 -1.883482 0.883037 6 8 0 -2.049258 -0.305288 0.001199 7 6 0 -1.200768 0.749786 0.002096 8 6 0 0.221011 0.339544 -0.002238 9 6 0 1.202581 1.335662 -0.003639 10 6 0 2.545569 1.010693 -0.005902 11 6 0 2.952889 -0.332137 -0.005134 12 6 0 1.969443 -1.332124 -0.005292 13 6 0 0.626737 -0.998937 -0.003345 14 1 0 -0.119656 -1.781605 -0.001410 15 1 0 2.267823 -2.374901 -0.010208 16 7 0 4.299400 -0.663009 -0.060887 17 1 0 4.546886 -1.588999 0.253374 18 1 0 4.947464 0.044403 0.250733 19 1 0 3.293458 1.796213 -0.011131 20 1 0 0.888460 2.371542 -0.001739 21 8 0 -1.584643 1.899316 0.005924 22 1 0 -3.677003 0.618823 0.887306 23 1 0 -3.678722 0.625288 -0.874770 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6045769 0.4408082 0.3788805 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 0.4563240000D+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 **** 3 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 **** 4 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 **** 5 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 **** 6 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 **** 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 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 **** 9 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 **** 10 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 **** 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 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 **** 13 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 **** 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 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 **** 17 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 **** 18 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 **** 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 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 **** 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 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 663.0246729143 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= 390 RedAO= T EigKep= 1.32D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 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) = -554.980892983 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15975 -19.09856 -14.33721 -10.29177 -10.22949 Alpha occ. eigenvalues -- -10.22414 -10.18306 -10.18058 -10.17849 -10.17686 Alpha occ. eigenvalues -- -10.17633 -10.16746 -1.09852 -1.01049 -0.93969 Alpha occ. eigenvalues -- -0.85589 -0.78221 -0.75829 -0.74740 -0.66109 Alpha occ. eigenvalues -- -0.62861 -0.61455 -0.56928 -0.54382 -0.53005 Alpha occ. eigenvalues -- -0.51383 -0.49184 -0.46809 -0.45205 -0.43991 Alpha occ. eigenvalues -- -0.43128 -0.42663 -0.41610 -0.40091 -0.39661 Alpha occ. eigenvalues -- -0.38191 -0.36501 -0.35757 -0.34674 -0.32306 Alpha occ. eigenvalues -- -0.30144 -0.27415 -0.26500 -0.22371 Alpha virt. eigenvalues -- -0.04111 -0.01984 -0.00930 0.00735 0.01718 Alpha virt. eigenvalues -- 0.02336 0.03378 0.03771 0.04542 0.04853 Alpha virt. eigenvalues -- 0.05250 0.06440 0.06874 0.07204 0.07847 Alpha virt. eigenvalues -- 0.08285 0.08458 0.08884 0.09851 0.10541 Alpha virt. eigenvalues -- 0.11164 0.11909 0.13258 0.13661 0.13990 Alpha virt. eigenvalues -- 0.14259 0.14703 0.14909 0.15656 0.16167 Alpha virt. eigenvalues -- 0.16617 0.16869 0.17128 0.18352 0.18872 Alpha virt. eigenvalues -- 0.19353 0.19655 0.19784 0.20413 0.20624 Alpha virt. eigenvalues -- 0.21081 0.21284 0.21902 0.22207 0.22648 Alpha virt. eigenvalues -- 0.22976 0.23226 0.24444 0.24535 0.24787 Alpha virt. eigenvalues -- 0.25563 0.26619 0.27278 0.27510 0.28201 Alpha virt. eigenvalues -- 0.28648 0.28965 0.29625 0.30209 0.31162 Alpha virt. eigenvalues -- 0.31805 0.32032 0.32592 0.33218 0.34994 Alpha virt. eigenvalues -- 0.36211 0.37672 0.37884 0.39484 0.39978 Alpha virt. eigenvalues -- 0.41018 0.45026 0.45868 0.47240 0.47754 Alpha virt. eigenvalues -- 0.48740 0.50326 0.50552 0.51025 0.52029 Alpha virt. eigenvalues -- 0.52208 0.52970 0.53191 0.53956 0.54227 Alpha virt. eigenvalues -- 0.55751 0.57082 0.58544 0.58825 0.59050 Alpha virt. eigenvalues -- 0.60650 0.61284 0.61672 0.62195 0.62414 Alpha virt. eigenvalues -- 0.63750 0.64545 0.65446 0.66141 0.66898 Alpha virt. eigenvalues -- 0.67483 0.67877 0.68482 0.69266 0.71000 Alpha virt. eigenvalues -- 0.71647 0.72586 0.72769 0.73422 0.75104 Alpha virt. eigenvalues -- 0.75372 0.76348 0.76920 0.78082 0.79820 Alpha virt. eigenvalues -- 0.80713 0.81854 0.82119 0.82913 0.83765 Alpha virt. eigenvalues -- 0.83899 0.84478 0.85750 0.86502 0.87030 Alpha virt. eigenvalues -- 0.87992 0.90793 0.91143 0.93413 0.94146 Alpha virt. eigenvalues -- 0.94838 0.97950 0.99959 1.01832 1.02249 Alpha virt. eigenvalues -- 1.04642 1.05099 1.09010 1.11282 1.12754 Alpha virt. eigenvalues -- 1.13547 1.14030 1.15145 1.15943 1.17244 Alpha virt. eigenvalues -- 1.18024 1.19304 1.20257 1.21978 1.22971 Alpha virt. eigenvalues -- 1.23734 1.24901 1.25513 1.26828 1.28091 Alpha virt. eigenvalues -- 1.29693 1.31874 1.33365 1.33478 1.34339 Alpha virt. eigenvalues -- 1.34696 1.37474 1.38957 1.39458 1.43274 Alpha virt. eigenvalues -- 1.44492 1.45388 1.46862 1.48232 1.49693 Alpha virt. eigenvalues -- 1.51142 1.52788 1.55445 1.56018 1.59729 Alpha virt. eigenvalues -- 1.61781 1.63164 1.65657 1.67006 1.71592 Alpha virt. eigenvalues -- 1.72078 1.72488 1.73954 1.75711 1.77267 Alpha virt. eigenvalues -- 1.78153 1.79564 1.80429 1.81254 1.84589 Alpha virt. eigenvalues -- 1.86142 1.88070 1.91823 1.92553 1.96212 Alpha virt. eigenvalues -- 1.98839 2.00486 2.02928 2.08599 2.11874 Alpha virt. eigenvalues -- 2.12861 2.14043 2.16416 2.19544 2.21704 Alpha virt. eigenvalues -- 2.22122 2.24661 2.27623 2.30129 2.31063 Alpha virt. eigenvalues -- 2.31986 2.36768 2.39085 2.39195 2.46440 Alpha virt. eigenvalues -- 2.49433 2.49538 2.53376 2.55506 2.57192 Alpha virt. eigenvalues -- 2.58807 2.59701 2.64394 2.64863 2.66758 Alpha virt. eigenvalues -- 2.68538 2.69941 2.73178 2.73815 2.76408 Alpha virt. eigenvalues -- 2.77101 2.78532 2.78848 2.79905 2.81765 Alpha virt. eigenvalues -- 2.82228 2.83315 2.85225 2.89384 2.91397 Alpha virt. eigenvalues -- 2.94408 2.95012 3.05725 3.06511 3.10843 Alpha virt. eigenvalues -- 3.11421 3.11933 3.13832 3.14194 3.17293 Alpha virt. eigenvalues -- 3.19921 3.22300 3.23236 3.24278 3.30589 Alpha virt. eigenvalues -- 3.30896 3.31492 3.33860 3.35966 3.36428 Alpha virt. eigenvalues -- 3.37602 3.38064 3.40512 3.40829 3.42463 Alpha virt. eigenvalues -- 3.42573 3.44335 3.45567 3.46579 3.47511 Alpha virt. eigenvalues -- 3.51835 3.53680 3.55351 3.55943 3.57535 Alpha virt. eigenvalues -- 3.58561 3.59564 3.60211 3.62460 3.64603 Alpha virt. eigenvalues -- 3.64938 3.65187 3.67817 3.71411 3.74178 Alpha virt. eigenvalues -- 3.78789 3.79277 3.79939 3.82793 3.87758 Alpha virt. eigenvalues -- 3.91814 3.92707 3.94677 3.97248 3.97737 Alpha virt. eigenvalues -- 4.03448 4.04279 4.08293 4.11359 4.16601 Alpha virt. eigenvalues -- 4.20349 4.20812 4.23039 4.23742 4.36233 Alpha virt. eigenvalues -- 4.50816 4.54073 4.66163 4.80641 4.82950 Alpha virt. eigenvalues -- 4.86396 4.97544 5.01341 5.01999 5.05189 Alpha virt. eigenvalues -- 5.08667 5.11739 5.29971 5.34746 5.38117 Alpha virt. eigenvalues -- 5.40718 5.47018 5.87567 6.14376 6.78798 Alpha virt. eigenvalues -- 6.92300 6.95384 7.02450 7.07725 7.13211 Alpha virt. eigenvalues -- 7.24956 7.30098 7.48978 7.54892 23.71194 Alpha virt. eigenvalues -- 23.92851 23.97827 24.03501 24.05096 24.05986 Alpha virt. eigenvalues -- 24.17089 24.18202 24.24676 35.70274 50.03011 Alpha virt. eigenvalues -- 50.08703 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15975 -19.09856 -14.33721 -10.29177 -10.22949 1 1 C 1S 0.00002 0.00001 -0.00000 -0.00006 -0.00013 2 2S -0.00010 -0.00002 0.00000 0.00001 -0.00009 3 2PX -0.00010 -0.00002 0.00000 -0.00004 0.00000 4 2PY 0.00000 0.00000 -0.00000 0.00007 0.00000 5 2PZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 6 3S -0.00040 0.00002 -0.00003 -0.00063 -0.00019 7 3PX 0.00130 0.00024 -0.00001 -0.00007 -0.00004 8 3PY -0.00011 0.00012 0.00001 -0.00031 -0.00002 9 3PZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 10 4S 0.01255 0.00492 -0.00002 0.00201 0.00064 11 4PX 0.00494 0.00195 0.00007 0.00012 0.00081 12 4PY -0.00137 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0.041331 -0.067138 15 H 0.005219 0.035756 0.000231 -0.023535 -0.139398 0.417951 16 N 0.029404 0.013789 -0.008310 -0.063210 0.157055 -0.044782 17 H 0.000748 0.001621 -0.001943 0.031957 -0.022631 -0.032987 18 H -0.000703 0.000839 0.002454 -0.028226 -0.020595 0.034765 19 H 0.001847 0.046349 0.015873 0.451627 -0.152956 -0.017022 20 H 0.026920 -0.122098 0.485380 -0.108796 0.047595 -0.015518 21 O 0.361123 0.005588 -0.076980 0.027059 -0.001689 0.031078 22 H -0.019619 0.026489 -0.000436 -0.001220 0.000267 -0.001641 23 H -0.025373 0.033649 -0.001055 -0.001473 0.000442 -0.002288 13 14 15 16 17 18 1 C 0.043739 -0.000246 0.000258 0.000088 0.000005 -0.000002 2 C 0.017232 0.000295 -0.000036 0.000014 -0.000000 0.000000 3 H -0.001643 -0.000012 -0.000000 0.000000 -0.000000 -0.000000 4 H -0.001627 0.000050 0.000000 0.000000 -0.000000 -0.000000 5 H -0.001387 0.000047 0.000000 -0.000000 0.000000 -0.000000 6 O 0.177560 0.002477 0.000272 -0.000044 0.000002 -0.000001 7 C -0.483923 -0.029225 0.005219 0.029404 0.000748 -0.000703 8 C -0.043172 -0.058840 0.035756 0.013789 0.001621 0.000839 9 C 0.584570 0.009894 0.000231 -0.008310 -0.001943 0.002454 10 C -1.238339 -0.003768 -0.023535 -0.063210 0.031957 -0.028226 11 C 0.807811 0.041331 -0.139398 0.157055 -0.022631 -0.020595 12 C -3.723726 -0.067138 0.417951 -0.044782 -0.032987 0.034765 13 C 9.936600 0.445820 0.041285 -0.006365 0.005299 -0.006045 14 H 0.445820 0.555834 -0.006731 -0.001002 -0.000044 0.000035 15 H 0.041285 -0.006731 0.596543 -0.006809 0.006994 -0.000136 16 N -0.006365 -0.001002 -0.006809 6.693323 0.365019 0.364487 17 H 0.005299 -0.000044 0.006994 0.365019 0.457812 -0.035518 18 H -0.006045 0.000035 -0.000136 0.364487 -0.035518 0.457607 19 H -0.007262 0.000087 -0.000360 -0.006877 -0.000129 0.007026 20 H 0.022040 -0.000411 0.000093 -0.000889 0.000031 -0.000041 21 O 0.009227 -0.000046 0.000002 -0.000076 -0.000000 0.000002 22 H -0.003062 -0.000040 0.000000 0.000000 -0.000000 0.000000 23 H -0.002589 -0.000047 0.000000 -0.000001 0.000000 -0.000000 19 20 21 22 23 1 C 0.000027 0.002299 -0.068962 0.429680 0.430169 2 C 0.000004 -0.000205 0.006670 -0.038373 -0.039227 3 H -0.000000 -0.000000 0.000526 -0.003417 -0.003426 4 H 0.000000 0.000000 -0.000211 0.006936 -0.007606 5 H 0.000000 0.000000 -0.000211 -0.007639 0.006937 6 O 0.000046 0.000808 -0.102795 -0.041429 -0.041319 7 C 0.001847 0.026920 0.361123 -0.019619 -0.025373 8 C 0.046349 -0.122098 0.005588 0.026489 0.033649 9 C 0.015873 0.485380 -0.076980 -0.000436 -0.001055 10 C 0.451627 -0.108796 0.027059 -0.001220 -0.001473 11 C -0.152956 0.047595 -0.001689 0.000267 0.000442 12 C -0.017022 -0.015518 0.031078 -0.001641 -0.002288 13 C -0.007262 0.022040 0.009227 -0.003062 -0.002589 14 H 0.000087 -0.000411 -0.000046 -0.000040 -0.000047 15 H -0.000360 0.000093 0.000002 0.000000 0.000000 16 N -0.006877 -0.000889 -0.000076 0.000000 -0.000001 17 H -0.000129 0.000031 -0.000000 -0.000000 0.000000 18 H 0.007026 -0.000041 0.000002 0.000000 -0.000000 19 H 0.593311 -0.005966 0.000051 0.000000 0.000000 20 H -0.005966 0.540593 0.008168 0.000007 0.000007 21 O 0.000051 0.008168 8.286243 -0.001722 -0.001714 22 H 0.000000 0.000007 -0.001722 0.568509 -0.043029 23 H 0.000000 0.000007 -0.001714 -0.043029 0.567882 Mulliken charges: 1 1 C 0.149941 2 C -0.510026 3 H 0.127058 4 H 0.124124 5 H 0.123676 6 O -0.483451 7 C 0.183264 8 C 1.185702 9 C -0.579152 10 C -0.057803 11 C 0.280077 12 C -0.091224 13 C -0.572044 14 H 0.111682 15 H 0.072400 16 N -0.484815 17 H 0.223764 18 H 0.224052 19 H 0.074324 20 H 0.119981 21 O -0.481331 22 H 0.129739 23 H 0.130062 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.409742 2 C -0.135168 6 O -0.483451 7 C 0.183264 8 C 1.185702 9 C -0.459171 10 C 0.016521 11 C 0.280077 12 C -0.018824 13 C -0.460362 16 N -0.036999 21 O -0.481331 Electronic spatial extent (au): = 2854.8083 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2882 Y= -2.5144 Z= 0.8575 Tot= 3.5062 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0312 YY= -71.8848 ZZ= -74.4405 XY= 2.9349 XZ= 4.5722 YZ= -0.8064 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.0876 YY= -6.7660 ZZ= -9.3216 XY= 2.9349 XZ= 4.5722 YZ= -0.8064 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.4278 YYY= -16.2607 ZZZ= 0.6244 XYY= 24.7097 XXY= -12.5533 XXZ= 23.0665 XZZ= -15.1795 YZZ= 2.0144 YYZ= 1.1068 XYZ= -3.7335 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2554.9222 YYYY= -589.6004 ZZZZ= -96.5109 XXXY= -29.4730 XXXZ= 116.2640 YYYX= -6.5448 YYYZ= -2.3499 ZZZX= 3.5066 ZZZY= -0.5830 XXYY= -583.3908 XXZZ= -568.4734 YYZZ= -119.5409 XXYZ= -17.9948 YYXZ= 6.1955 ZZXY= -2.1494 N-N= 6.630246729143D+02 E-N=-2.621032512513D+03 KE= 5.527482125544D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.159748 29.126339 2 O -19.098560 29.126094 3 O -14.337208 22.048739 4 O -10.291772 15.957131 5 O -10.229488 15.955130 6 O -10.224141 15.958924 7 O -10.183058 15.951088 8 O -10.180578 15.950583 9 O -10.178487 15.952318 10 O -10.176865 15.951599 11 O -10.176330 15.951701 12 O -10.167457 15.954532 13 O -1.098521 2.503011 14 O -1.010489 2.830147 15 O -0.939688 1.824878 16 O -0.855892 1.580366 17 O -0.782208 1.573202 18 O -0.758285 1.617253 19 O -0.747397 1.671972 20 O -0.661088 1.680915 21 O -0.628609 1.464721 22 O -0.614553 1.579521 23 O -0.569277 1.686299 24 O -0.543825 1.254476 25 O -0.530054 1.457234 26 O -0.513827 1.684322 27 O -0.491836 1.216879 28 O -0.468093 2.156814 29 O -0.452054 1.383735 30 O -0.439913 1.698847 31 O -0.431281 1.273695 32 O -0.426627 1.281385 33 O -0.416104 1.602839 34 O -0.400911 1.251675 35 O -0.396610 1.197446 36 O -0.381906 1.657079 37 O -0.365008 1.283196 38 O -0.357569 1.665089 39 O -0.346739 1.759611 40 O -0.323062 1.391485 41 O -0.301436 2.170987 42 O -0.274148 2.453602 43 O -0.265003 1.141709 44 O -0.223706 1.495539 45 V -0.041107 1.653857 46 V -0.019839 1.228650 47 V -0.009297 0.408111 48 V 0.007346 0.349458 49 V 0.017178 0.311849 50 V 0.023361 0.361354 51 V 0.033778 0.310133 52 V 0.037713 0.547950 53 V 0.045417 0.305697 54 V 0.048534 0.846123 55 V 0.052504 0.311812 56 V 0.064395 0.329070 57 V 0.068745 0.421290 58 V 0.072037 0.574405 59 V 0.078468 0.392128 60 V 0.082853 0.415002 61 V 0.084580 0.504062 62 V 0.088843 0.326136 63 V 0.098513 0.413215 64 V 0.105411 0.609046 65 V 0.111638 0.430079 66 V 0.119087 0.481147 67 V 0.132578 0.474309 68 V 0.136613 0.487049 69 V 0.139897 0.395606 70 V 0.142585 0.461303 71 V 0.147028 0.576492 72 V 0.149094 0.565223 73 V 0.156564 0.737424 74 V 0.161672 0.741539 75 V 0.166170 1.023550 76 V 0.168695 0.601424 77 V 0.171282 0.876803 78 V 0.183521 0.598447 79 V 0.188716 0.688549 80 V 0.193526 0.561929 81 V 0.196554 0.739165 82 V 0.197838 0.727143 83 V 0.204134 0.892673 84 V 0.206239 0.826127 85 V 0.210812 0.669103 86 V 0.212836 0.687585 87 V 0.219021 0.640078 88 V 0.222066 1.131063 89 V 0.226479 0.612625 90 V 0.229757 0.883390 91 V 0.232257 0.599597 92 V 0.244439 0.799020 93 V 0.245353 0.886742 94 V 0.247875 0.757210 95 V 0.255632 0.668197 96 V 0.266188 1.203815 97 V 0.272779 0.956416 98 V 0.275099 1.175627 99 V 0.282015 1.131235 100 V 0.286484 1.058032 101 V 0.289651 0.880392 102 V 0.296247 1.086997 103 V 0.302092 1.025456 104 V 0.311616 1.133529 105 V 0.318046 0.805855 106 V 0.320324 1.117313 107 V 0.325923 1.013914 108 V 0.332179 1.017583 109 V 0.349940 1.259992 110 V 0.362105 1.324841 111 V 0.376722 1.109626 112 V 0.378836 1.042768 113 V 0.394837 1.908340 114 V 0.399779 0.864061 115 V 0.410183 1.321714 116 V 0.450263 1.141303 117 V 0.458676 1.489961 118 V 0.472400 1.059818 119 V 0.477539 1.708223 120 V 0.487403 1.534664 121 V 0.503256 1.556409 122 V 0.505516 1.173116 123 V 0.510249 1.188586 124 V 0.520288 1.379269 125 V 0.522078 1.711509 126 V 0.529705 1.382654 127 V 0.531906 1.362067 128 V 0.539561 1.651565 129 V 0.542267 1.643301 130 V 0.557508 1.702889 131 V 0.570820 1.426916 132 V 0.585436 1.592806 133 V 0.588247 1.377148 134 V 0.590503 1.431355 135 V 0.606498 1.800944 136 V 0.612839 1.535520 137 V 0.616724 1.529590 138 V 0.621950 1.522643 139 V 0.624143 1.510720 140 V 0.637499 1.598326 141 V 0.645445 1.927049 142 V 0.654464 1.800624 143 V 0.661412 1.768444 144 V 0.668977 1.707597 145 V 0.674831 1.661251 146 V 0.678770 1.564994 147 V 0.684818 1.709118 148 V 0.692664 1.929362 149 V 0.710005 1.865967 150 V 0.716470 1.822382 151 V 0.725862 1.909064 152 V 0.727691 1.510870 153 V 0.734217 1.895189 154 V 0.751042 1.699031 155 V 0.753719 1.758251 156 V 0.763480 1.505013 157 V 0.769199 1.833638 158 V 0.780823 2.191082 159 V 0.798200 1.878890 160 V 0.807135 1.724680 161 V 0.818542 1.843301 162 V 0.821194 2.040618 163 V 0.829126 1.911305 164 V 0.837653 1.933222 165 V 0.838990 1.829980 166 V 0.844783 1.897831 167 V 0.857498 1.513450 168 V 0.865017 1.710383 169 V 0.870295 2.065783 170 V 0.879919 1.752081 171 V 0.907930 1.618121 172 V 0.911427 1.534100 173 V 0.934130 1.809430 174 V 0.941457 1.759072 175 V 0.948383 1.655327 176 V 0.979498 1.970594 177 V 0.999590 1.793727 178 V 1.018319 1.889167 179 V 1.022486 1.942097 180 V 1.046418 1.861532 181 V 1.050987 1.921966 182 V 1.090097 1.852091 183 V 1.112817 1.880145 184 V 1.127537 2.027405 185 V 1.135475 2.195871 186 V 1.140302 2.032477 187 V 1.151454 2.031226 188 V 1.159434 2.125440 189 V 1.172442 2.395693 190 V 1.180238 2.165819 191 V 1.193038 1.894349 192 V 1.202568 2.078355 193 V 1.219775 2.138192 194 V 1.229713 2.191338 195 V 1.237341 2.125418 196 V 1.249007 2.134784 197 V 1.255134 2.127223 198 V 1.268284 2.025492 199 V 1.280905 2.327543 200 V 1.296927 2.251781 201 V 1.318737 2.382926 202 V 1.333654 2.275159 203 V 1.334785 2.555578 204 V 1.343392 2.500135 205 V 1.346956 2.591353 206 V 1.374743 2.234445 207 V 1.389574 2.476907 208 V 1.394585 2.368035 209 V 1.432740 2.591881 210 V 1.444920 2.622463 211 V 1.453882 2.098417 212 V 1.468622 2.424245 213 V 1.482317 2.894516 214 V 1.496931 2.359227 215 V 1.511417 2.645072 216 V 1.527880 2.812621 217 V 1.554452 2.960816 218 V 1.560178 2.413691 219 V 1.597288 2.461301 220 V 1.617806 2.667929 221 V 1.631636 2.356983 222 V 1.656573 3.262052 223 V 1.670057 2.987773 224 V 1.715917 3.231788 225 V 1.720784 2.417916 226 V 1.724881 2.833672 227 V 1.739539 2.942352 228 V 1.757115 2.602127 229 V 1.772671 3.042055 230 V 1.781527 2.640286 231 V 1.795637 2.864741 232 V 1.804293 3.145362 233 V 1.812544 2.790327 234 V 1.845886 3.178657 235 V 1.861417 3.038122 236 V 1.880702 3.049619 237 V 1.918227 3.177841 238 V 1.925528 3.074652 239 V 1.962121 3.227296 240 V 1.988389 2.775144 241 V 2.004863 3.036280 242 V 2.029284 3.398505 243 V 2.085993 3.042954 244 V 2.118736 3.101199 245 V 2.128614 3.060986 246 V 2.140429 3.743524 247 V 2.164165 3.125424 248 V 2.195442 3.501994 249 V 2.217042 3.983955 250 V 2.221217 4.011817 251 V 2.246609 3.816864 252 V 2.276231 3.262078 253 V 2.301285 3.836417 254 V 2.310628 3.903267 255 V 2.319855 4.237348 256 V 2.367676 4.292798 257 V 2.390849 4.047354 258 V 2.391951 3.603321 259 V 2.464396 3.699013 260 V 2.494329 3.501446 261 V 2.495376 3.744827 262 V 2.533761 4.062914 263 V 2.555058 4.153329 264 V 2.571916 4.148268 265 V 2.588071 4.123288 266 V 2.597015 3.921047 267 V 2.643940 5.901589 268 V 2.648629 4.099899 269 V 2.667578 4.150062 270 V 2.685382 4.149173 271 V 2.699409 4.255804 272 V 2.731782 4.287201 273 V 2.738150 4.766812 274 V 2.764085 4.531951 275 V 2.771010 4.286696 276 V 2.785318 4.226161 277 V 2.788477 4.554027 278 V 2.799050 4.994987 279 V 2.817646 5.380525 280 V 2.822277 4.380458 281 V 2.833151 4.651473 282 V 2.852254 6.103668 283 V 2.893838 6.112718 284 V 2.913974 5.038410 285 V 2.944084 5.761485 286 V 2.950125 6.180447 287 V 3.057247 5.354447 288 V 3.065111 5.333865 289 V 3.108430 5.743785 290 V 3.114205 6.055734 291 V 3.119327 5.126646 292 V 3.138315 5.127773 293 V 3.141940 5.119588 294 V 3.172925 5.716893 295 V 3.199206 5.716355 296 V 3.223004 5.379575 297 V 3.232358 5.699089 298 V 3.242784 5.964398 299 V 3.305886 5.980543 300 V 3.308961 5.027805 301 V 3.314920 5.050292 302 V 3.338605 5.337215 303 V 3.359655 5.336015 304 V 3.364279 5.497042 305 V 3.376025 5.699345 306 V 3.380640 5.341470 307 V 3.405122 5.272804 308 V 3.408292 5.457270 309 V 3.424632 5.568736 310 V 3.425727 5.467225 311 V 3.443354 5.210124 312 V 3.455670 5.996756 313 V 3.465785 6.048299 314 V 3.475114 6.369636 315 V 3.518349 5.802134 316 V 3.536804 5.990860 317 V 3.553514 5.960391 318 V 3.559426 5.279845 319 V 3.575350 6.155719 320 V 3.585608 5.375496 321 V 3.595635 6.257397 322 V 3.602109 5.391530 323 V 3.624604 5.415156 324 V 3.646033 6.066730 325 V 3.649379 5.862884 326 V 3.651871 6.080037 327 V 3.678171 6.429947 328 V 3.714109 5.465156 329 V 3.741781 6.292393 330 V 3.787893 5.565193 331 V 3.792771 6.224389 332 V 3.799391 6.392462 333 V 3.827935 6.226282 334 V 3.877583 6.067828 335 V 3.918143 6.316974 336 V 3.927075 6.588102 337 V 3.946770 6.510861 338 V 3.972475 8.282450 339 V 3.977365 6.258097 340 V 4.034485 6.437718 341 V 4.042786 6.303856 342 V 4.082935 6.217992 343 V 4.113587 6.161778 344 V 4.166007 6.564837 345 V 4.203490 6.411414 346 V 4.208120 6.202250 347 V 4.230388 6.345966 348 V 4.237416 6.371465 349 V 4.362331 7.176360 350 V 4.508162 7.196349 351 V 4.540732 6.894981 352 V 4.661632 7.307960 353 V 4.806406 7.741657 354 V 4.829496 8.295587 355 V 4.863961 8.884178 356 V 4.975438 7.481861 357 V 5.013414 11.784750 358 V 5.019994 7.706120 359 V 5.051888 7.656200 360 V 5.086669 11.814683 361 V 5.117393 8.148291 362 V 5.299710 8.364670 363 V 5.347462 11.415438 364 V 5.381167 8.504462 365 V 5.407177 9.357156 366 V 5.470180 11.727625 367 V 5.875670 12.106313 368 V 6.143760 12.279253 369 V 6.787978 10.188379 370 V 6.922996 10.336580 371 V 6.953838 10.382082 372 V 7.024501 10.436165 373 V 7.077251 10.518069 374 V 7.132108 10.529300 375 V 7.249558 10.676531 376 V 7.300976 10.718759 377 V 7.489776 10.927612 378 V 7.548922 11.034772 379 V 23.711935 60.293561 380 V 23.928511 60.320126 381 V 23.978273 60.342978 382 V 24.035013 60.415703 383 V 24.050962 60.379682 384 V 24.059861 60.391022 385 V 24.170887 60.483625 386 V 24.182025 60.443305 387 V 24.246758 60.540365 388 V 35.702737 89.030435 389 V 50.030107 123.689883 390 V 50.087032 123.669129 Total kinetic energy from orbitals= 5.527482125544D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/611585/Gau-27101.EIn" output file "/scratch/webmo-13362/611585/Gau-27101.EOu" message file "/scratch/webmo-13362/611585/Gau-27101.EMs" fchk file "/scratch/webmo-13362/611585/Gau-27101.EFC" mat. el file "/scratch/webmo-13362/611585/Gau-27101.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/611585/Gau-27101.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 128 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 128 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 128 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 234 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 234 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 234 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 384 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 23 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 46 to matrix element file. Write BOND TYPES from file 0 offset 0 length 46 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 23 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 23 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 23 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 23 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 23 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 92 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 23 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 23 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 23 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 23 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 23 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 23 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 23 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 23 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 69 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 69 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 76245 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 76245 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 76245 length 76245 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 76245 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 152100 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 228735 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 390 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 152100 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 76245 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 76245 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 76245 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 76245 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C9H11O2N benzocaine NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99998 -10.22403 2 C 1 s Val( 2s) 1.02807 -0.18062 3 C 1 s Ryd( 3s) 0.00403 1.12050 4 C 1 s Ryd( 4s) 0.00012 7.27020 5 C 1 s Ryd( 5s) 0.00001 15.90416 6 C 1 px Val( 2p) 0.70465 -0.04946 7 C 1 px Ryd( 3p) 0.00189 0.83298 8 C 1 px Ryd( 4p) 0.00040 1.56494 9 C 1 px Ryd( 5p) 0.00013 2.76980 10 C 1 py Val( 2p) 1.09015 -0.08613 11 C 1 py Ryd( 3p) 0.00272 0.84305 12 C 1 py Ryd( 4p) 0.00015 1.16803 13 C 1 py Ryd( 5p) 0.00011 2.76381 14 C 1 pz Val( 2p) 1.19306 -0.09966 15 C 1 pz Ryd( 3p) 0.00151 0.73284 16 C 1 pz Ryd( 4p) 0.00010 0.53860 17 C 1 pz Ryd( 5p) 0.00009 2.87998 18 C 1 dxy Ryd( 3d) 0.00083 2.08755 19 C 1 dxy Ryd( 4d) 0.00018 3.12869 20 C 1 dxz Ryd( 3d) 0.00081 1.86407 21 C 1 dxz Ryd( 4d) 0.00007 2.70542 22 C 1 dyz Ryd( 3d) 0.00130 2.07466 23 C 1 dyz Ryd( 4d) 0.00008 3.02104 24 C 1 dx2y2 Ryd( 3d) 0.00132 2.14277 25 C 1 dx2y2 Ryd( 4d) 0.00015 3.15795 26 C 1 dz2 Ryd( 3d) 0.00140 2.09290 27 C 1 dz2 Ryd( 4d) 0.00008 3.07485 28 C 2 s Cor( 1s) 1.99999 -10.16735 29 C 2 s Val( 2s) 1.10173 -0.17827 30 C 2 s Ryd( 3s) 0.00080 2.55419 31 C 2 s Ryd( 5s) 0.00013 13.62772 32 C 2 s Ryd( 4s) 0.00000 4.32305 33 C 2 px Val( 2p) 1.16656 -0.09365 34 C 2 px Ryd( 3p) 0.00186 0.69916 35 C 2 px Ryd( 4p) 0.00007 1.03491 36 C 2 px Ryd( 5p) 0.00002 3.07883 37 C 2 py Val( 2p) 1.10400 -0.08325 38 C 2 py Ryd( 3p) 0.00076 0.65920 39 C 2 py Ryd( 4p) 0.00010 1.97295 40 C 2 py Ryd( 5p) 0.00005 2.93522 41 C 2 pz Val( 2p) 1.21010 -0.09731 42 C 2 pz Ryd( 3p) 0.00074 0.60317 43 C 2 pz Ryd( 4p) 0.00001 0.51638 44 C 2 pz Ryd( 5p) 0.00001 3.01672 45 C 2 dxy Ryd( 3d) 0.00113 1.86651 46 C 2 dxy Ryd( 4d) 0.00002 3.05141 47 C 2 dxz Ryd( 3d) 0.00037 1.65211 48 C 2 dxz Ryd( 4d) 0.00002 2.84492 49 C 2 dyz Ryd( 3d) 0.00127 1.85883 50 C 2 dyz Ryd( 4d) 0.00004 3.09717 51 C 2 dx2y2 Ryd( 3d) 0.00081 1.83970 52 C 2 dx2y2 Ryd( 4d) 0.00008 3.07487 53 C 2 dz2 Ryd( 3d) 0.00139 1.83965 54 C 2 dz2 Ryd( 4d) 0.00002 3.06789 55 H 3 s Val( 1s) 0.79192 0.04104 56 H 3 s Ryd( 2s) 0.00059 0.42835 57 H 3 s Ryd( 3s) 0.00005 2.35327 58 H 3 px Ryd( 2p) 0.00041 2.52034 59 H 3 py Ryd( 2p) 0.00008 1.94274 60 H 3 pz Ryd( 2p) 0.00004 1.88380 61 H 4 s Val( 1s) 0.79461 0.04795 62 H 4 s Ryd( 2s) 0.00113 0.54365 63 H 4 s Ryd( 3s) 0.00008 2.25011 64 H 4 px Ryd( 2p) 0.00008 1.94695 65 H 4 py Ryd( 2p) 0.00015 2.11440 66 H 4 pz Ryd( 2p) 0.00027 2.30343 67 H 5 s Val( 1s) 0.79486 0.04774 68 H 5 s Ryd( 2s) 0.00114 0.54318 69 H 5 s Ryd( 3s) 0.00008 2.25046 70 H 5 px Ryd( 2p) 0.00008 1.94729 71 H 5 py Ryd( 2p) 0.00015 2.11852 72 H 5 pz Ryd( 2p) 0.00027 2.29888 73 O 6 s Cor( 1s) 1.99999 -19.15967 74 O 6 s Val( 2s) 1.62879 -0.72454 75 O 6 s Ryd( 3s) 0.00190 1.81901 76 O 6 s Ryd( 4s) 0.00036 1.83825 77 O 6 s Ryd( 5s) 0.00000 48.60341 78 O 6 px Val( 2p) 1.41302 -0.29688 79 O 6 px Ryd( 3p) 0.00128 1.68763 80 O 6 px Ryd( 4p) 0.00042 1.19085 81 O 6 px Ryd( 5p) 0.00000 4.98687 82 O 6 py Val( 2p) 1.71278 -0.32849 83 O 6 py Ryd( 3p) 0.00361 0.80317 84 O 6 py Ryd( 4p) 0.00033 1.12770 85 O 6 py Ryd( 5p) 0.00003 5.31787 86 O 6 pz Val( 2p) 1.80159 -0.32007 87 O 6 pz Ryd( 3p) 0.00306 0.51371 88 O 6 pz Ryd( 4p) 0.00029 0.94532 89 O 6 pz Ryd( 5p) 0.00000 4.93291 90 O 6 dxy Ryd( 3d) 0.00341 2.31873 91 O 6 dxy Ryd( 4d) 0.00005 7.19588 92 O 6 dxz Ryd( 3d) 0.00011 1.82167 93 O 6 dxz Ryd( 4d) 0.00004 6.96393 94 O 6 dyz Ryd( 3d) 0.00243 1.75914 95 O 6 dyz Ryd( 4d) 0.00001 6.91425 96 O 6 dx2y2 Ryd( 3d) 0.00257 2.19808 97 O 6 dx2y2 Ryd( 4d) 0.00005 7.19422 98 O 6 dz2 Ryd( 3d) 0.00207 1.92535 99 O 6 dz2 Ryd( 4d) 0.00000 6.97215 100 C 7 s Cor( 1s) 1.99998 -10.29165 101 C 7 s Val( 2s) 0.75892 -0.06128 102 C 7 s Ryd( 3s) 0.00316 1.07959 103 C 7 s Ryd( 5s) 0.00024 10.54225 104 C 7 s Ryd( 4s) 0.00001 4.48275 105 C 7 px Val( 2p) 0.89267 -0.01005 106 C 7 px Ryd( 4p) 0.00496 1.55970 107 C 7 px Ryd( 3p) 0.00035 2.18693 108 C 7 px Ryd( 5p) 0.00022 2.77470 109 C 7 py Val( 2p) 0.72395 0.05287 110 C 7 py Ryd( 4p) 0.01935 1.24238 111 C 7 py Ryd( 3p) 0.00012 0.97184 112 C 7 py Ryd( 5p) 0.00014 3.06236 113 C 7 pz Val( 2p) 0.77258 -0.11743 114 C 7 pz Ryd( 4p) 0.00059 0.80033 115 C 7 pz Ryd( 3p) 0.00023 0.30774 116 C 7 pz Ryd( 5p) 0.00012 2.53791 117 C 7 dxy Ryd( 3d) 0.00294 2.98652 118 C 7 dxy Ryd( 4d) 0.00018 3.42955 119 C 7 dxz Ryd( 3d) 0.00111 2.28364 120 C 7 dxz Ryd( 4d) 0.00014 2.36058 121 C 7 dyz Ryd( 3d) 0.00230 2.43151 122 C 7 dyz Ryd( 4d) 0.00007 2.38233 123 C 7 dx2y2 Ryd( 3d) 0.00198 2.94446 124 C 7 dx2y2 Ryd( 4d) 0.00024 3.55059 125 C 7 dz2 Ryd( 3d) 0.00049 2.79800 126 C 7 dz2 Ryd( 4d) 0.00017 3.23578 127 C 8 s Cor( 1s) 1.99999 -10.17843 128 C 8 s Val( 2s) 0.90612 -0.06345 129 C 8 s Ryd( 3s) 0.00107 1.38738 130 C 8 s Ryd( 4s) 0.00014 5.64833 131 C 8 s Ryd( 5s) 0.00000 19.73901 132 C 8 px Val( 2p) 1.07612 -0.03410 133 C 8 px Ryd( 3p) 0.00585 1.29604 134 C 8 px Ryd( 4p) 0.00028 2.83361 135 C 8 px Ryd( 5p) 0.00007 3.86145 136 C 8 py Val( 2p) 1.10042 -0.02287 137 C 8 py Ryd( 3p) 0.00533 1.32194 138 C 8 py Ryd( 4p) 0.00044 1.19925 139 C 8 py Ryd( 5p) 0.00012 3.40968 140 C 8 pz Val( 2p) 1.09838 -0.10973 141 C 8 pz Ryd( 3p) 0.00119 0.54229 142 C 8 pz Ryd( 4p) 0.00013 0.55008 143 C 8 pz Ryd( 5p) 0.00000 2.67836 144 C 8 dxy Ryd( 3d) 0.00055 2.87715 145 C 8 dxy Ryd( 4d) 0.00056 3.91857 146 C 8 dxz Ryd( 3d) 0.00038 1.48887 147 C 8 dxz Ryd( 4d) 0.00010 3.15521 148 C 8 dyz Ryd( 3d) 0.00039 1.49299 149 C 8 dyz Ryd( 4d) 0.00011 3.16282 150 C 8 dx2y2 Ryd( 3d) 0.00086 2.85650 151 C 8 dx2y2 Ryd( 4d) 0.00058 3.83379 152 C 8 dz2 Ryd( 3d) 0.00118 2.49805 153 C 8 dz2 Ryd( 4d) 0.00010 3.57287 154 C 9 s Cor( 1s) 1.99998 -10.18041 155 C 9 s Val( 2s) 0.94700 -0.07910 156 C 9 s Ryd( 3s) 0.00123 1.35394 157 C 9 s Ryd( 5s) 0.00003 13.97839 158 C 9 s Ryd( 4s) 0.00001 6.31960 159 C 9 px Val( 2p) 1.05976 -0.00631 160 C 9 px Ryd( 3p) 0.00345 1.02938 161 C 9 px Ryd( 4p) 0.00021 2.22984 162 C 9 px Ryd( 5p) 0.00013 3.38434 163 C 9 py Val( 2p) 1.17262 -0.03840 164 C 9 py Ryd( 3p) 0.00611 1.25553 165 C 9 py Ryd( 4p) 0.00015 0.64972 166 C 9 py Ryd( 5p) 0.00005 3.57887 167 C 9 pz Val( 2p) 0.93413 -0.10599 168 C 9 pz Ryd( 3p) 0.00078 0.53594 169 C 9 pz Ryd( 4p) 0.00038 0.36499 170 C 9 pz Ryd( 5p) 0.00001 2.75899 171 C 9 dxy Ryd( 3d) 0.00095 2.44891 172 C 9 dxy Ryd( 4d) 0.00031 3.74968 173 C 9 dxz Ryd( 3d) 0.00051 1.54459 174 C 9 dxz Ryd( 4d) 0.00009 2.98482 175 C 9 dyz Ryd( 3d) 0.00042 1.51042 176 C 9 dyz Ryd( 4d) 0.00005 2.91905 177 C 9 dx2y2 Ryd( 3d) 0.00067 2.50984 178 C 9 dx2y2 Ryd( 4d) 0.00042 3.78023 179 C 9 dz2 Ryd( 3d) 0.00130 2.09646 180 C 9 dz2 Ryd( 4d) 0.00008 3.36609 181 C 10 s Cor( 1s) 1.99999 -10.17624 182 C 10 s Val( 2s) 0.94306 -0.08502 183 C 10 s Ryd( 3s) 0.00124 1.23210 184 C 10 s Ryd( 5s) 0.00005 13.66742 185 C 10 s Ryd( 4s) 0.00001 5.86623 186 C 10 px Val( 2p) 1.12638 -0.03623 187 C 10 px Ryd( 3p) 0.00471 1.08969 188 C 10 px Ryd( 4p) 0.00022 1.49705 189 C 10 px Ryd( 5p) 0.00005 3.24129 190 C 10 py Val( 2p) 1.10073 -0.03376 191 C 10 py Ryd( 3p) 0.00416 1.02759 192 C 10 py Ryd( 4p) 0.00026 1.52786 193 C 10 py Ryd( 5p) 0.00006 3.30459 194 C 10 pz Val( 2p) 1.07049 -0.11679 195 C 10 pz Ryd( 3p) 0.00140 0.49837 196 C 10 pz Ryd( 4p) 0.00041 0.57985 197 C 10 pz Ryd( 5p) 0.00000 2.53219 198 C 10 dxy Ryd( 3d) 0.00062 2.46766 199 C 10 dxy Ryd( 4d) 0.00052 3.75775 200 C 10 dxz Ryd( 3d) 0.00041 1.46193 201 C 10 dxz Ryd( 4d) 0.00009 2.99095 202 C 10 dyz Ryd( 3d) 0.00043 1.47232 203 C 10 dyz Ryd( 4d) 0.00003 2.99548 204 C 10 dx2y2 Ryd( 3d) 0.00100 2.40055 205 C 10 dx2y2 Ryd( 4d) 0.00017 3.73143 206 C 10 dz2 Ryd( 3d) 0.00136 2.05435 207 C 10 dz2 Ryd( 4d) 0.00006 3.38265 208 C 11 s Cor( 1s) 1.99999 -10.22938 209 C 11 s Val( 2s) 0.84939 -0.06555 210 C 11 s Ryd( 3s) 0.00124 1.48317 211 C 11 s Ryd( 4s) 0.00006 6.94584 212 C 11 s Ryd( 5s) 0.00000 8.66926 213 C 11 px Val( 2p) 0.91038 -0.01269 214 C 11 px Ryd( 3p) 0.00596 1.07856 215 C 11 px Ryd( 4p) 0.00010 1.26154 216 C 11 px Ryd( 5p) 0.00011 3.46871 217 C 11 py Val( 2p) 1.08711 -0.03104 218 C 11 py Ryd( 3p) 0.00375 1.10239 219 C 11 py Ryd( 4p) 0.00017 1.53539 220 C 11 py Ryd( 5p) 0.00010 3.09248 221 C 11 pz Val( 2p) 0.94269 -0.11670 222 C 11 pz Ryd( 3p) 0.00089 0.58007 223 C 11 pz Ryd( 4p) 0.00017 0.62844 224 C 11 pz Ryd( 5p) 0.00001 2.44552 225 C 11 dxy Ryd( 3d) 0.00069 2.86952 226 C 11 dxy Ryd( 4d) 0.00039 3.43744 227 C 11 dxz Ryd( 3d) 0.00112 2.32299 228 C 11 dxz Ryd( 4d) 0.00011 2.33580 229 C 11 dyz Ryd( 3d) 0.00050 2.29331 230 C 11 dyz Ryd( 4d) 0.00002 2.33901 231 C 11 dx2y2 Ryd( 3d) 0.00073 2.80685 232 C 11 dx2y2 Ryd( 4d) 0.00053 3.38746 233 C 11 dz2 Ryd( 3d) 0.00074 2.73236 234 C 11 dz2 Ryd( 4d) 0.00030 2.94946 235 C 12 s Cor( 1s) 1.99999 -10.17677 236 C 12 s Val( 2s) 0.94269 -0.08638 237 C 12 s Ryd( 3s) 0.00125 1.30567 238 C 12 s Ryd( 5s) 0.00005 12.94445 239 C 12 s Ryd( 4s) 0.00002 6.31425 240 C 12 px Val( 2p) 1.07392 -0.02266 241 C 12 px Ryd( 3p) 0.00390 0.89177 242 C 12 px Ryd( 4p) 0.00025 1.99153 243 C 12 px Ryd( 5p) 0.00007 3.21763 244 C 12 py Val( 2p) 1.15222 -0.04869 245 C 12 py Ryd( 3p) 0.00500 1.27488 246 C 12 py Ryd( 4p) 0.00026 0.98406 247 C 12 py Ryd( 5p) 0.00005 3.42896 248 C 12 pz Val( 2p) 1.07347 -0.11766 249 C 12 pz Ryd( 3p) 0.00146 0.50513 250 C 12 pz Ryd( 4p) 0.00044 0.58008 251 C 12 pz Ryd( 5p) 0.00000 2.55244 252 C 12 dxy Ryd( 3d) 0.00098 2.40341 253 C 12 dxy Ryd( 4d) 0.00030 3.73835 254 C 12 dxz Ryd( 3d) 0.00032 1.47981 255 C 12 dxz Ryd( 4d) 0.00009 3.03118 256 C 12 dyz Ryd( 3d) 0.00051 1.44100 257 C 12 dyz Ryd( 4d) 0.00004 2.96614 258 C 12 dx2y2 Ryd( 3d) 0.00066 2.50087 259 C 12 dx2y2 Ryd( 4d) 0.00040 3.76179 260 C 12 dz2 Ryd( 3d) 0.00138 2.06438 261 C 12 dz2 Ryd( 4d) 0.00006 3.39079 262 C 13 s Cor( 1s) 1.99998 -10.18291 263 C 13 s Val( 2s) 0.94528 -0.08158 264 C 13 s Ryd( 3s) 0.00107 1.67229 265 C 13 s Ryd( 4s) 0.00004 5.45214 266 C 13 s Ryd( 5s) 0.00001 17.79659 267 C 13 px Val( 2p) 1.11475 -0.02529 268 C 13 px Ryd( 4p) 0.00404 1.33176 269 C 13 px Ryd( 3p) 0.00042 1.27826 270 C 13 px Ryd( 5p) 0.00010 3.57727 271 C 13 py Val( 2p) 1.11657 -0.02343 272 C 13 py Ryd( 4p) 0.00511 1.12275 273 C 13 py Ryd( 3p) 0.00020 0.76889 274 C 13 py Ryd( 5p) 0.00008 3.45401 275 C 13 pz Val( 2p) 0.94540 -0.10893 276 C 13 pz Ryd( 4p) 0.00101 0.54081 277 C 13 pz Ryd( 3p) 0.00046 0.33253 278 C 13 pz Ryd( 5p) 0.00001 2.75393 279 C 13 dxy Ryd( 3d) 0.00058 2.54057 280 C 13 dxy Ryd( 4d) 0.00050 3.78396 281 C 13 dxz Ryd( 3d) 0.00054 1.52962 282 C 13 dxz Ryd( 4d) 0.00008 2.93831 283 C 13 dyz Ryd( 3d) 0.00038 1.54327 284 C 13 dyz Ryd( 4d) 0.00006 2.95195 285 C 13 dx2y2 Ryd( 3d) 0.00093 2.56798 286 C 13 dx2y2 Ryd( 4d) 0.00021 3.76277 287 C 13 dz2 Ryd( 3d) 0.00134 2.10524 288 C 13 dz2 Ryd( 4d) 0.00011 3.36993 289 H 14 s Val( 1s) 0.77487 0.07344 290 H 14 s Ryd( 2s) 0.00101 0.88258 291 H 14 s Ryd( 3s) 0.00022 2.34177 292 H 14 px Ryd( 2p) 0.00041 2.43535 293 H 14 py Ryd( 2p) 0.00039 2.45825 294 H 14 pz Ryd( 2p) 0.00012 1.81990 295 H 15 s Val( 1s) 0.79483 0.04754 296 H 15 s Ryd( 2s) 0.00130 0.61138 297 H 15 s Ryd( 3s) 0.00014 2.37228 298 H 15 px Ryd( 2p) 0.00007 2.23919 299 H 15 py Ryd( 2p) 0.00066 2.57559 300 H 15 pz Ryd( 2p) 0.00017 1.81085 301 N 16 s Cor( 1s) 1.99999 -14.33712 302 N 16 s Val( 2s) 1.33289 -0.45880 303 N 16 s Ryd( 4s) 0.00009 1.52876 304 N 16 s Ryd( 3s) 0.00005 1.09384 305 N 16 s Ryd( 5s) 0.00000 34.85841 306 N 16 px Val( 2p) 1.30860 -0.21720 307 N 16 px Ryd( 3p) 0.00240 0.46691 308 N 16 px Ryd( 4p) 0.00042 0.90857 309 N 16 px Ryd( 5p) 0.00002 4.39329 310 N 16 py Val( 2p) 1.36696 -0.22093 311 N 16 py Ryd( 3p) 0.00301 0.61669 312 N 16 py Ryd( 4p) 0.00004 1.13900 313 N 16 py Ryd( 5p) 0.00001 4.02716 314 N 16 pz Val( 2p) 1.75896 -0.26001 315 N 16 pz Ryd( 3p) 0.00629 0.36910 316 N 16 pz Ryd( 4p) 0.00004 0.84916 317 N 16 pz Ryd( 5p) 0.00000 3.67112 318 N 16 dxy Ryd( 3d) 0.00089 1.75070 319 N 16 dxy Ryd( 4d) 0.00011 5.15071 320 N 16 dxz Ryd( 3d) 0.00146 1.38206 321 N 16 dxz Ryd( 4d) 0.00002 4.89689 322 N 16 dyz Ryd( 3d) 0.00275 1.42607 323 N 16 dyz Ryd( 4d) 0.00001 4.91233 324 N 16 dx2y2 Ryd( 3d) 0.00197 1.74660 325 N 16 dx2y2 Ryd( 4d) 0.00005 5.12160 326 N 16 dz2 Ryd( 3d) 0.00260 1.46801 327 N 16 dz2 Ryd( 4d) 0.00002 4.91324 328 H 17 s Val( 1s) 0.61916 0.08425 329 H 17 s Ryd( 2s) 0.00067 0.91280 330 H 17 s Ryd( 3s) 0.00014 2.06015 331 H 17 px Ryd( 2p) 0.00012 2.01271 332 H 17 py Ryd( 2p) 0.00038 2.53467 333 H 17 pz Ryd( 2p) 0.00060 1.91484 334 H 18 s Val( 1s) 0.61884 0.08458 335 H 18 s Ryd( 2s) 0.00067 0.91914 336 H 18 s Ryd( 3s) 0.00014 2.05565 337 H 18 px Ryd( 2p) 0.00025 2.23391 338 H 18 py Ryd( 2p) 0.00026 2.31514 339 H 18 pz Ryd( 2p) 0.00060 1.91347 340 H 19 s Val( 1s) 0.79399 0.04913 341 H 19 s Ryd( 2s) 0.00128 0.60140 342 H 19 s Ryd( 3s) 0.00015 2.36789 343 H 19 px Ryd( 2p) 0.00032 2.40179 344 H 19 py Ryd( 2p) 0.00042 2.41931 345 H 19 pz Ryd( 2p) 0.00016 1.81246 346 H 20 s Val( 1s) 0.76816 0.08046 347 H 20 s Ryd( 2s) 0.00097 0.75521 348 H 20 s Ryd( 3s) 0.00021 2.35641 349 H 20 px Ryd( 2p) 0.00015 2.27297 350 H 20 py Ryd( 2p) 0.00066 2.61205 351 H 20 pz Ryd( 2p) 0.00011 1.82362 352 O 21 s Cor( 1s) 1.99999 -19.09781 353 O 21 s Val( 2s) 1.70397 -0.65769 354 O 21 s Ryd( 4s) 0.00024 3.60138 355 O 21 s Ryd( 3s) 0.00004 1.63123 356 O 21 s Ryd( 5s) 0.00000 46.43484 357 O 21 px Val( 2p) 1.81954 -0.25367 358 O 21 px Ryd( 3p) 0.00208 0.84879 359 O 21 px Ryd( 4p) 0.00010 1.19826 360 O 21 px Ryd( 5p) 0.00001 5.33818 361 O 21 py Val( 2p) 1.60023 -0.26522 362 O 21 py Ryd( 3p) 0.00051 0.84379 363 O 21 py Ryd( 4p) 0.00021 1.27313 364 O 21 py Ryd( 5p) 0.00002 5.97768 365 O 21 pz Val( 2p) 1.47868 -0.24325 366 O 21 pz Ryd( 3p) 0.00116 0.53175 367 O 21 pz Ryd( 4p) 0.00004 1.05523 368 O 21 pz Ryd( 5p) 0.00001 4.93206 369 O 21 dxy Ryd( 3d) 0.00539 2.07604 370 O 21 dxy Ryd( 4d) 0.00004 7.14613 371 O 21 dxz Ryd( 3d) 0.00056 1.61757 372 O 21 dxz Ryd( 4d) 0.00000 6.81699 373 O 21 dyz Ryd( 3d) 0.00470 1.79573 374 O 21 dyz Ryd( 4d) 0.00002 6.99130 375 O 21 dx2y2 Ryd( 3d) 0.00589 2.08724 376 O 21 dx2y2 Ryd( 4d) 0.00003 7.11324 377 O 21 dz2 Ryd( 3d) 0.00204 1.85329 378 O 21 dz2 Ryd( 4d) 0.00000 6.97111 379 H 22 s Val( 1s) 0.81264 0.03875 380 H 22 s Ryd( 2s) 0.00143 0.48962 381 H 22 s Ryd( 3s) 0.00008 2.38208 382 H 22 px Ryd( 2p) 0.00011 2.06517 383 H 22 py Ryd( 2p) 0.00034 2.18632 384 H 22 pz Ryd( 2p) 0.00046 2.35333 385 H 23 s Val( 1s) 0.81238 0.03897 386 H 23 s Ryd( 2s) 0.00142 0.48991 387 H 23 s Ryd( 3s) 0.00008 2.38201 388 H 23 px Ryd( 2p) 0.00011 2.06586 389 H 23 py Ryd( 2p) 0.00034 2.19054 390 H 23 pz Ryd( 2p) 0.00045 2.34863 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.03341 1.99998 4.01594 0.01749 6.03341 C 2 -0.59207 1.99999 4.58239 0.00970 6.59207 H 3 0.20691 0.00000 0.79192 0.00116 0.79309 H 4 0.20367 0.00000 0.79461 0.00172 0.79633 H 5 0.20342 0.00000 0.79486 0.00172 0.79658 O 6 -0.57819 1.99999 6.55618 0.02201 8.57819 C 7 0.81277 1.99998 3.14812 0.03912 5.18723 C 8 -0.20048 1.99999 4.18105 0.01944 6.20048 C 9 -0.13082 1.99998 4.11351 0.01733 6.13082 C 10 -0.25791 1.99999 4.24066 0.01726 6.25791 C 11 0.19276 1.99999 3.78957 0.01768 5.80724 C 12 -0.25976 1.99999 4.24229 0.01749 6.25976 C 13 -0.13926 1.99998 4.12201 0.01727 6.13926 H 14 0.22298 0.00000 0.77487 0.00216 0.77702 H 15 0.20283 0.00000 0.79483 0.00234 0.79717 N 16 -0.78966 1.99999 5.76741 0.02226 7.78966 H 17 0.37892 0.00000 0.61916 0.00192 0.62108 H 18 0.37924 0.00000 0.61884 0.00192 0.62076 H 19 0.20367 0.00000 0.79399 0.00233 0.79633 H 20 0.22974 0.00000 0.76816 0.00210 0.77026 O 21 -0.62552 1.99999 6.60242 0.02310 8.62552 H 22 0.18495 0.00000 0.81264 0.00241 0.81505 H 23 0.18522 0.00000 0.81238 0.00241 0.81478 ==================================================================== * Total * 0.00000 23.99984 63.73782 0.26234 88.00000 Natural Population --------------------------------------------------------- Core 23.99984 ( 99.9994% of 24) Valence 63.73782 ( 99.5903% of 64) Natural Minimal Basis 87.73766 ( 99.7019% of 88) Natural Rydberg Basis 0.26234 ( 0.2981% of 88) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.03)2p( 2.99)3p( 0.01)3d( 0.01) C 2 [core]2s( 1.10)2p( 3.48) H 3 1s( 0.79) H 4 1s( 0.79) H 5 1s( 0.79) O 6 [core]2s( 1.63)2p( 4.93)3p( 0.01)3d( 0.01) C 7 [core]2s( 0.76)2p( 2.39)3d( 0.01)4p( 0.02) C 8 [core]2s( 0.91)2p( 3.27)3p( 0.01) C 9 [core]2s( 0.95)2p( 3.17)3p( 0.01) C 10 [core]2s( 0.94)2p( 3.30)3p( 0.01) C 11 [core]2s( 0.85)2p( 2.94)3p( 0.01) C 12 [core]2s( 0.94)2p( 3.30)3p( 0.01) C 13 [core]2s( 0.95)2p( 3.18)4p( 0.01) H 14 1s( 0.77) H 15 1s( 0.79) N 16 [core]2s( 1.33)2p( 4.43)3p( 0.01)3d( 0.01) H 17 1s( 0.62) H 18 1s( 0.62) H 19 1s( 0.79) H 20 1s( 0.77) O 21 [core]2s( 1.70)2p( 4.90)3d( 0.02) H 22 1s( 0.81) H 23 1s( 0.81) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 83.49381 4.50619 12 25 0 7 5 7 2 2 1.85 84.38911 3.61089 12 25 0 7 4 5 3 2 1.83 84.26554 3.73446 12 24 0 8 4 4 4 2 1.80 84.26554 3.73446 12 24 0 8 3 4 5 2 1.70 85.53601 2.46399 12 26 0 6 1 4 6 2 1.64 85.53601 2.46399 12 26 0 6 1 4 7 2 1.63 85.53601 2.46399 12 26 0 6 1 4 8 2 1.61 85.98182 2.01818 12 27 0 5 0 4 9 2 1.60 85.98182 2.01818 12 27 0 5 0 4 10 2 1.61 85.98182 2.01818 12 27 0 5 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 23.99984 ( 99.999% of 24) Valence Lewis 61.98198 ( 96.847% of 64) ================== ============================= Total Lewis 85.98182 ( 97.707% of 88) ----------------------------------------------------- Valence non-Lewis 1.86454 ( 2.119% of 88) Rydberg non-Lewis 0.15363 ( 0.175% of 88) ================== ============================= Total non-Lewis 2.01818 ( 2.293% of 88) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99998) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) O 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99998) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99998) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 1) C 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 1) C 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 1) C 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99998) CR ( 1) C 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 1) N 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99999) CR ( 1) O 21 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.96617) LP ( 1) O 6 s( 39.57%)p 1.52( 60.34%)d 0.00( 0.10%) 0.0000 0.6289 0.0118 -0.0045 0.0001 0.2316 -0.0037 0.0043 0.0004 -0.7414 -0.0068 0.0021 -0.0020 -0.0022 0.0000 0.0000 0.0000 0.0127 -0.0009 0.0000 0.0000 -0.0001 0.0000 0.0253 -0.0020 0.0123 -0.0001 14. (1.80419) LP ( 2) O 6 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0002 0.0001 0.0000 0.0000 0.0015 0.0000 0.0000 0.0000 -0.0024 0.0000 0.0000 0.0000 0.9993 0.0079 -0.0091 -0.0006 0.0001 0.0000 -0.0009 0.0000 0.0360 -0.0013 0.0001 0.0000 0.0001 0.0000 15. (1.83139) LP ( 1) N 16 s( 10.04%)p 8.95( 89.86%)d 0.01( 0.10%) 0.0000 0.3169 -0.0002 0.0038 0.0003 0.2123 0.0039 -0.0043 -0.0013 -0.0536 -0.0011 0.0010 0.0003 -0.9213 -0.0435 0.0017 0.0008 0.0010 0.0002 0.0153 -0.0008 -0.0038 0.0002 -0.0018 -0.0003 -0.0271 0.0033 16. (1.98006) LP ( 1) O 21 s( 59.23%)p 0.69( 40.69%)d 0.00( 0.09%) 0.0000 0.7696 0.0033 -0.0012 -0.0001 -0.2080 0.0001 0.0013 -0.0007 0.6030 -0.0017 -0.0026 0.0026 0.0021 0.0000 0.0000 0.0000 0.0145 0.0002 0.0001 0.0000 -0.0002 0.0000 0.0198 0.0002 0.0160 0.0004 17. (1.85298) LP ( 2) O 21 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0033 -0.0031 0.0005 0.0001 0.9452 0.0119 0.0044 -0.0002 0.3219 0.0036 0.0028 0.0004 -0.0012 0.0000 0.0000 0.0000 -0.0424 0.0014 -0.0002 0.0000 0.0000 0.0000 0.0325 -0.0014 0.0010 -0.0003 18. (1.99091) BD ( 1) C 1- C 2 ( 50.42%) 0.7101* C 1 s( 30.99%)p 2.22( 68.91%)d 0.00( 0.10%) 0.0000 0.5558 -0.0323 0.0000 0.0002 -0.4184 -0.0053 -0.0018 0.0019 -0.7169 -0.0008 -0.0043 0.0014 -0.0022 0.0000 0.0000 0.0000 0.0210 -0.0024 0.0001 0.0000 0.0001 0.0000 -0.0183 0.0033 -0.0145 0.0024 ( 49.58%) 0.7041* C 2 s( 29.42%)p 2.39( 70.44%)d 0.00( 0.14%) 0.0000 0.5420 -0.0219 0.0000 0.0003 0.4307 0.0053 0.0044 0.0006 0.7202 0.0141 0.0073 0.0026 0.0023 0.0001 0.0000 0.0000 0.0282 -0.0025 0.0001 0.0000 0.0002 0.0000 -0.0135 0.0009 -0.0198 0.0026 19. (1.98893) BD ( 1) C 1- O 6 ( 30.49%) 0.5522* C 1 s( 19.09%)p 4.23( 80.73%)d 0.01( 0.18%) 0.0000 0.4358 -0.0305 -0.0020 -0.0004 0.8805 0.0250 0.0072 -0.0019 -0.1753 -0.0244 0.0037 -0.0001 -0.0015 -0.0001 0.0000 0.0000 -0.0092 -0.0096 -0.0001 0.0000 0.0000 0.0000 0.0324 0.0080 -0.0231 -0.0030 ( 69.51%) 0.8337* O 6 s( 28.31%)p 2.53( 71.51%)d 0.01( 0.18%) 0.0000 0.5319 -0.0152 0.0015 0.0000 -0.8230 0.0118 -0.0105 0.0003 0.1933 0.0121 0.0015 -0.0019 0.0016 0.0000 0.0000 0.0000 -0.0297 -0.0012 -0.0002 0.0000 0.0001 0.0000 0.0173 0.0019 -0.0245 0.0013 20. (1.98578) BD ( 1) C 1- H 22 ( 59.69%) 0.7726* C 1 s( 25.09%)p 2.98( 74.82%)d 0.00( 0.10%) 0.0000 0.5004 0.0217 0.0005 0.0000 -0.1508 -0.0033 0.0037 -0.0027 0.4725 0.0010 0.0000 -0.0010 0.7085 -0.0136 -0.0020 0.0026 -0.0031 -0.0009 -0.0095 0.0023 0.0224 -0.0002 -0.0071 -0.0007 0.0176 -0.0013 ( 40.31%) 0.6349* H 22 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0034 0.0000 0.0056 -0.0177 -0.0210 21. (1.98577) BD ( 1) C 1- H 23 ( 59.70%) 0.7727* C 1 s( 25.09%)p 2.98( 74.81%)d 0.00( 0.10%) 0.0000 0.5004 0.0218 0.0005 0.0000 -0.1523 -0.0033 0.0037 -0.0027 0.4777 0.0008 -0.0001 -0.0010 -0.7046 0.0136 0.0020 -0.0026 -0.0032 -0.0009 0.0096 -0.0023 -0.0225 0.0002 -0.0072 -0.0007 0.0173 -0.0013 ( 40.30%) 0.6348* H 23 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0034 0.0000 0.0057 -0.0179 0.0209 22. (1.98220) BD ( 1) C 2- H 3 ( 60.16%) 0.7756* C 2 s( 23.12%)p 3.32( 76.78%)d 0.00( 0.09%) 0.0000 0.4808 0.0076 -0.0013 -0.0002 -0.8624 0.0008 0.0041 0.0019 0.1548 -0.0133 0.0028 0.0003 0.0014 -0.0001 0.0000 0.0000 -0.0140 0.0006 -0.0001 0.0000 0.0000 0.0000 0.0208 0.0026 -0.0173 0.0010 ( 39.84%) 0.6312* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0001 -0.0001 0.0215 -0.0025 0.0000 23. (1.98844) BD ( 1) C 2- H 4 ( 60.28%) 0.7764* C 2 s( 23.75%)p 3.21( 76.16%)d 0.00( 0.09%) 0.0000 0.4873 0.0062 0.0004 0.0000 0.1852 -0.0076 0.0024 0.0000 -0.4744 -0.0060 0.0035 0.0000 -0.7085 0.0087 0.0005 -0.0002 -0.0045 -0.0017 -0.0119 0.0008 0.0220 0.0017 -0.0044 -0.0006 0.0163 0.0005 ( 39.72%) 0.6302* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0015 -0.0002 -0.0041 0.0115 0.0163 24. (1.98845) BD ( 1) C 2- H 5 ( 60.27%) 0.7763* C 2 s( 23.75%)p 3.21( 76.16%)d 0.00( 0.09%) 0.0000 0.4873 0.0062 0.0004 0.0000 0.1865 -0.0076 0.0024 0.0000 -0.4796 -0.0060 0.0034 0.0000 0.7047 -0.0088 -0.0004 0.0002 -0.0047 -0.0017 0.0119 -0.0008 -0.0222 -0.0017 -0.0046 -0.0007 0.0160 0.0005 ( 39.73%) 0.6303* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0015 -0.0002 -0.0041 0.0116 -0.0163 25. (1.99153) BD ( 1) O 6- C 7 ( 69.02%) 0.8308* O 6 s( 32.09%)p 2.11( 67.68%)d 0.01( 0.23%) 0.0000 0.5665 -0.0052 0.0030 -0.0002 0.5156 -0.0083 0.0036 0.0008 0.6410 -0.0052 0.0028 -0.0015 0.0006 0.0000 0.0000 0.0000 0.0335 0.0019 0.0000 0.0000 0.0001 0.0000 -0.0229 -0.0010 -0.0251 0.0001 ( 30.98%) 0.5566* C 7 s( 26.95%)p 2.70( 72.88%)d 0.01( 0.17%) 0.0000 0.5191 0.0001 0.0027 -0.0002 -0.5954 -0.0065 -0.0046 0.0012 -0.6108 -0.0320 -0.0037 0.0088 -0.0003 -0.0001 0.0000 0.0000 0.0361 0.0086 0.0000 0.0000 0.0000 0.0000 -0.0056 -0.0043 -0.0165 -0.0062 26. (1.97405) BD ( 1) C 7- C 8 ( 48.41%) 0.6958* C 7 s( 38.68%)p 1.58( 61.26%)d 0.00( 0.06%) 0.0000 0.6215 0.0207 -0.0055 -0.0005 0.7541 -0.0277 0.0074 0.0009 -0.2077 0.0024 -0.0032 0.0020 -0.0021 0.0000 0.0000 0.0000 -0.0158 0.0011 -0.0001 0.0000 0.0000 0.0000 0.0185 0.0012 -0.0044 -0.0025 ( 51.59%) 0.7183* C 8 s( 30.11%)p 2.32( 69.82%)d 0.00( 0.07%) 0.0000 0.5486 0.0093 -0.0015 0.0002 -0.8084 0.0103 -0.0032 0.0015 0.2109 -0.0034 0.0000 -0.0003 0.0022 0.0000 0.0000 0.0000 -0.0087 -0.0049 -0.0002 0.0000 0.0000 0.0000 0.0186 0.0059 -0.0160 0.0017 27. (1.99484) BD ( 1) C 7- O 21 ( 34.91%) 0.5908* C 7 s( 34.31%)p 1.91( 65.56%)d 0.00( 0.13%) 0.0000 0.5849 -0.0305 0.0062 0.0003 -0.2728 -0.0212 -0.0014 0.0001 0.7599 0.0570 0.0039 -0.0006 0.0026 0.0002 0.0000 0.0000 -0.0193 -0.0069 -0.0001 0.0000 0.0002 0.0001 -0.0211 -0.0114 -0.0165 -0.0049 ( 65.09%) 0.8068* O 21 s( 40.72%)p 1.44( 58.81%)d 0.01( 0.47%) 0.0000 0.6381 -0.0063 0.0018 0.0001 0.2453 -0.0033 -0.0026 -0.0004 -0.7264 0.0149 0.0032 0.0004 -0.0023 0.0000 0.0000 0.0000 -0.0343 -0.0016 -0.0001 0.0000 0.0003 0.0000 -0.0487 -0.0021 -0.0342 -0.0010 28. (1.98419) BD ( 2) C 7- O 21 ( 29.23%) 0.5407* C 7 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0001 0.0000 0.0001 -0.0001 -0.0022 0.0001 0.0001 0.0000 0.0026 0.0000 0.0000 0.0000 -0.9985 0.0218 0.0140 -0.0123 -0.0001 0.0000 0.0153 -0.0015 -0.0439 0.0020 -0.0001 0.0000 -0.0003 0.0001 ( 70.77%) 0.8412* O 21 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0021 0.0000 0.0000 0.0000 0.0026 0.0000 0.0000 0.0000 -0.9982 0.0102 0.0013 0.0019 0.0002 0.0000 -0.0176 -0.0004 0.0562 0.0007 0.0001 0.0000 0.0003 0.0000 29. (1.97209) BD ( 1) C 8- C 9 ( 51.12%) 0.7150* C 8 s( 34.54%)p 1.89( 65.38%)d 0.00( 0.08%) 0.0000 0.5877 -0.0068 0.0014 0.0001 0.5527 -0.0055 0.0030 0.0019 0.5899 0.0189 0.0024 0.0021 -0.0007 0.0000 0.0000 0.0000 0.0127 0.0122 0.0000 0.0000 0.0000 -0.0001 0.0001 -0.0008 -0.0211 0.0037 ( 48.88%) 0.6991* C 9 s( 35.44%)p 1.82( 64.44%)d 0.00( 0.12%) 0.0000 0.5953 -0.0058 -0.0006 -0.0011 -0.5795 0.0212 -0.0046 -0.0014 -0.5548 -0.0127 -0.0085 -0.0026 0.0008 -0.0001 0.0001 0.0000 0.0217 0.0073 -0.0001 0.0001 -0.0001 0.0000 -0.0047 0.0017 -0.0251 0.0055 30. (1.97401) BD ( 1) C 8- C 13 ( 51.09%) 0.7148* C 8 s( 35.25%)p 1.84( 64.68%)d 0.00( 0.08%) 0.0000 0.5936 -0.0077 -0.0006 -0.0002 0.1997 -0.0161 0.0023 0.0009 -0.7788 -0.0133 -0.0029 -0.0020 -0.0011 0.0000 0.0000 0.0000 -0.0071 -0.0060 0.0000 0.0000 0.0000 0.0001 -0.0115 -0.0101 -0.0207 0.0036 ( 48.91%) 0.6994* C 13 s( 35.60%)p 1.81( 64.29%)d 0.00( 0.12%) 0.0000 0.5966 -0.0061 -0.0001 0.0009 -0.2609 0.0254 -0.0005 -0.0005 0.7576 0.0007 0.0115 0.0020 0.0003 -0.0001 0.0001 -0.0001 -0.0088 -0.0055 -0.0001 0.0000 0.0001 0.0000 -0.0199 -0.0049 -0.0248 0.0054 31. (1.64271) BD ( 2) C 8- C 13 ( 56.15%) 0.7493* C 8 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 -0.0001 0.0002 0.0004 0.0000 0.0023 0.0000 0.0005 0.0001 -0.0009 0.0001 0.0002 0.0001 0.9999 -0.0066 -0.0094 -0.0013 0.0000 0.0000 0.0009 0.0049 -0.0079 -0.0041 0.0001 0.0000 0.0001 -0.0001 ( 43.85%) 0.6622* C 13 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0002 0.0004 0.0000 0.0018 -0.0001 0.0004 0.0000 0.0002 0.0000 0.0000 0.0002 0.9997 0.0070 -0.0129 0.0018 0.0000 0.0000 0.0039 -0.0013 0.0195 0.0031 0.0001 -0.0001 0.0001 -0.0001 32. (1.97690) BD ( 1) C 9- C 10 ( 49.65%) 0.7046* C 9 s( 36.36%)p 1.75( 63.53%)d 0.00( 0.11%) 0.0000 0.6027 -0.0191 0.0000 0.0010 0.7784 -0.0233 0.0062 0.0025 -0.1658 -0.0364 -0.0059 -0.0006 -0.0025 0.0000 0.0000 0.0001 -0.0145 -0.0015 0.0000 -0.0001 0.0000 0.0001 0.0159 0.0081 -0.0232 0.0045 ( 50.35%) 0.7096* C 10 s( 36.95%)p 1.70( 62.94%)d 0.00( 0.11%) 0.0000 0.6076 -0.0178 0.0001 -0.0003 -0.7640 -0.0070 -0.0070 -0.0025 0.2098 0.0398 -0.0053 -0.0005 0.0007 0.0000 0.0003 0.0000 -0.0045 -0.0056 -0.0003 0.0002 -0.0002 0.0001 0.0209 0.0063 -0.0238 0.0039 33. (1.70709) BD ( 2) C 9- C 10 ( 45.13%) 0.6718* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0001 0.0010 -0.0005 0.0002 0.0029 0.0005 -0.0011 -0.0002 -0.0013 -0.0005 0.0002 -0.0001 0.9995 0.0132 -0.0191 -0.0013 0.0001 0.0000 0.0151 0.0050 -0.0151 0.0012 0.0001 0.0000 0.0003 -0.0002 ( 54.87%) 0.7407* C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0007 0.0016 -0.0007 0.0006 0.0016 -0.0022 -0.0008 -0.0002 0.0009 0.0002 0.0005 0.0004 0.9995 -0.0203 -0.0173 -0.0016 0.0003 -0.0001 -0.0159 -0.0032 -0.0093 0.0025 0.0000 0.0000 0.0008 -0.0004 34. (1.97857) BD ( 1) C 9- H 20 ( 61.57%) 0.7847* C 9 s( 28.08%)p 2.56( 71.88%)d 0.00( 0.04%) 0.0000 0.5295 0.0204 0.0006 0.0001 -0.2358 -0.0021 -0.0027 0.0018 0.8143 0.0103 0.0007 -0.0016 0.0017 0.0002 -0.0001 0.0000 -0.0084 -0.0039 0.0000 0.0000 0.0002 0.0000 -0.0123 -0.0058 -0.0125 0.0013 ( 38.43%) 0.6199* H 20 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0012 -0.0014 0.0100 -0.0257 0.0000 35. (1.97283) BD ( 1) C 10- C 11 ( 48.85%) 0.6989* C 10 s( 34.93%)p 1.86( 64.95%)d 0.00( 0.13%) 0.0000 0.5909 -0.0062 -0.0025 0.0006 0.2608 0.0328 -0.0026 -0.0010 -0.7617 -0.0043 -0.0102 -0.0032 0.0000 0.0001 0.0003 0.0001 -0.0107 -0.0054 0.0001 0.0000 -0.0002 0.0001 -0.0211 -0.0048 -0.0253 0.0045 ( 51.15%) 0.7152* C 11 s( 35.48%)p 1.82( 64.45%)d 0.00( 0.06%) 0.0000 0.5956 0.0078 0.0013 0.0000 -0.1996 0.0250 -0.0018 -0.0008 0.7772 -0.0016 0.0055 0.0028 0.0017 -0.0005 0.0002 -0.0001 -0.0083 -0.0025 0.0002 0.0001 -0.0003 0.0000 -0.0170 -0.0037 -0.0147 0.0074 36. (1.98011) BD ( 1) C 10- H 19 ( 60.30%) 0.7766* C 10 s( 27.99%)p 2.57( 71.96%)d 0.00( 0.05%) 0.0000 0.5287 0.0204 0.0022 -0.0001 0.5883 -0.0119 0.0041 -0.0011 0.6110 0.0037 0.0042 -0.0012 -0.0019 -0.0011 -0.0006 0.0000 0.0141 0.0079 0.0005 -0.0004 0.0003 -0.0002 0.0008 -0.0008 -0.0139 0.0019 ( 39.70%) 0.6300* H 19 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0012 -0.0013 -0.0165 -0.0197 0.0005 37. (1.97288) BD ( 1) C 11- C 12 ( 51.12%) 0.7150* C 11 s( 35.51%)p 1.81( 64.42%)d 0.00( 0.07%) 0.0000 0.5959 0.0074 0.0016 0.0000 -0.5374 0.0228 -0.0039 -0.0020 -0.5956 -0.0103 -0.0042 -0.0023 0.0035 -0.0005 0.0002 -0.0001 0.0187 0.0044 0.0003 0.0000 0.0001 -0.0001 -0.0029 0.0000 -0.0147 0.0074 ( 48.88%) 0.6991* C 12 s( 34.99%)p 1.85( 64.89%)d 0.00( 0.13%) 0.0000 0.5915 -0.0064 -0.0014 0.0013 0.5841 0.0310 0.0029 0.0007 0.5536 -0.0113 0.0102 0.0030 0.0029 0.0001 0.0002 0.0001 0.0232 0.0072 0.0002 -0.0001 0.0002 -0.0001 -0.0033 0.0017 -0.0251 0.0044 38. (1.61169) BD ( 2) C 11- C 12 ( 44.55%) 0.6675* C 11 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0067 0.0058 -0.0012 0.0009 0.0170 -0.0043 0.0001 0.0013 -0.0029 0.0029 0.0015 -0.0002 0.9994 -0.0167 -0.0108 -0.0017 -0.0004 0.0006 -0.0182 0.0043 -0.0066 -0.0014 0.0002 -0.0004 0.0011 -0.0017 ( 55.45%) 0.7446* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0010 0.0028 -0.0012 0.0004 0.0017 -0.0017 -0.0013 -0.0006 -0.0058 -0.0007 -0.0009 -0.0003 0.9995 -0.0186 -0.0159 -0.0006 0.0002 -0.0002 0.0019 0.0010 0.0199 0.0001 -0.0007 0.0007 0.0012 -0.0006 39. (1.99186) BD ( 1) C 11- N 16 ( 40.16%) 0.6337* C 11 s( 28.74%)p 2.48( 71.17%)d 0.00( 0.09%) 0.0000 0.5356 -0.0231 -0.0038 0.0000 0.8183 0.0349 0.0005 -0.0017 -0.2013 -0.0086 -0.0002 0.0004 -0.0179 -0.0055 -0.0005 0.0009 -0.0091 -0.0053 -0.0009 -0.0028 0.0003 0.0007 0.0173 0.0101 -0.0181 0.0050 ( 59.84%) 0.7735* N 16 s( 38.41%)p 1.60( 61.38%)d 0.01( 0.21%) 0.0000 0.6198 0.0005 -0.0004 -0.0003 -0.7601 0.0164 -0.0107 -0.0016 0.1865 -0.0040 0.0026 0.0004 0.0279 0.0000 0.0039 -0.0005 -0.0151 -0.0016 -0.0130 -0.0003 0.0031 0.0001 0.0289 0.0031 -0.0290 0.0009 40. (1.97689) BD ( 1) C 12- C 13 ( 50.28%) 0.7091* C 12 s( 36.91%)p 1.71( 62.97%)d 0.00( 0.12%) 0.0000 0.6073 -0.0176 -0.0008 -0.0008 -0.7744 -0.0246 -0.0039 -0.0016 0.1681 -0.0324 0.0081 0.0015 0.0029 -0.0001 0.0002 0.0000 -0.0148 -0.0019 -0.0002 0.0001 0.0003 -0.0001 0.0161 0.0081 -0.0244 0.0041 ( 49.72%) 0.7051* C 13 s( 36.32%)p 1.75( 63.57%)d 0.00( 0.11%) 0.0000 0.6024 -0.0182 0.0001 -0.0007 0.7678 -0.0061 0.0103 0.0008 -0.2103 0.0430 0.0031 -0.0010 -0.0013 0.0000 0.0000 0.0001 -0.0045 -0.0058 0.0000 -0.0001 0.0001 0.0000 0.0202 0.0059 -0.0236 0.0049 41. (1.98006) BD ( 1) C 12- H 15 ( 60.26%) 0.7763* C 12 s( 27.96%)p 2.57( 71.99%)d 0.00( 0.05%) 0.0000 0.5284 0.0203 0.0022 -0.0002 0.2376 -0.0117 0.0018 -0.0004 -0.8144 0.0023 -0.0061 0.0013 -0.0047 -0.0011 -0.0006 0.0000 -0.0085 -0.0039 0.0003 -0.0003 -0.0005 0.0004 -0.0113 -0.0070 -0.0139 0.0018 ( 39.74%) 0.6304* H 15 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0012 -0.0013 -0.0056 0.0251 0.0005 42. (1.97900) BD ( 1) C 13- H 14 ( 61.23%) 0.7825* C 13 s( 27.96%)p 2.57( 72.00%)d 0.00( 0.04%) 0.0000 0.5284 0.0202 -0.0001 -0.0002 -0.5828 -0.0060 -0.0025 0.0027 -0.6166 -0.0084 0.0018 0.0006 0.0012 0.0002 0.0000 0.0000 0.0149 0.0071 -0.0001 0.0000 -0.0002 0.0000 0.0002 -0.0006 -0.0124 0.0012 ( 38.77%) 0.6227* H 14 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0012 -0.0012 0.0200 0.0192 0.0000 43. (1.98769) BD ( 1) N 16- H 17 ( 69.11%) 0.8313* N 16 s( 25.67%)p 2.89( 74.16%)d 0.01( 0.17%) 0.0000 0.5067 -0.0002 -0.0014 0.0000 0.2298 -0.0219 -0.0051 -0.0008 -0.7831 0.0189 0.0015 -0.0008 0.2733 -0.0005 0.0000 -0.0006 -0.0013 -0.0034 0.0053 0.0004 -0.0338 0.0010 -0.0213 -0.0028 -0.0087 0.0005 ( 30.89%) 0.5558* H 17 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0026 -0.0005 -0.0064 0.0236 -0.0071 44. (1.98771) BD ( 1) N 16- H 18 ( 69.13%) 0.8314* N 16 s( 25.68%)p 2.89( 74.15%)d 0.01( 0.17%) 0.0000 0.5067 -0.0002 -0.0014 0.0000 0.5664 -0.0281 -0.0052 -0.0004 0.5886 -0.0066 0.0010 0.0011 0.2710 -0.0004 0.0000 -0.0006 0.0183 0.0042 0.0203 -0.0002 0.0274 -0.0010 -0.0111 0.0012 -0.0089 0.0005 ( 30.87%) 0.5557* H 18 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0026 -0.0005 -0.0166 -0.0181 -0.0070 ---------------- non-Lewis ---------------------------------------------------- 45. (0.00718) BD*( 1) C 1- C 2 ( 49.58%) 0.7041* C 1 s( 30.99%)p 2.22( 68.91%)d 0.00( 0.10%) 0.0000 0.5558 -0.0323 0.0000 0.0002 -0.4184 -0.0053 -0.0018 0.0019 -0.7169 -0.0008 -0.0043 0.0014 -0.0022 0.0000 0.0000 0.0000 0.0210 -0.0024 0.0001 0.0000 0.0001 0.0000 -0.0183 0.0033 -0.0145 0.0024 ( 50.42%) -0.7101* C 2 s( 29.42%)p 2.39( 70.44%)d 0.00( 0.14%) 0.0000 0.5420 -0.0219 0.0000 0.0003 0.4307 0.0053 0.0044 0.0006 0.7202 0.0141 0.0073 0.0026 0.0023 0.0001 0.0000 0.0000 0.0282 -0.0025 0.0001 0.0000 0.0002 0.0000 -0.0135 0.0009 -0.0198 0.0026 46. (0.03136) BD*( 1) C 1- O 6 ( 69.51%) 0.8337* C 1 s( 19.09%)p 4.23( 80.73%)d 0.01( 0.18%) 0.0000 0.4358 -0.0305 -0.0020 -0.0004 0.8805 0.0250 0.0072 -0.0019 -0.1753 -0.0244 0.0037 -0.0001 -0.0015 -0.0001 0.0000 0.0000 -0.0092 -0.0096 -0.0001 0.0000 0.0000 0.0000 0.0324 0.0080 -0.0231 -0.0030 ( 30.49%) -0.5522* O 6 s( 28.31%)p 2.53( 71.51%)d 0.01( 0.18%) 0.0000 0.5319 -0.0152 0.0015 0.0000 -0.8230 0.0118 -0.0105 0.0003 0.1933 0.0121 0.0015 -0.0019 0.0016 0.0000 0.0000 0.0000 -0.0297 -0.0012 -0.0002 0.0000 0.0001 0.0000 0.0173 0.0019 -0.0245 0.0013 47. (0.02141) BD*( 1) C 1- H 22 ( 40.31%) 0.6349* C 1 s( 25.09%)p 2.98( 74.82%)d 0.00( 0.10%) 0.0000 -0.5004 -0.0217 -0.0005 0.0000 0.1508 0.0033 -0.0037 0.0027 -0.4725 -0.0010 0.0000 0.0010 -0.7085 0.0136 0.0020 -0.0026 0.0031 0.0009 0.0095 -0.0023 -0.0224 0.0002 0.0071 0.0007 -0.0176 0.0013 ( 59.69%) -0.7726* H 22 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0034 0.0000 -0.0056 0.0177 0.0210 48. (0.02139) BD*( 1) C 1- H 23 ( 40.30%) 0.6348* C 1 s( 25.09%)p 2.98( 74.81%)d 0.00( 0.10%) 0.0000 -0.5004 -0.0218 -0.0005 0.0000 0.1523 0.0033 -0.0037 0.0027 -0.4777 -0.0008 0.0001 0.0010 0.7046 -0.0136 -0.0020 0.0026 0.0032 0.0009 -0.0096 0.0023 0.0225 -0.0002 0.0072 0.0007 -0.0173 0.0013 ( 59.70%) -0.7727* H 23 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0034 0.0000 -0.0057 0.0179 -0.0209 49. (0.00430) BD*( 1) C 2- H 3 ( 39.84%) 0.6312* C 2 s( 23.12%)p 3.32( 76.78%)d 0.00( 0.09%) 0.0000 -0.4808 -0.0076 0.0013 0.0002 0.8624 -0.0008 -0.0041 -0.0019 -0.1548 0.0133 -0.0028 -0.0003 -0.0014 0.0001 0.0000 0.0000 0.0140 -0.0006 0.0001 0.0000 0.0000 0.0000 -0.0208 -0.0026 0.0173 -0.0010 ( 60.16%) -0.7756* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0001 0.0001 -0.0215 0.0025 0.0000 50. (0.00853) BD*( 1) C 2- H 4 ( 39.72%) 0.6302* C 2 s( 23.75%)p 3.21( 76.16%)d 0.00( 0.09%) 0.0000 -0.4873 -0.0062 -0.0004 0.0000 -0.1852 0.0076 -0.0024 0.0000 0.4744 0.0060 -0.0035 0.0000 0.7085 -0.0087 -0.0005 0.0002 0.0045 0.0017 0.0119 -0.0008 -0.0220 -0.0017 0.0044 0.0006 -0.0163 -0.0005 ( 60.28%) -0.7764* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0015 0.0002 0.0041 -0.0115 -0.0163 51. (0.00854) BD*( 1) C 2- H 5 ( 39.73%) 0.6303* C 2 s( 23.75%)p 3.21( 76.16%)d 0.00( 0.09%) 0.0000 -0.4873 -0.0062 -0.0004 0.0000 -0.1865 0.0076 -0.0024 0.0000 0.4796 0.0060 -0.0034 0.0000 -0.7047 0.0088 0.0004 -0.0002 0.0047 0.0017 -0.0119 0.0008 0.0222 0.0017 0.0046 0.0007 -0.0160 -0.0005 ( 60.27%) -0.7763* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0015 0.0002 0.0041 -0.0116 0.0163 52. (0.09987) BD*( 1) O 6- C 7 ( 30.98%) 0.5566* O 6 s( 32.09%)p 2.11( 67.68%)d 0.01( 0.23%) 0.0000 -0.5665 0.0052 -0.0030 0.0002 -0.5156 0.0083 -0.0036 -0.0008 -0.6410 0.0052 -0.0028 0.0015 -0.0006 0.0000 0.0000 0.0000 -0.0335 -0.0019 0.0000 0.0000 -0.0001 0.0000 0.0229 0.0010 0.0251 -0.0001 ( 69.02%) -0.8308* C 7 s( 26.95%)p 2.70( 72.88%)d 0.01( 0.17%) 0.0000 -0.5191 -0.0001 -0.0027 0.0002 0.5954 0.0065 0.0046 -0.0012 0.6108 0.0320 0.0037 -0.0088 0.0003 0.0001 0.0000 0.0000 -0.0361 -0.0086 0.0000 0.0000 0.0000 0.0000 0.0056 0.0043 0.0165 0.0062 53. (0.06219) BD*( 1) C 7- C 8 ( 51.59%) 0.7183* C 7 s( 38.68%)p 1.58( 61.26%)d 0.00( 0.06%) 0.0000 0.6215 0.0207 -0.0055 -0.0005 0.7541 -0.0277 0.0074 0.0009 -0.2077 0.0024 -0.0032 0.0020 -0.0021 0.0000 0.0000 0.0000 -0.0158 0.0011 -0.0001 0.0000 0.0000 0.0000 0.0185 0.0012 -0.0044 -0.0025 ( 48.41%) -0.6958* C 8 s( 30.11%)p 2.32( 69.82%)d 0.00( 0.07%) 0.0000 0.5486 0.0093 -0.0015 0.0002 -0.8084 0.0103 -0.0032 0.0015 0.2109 -0.0034 0.0000 -0.0003 0.0022 0.0000 0.0000 0.0000 -0.0087 -0.0049 -0.0002 0.0000 0.0000 0.0000 0.0186 0.0059 -0.0160 0.0017 54. (0.01764) BD*( 1) C 7- O 21 ( 65.09%) 0.8068* C 7 s( 34.31%)p 1.91( 65.56%)d 0.00( 0.13%) 0.0000 0.5849 -0.0305 0.0062 0.0003 -0.2728 -0.0212 -0.0014 0.0001 0.7599 0.0570 0.0039 -0.0006 0.0026 0.0002 0.0000 0.0000 -0.0193 -0.0069 -0.0001 0.0000 0.0002 0.0001 -0.0211 -0.0114 -0.0165 -0.0049 ( 34.91%) -0.5908* O 21 s( 40.72%)p 1.44( 58.81%)d 0.01( 0.47%) 0.0000 0.6381 -0.0063 0.0018 0.0001 0.2453 -0.0033 -0.0026 -0.0004 -0.7264 0.0149 0.0032 0.0004 -0.0023 0.0000 0.0000 0.0000 -0.0343 -0.0016 -0.0001 0.0000 0.0003 0.0000 -0.0487 -0.0021 -0.0342 -0.0010 55. (0.27236) BD*( 2) C 7- O 21 ( 70.77%) 0.8412* C 7 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 -0.0001 0.0000 -0.0001 0.0001 0.0022 -0.0001 -0.0001 0.0000 -0.0026 0.0000 0.0000 0.0000 0.9985 -0.0218 -0.0140 0.0123 0.0001 0.0000 -0.0153 0.0015 0.0439 -0.0020 0.0001 0.0000 0.0003 -0.0001 ( 29.23%) -0.5407* O 21 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0021 0.0000 0.0000 0.0000 -0.0026 0.0000 0.0000 0.0000 0.9982 -0.0102 -0.0013 -0.0019 -0.0002 0.0000 0.0176 0.0004 -0.0562 -0.0007 -0.0001 0.0000 -0.0003 0.0000 56. (0.02044) BD*( 1) C 8- C 9 ( 48.88%) 0.6991* C 8 s( 34.54%)p 1.89( 65.38%)d 0.00( 0.08%) 0.0000 -0.5877 0.0068 -0.0014 -0.0001 -0.5527 0.0055 -0.0030 -0.0019 -0.5899 -0.0189 -0.0024 -0.0021 0.0007 0.0000 0.0000 0.0000 -0.0127 -0.0122 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0008 0.0211 -0.0037 ( 51.12%) -0.7150* C 9 s( 35.44%)p 1.82( 64.44%)d 0.00( 0.12%) 0.0000 -0.5953 0.0058 0.0006 0.0011 0.5795 -0.0212 0.0046 0.0014 0.5548 0.0127 0.0085 0.0026 -0.0008 0.0001 -0.0001 0.0000 -0.0217 -0.0073 0.0001 -0.0001 0.0001 0.0000 0.0047 -0.0017 0.0251 -0.0055 57. (0.02177) BD*( 1) C 8- C 13 ( 48.91%) 0.6994* C 8 s( 35.25%)p 1.84( 64.68%)d 0.00( 0.08%) 0.0000 -0.5936 0.0077 0.0006 0.0002 -0.1997 0.0161 -0.0023 -0.0009 0.7788 0.0133 0.0029 0.0020 0.0011 0.0000 0.0000 0.0000 0.0071 0.0060 0.0000 0.0000 0.0000 -0.0001 0.0115 0.0101 0.0207 -0.0036 ( 51.09%) -0.7148* C 13 s( 35.60%)p 1.81( 64.29%)d 0.00( 0.12%) 0.0000 -0.5966 0.0061 0.0001 -0.0009 0.2609 -0.0254 0.0005 0.0005 -0.7576 -0.0007 -0.0115 -0.0020 -0.0003 0.0001 -0.0001 0.0001 0.0088 0.0055 0.0001 0.0000 -0.0001 0.0000 0.0199 0.0049 0.0248 -0.0054 58. (0.40178) BD*( 2) C 8- C 13 ( 43.85%) 0.6622* C 8 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0001 -0.0002 -0.0004 0.0000 -0.0023 0.0000 -0.0005 -0.0001 0.0009 -0.0001 -0.0002 -0.0001 -0.9999 0.0066 0.0094 0.0013 0.0000 0.0000 -0.0009 -0.0049 0.0079 0.0041 -0.0001 0.0000 -0.0001 0.0001 ( 56.15%) -0.7493* C 13 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 -0.0002 -0.0004 0.0000 -0.0018 0.0001 -0.0004 0.0000 -0.0002 0.0000 0.0000 -0.0002 -0.9997 -0.0070 0.0129 -0.0018 0.0000 0.0000 -0.0039 0.0013 -0.0195 -0.0031 -0.0001 0.0001 -0.0001 0.0001 59. (0.01175) BD*( 1) C 9- C 10 ( 50.35%) 0.7096* C 9 s( 36.36%)p 1.75( 63.53%)d 0.00( 0.11%) 0.0000 -0.6027 0.0191 0.0000 -0.0010 -0.7784 0.0233 -0.0062 -0.0025 0.1658 0.0364 0.0059 0.0006 0.0025 0.0000 0.0000 -0.0001 0.0145 0.0015 0.0000 0.0001 0.0000 -0.0001 -0.0159 -0.0081 0.0232 -0.0045 ( 49.65%) -0.7046* C 10 s( 36.95%)p 1.70( 62.94%)d 0.00( 0.11%) 0.0000 -0.6076 0.0178 -0.0001 0.0003 0.7640 0.0070 0.0070 0.0025 -0.2098 -0.0398 0.0053 0.0005 -0.0007 0.0000 -0.0003 0.0000 0.0045 0.0056 0.0003 -0.0002 0.0002 -0.0001 -0.0209 -0.0063 0.0238 -0.0039 60. (0.29930) BD*( 2) C 9- C 10 ( 54.87%) 0.7407* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0001 -0.0010 0.0005 -0.0002 -0.0029 -0.0005 0.0011 0.0002 0.0013 0.0005 -0.0002 0.0001 -0.9995 -0.0132 0.0191 0.0013 -0.0001 0.0000 -0.0151 -0.0050 0.0151 -0.0012 -0.0001 0.0000 -0.0003 0.0002 ( 45.13%) -0.6718* C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0007 -0.0016 0.0007 -0.0006 -0.0016 0.0022 0.0008 0.0002 -0.0009 -0.0002 -0.0005 -0.0004 -0.9995 0.0203 0.0173 0.0016 -0.0003 0.0001 0.0159 0.0032 0.0093 -0.0025 0.0000 0.0000 -0.0008 0.0004 61. (0.01369) BD*( 1) C 9- H 20 ( 38.43%) 0.6199* C 9 s( 28.08%)p 2.56( 71.88%)d 0.00( 0.04%) 0.0000 -0.5295 -0.0204 -0.0006 -0.0001 0.2358 0.0021 0.0027 -0.0018 -0.8143 -0.0103 -0.0007 0.0016 -0.0017 -0.0002 0.0001 0.0000 0.0084 0.0039 0.0000 0.0000 -0.0002 0.0000 0.0123 0.0058 0.0125 -0.0013 ( 61.57%) -0.7847* H 20 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0012 0.0014 -0.0100 0.0257 0.0000 62. (0.02341) BD*( 1) C 10- C 11 ( 51.15%) 0.7152* C 10 s( 34.93%)p 1.86( 64.95%)d 0.00( 0.13%) 0.0000 0.5909 -0.0062 -0.0025 0.0006 0.2608 0.0328 -0.0026 -0.0010 -0.7617 -0.0043 -0.0102 -0.0032 0.0000 0.0001 0.0003 0.0001 -0.0107 -0.0054 0.0001 0.0000 -0.0002 0.0001 -0.0211 -0.0048 -0.0253 0.0045 ( 48.85%) -0.6989* C 11 s( 35.48%)p 1.82( 64.45%)d 0.00( 0.06%) 0.0000 0.5956 0.0078 0.0013 0.0000 -0.1996 0.0250 -0.0018 -0.0008 0.7772 -0.0016 0.0055 0.0028 0.0017 -0.0005 0.0002 -0.0001 -0.0083 -0.0025 0.0002 0.0001 -0.0003 0.0000 -0.0170 -0.0037 -0.0147 0.0074 63. (0.01418) BD*( 1) C 10- H 19 ( 39.70%) 0.6300* C 10 s( 27.99%)p 2.57( 71.96%)d 0.00( 0.05%) 0.0000 -0.5287 -0.0204 -0.0022 0.0001 -0.5883 0.0119 -0.0041 0.0011 -0.6110 -0.0037 -0.0042 0.0012 0.0019 0.0011 0.0006 0.0000 -0.0141 -0.0079 -0.0005 0.0004 -0.0003 0.0002 -0.0008 0.0008 0.0139 -0.0019 ( 60.30%) -0.7766* H 19 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0012 0.0013 0.0165 0.0197 -0.0005 64. (0.02327) BD*( 1) C 11- C 12 ( 48.88%) 0.6991* C 11 s( 35.51%)p 1.81( 64.42%)d 0.00( 0.07%) 0.0000 -0.5959 -0.0074 -0.0016 0.0000 0.5374 -0.0228 0.0039 0.0020 0.5956 0.0103 0.0042 0.0023 -0.0035 0.0005 -0.0002 0.0001 -0.0187 -0.0044 -0.0003 0.0000 -0.0001 0.0001 0.0029 0.0000 0.0147 -0.0074 ( 51.12%) -0.7150* C 12 s( 34.99%)p 1.85( 64.89%)d 0.00( 0.13%) 0.0000 -0.5915 0.0064 0.0014 -0.0013 -0.5841 -0.0310 -0.0029 -0.0007 -0.5536 0.0113 -0.0102 -0.0030 -0.0029 -0.0001 -0.0002 -0.0001 -0.0232 -0.0072 -0.0002 0.0001 -0.0002 0.0001 0.0033 -0.0017 0.0251 -0.0044 65. (0.40627) BD*( 2) C 11- C 12 ( 55.45%) 0.7446* C 11 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0067 0.0058 -0.0012 0.0009 0.0170 -0.0043 0.0001 0.0013 -0.0029 0.0029 0.0015 -0.0002 0.9994 -0.0167 -0.0108 -0.0017 -0.0004 0.0006 -0.0182 0.0043 -0.0066 -0.0014 0.0002 -0.0004 0.0011 -0.0017 ( 44.55%) -0.6675* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0010 0.0028 -0.0012 0.0004 0.0017 -0.0017 -0.0013 -0.0006 -0.0058 -0.0007 -0.0009 -0.0003 0.9995 -0.0186 -0.0159 -0.0006 0.0002 -0.0002 0.0019 0.0010 0.0199 0.0001 -0.0007 0.0007 0.0012 -0.0006 66. (0.01806) BD*( 1) C 11- N 16 ( 59.84%) 0.7735* C 11 s( 28.74%)p 2.48( 71.17%)d 0.00( 0.09%) 0.0000 0.5356 -0.0231 -0.0038 0.0000 0.8183 0.0349 0.0005 -0.0017 -0.2013 -0.0086 -0.0002 0.0004 -0.0179 -0.0055 -0.0005 0.0009 -0.0091 -0.0053 -0.0009 -0.0028 0.0003 0.0007 0.0173 0.0101 -0.0181 0.0050 ( 40.16%) -0.6337* N 16 s( 38.41%)p 1.60( 61.38%)d 0.01( 0.21%) 0.0000 0.6198 0.0005 -0.0004 -0.0003 -0.7601 0.0164 -0.0107 -0.0016 0.1865 -0.0040 0.0026 0.0004 0.0279 0.0000 0.0039 -0.0005 -0.0151 -0.0016 -0.0130 -0.0003 0.0031 0.0001 0.0289 0.0031 -0.0290 0.0009 67. (0.01239) BD*( 1) C 12- C 13 ( 49.72%) 0.7051* C 12 s( 36.91%)p 1.71( 62.97%)d 0.00( 0.12%) 0.0000 0.6073 -0.0176 -0.0008 -0.0008 -0.7744 -0.0246 -0.0039 -0.0016 0.1681 -0.0324 0.0081 0.0015 0.0029 -0.0001 0.0002 0.0000 -0.0148 -0.0019 -0.0002 0.0001 0.0003 -0.0001 0.0161 0.0081 -0.0244 0.0041 ( 50.28%) -0.7091* C 13 s( 36.32%)p 1.75( 63.57%)d 0.00( 0.11%) 0.0000 0.6024 -0.0182 0.0001 -0.0007 0.7678 -0.0061 0.0103 0.0008 -0.2103 0.0430 0.0031 -0.0010 -0.0013 0.0000 0.0000 0.0001 -0.0045 -0.0058 0.0000 -0.0001 0.0001 0.0000 0.0202 0.0059 -0.0236 0.0049 68. (0.01406) BD*( 1) C 12- H 15 ( 39.74%) 0.6304* C 12 s( 27.96%)p 2.57( 71.99%)d 0.00( 0.05%) 0.0000 -0.5284 -0.0203 -0.0022 0.0002 -0.2376 0.0117 -0.0018 0.0004 0.8144 -0.0023 0.0061 -0.0013 0.0047 0.0011 0.0006 0.0000 0.0085 0.0039 -0.0003 0.0003 0.0005 -0.0004 0.0113 0.0070 0.0139 -0.0018 ( 60.26%) -0.7763* H 15 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0012 0.0013 0.0056 -0.0251 -0.0005 69. (0.01337) BD*( 1) C 13- H 14 ( 38.77%) 0.6227* C 13 s( 27.96%)p 2.57( 72.00%)d 0.00( 0.04%) 0.0000 -0.5284 -0.0202 0.0001 0.0002 0.5828 0.0060 0.0025 -0.0027 0.6166 0.0084 -0.0018 -0.0006 -0.0012 -0.0002 0.0000 0.0000 -0.0149 -0.0071 0.0001 0.0000 0.0002 0.0000 -0.0002 0.0006 0.0124 -0.0012 ( 61.23%) -0.7825* H 14 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0012 0.0012 -0.0200 -0.0192 0.0000 70. (0.00803) BD*( 1) N 16- H 17 ( 30.89%) 0.5558* N 16 s( 25.67%)p 2.89( 74.16%)d 0.01( 0.17%) 0.0000 -0.5067 0.0002 0.0014 0.0000 -0.2298 0.0219 0.0051 0.0008 0.7831 -0.0189 -0.0015 0.0008 -0.2733 0.0005 0.0000 0.0006 0.0013 0.0034 -0.0053 -0.0004 0.0338 -0.0010 0.0213 0.0028 0.0087 -0.0005 ( 69.11%) -0.8313* H 17 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0026 0.0005 0.0064 -0.0236 0.0071 71. (0.00803) BD*( 1) N 16- H 18 ( 30.87%) 0.5557* N 16 s( 25.68%)p 2.89( 74.15%)d 0.01( 0.17%) 0.0000 -0.5067 0.0002 0.0014 0.0000 -0.5664 0.0281 0.0052 0.0004 -0.5886 0.0066 -0.0010 -0.0011 -0.2710 0.0004 0.0000 0.0006 -0.0183 -0.0042 -0.0203 0.0002 -0.0274 0.0010 0.0111 -0.0012 0.0089 -0.0005 ( 69.13%) -0.8314* H 18 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0026 0.0005 0.0166 0.0181 0.0070 72. (0.00363) RY ( 1) C 1 s( 30.04%)p 2.15( 64.55%)d 0.18( 5.41%) 0.0000 0.0022 0.5477 0.0187 -0.0112 0.0167 -0.5436 -0.0560 -0.0486 -0.0304 -0.5792 -0.0661 0.0588 -0.0001 -0.0008 -0.0004 0.0001 -0.1676 -0.0452 0.0002 -0.0001 0.0001 -0.0001 -0.1350 -0.0241 0.0718 0.0012 73. (0.00177) RY ( 2) C 1 s( 21.81%)p 2.99( 65.26%)d 0.59( 12.92%) 0.0000 0.0138 0.4607 -0.0749 -0.0102 0.0230 -0.2226 0.1490 -0.1971 -0.0374 0.7165 0.1083 0.1226 -0.0001 0.0032 0.0003 0.0003 -0.3009 0.1306 -0.0003 0.0001 -0.0008 0.0000 0.0791 0.0163 0.0947 -0.0783 74. (0.00155) RY ( 3) C 1 s( 0.00%)p 1.00( 78.03%)d 0.28( 21.97%) 0.0000 0.0000 0.0010 0.0001 -0.0003 0.0001 -0.0012 -0.0003 -0.0001 0.0001 0.0031 -0.0007 -0.0003 -0.0301 -0.8470 0.1832 0.1683 0.0008 -0.0001 -0.2780 0.0789 0.3062 0.2060 0.0001 0.0007 0.0028 0.0011 75. (0.00098) RY ( 4) C 1 s( 12.21%)p 3.76( 45.84%)d 3.44( 41.95%) 0.0000 0.0009 0.3347 -0.0764 0.0646 0.0050 0.5883 -0.2132 0.0732 -0.0290 -0.0738 0.2110 0.1034 -0.0001 -0.0006 0.0013 0.0001 -0.1017 -0.2316 0.0018 -0.0013 -0.0017 0.0022 -0.2216 -0.2957 0.4197 -0.2070 76. (0.00071) RY ( 5) C 1 s( 5.01%)p10.55( 52.85%)d 8.41( 42.14%) 0.0000 0.0031 -0.1054 0.1898 -0.0542 0.0426 -0.2143 -0.5806 -0.0587 0.0057 0.2957 -0.2292 -0.0028 0.0003 -0.0115 0.0083 -0.0099 0.1830 -0.0079 0.0404 0.0021 0.0018 -0.0046 -0.6090 0.0612 0.0958 0.0487 77. (0.00066) RY ( 6) C 1 s( 0.02%)p99.99( 18.15%)d99.99( 81.83%) 0.0000 0.0001 -0.0045 0.0123 -0.0059 0.0018 -0.0076 -0.0224 -0.0043 0.0002 0.0116 -0.0104 0.0002 -0.0066 0.2948 -0.2097 0.2230 0.0094 -0.0008 -0.8968 -0.0720 -0.0336 0.0822 -0.0289 0.0016 0.0069 0.0023 78. (0.00027) RY ( 7) C 1 s( 24.09%)p 1.40( 33.84%)d 1.75( 42.07%) 0.0000 0.0019 -0.1443 0.4671 0.0432 -0.0166 -0.0202 -0.2438 -0.2601 -0.0090 -0.0304 -0.1850 -0.4188 0.0000 -0.0002 0.0007 -0.0021 -0.3532 -0.0428 0.0003 0.0011 -0.0027 0.0021 0.4000 -0.0639 0.2768 -0.2311 79. (0.00008) RY ( 8) C 1 s( 35.53%)p 0.28( 10.12%)d 1.53( 54.35%) 80. (0.00007) RY ( 9) C 1 s( 0.04%)p99.99( 5.35%)d99.99( 94.61%) 81. (0.00004) RY (10) C 1 s( 0.07%)p99.99( 24.16%)d99.99( 75.77%) 82. (0.00002) RY (11) C 1 s( 2.48%)p23.13( 57.35%)d16.20( 40.17%) 83. (0.00001) RY (12) C 1 s( 7.04%)p 6.93( 48.78%)d 6.28( 44.18%) 84. (0.00000) RY (13) C 1 s( 37.31%)p 0.44( 16.59%)d 1.24( 46.10%) 85. (0.00000) RY (14) C 1 s( 4.77%)p11.57( 55.19%)d 8.39( 40.04%) 86. (0.00000) RY (15) C 1 s( 1.40%)p61.79( 86.29%)d 8.82( 12.31%) 87. (0.00000) RY (16) C 1 s( 14.39%)p 2.82( 40.51%)d 3.14( 45.10%) 88. (0.00000) RY (17) C 1 s( 22.07%)p 2.53( 55.77%)d 1.00( 22.16%) 89. (0.00000) RY (18) C 1 s( 42.58%)p 0.93( 39.55%)d 0.42( 17.87%) 90. (0.00000) RY (19) C 1 s( 28.41%)p 1.48( 42.01%)d 1.04( 29.58%) 91. (0.00000) RY (20) C 1 s( 0.01%)p 1.00( 1.88%)d52.10( 98.11%) 92. (0.00000) RY (21) C 1 s( 7.76%)p 6.59( 51.13%)d 5.30( 41.11%) 93. (0.00000) RY (22) C 1 s( 2.72%)p 2.76( 7.51%)d33.02( 89.77%) 94. (0.00208) RY ( 1) C 2 s( 6.49%)p13.78( 89.45%)d 0.63( 4.06%) 0.0000 -0.0019 0.2505 0.0408 0.0226 0.0001 -0.9060 0.0171 -0.0103 0.0127 0.2665 0.0129 -0.0429 0.0001 0.0019 0.0000 -0.0001 -0.0548 -0.0226 -0.0003 0.0002 0.0000 0.0002 0.0372 -0.1788 -0.0166 0.0587 95. (0.00075) RY ( 2) C 2 s( 0.00%)p 1.00( 80.27%)d 0.25( 19.73%) 0.0000 0.0000 -0.0005 -0.0002 0.0014 0.0000 -0.0009 -0.0002 0.0005 0.0001 0.0036 0.0001 -0.0009 -0.0234 -0.8840 -0.0729 0.1235 -0.0001 0.0000 -0.0408 -0.0730 -0.4007 -0.1726 -0.0016 -0.0007 -0.0024 -0.0010 96. (0.00026) RY ( 3) C 2 s( 36.38%)p 1.47( 53.54%)d 0.28( 10.08%) 0.0000 0.0047 -0.2686 0.5400 0.0080 -0.0046 0.1166 -0.1674 0.1277 -0.0174 0.5369 -0.1966 0.3877 -0.0001 0.0020 -0.0006 0.0015 0.0131 0.0641 -0.0002 0.0003 -0.0001 -0.0001 0.2626 -0.1016 -0.1169 0.0598 97. (0.00010) RY ( 4) C 2 s( 59.32%)p 0.26( 15.51%)d 0.42( 25.17%) 98. (0.00008) RY ( 5) C 2 s( 3.58%)p12.11( 43.35%)d14.83( 53.07%) 99. (0.00006) RY ( 6) C 2 s( 0.01%)p 1.00( 6.81%)d13.67( 93.18%) 100. (0.00002) RY ( 7) C 2 s( 13.71%)p 1.04( 14.20%)d 5.26( 72.09%) 101. (0.00001) RY ( 8) C 2 s( 0.19%)p73.72( 14.07%)d99.99( 85.73%) 102. (0.00001) RY ( 9) C 2 s( 23.00%)p 1.67( 38.49%)d 1.67( 38.50%) 103. (0.00000) RY (10) C 2 s( 0.16%)p65.78( 10.26%)d99.99( 89.59%) 104. (0.00000) RY (11) C 2 s( 50.88%)p 0.83( 42.42%)d 0.13( 6.71%) 105. (0.00000) RY (12) C 2 s( 9.92%)p 6.90( 68.49%)d 2.17( 21.58%) 106. (0.00000) RY (13) C 2 s( 0.47%)p99.99( 92.41%)d15.07( 7.11%) 107. (0.00000) RY (14) C 2 s( 22.58%)p 2.79( 62.95%)d 0.64( 14.47%) 108. (0.00000) RY (15) C 2 s( 35.30%)p 0.30( 10.70%)d 1.53( 54.00%) 109. (0.00000) RY (16) C 2 s( 0.00%)p 1.00( 54.34%)d 0.84( 45.66%) 110. (0.00000) RY (17) C 2 s( 2.09%)p 2.32( 4.85%)d44.52( 93.05%) 111. (0.00000) RY (18) C 2 s( 14.85%)p 3.48( 51.72%)d 2.25( 33.43%) 112. (0.00000) RY (19) C 2 s( 0.01%)p 1.00( 38.84%)d 1.57( 61.15%) 113. (0.00000) RY (20) C 2 s( 17.78%)p 2.97( 52.90%)d 1.65( 29.32%) 114. (0.00000) RY (21) C 2 s( 2.86%)p18.66( 53.31%)d15.34( 43.83%) 115. (0.00000) RY (22) C 2 s( 0.39%)p 4.08( 1.57%)d99.99( 98.04%) 116. (0.00061) RY ( 1) H 3 s( 95.97%)p 0.04( 4.03%) 0.0040 0.9797 -0.0012 -0.1936 -0.0527 0.0000 117. (0.00009) RY ( 2) H 3 s( 38.55%)p 1.59( 61.45%) 118. (0.00004) RY ( 3) H 3 s( 0.01%)p 1.00( 99.99%) 119. (0.00004) RY ( 4) H 3 s( 52.69%)p 0.90( 47.31%) 120. (0.00001) RY ( 5) H 3 s( 12.82%)p 6.80( 87.18%) 121. (0.00115) RY ( 1) H 4 s( 98.64%)p 0.01( 1.36%) 0.0035 0.9931 -0.0026 -0.0153 -0.1051 -0.0486 122. (0.00011) RY ( 2) H 4 s( 66.44%)p 0.51( 33.56%) -0.0093 0.0414 0.8140 0.1414 0.0935 0.5540 123. (0.00008) RY ( 3) H 4 s( 0.28%)p99.99( 99.72%) 124. (0.00003) RY ( 4) H 4 s( 2.09%)p46.85( 97.91%) 125. (0.00002) RY ( 5) H 4 s( 32.59%)p 2.07( 67.41%) 126. (0.00115) RY ( 1) H 5 s( 98.64%)p 0.01( 1.36%) 0.0035 0.9932 -0.0026 -0.0153 -0.1053 0.0478 127. (0.00011) RY ( 2) H 5 s( 66.35%)p 0.51( 33.65%) -0.0093 0.0414 0.8134 0.1423 0.0982 -0.5537 128. (0.00008) RY ( 3) H 5 s( 0.30%)p99.99( 99.70%) 129. (0.00003) RY ( 4) H 5 s( 2.09%)p46.95( 97.91%) 130. (0.00002) RY ( 5) H 5 s( 32.67%)p 2.06( 67.33%) 131. (0.00452) RY ( 1) O 6 s( 21.96%)p 3.25( 71.41%)d 0.30( 6.63%) 0.0000 0.0071 0.4573 0.1023 -0.0008 -0.0152 -0.0847 0.0251 0.0002 0.0107 -0.8371 -0.0716 -0.0044 0.0000 -0.0037 -0.0002 0.0000 -0.1737 -0.0489 -0.0003 -0.0001 0.0001 0.0002 -0.1316 -0.0431 0.1206 0.0004 132. (0.00309) RY ( 2) O 6 s( 0.00%)p 1.00( 97.02%)d 0.03( 2.98%) 0.0000 0.0000 0.0005 -0.0001 0.0000 0.0000 -0.0012 0.0002 0.0000 0.0000 0.0047 -0.0003 -0.0001 0.0017 -0.9765 -0.1285 0.0016 0.0009 0.0002 -0.1009 -0.0364 0.1334 0.0236 0.0005 0.0001 0.0009 0.0001 133. (0.00101) RY ( 3) O 6 s( 3.24%)p28.76( 93.22%)d 1.09( 3.54%) 0.0000 -0.0007 0.1488 -0.1013 0.0000 -0.0063 -0.9441 0.0997 0.0045 0.0042 0.1690 -0.0475 0.0005 0.0000 0.0021 -0.0009 0.0000 -0.1229 -0.0099 -0.0003 -0.0004 -0.0002 -0.0001 0.1035 0.0775 -0.0588 0.0017 134. (0.00054) RY ( 4) O 6 s( 42.67%)p 1.25( 53.24%)d 0.10( 4.09%) 0.0000 0.0062 0.5640 0.3294 0.0057 -0.0039 0.1535 0.1011 0.0100 0.0110 0.3857 -0.5900 -0.0400 0.0000 0.0020 0.0038 -0.0004 0.0838 -0.0838 -0.0020 0.0007 -0.0001 -0.0005 0.0422 0.0598 0.1464 0.0092 135. (0.00043) RY ( 5) O 6 s( 44.55%)p 0.83( 36.88%)d 0.42( 18.57%) 0.0000 -0.0050 -0.4253 0.5144 0.0026 -0.0148 -0.1247 0.5493 -0.0002 0.0017 -0.1961 -0.0898 -0.0695 0.0001 -0.0007 -0.0039 0.0000 0.2903 -0.1392 0.0042 -0.0008 -0.0029 0.0009 0.2224 -0.1361 0.1113 0.0399 136. (0.00025) RY ( 6) O 6 s( 25.69%)p 1.75( 44.88%)d 1.15( 29.44%) 0.0000 -0.0105 0.4795 -0.1633 -0.0116 -0.0191 0.1000 0.3265 -0.0297 0.0097 0.0589 0.5689 -0.0606 0.0000 0.0001 0.0093 -0.0005 0.4065 -0.2075 -0.0064 0.0001 0.0005 -0.0008 0.2511 0.0622 -0.1377 0.0083 137. (0.00012) RY ( 7) O 6 s( 0.02%)p99.99( 62.70%)d99.99( 37.28%) 0.0000 -0.0001 0.0078 0.0112 0.0000 0.0003 0.0015 -0.0095 0.0005 0.0001 0.0038 0.0106 0.0002 0.0080 0.0659 -0.7889 -0.0053 -0.0017 -0.0052 -0.0741 -0.4153 -0.4387 -0.0477 0.0037 0.0035 -0.0020 0.0021 138. (0.00010) RY ( 8) O 6 s( 14.13%)p 1.77( 25.00%)d 4.31( 60.86%) 139. (0.00010) RY ( 9) O 6 s( 0.16%)p62.26( 10.24%)d99.99( 89.60%) 140. (0.00008) RY (10) O 6 s( 37.32%)p 0.73( 27.14%)d 0.95( 35.54%) 141. (0.00002) RY (11) O 6 s( 1.71%)p18.24( 31.20%)d39.21( 67.09%) 142. (0.00002) RY (12) O 6 s( 0.00%)p 1.00( 13.76%)d 6.27( 86.24%) 143. (0.00001) RY (13) O 6 s( 0.00%)p 1.00( 16.14%)d 5.20( 83.86%) 144. (0.00001) RY (14) O 6 s( 1.06%)p22.87( 24.21%)d70.60( 74.73%) 145. (0.00000) RY (15) O 6 s( 1.56%)p29.59( 46.28%)d33.34( 52.15%) 146. (0.00000) RY (16) O 6 s( 0.31%)p41.82( 12.99%)d99.99( 86.70%) 147. (0.00000) RY (17) O 6 s( 68.17%)p 0.02( 1.13%)d 0.45( 30.70%) 148. (0.00000) RY (18) O 6 s( 1.53%)p54.22( 82.75%)d10.30( 15.73%) 149. (0.00000) RY (19) O 6 s( 4.99%)p 8.66( 43.20%)d10.39( 51.82%) 150. (0.00000) RY (20) O 6 s( 0.03%)p99.99( 87.10%)d99.99( 12.87%) 151. (0.00000) RY (21) O 6 s( 0.14%)p93.25( 13.27%)d99.99( 86.59%) 152. (0.00000) RY (22) O 6 s( 30.78%)p 0.22( 6.84%)d 2.03( 62.38%) 153. (0.01808) RY ( 1) C 7 s( 5.36%)p17.61( 94.37%)d 0.05( 0.28%) 0.0000 0.0203 0.2296 0.0214 0.0038 0.0020 0.0486 -0.0209 0.0041 0.0681 -0.9674 -0.0033 -0.0172 0.0001 -0.0024 0.0000 -0.0001 0.0320 0.0143 0.0002 0.0001 0.0001 -0.0001 -0.0217 0.0135 -0.0210 0.0207 154. (0.00520) RY ( 2) C 7 s( 7.96%)p 7.21( 57.42%)d 4.35( 34.62%) 0.0000 0.0258 0.2737 -0.0633 0.0077 -0.0197 0.7471 0.0293 0.0848 -0.0080 0.0778 0.0378 0.0093 0.0001 -0.0024 0.0005 -0.0001 -0.5582 -0.0085 -0.0016 -0.0003 -0.0007 0.0001 0.1513 0.0829 0.0659 -0.0199 155. (0.00320) RY ( 3) C 7 s( 10.47%)p 2.25( 23.56%)d 6.30( 65.96%) 0.0000 0.0107 0.3045 0.1085 -0.0123 0.0289 0.4326 -0.1259 -0.1118 0.0107 0.1330 0.0296 -0.0246 0.0005 -0.0018 0.0006 -0.0004 0.5385 0.0582 0.0041 -0.0011 -0.0108 0.0015 -0.5992 -0.0107 -0.0790 -0.0286 156. (0.00290) RY ( 4) C 7 s( 0.00%)p 1.00( 0.78%)d99.99( 99.21%) 0.0000 0.0002 0.0022 -0.0006 0.0051 0.0003 0.0067 -0.0033 -0.0004 0.0002 0.0011 -0.0002 0.0006 -0.0443 0.0484 -0.0308 0.0502 0.0076 0.0004 -0.0477 0.0565 0.9834 -0.1398 -0.0057 -0.0007 0.0037 -0.0012 157. (0.00119) RY ( 5) C 7 s( 0.01%)p99.99( 4.12%)d99.99( 95.87%) 0.0000 0.0001 -0.0032 -0.0041 0.0106 0.0002 0.0012 -0.0066 0.0020 0.0000 -0.0002 -0.0003 -0.0001 -0.0173 -0.1976 -0.0281 0.0320 0.0032 -0.0007 -0.9285 0.3053 -0.0566 -0.0020 -0.0037 -0.0008 0.0032 -0.0009 158. (0.00076) RY ( 6) C 7 s( 11.94%)p 1.21( 14.48%)d 6.16( 73.58%) 0.0000 0.0069 0.2743 0.2098 -0.0118 -0.0087 0.1003 -0.0013 0.0494 0.0307 0.0922 -0.3103 -0.1627 -0.0001 -0.0066 -0.0003 0.0010 0.4296 0.1674 -0.0021 0.0005 -0.0001 -0.0021 0.6594 0.2151 -0.1191 0.1674 159. (0.00056) RY ( 7) C 7 s( 53.04%)p 0.74( 39.08%)d 0.15( 7.88%) 0.0000 -0.0156 0.7011 0.1966 0.0013 -0.0257 -0.4071 0.4204 0.0828 0.0000 0.1357 0.0206 0.1477 -0.0003 -0.0081 0.0019 0.0040 -0.2043 0.1011 -0.0049 0.0006 0.0030 -0.0002 -0.1549 0.0167 0.0062 -0.0503 160. (0.00038) RY ( 8) C 7 s( 13.93%)p 2.56( 35.70%)d 3.62( 50.37%) 0.0000 -0.0101 0.0317 0.3716 0.0123 0.0018 -0.0322 -0.2580 -0.5141 -0.0124 0.0199 0.0553 0.1462 0.0001 0.0071 -0.0051 0.0002 -0.2491 -0.0089 -0.0035 0.0049 0.0021 -0.0017 0.0284 -0.2479 -0.4426 0.4284 161. (0.00023) RY ( 9) C 7 s( 0.04%)p99.99( 91.40%)d99.99( 8.56%) 0.0000 0.0000 0.0147 -0.0019 0.0126 -0.0004 -0.0048 -0.0143 0.0124 0.0003 0.0015 -0.0037 0.0057 0.0143 0.7686 -0.5079 -0.2543 0.0011 -0.0004 -0.0692 0.2527 -0.0733 -0.1070 0.0016 0.0053 0.0069 -0.0068 162. (0.00019) RY (10) C 7 s( 13.45%)p 4.72( 63.47%)d 1.72( 23.07%) 0.0000 0.0005 0.2139 0.2961 0.0336 -0.0050 -0.1600 -0.7320 0.2316 -0.0020 0.0470 -0.0197 0.1288 -0.0001 -0.0116 0.0180 0.0029 -0.0692 -0.3042 0.0036 -0.0099 -0.0001 0.0034 0.0354 0.0801 0.3073 -0.1767 163. (0.00012) RY (11) C 7 s( 6.27%)p 3.41( 21.34%)d11.55( 72.39%) 0.0000 0.0006 0.2010 -0.1372 0.0586 -0.0072 0.0226 0.1246 -0.2007 -0.0011 0.0265 -0.2272 -0.3236 0.0000 0.0022 -0.0018 0.0012 0.0741 -0.5358 0.0007 0.0012 -0.0011 0.0022 0.1279 -0.6186 0.1174 -0.1364 164. (0.00006) RY (12) C 7 s( 13.87%)p 2.41( 33.38%)d 3.80( 52.75%) 165. (0.00005) RY (13) C 7 s( 0.09%)p99.99( 84.05%)d99.99( 15.87%) 166. (0.00002) RY (14) C 7 s( 0.08%)p69.33( 5.48%)d99.99( 94.45%) 167. (0.00001) RY (15) C 7 s( 43.03%)p 0.97( 41.83%)d 0.35( 15.14%) 168. (0.00001) RY (16) C 7 s( 26.84%)p 1.25( 33.69%)d 1.47( 39.47%) 169. (0.00001) RY (17) C 7 s( 1.06%)p62.57( 66.63%)d30.34( 32.31%) 170. (0.00001) RY (18) C 7 s( 10.35%)p 5.94( 61.48%)d 2.72( 28.17%) 171. (0.00000) RY (19) C 7 s( 49.94%)p 0.60( 29.81%)d 0.41( 20.25%) 172. (0.00000) RY (20) C 7 s( 20.64%)p 3.11( 64.28%)d 0.73( 15.07%) 173. (0.00000) RY (21) C 7 s( 8.45%)p 1.17( 9.88%)d 9.66( 81.67%) 174. (0.00000) RY (22) C 7 s( 3.22%)p 7.55( 24.30%)d22.52( 72.48%) 175. (0.00622) RY ( 1) C 8 s( 1.77%)p51.95( 91.90%)d 3.58( 6.33%) 0.0000 -0.0038 0.1299 -0.0278 0.0052 -0.0172 -0.9139 -0.0434 0.0384 0.0050 0.2825 0.0157 -0.0056 0.0001 0.0070 0.0008 0.0000 0.0056 0.0997 0.0018 0.0000 -0.0005 -0.0002 -0.0368 -0.2005 0.0907 -0.0601 176. (0.00506) RY ( 2) C 8 s( 0.27%)p99.99( 94.90%)d18.06( 4.83%) 0.0000 0.0001 0.0276 0.0434 -0.0054 -0.0040 0.2882 -0.0806 0.0066 -0.0219 0.9230 -0.0754 0.0347 0.0000 0.0018 0.0002 0.0000 0.0887 -0.1615 0.0003 -0.0003 -0.0006 0.0001 0.0682 -0.0941 -0.0147 0.0254 177. (0.00124) RY ( 3) C 8 s( 0.26%)p99.99( 86.58%)d51.44( 13.17%) 0.0000 -0.0007 -0.0093 0.0497 0.0021 -0.0007 -0.0122 0.0557 0.0093 0.0001 0.0083 -0.0124 -0.0006 -0.0073 -0.9269 -0.0448 0.0312 -0.0047 -0.0003 -0.3021 0.1948 -0.0302 0.0360 -0.0058 0.0025 -0.0116 0.0032 178. (0.00085) RY ( 4) C 8 s( 78.59%)p 0.06( 4.96%)d 0.21( 16.45%) 0.0000 0.0068 0.8860 0.0286 -0.0074 0.0136 0.1384 -0.0998 -0.0332 -0.0081 -0.1211 0.0607 0.0198 -0.0004 -0.0183 0.0003 0.0008 0.2780 0.0701 -0.0071 0.0050 -0.0103 -0.0022 0.2125 -0.1675 0.0945 -0.0027 179. (0.00058) RY ( 5) C 8 s( 6.25%)p11.28( 70.52%)d 3.71( 23.23%) 0.0000 -0.0038 0.1743 0.1791 0.0068 0.0060 -0.0162 -0.3764 -0.0892 0.0078 -0.0426 -0.7431 -0.0337 0.0019 -0.0077 -0.0018 0.0021 -0.3707 0.0487 0.0187 0.0114 0.1867 0.0753 -0.1490 0.0636 -0.1375 0.0794 180. (0.00049) RY ( 6) C 8 s( 0.15%)p20.17( 3.11%)d99.99( 96.73%) 0.0000 -0.0010 0.0237 0.0312 0.0024 0.0014 -0.0044 -0.1078 -0.0229 0.0017 -0.0093 -0.1357 -0.0042 -0.0083 0.0164 -0.0001 -0.0108 -0.0873 0.0070 -0.0310 -0.0376 -0.9174 -0.3363 -0.0284 0.0152 -0.0332 0.0191 181. (0.00039) RY ( 7) C 8 s( 8.80%)p 1.16( 10.18%)d 9.21( 81.02%) 0.0000 0.0005 0.2520 0.1545 -0.0245 -0.0094 -0.0772 0.2301 -0.1417 0.0018 0.0793 0.0708 0.1002 0.0003 0.0345 0.0141 0.0032 0.2100 -0.1847 -0.0439 -0.0167 -0.0009 -0.0190 -0.6725 0.5109 -0.1271 0.0042 182. (0.00031) RY ( 8) C 8 s( 0.07%)p96.84( 7.00%)d99.99( 92.93%) 0.0000 -0.0010 -0.0052 0.0262 0.0032 0.0004 0.0069 0.0383 0.0157 -0.0005 0.0016 -0.0242 0.0180 0.0035 0.2590 -0.0061 -0.0121 -0.0351 0.0497 -0.9238 -0.1717 0.1060 -0.1671 0.0453 -0.0365 -0.0109 0.0125 183. (0.00029) RY ( 9) C 8 s( 4.17%)p 9.43( 39.34%)d13.54( 56.49%) 0.0000 -0.0025 -0.0674 0.1926 -0.0083 0.0026 -0.0898 -0.1393 -0.1606 0.0123 -0.1331 0.0051 -0.5675 0.0003 0.0131 0.0017 0.0004 0.2030 -0.6837 -0.0430 -0.0073 0.0049 0.0017 0.0200 -0.2165 -0.0702 0.0459 184. (0.00020) RY (10) C 8 s( 32.24%)p 1.47( 47.55%)d 0.63( 20.21%) 0.0000 -0.0072 -0.0277 0.5670 0.0071 0.0034 -0.0545 -0.4810 0.0906 -0.0075 0.0366 0.4811 -0.0062 0.0002 -0.0017 0.0060 0.0018 -0.1208 0.1585 0.0015 -0.0041 0.0229 0.0028 0.1646 0.2772 -0.2031 0.1291 185. (0.00017) RY (11) C 8 s( 1.07%)p20.88( 22.43%)d71.21( 76.50%) 0.0000 0.0253 -0.0638 0.0002 0.0777 0.0059 0.0111 -0.3285 0.3227 -0.0024 -0.0280 -0.1052 0.0116 0.0001 -0.0092 -0.0001 0.0011 0.1437 -0.1658 -0.0487 -0.0060 0.0011 0.0100 -0.0004 0.3358 0.6605 -0.4066 186. (0.00008) RY (12) C 8 s( 0.62%)p45.58( 28.23%)d99.99( 71.15%) 187. (0.00004) RY (13) C 8 s( 4.95%)p 6.47( 32.01%)d12.74( 63.04%) 188. (0.00004) RY (14) C 8 s( 11.82%)p 2.88( 34.07%)d 4.58( 54.10%) 189. (0.00002) RY (15) C 8 s( 39.97%)p 0.62( 24.78%)d 0.88( 35.25%) 190. (0.00001) RY (16) C 8 s( 3.63%)p15.70( 57.05%)d10.82( 39.32%) 191. (0.00001) RY (17) C 8 s( 0.27%)p99.99( 40.47%)d99.99( 59.27%) 192. (0.00001) RY (18) C 8 s( 10.53%)p 6.00( 63.14%)d 2.50( 26.32%) 193. (0.00000) RY (19) C 8 s( 0.53%)p78.59( 41.79%)d99.99( 57.68%) 194. (0.00000) RY (20) C 8 s( 3.43%)p 0.59( 2.02%)d27.60( 94.55%) 195. (0.00000) RY (21) C 8 s( 0.07%)p99.99( 96.10%)d53.86( 3.83%) 196. (0.00000) RY (22) C 8 s( 90.64%)p 0.02( 2.01%)d 0.08( 7.34%) 197. (0.00566) RY ( 1) C 9 s( 0.14%)p99.99( 93.86%)d43.73( 6.01%) 0.0000 0.0200 0.0253 0.0179 -0.0038 0.0120 -0.3395 -0.0282 -0.0213 -0.0252 0.9055 0.0161 0.0320 0.0005 0.0055 -0.0002 0.0012 -0.0066 -0.1222 -0.0017 -0.0019 -0.0007 0.0005 0.0181 -0.2027 -0.0506 0.0336 198. (0.00226) RY ( 2) C 9 s( 0.77%)p99.99( 96.39%)d 3.68( 2.84%) 0.0000 0.0090 0.0871 0.0027 -0.0054 0.0348 0.9140 0.1177 -0.0915 0.0006 0.3181 0.0593 0.0175 -0.0005 -0.0007 -0.0007 -0.0007 0.0379 -0.1394 0.0065 0.0011 0.0009 0.0009 0.0522 0.0125 -0.0566 0.0377 199. (0.00096) RY ( 3) C 9 s( 0.07%)p99.99( 68.27%)d99.99( 31.66%) 0.0000 0.0001 0.0218 -0.0134 0.0017 0.0006 0.0009 -0.0348 -0.0039 -0.0007 -0.0039 -0.0021 0.0008 -0.0188 0.7456 -0.3538 0.0011 0.0000 -0.0010 0.3857 0.2445 0.3285 -0.0064 -0.0027 0.0006 0.0042 -0.0042 200. (0.00058) RY ( 4) C 9 s( 2.09%)p 7.79( 16.25%)d39.12( 81.66%) 0.0000 0.0017 0.1371 -0.0437 -0.0129 0.0029 -0.0135 -0.0673 -0.0004 -0.0025 -0.0159 0.0225 0.0257 -0.0113 -0.3897 0.0168 -0.0639 0.0592 -0.0332 0.8387 0.1236 -0.1884 0.2352 0.0248 -0.0264 0.0266 -0.0203 201. (0.00047) RY ( 5) C 9 s( 59.77%)p 0.09( 5.29%)d 0.58( 34.94%) 0.0000 0.0044 0.7724 -0.0290 0.0120 0.0101 -0.0920 0.0743 -0.0069 -0.0097 -0.1209 -0.0445 0.1419 0.0014 0.0433 0.0007 0.0066 0.3967 -0.1880 -0.1393 -0.0207 0.0342 -0.0444 0.2944 -0.1853 0.0816 -0.0779 202. (0.00028) RY ( 6) C 9 s( 4.26%)p 5.75( 24.49%)d16.74( 71.25%) 0.0000 -0.0026 -0.0141 0.2056 0.0087 -0.0083 0.0288 -0.0273 -0.4609 0.0035 -0.0576 0.0666 -0.1501 0.0000 -0.0205 -0.0058 -0.0090 -0.2427 0.4512 0.0158 0.0163 0.0181 -0.0072 0.4849 -0.4565 -0.0683 0.0306 203. (0.00018) RY ( 7) C 9 s( 17.36%)p 1.25( 21.74%)d 3.51( 60.89%) 0.0000 0.0100 0.4072 -0.0241 0.0845 0.0201 -0.0149 -0.0354 -0.4147 -0.0143 0.1130 0.1523 -0.0846 -0.0004 0.0130 0.0093 0.0025 -0.0185 0.4489 -0.0290 -0.0092 -0.0195 0.0036 -0.5601 0.2648 0.1332 -0.0645 204. (0.00014) RY ( 8) C 9 s( 0.67%)p99.99( 80.83%)d27.76( 18.51%) 0.0000 0.0095 -0.0341 0.0722 -0.0141 0.0143 0.1227 -0.7412 0.1851 -0.0037 -0.0406 0.4120 0.1435 -0.0021 0.1136 0.0591 0.0308 0.1073 0.0089 -0.0707 -0.0581 -0.1398 0.0610 -0.1235 -0.3096 0.1619 -0.0673 205. (0.00012) RY ( 9) C 9 s( 0.38%)p92.72( 35.05%)d99.99( 64.57%) 0.0000 0.0018 -0.0316 0.0495 0.0179 0.0051 0.0228 -0.1379 0.0466 0.0004 0.0018 0.0962 0.0191 0.0109 -0.4864 -0.2580 -0.1261 0.0957 0.0203 -0.0298 0.2472 0.6607 -0.3587 -0.0742 -0.0529 0.0256 -0.0054 206. (0.00011) RY (10) C 9 s( 1.59%)p 7.28( 11.59%)d54.52( 86.82%) 0.0000 0.0288 -0.0071 -0.0596 0.1072 -0.0119 -0.0127 0.1264 -0.0560 -0.0144 0.0142 0.1869 -0.2464 0.0003 -0.0169 -0.0098 -0.0008 -0.3584 -0.3079 -0.0047 0.0017 0.0301 -0.0194 0.1185 0.0150 0.6912 -0.3894 207. (0.00003) RY (11) C 9 s( 0.47%)p17.02( 8.04%)d99.99( 91.49%) 208. (0.00003) RY (12) C 9 s( 27.54%)p 0.41( 11.33%)d 2.22( 61.12%) 209. (0.00002) RY (13) C 9 s( 5.87%)p10.18( 59.75%)d 5.86( 34.38%) 210. (0.00001) RY (14) C 9 s( 27.48%)p 0.93( 25.54%)d 1.71( 46.98%) 211. (0.00001) RY (15) C 9 s( 44.14%)p 0.81( 35.74%)d 0.46( 20.12%) 212. (0.00001) RY (16) C 9 s( 3.58%)p19.80( 70.80%)d 7.16( 25.62%) 213. (0.00000) RY (17) C 9 s( 12.27%)p 2.05( 25.11%)d 5.10( 62.62%) 214. (0.00000) RY (18) C 9 s( 25.61%)p 1.22( 31.21%)d 1.69( 43.18%) 215. (0.00000) RY (19) C 9 s( 38.41%)p 0.73( 28.08%)d 0.87( 33.51%) 216. (0.00000) RY (20) C 9 s( 3.17%)p21.31( 67.62%)d 9.20( 29.21%) 217. (0.00000) RY (21) C 9 s( 0.03%)p99.99( 55.17%)d99.99( 44.80%) 218. (0.00000) RY (22) C 9 s( 24.46%)p 1.15( 28.05%)d 1.94( 47.49%) 219. (0.00511) RY ( 1) C 10 s( 1.35%)p67.86( 91.66%)d 5.18( 6.99%) 0.0000 0.0190 0.1135 0.0162 0.0011 -0.0147 -0.7797 -0.0044 0.0040 -0.0221 -0.5494 0.0556 0.0497 -0.0023 -0.0213 0.0036 0.0038 -0.0389 0.2518 -0.0124 0.0052 -0.0022 0.0071 0.0135 0.0024 -0.0579 0.0355 220. (0.00193) RY ( 2) C 10 s( 0.91%)p99.99( 96.00%)d 3.41( 3.09%) 0.0000 0.0096 -0.0590 0.0738 0.0067 -0.0229 0.5562 -0.1996 0.0917 0.0289 -0.7633 0.1257 -0.0263 0.0023 0.0384 -0.0225 -0.0074 0.0083 0.0272 0.0110 -0.0199 0.0312 -0.0144 0.0155 0.1298 -0.0914 0.0545 221. (0.00096) RY ( 3) C 10 s( 0.08%)p99.99( 86.41%)d99.99( 13.51%) 0.0000 -0.0009 -0.0023 0.0059 0.0271 0.0008 0.0243 -0.0402 -0.0010 -0.0008 0.0066 -0.0022 -0.0012 -0.0167 -0.8931 -0.2526 0.0053 -0.0441 0.0254 0.2048 -0.0806 0.2760 -0.0628 0.0605 -0.0176 0.0045 -0.0017 222. (0.00062) RY ( 4) C 10 s( 53.03%)p 0.13( 6.84%)d 0.76( 40.13%) 0.0000 0.0047 0.7187 -0.1172 0.0045 -0.0133 0.1679 -0.0918 0.1087 -0.0014 0.0748 0.1104 -0.0069 -0.0007 -0.0061 0.0431 0.0106 -0.5039 0.2943 0.0450 0.0718 -0.1457 -0.0055 0.0708 -0.0873 0.1128 -0.0835 223. (0.00038) RY ( 5) C 10 s( 0.60%)p 4.06( 2.45%)d99.99( 96.94%) 0.0000 -0.0009 0.0777 0.0024 -0.0017 -0.0009 0.0285 0.0266 0.0468 0.0020 0.0159 -0.0853 -0.0028 -0.0052 0.0839 -0.0625 -0.0480 -0.1295 0.0671 -0.6504 -0.2701 0.6339 0.2120 0.0129 -0.0722 -0.0064 0.0047 224. (0.00022) RY ( 6) C 10 s( 1.33%)p26.87( 35.63%)d47.54( 63.04%) 0.0000 0.0002 -0.0051 -0.0536 0.1018 0.0056 -0.0473 -0.3271 0.0161 -0.0070 0.0114 0.2575 -0.1541 -0.0119 -0.2959 0.2558 0.0582 0.1646 -0.2018 -0.5073 0.3675 -0.2681 0.1592 0.2060 -0.1747 0.0058 0.0066 225. (0.00016) RY ( 7) C 10 s( 11.99%)p 2.06( 24.73%)d 5.28( 63.27%) 0.0000 0.0004 0.2996 -0.1723 -0.0221 -0.0139 -0.0806 -0.1374 0.2982 -0.0003 -0.0700 0.0490 -0.3135 0.0050 0.1297 -0.1022 -0.0030 0.2754 -0.4168 0.2383 -0.1818 0.1636 -0.0572 -0.1377 -0.4889 -0.0676 0.0266 226. (0.00011) RY ( 8) C 10 s( 0.79%)p54.84( 43.17%)d71.21( 56.05%) 0.0000 0.0162 0.0827 0.0220 0.0169 0.0043 -0.0636 -0.2210 -0.1874 -0.0235 0.1067 0.5475 -0.0837 0.0021 0.1280 -0.0873 -0.0313 0.2778 0.0539 0.1319 -0.2839 0.1387 0.0680 0.2597 0.3283 0.3842 -0.1889 227. (0.00009) RY ( 9) C 10 s( 16.89%)p 0.92( 15.52%)d 4.00( 67.59%) 228. (0.00003) RY (10) C 10 s( 11.32%)p 5.21( 58.93%)d 2.63( 29.75%) 229. (0.00002) RY (11) C 10 s( 20.82%)p 1.60( 33.36%)d 2.20( 45.82%) 230. (0.00001) RY (12) C 10 s( 19.39%)p 1.49( 28.95%)d 2.66( 51.66%) 231. (0.00001) RY (13) C 10 s( 30.48%)p 1.38( 42.03%)d 0.90( 27.49%) 232. (0.00001) RY (14) C 10 s( 22.55%)p 1.16( 26.06%)d 2.28( 51.39%) 233. (0.00001) RY (15) C 10 s( 20.53%)p 0.91( 18.61%)d 2.97( 60.87%) 234. (0.00000) RY (16) C 10 s( 31.51%)p 0.86( 27.19%)d 1.31( 41.30%) 235. (0.00000) RY (17) C 10 s( 22.66%)p 1.75( 39.77%)d 1.66( 37.57%) 236. (0.00000) RY (18) C 10 s( 2.78%)p18.12( 50.41%)d16.83( 46.81%) 237. (0.00000) RY (19) C 10 s( 28.52%)p 1.47( 42.03%)d 1.03( 29.46%) 238. (0.00000) RY (20) C 10 s( 0.29%)p53.22( 15.39%)d99.99( 84.32%) 239. (0.00000) RY (21) C 10 s( 0.08%)p99.99( 83.87%)d99.99( 16.05%) 240. (0.00000) RY (22) C 10 s( 2.25%)p13.87( 31.17%)d29.62( 66.58%) 241. (0.00436) RY ( 1) C 11 s( 2.12%)p42.06( 89.07%)d 4.16( 8.82%) 0.0000 -0.0414 0.1345 -0.0372 0.0017 -0.0017 0.9083 0.0364 0.0105 0.0004 -0.2188 -0.0227 -0.0086 0.0016 -0.1249 -0.0118 0.0041 0.0783 0.0911 -0.0093 -0.0444 0.0001 0.0105 -0.1470 -0.1749 0.1005 -0.0961 242. (0.00386) RY ( 2) C 11 s( 0.00%)p 1.00( 93.82%)d 0.07( 6.18%) 0.0000 -0.0003 -0.0020 0.0067 0.0004 0.0001 -0.2238 0.0277 0.0017 0.0004 -0.9358 0.1078 0.0076 0.0017 -0.0009 -0.0008 -0.0002 -0.1654 -0.1379 0.0048 0.0103 -0.0023 0.0456 -0.0886 -0.0729 0.0006 -0.0005 243. (0.00130) RY ( 3) C 11 s( 7.82%)p 0.97( 7.62%)d10.81( 84.55%) 0.0000 0.0087 0.2765 -0.0402 -0.0093 0.0083 -0.0654 0.1290 -0.1289 -0.0025 0.0138 -0.0144 0.0346 -0.0147 0.1732 0.0773 0.0289 -0.0199 0.0725 -0.8787 0.1594 0.0848 -0.0421 0.0200 -0.1427 0.0888 -0.0686 244. (0.00117) RY ( 4) C 11 s( 35.06%)p 0.97( 33.91%)d 0.89( 31.03%) 0.0000 0.0149 0.5876 -0.0716 0.0043 0.0228 -0.0832 -0.0379 -0.1892 -0.0055 0.0177 -0.0099 0.0411 0.0110 0.5359 0.0629 -0.0329 0.0669 0.0360 0.3996 0.1502 -0.0544 -0.0349 -0.1211 -0.0726 0.1481 -0.2762 245. (0.00057) RY ( 5) C 11 s( 0.29%)p 9.78( 2.85%)d99.99( 96.86%) 0.0000 0.0018 0.0528 -0.0105 -0.0030 0.0018 -0.0305 -0.0074 -0.0255 0.0026 -0.0257 -0.1414 -0.0272 0.0067 -0.0619 -0.0401 -0.0023 0.0501 0.0218 0.1062 0.0050 0.9759 0.0145 0.0343 -0.0036 0.0173 -0.0136 246. (0.00046) RY ( 6) C 11 s( 23.88%)p 0.61( 14.52%)d 2.58( 61.60%) 0.0000 -0.0026 0.4872 -0.0350 -0.0126 0.0065 -0.0044 0.1214 0.1635 -0.0021 0.0055 -0.0095 -0.0264 -0.0099 -0.3102 -0.0802 0.0092 0.0923 -0.3581 -0.0857 -0.1069 -0.0247 0.0265 -0.1832 0.6511 -0.0344 -0.0207 247. (0.00036) RY ( 7) C 11 s( 0.01%)p 1.00( 32.40%)d 2.09( 67.59%) 0.0000 -0.0001 0.0009 0.0069 -0.0035 0.0029 -0.0361 0.0546 -0.1167 0.0115 -0.1593 0.2124 -0.4852 -0.0003 0.0037 0.0031 0.0005 0.2586 0.6673 -0.0051 -0.0235 -0.0195 -0.0997 0.1263 0.3700 0.0023 -0.0041 248. (0.00026) RY ( 8) C 11 s( 7.78%)p 6.78( 52.72%)d 5.08( 39.50%) 0.0000 0.0216 0.2536 -0.1141 -0.0012 0.0067 -0.2432 0.0794 -0.2119 -0.0017 0.0559 -0.0356 0.0417 -0.0145 -0.5832 -0.2652 0.0040 -0.0659 0.1990 0.0722 -0.2686 -0.0994 0.0612 0.1137 -0.3544 0.2437 -0.2493 249. (0.00013) RY ( 9) C 11 s( 16.43%)p 1.50( 24.60%)d 3.59( 58.97%) 0.0000 -0.0129 0.3180 0.2495 -0.0282 0.0215 -0.0721 -0.4436 -0.0141 -0.0058 0.0234 0.1509 0.0055 -0.0043 -0.0946 -0.1045 0.0060 0.1734 0.1351 -0.0439 -0.0802 0.0087 0.0134 -0.3335 -0.2645 -0.3821 0.4534 250. (0.00007) RY (10) C 11 s( 0.42%)p99.99( 43.96%)d99.99( 55.62%) 251. (0.00002) RY (11) C 11 s( 25.52%)p 1.20( 30.64%)d 1.72( 43.84%) 252. (0.00001) RY (12) C 11 s( 13.59%)p 4.25( 57.75%)d 2.11( 28.67%) 253. (0.00001) RY (13) C 11 s( 0.81%)p56.36( 45.58%)d66.29( 53.61%) 254. (0.00001) RY (14) C 11 s( 50.68%)p 0.42( 21.10%)d 0.56( 28.22%) 255. (0.00000) RY (15) C 11 s( 8.56%)p 2.03( 17.41%)d 8.65( 74.03%) 256. (0.00000) RY (16) C 11 s( 38.27%)p 0.39( 14.87%)d 1.22( 46.86%) 257. (0.00000) RY (17) C 11 s( 41.33%)p 0.27( 11.11%)d 1.15( 47.56%) 258. (0.00000) RY (18) C 11 s( 0.22%)p79.86( 17.75%)d99.99( 82.03%) 259. (0.00000) RY (19) C 11 s( 12.16%)p 6.07( 73.77%)d 1.16( 14.07%) 260. (0.00000) RY (20) C 11 s( 0.09%)p99.99( 97.92%)d22.08( 1.99%) 261. (0.00000) RY (21) C 11 s( 9.42%)p 6.61( 62.26%)d 3.01( 28.32%) 262. (0.00000) RY (22) C 11 s( 5.80%)p 9.37( 54.37%)d 6.87( 39.83%) 263. (0.00515) RY ( 1) C 12 s( 1.32%)p69.27( 91.75%)d 5.23( 6.93%) 0.0000 0.0195 0.1122 0.0162 -0.0032 -0.0034 -0.4213 -0.0509 -0.0254 0.0261 0.8548 -0.0523 -0.0446 -0.0007 -0.0246 0.0028 0.0032 0.0105 -0.1449 -0.0122 0.0006 0.0061 -0.0086 0.0414 -0.2038 -0.0583 0.0354 264. (0.00195) RY ( 2) C 12 s( 1.09%)p88.12( 96.00%)d 2.68( 2.91%) 0.0000 0.0094 -0.0540 0.0887 -0.0037 -0.0338 0.8530 -0.2416 0.0937 -0.0144 0.3988 -0.0410 -0.0241 0.0029 0.0452 -0.0231 -0.0067 -0.0199 -0.1191 0.0004 -0.0103 -0.0310 0.0225 -0.0034 0.0587 -0.0833 0.0511 265. (0.00104) RY ( 3) C 12 s( 0.10%)p99.99( 86.01%)d99.99( 13.90%) 0.0000 -0.0011 -0.0178 0.0091 0.0240 0.0010 0.0249 -0.0307 0.0014 -0.0002 -0.0152 0.0245 0.0010 -0.0134 -0.8924 -0.2473 0.0033 -0.0290 0.0061 -0.0296 -0.0589 -0.3504 0.0805 0.0617 -0.0252 0.0014 0.0010 266. (0.00066) RY ( 4) C 12 s( 54.28%)p 0.13( 7.03%)d 0.71( 38.69%) 0.0000 0.0049 0.7240 -0.1367 -0.0043 -0.0106 0.1135 -0.1372 0.0809 0.0079 -0.1480 -0.0687 -0.0438 -0.0042 -0.0364 0.0432 0.0111 0.2331 -0.1045 0.1042 0.0643 0.0958 -0.0247 0.4416 -0.2839 0.1203 -0.0822 267. (0.00040) RY ( 5) C 12 s( 0.76%)p 7.08( 5.37%)d99.99( 93.87%) 0.0000 -0.0008 0.0866 -0.0057 -0.0074 -0.0021 0.0208 0.0637 0.0396 -0.0013 -0.0234 0.0627 -0.0188 0.0083 0.1705 -0.0983 -0.0632 0.0654 0.0227 -0.8604 -0.3374 -0.2364 -0.0695 0.1033 -0.0918 -0.0073 0.0065 268. (0.00025) RY ( 6) C 12 s( 1.01%)p30.49( 30.92%)d67.11( 68.06%) 0.0000 0.0004 -0.0299 -0.0254 0.0928 0.0071 -0.0220 -0.3186 0.0465 0.0019 0.0039 -0.0569 0.0937 -0.0108 -0.3049 0.3122 0.0489 -0.2145 0.1834 -0.3800 0.2950 0.5105 -0.3246 -0.0069 0.0581 0.0136 0.0008 269. (0.00017) RY ( 7) C 12 s( 11.29%)p 2.40( 27.13%)d 5.45( 61.58%) 0.0000 0.0012 0.2978 -0.1554 0.0056 -0.0092 -0.0485 -0.2256 0.4003 0.0076 0.0969 0.0396 0.1765 0.0030 0.0931 -0.0828 0.0060 -0.1137 0.6676 0.1122 -0.1152 -0.1848 0.0885 -0.2895 0.0624 -0.0378 0.0139 270. (0.00012) RY ( 8) C 12 s( 1.49%)p32.59( 48.53%)d33.57( 49.98%) 0.0000 0.0143 0.0012 0.0849 0.0865 0.0192 -0.1302 -0.4945 -0.1260 0.0167 -0.0914 -0.3817 0.1640 0.0013 0.1155 -0.1073 -0.0373 -0.4043 -0.2600 0.0520 -0.2797 -0.1227 0.0357 0.0219 0.1064 0.3581 -0.1775 271. (0.00009) RY ( 9) C 12 s( 14.64%)p 0.97( 14.20%)d 4.86( 71.16%) 272. (0.00003) RY (10) C 12 s( 10.02%)p 7.45( 74.67%)d 1.53( 15.30%) 273. (0.00002) RY (11) C 12 s( 28.01%)p 0.93( 26.00%)d 1.64( 45.99%) 274. (0.00002) RY (12) C 12 s( 41.38%)p 0.54( 22.32%)d 0.88( 36.30%) 275. (0.00001) RY (13) C 12 s( 46.94%)p 0.38( 17.89%)d 0.75( 35.17%) 276. (0.00001) RY (14) C 12 s( 8.96%)p 6.04( 54.11%)d 4.12( 36.92%) 277. (0.00001) RY (15) C 12 s( 55.46%)p 0.14( 7.67%)d 0.66( 36.87%) 278. (0.00001) RY (16) C 12 s( 3.00%)p 7.10( 21.28%)d25.27( 75.72%) 279. (0.00000) RY (17) C 12 s( 5.68%)p 9.82( 55.81%)d 6.78( 38.51%) 280. (0.00000) RY (18) C 12 s( 11.35%)p 1.35( 15.34%)d 6.46( 73.31%) 281. (0.00000) RY (19) C 12 s( 0.51%)p99.99( 70.73%)d56.01( 28.75%) 282. (0.00000) RY (20) C 12 s( 0.29%)p38.25( 10.91%)d99.99( 88.80%) 283. (0.00000) RY (21) C 12 s( 0.04%)p99.99( 86.70%)d99.99( 13.26%) 284. (0.00000) RY (22) C 12 s( 2.50%)p11.95( 29.83%)d27.10( 67.68%) 285. (0.00546) RY ( 1) C 13 s( 0.16%)p99.99( 93.57%)d38.50( 6.27%) 0.0000 0.0199 0.0287 0.0193 -0.0059 0.0236 -0.6681 -0.0719 -0.0368 0.0156 -0.6939 -0.0193 -0.0128 -0.0002 0.0057 0.0006 0.0023 -0.0071 0.2393 -0.0010 -0.0022 0.0013 0.0005 0.0070 -0.0107 -0.0586 0.0418 286. (0.00204) RY ( 2) C 13 s( 1.86%)p51.74( 96.00%)d 1.16( 2.15%) 0.0000 0.0081 0.1354 -0.0111 -0.0047 0.0311 0.7071 0.0719 -0.1012 -0.0170 -0.6531 -0.1226 0.0428 0.0001 0.0020 -0.0032 -0.0010 -0.0555 0.0467 0.0079 0.0024 -0.0074 -0.0022 0.0142 0.1128 -0.0479 0.0291 287. (0.00124) RY ( 3) C 13 s( 0.01%)p99.99( 76.85%)d99.99( 23.14%) 0.0000 -0.0001 0.0106 -0.0029 0.0024 0.0004 0.0001 -0.0238 -0.0006 0.0003 0.0062 0.0176 -0.0017 -0.0018 0.7957 -0.3649 0.0349 0.0031 -0.0020 0.0708 0.2112 -0.4228 -0.0548 0.0007 -0.0022 0.0010 -0.0016 288. (0.00064) RY ( 4) C 13 s( 0.48%)p24.35( 11.64%)d99.99( 87.88%) 0.0000 0.0005 0.0632 -0.0268 0.0085 0.0025 0.0020 -0.1234 -0.0096 0.0002 0.0137 0.0145 -0.0190 0.0057 -0.3017 -0.0483 -0.0833 -0.0117 0.0152 0.8323 0.0464 -0.3247 -0.2788 -0.0142 -0.0127 0.0001 0.0008 289. (0.00043) RY ( 5) C 13 s( 28.03%)p 0.52( 14.45%)d 2.05( 57.52%) 0.0000 0.0045 0.5239 -0.0732 -0.0194 -0.0013 -0.0480 0.3214 -0.0115 0.0062 0.1652 -0.0150 -0.1060 -0.0001 -0.0016 -0.0044 -0.0030 -0.5999 0.4130 -0.0145 0.0063 -0.0078 0.0090 0.0815 0.0453 0.1349 -0.1319 290. (0.00036) RY ( 6) C 13 s( 19.07%)p 2.99( 57.04%)d 1.25( 23.89%) 0.0000 -0.0060 0.3954 0.1851 0.0022 0.0152 0.0668 -0.7076 -0.2395 -0.0048 0.0850 -0.0018 -0.0089 -0.0005 0.0171 0.0105 0.0036 -0.1433 0.0193 -0.1052 -0.0041 0.0486 0.0345 -0.1111 -0.3393 -0.2210 0.1645 291. (0.00023) RY ( 7) C 13 s( 0.96%)p48.61( 46.74%)d54.39( 52.30%) 0.0000 0.0072 -0.0121 0.0895 -0.0375 -0.0044 -0.0226 0.2123 -0.3503 0.0040 -0.0487 0.0979 0.5349 0.0005 -0.0269 -0.0088 -0.0123 -0.0028 -0.1234 0.0154 0.0222 -0.0360 -0.0042 0.3860 -0.5416 0.2007 -0.1519 292. (0.00012) RY ( 8) C 13 s( 1.65%)p17.35( 28.61%)d42.29( 69.74%) 0.0000 0.0278 -0.0257 0.0444 0.1144 0.0062 0.0713 -0.4105 0.1956 0.0124 -0.0084 -0.2092 -0.0004 -0.0045 0.1526 0.0685 0.0471 0.1626 0.2670 0.0835 -0.1407 0.1979 -0.0441 0.2050 0.0526 0.6056 -0.3468 293. (0.00011) RY ( 9) C 13 s( 0.86%)p34.76( 29.87%)d80.62( 69.27%) 0.0000 0.0090 -0.0589 0.0633 0.0322 0.0020 0.0225 -0.1401 0.0924 0.0022 -0.0037 -0.1009 0.0113 0.0125 -0.4453 -0.2153 -0.1220 0.0265 0.1024 -0.3706 0.4140 -0.5393 0.1834 0.0059 0.0365 0.1920 -0.1005 294. (0.00005) RY (10) C 13 s( 19.91%)p 1.61( 32.11%)d 2.41( 47.98%) 295. (0.00004) RY (11) C 13 s( 13.90%)p 1.47( 20.46%)d 4.72( 65.64%) 296. (0.00003) RY (12) C 13 s( 4.00%)p10.09( 40.31%)d13.93( 55.69%) 297. (0.00003) RY (13) C 13 s( 15.71%)p 1.52( 23.91%)d 3.85( 60.39%) 298. (0.00002) RY (14) C 13 s( 73.76%)p 0.11( 7.77%)d 0.25( 18.47%) 299. (0.00001) RY (15) C 13 s( 8.75%)p 7.41( 64.89%)d 3.01( 26.35%) 300. (0.00001) RY (16) C 13 s( 5.06%)p 7.18( 36.31%)d11.60( 58.64%) 301. (0.00001) RY (17) C 13 s( 23.11%)p 1.48( 34.11%)d 1.85( 42.78%) 302. (0.00000) RY (18) C 13 s( 3.35%)p13.01( 43.65%)d15.80( 53.00%) 303. (0.00000) RY (19) C 13 s( 1.81%)p50.90( 92.10%)d 3.37( 6.10%) 304. (0.00000) RY (20) C 13 s( 45.91%)p 0.13( 5.91%)d 1.05( 48.18%) 305. (0.00000) RY (21) C 13 s( 0.01%)p99.99( 14.91%)d99.99( 85.08%) 306. (0.00000) RY (22) C 13 s( 31.76%)p 0.91( 28.98%)d 1.24( 39.26%) 307. (0.00106) RY ( 1) H 14 s( 95.32%)p 0.05( 4.68%) 0.0062 0.9762 -0.0143 -0.2114 -0.0460 0.0013 308. (0.00027) RY ( 2) H 14 s( 79.83%)p 0.25( 20.17%) -0.0103 0.0709 0.8906 0.1771 0.4128 -0.0017 309. (0.00012) RY ( 3) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0008 0.0028 0.0025 -0.0029 1.0000 310. (0.00005) RY ( 4) H 14 s( 4.04%)p23.75( 95.96%) 311. (0.00003) RY ( 5) H 14 s( 20.89%)p 3.79( 79.11%) 312. (0.00132) RY ( 1) H 15 s( 97.90%)p 0.02( 2.10%) 0.0048 0.9894 -0.0107 0.0569 -0.1308 0.0262 313. (0.00023) RY ( 2) H 15 s( 58.86%)p 0.70( 41.14%) -0.0153 0.1003 0.7604 -0.2106 0.6058 0.0081 314. (0.00016) RY ( 3) H 15 s( 0.09%)p99.99( 99.91%) 0.0008 0.0250 0.0154 0.0249 -0.0014 -0.9993 315. (0.00004) RY ( 4) H 15 s( 0.09%)p99.99( 99.91%) 316. (0.00003) RY ( 5) H 15 s( 43.14%)p 1.32( 56.86%) 317. (0.00316) RY ( 1) N 16 s( 1.75%)p51.48( 90.14%)d 4.63( 8.11%) 0.0000 -0.0102 0.1300 -0.0222 0.0031 -0.0010 0.0714 0.0273 -0.0192 0.0002 -0.0243 -0.0066 0.0049 0.0372 -0.9435 -0.0499 0.0197 0.0107 -0.0045 -0.2608 -0.0833 0.0639 0.0204 -0.0213 0.0065 -0.0250 0.0209 318. (0.00260) RY ( 2) N 16 s( 0.00%)p 1.00( 95.63%)d 0.05( 4.37%) 0.0000 -0.0001 0.0014 0.0001 -0.0004 0.0049 0.2332 -0.0007 0.0126 0.0197 0.9479 -0.0036 0.0535 0.0001 -0.0061 0.0004 0.0001 0.0506 0.1542 -0.0239 0.0096 -0.0883 0.0415 0.0261 0.0805 0.0000 0.0002 319. (0.00040) RY ( 3) N 16 s( 8.17%)p 7.89( 64.45%)d 3.35( 27.38%) 0.0000 -0.0132 0.2190 0.1826 -0.0158 0.0350 0.4731 -0.6075 0.1068 -0.0086 -0.1161 0.1542 -0.0264 0.0183 0.0227 0.0075 0.0028 -0.1829 0.0473 0.0640 0.0191 -0.0149 -0.0051 0.3504 -0.0905 -0.3125 0.0692 320. (0.00016) RY ( 4) N 16 s( 0.00%)p 1.00( 3.42%)d28.28( 96.58%) 0.0000 0.0002 0.0032 -0.0018 -0.0013 -0.0009 -0.0074 0.0405 -0.0089 -0.0037 -0.0326 0.1756 -0.0213 -0.0002 0.0009 0.0031 0.0006 0.8196 -0.2121 -0.0531 0.0232 -0.2070 0.0927 0.4267 -0.1105 0.0064 -0.0016 321. (0.00007) RY ( 5) N 16 s( 0.00%)p 1.00( 7.26%)d12.78( 92.74%) 322. (0.00004) RY ( 6) N 16 s( 2.87%)p 8.11( 23.27%)d25.74( 73.86%) 323. (0.00004) RY ( 7) N 16 s( 15.43%)p 4.09( 63.06%)d 1.39( 21.51%) 324. (0.00002) RY ( 8) N 16 s( 69.64%)p 0.42( 29.16%)d 0.02( 1.20%) 325. (0.00001) RY ( 9) N 16 s( 0.08%)p99.99( 85.62%)d99.99( 14.30%) 326. (0.00001) RY (10) N 16 s( 7.31%)p 4.56( 33.36%)d 8.12( 59.33%) 327. (0.00001) RY (11) N 16 s( 15.96%)p 2.75( 43.85%)d 2.52( 40.19%) 328. (0.00000) RY (12) N 16 s( 55.36%)p 0.12( 6.90%)d 0.68( 37.74%) 329. (0.00000) RY (13) N 16 s( 16.60%)p 3.04( 50.40%)d 1.99( 33.00%) 330. (0.00000) RY (14) N 16 s( 7.32%)p 9.50( 69.50%)d 3.17( 23.18%) 331. (0.00000) RY (15) N 16 s( 31.04%)p 1.31( 40.66%)d 0.91( 28.29%) 332. (0.00000) RY (16) N 16 s( 0.51%)p59.36( 30.34%)d99.99( 69.15%) 333. (0.00000) RY (17) N 16 s( 0.78%)p 4.83( 3.77%)d99.99( 95.45%) 334. (0.00000) RY (18) N 16 s( 34.53%)p 0.53( 18.27%)d 1.37( 47.21%) 335. (0.00000) RY (19) N 16 s( 0.20%)p53.17( 10.38%)d99.99( 89.42%) 336. (0.00000) RY (20) N 16 s( 1.67%)p43.07( 71.83%)d15.89( 26.50%) 337. (0.00000) RY (21) N 16 s( 0.69%)p25.45( 17.45%)d99.99( 81.87%) 338. (0.00000) RY (22) N 16 s( 30.29%)p 1.38( 41.76%)d 0.92( 27.95%) 339. (0.00073) RY ( 1) H 17 s( 81.02%)p 0.23( 18.98%) 0.0012 0.8937 0.1075 0.2498 0.0124 -0.3567 340. (0.00060) RY ( 2) H 17 s( 23.82%)p 3.20( 76.18%) 0.0072 0.3864 -0.2980 -0.0074 -0.0065 0.8728 341. (0.00012) RY ( 3) H 17 s( 69.19%)p 0.45( 30.81%) -0.0085 -0.0012 0.8318 0.0346 0.4729 0.2884 342. (0.00006) RY ( 4) H 17 s( 5.35%)p17.71( 94.65%) 343. (0.00001) RY ( 5) H 17 s( 20.69%)p 3.83( 79.31%) 344. (0.00073) RY ( 1) H 18 s( 81.24%)p 0.23( 18.76%) 0.0011 0.8951 0.1057 0.2135 -0.1274 -0.3547 345. (0.00060) RY ( 2) H 18 s( 23.58%)p 3.24( 76.42%) 0.0072 0.3840 -0.2970 -0.0032 0.0129 0.8741 346. (0.00012) RY ( 3) H 18 s( 69.24%)p 0.44( 30.76%) -0.0085 -0.0002 0.8321 -0.1906 -0.4336 0.2886 347. (0.00006) RY ( 4) H 18 s( 5.24%)p18.07( 94.76%) 348. (0.00001) RY ( 5) H 18 s( 20.77%)p 3.82( 79.23%) 349. (0.00131) RY ( 1) H 19 s( 97.91%)p 0.02( 2.09%) 0.0047 0.9894 -0.0112 0.1124 0.0872 0.0257 350. (0.00023) RY ( 2) H 19 s( 59.63%)p 0.68( 40.37%) -0.0152 0.0995 0.7656 -0.4620 -0.4362 0.0058 351. (0.00016) RY ( 3) H 19 s( 0.08%)p99.99( 99.92%) 0.0008 0.0243 0.0126 0.0239 -0.0110 -0.9993 352. (0.00004) RY ( 4) H 19 s( 2.56%)p38.08( 97.44%) 353. (0.00003) RY ( 5) H 19 s( 39.90%)p 1.51( 60.10%) 354. (0.00101) RY ( 1) H 20 s( 96.28%)p 0.04( 3.72%) 0.0059 0.9811 -0.0155 -0.1403 0.1325 0.0015 355. (0.00028) RY ( 2) H 20 s( 73.68%)p 0.36( 26.32%) -0.0115 0.0770 0.8548 -0.0397 -0.5115 -0.0015 356. (0.00011) RY ( 3) H 20 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0013 0.0027 0.0023 0.0014 1.0000 357. (0.00006) RY ( 4) H 20 s( 2.14%)p45.83( 97.86%) 358. (0.00003) RY ( 5) H 20 s( 27.98%)p 2.57( 72.02%) 359. (0.00204) RY ( 1) O 21 s( 4.00%)p23.46( 93.86%)d 0.53( 2.13%) 0.0000 -0.0009 0.1970 0.0345 -0.0056 0.0141 -0.9355 0.0548 0.0017 0.0054 -0.1643 -0.1817 0.0157 0.0000 0.0010 -0.0006 0.0001 0.0181 -0.0945 -0.0001 -0.0004 0.0002 -0.0002 -0.0425 0.0968 -0.0262 0.0145 360. (0.00122) RY ( 2) O 21 s( 0.00%)p 1.00( 98.32%)d 0.02( 1.68%) 0.0000 0.0000 0.0014 0.0000 0.0003 0.0001 0.0021 0.0000 0.0003 -0.0001 -0.0032 -0.0004 -0.0003 0.0105 0.9890 -0.0703 0.0026 0.0004 0.0002 -0.0529 -0.0312 -0.0097 0.1135 -0.0007 0.0004 0.0002 0.0005 361. (0.00029) RY ( 3) O 21 s( 9.62%)p 7.59( 73.07%)d 1.80( 17.30%) 0.0000 -0.0008 0.2595 -0.1682 0.0243 0.0206 0.0167 -0.0867 -0.0834 -0.0045 0.7055 -0.4665 -0.0123 -0.0001 0.0015 0.0003 0.0005 0.3962 -0.0099 0.0010 -0.0001 -0.0012 0.0003 -0.0481 -0.0034 0.1134 -0.0287 362. (0.00013) RY ( 4) O 21 s( 3.98%)p 5.95( 23.69%)d18.18( 72.33%) 0.0000 -0.0014 0.1574 0.1092 -0.0557 0.0374 0.0409 -0.1284 -0.0317 0.0195 -0.1134 0.4494 0.0335 0.0000 -0.0014 0.0034 0.0003 0.5416 -0.2787 -0.0089 0.0005 -0.0028 0.0006 -0.5687 0.1477 0.0758 -0.0364 363. (0.00010) RY ( 5) O 21 s( 0.88%)p 1.06( 0.94%)d99.99( 98.18%) 0.0000 0.0006 0.0817 0.0455 0.0089 -0.0003 0.0335 0.0487 0.0050 -0.0021 -0.0322 -0.0351 0.0090 0.0065 -0.0485 -0.0321 -0.0078 -0.0076 0.0075 -0.9643 0.1414 -0.1757 -0.0265 0.0091 0.0079 0.0114 0.0031 364. (0.00010) RY ( 6) O 21 s( 60.46%)p 0.60( 36.22%)d 0.05( 3.31%) 365. (0.00004) RY ( 7) O 21 s( 5.00%)p11.54( 57.75%)d 7.45( 37.25%) 366. (0.00004) RY ( 8) O 21 s( 11.91%)p 3.89( 46.27%)d 3.51( 41.82%) 367. (0.00003) RY ( 9) O 21 s( 0.13%)p99.99( 94.51%)d41.86( 5.36%) 368. (0.00002) RY (10) O 21 s( 33.44%)p 0.96( 31.97%)d 1.03( 34.59%) 369. (0.00001) RY (11) O 21 s( 4.62%)p 5.31( 24.54%)d15.32( 70.84%) 370. (0.00000) RY (12) O 21 s( 59.17%)p 0.59( 34.77%)d 0.10( 6.07%) 371. (0.00000) RY (13) O 21 s( 16.53%)p 3.69( 61.00%)d 1.36( 22.47%) 372. (0.00000) RY (14) O 21 s( 67.40%)p 0.27( 18.49%)d 0.21( 14.11%) 373. (0.00000) RY (15) O 21 s( 3.41%)p 2.53( 8.62%)d25.78( 87.96%) 374. (0.00000) RY (16) O 21 s( 0.05%)p99.99( 17.36%)d99.99( 82.59%) 375. (0.00000) RY (17) O 21 s( 0.06%)p85.16( 5.02%)d99.99( 94.92%) 376. (0.00000) RY (18) O 21 s( 0.12%)p91.08( 10.93%)d99.99( 88.94%) 377. (0.00000) RY (19) O 21 s( 4.50%)p14.95( 67.34%)d 6.25( 28.16%) 378. (0.00000) RY (20) O 21 s( 6.59%)p 3.27( 21.54%)d10.91( 71.87%) 379. (0.00000) RY (21) O 21 s( 0.00%)p 1.00( 73.12%)d 0.37( 26.88%) 380. (0.00000) RY (22) O 21 s( 8.16%)p 0.22( 1.80%)d11.04( 90.04%) 381. (0.00146) RY ( 1) H 22 s( 98.47%)p 0.02( 1.53%) 0.0045 0.9923 0.0045 0.0480 0.1112 -0.0256 382. (0.00016) RY ( 2) H 22 s( 31.04%)p 2.22( 68.96%) 0.0009 -0.0951 0.5490 0.6220 0.5100 -0.2063 383. (0.00008) RY ( 3) H 22 s( 11.51%)p 7.69( 88.49%) 384. (0.00003) RY ( 4) H 22 s( 44.81%)p 1.23( 55.19%) 385. (0.00002) RY ( 5) H 22 s( 14.25%)p 6.02( 85.75%) 386. (0.00145) RY ( 1) H 23 s( 98.46%)p 0.02( 1.54%) 0.0045 0.9923 0.0046 0.0481 0.1112 0.0264 387. (0.00016) RY ( 2) H 23 s( 31.13%)p 2.21( 68.87%) 0.0009 -0.0952 0.5497 0.6223 0.5080 0.2082 388. (0.00008) RY ( 3) H 23 s( 11.55%)p 7.66( 88.45%) 389. (0.00003) RY ( 4) H 23 s( 44.72%)p 1.24( 55.28%) 390. (0.00002) RY ( 5) H 23 s( 14.22%)p 6.03( 85.78%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 13. LP ( 1) O 6 -- -- 90.2 287.9 -- -- -- -- 14. LP ( 2) O 6 -- -- 0.4 86.0 -- -- -- -- 15. LP ( 1) N 16 -- -- 167.2 345.8 -- -- -- -- 16. LP ( 1) O 21 -- -- 89.8 109.2 -- -- -- -- 17. LP ( 2) O 21 -- -- 90.1 18.1 -- -- -- -- 19. BD ( 1) C 1- O 6 90.1 347.1 -- -- -- 89.9 166.0 1.1 20. BD ( 1) C 1- H 22 36.0 110.0 35.0 107.8 1.6 -- -- -- 21. BD ( 1) C 1- H 23 143.6 110.0 144.5 107.8 1.6 -- -- -- 25. BD ( 1) O 6- C 7 90.0 51.2 -- -- -- 90.0 227.7 3.5 26. BD ( 1) C 7- C 8 90.2 343.9 -- -- -- 89.8 165.0 1.1 28. BD ( 2) C 7- O 21 89.8 108.5 2.9 106.2 86.9 179.0 284.0 88.8 29. BD ( 1) C 8- C 9 90.1 45.4 90.1 46.7 1.3 89.9 224.3 1.2 30. BD ( 1) C 8- C 13 90.0 286.9 90.1 284.7 2.2 90.0 108.7 1.8 31. BD ( 2) C 8- C 13 90.0 286.9 1.0 305.6 89.1 1.3 83.7 88.7 32. BD ( 1) C 9- C 10 90.1 346.4 90.2 348.3 1.9 89.9 164.6 1.8 33. BD ( 2) C 9- C 10 90.1 346.4 1.5 332.4 88.6 1.1 186.8 88.9 35. BD ( 1) C 10- C 11 90.0 286.9 89.9 288.6 1.7 90.0 104.1 2.8 37. BD ( 1) C 11- C 12 90.0 225.5 89.9 228.3 2.8 89.8 43.8 1.7 38. BD ( 2) C 11- C 12 90.0 225.5 178.1 197.0 88.3 178.6 80.5 88.9 40. BD ( 1) C 12- C 13 89.9 166.1 89.8 167.9 1.8 90.1 344.3 1.7 43. BD ( 1) N 16- H 17 71.8 285.0 70.7 285.6 1.3 -- -- -- 44. BD ( 1) N 16- H 18 72.0 47.5 70.8 46.9 1.3 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 13. LP ( 1) O 6 45. BD*( 1) C 1- C 2 1.07 0.89 0.028 13. LP ( 1) O 6 47. BD*( 1) C 1- H 22 0.56 0.89 0.020 13. LP ( 1) O 6 48. BD*( 1) C 1- H 23 0.56 0.89 0.020 13. LP ( 1) O 6 49. BD*( 1) C 2- H 3 0.67 0.90 0.022 13. LP ( 1) O 6 53. BD*( 1) C 7- C 8 0.88 0.95 0.026 13. LP ( 1) O 6 54. BD*( 1) C 7- O 21 6.89 1.12 0.079 13. LP ( 1) O 6 72. RY ( 1) C 1 1.07 1.61 0.037 13. LP ( 1) O 6 73. RY ( 2) C 1 0.68 1.83 0.031 13. LP ( 1) O 6 153. RY ( 1) C 7 2.23 1.70 0.055 13. LP ( 1) O 6 155. RY ( 3) C 7 0.83 2.91 0.044 14. LP ( 2) O 6 47. BD*( 1) C 1- H 22 5.07 0.71 0.054 14. LP ( 2) O 6 48. BD*( 1) C 1- H 23 5.05 0.71 0.054 14. LP ( 2) O 6 55. BD*( 2) C 7- O 21 47.87 0.34 0.113 14. LP ( 2) O 6 77. RY ( 6) C 1 0.66 2.15 0.034 14. LP ( 2) O 6 156. RY ( 4) C 7 1.07 2.47 0.046 14. LP ( 2) O 6 157. RY ( 5) C 7 0.63 1.93 0.031 15. LP ( 1) N 16 65. BD*( 2) C 11- C 12 33.27 0.31 0.091 15. LP ( 1) N 16 243. RY ( 3) C 11 0.89 2.25 0.040 15. LP ( 1) N 16 244. RY ( 4) C 11 0.56 1.96 0.030 15. LP ( 1) N 16 340. RY ( 2) H 17 0.94 1.96 0.038 15. LP ( 1) N 16 345. RY ( 2) H 18 0.94 1.96 0.038 16. LP ( 1) O 21 52. BD*( 1) O 6- C 7 0.75 0.92 0.023 16. LP ( 1) O 21 53. BD*( 1) C 7- C 8 1.88 1.00 0.039 16. LP ( 1) O 21 153. RY ( 1) C 7 11.22 1.75 0.125 16. LP ( 1) O 21 169. RY (17) C 7 0.62 3.44 0.041 16. LP ( 1) O 21 170. RY (18) C 7 0.96 3.10 0.049 17. LP ( 2) O 21 45. BD*( 1) C 1- C 2 0.85 0.64 0.021 17. LP ( 2) O 21 52. BD*( 1) O 6- C 7 35.06 0.62 0.132 17. LP ( 2) O 21 53. BD*( 1) C 7- C 8 18.10 0.70 0.101 17. LP ( 2) O 21 154. RY ( 2) C 7 1.33 2.10 0.047 17. LP ( 2) O 21 155. RY ( 3) C 7 1.55 2.66 0.057 18. BD ( 1) C 1- C 2 52. BD*( 1) O 6- C 7 1.83 0.92 0.037 18. BD ( 1) C 1- C 2 131. RY ( 1) O 6 1.80 1.38 0.045 19. BD ( 1) C 1- O 6 49. BD*( 1) C 2- H 3 1.07 1.11 0.031 19. BD ( 1) C 1- O 6 53. BD*( 1) C 7- C 8 2.18 1.17 0.045 19. BD ( 1) C 1- O 6 94. RY ( 1) C 2 0.60 1.57 0.027 19. BD ( 1) C 1- O 6 153. RY ( 1) C 7 0.63 1.92 0.031 20. BD ( 1) C 1- H 22 50. BD*( 1) C 2- H 4 2.60 0.88 0.043 20. BD ( 1) C 1- H 22 132. RY ( 2) O 6 0.56 1.10 0.022 21. BD ( 1) C 1- H 23 51. BD*( 1) C 2- H 5 2.60 0.88 0.043 21. BD ( 1) C 1- H 23 132. RY ( 2) O 6 0.56 1.10 0.022 22. BD ( 1) C 2- H 3 46. BD*( 1) C 1- O 6 4.32 0.73 0.050 23. BD ( 1) C 2- H 4 46. BD*( 1) C 1- O 6 0.75 0.73 0.021 23. BD ( 1) C 2- H 4 47. BD*( 1) C 1- H 22 2.47 0.86 0.041 24. BD ( 1) C 2- H 5 46. BD*( 1) C 1- O 6 0.75 0.73 0.021 24. BD ( 1) C 2- H 5 48. BD*( 1) C 1- H 23 2.47 0.86 0.041 25. BD ( 1) O 6- C 7 45. BD*( 1) C 1- C 2 0.85 1.19 0.029 25. BD ( 1) O 6- C 7 56. BD*( 1) C 8- C 9 1.32 1.38 0.038 25. BD ( 1) O 6- C 7 94. RY ( 1) C 2 0.54 1.65 0.027 25. BD ( 1) O 6- C 7 176. RY ( 2) C 8 1.50 2.12 0.050 26. BD ( 1) C 7- C 8 46. BD*( 1) C 1- O 6 2.95 0.84 0.045 26. BD ( 1) C 7- C 8 54. BD*( 1) C 7- O 21 0.96 1.21 0.030 26. BD ( 1) C 7- C 8 56. BD*( 1) C 8- C 9 1.06 1.16 0.031 26. BD ( 1) C 7- C 8 57. BD*( 1) C 8- C 13 1.44 1.16 0.036 26. BD ( 1) C 7- C 8 59. BD*( 1) C 9- C 10 2.03 1.18 0.044 26. BD ( 1) C 7- C 8 67. BD*( 1) C 12- C 13 1.64 1.17 0.039 26. BD ( 1) C 7- C 8 133. RY ( 3) O 6 0.61 2.29 0.033 26. BD ( 1) C 7- C 8 197. RY ( 1) C 9 1.56 1.98 0.050 26. BD ( 1) C 7- C 8 285. RY ( 1) C 13 1.40 1.99 0.047 26. BD ( 1) C 7- C 8 307. RY ( 1) H 14 0.54 1.56 0.026 26. BD ( 1) C 7- C 8 359. RY ( 1) O 21 1.27 1.60 0.040 27. BD ( 1) C 7- O 21 53. BD*( 1) C 7- C 8 1.59 1.35 0.041 27. BD ( 1) C 7- O 21 57. BD*( 1) C 8- C 13 0.94 1.48 0.033 27. BD ( 1) C 7- O 21 72. RY ( 1) C 1 0.52 2.01 0.029 27. BD ( 1) C 7- O 21 176. RY ( 2) C 8 1.29 2.22 0.048 28. BD ( 2) C 7- O 21 55. BD*( 2) C 7- O 21 0.91 0.39 0.017 28. BD ( 2) C 7- O 21 58. BD*( 2) C 8- C 13 4.84 0.40 0.040 29. BD ( 1) C 8- C 9 52. BD*( 1) O 6- C 7 1.84 0.95 0.037 29. BD ( 1) C 8- C 9 53. BD*( 1) C 7- C 8 1.37 1.03 0.034 29. BD ( 1) C 8- C 9 57. BD*( 1) C 8- C 13 2.90 1.16 0.052 29. BD ( 1) C 8- C 9 59. BD*( 1) C 9- C 10 1.98 1.18 0.043 29. BD ( 1) C 8- C 9 61. BD*( 1) C 9- H 20 0.89 1.03 0.027 29. BD ( 1) C 8- C 9 63. BD*( 1) C 10- H 19 2.29 1.01 0.043 29. BD ( 1) C 8- C 9 69. BD*( 1) C 13- H 14 2.34 1.03 0.044 29. BD ( 1) C 8- C 9 153. RY ( 1) C 7 1.64 1.78 0.048 29. BD ( 1) C 8- C 9 158. RY ( 6) C 7 0.52 4.30 0.042 29. BD ( 1) C 8- C 9 219. RY ( 1) C 10 1.16 1.90 0.042 29. BD ( 1) C 8- C 9 220. RY ( 2) C 10 1.58 1.81 0.048 29. BD ( 1) C 8- C 9 285. RY ( 1) C 13 1.05 1.99 0.041 30. BD ( 1) C 8- C 13 53. BD*( 1) C 7- C 8 1.22 1.04 0.032 30. BD ( 1) C 8- C 13 54. BD*( 1) C 7- O 21 1.59 1.21 0.039 30. BD ( 1) C 8- C 13 56. BD*( 1) C 8- C 9 2.97 1.16 0.052 30. BD ( 1) C 8- C 13 61. BD*( 1) C 9- H 20 2.12 1.04 0.042 30. BD ( 1) C 8- C 13 67. BD*( 1) C 12- C 13 2.00 1.18 0.043 30. BD ( 1) C 8- C 13 68. BD*( 1) C 12- H 15 2.21 1.01 0.042 30. BD ( 1) C 8- C 13 69. BD*( 1) C 13- H 14 0.90 1.04 0.027 30. BD ( 1) C 8- C 13 133. RY ( 3) O 6 0.54 2.30 0.031 30. BD ( 1) C 8- C 13 153. RY ( 1) C 7 0.68 1.79 0.031 30. BD ( 1) C 8- C 13 160. RY ( 8) C 7 0.51 3.89 0.040 30. BD ( 1) C 8- C 13 197. RY ( 1) C 9 1.05 1.99 0.041 30. BD ( 1) C 8- C 13 263. RY ( 1) C 12 1.22 1.92 0.043 30. BD ( 1) C 8- C 13 264. RY ( 2) C 12 1.49 1.84 0.047 31. BD ( 2) C 8- C 13 55. BD*( 2) C 7- O 21 25.64 0.26 0.073 31. BD ( 2) C 8- C 13 58. BD*( 2) C 8- C 13 1.26 0.28 0.017 31. BD ( 2) C 8- C 13 60. BD*( 2) C 9- C 10 24.36 0.28 0.074 31. BD ( 2) C 8- C 13 65. BD*( 2) C 11- C 12 16.75 0.27 0.060 31. BD ( 2) C 8- C 13 157. RY ( 5) C 7 0.72 1.86 0.033 31. BD ( 2) C 8- C 13 199. RY ( 3) C 9 1.75 1.21 0.041 31. BD ( 2) C 8- C 13 265. RY ( 3) C 12 1.08 0.71 0.025 32. BD ( 1) C 9- C 10 53. BD*( 1) C 7- C 8 2.35 1.04 0.044 32. BD ( 1) C 9- C 10 56. BD*( 1) C 8- C 9 2.25 1.17 0.046 32. BD ( 1) C 9- C 10 61. BD*( 1) C 9- H 20 0.88 1.04 0.027 32. BD ( 1) C 9- C 10 62. BD*( 1) C 10- C 11 2.31 1.15 0.046 32. BD ( 1) C 9- C 10 63. BD*( 1) C 10- H 19 1.12 1.02 0.030 32. BD ( 1) C 9- C 10 66. BD*( 1) C 11- N 16 3.22 1.03 0.051 32. BD ( 1) C 9- C 10 175. RY ( 1) C 8 2.13 2.16 0.061 32. BD ( 1) C 9- C 10 184. RY (10) C 8 0.59 5.68 0.052 32. BD ( 1) C 9- C 10 241. RY ( 1) C 11 1.13 1.91 0.042 32. BD ( 1) C 9- C 10 242. RY ( 2) C 11 1.44 2.03 0.048 32. BD ( 1) C 9- C 10 349. RY ( 1) H 19 0.56 1.27 0.024 33. BD ( 2) C 9- C 10 58. BD*( 2) C 8- C 13 15.72 0.29 0.060 33. BD ( 2) C 9- C 10 65. BD*( 2) C 11- C 12 24.91 0.28 0.074 33. BD ( 2) C 9- C 10 177. RY ( 3) C 8 0.92 0.88 0.025 33. BD ( 2) C 9- C 10 245. RY ( 5) C 11 0.50 2.56 0.032 34. BD ( 1) C 9- H 20 53. BD*( 1) C 7- C 8 0.79 0.92 0.024 34. BD ( 1) C 9- H 20 57. BD*( 1) C 8- C 13 3.81 1.05 0.056 34. BD ( 1) C 9- H 20 62. BD*( 1) C 10- C 11 3.40 1.03 0.053 34. BD ( 1) C 9- H 20 63. BD*( 1) C 10- H 19 0.83 0.90 0.024 34. BD ( 1) C 9- H 20 175. RY ( 1) C 8 1.11 2.04 0.042 34. BD ( 1) C 9- H 20 219. RY ( 1) C 10 1.12 1.79 0.040 35. BD ( 1) C 10- C 11 59. BD*( 1) C 9- C 10 2.21 1.19 0.046 35. BD ( 1) C 10- C 11 61. BD*( 1) C 9- H 20 2.00 1.05 0.041 35. BD ( 1) C 10- C 11 63. BD*( 1) C 10- H 19 0.73 1.02 0.024 35. BD ( 1) C 10- C 11 64. BD*( 1) C 11- C 12 2.47 1.16 0.048 35. BD ( 1) C 10- C 11 66. BD*( 1) C 11- N 16 0.83 1.03 0.026 35. BD ( 1) C 10- C 11 68. BD*( 1) C 12- H 15 2.15 1.02 0.042 35. BD ( 1) C 10- C 11 70. BD*( 1) N 16- H 17 1.82 1.01 0.038 35. BD ( 1) C 10- C 11 197. RY ( 1) C 9 1.21 2.00 0.044 35. BD ( 1) C 10- C 11 198. RY ( 2) C 9 1.36 1.71 0.043 35. BD ( 1) C 10- C 11 263. RY ( 1) C 12 1.10 1.93 0.041 35. BD ( 1) C 10- C 11 318. RY ( 2) N 16 0.83 1.44 0.031 36. BD ( 1) C 10- H 19 56. BD*( 1) C 8- C 9 3.20 1.06 0.052 36. BD ( 1) C 10- H 19 59. BD*( 1) C 9- C 10 0.60 1.08 0.023 36. BD ( 1) C 10- H 19 61. BD*( 1) C 9- H 20 0.66 0.94 0.022 36. BD ( 1) C 10- H 19 64. BD*( 1) C 11- C 12 3.68 1.04 0.055 36. BD ( 1) C 10- H 19 66. BD*( 1) C 11- N 16 0.86 0.92 0.025 36. BD ( 1) C 10- H 19 197. RY ( 1) C 9 1.10 1.89 0.041 36. BD ( 1) C 10- H 19 241. RY ( 1) C 11 0.95 1.80 0.037 37. BD ( 1) C 11- C 12 62. BD*( 1) C 10- C 11 2.47 1.16 0.048 37. BD ( 1) C 11- C 12 63. BD*( 1) C 10- H 19 2.14 1.02 0.042 37. BD ( 1) C 11- C 12 66. BD*( 1) C 11- N 16 0.83 1.03 0.026 37. BD ( 1) C 11- C 12 67. BD*( 1) C 12- C 13 2.19 1.19 0.046 37. BD ( 1) C 11- C 12 68. BD*( 1) C 12- H 15 0.75 1.02 0.025 37. BD ( 1) C 11- C 12 69. BD*( 1) C 13- H 14 1.94 1.05 0.040 37. BD ( 1) C 11- C 12 71. BD*( 1) N 16- H 18 1.81 1.01 0.038 37. BD ( 1) C 11- C 12 219. RY ( 1) C 10 1.13 1.92 0.042 37. BD ( 1) C 11- C 12 285. RY ( 1) C 13 1.27 2.01 0.045 37. BD ( 1) C 11- C 12 286. RY ( 2) C 13 1.19 1.85 0.042 37. BD ( 1) C 11- C 12 318. RY ( 2) N 16 0.84 1.44 0.031 38. BD ( 2) C 11- C 12 58. BD*( 2) C 8- C 13 26.93 0.29 0.078 38. BD ( 2) C 11- C 12 60. BD*( 2) C 9- C 10 14.86 0.29 0.058 38. BD ( 2) C 11- C 12 65. BD*( 2) C 11- C 12 0.96 0.28 0.015 38. BD ( 2) C 11- C 12 71. BD*( 1) N 16- H 18 0.68 0.66 0.019 38. BD ( 2) C 11- C 12 221. RY ( 3) C 10 1.60 0.69 0.030 38. BD ( 2) C 11- C 12 288. RY ( 4) C 13 0.97 2.05 0.040 38. BD ( 2) C 11- C 12 317. RY ( 1) N 16 1.88 0.76 0.034 39. BD ( 1) C 11- N 16 59. BD*( 1) C 9- C 10 1.10 1.31 0.034 39. BD ( 1) C 11- N 16 62. BD*( 1) C 10- C 11 0.98 1.27 0.032 39. BD ( 1) C 11- N 16 64. BD*( 1) C 11- C 12 0.99 1.27 0.032 39. BD ( 1) C 11- N 16 67. BD*( 1) C 12- C 13 1.13 1.31 0.034 39. BD ( 1) C 11- N 16 219. RY ( 1) C 10 0.78 2.03 0.036 39. BD ( 1) C 11- N 16 263. RY ( 1) C 12 0.76 2.04 0.035 40. BD ( 1) C 12- C 13 53. BD*( 1) C 7- C 8 2.74 1.04 0.048 40. BD ( 1) C 12- C 13 57. BD*( 1) C 8- C 13 2.23 1.17 0.046 40. BD ( 1) C 12- C 13 64. BD*( 1) C 11- C 12 2.27 1.15 0.046 40. BD ( 1) C 12- C 13 66. BD*( 1) C 11- N 16 3.20 1.03 0.051 40. BD ( 1) C 12- C 13 68. BD*( 1) C 12- H 15 1.09 1.02 0.030 40. BD ( 1) C 12- C 13 69. BD*( 1) C 13- H 14 0.81 1.04 0.026 40. BD ( 1) C 12- C 13 175. RY ( 1) C 8 1.70 2.16 0.054 40. BD ( 1) C 12- C 13 176. RY ( 2) C 8 0.84 1.91 0.036 40. BD ( 1) C 12- C 13 179. RY ( 5) C 8 0.64 2.77 0.037 40. BD ( 1) C 12- C 13 241. RY ( 1) C 11 0.95 1.91 0.038 40. BD ( 1) C 12- C 13 242. RY ( 2) C 11 1.37 2.03 0.047 40. BD ( 1) C 12- C 13 312. RY ( 1) H 15 0.61 1.28 0.025 41. BD ( 1) C 12- H 15 57. BD*( 1) C 8- C 13 3.23 1.06 0.052 41. BD ( 1) C 12- H 15 62. BD*( 1) C 10- C 11 3.68 1.04 0.055 41. BD ( 1) C 12- H 15 66. BD*( 1) C 11- N 16 0.87 0.92 0.025 41. BD ( 1) C 12- H 15 67. BD*( 1) C 12- C 13 0.57 1.08 0.022 41. BD ( 1) C 12- H 15 69. BD*( 1) C 13- H 14 0.69 0.94 0.023 41. BD ( 1) C 12- H 15 241. RY ( 1) C 11 0.97 1.80 0.037 41. BD ( 1) C 12- H 15 285. RY ( 1) C 13 1.14 1.89 0.041 42. BD ( 1) C 13- H 14 53. BD*( 1) C 7- C 8 0.69 0.93 0.023 42. BD ( 1) C 13- H 14 56. BD*( 1) C 8- C 9 3.69 1.06 0.056 42. BD ( 1) C 13- H 14 64. BD*( 1) C 11- C 12 3.45 1.04 0.053 42. BD ( 1) C 13- H 14 68. BD*( 1) C 12- H 15 0.80 0.90 0.024 42. BD ( 1) C 13- H 14 175. RY ( 1) C 8 1.43 2.04 0.048 42. BD ( 1) C 13- H 14 263. RY ( 1) C 12 1.27 1.81 0.043 43. BD ( 1) N 16- H 17 62. BD*( 1) C 10- C 11 3.67 1.17 0.059 43. BD ( 1) N 16- H 17 65. BD*( 2) C 11- C 12 0.60 0.64 0.017 43. BD ( 1) N 16- H 17 242. RY ( 2) C 11 1.15 2.05 0.043 44. BD ( 1) N 16- H 18 64. BD*( 1) C 11- C 12 3.68 1.17 0.059 44. BD ( 1) N 16- H 18 65. BD*( 2) C 11- C 12 0.68 0.64 0.019 44. BD ( 1) N 16- H 18 242. RY ( 2) C 11 1.16 2.05 0.043 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C9H11NO2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99998 -10.22403 2. CR ( 1) C 2 1.99999 -10.16735 3. CR ( 1) O 6 1.99999 -19.15967 4. CR ( 1) C 7 1.99998 -10.29165 5. CR ( 1) C 8 1.99999 -10.17843 6. CR ( 1) C 9 1.99998 -10.18041 7. CR ( 1) C 10 1.99999 -10.17624 8. CR ( 1) C 11 1.99999 -10.22938 9. CR ( 1) C 12 1.99999 -10.17677 10. CR ( 1) C 13 1.99998 -10.18291 11. CR ( 1) N 16 1.99999 -14.33712 12. CR ( 1) O 21 1.99999 -19.09781 13. LP ( 1) O 6 1.96617 -0.50202 54(v),153(v),72(v),45(v) 53(v),155(v),73(v),49(r) 48(v),47(v) 14. LP ( 2) O 6 1.80419 -0.32155 55(v),47(v),48(v),156(v) 77(v),157(v) 15. LP ( 1) N 16 1.83139 -0.29387 65(v),345(v),340(v),243(v) 244(v) 16. LP ( 1) O 21 1.98006 -0.55038 153(v),53(v),170(v),52(v) 169(v) 17. LP ( 2) O 21 1.85298 -0.25599 52(v),53(v),155(v),154(v) 45(r) 18. BD ( 1) C 1- C 2 1.99091 -0.55207 52(v),131(v) 19. BD ( 1) C 1- O 6 1.98893 -0.72013 53(v),49(v),153(v),94(v) 20. BD ( 1) C 1- H 22 1.98578 -0.48438 50(v),132(v) 21. BD ( 1) C 1- H 23 1.98577 -0.48433 51(v),132(v) 22. BD ( 1) C 2- H 3 1.98220 -0.47307 46(v) 23. BD ( 1) C 2- H 4 1.98844 -0.47172 47(v),46(v) 24. BD ( 1) C 2- H 5 1.98845 -0.47178 48(v),46(v) 25. BD ( 1) O 6- C 7 1.99153 -0.80416 176(v),56(v),45(v),94(r) 26. BD ( 1) C 7- C 8 1.97405 -0.58391 46(v),59(v),67(v),197(v) 57(g),285(v),359(v),56(g) 54(g),133(v),307(r) 27. BD ( 1) C 7- O 21 1.99484 -0.90758 53(g),176(v),57(v),72(r) 28. BD ( 2) C 7- O 21 1.98419 -0.37439 58(v),55(g) 29. BD ( 1) C 8- C 9 1.97209 -0.58608 57(g),69(v),63(v),59(g) 52(v),153(v),220(v),53(g) 219(v),285(v),61(g),158(v) 30. BD ( 1) C 8- C 13 1.97401 -0.58996 56(g),68(v),61(v),67(g) 54(v),264(v),53(g),263(v) 197(v),69(g),153(v),133(r) 160(v) 31. BD ( 2) C 8- C 13 1.64271 -0.24896 55(v),60(v),65(v),199(v) 58(g),265(v),157(v) 32. BD ( 1) C 9- C 10 1.97690 -0.59718 66(v),53(v),62(g),56(g) 175(v),242(v),241(v),63(g) 61(g),184(v),349(v) 33. BD ( 2) C 9- C 10 1.70709 -0.25595 65(v),58(v),177(v),245(v) 34. BD ( 1) C 9- H 20 1.97857 -0.47679 57(v),62(v),219(v),175(v) 63(v),53(v) 35. BD ( 1) C 10- C 11 1.97283 -0.60205 64(g),59(g),68(v),61(v) 70(v),198(v),197(v),263(v) 318(v),66(g),63(g) 36. BD ( 1) C 10- H 19 1.98011 -0.48828 64(v),56(v),197(v),241(v) 66(v),61(v),59(g) 37. BD ( 1) C 11- C 12 1.97288 -0.60265 62(g),67(g),63(v),69(v) 71(v),285(v),286(v),219(v) 318(v),66(g),68(g) 38. BD ( 2) C 11- C 12 1.61169 -0.25669 58(v),60(v),317(v),221(v) 288(v),65(g),71(v) 39. BD ( 1) C 11- N 16 1.99186 -0.71693 67(v),59(v),64(g),62(g) 219(v),263(v) 40. BD ( 1) C 12- C 13 1.97689 -0.59819 66(v),53(v),64(g),57(g) 175(v),242(v),68(g),241(v) 176(v),69(g),179(v),312(v) 41. BD ( 1) C 12- H 15 1.98006 -0.48908 62(v),57(v),285(v),241(v) 66(v),69(v),67(g) 42. BD ( 1) C 13- H 14 1.97900 -0.48175 56(v),64(v),175(v),263(v) 68(v),53(v) 43. BD ( 1) N 16- H 17 1.98769 -0.61608 62(v),242(v),65(v) 44. BD ( 1) N 16- H 18 1.98771 -0.61595 64(v),242(v),65(v) ------ non-Lewis ---------------------------------- 45. BD*( 1) C 1- C 2 0.00718 0.38868 46. BD*( 1) C 1- O 6 0.03136 0.26074 47. BD*( 1) C 1- H 22 0.02141 0.39272 48. BD*( 1) C 1- H 23 0.02139 0.39289 49. BD*( 1) C 2- H 3 0.00430 0.39439 50. BD*( 1) C 2- H 4 0.00853 0.39840 51. BD*( 1) C 2- H 5 0.00854 0.39825 52. BD*( 1) O 6- C 7 0.09987 0.36852 53. BD*( 1) C 7- C 8 0.06219 0.44585 54. BD*( 1) C 7- O 21 0.01764 0.62224 55. BD*( 2) C 7- O 21 0.27236 0.01504 56. BD*( 1) C 8- C 9 0.02044 0.57333 57. BD*( 1) C 8- C 13 0.02177 0.57252 58. BD*( 2) C 8- C 13 0.40178 0.03048 59. BD*( 1) C 9- C 10 0.01175 0.59241 60. BD*( 2) C 9- C 10 0.29930 0.03170 61. BD*( 1) C 9- H 20 0.01369 0.44775 62. BD*( 1) C 10- C 11 0.02341 0.55377 63. BD*( 1) C 10- H 19 0.01418 0.42130 64. BD*( 1) C 11- C 12 0.02327 0.55416 65. BD*( 2) C 11- C 12 0.40627 0.02025 66. BD*( 1) C 11- N 16 0.01806 0.43171 67. BD*( 1) C 12- C 13 0.01239 0.58822 68. BD*( 1) C 12- H 15 0.01406 0.42000 69. BD*( 1) C 13- H 14 0.01337 0.44610 70. BD*( 1) N 16- H 17 0.00803 0.40602 71. BD*( 1) N 16- H 18 0.00803 0.40620 72. RY ( 1) C 1 0.00363 1.10475 73. RY ( 2) C 1 0.00177 1.32601 74. RY ( 3) C 1 0.00155 1.00465 75. RY ( 4) C 1 0.00098 1.59067 76. RY ( 5) C 1 0.00071 1.57869 77. RY ( 6) C 1 0.00066 1.82761 78. RY ( 7) C 1 0.00027 4.40195 79. RY ( 8) C 1 0.00008 4.23770 80. RY ( 9) C 1 0.00007 1.94899 81. RY (10) C 1 0.00004 2.25745 82. RY (11) C 1 0.00002 3.10648 83. RY (12) C 1 0.00001 1.12705 84. RY (13) C 1 0.00000 2.62335 85. RY (14) C 1 0.00000 2.03741 86. RY (15) C 1 0.00000 3.65841 87. RY (16) C 1 0.00000 2.98934 88. RY (17) C 1 0.00000 5.16470 89. RY (18) C 1 0.00000 7.33538 90. RY (19) C 1 0.00000 5.08324 91. RY (20) C 1 0.00000 2.55929 92. RY (21) C 1 0.00000 3.27385 93. RY (22) C 1 0.00000 3.47949 94. RY ( 1) C 2 0.00208 0.84664 95. RY ( 2) C 2 0.00075 0.89801 96. RY ( 3) C 2 0.00026 5.89869 97. RY ( 4) C 2 0.00010 3.61081 98. RY ( 5) C 2 0.00008 1.93482 99. RY ( 6) C 2 0.00006 1.48718 100. RY ( 7) C 2 0.00002 1.85361 101. RY ( 8) C 2 0.00001 1.22822 102. RY ( 9) C 2 0.00001 1.03532 103. RY (10) C 2 0.00000 2.70582 104. RY (11) C 2 0.00000 0.93654 105. RY (12) C 2 0.00000 3.81736 106. RY (13) C 2 0.00000 0.87458 107. RY (14) C 2 0.00000 4.82148 108. RY (15) C 2 0.00000 3.97984 109. RY (16) C 2 0.00000 3.14730 110. RY (17) C 2 0.00000 3.68937 111. RY (18) C 2 0.00000 5.67663 112. RY (19) C 2 0.00000 3.44811 113. RY (20) C 2 0.00000 1.14120 114. RY (21) C 2 0.00000 2.57208 115. RY (22) C 2 0.00000 3.59991 116. RY ( 1) H 3 0.00061 0.51279 117. RY ( 2) H 3 0.00009 2.17116 118. RY ( 3) H 3 0.00004 1.88388 119. RY ( 4) H 3 0.00004 2.25994 120. RY ( 5) H 3 0.00001 2.30009 121. RY ( 1) H 4 0.00115 0.55784 122. RY ( 2) H 4 0.00011 2.47037 123. RY ( 3) H 4 0.00008 1.95726 124. RY ( 4) H 4 0.00003 2.01837 125. RY ( 5) H 4 0.00002 2.15363 126. RY ( 1) H 5 0.00115 0.55739 127. RY ( 2) H 5 0.00011 2.47044 128. RY ( 3) H 5 0.00008 1.95722 129. RY ( 4) H 5 0.00003 2.01885 130. RY ( 5) H 5 0.00002 2.15335 131. RY ( 1) O 6 0.00452 0.83086 132. RY ( 2) O 6 0.00309 0.61799 133. RY ( 3) O 6 0.00101 1.70550 134. RY ( 4) O 6 0.00054 1.87936 135. RY ( 5) O 6 0.00043 1.57482 136. RY ( 6) O 6 0.00025 2.07315 137. RY ( 7) O 6 0.00012 2.16896 138. RY ( 8) O 6 0.00010 2.28113 139. RY ( 9) O 6 0.00010 2.22585 140. RY (10) O 6 0.00008 2.14055 141. RY (11) O 6 0.00002 2.39534 142. RY (12) O 6 0.00002 2.09096 143. RY (13) O 6 0.00001 5.05050 144. RY (14) O 6 0.00001 6.16599 145. RY (15) O 6 0.00000 5.62716 146. RY (16) O 6 0.00000 2.00497 147. RY (17) O 6 0.00000 35.67277 148. RY (18) O 6 0.00000 6.08765 149. RY (19) O 6 0.00000 5.89988 150. RY (20) O 6 0.00000 5.19953 151. RY (21) O 6 0.00000 6.57533 152. RY (22) O 6 0.00000 18.76267 153. RY ( 1) C 7 0.01808 1.19665 154. RY ( 2) C 7 0.00520 1.84827 155. RY ( 3) C 7 0.00320 2.40535 156. RY ( 4) C 7 0.00290 2.15263 157. RY ( 5) C 7 0.00119 1.60907 158. RY ( 6) C 7 0.00076 3.71441 159. RY ( 7) C 7 0.00056 2.72222 160. RY ( 8) C 7 0.00038 3.30503 161. RY ( 9) C 7 0.00023 0.69221 162. RY (10) C 7 0.00019 1.86478 163. RY (11) C 7 0.00012 2.95074 164. RY (12) C 7 0.00006 5.19730 165. RY (13) C 7 0.00005 0.91351 166. RY (14) C 7 0.00002 2.57062 167. RY (15) C 7 0.00001 3.59439 168. RY (16) C 7 0.00001 2.51273 169. RY (17) C 7 0.00001 2.89252 170. RY (18) C 7 0.00001 2.54809 171. RY (19) C 7 0.00000 5.11862 172. RY (20) C 7 0.00000 4.00760 173. RY (21) C 7 0.00000 3.31270 174. RY (22) C 7 0.00000 2.78660 175. RY ( 1) C 8 0.00622 1.55827 176. RY ( 2) C 8 0.00506 1.31436 177. RY ( 3) C 8 0.00124 0.62062 178. RY ( 4) C 8 0.00085 1.34734 179. RY ( 5) C 8 0.00058 2.17607 180. RY ( 6) C 8 0.00049 2.22088 181. RY ( 7) C 8 0.00039 3.20298 182. RY ( 8) C 8 0.00031 1.76418 183. RY ( 9) C 8 0.00029 3.78702 184. RY (10) C 8 0.00020 5.08657 185. RY (11) C 8 0.00017 3.02443 186. RY (12) C 8 0.00008 1.88598 187. RY (13) C 8 0.00004 2.87411 188. RY (14) C 8 0.00004 2.94315 189. RY (15) C 8 0.00002 3.02414 190. RY (16) C 8 0.00001 3.83581 191. RY (17) C 8 0.00001 1.94044 192. RY (18) C 8 0.00001 4.42006 193. RY (19) C 8 0.00000 1.96562 194. RY (20) C 8 0.00000 4.42328 195. RY (21) C 8 0.00000 2.78382 196. RY (22) C 8 0.00000 17.11459 197. RY ( 1) C 9 0.00566 1.39952 198. RY ( 2) C 9 0.00226 1.11091 199. RY ( 3) C 9 0.00096 0.95980 200. RY ( 4) C 9 0.00058 1.58465 201. RY ( 5) C 9 0.00047 2.00540 202. RY ( 6) C 9 0.00028 3.89379 203. RY ( 7) C 9 0.00018 2.53474 204. RY ( 8) C 9 0.00014 1.98949 205. RY ( 9) C 9 0.00012 1.13646 206. RY (10) C 9 0.00011 2.96340 207. RY (11) C 9 0.00003 1.96381 208. RY (12) C 9 0.00003 4.64550 209. RY (13) C 9 0.00002 2.84951 210. RY (14) C 9 0.00001 3.55857 211. RY (15) C 9 0.00001 7.74805 212. RY (16) C 9 0.00001 3.96110 213. RY (17) C 9 0.00000 3.43420 214. RY (18) C 9 0.00000 3.90490 215. RY (19) C 9 0.00000 4.30246 216. RY (20) C 9 0.00000 2.50933 217. RY (21) C 9 0.00000 2.91178 218. RY (22) C 9 0.00000 2.96522 219. RY ( 1) C 10 0.00511 1.31458 220. RY ( 2) C 10 0.00193 1.22093 221. RY ( 3) C 10 0.00096 0.43784 222. RY ( 4) C 10 0.00062 2.12540 223. RY ( 5) C 10 0.00038 2.25580 224. RY ( 6) C 10 0.00022 2.00931 225. RY ( 7) C 10 0.00016 2.98893 226. RY ( 8) C 10 0.00011 2.47399 227. RY ( 9) C 10 0.00009 2.72738 228. RY (10) C 10 0.00003 2.47154 229. RY (11) C 10 0.00002 5.88480 230. RY (12) C 10 0.00001 2.46002 231. RY (13) C 10 0.00001 2.74252 232. RY (14) C 10 0.00001 5.74683 233. RY (15) C 10 0.00001 4.07653 234. RY (16) C 10 0.00000 4.50228 235. RY (17) C 10 0.00000 1.86472 236. RY (18) C 10 0.00000 1.63477 237. RY (19) C 10 0.00000 4.60185 238. RY (20) C 10 0.00000 3.25350 239. RY (21) C 10 0.00000 2.57934 240. RY (22) C 10 0.00000 3.38850 241. RY ( 1) C 11 0.00436 1.31273 242. RY ( 2) C 11 0.00386 1.43341 243. RY ( 3) C 11 0.00130 1.95571 244. RY ( 4) C 11 0.00117 1.66481 245. RY ( 5) C 11 0.00057 2.30206 246. RY ( 6) C 11 0.00046 2.50097 247. RY ( 7) C 11 0.00036 3.62494 248. RY ( 8) C 11 0.00026 1.72773 249. RY ( 9) C 11 0.00013 3.42419 250. RY (10) C 11 0.00007 1.50313 251. RY (11) C 11 0.00002 3.58749 252. RY (12) C 11 0.00001 2.18968 253. RY (13) C 11 0.00001 2.78877 254. RY (14) C 11 0.00001 1.80466 255. RY (15) C 11 0.00000 2.49437 256. RY (16) C 11 0.00000 5.30118 257. RY (17) C 11 0.00000 7.96828 258. RY (18) C 11 0.00000 2.31502 259. RY (19) C 11 0.00000 1.57927 260. RY (20) C 11 0.00000 2.78654 261. RY (21) C 11 0.00000 3.01763 262. RY (22) C 11 0.00000 2.47362 263. RY ( 1) C 12 0.00515 1.32663 264. RY ( 2) C 12 0.00195 1.24836 265. RY ( 3) C 12 0.00104 0.46405 266. RY ( 4) C 12 0.00066 2.26649 267. RY ( 5) C 12 0.00040 2.22506 268. RY ( 6) C 12 0.00025 1.56810 269. RY ( 7) C 12 0.00017 3.16035 270. RY ( 8) C 12 0.00012 2.41083 271. RY ( 9) C 12 0.00009 2.11004 272. RY (10) C 12 0.00003 2.46813 273. RY (11) C 12 0.00002 2.00682 274. RY (12) C 12 0.00002 6.97592 275. RY (13) C 12 0.00001 1.84910 276. RY (14) C 12 0.00001 3.44658 277. RY (15) C 12 0.00001 9.39951 278. RY (16) C 12 0.00001 3.01343 279. RY (17) C 12 0.00000 2.41350 280. RY (18) C 12 0.00000 3.72220 281. RY (19) C 12 0.00000 1.43690 282. RY (20) C 12 0.00000 3.25032 283. RY (21) C 12 0.00000 2.63813 284. RY (22) C 12 0.00000 3.35029 285. RY ( 1) C 13 0.00546 1.40587 286. RY ( 2) C 13 0.00204 1.24753 287. RY ( 3) C 13 0.00124 0.75045 288. RY ( 4) C 13 0.00064 1.78874 289. RY ( 5) C 13 0.00043 2.18494 290. RY ( 6) C 13 0.00036 2.22671 291. RY ( 7) C 13 0.00023 3.37818 292. RY ( 8) C 13 0.00012 2.11043 293. RY ( 9) C 13 0.00011 1.21909 294. RY (10) C 13 0.00005 1.72629 295. RY (11) C 13 0.00004 3.15296 296. RY (12) C 13 0.00003 1.43282 297. RY (13) C 13 0.00003 2.16529 298. RY (14) C 13 0.00002 5.56366 299. RY (15) C 13 0.00001 2.63124 300. RY (16) C 13 0.00001 3.00299 301. RY (17) C 13 0.00001 3.47789 302. RY (18) C 13 0.00000 3.07965 303. RY (19) C 13 0.00000 2.78178 304. RY (20) C 13 0.00000 9.38231 305. RY (21) C 13 0.00000 3.19011 306. RY (22) C 13 0.00000 9.25756 307. RY ( 1) H 14 0.00106 0.97140 308. RY ( 2) H 14 0.00027 2.59176 309. RY ( 3) H 14 0.00012 1.81990 310. RY ( 4) H 14 0.00005 2.21755 311. RY ( 5) H 14 0.00003 2.33527 312. RY ( 1) H 15 0.00132 0.68305 313. RY ( 2) H 15 0.00023 2.67373 314. RY ( 3) H 15 0.00016 1.81059 315. RY ( 4) H 15 0.00004 2.21052 316. RY ( 5) H 15 0.00003 2.22940 317. RY ( 1) N 16 0.00316 0.50388 318. RY ( 2) N 16 0.00260 0.84117 319. RY ( 3) N 16 0.00040 1.31183 320. RY ( 4) N 16 0.00016 1.76175 321. RY ( 5) N 16 0.00007 1.60777 322. RY ( 6) N 16 0.00004 1.38895 323. RY ( 7) N 16 0.00004 1.43301 324. RY ( 8) N 16 0.00002 1.77112 325. RY ( 9) N 16 0.00001 1.41228 326. RY (10) N 16 0.00001 1.77824 327. RY (11) N 16 0.00001 2.38265 328. RY (12) N 16 0.00000 20.40046 329. RY (13) N 16 0.00000 7.63412 330. RY (14) N 16 0.00000 4.36506 331. RY (15) N 16 0.00000 2.94366 332. RY (16) N 16 0.00000 4.21500 333. RY (17) N 16 0.00000 5.03809 334. RY (18) N 16 0.00000 3.08664 335. RY (19) N 16 0.00000 4.76412 336. RY (20) N 16 0.00000 4.24598 337. RY (21) N 16 0.00000 4.50781 338. RY (22) N 16 0.00000 9.28783 339. RY ( 1) H 17 0.00073 1.20723 340. RY ( 2) H 17 0.00060 1.66364 341. RY ( 3) H 17 0.00012 2.19109 342. RY ( 4) H 17 0.00006 2.01269 343. RY ( 5) H 17 0.00001 2.35655 344. RY ( 1) H 18 0.00073 1.20878 345. RY ( 2) H 18 0.00060 1.66648 346. RY ( 3) H 18 0.00012 2.19076 347. RY ( 4) H 18 0.00006 2.01220 348. RY ( 5) H 18 0.00001 2.35512 349. RY ( 1) H 19 0.00131 0.67252 350. RY ( 2) H 19 0.00023 2.67021 351. RY ( 3) H 19 0.00016 1.81222 352. RY ( 4) H 19 0.00004 2.21499 353. RY ( 5) H 19 0.00003 2.23090 354. RY ( 1) H 20 0.00101 0.84383 355. RY ( 2) H 20 0.00028 2.62350 356. RY ( 3) H 20 0.00011 1.82362 357. RY ( 4) H 20 0.00006 2.24206 358. RY ( 5) H 20 0.00003 2.28524 359. RY ( 1) O 21 0.00204 1.01376 360. RY ( 2) O 21 0.00122 0.58005 361. RY ( 3) O 21 0.00029 0.71873 362. RY ( 4) O 21 0.00013 2.15786 363. RY ( 5) O 21 0.00010 1.66902 364. RY ( 6) O 21 0.00010 5.00327 365. RY ( 7) O 21 0.00004 2.01532 366. RY ( 8) O 21 0.00004 1.59033 367. RY ( 9) O 21 0.00003 1.27974 368. RY (10) O 21 0.00002 1.63977 369. RY (11) O 21 0.00001 2.69586 370. RY (12) O 21 0.00000 4.91139 371. RY (13) O 21 0.00000 9.10355 372. RY (14) O 21 0.00000 31.04676 373. RY (15) O 21 0.00000 7.78732 374. RY (16) O 21 0.00000 6.50450 375. RY (17) O 21 0.00000 3.24830 376. RY (18) O 21 0.00000 5.59844 377. RY (19) O 21 0.00000 6.05367 378. RY (20) O 21 0.00000 8.31244 379. RY (21) O 21 0.00000 5.03278 380. RY (22) O 21 0.00000 10.17276 381. RY ( 1) H 22 0.00146 0.51106 382. RY ( 2) H 22 0.00016 2.12423 383. RY ( 3) H 22 0.00008 2.42840 384. RY ( 4) H 22 0.00003 2.20230 385. RY ( 5) H 22 0.00002 2.20883 386. RY ( 1) H 23 0.00145 0.51142 387. RY ( 2) H 23 0.00016 2.12417 388. RY ( 3) H 23 0.00008 2.42887 389. RY ( 4) H 23 0.00003 2.20176 390. RY ( 5) H 23 0.00002 2.20903 ------------------------------- Total Lewis 85.98182 ( 97.7066%) Valence non-Lewis 1.86454 ( 2.1188%) Rydberg non-Lewis 0.15363 ( 0.1746%) ------------------------------- Total unit 1 88.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 6 2 16 1 21 2 END BOND S 1 2 S 1 6 S 1 22 S 1 23 S 2 3 S 2 4 S 2 5 S 6 7 S 7 8 D 7 21 S 8 9 D 8 13 D 9 10 S 9 20 S 10 11 S 10 19 D 11 12 S 11 16 S 12 13 S 12 15 S 13 14 S 16 17 S 16 18 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 2 initial TOPO matrices: NLS = 1; NBI = 1; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 2/2 0.05735425 2 2 0 141 0 2.000 1.207 2 50/124 0.05418554 53 180 0 398 0 0.153 0.061 3 92/488 0.05397930 79 1668 -19 68 0 0.046 0.019 QPNRT(92/488): D(0)=0.07195398; D(w)=0.05397930; dbmax=0.046; dbrms=0.019 Timing(sec): search=151.61; Gram matrix=29.79; minimize=0.41; other=0.98 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 3. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6. O 1 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 7. C 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 8. C 0 0 0 0 0 0 1 0 2 0 0 0 1 0 0 0 0 9. C 0 0 0 0 0 0 0 2 0 1 0 0 0 0 0 0 0 10. C 0 0 0 0 0 0 0 0 1 0 2 0 0 0 0 0 0 11. C 0 0 0 0 0 0 0 0 0 2 0 1 0 0 0 1 0 12. C 0 0 0 0 0 0 0 0 0 0 1 0 2 0 1 0 0 13. C 0 0 0 0 0 0 0 1 0 0 0 2 0 1 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 16. N 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 17. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 18. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 19. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 20. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 21. O 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 22. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 23 ---- --- --- --- --- --- --- 1. C 0 0 0 0 1 1 2. C 0 0 0 0 0 0 3. H 0 0 0 0 0 0 4. H 0 0 0 0 0 0 5. H 0 0 0 0 0 0 6. O 0 0 0 0 0 0 7. C 0 0 0 2 0 0 8. C 0 0 0 0 0 0 9. C 0 0 1 0 0 0 10. C 0 1 0 0 0 0 11. C 0 0 0 0 0 0 12. C 0 0 0 0 0 0 13. C 0 0 0 0 0 0 14. H 0 0 0 0 0 0 15. H 0 0 0 0 0 0 16. N 1 0 0 0 0 0 17. H 0 0 0 0 0 0 18. H 0 0 0 0 0 0 19. H 0 0 0 0 0 0 20. H 0 0 0 0 0 0 21. O 0 0 0 2 0 0 22. H 0 0 0 0 0 0 23. H 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 7.46 2 7.42 ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13) 3 7.33 O 6- C 7, ( C 7- O 21), ( O 6), O 21 4 7.29 O 6- C 7, ( C 7- O 21), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), ( O 6), O 21 5 4.16 ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11- N 16, C 8, ( N 16) 6 3.85 ( O 6- C 7), C 7- O 21, O 6, ( O 21) 7 3.82 ( O 6- C 7), C 7- O 21, ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), O 6, ( O 21) 8 3.16 ( C 7- C 8), C 7- O 21, C 8, ( O 21) 9 3.12 ( C 7- C 8), C 7- O 21, ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 8, ( O 21) 10 1.96 ( O 6- C 7), C 7- O 21, ( C 8- C 9), ( C 8- C 9), C 8- C 13, C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), ( C 13- H 14), O 6, H 14, ( O 21) 11 1.74 ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11- N 16, ( C 12- H 15), C 12, H 15, ( N 16) 12 1.68 ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 10- H 19), C 11- N 16, C 10, ( N 16), H 19 13 1.53 ( C 9- C 10), ( C 10- C 11), ( C 10- C 11), C 11- N 16, C 10, C 10, C 11, ( N 16) 14 1.51 C 7- C 8, ( C 7- O 21), ( C 8- C 9), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), ( O 6), C 9, O 21 15 1.41 ( C 1- O 6), ( C 7- C 8), C 7- O 21, C 1, O 6, ( O 21) 16 1.37 ( C 1- O 6), ( C 7- C 8), C 7- O 21, ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 1, O 6, ( O 21) 17 1.35 ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), ( C 11- C 12), C 11- N 16, ( C 12- C 13), ( C 12- C 13), C 11, C 12, C 12, ( N 16) 18 1.21 C 7- C 8, ( C 7- O 21), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 13 19 1.11 C 7- C 8, ( C 7- O 21), ( C 8- C 9), C 9 20 1.08 C 7- C 8, ( C 7- O 21), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), ( O 6), C 13, O 21 21 1.06 ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- N 16, ( C 12- C 13), C 12, ( N 16) 22 0.97 C 7- C 8, ( C 7- O 21), ( C 8- C 9), ( O 6), C 9, O 21 23 0.93 O 6- C 7, ( C 7- O 21), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- N 16, ( C 12- C 13), ( O 6), C 12, ( N 16), O 21 24 0.93 ( O 6- C 7), C 7- O 21, ( C 8- C 9), ( C 8- C 9), C 8- C 13, C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), ( C 13- H 14), O 6, C 9, ( O 21) 25 0.90 ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), ( C 10- C 11), ( C 11- C 12), C 11- N 16, ( C 12- C 13), C 10, C 11, C 12, ( N 16) 26 0.90 ( C 10- C 11), C 11- N 16, C 10, ( N 16) 27 0.90 C 8- C 9, ( C 8- C 13), ( C 9- H 20), C 13 28 0.87 C 1- C 2, ( C 1- O 6), ( C 2- H 3), ( O 6- C 7), C 7- O 21, H 3, O 6, ( O 21) 29 0.84 C 8- C 9, ( C 8- C 13), ( C 9- H 20), H 20 30 0.83 C 1- C 2, ( C 1- O 6), ( C 2- H 3), ( O 6- C 7), C 7- O 21, ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), H 3, O 6, ( O 21) 31 0.77 O 6- C 7, ( C 7- O 21), ( C 10- C 11), C 11- N 16, ( O 6), C 10, ( N 16), O 21 32 0.77 O 6- C 7, ( C 7- O 21), C 8- C 9, ( C 8- C 13), ( C 9- H 20), ( O 6), C 13, O 21 33 0.76 C 1- C 2, ( C 1- H 23), ( C 2- H 5), H 5 34 0.74 ( C 1- C 2), C 1- O 6, ( O 6- C 7), C 7- O 21, C 2, ( O 21) 35 0.72 C 1- C 2, ( C 1- H 23), ( C 2- H 5), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), H 5 36 0.71 O 6- C 7, ( C 7- O 21), C 8- C 9, ( C 8- C 13), ( C 9- H 20), ( O 6), H 20, O 21 37 0.70 C 1- C 2, ( C 1- H 23), ( C 2- H 5), H 23 38 0.70 ( C 1- C 2), C 1- O 6, ( O 6- C 7), C 7- O 21, ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 2, ( O 21) 39 0.67 ( C 7- C 8), ( C 8- C 9), C 8- C 13, C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), ( C 12- C 13), C 7 40 0.67 C 1- C 2, ( C 1- H 23), ( C 2- H 5), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), H 23 41 0.66 ( C 8- C 13), C 12- C 13, ( C 12- H 15), C 8 42 0.63 C 1- C 2, ( C 1- H 22), ( C 2- H 4), O 6- C 7, ( C 7- O 21), H 4, ( O 6), O 21 43 0.62 C 10- C 11, ( C 10- H 19), ( C 11- C 12), C 12 44 0.60 C 1- C 2, ( C 1- H 22), ( C 2- H 4), O 6- C 7, ( C 7- O 21), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), H 4, ( O 6), O 21 45 0.58 C 1- C 2, ( C 1- H 22), ( C 2- H 4), O 6- C 7, ( C 7- O 21), ( O 6), O 21, H 22 46 0.57 ( C 10- C 11), ( C 10- C 11), ( C 11- C 12), C 11- N 16, C 10, C 11, C 12, ( N 16) 47 0.56 ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), ( C 10- C 11), C 11- C 12, C 11- N 16, ( C 12- C 13), ( N 16- H 17), H 17 48 0.55 C 1- C 2, ( C 1- O 6), ( C 2- H 3), ( O 6- C 7), C 7- O 21, O 6, O 6, ( O 21) 49 0.54 O 6- C 7, ( C 7- C 8), ( C 7- O 21), ( C 8- C 9), C 8- C 13, C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), ( C 12- C 13), ( O 6), C 7, O 21 50 0.54 C 1- C 2, ( C 1- H 22), ( C 2- H 4), O 6- C 7, ( C 7- O 21), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), ( O 6), O 21, H 22 51 0.54 ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 7 52 0.54 O 6- C 7, ( C 7- O 21), ( C 8- C 13), C 12- C 13, ( C 12- H 15), ( O 6), C 8, O 21 53 0.54 ( C 11- C 12), C 11- N 16, ( N 16- H 18), H 18 54 0.53 C 1- C 2, ( C 1- H 22), ( C 2- H 4), H 4 55 0.52 C 1- C 2, ( C 1- O 6), ( C 2- H 3), ( O 6- C 7), C 7- O 21, ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), O 6, O 6, ( O 21) 56 0.51 C 1- O 6, ( C 1- H 22), ( O 6), H 22 57 0.51 C 1- O 6, ( C 1- H 23), ( O 6), H 23 58 0.50 O 6- C 7, ( C 7- O 21), C 10- C 11, ( C 10- H 19), ( C 11- C 12), ( O 6), C 12, O 21 59 0.50 C 1- C 2, ( C 1- H 22), ( C 2- H 4), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), H 4 60 0.48 ( C 9- C 10), ( C 10- C 11), ( C 10- C 11), C 11- N 16, C 9, C 10, C 10, ( N 16) 61 0.48 C 1- C 2, ( C 1- H 22), ( C 2- H 4), H 22 62 0.47 C 1- O 6, ( C 1- H 22), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), ( O 6), H 22 63 0.47 C 1- O 6, ( C 1- H 23), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), ( O 6), H 23 64 0.44 C 1- C 2, ( C 1- H 22), ( C 2- H 4), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), H 22 65 0.43 O 6- C 7, ( C 7- O 21), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), ( C 10- C 11), C 11- C 12, C 11- N 16, ( C 12- C 13), ( N 16- H 17), ( O 6), H 17, O 21 66 0.43 ( O 6- C 7), C 7- O 21, ( C 8- C 9), ( C 8- C 9), C 8- C 13, C 9- C 10, C 9- C 10, ( C 10- C 11), ( C 10- H 19), C 11- C 12, ( C 12- C 13), O 6, H 19, ( O 21) 67 0.41 O 6- C 7, ( C 7- C 8), ( C 7- O 21), C 8- C 9, ( C 9- C 10), ( O 6), C 7, O 21 68 0.41 O 6- C 7, ( C 7- O 21), ( C 11- C 12), C 11- N 16, ( N 16- H 18), ( O 6), H 18, O 21 69 0.41 C 1- C 2, ( C 1- H 23), ( C 2- H 5), O 6- C 7, ( C 7- O 21), H 5, ( O 6), O 21 70 0.41 ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), ( C 11- C 12), C 11- N 16, ( C 12- C 13), ( C 12- C 13), C 12, C 12, C 13, ( N 16) 71 0.37 C 1- C 2, ( C 1- H 23), ( C 2- H 5), O 6- C 7, ( C 7- O 21), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), H 5, ( O 6), O 21 72 0.37 ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, C 11- C 12, ( C 11- N 16), ( C 12- C 13), ( C 12- C 13), C 13 73 0.35 C 1- C 2, ( C 1- H 23), ( C 2- H 5), O 6- C 7, ( C 7- O 21), ( O 6), O 21, H 23 74 0.35 ( C 9- C 10), C 10- C 11, ( C 11- N 16), C 9 75 0.33 ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), ( C 10- C 11), C 11- C 12, C 11- C 12, ( C 12- C 13), ( C 12- H 15), C 10 76 0.31 C 1- C 2, ( C 1- H 23), ( C 2- H 5), O 6- C 7, ( C 7- O 21), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), ( O 6), O 21, H 23 77 0.29 ( O 6- C 7), C 7- O 21, ( C 8- C 9), ( C 8- C 9), C 8- C 13, C 9- C 10, C 9- C 10, ( C 10- C 11), ( C 10- H 19), C 11- C 12, ( C 12- C 13), O 6, C 8, ( O 21) 78 0.26 ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), ( C 10- C 11), C 11- C 12, C 11- N 16, ( C 12- C 13), ( N 16- H 17), C 10 79 0.24 O 6- C 7, ( C 7- O 21), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, C 11- C 12, ( C 11- N 16), ( C 12- C 13), ( C 12- C 13), ( O 6), C 13, O 21 80 0.22 ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, C 11- C 12, ( C 11- N 16), ( C 12- C 13), ( C 12- C 13), N 16 81 0.22 O 6- C 7, ( C 7- O 21), ( C 9- C 10), C 10- C 11, ( C 11- N 16), ( O 6), C 9, O 21 82 0.21 O 6- C 7, ( C 7- O 21), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), ( C 10- C 11), C 11- C 12, C 11- C 12, ( C 12- C 13), ( C 12- H 15), ( O 6), C 10, O 21 83 0.20 ( C 11- C 12), C 11- N 16, ( N 16- H 18), C 12 84 0.19 ( C 9- C 10), C 10- C 11, ( C 11- N 16), N 16 85 0.18 ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), ( C 10- C 11), C 11- C 12, C 11- C 12, ( C 12- C 13), ( C 12- H 15), H 15 86 0.18 ( C 11- C 12), C 12- C 13, ( C 13- H 14), C 11 87 0.13 O 6- C 7, ( C 7- O 21), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), ( C 10- C 11), C 11- C 12, C 11- N 16, ( C 12- C 13), ( N 16- H 17), ( O 6), C 10, O 21 others 0.34 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0278 1.0992 0.0000 0.0000 0.0000 0.9784 0.0000 0.0000 0.0000 c --- 1.0616 0.0000 0.0000 0.0000 0.5783 0.0000 0.0000 0.0000 i --- 0.0375 0.0000 0.0000 0.0000 0.4001 0.0000 0.0000 0.0000 2. C t 1.0992 0.0144 0.9723 0.9571 0.9571 0.0000 0.0000 0.0000 0.0000 c 1.0616 --- 0.7747 0.7603 0.7605 0.0000 0.0000 0.0000 0.0000 i 0.0375 --- 0.1976 0.1968 0.1966 0.0000 0.0000 0.0000 0.0000 3. H t 0.0000 0.9723 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7747 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1976 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.9571 0.0000 0.0226 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7603 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1968 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.9571 0.0000 0.0000 0.0226 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7605 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1966 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. O t 0.9784 0.0000 0.0000 0.0000 0.0000 1.8681 1.1009 0.0000 0.0000 c 0.5783 0.0000 0.0000 0.0000 0.0000 --- 0.5849 0.0000 0.0000 i 0.4001 0.0000 0.0000 0.0000 0.0000 --- 0.5160 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.1009 0.0216 0.9466 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.5849 --- 0.8806 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.5160 --- 0.0660 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9466 0.1193 1.4291 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8806 --- 1.3197 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0660 --- 0.1094 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4291 0.0557 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3197 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1094 --- 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5101 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4450 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0650 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4388 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3361 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1027 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9678 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7437 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2241 21. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9309 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1435 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7874 0.0000 0.0000 22. H t 0.9473 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7636 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.9473 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 1.4388 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.3361 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1027 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 1.5101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4450 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. C t 0.0977 1.3799 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.2989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0810 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 1.3799 0.0458 1.3774 0.0000 0.0000 0.0000 1.1734 0.0000 0.0000 c 1.2989 --- 1.2979 0.0000 0.0000 0.0000 0.8438 0.0000 0.0000 i 0.0810 --- 0.0795 0.0000 0.0000 0.0000 0.3296 0.0000 0.0000 12. C t 0.0000 1.3774 0.1012 1.5104 0.0000 0.9629 0.0000 0.0000 0.0000 c 0.0000 1.2979 --- 1.4443 0.0000 0.7652 0.0000 0.0000 0.0000 i 0.0000 0.0795 --- 0.0661 0.0000 0.1977 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 1.5104 0.0497 0.9689 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4443 --- 0.7512 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0661 --- 0.2177 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.9689 0.0196 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7512 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2177 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.9629 0.0000 0.0000 0.0197 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7652 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1977 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. N t 0.0000 1.1734 0.0000 0.0000 0.0000 0.0000 0.8410 0.9861 0.9877 c 0.0000 0.8438 0.0000 0.0000 0.0000 0.0000 --- 0.6089 0.6096 i 0.0000 0.3296 0.0000 0.0000 0.0000 0.0000 --- 0.3772 0.3782 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9861 0.0099 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6089 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3772 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9877 0.0000 0.0094 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6096 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3782 0.0000 --- 19. H t 0.9649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 23 ---- ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.9473 0.9473 c 0.0000 0.0000 0.0000 0.7636 0.7634 i 0.0000 0.0000 0.0000 0.1837 0.1839 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 3. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 6. O t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 1.9309 0.0000 0.0000 c 0.0000 0.0000 1.1435 0.0000 0.0000 i 0.0000 0.0000 0.7874 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 0.0000 0.9678 0.0000 0.0000 0.0000 c 0.0000 0.7437 0.0000 0.0000 0.0000 i 0.0000 0.2241 0.0000 0.0000 0.0000 10. C t 0.9649 0.0000 0.0000 0.0000 0.0000 c 0.7659 0.0000 0.0000 0.0000 0.0000 i 0.1990 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 16. N t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0210 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0155 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 21. O t 0.0000 0.0000 2.0459 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0301 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0301 c 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9722 3.1669 0.8052 8.0000 2. C 3.9856 3.3572 0.6284 8.0000 3. H 0.9723 0.7747 0.1976 1.9786 4. H 0.9571 0.7603 0.1968 1.9593 5. H 0.9571 0.7605 0.1966 1.9594 6. O 2.0793 1.1631 0.9161 7.8948 7. C 3.9784 2.6090 1.3694 8.0000 8. C 3.8145 3.5364 0.2781 7.8675 9. C 3.9069 3.5084 0.3985 7.9252 10. C 3.8548 3.5098 0.3450 7.9050 11. C 3.9306 3.4405 0.4901 7.9529 12. C 3.8506 3.5074 0.3433 7.9037 13. C 3.9181 3.5316 0.3864 7.9356 14. H 0.9689 0.7512 0.2177 1.9770 15. H 0.9629 0.7652 0.1977 1.9651 16. N 3.1472 2.0622 1.0850 7.9765 17. H 0.9861 0.6089 0.3772 1.9921 18. H 0.9877 0.6096 0.3782 1.9943 19. H 0.9649 0.7659 0.1990 1.9717 20. H 0.9678 0.7437 0.2241 1.9666 21. O 1.9309 1.1435 0.7874 7.9535 22. H 0.9473 0.7636 0.1837 1.9548 23. H 0.9473 0.7634 0.1839 1.9548 $NRTSTR STR ! Wgt=7.46%; rhoNL=2.02904; D(0)=0.07215 LONE 6 2 16 1 21 2 END BOND S 1 2 S 1 6 S 1 22 S 1 23 S 2 3 S 2 4 S 2 5 S 6 7 S 7 8 D 7 21 D 8 9 S 8 13 S 9 10 S 9 20 D 10 11 S 10 19 S 11 12 S 11 16 D 12 13 S 12 15 S 13 14 S 16 17 S 16 18 END END STR ! Wgt=7.42%; rhoNL=2.01818; D(0)=0.07195 LONE 6 2 16 1 21 2 END BOND S 1 2 S 1 6 S 1 22 S 1 23 S 2 3 S 2 4 S 2 5 S 6 7 S 7 8 D 7 21 S 8 9 D 8 13 D 9 10 S 9 20 S 10 11 S 10 19 D 11 12 S 11 16 S 12 13 S 12 15 S 13 14 S 16 17 S 16 18 END END STR ! Wgt=7.33%; rhoNL=2.36070; D(0)=0.07782 LONE 6 1 16 1 21 3 END BOND S 1 2 S 1 6 S 1 22 S 1 23 S 2 3 S 2 4 S 2 5 D 6 7 S 7 8 S 7 21 D 8 9 S 8 13 S 9 10 S 9 20 D 10 11 S 10 19 S 11 12 S 11 16 D 12 13 S 12 15 S 13 14 S 16 17 S 16 18 END END STR ! Wgt=7.29%; rhoNL=2.34985; D(0)=0.07764 LONE 6 1 16 1 21 3 END BOND S 1 2 S 1 6 S 1 22 S 1 23 S 2 3 S 2 4 S 2 5 D 6 7 S 7 8 S 7 21 S 8 9 D 8 13 D 9 10 S 9 20 S 10 11 S 10 19 D 11 12 S 11 16 S 12 13 S 12 15 S 13 14 S 16 17 S 16 18 END END STR ! Wgt=4.16%; rhoNL=2.34038; D(0)=0.07748 LONE 6 2 8 1 21 2 END BOND S 1 2 S 1 6 S 1 22 S 1 23 S 2 3 S 2 4 S 2 5 S 6 7 S 7 8 D 7 21 S 8 9 S 8 13 D 9 10 S 9 20 S 10 11 S 10 19 S 11 12 D 11 16 D 12 13 S 12 15 S 13 14 S 16 17 S 16 18 END END STR ! Wgt=3.85%; rhoNL=2.55205; D(0)=0.08091 LONE 6 3 16 1 21 1 END BOND S 1 2 S 1 6 S 1 22 S 1 23 S 2 3 S 2 4 S 2 5 S 7 8 T 7 21 D 8 9 S 8 13 S 9 10 S 9 20 D 10 11 S 10 19 S 11 12 S 11 16 D 12 13 S 12 15 S 13 14 S 16 17 S 16 18 END END STR ! Wgt=3.82%; rhoNL=2.54119; D(0)=0.08074 LONE 6 3 16 1 21 1 END BOND S 1 2 S 1 6 S 1 22 S 1 23 S 2 3 S 2 4 S 2 5 S 7 8 T 7 21 S 8 9 D 8 13 D 9 10 S 9 20 S 10 11 S 10 19 D 11 12 S 11 16 S 12 13 S 12 15 S 13 14 S 16 17 S 16 18 END END STR ! Wgt=3.16%; rhoNL=2.92433; D(0)=0.08661 LONE 6 2 8 1 16 1 21 1 END BOND S 1 2 S 1 6 S 1 22 S 1 23 S 2 3 S 2 4 S 2 5 S 6 7 T 7 21 D 8 9 S 8 13 S 9 10 S 9 20 D 10 11 S 10 19 S 11 12 S 11 16 D 12 13 S 12 15 S 13 14 S 16 17 S 16 18 END END STR ! Wgt=3.12%; rhoNL=2.91347; D(0)=0.08645 LONE 6 2 8 1 16 1 21 1 END BOND S 1 2 S 1 6 S 1 22 S 1 23 S 2 3 S 2 4 S 2 5 S 6 7 T 7 21 S 8 9 D 8 13 D 9 10 S 9 20 S 10 11 S 10 19 D 11 12 S 11 16 S 12 13 S 12 15 S 13 14 S 16 17 S 16 18 END END STR ! Wgt=1.96%; rhoNL=4.46455; D(0)=0.10701 LONE 6 3 14 1 16 1 21 1 END BOND S 1 2 S 1 6 S 1 22 S 1 23 S 2 3 S 2 4 S 2 5 S 7 8 T 7 21 T 8 13 D 9 10 S 9 20 S 10 11 S 10 19 D 11 12 S 11 16 S 12 13 S 12 15 S 16 17 S 16 18 END END STR ! Wgt=1.74%; rhoNL=3.43032; D(0)=0.09380 LONE 6 2 12 1 15 1 21 2 END BOND S 1 2 S 1 6 S 1 22 S 1 23 S 2 3 S 2 4 S 2 5 S 6 7 S 7 8 D 7 21 S 8 9 S 8 13 D 9 10 S 9 20 S 10 11 S 10 19 S 11 12 D 11 16 D 12 13 S 13 14 S 16 17 S 16 18 END END STR ! Wgt=1.68%; rhoNL=3.43026; D(0)=0.09380 LONE 6 2 10 1 19 1 21 2 END BOND S 1 2 S 1 6 S 1 22 S 1 23 S 2 3 S 2 4 S 2 5 S 6 7 S 7 8 D 7 21 S 8 9 S 8 13 D 9 10 S 9 20 S 10 11 S 11 12 D 11 16 D 12 13 S 12 15 S 13 14 S 16 17 S 16 18 END END STR ! Wgt=1.53%; rhoNL=4.31627; D(0)=0.10521 LONE 6 2 10 2 11 1 21 2 END BOND S 1 2 S 1 6 S 1 22 S 1 23 S 2 3 S 2 4 S 2 5 S 6 7 S 7 8 D 7 21 D 8 9 S 8 13 S 9 20 S 10 19 S 11 12 D 11 16 D 12 13 S 12 15 S 13 14 S 16 17 S 16 18 END END STR ! Wgt=1.51%; rhoNL=4.51153; D(0)=0.10757 LONE 6 1 9 1 16 1 21 3 END BOND S 1 2 S 1 6 S 1 22 S 1 23 S 2 3 S 2 4 S 2 5 S 6 7 D 7 8 S 7 21 D 8 13 D 9 10 S 9 20 S 10 11 S 10 19 D 11 12 S 11 16 S 12 13 S 12 15 S 13 14 S 16 17 S 16 18 END END STR ! Wgt=1.41%; rhoNL=3.93323; D(0)=0.10044 LONE 1 1 6 3 16 1 21 1 END BOND S 1 2 S 1 22 S 1 23 S 2 3 S 2 4 S 2 5 S 6 7 T 7 21 D 8 9 S 8 13 S 9 10 S 9 20 D 10 11 S 10 19 S 11 12 S 11 16 D 12 13 S 12 15 S 13 14 S 16 17 S 16 18 END END STR ! Wgt=1.37%; rhoNL=3.92237; D(0)=0.10030 LONE 1 1 6 3 16 1 21 1 END BOND S 1 2 S 1 22 S 1 23 S 2 3 S 2 4 S 2 5 S 6 7 T 7 21 S 8 9 D 8 13 D 9 10 S 9 20 S 10 11 S 10 19 D 11 12 S 11 16 S 12 13 S 12 15 S 13 14 S 16 17 S 16 18 END END STR ! Wgt=1.35%; rhoNL=4.30731; D(0)=0.10510 LONE 6 2 11 1 12 2 21 2 END BOND S 1 2 S 1 6 S 1 22 S 1 23 S 2 3 S 2 4 S 2 5 S 6 7 S 7 8 D 7 21 S 8 9 D 8 13 D 9 10 S 9 20 S 10 11 S 10 19 D 11 16 S 12 15 S 13 14 S 16 17 S 16 18 END END STR ! Wgt=1.21%; rhoNL=3.39836; D(0)=0.09336 LONE 6 2 13 1 16 1 21 2 END BOND S 1 2 S 1 6 S 1 22 S 1 23 S 2 3 S 2 4 S 2 5 S 6 7 D 7 8 S 7 21 S 8 9 S 8 13 D 9 10 S 9 20 S 10 11 S 10 19 D 11 12 S 11 16 S 12 13 S 12 15 S 13 14 S 16 17 S 16 18 END END STR ! Wgt=1.11%; rhoNL=3.41102; D(0)=0.09353 LONE 6 2 9 1 16 1 21 2 END BOND S 1 2 S 1 6 S 1 22 S 1 23 S 2 3 S 2 4 S 2 5 S 6 7 D 7 8 S 7 21 S 8 9 S 8 13 S 9 10 S 9 20 D 10 11 S 10 19 S 11 12 S 11 16 D 12 13 S 12 15 S 13 14 S 16 17 S 16 18 END END STR ! Wgt=1.08%; rhoNL=3.71869; D(0)=0.09766 LONE 6 1 13 1 16 1 21 3 END BOND S 1 2 S 1 6 S 1 22 S 1 23 S 2 3 S 2 4 S 2 5 S 6 7 D 7 8 S 7 21 S 8 9 S 8 13 D 9 10 S 9 20 S 10 11 S 10 19 D 11 12 S 11 16 S 12 13 S 12 15 S 13 14 S 16 17 S 16 18 END END STR ! Wgt=1.06%; rhoNL=2.43148; D(0)=0.07898 LONE 6 2 12 1 21 2 END BOND S 1 2 S 1 6 S 1 22 S 1 23 S 2 3 S 2 4 S 2 5 S 6 7 S 7 8 D 7 21 S 8 9 D 8 13 D 9 10 S 9 20 S 10 11 S 10 19 S 11 12 D 11 16 S 12 13 S 12 15 S 13 14 S 16 17 S 16 18 END END $END NBO analysis completed in 189.00 CPU seconds (190 wall seconds) Maximum scratch memory used by NBO was 56287792 words (429.44 MB) Maximum scratch memory used by G16NBO was 239368 words (1.83 MB) Opening RunExU unformatted file "/scratch/webmo-13362/611585/Gau-27101.EUF" Read unf file /scratch/webmo-13362/611585/Gau-27101.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C9H11O2N benzocaine NAtoms= 23 NBasis= 390 NBsUse= 390 ICharg= 0 Multip= 1 NE= 88 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 23 LenBuf= 4000 NRI=1 N= 23 Recovered energy= -554.980892983 dipole= 0.900256625162 -0.989257671739 0.337358014588 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-311+G(2d,p)\C9H11N1O2\BESSELMAN\11-Ma y-2021\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=C onnectivity\\C9H11O2N benzocaine\\0,1\C\C,1,1.513428696\H,2,1.09241686 9,1,109.654715\H,2,1.091625604,1,111.0773647,3,119.5950244,0\H,2,1.091 641884,1,111.0828976,3,-119.5966488,0\O,1,1.444715133,2,107.6921299,3, -179.9961732,0\C,6,1.353926597,1,115.9258398,2,179.8989605,0\C,7,1.479 788095,6,112.7109589,1,-179.9359662,0\C,8,1.398475133,7,118.4835418,6, 179.9143621,0\C,9,1.381747712,8,120.975922,7,179.9152169,0\C,10,1.4032 47156,9,120.4766508,8,-0.08099155,0\C,11,1.402547703,10,118.6037025,9, 0.15178706,0\C,8,1.398622966,9,118.5580599,10,-0.00788085,0\H,13,1.081 51535,8,119.4955315,9,179.946604,0\H,12,1.084637572,13,119.9042012,8,- 179.7515302,0\N,11,1.387687483,10,120.6506935,9,177.4319585,0\H,16,1.0 08695582,11,116.3874709,10,159.8083886,0\H,16,1.008724794,11,116.34475 3,10,22.80441987,0\H,10,1.084622962,11,119.5314904,12,-179.6758429,0\H ,9,1.082461541,10,120.4721947,11,179.8469185,0\O,7,1.211938072,8,124.5 615834,9,-0.07841423,0\H,1,1.091406667,2,112.0164777,3,60.54942897,0\H ,1,1.091377078,2,112.0163692,3,-60.54614551,0\\Version=ES64L-G16RevC.0 1\State=1-A\HF=-554.980893\RMSD=7.444e-09\Dipole=-1.2773616,-0.3418393 ,0.392933\Quadrupole=5.6366093,-6.9195048,1.2828955,3.2428158,8.499206 2,1.2136988\PG=C01 [X(C9H11N1O2)]\\@ The archive entry for this job was punched. The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 59 minutes 16.7 seconds. Elapsed time: 0 days 0 hours 5 minutes 12.9 seconds. File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue May 11 18:30:47 2021.