Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/384983/Gau-123676.inp" -scrdir="/scratch/webmo-1704971/384983/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 123677. 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 12-May-2026 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------------------- C7H9ON 4-aminoanisole --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 8 A8 3 D7 0 N 6 B10 7 A9 8 D8 0 H 11 B11 6 A10 7 D9 0 H 11 B12 6 A11 7 D10 0 H 5 B13 6 A12 7 D11 0 H 4 B14 5 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.41661 B2 1.37184 B3 1.3919 B4 1.39456 B5 1.39278 B6 1.40073 B7 1.38394 B8 1.08306 B9 1.08492 B10 1.40785 B11 1.01067 B12 1.01071 B13 1.08495 B14 1.08117 B15 1.08829 B16 1.0952 B17 1.09515 A1 117.96589 A2 124.94047 A3 120.08917 A4 121.32565 A5 117.97373 A6 121.01572 A7 120.6675 A8 119.39049 A9 120.70481 A10 114.05053 A11 114.02103 A12 119.64425 A13 118.81317 A14 106.04156 A15 111.5124 A16 111.50067 D1 0.41515 D2 179.91221 D3 -0.01777 D4 0.13052 D5 -0.19804 D6 -179.86443 D7 -179.55802 D8 -176.89036 D9 -156.58013 D10 -28.52457 D11 -179.58242 D12 179.91113 D13 179.75292 D14 -61.46147 D15 60.95351 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.416607 3 6 0 1.211643 0.000000 2.059924 4 6 0 2.450786 0.008267 1.426015 5 6 0 3.622777 0.009262 2.181821 6 6 0 3.586531 0.002471 3.574117 7 6 0 2.332806 -0.008253 4.198689 8 6 0 1.165629 -0.007889 3.455062 9 1 0 0.199177 -0.014010 3.943887 10 1 0 2.273968 -0.021745 5.281925 11 7 0 4.769263 -0.063622 4.334915 12 1 0 5.581545 0.314375 3.867184 13 1 0 4.683827 0.327291 5.263039 14 1 0 4.579365 0.010739 1.669915 15 1 0 2.526269 0.015183 0.347506 16 1 0 -1.045899 -0.004510 -0.300731 17 1 0 0.486781 0.895103 -0.401612 18 1 0 0.494714 -0.890782 -0.401384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416607 0.000000 3 C 2.389847 1.371836 0.000000 4 C 2.835479 2.450818 1.391900 0.000000 5 C 4.229060 3.702722 2.414232 1.394563 0.000000 6 C 5.063351 4.185458 2.816536 2.429874 1.392784 7 C 4.803233 3.630707 2.414827 2.775232 2.394178 8 C 3.646396 2.348201 1.395919 2.401858 2.767493 9 H 3.948938 2.535155 2.138831 3.377857 3.850514 10 H 5.750664 4.484649 3.392682 3.860078 3.380960 11 N 6.445262 5.591640 4.223303 3.720510 2.440400 12 H 6.797616 6.103917 4.739311 3.981790 2.601982 13 H 7.053009 6.069629 4.735307 4.450955 3.274275 14 H 4.874353 4.586378 3.390247 2.142508 1.084947 15 H 2.550103 2.743217 2.158900 1.081170 2.137073 16 H 1.088285 2.010765 3.266375 3.899824 5.287702 17 H 1.095197 2.084247 2.717682 2.825600 4.158523 18 H 1.095145 2.084065 2.713949 2.823809 4.155455 6 7 8 9 10 6 C 0.000000 7 C 1.400726 0.000000 8 C 2.423850 1.383938 0.000000 9 H 3.407516 2.148797 1.083058 0.000000 10 H 2.154070 1.084916 2.136828 2.468838 0.000000 11 N 1.407849 2.440890 3.709909 4.587052 2.669285 12 H 2.040405 3.281507 4.446798 5.392921 3.613106 13 H 2.040105 2.602447 3.969742 4.687082 2.435078 14 H 2.147504 3.382616 3.852362 4.935343 4.285152 15 H 3.396371 3.856111 3.392459 4.283709 4.941003 16 H 6.039362 5.626761 4.358537 4.423470 6.495218 17 H 5.119732 5.038515 4.018726 4.448883 6.028037 18 H 5.114864 5.031711 4.012705 4.442685 6.018386 11 12 13 14 15 11 N 0.000000 12 H 1.010671 0.000000 13 H 1.010706 1.659661 0.000000 14 H 2.672792 2.434040 3.608554 0.000000 15 H 4.575660 4.670371 5.377261 2.442128 0.000000 16 H 7.436990 7.835574 7.993459 5.960476 3.630562 17 H 6.457050 6.672067 7.072897 4.671463 2.344130 18 H 6.433389 6.748995 7.149690 4.667697 2.347088 16 17 18 16 H 0.000000 17 H 1.780053 0.000000 18 H 1.780196 1.785902 0.000000 Stoichiometry C7H9NO Framework group C1[X(C7H9NO)] Deg. of freedom 48 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 3.203249 -0.498006 0.002735 2 8 0 2.283037 0.579007 0.008170 3 6 0 0.943958 0.281077 0.001835 4 6 0 0.413617 -1.005824 -0.001333 5 6 0 -0.968390 -1.192483 -0.005954 6 6 0 -1.845231 -0.110358 -0.007139 7 6 0 -1.297732 1.178935 -0.006358 8 6 0 0.072700 1.371716 -0.000367 9 1 0 0.489957 2.371168 0.002410 10 1 0 -1.956615 2.040815 -0.015266 11 7 0 -3.238444 -0.299686 -0.078904 12 1 0 -3.553319 -1.185799 0.291384 13 1 0 -3.777573 0.458455 0.316177 14 1 0 -1.363140 -2.203041 -0.013391 15 1 0 1.056796 -1.874872 0.000896 16 1 0 4.193790 -0.047241 0.004670 17 1 0 3.091328 -1.126368 0.892730 18 1 0 3.090563 -1.117710 -0.893151 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8908046 0.9877555 0.8268191 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+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 **** 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.6293480000D+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 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 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 **** There are 315 symmetry adapted cartesian basis functions of A symmetry. There are 297 symmetry adapted basis functions of A symmetry. 297 basis functions, 450 primitive gaussians, 315 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.3099978132 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 297 RedAO= T EigKep= 1.85D-06 NBF= 297 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 297 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) = -402.251306584 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14851 -14.31743 -10.22228 -10.22096 -10.20633 Alpha occ. eigenvalues -- -10.17056 -10.16887 -10.16837 -10.16715 -1.06179 Alpha occ. eigenvalues -- -0.91840 -0.84002 -0.75297 -0.74124 -0.68882 Alpha occ. eigenvalues -- -0.62034 -0.59137 -0.53768 -0.51827 -0.50420 Alpha occ. eigenvalues -- -0.46796 -0.46174 -0.44860 -0.42535 -0.41047 Alpha occ. eigenvalues -- -0.39986 -0.38587 -0.36093 -0.34632 -0.32935 Alpha occ. eigenvalues -- -0.28507 -0.25548 -0.19579 Alpha virt. eigenvalues -- -0.01450 -0.00206 0.00664 0.01381 0.02123 Alpha virt. eigenvalues -- 0.02978 0.03512 0.04849 0.04962 0.06479 Alpha virt. eigenvalues -- 0.07444 0.07805 0.08542 0.08852 0.10476 Alpha virt. eigenvalues -- 0.10545 0.11638 0.12569 0.13569 0.13818 Alpha virt. eigenvalues -- 0.14216 0.14700 0.15470 0.15785 0.16239 Alpha virt. eigenvalues -- 0.16926 0.17253 0.18619 0.19117 0.19486 Alpha virt. eigenvalues -- 0.20269 0.20769 0.21022 0.21154 0.21695 Alpha virt. eigenvalues -- 0.22403 0.22600 0.22876 0.23813 0.24481 Alpha virt. eigenvalues -- 0.24979 0.26011 0.27393 0.27975 0.28752 Alpha virt. eigenvalues -- 0.29069 0.29358 0.29501 0.33505 0.33765 Alpha virt. eigenvalues -- 0.34575 0.35727 0.37161 0.38301 0.40189 Alpha virt. eigenvalues -- 0.42650 0.46945 0.48199 0.50431 0.50715 Alpha virt. eigenvalues -- 0.51945 0.52823 0.53095 0.53535 0.53654 Alpha virt. eigenvalues -- 0.55273 0.56177 0.57309 0.58708 0.59128 Alpha virt. eigenvalues -- 0.60111 0.60462 0.62166 0.63749 0.64303 Alpha virt. eigenvalues -- 0.65460 0.65639 0.67096 0.68100 0.68986 Alpha virt. eigenvalues -- 0.70309 0.70645 0.72593 0.73250 0.75251 Alpha virt. eigenvalues -- 0.76003 0.76280 0.77640 0.79272 0.80897 Alpha virt. eigenvalues -- 0.82524 0.82715 0.82990 0.83405 0.84459 Alpha virt. eigenvalues -- 0.85209 0.85807 0.87046 0.88052 0.88606 Alpha virt. eigenvalues -- 0.90143 0.92168 0.98128 0.99815 1.00991 Alpha virt. eigenvalues -- 1.04463 1.05907 1.09225 1.12806 1.14929 Alpha virt. eigenvalues -- 1.15393 1.16985 1.17586 1.18453 1.21995 Alpha virt. eigenvalues -- 1.23105 1.24970 1.27699 1.29548 1.31055 Alpha virt. eigenvalues -- 1.32501 1.34683 1.35568 1.36936 1.37566 Alpha virt. eigenvalues -- 1.39516 1.42592 1.43736 1.44295 1.46638 Alpha virt. eigenvalues -- 1.49347 1.52496 1.55192 1.56035 1.58654 Alpha virt. eigenvalues -- 1.62158 1.64599 1.65925 1.69070 1.70105 Alpha virt. eigenvalues -- 1.74114 1.75573 1.78709 1.80412 1.83704 Alpha virt. eigenvalues -- 1.86728 1.88588 1.90258 1.92752 1.94623 Alpha virt. eigenvalues -- 1.99006 2.01742 2.03965 2.14272 2.16361 Alpha virt. eigenvalues -- 2.17355 2.20771 2.22906 2.25117 2.28150 Alpha virt. eigenvalues -- 2.31582 2.33045 2.37190 2.39729 2.39918 Alpha virt. eigenvalues -- 2.49648 2.50009 2.54858 2.60206 2.60511 Alpha virt. eigenvalues -- 2.63108 2.64492 2.65011 2.66889 2.72681 Alpha virt. eigenvalues -- 2.75304 2.77068 2.78016 2.79758 2.81837 Alpha virt. eigenvalues -- 2.82957 2.85561 2.87268 2.90619 2.94177 Alpha virt. eigenvalues -- 2.97469 3.03281 3.05708 3.10117 3.10510 Alpha virt. eigenvalues -- 3.11736 3.12638 3.15634 3.19303 3.20537 Alpha virt. eigenvalues -- 3.27907 3.28241 3.30483 3.31877 3.32432 Alpha virt. eigenvalues -- 3.34514 3.35401 3.37911 3.41793 3.42350 Alpha virt. eigenvalues -- 3.43483 3.46735 3.48232 3.50190 3.53414 Alpha virt. eigenvalues -- 3.58089 3.59174 3.60778 3.61134 3.62230 Alpha virt. eigenvalues -- 3.63746 3.67164 3.68144 3.75668 3.78344 Alpha virt. eigenvalues -- 3.78550 3.82753 3.82889 3.88708 3.92922 Alpha virt. eigenvalues -- 3.95535 3.96412 3.96865 4.00203 4.04878 Alpha virt. eigenvalues -- 4.06838 4.13647 4.17080 4.24979 4.33865 Alpha virt. eigenvalues -- 4.54176 4.55979 4.75806 4.82495 4.86097 Alpha virt. eigenvalues -- 5.00438 5.02789 5.04492 5.10254 5.10978 Alpha virt. eigenvalues -- 5.27580 5.36138 5.36857 5.51366 5.90093 Alpha virt. eigenvalues -- 6.99247 7.04523 7.09046 7.45355 7.52360 Alpha virt. eigenvalues -- 23.67821 23.99813 24.01706 24.03356 24.11584 Alpha virt. eigenvalues -- 24.14448 24.16839 35.71499 50.05710 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14851 -14.31743 -10.22228 -10.22096 -10.20633 1 1 C 1S 0.00002 0.00000 -0.00291 0.56304 0.00001 2 2S -0.00010 -0.00000 -0.00233 0.46305 0.00001 3 2PX 0.00007 0.00000 -0.00005 -0.00055 -0.00000 4 2PY -0.00004 -0.00000 -0.00011 0.00065 -0.00000 5 2PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 6 3S -0.00014 0.00003 -0.00081 0.02043 -0.00003 7 3PX -0.00095 -0.00001 0.00069 0.00012 0.00005 8 3PY 0.00085 0.00002 0.00034 -0.00042 -0.00004 9 3PZ 0.00001 0.00000 -0.00000 -0.00000 -0.00000 10 4S 0.00991 -0.00030 0.00134 -0.01368 -0.00027 11 4PX -0.00417 0.00007 -0.00088 0.00344 -0.00029 12 4PY 0.00279 0.00002 0.00089 -0.00244 -0.00006 13 4PZ 0.00003 -0.00004 0.00001 -0.00002 0.00003 14 5S -0.00099 0.00324 0.01579 -0.00815 0.00384 15 5PX 0.00004 -0.00085 -0.00470 0.00212 -0.00117 16 5PY -0.00090 0.00044 0.00175 -0.00061 0.00027 17 5PZ -0.00001 0.00004 0.00001 0.00000 -0.00003 18 6D 0 -0.00003 0.00000 0.00009 -0.00004 0.00002 19 6D+1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 20 6D-1 0.00000 0.00000 -0.00000 0.00000 -0.00000 21 6D+2 -0.00004 -0.00000 -0.00009 0.00004 -0.00002 22 6D-2 -0.00004 0.00000 0.00007 -0.00002 0.00001 23 7D 0 -0.00028 -0.00002 -0.00106 0.00087 -0.00004 24 7D+1 -0.00001 0.00000 0.00001 0.00000 0.00000 25 7D-1 -0.00001 0.00001 0.00001 -0.00000 -0.00000 26 7D+2 0.00019 -0.00001 0.00074 -0.00052 0.00006 27 7D-2 -0.00111 -0.00003 0.00019 0.00096 -0.00005 28 2 O 1S 0.55134 -0.00000 -0.00004 -0.00003 0.00000 29 2S 0.46957 0.00000 -0.00013 -0.00010 0.00000 30 2PX -0.00037 0.00000 -0.00016 0.00010 -0.00002 31 2PY -0.00126 -0.00000 -0.00004 -0.00008 -0.00001 32 2PZ -0.00001 -0.00000 -0.00000 -0.00000 0.00000 33 3S 0.01561 -0.00005 0.00131 0.00091 -0.00001 34 3PX -0.00038 -0.00000 -0.00032 0.00021 0.00008 35 3PY 0.00011 0.00001 -0.00001 -0.00034 0.00005 36 3PZ -0.00000 0.00001 -0.00000 0.00000 -0.00000 37 4S -0.02287 0.00022 -0.00231 -0.00024 -0.00011 38 4PX 0.00382 -0.00027 0.00167 -0.00177 0.00030 39 4PY 0.00493 -0.00007 0.00025 0.00215 -0.00002 40 4PZ 0.00005 -0.00002 0.00001 -0.00000 0.00003 41 5S -0.01117 0.00141 0.00714 0.00988 0.00245 42 5PX 0.00063 -0.00005 -0.00569 0.00483 -0.00130 43 5PY 0.00324 -0.00033 -0.00125 -0.00694 -0.00057 44 5PZ 0.00000 0.00010 -0.00003 -0.00001 -0.00010 45 6D 0 -0.00029 0.00001 -0.00014 -0.00016 -0.00001 46 6D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00000 48 6D+2 0.00010 -0.00001 0.00026 -0.00008 0.00001 49 6D-2 -0.00006 -0.00001 0.00013 -0.00028 0.00001 50 7D 0 0.00101 -0.00004 0.00066 0.00068 0.00007 51 7D+1 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 52 7D-1 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 53 7D+2 -0.00025 0.00005 -0.00116 0.00035 -0.00011 54 7D-2 0.00015 0.00003 -0.00050 0.00119 -0.00006 55 3 C 1S 0.00003 -0.00000 0.56297 0.00290 0.00049 56 2S -0.00012 0.00000 0.46302 0.00246 0.00056 57 2PX 0.00003 0.00006 0.00110 0.00004 -0.00012 58 2PY -0.00000 0.00001 0.00022 -0.00004 -0.00001 59 2PZ 0.00000 -0.00000 0.00001 -0.00000 0.00000 60 3S 0.00028 -0.00013 0.02321 -0.00088 -0.00172 61 3PX 0.00123 -0.00030 -0.00179 -0.00048 0.00121 62 3PY 0.00034 -0.00004 -0.00048 0.00005 0.00018 63 3PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 64 4S 0.00937 -0.00116 -0.00712 0.00087 -0.00497 65 4PX 0.01700 -0.00053 0.00048 0.00011 -0.00151 66 4PY 0.00700 -0.00004 -0.00094 -0.00781 -0.00029 67 4PZ 0.00008 0.00014 -0.00001 -0.00001 0.00001 68 5S -0.03339 0.01163 0.00493 -0.00777 0.03192 69 5PX 0.01314 -0.00838 -0.02588 -0.00317 -0.00754 70 5PY -0.00758 0.00256 0.04151 0.01834 0.00972 71 5PZ 0.00011 -0.00060 0.00006 -0.00003 0.00038 72 6D 0 0.00003 -0.00002 -0.00111 0.00012 0.00003 73 6D+1 0.00000 0.00001 0.00001 -0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 75 6D+2 0.00014 0.00004 0.00014 -0.00011 0.00008 76 6D-2 0.00012 0.00001 0.00004 0.00008 0.00001 77 7D 0 -0.00123 0.00017 0.00048 -0.00075 0.00038 78 7D+1 0.00001 -0.00006 -0.00001 0.00000 -0.00001 79 7D-1 -0.00001 -0.00001 0.00000 0.00001 -0.00000 80 7D+2 -0.00029 0.00028 -0.00268 0.00011 0.00095 81 7D-2 -0.00157 0.00010 -0.00006 -0.00034 0.00046 82 4 C 1S -0.00000 -0.00000 0.00307 -0.00002 -0.00007 83 2S 0.00001 0.00001 0.00260 0.00001 0.00002 84 2PX -0.00000 -0.00008 0.00035 0.00009 -0.00024 85 2PY -0.00002 0.00009 0.00067 0.00001 0.00009 86 2PZ 0.00000 0.00001 0.00000 -0.00000 0.00000 87 3S -0.00004 0.00034 0.00070 0.00023 -0.00088 88 3PX 0.00002 0.00018 -0.00146 -0.00041 0.00173 89 3PY 0.00014 -0.00049 -0.00260 0.00000 -0.00068 90 3PZ -0.00000 -0.00004 -0.00001 0.00000 0.00000 91 4S 0.01176 -0.00520 0.00072 -0.01100 -0.00108 92 4PX -0.00767 0.00233 -0.00660 0.00055 0.00356 93 4PY 0.00605 -0.00063 -0.00193 -0.00352 -0.00118 94 4PZ -0.00002 -0.00020 -0.00002 -0.00000 -0.00002 95 5S 0.03349 -0.02085 0.03978 0.03288 0.02453 96 5PX -0.01376 0.00557 0.01746 0.00543 -0.00718 97 5PY 0.00178 0.00012 0.02037 0.00393 -0.00470 98 5PZ -0.00009 0.00047 0.00005 0.00004 -0.00027 99 6D 0 -0.00003 0.00003 0.00003 0.00002 0.00016 100 6D+1 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 101 6D-1 0.00000 0.00000 -0.00000 -0.00000 -0.00000 102 6D+2 0.00010 -0.00002 0.00009 -0.00001 -0.00008 103 6D-2 0.00008 0.00001 -0.00004 -0.00000 -0.00011 104 7D 0 0.00018 0.00003 0.00092 0.00042 -0.00095 105 7D+1 -0.00001 0.00009 0.00000 -0.00000 0.00001 106 7D-1 -0.00000 -0.00005 -0.00002 0.00000 0.00001 107 7D+2 -0.00161 -0.00011 0.00305 -0.00010 -0.00160 108 7D-2 -0.00142 0.00119 -0.00434 0.00014 0.00224 109 5 C 1S 0.00001 -0.00001 -0.00005 -0.00002 0.00415 110 2S -0.00005 0.00007 0.00002 0.00001 0.00351 111 2PX -0.00001 -0.00012 0.00017 0.00000 -0.00057 112 2PY 0.00007 -0.00004 0.00013 -0.00001 0.00052 113 2PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 114 3S 0.00080 -0.00119 -0.00089 -0.00039 0.00049 115 3PX 0.00062 0.00082 -0.00136 0.00000 0.00221 116 3PY -0.00032 -0.00020 -0.00104 0.00008 -0.00187 117 3PZ 0.00000 0.00002 -0.00001 -0.00000 -0.00001 118 4S -0.00995 0.01133 -0.00152 0.00723 0.00342 119 4PX -0.00314 0.00453 -0.00506 0.00103 0.00455 120 4PY -0.00279 0.00837 -0.00087 0.00344 0.00288 121 4PZ -0.00002 0.00047 -0.00001 0.00001 0.00011 122 5S -0.03676 0.02915 -0.02847 0.00943 -0.03280 123 5PX -0.00735 0.00776 0.01714 -0.00426 -0.01024 124 5PY -0.00366 0.00423 -0.01453 0.00216 0.00018 125 5PZ 0.00005 -0.00078 0.00008 -0.00005 0.00036 126 6D 0 -0.00002 0.00009 0.00015 0.00003 0.00006 127 6D+1 0.00000 -0.00001 -0.00000 0.00000 0.00000 128 6D-1 -0.00000 -0.00003 -0.00000 0.00000 -0.00001 129 6D+2 0.00007 0.00007 -0.00009 -0.00003 0.00006 130 6D-2 0.00003 -0.00000 0.00005 -0.00001 0.00006 131 7D 0 0.00025 -0.00068 -0.00095 -0.00033 0.00071 132 7D+1 -0.00000 0.00006 -0.00000 0.00000 0.00000 133 7D-1 -0.00000 0.00022 -0.00000 -0.00000 0.00005 134 7D+2 -0.00003 -0.00292 -0.00070 0.00010 -0.00031 135 7D-2 -0.00050 0.00174 -0.00238 0.00003 0.00558 136 6 C 1S -0.00000 0.00003 -0.00052 -0.00001 0.56292 137 2S 0.00001 -0.00011 -0.00027 -0.00001 0.46307 138 2PX -0.00003 -0.00034 0.00013 0.00000 -0.00083 139 2PY 0.00002 -0.00005 0.00002 -0.00002 -0.00009 140 2PZ -0.00000 -0.00002 0.00000 -0.00000 -0.00006 141 3S -0.00028 0.00174 -0.00170 0.00011 0.02301 142 3PX 0.00009 -0.00001 -0.00128 -0.00001 0.00200 143 3PY -0.00009 0.00000 -0.00013 0.00016 0.00015 144 3PZ 0.00000 0.00001 -0.00002 0.00000 -0.00004 145 4S 0.00176 -0.00244 -0.00464 -0.00290 -0.00741 146 4PX 0.00293 -0.02047 0.00028 -0.00242 -0.00631 147 4PY -0.00068 -0.00267 0.00086 0.00223 -0.00089 148 4PZ 0.00001 -0.00094 -0.00003 0.00000 -0.00032 149 5S 0.02125 -0.02224 0.02207 0.00202 -0.00084 150 5PX 0.00492 -0.01302 0.00429 -0.00189 0.00909 151 5PY 0.00361 -0.00220 -0.01959 0.00749 -0.00114 152 5PZ -0.00017 0.00172 -0.00020 0.00013 -0.00091 153 6D 0 -0.00000 -0.00003 0.00003 0.00000 -0.00109 154 6D+1 0.00000 0.00000 0.00000 -0.00000 0.00002 155 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 156 6D+2 0.00004 0.00030 0.00006 0.00001 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164 2S 0.88515 165 2PX 0.24066 166 2PY 0.23311 167 2PZ 0.18371 168 3S 0.77164 169 3PX 0.52385 170 3PY 0.50745 171 3PZ 0.44287 172 4S 0.39263 173 4PX 0.20970 174 4PY 0.18547 175 4PZ 0.36544 176 5S -0.11817 177 5PX 0.04042 178 5PY -0.03241 179 5PZ 0.03133 180 6D 0 0.00171 181 6D+1 0.00161 182 6D-1 0.00109 183 6D+2 0.00521 184 6D-2 0.00542 185 7D 0 0.00324 186 7D+1 0.01988 187 7D-1 0.01358 188 7D+2 0.01051 189 7D-2 0.02474 190 8 C 1S 1.10322 191 2S 0.88513 192 2PX 0.24335 193 2PY 0.23494 194 2PZ 0.17938 195 3S 0.77505 196 3PX 0.52902 197 3PY 0.50769 198 3PZ 0.43564 199 4S 0.39035 200 4PX 0.19436 201 4PY 0.22202 202 4PZ 0.35345 203 5S 0.12046 204 5PX -0.07599 205 5PY 0.06521 206 5PZ 0.02364 207 6D 0 0.00173 208 6D+1 0.00199 209 6D-1 0.00087 210 6D+2 0.00474 211 6D-2 0.00575 212 7D 0 0.00267 213 7D+1 0.02654 214 7D-1 0.00834 215 7D+2 0.00951 216 7D-2 0.01987 217 9 H 1S 0.27915 218 2S 0.52173 219 3S 0.08314 220 4PX 0.00566 221 4PY 0.01560 222 4PZ 0.00636 223 10 H 1S 0.28029 224 2S 0.52749 225 3S 0.09326 226 4PX 0.00837 227 4PY 0.01254 228 4PZ 0.00658 229 11 N 1S 1.09451 230 2S 0.89629 231 2PX 0.24223 232 2PY 0.24789 233 2PZ 0.32137 234 3S 0.85211 235 3PX 0.55799 236 3PY 0.54660 237 3PZ 0.68120 238 4S 0.67900 239 4PX 0.34241 240 4PY 0.31974 241 4PZ 0.59701 242 5S -0.02422 243 5PX 0.01202 244 5PY -0.00298 245 5PZ 0.10769 246 6D 0 0.00045 247 6D+1 0.00081 248 6D-1 0.00130 249 6D+2 0.00174 250 6D-2 0.00132 251 7D 0 0.00267 252 7D+1 0.01320 253 7D-1 0.00452 254 7D+2 0.00595 255 7D-2 0.00763 256 12 H 1S 0.27775 257 2S 0.42991 258 3S 0.03087 259 4PX 0.00919 260 4PY 0.01989 261 4PZ 0.01587 262 13 H 1S 0.27767 263 2S 0.42970 264 3S 0.03169 265 4PX 0.01281 266 4PY 0.01609 267 4PZ 0.01607 268 14 H 1S 0.28036 269 2S 0.52814 270 3S 0.09570 271 4PX 0.00509 272 4PY 0.01573 273 4PZ 0.00670 274 15 H 1S 0.28098 275 2S 0.52498 276 3S 0.08227 277 4PX 0.00872 278 4PY 0.01271 279 4PZ 0.00696 280 16 H 1S 0.28268 281 2S 0.49120 282 3S 0.07035 283 4PX 0.01288 284 4PY 0.00493 285 4PZ 0.00514 286 17 H 1S 0.28124 287 2S 0.49373 288 3S 0.07536 289 4PX 0.00373 290 4PY 0.00758 291 4PZ 0.01175 292 18 H 1S 0.28119 293 2S 0.49328 294 3S 0.07477 295 4PX 0.00373 296 4PY 0.00749 297 4PZ 0.01187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.864828 0.202853 -0.108513 -0.205600 0.014909 -0.021599 2 O 0.202853 8.441237 0.499667 0.039692 0.084915 -0.049283 3 C -0.108513 0.499667 6.089127 0.050865 -0.086961 -0.553214 4 C -0.205600 0.039692 0.050865 7.168162 -0.423295 0.215691 5 C 0.014909 0.084915 -0.086961 -0.423295 6.843446 0.093247 6 C -0.021599 -0.049283 -0.553214 0.215691 0.093247 5.453926 7 C 0.056748 0.039589 0.080473 -0.763860 0.502472 -0.032590 8 C 0.100927 -0.673987 -0.081760 -0.692143 -0.978599 0.546708 9 H -0.000523 0.004754 -0.054240 0.052517 -0.014084 0.033349 10 H 0.000105 -0.000483 0.034505 -0.009716 -0.005653 -0.126606 11 N 0.001735 0.000717 0.007590 0.051542 -0.100929 0.184050 12 H -0.000001 -0.000019 0.002176 0.000721 -0.049973 -0.013412 13 H 0.000004 -0.000015 0.003010 -0.010392 0.049111 -0.014482 14 H 0.000343 -0.000478 0.015381 0.005219 0.426677 -0.099545 15 H 0.002153 -0.008091 -0.136580 0.464717 -0.035229 0.047575 16 H 0.403738 -0.054486 0.028944 -0.019454 -0.004465 0.000286 17 H 0.418744 -0.033636 -0.056783 0.030288 0.023518 -0.000625 18 H 0.411475 -0.034613 -0.040752 0.037987 0.007008 0.002492 7 8 9 10 11 12 1 C 0.056748 0.100927 -0.000523 0.000105 0.001735 -0.000001 2 O 0.039589 -0.673987 0.004754 -0.000483 0.000717 -0.000019 3 C 0.080473 -0.081760 -0.054240 0.034505 0.007590 0.002176 4 C -0.763860 -0.692143 0.052517 -0.009716 0.051542 0.000721 5 C 0.502472 -0.978599 -0.014084 -0.005653 -0.100929 -0.049973 6 C -0.032590 0.546708 0.033349 -0.126606 0.184050 -0.013412 7 C 6.633549 -0.730996 -0.108876 0.447601 -0.075033 0.048390 8 C -0.730996 8.381878 0.432021 -0.004003 -0.003600 -0.007814 9 H -0.108876 0.432021 0.574850 -0.007033 -0.000886 0.000032 10 H 0.447601 -0.004003 -0.007033 0.601683 -0.008025 -0.000170 11 N -0.075033 -0.003600 -0.000886 -0.008025 6.738431 0.362373 12 H 0.048390 -0.007814 0.000032 -0.000170 0.362373 0.473456 13 H -0.041051 -0.005378 -0.000039 0.006666 0.362504 -0.039040 14 H 0.007781 -0.020673 0.000102 -0.000447 -0.008924 0.006809 15 H -0.008771 0.009007 -0.000419 0.000109 -0.001092 -0.000035 16 H -0.000127 0.014280 -0.000084 -0.000001 -0.000002 -0.000000 17 H 0.002824 -0.010926 0.000111 -0.000002 0.000031 0.000001 18 H -0.005090 -0.006006 0.000100 0.000001 -0.000023 -0.000001 13 14 15 16 17 18 1 C 0.000004 0.000343 0.002153 0.403738 0.418744 0.411475 2 O -0.000015 -0.000478 -0.008091 -0.054486 -0.033636 -0.034613 3 C 0.003010 0.015381 -0.136580 0.028944 -0.056783 -0.040752 4 C -0.010392 0.005219 0.464717 -0.019454 0.030288 0.037987 5 C 0.049111 0.426677 -0.035229 -0.004465 0.023518 0.007008 6 C -0.014482 -0.099545 0.047575 0.000286 -0.000625 0.002492 7 C -0.041051 0.007781 -0.008771 -0.000127 0.002824 -0.005090 8 C -0.005378 -0.020673 0.009007 0.014280 -0.010926 -0.006006 9 H -0.000039 0.000102 -0.000419 -0.000084 0.000111 0.000100 10 H 0.006666 -0.000447 0.000109 -0.000001 -0.000002 0.000001 11 N 0.362504 -0.008924 -0.001092 -0.000002 0.000031 -0.000023 12 H -0.039040 0.006809 -0.000035 -0.000000 0.000001 -0.000001 13 H 0.473262 -0.000178 0.000037 0.000000 0.000000 -0.000000 14 H -0.000178 0.606651 -0.007082 -0.000001 0.000037 0.000061 15 H 0.000037 -0.007082 0.592728 0.000191 -0.001259 -0.001330 16 H 0.000000 -0.000001 0.000191 0.555832 -0.029079 -0.028380 17 H 0.000000 0.000037 -0.001259 -0.029079 0.583963 -0.053811 18 H -0.000000 0.000061 -0.001330 -0.028380 -0.053811 0.583203 Mulliken charges: 1 1 C -0.142327 2 O -0.458331 3 C 0.307066 4 C 0.007060 5 C -0.346114 6 C 0.334033 7 C -0.053033 8 C -0.268934 9 H 0.088349 10 H 0.071467 11 N -0.510456 12 H 0.216510 13 H 0.215980 14 H 0.068268 15 H 0.083370 16 H 0.132808 17 H 0.126605 18 H 0.127679 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.244765 2 O -0.458331 3 C 0.307066 4 C 0.090430 5 C -0.277845 6 C 0.334033 7 C 0.018434 8 C -0.180585 11 N -0.077966 Electronic spatial extent (au): = 1375.4371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4723 Y= -1.2234 Z= 1.0396 Tot= 1.6735 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8099 YY= -49.4003 ZZ= -58.5296 XY= -3.4032 XZ= -4.4371 YZ= -0.4210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7700 YY= 1.1797 ZZ= -7.9497 XY= -3.4032 XZ= -4.4371 YZ= -0.4210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1445 YYY= 0.3940 ZZZ= 0.7703 XYY= -7.8764 XXY= -8.8527 XXZ= 17.4088 XZZ= 6.9325 YZZ= -0.0571 YYZ= 0.7455 XYZ= 1.5068 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1209.3606 YYYY= -330.2847 ZZZZ= -75.8154 XXXY= -14.4375 XXXZ= -68.9776 YYYX= 11.1509 YYYZ= -1.0093 ZZZX= -3.7330 ZZZY= -0.3436 XXYY= -267.1793 XXZZ= -263.9835 YYZZ= -78.6420 XXYZ= -5.5519 YYXZ= -3.5295 ZZXY= -0.4134 N-N= 4.243099978132D+02 E-N=-1.785908984608D+03 KE= 4.005930133799D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148508 29.127188 2 O -14.317431 22.049533 3 O -10.222282 15.955353 4 O -10.220956 15.957815 5 O -10.206327 15.954813 6 O -10.170564 15.950927 7 O -10.168867 15.951012 8 O -10.168367 15.952509 9 O -10.167148 15.952421 10 O -1.061791 2.547557 11 O -0.918398 1.799069 12 O -0.840019 1.625832 13 O -0.752965 1.607920 14 O -0.741239 1.725283 15 O -0.688815 1.706387 16 O -0.620345 1.441250 17 O -0.591369 1.634307 18 O -0.537677 1.320842 19 O -0.518266 1.382972 20 O -0.504199 1.687836 21 O -0.467955 1.262210 22 O -0.461745 1.524131 23 O -0.448605 1.275700 24 O -0.425352 1.292205 25 O -0.410470 1.429484 26 O -0.399862 1.548818 27 O -0.385867 1.192337 28 O -0.360934 1.620342 29 O -0.346318 1.478854 30 O -0.329346 1.885700 31 O -0.285070 1.698862 32 O -0.255477 1.122838 33 O -0.195791 1.634200 34 V -0.014496 1.210105 35 V -0.002063 0.427508 36 V 0.006645 0.435466 37 V 0.013806 1.227575 38 V 0.021228 0.285387 39 V 0.029778 0.353336 40 V 0.035121 0.403604 41 V 0.048487 0.305419 42 V 0.049619 0.331778 43 V 0.064794 0.324427 44 V 0.074439 0.333108 45 V 0.078048 0.413221 46 V 0.085421 0.372963 47 V 0.088515 0.306333 48 V 0.104762 0.431010 49 V 0.105448 0.425213 50 V 0.116376 0.416956 51 V 0.125694 0.509140 52 V 0.135694 0.444459 53 V 0.138175 0.497364 54 V 0.142162 0.407525 55 V 0.147004 0.441318 56 V 0.154705 0.866205 57 V 0.157851 0.712295 58 V 0.162390 0.890657 59 V 0.169263 1.041631 60 V 0.172531 0.673622 61 V 0.186185 0.647575 62 V 0.191167 0.638731 63 V 0.194863 0.562923 64 V 0.202687 0.731842 65 V 0.207687 0.787616 66 V 0.210223 0.786282 67 V 0.211541 0.811331 68 V 0.216951 0.850896 69 V 0.224028 0.571676 70 V 0.226004 0.642071 71 V 0.228764 0.634002 72 V 0.238128 0.703092 73 V 0.244808 1.016995 74 V 0.249792 0.629973 75 V 0.260110 0.793625 76 V 0.273934 0.934892 77 V 0.279750 1.061104 78 V 0.287523 0.987712 79 V 0.290695 1.260276 80 V 0.293584 0.935540 81 V 0.295013 0.714560 82 V 0.335053 1.343361 83 V 0.337650 0.866759 84 V 0.345752 1.566186 85 V 0.357266 1.488944 86 V 0.371610 1.503622 87 V 0.383010 0.913842 88 V 0.401890 1.520156 89 V 0.426500 0.885992 90 V 0.469451 1.337776 91 V 0.481992 1.548561 92 V 0.504315 1.122973 93 V 0.507151 1.707641 94 V 0.519450 1.505443 95 V 0.528227 1.449730 96 V 0.530955 1.710890 97 V 0.535351 1.337597 98 V 0.536541 1.440560 99 V 0.552732 1.669177 100 V 0.561771 1.481325 101 V 0.573091 1.657776 102 V 0.587081 1.506663 103 V 0.591281 1.599531 104 V 0.601107 1.457861 105 V 0.604625 1.366374 106 V 0.621661 1.423519 107 V 0.637488 1.672905 108 V 0.643030 1.708372 109 V 0.654601 1.616245 110 V 0.656394 1.759024 111 V 0.670959 1.893609 112 V 0.680997 1.553961 113 V 0.689862 1.680713 114 V 0.703088 2.034091 115 V 0.706452 1.939292 116 V 0.725925 1.638957 117 V 0.732500 1.738287 118 V 0.752509 1.628446 119 V 0.760029 1.854202 120 V 0.762799 1.900863 121 V 0.776396 1.473186 122 V 0.792719 2.060809 123 V 0.808972 1.674061 124 V 0.825240 2.062361 125 V 0.827152 1.826738 126 V 0.829901 1.970292 127 V 0.834046 2.040042 128 V 0.844592 1.769171 129 V 0.852092 2.080203 130 V 0.858075 1.783514 131 V 0.870461 1.452146 132 V 0.880516 1.628046 133 V 0.886065 1.681624 134 V 0.901432 1.688684 135 V 0.921684 1.799686 136 V 0.981283 1.999121 137 V 0.998147 1.785861 138 V 1.009908 1.938332 139 V 1.044634 1.770040 140 V 1.059065 1.734569 141 V 1.092246 1.918612 142 V 1.128064 1.739820 143 V 1.149287 1.975497 144 V 1.153928 2.233677 145 V 1.169853 2.123738 146 V 1.175862 2.115807 147 V 1.184533 1.927594 148 V 1.219948 1.963873 149 V 1.231054 2.205284 150 V 1.249701 1.987705 151 V 1.276991 2.252489 152 V 1.295479 2.479379 153 V 1.310553 2.196618 154 V 1.325006 2.625145 155 V 1.346833 2.522351 156 V 1.355683 2.523881 157 V 1.369363 2.235268 158 V 1.375657 2.184553 159 V 1.395163 2.623171 160 V 1.425918 2.343564 161 V 1.437358 2.506434 162 V 1.442955 2.292371 163 V 1.466383 2.435342 164 V 1.493469 2.294967 165 V 1.524961 2.539204 166 V 1.551922 2.493070 167 V 1.560352 2.487034 168 V 1.586543 2.942111 169 V 1.621583 2.722339 170 V 1.645991 2.826777 171 V 1.659252 2.495511 172 V 1.690695 2.829430 173 V 1.701046 2.550641 174 V 1.741135 2.639974 175 V 1.755727 3.320530 176 V 1.787086 2.630414 177 V 1.804121 3.319123 178 V 1.837045 2.834835 179 V 1.867283 2.886295 180 V 1.885875 2.981617 181 V 1.902580 2.960635 182 V 1.927516 2.839054 183 V 1.946226 3.066266 184 V 1.990058 2.910762 185 V 2.017416 2.917219 186 V 2.039651 3.239341 187 V 2.142721 3.004147 188 V 2.163611 3.910024 189 V 2.173555 3.366425 190 V 2.207709 3.243698 191 V 2.229061 3.988837 192 V 2.251168 3.874055 193 V 2.281500 3.934273 194 V 2.315816 3.547432 195 V 2.330452 3.934668 196 V 2.371904 4.326206 197 V 2.397292 3.291230 198 V 2.399177 4.258138 199 V 2.496477 4.005669 200 V 2.500089 4.050945 201 V 2.548576 4.533689 202 V 2.602059 3.769363 203 V 2.605107 3.907880 204 V 2.631079 5.371551 205 V 2.644917 3.964908 206 V 2.650113 4.881878 207 V 2.668888 3.890020 208 V 2.726811 4.920588 209 V 2.753043 4.219776 210 V 2.770681 4.233253 211 V 2.780158 4.218858 212 V 2.797582 4.302277 213 V 2.818368 4.435019 214 V 2.829565 4.343699 215 V 2.855609 6.229041 216 V 2.872679 6.173416 217 V 2.906192 6.131873 218 V 2.941771 5.711482 219 V 2.974689 4.967397 220 V 3.032806 5.179566 221 V 3.057076 5.543363 222 V 3.101174 5.237216 223 V 3.105097 5.145627 224 V 3.117363 6.302927 225 V 3.126385 5.286584 226 V 3.156339 5.012162 227 V 3.193031 5.488053 228 V 3.205367 5.412657 229 V 3.279065 5.604711 230 V 3.282413 5.057745 231 V 3.304834 5.722355 232 V 3.318767 5.470904 233 V 3.324323 5.408939 234 V 3.345144 5.165946 235 V 3.354009 4.999088 236 V 3.379110 5.104812 237 V 3.417931 5.829161 238 V 3.423496 5.318184 239 V 3.434831 6.410099 240 V 3.467348 5.781477 241 V 3.482321 6.346215 242 V 3.501895 6.395397 243 V 3.534140 5.761565 244 V 3.580889 5.963171 245 V 3.591743 5.424923 246 V 3.607776 5.371162 247 V 3.611344 5.381018 248 V 3.622304 6.441266 249 V 3.637456 5.424073 250 V 3.671640 6.410186 251 V 3.681438 5.516609 252 V 3.756679 6.481531 253 V 3.783442 5.808796 254 V 3.785498 5.973399 255 V 3.827526 6.286898 256 V 3.828894 6.081785 257 V 3.887081 6.293298 258 V 3.929217 6.047660 259 V 3.955346 6.493579 260 V 3.964117 6.378637 261 V 3.968648 6.594563 262 V 4.002028 7.457380 263 V 4.048776 6.273230 264 V 4.068378 6.938710 265 V 4.136468 6.103528 266 V 4.170805 6.200594 267 V 4.249789 6.437558 268 V 4.338650 6.749963 269 V 4.541760 7.022533 270 V 4.559787 7.261712 271 V 4.758057 7.656010 272 V 4.824947 7.823885 273 V 4.860969 8.820018 274 V 5.004382 7.466558 275 V 5.027886 7.663052 276 V 5.044921 11.806490 277 V 5.102535 8.189667 278 V 5.109783 7.712965 279 V 5.275798 8.471801 280 V 5.361377 8.544570 281 V 5.368566 8.791997 282 V 5.513662 11.490628 283 V 5.900930 12.088395 284 V 6.992468 10.404004 285 V 7.045231 10.470376 286 V 7.090456 10.509930 287 V 7.453553 10.903658 288 V 7.523597 11.000690 289 V 23.678209 60.275720 290 V 23.998132 60.379579 291 V 24.017059 60.366916 292 V 24.033563 60.369835 293 V 24.115836 60.420133 294 V 24.144478 60.453789 295 V 24.168390 60.432156 296 V 35.714986 89.028722 297 V 50.057098 123.680859 Total kinetic energy from orbitals= 4.005930133799D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C7H9ON 4-aminoanisole Storage needed: 265935 in NPA, 354078 in NBO ( 104855800 available) GSVD: LWork= 38919 too small for GESVD, short by 58266 words or 58266 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99926 -10.09706 2 C 1 S Val( 2S) 1.07728 -0.26866 3 C 1 S Ryd( 4S) 0.00197 0.90655 4 C 1 S Ryd( 3S) 0.00004 0.88686 5 C 1 S Ryd( 5S) 0.00000 23.30548 6 C 1 px Val( 2p) 0.99231 -0.09781 7 C 1 px Ryd( 3p) 0.00203 0.84754 8 C 1 px Ryd( 4p) 0.00028 0.90488 9 C 1 px Ryd( 5p) 0.00004 2.25532 10 C 1 py Val( 2p) 0.93617 -0.08588 11 C 1 py Ryd( 3p) 0.00343 0.66241 12 C 1 py Ryd( 4p) 0.00022 0.93503 13 C 1 py Ryd( 5p) 0.00004 2.32674 14 C 1 pz Val( 2p) 1.18079 -0.10869 15 C 1 pz Ryd( 3p) 0.00035 0.64297 16 C 1 pz Ryd( 4p) 0.00056 0.84087 17 C 1 pz Ryd( 5p) 0.00005 2.30385 18 C 1 dxy Ryd( 4d) 0.00106 2.89977 19 C 1 dxy Ryd( 3d) 0.00015 2.66229 20 C 1 dxz Ryd( 3d) 0.00060 2.41280 21 C 1 dxz Ryd( 4d) 0.00025 2.42131 22 C 1 dyz Ryd( 4d) 0.00133 2.65038 23 C 1 dyz Ryd( 3d) 0.00005 2.37301 24 C 1 dx2y2 Ryd( 3d) 0.00106 2.54817 25 C 1 dx2y2 Ryd( 4d) 0.00009 2.58431 26 C 1 dz2 Ryd( 3d) 0.00064 2.69476 27 C 1 dz2 Ryd( 4d) 0.00016 2.70007 28 O 2 S Cor( 1S) 1.99971 -18.94711 29 O 2 S Val( 2S) 1.59042 -0.85866 30 O 2 S Ryd( 3S) 0.00293 1.29109 31 O 2 S Ryd( 4S) 0.00004 1.49461 32 O 2 S Ryd( 5S) 0.00000 49.31614 33 O 2 px Val( 2p) 1.39971 -0.30269 34 O 2 px Ryd( 4p) 0.00204 0.98267 35 O 2 px Ryd( 3p) 0.00093 0.88499 36 O 2 px Ryd( 5p) 0.00005 5.06420 37 O 2 py Val( 2p) 1.68390 -0.31963 38 O 2 py Ryd( 3p) 0.00366 0.86756 39 O 2 py Ryd( 4p) 0.00057 0.93660 40 O 2 py Ryd( 5p) 0.00006 5.17065 41 O 2 pz Val( 2p) 1.85422 -0.30571 42 O 2 pz Ryd( 3p) 0.00323 0.58999 43 O 2 pz Ryd( 4p) 0.00035 0.72674 44 O 2 pz Ryd( 5p) 0.00000 4.95830 45 O 2 dxy Ryd( 3d) 0.00344 2.12392 46 O 2 dxy Ryd( 4d) 0.00007 7.13662 47 O 2 dxz Ryd( 3d) 0.00035 1.75265 48 O 2 dxz Ryd( 4d) 0.00007 6.91868 49 O 2 dyz Ryd( 3d) 0.00251 1.57969 50 O 2 dyz Ryd( 4d) 0.00004 6.82747 51 O 2 dx2y2 Ryd( 3d) 0.00307 1.99023 52 O 2 dx2y2 Ryd( 4d) 0.00010 7.06194 53 O 2 dz2 Ryd( 3d) 0.00222 1.81639 54 O 2 dz2 Ryd( 4d) 0.00001 6.92287 55 C 3 S Cor( 1S) 1.99874 -10.08808 56 C 3 S Val( 2S) 0.82068 -0.11835 57 C 3 S Ryd( 3S) 0.00072 1.26844 58 C 3 S Ryd( 4S) 0.00010 2.32725 59 C 3 S Ryd( 5S) 0.00002 19.39602 60 C 3 px Val( 2p) 0.76832 -0.02200 61 C 3 px Ryd( 4p) 0.00718 1.21013 62 C 3 px Ryd( 3p) 0.00017 0.80119 63 C 3 px Ryd( 5p) 0.00010 3.31522 64 C 3 py Val( 2p) 1.08212 -0.05180 65 C 3 py Ryd( 4p) 0.00566 1.30419 66 C 3 py Ryd( 3p) 0.00021 0.56174 67 C 3 py Ryd( 5p) 0.00019 3.01755 68 C 3 pz Val( 2p) 1.01746 -0.10836 69 C 3 pz Ryd( 4p) 0.00089 0.62476 70 C 3 pz Ryd( 3p) 0.00024 0.44211 71 C 3 pz Ryd( 5p) 0.00006 2.73023 72 C 3 dxy Ryd( 3d) 0.00084 2.72990 73 C 3 dxy Ryd( 4d) 0.00059 3.63926 74 C 3 dxz Ryd( 3d) 0.00123 2.09836 75 C 3 dxz Ryd( 4d) 0.00008 2.50751 76 C 3 dyz Ryd( 3d) 0.00034 2.03281 77 C 3 dyz Ryd( 4d) 0.00011 2.54103 78 C 3 dx2y2 Ryd( 3d) 0.00102 2.66390 79 C 3 dx2y2 Ryd( 4d) 0.00071 3.42263 80 C 3 dz2 Ryd( 3d) 0.00096 2.45254 81 C 3 dz2 Ryd( 4d) 0.00055 2.84087 82 C 4 S Cor( 1S) 1.99905 -10.02317 83 C 4 S Val( 2S) 0.94275 -0.15797 84 C 4 S Ryd( 3S) 0.00118 1.34567 85 C 4 S Ryd( 4S) 0.00009 1.47585 86 C 4 S Ryd( 5S) 0.00002 20.82908 87 C 4 px Val( 2p) 1.11088 -0.05397 88 C 4 px Ryd( 4p) 0.00318 1.14574 89 C 4 px Ryd( 3p) 0.00048 0.66348 90 C 4 px Ryd( 5p) 0.00012 3.38367 91 C 4 py Val( 2p) 1.13631 -0.05194 92 C 4 py Ryd( 4p) 0.00464 1.11084 93 C 4 py Ryd( 3p) 0.00038 0.68021 94 C 4 py Ryd( 5p) 0.00012 3.37186 95 C 4 pz Val( 2p) 1.06229 -0.10978 96 C 4 pz Ryd( 4p) 0.00161 0.51567 97 C 4 pz Ryd( 3p) 0.00065 0.37055 98 C 4 pz Ryd( 5p) 0.00003 2.78878 99 C 4 dxy Ryd( 3d) 0.00087 2.17140 100 C 4 dxy Ryd( 4d) 0.00080 3.66954 101 C 4 dxz Ryd( 3d) 0.00037 1.35028 102 C 4 dxz Ryd( 4d) 0.00014 3.10442 103 C 4 dyz Ryd( 3d) 0.00048 1.33032 104 C 4 dyz Ryd( 4d) 0.00004 3.08096 105 C 4 dx2y2 Ryd( 3d) 0.00078 2.19525 106 C 4 dx2y2 Ryd( 4d) 0.00030 3.65197 107 C 4 dz2 Ryd( 3d) 0.00151 1.87111 108 C 4 dz2 Ryd( 4d) 0.00004 3.38952 109 C 5 S Cor( 1S) 1.99906 -10.02068 110 C 5 S Val( 2S) 0.93310 -0.15175 111 C 5 S Ryd( 3S) 0.00175 1.09231 112 C 5 S Ryd( 4S) 0.00008 1.71872 113 C 5 S Ryd( 5S) 0.00001 20.79982 114 C 5 px Val( 2p) 1.07575 -0.04661 115 C 5 px Ryd( 4p) 0.00446 0.96550 116 C 5 px Ryd( 3p) 0.00033 0.75450 117 C 5 px Ryd( 5p) 0.00014 3.29824 118 C 5 py Val( 2p) 1.14749 -0.05210 119 C 5 py Ryd( 4p) 0.00519 1.14518 120 C 5 py Ryd( 3p) 0.00027 0.55131 121 C 5 py Ryd( 5p) 0.00009 3.31540 122 C 5 pz Val( 2p) 1.05858 -0.10634 123 C 5 pz Ryd( 4p) 0.00138 0.51631 124 C 5 pz Ryd( 3p) 0.00045 0.38713 125 C 5 pz Ryd( 5p) 0.00004 2.74833 126 C 5 dxy Ryd( 3d) 0.00086 2.06443 127 C 5 dxy Ryd( 4d) 0.00062 3.66180 128 C 5 dxz Ryd( 3d) 0.00025 1.32591 129 C 5 dxz Ryd( 4d) 0.00021 3.16727 130 C 5 dyz Ryd( 3d) 0.00046 1.24564 131 C 5 dyz Ryd( 4d) 0.00006 3.09730 132 C 5 dx2y2 Ryd( 3d) 0.00072 2.14594 133 C 5 dx2y2 Ryd( 4d) 0.00052 3.69710 134 C 5 dz2 Ryd( 3d) 0.00157 1.82148 135 C 5 dz2 Ryd( 4d) 0.00004 3.42517 136 C 6 S Cor( 1S) 1.99896 -10.06472 137 C 6 S Val( 2S) 0.83980 -0.12092 138 C 6 S Ryd( 3S) 0.00094 1.32296 139 C 6 S Ryd( 4S) 0.00013 2.79965 140 C 6 S Ryd( 5S) 0.00001 19.08477 141 C 6 px Val( 2p) 0.90915 -0.03889 142 C 6 px Ryd( 4p) 0.00621 1.09822 143 C 6 px Ryd( 3p) 0.00026 0.68936 144 C 6 px Ryd( 5p) 0.00015 3.27694 145 C 6 py Val( 2p) 1.09567 -0.05638 146 C 6 py Ryd( 4p) 0.00402 1.17601 147 C 6 py Ryd( 3p) 0.00053 0.43339 148 C 6 py Ryd( 5p) 0.00015 3.24171 149 C 6 pz Val( 2p) 0.99936 -0.10152 150 C 6 pz Ryd( 4p) 0.00125 0.60654 151 C 6 pz Ryd( 3p) 0.00045 0.38729 152 C 6 pz Ryd( 5p) 0.00006 2.67851 153 C 6 dxy Ryd( 3d) 0.00056 2.58801 154 C 6 dxy Ryd( 4d) 0.00082 3.35458 155 C 6 dxz Ryd( 3d) 0.00086 2.13911 156 C 6 dxz Ryd( 4d) 0.00020 2.47504 157 C 6 dyz Ryd( 3d) 0.00030 2.11481 158 C 6 dyz Ryd( 4d) 0.00009 2.50809 159 C 6 dx2y2 Ryd( 3d) 0.00064 2.51115 160 C 6 dx2y2 Ryd( 4d) 0.00100 3.27852 161 C 6 dz2 Ryd( 3d) 0.00090 2.44621 162 C 6 dz2 Ryd( 4d) 0.00045 2.75999 163 C 7 S Cor( 1S) 1.99905 -10.02097 164 C 7 S Val( 2S) 0.93641 -0.15270 165 C 7 S Ryd( 3S) 0.00133 1.19925 166 C 7 S Ryd( 4S) 0.00007 2.78144 167 C 7 S Ryd( 5S) 0.00001 19.65846 168 C 7 px Val( 2p) 1.10738 -0.05022 169 C 7 px Ryd( 4p) 0.00484 1.07025 170 C 7 px Ryd( 3p) 0.00030 0.60861 171 C 7 px Ryd( 5p) 0.00013 3.39790 172 C 7 py Val( 2p) 1.11843 -0.04860 173 C 7 py Ryd( 4p) 0.00446 1.08052 174 C 7 py Ryd( 3p) 0.00035 0.54621 175 C 7 py Ryd( 5p) 0.00011 3.35460 176 C 7 pz Val( 2p) 1.04947 -0.10627 177 C 7 pz Ryd( 4p) 0.00117 0.53095 178 C 7 pz Ryd( 3p) 0.00050 0.34371 179 C 7 pz Ryd( 5p) 0.00002 2.77314 180 C 7 dxy Ryd( 3d) 0.00077 2.11874 181 C 7 dxy Ryd( 4d) 0.00090 3.68904 182 C 7 dxz Ryd( 3d) 0.00039 1.31204 183 C 7 dxz Ryd( 4d) 0.00016 3.13196 184 C 7 dyz Ryd( 3d) 0.00041 1.29157 185 C 7 dyz Ryd( 4d) 0.00006 3.11311 186 C 7 dx2y2 Ryd( 3d) 0.00085 2.06971 187 C 7 dx2y2 Ryd( 4d) 0.00026 3.64372 188 C 7 dz2 Ryd( 3d) 0.00151 1.82149 189 C 7 dz2 Ryd( 4d) 0.00004 3.41063 190 C 8 S Cor( 1S) 1.99906 -10.01913 191 C 8 S Val( 2S) 0.94447 -0.15495 192 C 8 S Ryd( 4S) 0.00141 1.34766 193 C 8 S Ryd( 3S) 0.00009 1.33664 194 C 8 S Ryd( 5S) 0.00001 20.90628 195 C 8 px Val( 2p) 1.08067 -0.04410 196 C 8 px Ryd( 4p) 0.00508 1.07124 197 C 8 px Ryd( 3p) 0.00035 0.70084 198 C 8 px Ryd( 5p) 0.00014 3.21626 199 C 8 py Val( 2p) 1.15418 -0.05185 200 C 8 py Ryd( 4p) 0.00566 1.18865 201 C 8 py Ryd( 3p) 0.00021 0.61795 202 C 8 py Ryd( 5p) 0.00010 3.28168 203 C 8 pz Val( 2p) 1.02145 -0.10245 204 C 8 pz Ryd( 4p) 0.00106 0.55176 205 C 8 pz Ryd( 3p) 0.00048 0.38462 206 C 8 pz Ryd( 5p) 0.00002 2.72350 207 C 8 dxy Ryd( 3d) 0.00099 2.14921 208 C 8 dxy Ryd( 4d) 0.00058 3.69065 209 C 8 dxz Ryd( 3d) 0.00029 1.32211 210 C 8 dxz Ryd( 4d) 0.00018 3.16900 211 C 8 dyz Ryd( 3d) 0.00053 1.24327 212 C 8 dyz Ryd( 4d) 0.00004 3.10510 213 C 8 dx2y2 Ryd( 3d) 0.00060 2.12729 214 C 8 dx2y2 Ryd( 4d) 0.00051 3.69205 215 C 8 dz2 Ryd( 3d) 0.00160 1.82877 216 C 8 dz2 Ryd( 4d) 0.00005 3.42369 217 H 9 S Val( 1S) 0.78228 0.05499 218 H 9 S Ryd( 2S) 0.00090 1.43921 219 H 9 S Ryd( 3S) 0.00015 1.63634 220 H 9 px Ryd( 2p) 0.00010 2.68179 221 H 9 py Ryd( 2p) 0.00035 2.86795 222 H 9 pz Ryd( 2p) 0.00021 1.96527 223 H 10 S Val( 1S) 0.79722 0.04251 224 H 10 S Ryd( 2S) 0.00079 1.18768 225 H 10 S Ryd( 3S) 0.00014 1.85541 226 H 10 px Ryd( 2p) 0.00019 2.71573 227 H 10 py Ryd( 2p) 0.00030 2.79262 228 H 10 pz Ryd( 2p) 0.00023 1.95079 229 N 11 S Cor( 1S) 1.99944 -14.14373 230 N 11 S Val( 2S) 1.35395 -0.56050 231 N 11 S Ryd( 3S) 0.00026 1.08389 232 N 11 S Ryd( 4S) 0.00010 1.50284 233 N 11 S Ryd( 5S) 0.00000 35.14857 234 N 11 px Val( 2p) 1.30019 -0.21134 235 N 11 px Ryd( 3p) 0.00252 0.53191 236 N 11 px Ryd( 4p) 0.00042 0.66810 237 N 11 px Ryd( 5p) 0.00005 4.46435 238 N 11 py Val( 2p) 1.35770 -0.20028 239 N 11 py Ryd( 3p) 0.00306 0.66646 240 N 11 py Ryd( 4p) 0.00006 0.77043 241 N 11 py Ryd( 5p) 0.00003 4.55092 242 N 11 pz Val( 2p) 1.76634 -0.23889 243 N 11 pz Ryd( 3p) 0.00643 0.42529 244 N 11 pz Ryd( 4p) 0.00008 0.67091 245 N 11 pz Ryd( 5p) 0.00001 3.91838 246 N 11 dxy Ryd( 3d) 0.00050 1.59378 247 N 11 dxy Ryd( 4d) 0.00018 5.05744 248 N 11 dxz Ryd( 3d) 0.00192 1.36440 249 N 11 dxz Ryd( 4d) 0.00003 4.89245 250 N 11 dyz Ryd( 3d) 0.00398 1.44653 251 N 11 dyz Ryd( 4d) 0.00001 4.95425 252 N 11 dx2y2 Ryd( 3d) 0.00224 1.66325 253 N 11 dx2y2 Ryd( 4d) 0.00004 5.04419 254 N 11 dz2 Ryd( 3d) 0.00343 1.37364 255 N 11 dz2 Ryd( 4d) 0.00006 4.85909 256 H 12 S Val( 1S) 0.63026 0.08020 257 H 12 S Ryd( 2S) 0.00071 0.96948 258 H 12 S Ryd( 3S) 0.00022 2.00089 259 H 12 px Ryd( 2p) 0.00019 2.19510 260 H 12 py Ryd( 2p) 0.00022 2.67740 261 H 12 pz Ryd( 2p) 0.00048 2.07781 262 H 13 S Val( 1S) 0.63009 0.08014 263 H 13 S Ryd( 2S) 0.00073 0.95665 264 H 13 S Ryd( 3S) 0.00022 2.01391 265 H 13 px Ryd( 2p) 0.00021 2.30132 266 H 13 py Ryd( 2p) 0.00020 2.55352 267 H 13 pz Ryd( 2p) 0.00048 2.09436 268 H 14 S Val( 1S) 0.79881 0.04055 269 H 14 S Ryd( 2S) 0.00089 1.16696 270 H 14 S Ryd( 3S) 0.00014 1.88409 271 H 14 px Ryd( 2p) 0.00009 2.64816 272 H 14 py Ryd( 2p) 0.00040 2.86079 273 H 14 pz Ryd( 2p) 0.00024 1.94958 274 H 15 S Val( 1S) 0.78899 0.04774 275 H 15 S Ryd( 2S) 0.00086 1.16408 276 H 15 S Ryd( 3S) 0.00015 1.86340 277 H 15 px Ryd( 2p) 0.00016 2.73388 278 H 15 py Ryd( 2p) 0.00030 2.83859 279 H 15 pz Ryd( 2p) 0.00025 1.96240 280 H 16 S Val( 1S) 0.81114 0.01750 281 H 16 S Ryd( 2S) 0.00037 0.49235 282 H 16 S Ryd( 3S) 0.00012 2.24911 283 H 16 px Ryd( 2p) 0.00039 2.71974 284 H 16 py Ryd( 2p) 0.00020 1.99048 285 H 16 pz Ryd( 2p) 0.00013 1.81768 286 H 17 S Val( 1S) 0.83196 0.00235 287 H 17 S Ryd( 2S) 0.00173 0.54223 288 H 17 S Ryd( 3S) 0.00014 2.29351 289 H 17 px Ryd( 2p) 0.00016 1.90089 290 H 17 py Ryd( 2p) 0.00019 2.21480 291 H 17 pz Ryd( 2p) 0.00042 2.46251 292 H 18 S Val( 1S) 0.83134 0.00279 293 H 18 S Ryd( 2S) 0.00172 0.54413 294 H 18 S Ryd( 3S) 0.00014 2.29083 295 H 18 px Ryd( 2p) 0.00016 1.90124 296 H 18 py Ryd( 2p) 0.00019 2.20595 297 H 18 pz Ryd( 2p) 0.00042 2.47214 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 6 WARNING: Population inversion found on atom C 1 Population inversion found on atom O 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.20018 1.99926 4.18654 0.01438 6.20018 O 2 -0.55371 1.99971 6.52825 0.02574 8.55371 C 3 0.29072 1.99874 3.68857 0.02197 5.70928 C 4 -0.26911 1.99905 4.25223 0.01783 6.26911 C 5 -0.23347 1.99906 4.21491 0.01950 6.23347 C 6 0.13706 1.99896 3.84398 0.01999 5.86294 C 7 -0.22939 1.99905 4.21170 0.01863 6.22939 C 8 -0.21980 1.99906 4.20076 0.01998 6.21980 H 9 0.21600 0.00000 0.78228 0.00172 0.78400 H 10 0.20113 0.00000 0.79722 0.00165 0.79887 N 11 -0.80304 1.99944 5.77817 0.02543 7.80304 H 12 0.36793 0.00000 0.63026 0.00181 0.63207 H 13 0.36807 0.00000 0.63009 0.00184 0.63193 H 14 0.19943 0.00000 0.79881 0.00176 0.80057 H 15 0.20928 0.00000 0.78899 0.00172 0.79072 H 16 0.18764 0.00000 0.81114 0.00121 0.81236 H 17 0.16540 0.00000 0.83196 0.00264 0.83460 H 18 0.16603 0.00000 0.83134 0.00263 0.83397 ======================================================================= * Total * 0.00000 17.99234 47.80722 0.20044 66.00000 Natural Population -------------------------------------------------------- Core 17.99234 ( 99.9575% of 18) Valence 47.80722 ( 99.5984% of 48) Natural Minimal Basis 65.79956 ( 99.6963% of 66) Natural Rydberg Basis 0.20044 ( 0.3037% of 66) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.08)2p( 3.11)3p( 0.01) O 2 [core]2S( 1.59)2p( 4.94)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.82)2p( 2.87)4p( 0.01) C 4 [core]2S( 0.94)2p( 3.31)4p( 0.01) C 5 [core]2S( 0.93)2p( 3.28)4p( 0.01) C 6 [core]2S( 0.84)2p( 3.00)4p( 0.01) C 7 [core]2S( 0.94)2p( 3.28)4p( 0.01) C 8 [core]2S( 0.94)2p( 3.26)4p( 0.01) H 9 1S( 0.78) H 10 1S( 0.80) N 11 [core]2S( 1.35)2p( 4.42)3p( 0.01)3d( 0.01) H 12 1S( 0.63) H 13 1S( 0.63) H 14 1S( 0.80) H 15 1S( 0.79) H 16 1S( 0.81) H 17 1S( 0.83) H 18 1S( 0.83) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 62.70187 3.29813 9 20 0 4 3 4 0.48 2(2) 1.90 62.70187 3.29813 9 20 0 4 3 4 0.48 3(1) 1.80 62.54488 3.45512 9 18 0 6 3 3 0.48 4(2) 1.80 62.54488 3.45512 9 18 0 6 3 3 0.48 5(1) 1.70 63.83917 2.16083 9 20 0 4 1 3 0.39 6(2) 1.70 63.83917 2.16083 9 20 0 4 1 3 0.39 7(1) 1.60 64.45149 1.54851 9 21 0 3 0 3 0.42 8(2) 1.60 64.34752 1.65248 9 21 0 3 0 3 0.48 9(3) 1.60 63.83917 2.16083 9 20 0 4 1 3 0.39 10(4) 1.60 64.45149 1.54851 9 21 0 3 0 3 0.42 11(5) 1.60 64.34752 1.65248 9 21 0 3 0 3 0.48 12(6) 1.60 63.83917 2.16083 9 20 0 4 1 3 0.39 13(7) 1.60 64.45149 1.54851 9 21 0 3 0 3 0.42 14(8) 1.60 64.34752 1.65248 9 21 0 3 0 3 0.48 15(9) 1.60 63.83917 2.16083 9 20 0 4 1 3 0.39 16(1) 1.50 64.45149 1.54851 9 21 0 3 0 3 0.42 17(2) 1.50 64.34752 1.65248 9 21 0 3 0 3 0.48 18(3) 1.50 63.83917 2.16083 9 20 0 4 1 3 0.39 19(4) 1.50 64.45149 1.54851 9 21 0 3 0 3 0.42 20(5) 1.50 64.34752 1.65248 9 21 0 3 0 3 0.48 21(6) 1.50 63.83917 2.16083 9 20 0 4 1 3 0.39 22(7) 1.50 64.45149 1.54851 9 21 0 3 0 3 0.42 23(8) 1.50 64.34752 1.65248 9 21 0 3 0 3 0.48 24(9) 1.50 63.83917 2.16083 9 20 0 4 1 3 0.39 25(1) 1.60 64.45149 1.54851 9 21 0 3 0 3 0.42 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 17.99235 ( 99.958% of 18) Valence Lewis 46.45914 ( 96.790% of 48) ================== ============================ Total Lewis 64.45149 ( 97.654% of 66) ----------------------------------------------------- Valence non-Lewis 1.43415 ( 2.173% of 66) Rydberg non-Lewis 0.11436 ( 0.173% of 66) ================== ============================ Total non-Lewis 1.54851 ( 2.346% of 66) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99316) BD ( 1) C 1 - O 2 ( 31.72%) 0.5632* C 1 s( 22.20%)p 3.50( 77.66%)d 0.01( 0.14%) 0.0001 0.4693 -0.0420 -0.0011 -0.0008 -0.6012 0.0133 0.0102 -0.0008 0.6416 -0.0567 -0.0010 0.0011 0.0033 -0.0004 -0.0000 0.0000 -0.0298 -0.0089 -0.0002 -0.0000 0.0002 0.0000 -0.0028 -0.0014 -0.0190 -0.0047 ( 68.28%) 0.8263* O 2 s( 28.58%)p 2.49( 71.19%)d 0.01( 0.23%) -0.0001 0.5338 -0.0284 -0.0010 -0.0000 0.5457 -0.0274 -0.0049 0.0002 -0.6428 -0.0057 0.0077 0.0023 -0.0032 -0.0001 0.0000 0.0000 -0.0294 -0.0026 -0.0002 -0.0000 0.0004 -0.0000 -0.0259 -0.0007 -0.0273 0.0007 2. (1.99126) BD ( 1) C 1 - H 16 ( 59.53%) 0.7715* C 1 s( 25.51%)p 2.92( 74.43%)d 0.00( 0.06%) -0.0002 0.5050 -0.0028 0.0027 0.0001 0.7820 0.0127 0.0033 -0.0015 0.3641 0.0072 -0.0003 -0.0014 0.0016 0.0001 -0.0000 -0.0000 0.0160 0.0060 0.0001 -0.0000 -0.0000 0.0001 0.0145 -0.0025 -0.0075 -0.0064 ( 40.47%) 0.6362* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0008 -0.0003 -0.0210 -0.0100 -0.0000 3. (1.99465) BD ( 1) C 1 - H 17 ( 58.88%) 0.7673* C 1 s( 26.21%)p 2.81( 73.73%)d 0.00( 0.06%) -0.0000 -0.5118 -0.0122 0.0010 -0.0001 0.1089 0.0161 -0.0030 0.0021 0.4782 -0.0008 -0.0001 -0.0002 -0.7046 -0.0049 -0.0039 -0.0006 -0.0073 0.0011 0.0015 0.0047 0.0183 0.0044 0.0064 -0.0005 -0.0118 -0.0048 ( 41.12%) 0.6413* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0048 0.0002 -0.0013 -0.0121 0.0186 4. (1.99464) BD ( 1) C 1 - H 18 ( 58.91%) 0.7675* C 1 s( 26.22%)p 2.81( 73.72%)d 0.00( 0.06%) -0.0000 -0.5119 -0.0123 0.0010 -0.0001 0.1093 0.0161 -0.0030 0.0021 0.4714 -0.0008 -0.0001 -0.0002 0.7090 0.0049 0.0039 0.0006 -0.0073 0.0011 -0.0016 -0.0047 -0.0182 -0.0043 0.0063 -0.0006 -0.0121 -0.0049 ( 41.09%) 0.6410* H 18 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0048 0.0002 -0.0013 -0.0119 -0.0188 5. (1.99100) BD ( 1) O 2 - C 3 ( 67.75%) 0.8231* O 2 s( 33.26%)p 2.00( 66.54%)d 0.01( 0.20%) 0.0000 -0.5767 0.0062 -0.0027 0.0000 0.7919 -0.0137 -0.0089 -0.0009 0.1949 0.0049 0.0004 -0.0032 0.0037 0.0000 -0.0000 -0.0000 -0.0300 -0.0019 -0.0004 -0.0000 -0.0003 0.0000 -0.0218 -0.0030 0.0250 0.0008 ( 32.25%) 0.5679* C 3 s( 24.58%)p 3.06( 75.31%)d 0.00( 0.12%) 0.0002 -0.4955 0.0145 -0.0018 0.0000 -0.8541 0.0297 0.0046 0.0044 -0.1474 0.0291 -0.0011 0.0036 -0.0037 0.0003 0.0000 0.0000 -0.0073 0.0102 -0.0002 0.0001 -0.0001 0.0000 -0.0243 0.0115 0.0162 -0.0055 6. (1.97721) BD ( 1) C 3 - C 4 ( 50.13%) 0.7080* C 3 s( 38.35%)p 1.61( 61.59%)d 0.00( 0.06%) 0.0001 0.6193 0.0046 -0.0006 -0.0001 -0.2298 -0.0108 0.0025 0.0012 -0.7503 0.0053 0.0051 0.0003 -0.0019 -0.0000 -0.0000 0.0000 0.0081 -0.0064 -0.0000 0.0000 0.0000 -0.0001 -0.0150 0.0052 -0.0141 -0.0052 ( 49.87%) 0.7062* C 4 s( 34.90%)p 1.86( 64.97%)d 0.00( 0.13%) 0.0000 0.5908 0.0039 0.0013 0.0016 0.3410 -0.0288 -0.0007 -0.0013 0.7296 -0.0024 -0.0137 0.0022 0.0016 -0.0002 -0.0000 -0.0001 0.0120 0.0081 0.0001 -0.0001 0.0002 -0.0000 -0.0176 -0.0054 -0.0273 0.0033 7. (1.68086) BD ( 2) C 3 - C 4 ( 48.22%) 0.6944* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0002 0.0002 -0.0004 -0.0002 -0.0039 -0.0002 0.0003 0.0000 -0.0015 0.0001 -0.0003 0.0000 0.9996 0.0150 0.0133 0.0063 0.0001 0.0000 -0.0146 -0.0024 -0.0120 0.0013 0.0003 0.0002 -0.0001 -0.0000 ( 51.78%) 0.7196* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0002 -0.0003 -0.0003 0.0001 -0.0032 -0.0000 0.0003 -0.0000 -0.0006 -0.0001 0.0000 0.0003 0.9995 0.0198 0.0157 0.0035 0.0001 0.0000 0.0009 -0.0013 0.0201 0.0029 0.0002 -0.0002 0.0001 -0.0000 8. (1.97190) BD ( 1) C 3 - C 8 ( 50.51%) 0.7107* C 3 s( 36.80%)p 1.72( 63.14%)d 0.00( 0.06%) -0.0002 0.6066 0.0013 -0.0004 -0.0001 -0.4645 -0.0340 0.0065 0.0011 0.6436 -0.0160 -0.0045 -0.0002 -0.0007 -0.0001 -0.0000 0.0000 -0.0157 0.0081 0.0000 0.0000 0.0000 0.0001 -0.0071 0.0008 -0.0146 -0.0052 ( 49.49%) 0.7035* C 8 s( 34.76%)p 1.87( 65.11%)d 0.00( 0.13%) 0.0002 0.5895 -0.0058 0.0003 0.0015 0.5222 -0.0345 0.0044 -0.0007 -0.6139 -0.0088 -0.0108 -0.0037 0.0018 -0.0002 0.0000 -0.0001 -0.0187 -0.0104 0.0002 -0.0001 -0.0001 -0.0000 -0.0090 -0.0012 -0.0283 0.0031 9. (1.97225) BD ( 1) C 4 - C 5 ( 50.16%) 0.7082* C 4 s( 36.27%)p 1.75( 63.62%)d 0.00( 0.11%) -0.0001 0.6020 0.0186 -0.0012 -0.0008 -0.7875 0.0148 0.0118 -0.0008 -0.1194 0.0383 -0.0048 0.0015 -0.0024 0.0001 0.0000 0.0001 -0.0031 0.0048 0.0001 0.0001 0.0001 -0.0000 0.0165 0.0104 -0.0263 0.0030 ( 49.84%) 0.7060* C 5 s( 36.27%)p 1.75( 63.62%)d 0.00( 0.12%) -0.0001 0.6018 -0.0229 -0.0007 -0.0004 0.7911 -0.0228 -0.0113 0.0019 0.0916 0.0345 -0.0062 0.0023 0.0053 0.0001 -0.0003 -0.0001 0.0133 0.0007 0.0003 -0.0001 0.0005 -0.0002 0.0131 0.0112 -0.0267 0.0029 10. (1.97582) BD ( 1) C 4 - H 15 ( 60.47%) 0.7776* C 4 s( 28.69%)p 2.48( 71.26%)d 0.00( 0.05%) 0.0003 -0.5353 0.0183 0.0006 0.0009 -0.5110 -0.0090 0.0042 0.0017 0.6719 0.0009 0.0003 -0.0021 -0.0014 -0.0002 -0.0000 -0.0000 0.0133 0.0113 -0.0001 -0.0000 0.0002 -0.0000 0.0006 0.0045 0.0114 0.0022 ( 39.53%) 0.6288* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0015 -0.0007 0.0123 -0.0166 0.0001 11. (1.97290) BD ( 1) C 5 - C 6 ( 49.14%) 0.7010* C 5 s( 35.54%)p 1.81( 64.33%)d 0.00( 0.13%) 0.0001 0.5961 -0.0039 0.0004 0.0014 -0.5237 0.0332 0.0047 0.0013 0.6063 0.0078 -0.0132 0.0035 0.0038 -0.0000 -0.0004 0.0001 -0.0176 -0.0108 -0.0000 0.0000 0.0002 -0.0001 -0.0093 -0.0001 -0.0276 0.0027 ( 50.86%) 0.7132* C 6 s( 36.12%)p 1.77( 63.82%)d 0.00( 0.06%) 0.0000 0.6010 0.0056 0.0000 0.0003 0.4685 0.0214 -0.0072 -0.0010 -0.6466 0.0104 0.0063 0.0002 0.0059 0.0007 -0.0000 -0.0003 -0.0156 0.0086 -0.0004 0.0000 0.0000 -0.0000 -0.0055 0.0016 -0.0137 -0.0034 12. (1.66669) BD ( 2) C 5 - C 6 ( 52.32%) 0.7233* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0001 -0.0018 0.0043 0.0007 0.0004 -0.0043 -0.0024 -0.0016 0.0008 -0.0080 0.0012 0.0010 -0.0003 0.9994 0.0203 0.0188 0.0026 -0.0006 0.0002 -0.0031 -0.0018 0.0175 0.0044 -0.0009 0.0010 0.0017 -0.0009 ( 47.68%) 0.6905* C 6 s( 0.01%)p99.99( 99.95%)d 3.46( 0.03%) 0.0000 0.0078 0.0064 -0.0003 0.0002 -0.0241 -0.0059 0.0018 -0.0011 -0.0014 -0.0023 -0.0012 -0.0008 0.9991 0.0181 0.0166 0.0061 0.0004 0.0005 0.0169 0.0002 -0.0056 0.0044 0.0004 0.0006 0.0025 0.0028 13. (1.97824) BD ( 1) C 5 - H 14 ( 60.01%) 0.7747* C 5 s( 28.07%)p 2.56( 71.89%)d 0.00( 0.04%) 0.0003 -0.5293 -0.0222 -0.0002 0.0010 0.3111 0.0121 -0.0012 -0.0010 0.7886 0.0038 0.0013 -0.0037 0.0069 -0.0011 -0.0006 -0.0002 -0.0058 -0.0098 0.0003 -0.0004 0.0007 -0.0006 0.0081 0.0094 0.0121 0.0021 ( 39.99%) 0.6323* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0014 -0.0009 -0.0078 -0.0200 -0.0005 14. (1.97227) BD ( 1) C 6 - C 7 ( 50.87%) 0.7132* C 6 s( 35.60%)p 1.81( 64.34%)d 0.00( 0.06%) 0.0000 0.5966 0.0062 -0.0013 0.0001 0.2735 0.0239 -0.0056 -0.0007 0.7536 -0.0031 -0.0082 -0.0009 0.0031 0.0007 -0.0001 -0.0003 0.0102 -0.0065 -0.0004 0.0001 -0.0001 0.0001 -0.0128 0.0060 -0.0145 -0.0046 ( 49.13%) 0.7009* C 7 s( 35.20%)p 1.84( 64.67%)d 0.00( 0.13%) 0.0001 0.5933 -0.0054 -0.0000 0.0008 -0.3378 0.0340 0.0011 0.0026 -0.7289 0.0015 0.0148 -0.0023 0.0000 -0.0002 -0.0005 0.0000 0.0094 0.0094 -0.0001 -0.0000 -0.0003 0.0001 -0.0174 -0.0055 -0.0272 0.0028 15. (1.99132) BD ( 1) C 6 - N 11 ( 40.53%) 0.6366* C 6 s( 28.02%)p 2.57( 71.89%)d 0.00( 0.08%) -0.0001 0.5291 -0.0182 0.0019 -0.0007 -0.8389 0.0336 0.0071 0.0038 -0.1152 0.0046 0.0011 0.0006 -0.0242 0.0067 -0.0004 0.0017 0.0040 -0.0040 0.0011 -0.0036 0.0003 -0.0004 0.0145 -0.0142 -0.0189 -0.0050 ( 59.47%) 0.7712* N 11 s( 36.69%)p 1.72( 63.10%)d 0.01( 0.21%) 0.0001 0.6057 -0.0052 -0.0053 -0.0002 0.7862 -0.0179 -0.0144 0.0014 0.1067 -0.0023 -0.0019 0.0002 0.0305 0.0024 -0.0046 -0.0019 0.0081 0.0009 0.0167 -0.0001 0.0026 -0.0001 0.0298 0.0035 -0.0293 0.0003 16. (1.97421) BD ( 1) C 7 - C 8 ( 50.02%) 0.7073* C 7 s( 36.45%)p 1.74( 63.43%)d 0.00( 0.12%) -0.0001 0.6035 -0.0179 -0.0005 0.0001 0.7850 -0.0121 -0.0125 0.0023 0.1275 -0.0391 0.0035 -0.0021 0.0044 -0.0000 -0.0003 -0.0001 -0.0032 0.0051 0.0005 -0.0001 -0.0003 0.0001 0.0189 0.0100 -0.0264 0.0025 ( 49.98%) 0.7069* C 8 s( 36.55%)p 1.73( 63.35%)d 0.00( 0.10%) -0.0001 0.6042 -0.0197 -0.0005 -0.0009 -0.7893 0.0235 -0.0118 -0.0011 -0.0912 -0.0365 -0.0063 -0.0025 -0.0032 0.0001 -0.0001 0.0000 0.0112 0.0019 0.0001 0.0001 -0.0000 0.0000 0.0116 0.0119 -0.0252 0.0019 17. (1.73319) BD ( 2) C 7 - C 8 ( 51.01%) 0.7142* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0004 0.0019 0.0005 0.0001 -0.0055 -0.0028 -0.0011 0.0003 0.0020 0.0002 -0.0003 0.0003 0.9994 0.0208 0.0202 0.0016 -0.0001 0.0001 0.0125 0.0079 -0.0089 0.0007 -0.0002 0.0000 0.0015 -0.0006 ( 48.99%) 0.6999* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0004 0.0014 0.0005 0.0003 -0.0043 -0.0009 0.0014 0.0005 -0.0011 -0.0004 -0.0002 -0.0002 0.9993 0.0208 -0.0218 0.0006 0.0001 -0.0001 -0.0105 -0.0084 -0.0144 -0.0005 0.0002 -0.0000 0.0003 -0.0003 18. (1.97842) BD ( 1) C 7 - H 10 ( 60.09%) 0.7752* C 7 s( 28.20%)p 2.54( 71.76%)d 0.00( 0.04%) -0.0003 0.5307 0.0195 0.0001 -0.0010 -0.5169 -0.0132 0.0007 0.0020 0.6710 -0.0002 0.0009 -0.0028 -0.0040 0.0013 0.0007 0.0002 -0.0101 -0.0130 -0.0006 0.0005 0.0005 -0.0005 -0.0038 -0.0028 -0.0114 -0.0024 ( 39.91%) 0.6317* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0013 0.0009 0.0127 -0.0170 0.0006 19. (1.97623) BD ( 1) C 8 - H 9 ( 60.79%) 0.7797* C 8 s( 28.56%)p 2.50( 71.39%)d 0.00( 0.04%) -0.0003 0.5340 0.0209 -0.0002 -0.0006 0.3178 0.0040 0.0037 -0.0030 0.7828 0.0095 -0.0010 -0.0025 0.0024 0.0002 -0.0000 0.0000 0.0103 0.0083 0.0001 0.0000 0.0002 0.0000 -0.0056 -0.0092 -0.0112 -0.0024 ( 39.21%) 0.6262* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 0.0007 -0.0091 -0.0189 -0.0001 20. (1.98768) BD ( 1) N 11 - H 12 ( 68.52%) 0.8278* N 11 s( 24.86%)p 3.01( 74.92%)d 0.01( 0.22%) -0.0002 0.4986 0.0033 0.0031 -0.0001 -0.2915 0.0236 -0.0042 0.0004 -0.7568 0.0200 -0.0003 0.0002 0.3009 0.0002 0.0014 -0.0010 0.0021 0.0055 -0.0114 -0.0004 -0.0395 -0.0003 -0.0212 -0.0037 -0.0048 -0.0006 ( 31.48%) 0.5611* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0023 0.0004 0.0040 0.0159 -0.0096 21. (1.98742) BD ( 1) N 11 - H 13 ( 68.53%) 0.8278* N 11 s( 24.81%)p 3.02( 74.96%)d 0.01( 0.22%) -0.0003 0.4981 0.0034 0.0032 -0.0001 -0.4818 0.0281 -0.0040 0.0004 0.6418 -0.0132 -0.0007 -0.0001 0.3234 -0.0004 0.0015 -0.0010 -0.0122 -0.0065 -0.0219 -0.0006 0.0357 0.0003 -0.0161 -0.0003 -0.0028 -0.0006 ( 31.47%) 0.5610* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0024 0.0004 0.0081 -0.0140 -0.0101 22. (1.99925) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 23. (1.99971) CR ( 1) O 2 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 24. (1.99875) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 25. (1.99906) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 26. (1.99906) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 27. (1.99897) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 28. (1.99905) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0003 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 29. (1.99907) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 30. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0005 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 31. (1.96393) LP ( 1) O 2 s( 38.19%)p 1.62( 61.68%)d 0.00( 0.13%) -0.0002 0.6176 0.0213 -0.0009 0.0000 0.2675 0.0049 0.0043 0.0023 0.7382 0.0111 0.0074 0.0026 0.0043 0.0001 0.0001 0.0000 -0.0213 0.0018 -0.0001 0.0000 -0.0003 0.0000 0.0262 -0.0027 0.0113 0.0007 32. (1.85704) LP ( 2) O 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0012 0.0002 0.0000 -0.0000 -0.0023 -0.0002 -0.0001 0.0001 -0.0060 -0.0001 -0.0000 0.0000 0.9992 0.0069 0.0037 -0.0005 0.0002 -0.0000 -0.0116 -0.0009 -0.0363 0.0022 -0.0002 0.0000 -0.0005 0.0000 33. (1.87685) LP ( 1) N 11 s( 13.45%)p 6.43( 86.40%)d 0.01( 0.15%) 0.0003 0.3667 -0.0008 -0.0007 0.0004 -0.2461 -0.0060 -0.0050 0.0017 -0.0190 0.0000 -0.0008 0.0002 -0.8949 -0.0466 -0.0038 -0.0008 -0.0007 -0.0001 -0.0168 0.0009 -0.0014 0.0000 -0.0036 -0.0002 -0.0348 0.0053 34. (0.00259) RY*( 1) C 1 s( 20.51%)p 2.49( 51.03%)d 1.39( 28.47%) -0.0000 0.0076 0.4523 0.0135 -0.0148 -0.0115 -0.6116 -0.1511 0.0404 0.0535 0.2220 -0.2337 -0.0689 0.0004 -0.0003 -0.0031 -0.0006 0.1393 -0.0988 -0.0014 0.0007 0.0042 -0.0014 -0.4705 0.1589 0.0650 0.0682 35. (0.00205) RY*( 2) C 1 s( 0.00%)p 1.00( 28.44%)d 2.52( 71.56%) 0.0000 -0.0001 -0.0010 0.0014 0.0003 0.0003 -0.0037 -0.0027 -0.0004 0.0001 -0.0065 -0.0027 -0.0009 -0.0199 0.1829 0.5002 0.0178 -0.0024 0.0008 0.5288 -0.3083 -0.5835 0.0187 -0.0083 0.0020 -0.0051 0.0014 36. (0.00161) RY*( 3) C 1 s( 2.93%)p31.05( 90.90%)d 2.11( 6.17%) 0.0000 0.0226 0.1666 0.0196 -0.0253 -0.0440 0.2979 0.0105 0.1029 0.0262 0.8892 -0.1237 -0.0293 -0.0001 0.0096 0.0018 0.0009 -0.0065 0.0291 0.0044 -0.0030 -0.0049 0.0009 0.2308 -0.0821 0.0076 -0.0264 37. (0.00041) RY*( 4) C 1 s( 8.60%)p 6.49( 55.81%)d 4.14( 35.59%) -0.0000 -0.0029 0.2274 -0.1851 -0.0003 -0.0022 -0.4903 0.4987 0.0380 0.0131 0.0216 0.2580 0.0182 0.0000 0.0093 -0.0015 0.0021 -0.2564 0.1863 0.0016 -0.0017 -0.0037 0.0012 0.4412 0.0034 0.0966 -0.2268 38. (0.00033) RY*( 5) C 1 s( 0.00%)p 1.00( 91.87%)d 0.09( 8.13%) 0.0000 0.0001 0.0002 0.0021 0.0007 -0.0002 -0.0052 -0.0005 -0.0001 0.0003 0.0100 0.0087 -0.0046 0.0007 -0.8143 0.3606 -0.3541 -0.0027 0.0011 -0.1251 0.1900 -0.1702 0.0211 0.0044 -0.0002 0.0029 -0.0056 39. (0.00014) RY*( 6) C 1 s( 12.50%)p 2.70( 33.72%)d 4.30( 53.78%) -0.0000 0.0006 0.3435 -0.0833 -0.0087 0.0103 0.4348 0.2501 -0.1038 -0.0020 -0.1017 -0.0205 -0.2530 0.0000 -0.0025 -0.0024 0.0005 -0.4012 0.2096 -0.0010 -0.0001 -0.0005 0.0039 -0.4654 0.0645 0.2525 -0.2199 40. (0.00005) RY*( 7) C 1 s( 3.81%)p16.78( 63.88%)d 8.49( 32.32%) 41. (0.00000) RY*( 8) C 1 s( 35.74%)p 0.52( 18.72%)d 1.27( 45.54%) 42. (0.00001) RY*( 9) C 1 s( 0.85%)p99.99( 91.51%)d 9.01( 7.64%) 43. (0.00001) RY*(10) C 1 s( 89.56%)p 0.11( 10.01%)d 0.00( 0.43%) 44. (0.00001) RY*(11) C 1 s( 0.00%)p 1.00( 39.56%)d 1.53( 60.43%) 45. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 46. (0.00001) RY*(13) C 1 s( 23.11%)p 2.05( 47.47%)d 1.27( 29.42%) 47. (0.00000) RY*(14) C 1 s( 1.75%)p 3.27( 5.72%)d52.92( 92.53%) 48. (0.00001) RY*(15) C 1 s( 0.20%)p99.99( 96.97%)d14.26( 2.83%) 49. (0.00001) RY*(16) C 1 s( 0.00%)p 1.00( 9.29%)d 9.77( 90.71%) 50. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 31.49%)d 2.18( 68.51%) 51. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 52. (0.00000) RY*(19) C 1 s( 96.22%)p 0.03( 2.79%)d 0.01( 0.99%) 53. (0.00000) RY*(20) C 1 s( 0.60%)p33.32( 19.92%)d99.99( 79.49%) 54. (0.00000) RY*(21) C 1 s( 2.16%)p 2.07( 4.47%)d43.16( 93.37%) 55. (0.00000) RY*(22) C 1 s( 1.34%)p 5.60( 7.49%)d68.22( 91.18%) 56. (0.00429) RY*( 1) O 2 s( 17.43%)p 4.62( 80.53%)d 0.12( 2.03%) -0.0000 0.0034 0.4173 -0.0142 -0.0023 -0.0009 0.1124 -0.1134 0.0340 -0.0277 0.8768 0.0905 -0.0307 -0.0002 0.0006 0.0006 0.0000 0.0175 0.0843 -0.0001 0.0003 0.0004 0.0004 -0.0469 -0.0965 0.0351 0.0130 57. (0.00345) RY*( 2) O 2 s( 0.01%)p 1.00( 97.89%)d 0.02( 2.10%) -0.0000 -0.0000 0.0080 -0.0001 -0.0001 -0.0001 -0.0077 -0.0033 0.0020 -0.0002 -0.0039 0.0010 0.0004 -0.0025 0.9528 -0.2657 0.0206 -0.0003 0.0002 0.1151 -0.0212 0.0526 0.0677 0.0007 -0.0004 -0.0001 0.0013 58. (0.00106) RY*( 3) O 2 s( 0.49%)p99.99( 82.16%)d35.19( 17.35%) 0.0000 0.0182 0.0638 0.0187 0.0133 -0.0030 0.4553 -0.6322 -0.0448 -0.0072 -0.1571 -0.4274 0.0721 -0.0001 0.0005 -0.0037 0.0001 -0.0801 -0.0111 -0.0035 -0.0005 -0.0035 0.0015 -0.2501 -0.1169 0.2992 -0.0352 59. (0.00077) RY*( 4) O 2 s( 7.34%)p11.56( 84.80%)d 1.07( 7.86%) -0.0000 -0.0040 0.2597 0.0768 0.0019 -0.0323 -0.6158 -0.5800 0.0015 0.0061 -0.1497 0.3185 -0.0857 0.0001 -0.0117 -0.0040 -0.0006 -0.2771 0.0043 0.0044 0.0051 0.0028 -0.0030 0.0176 -0.0248 -0.0224 -0.0169 60. (0.00028) RY*( 5) O 2 s( 0.80%)p68.80( 55.37%)d54.46( 43.83%) 0.0000 0.0164 0.0824 0.0258 0.0181 0.0006 -0.5331 0.0785 -0.0888 0.0165 0.0782 -0.4954 0.0204 0.0006 -0.0210 -0.0529 0.0016 0.4330 0.0734 0.0398 0.0343 -0.0028 -0.0112 -0.4111 0.2337 0.1371 -0.0081 61. (0.00019) RY*( 6) O 2 s( 3.68%)p10.94( 40.23%)d15.26( 56.10%) -0.0000 -0.0013 0.1864 0.0445 -0.0045 0.0093 0.0810 0.0193 0.0409 -0.0075 -0.0880 0.0075 0.0265 0.0070 -0.2037 -0.5855 0.0259 0.0622 -0.0614 0.5327 0.4730 -0.0926 -0.1440 0.0958 -0.0334 -0.0777 0.0143 62. (0.00016) RY*( 7) O 2 s( 47.92%)p 0.29( 13.66%)d 0.80( 38.42%) -0.0000 0.0008 0.6475 0.2449 -0.0034 0.0347 0.1512 0.0201 0.0258 -0.0182 -0.2882 -0.0139 0.0559 -0.0028 0.0467 0.1502 -0.0063 0.4328 -0.2208 -0.1433 -0.1481 0.0097 0.0479 0.1849 -0.0106 -0.2591 0.0423 63. (0.00010) RY*( 8) O 2 s( 0.01%)p 1.00( 12.56%)d 6.96( 87.43%) 0.0000 0.0001 0.0071 0.0061 -0.0006 0.0016 0.0069 -0.0088 0.0078 -0.0003 -0.0055 0.0042 0.0064 0.0268 0.0830 0.3394 -0.0501 0.0288 -0.0122 0.0334 0.4580 0.7499 -0.3163 0.0092 -0.0003 0.0021 -0.0008 64. (0.00004) RY*( 9) O 2 s( 14.12%)p 1.97( 27.76%)d 4.11( 58.12%) 65. (0.00004) RY*(10) O 2 s( 7.07%)p10.96( 77.48%)d 2.19( 15.45%) 66. (0.00004) RY*(11) O 2 s( 4.55%)p 5.46( 24.84%)d15.54( 70.62%) 67. (0.00001) RY*(12) O 2 s( 3.37%)p11.70( 39.45%)d16.95( 57.17%) 68. (0.00000) RY*(13) O 2 s( 2.27%)p42.09( 95.41%)d 1.03( 2.33%) 69. (0.00001) RY*(14) O 2 s( 4.56%)p 1.25( 5.71%)d19.67( 89.73%) 70. (0.00000) RY*(15) O 2 s( 0.00%)p 1.00( 18.66%)d 4.36( 81.34%) 71. (0.00001) RY*(16) O 2 s( 0.00%)p 1.00( 29.35%)d 2.41( 70.65%) 72. (0.00000) RY*(17) O 2 s( 99.75%)p 0.00( 0.23%)d 0.00( 0.03%) 73. (0.00000) RY*(18) O 2 s( 0.00%)p 1.00( 0.68%)d99.99( 99.32%) 74. (0.00000) RY*(19) O 2 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 75. (0.00000) RY*(20) O 2 s( 3.35%)p 1.85( 6.21%)d26.98( 90.44%) 76. (0.00001) RY*(21) O 2 s( 82.86%)p 0.08( 6.91%)d 0.12( 10.23%) 77. (0.00000) RY*(22) O 2 s( 0.39%)p 2.70( 1.05%)d99.99( 98.56%) 78. (0.00661) RY*( 1) C 3 s( 0.57%)p99.99( 96.49%)d 5.11( 2.94%) 0.0000 -0.0447 0.0530 -0.0165 0.0259 -0.0120 -0.7734 -0.0467 0.0186 -0.0259 -0.5994 0.0164 0.0614 -0.0001 -0.0063 -0.0005 -0.0002 -0.1206 0.0292 -0.0010 0.0004 -0.0002 0.0007 -0.0316 0.1106 0.0003 -0.0279 79. (0.00410) RY*( 2) C 3 s( 0.22%)p99.99( 94.05%)d25.57( 5.73%) -0.0000 -0.0063 0.0376 0.0251 -0.0124 0.0161 -0.5673 0.0203 -0.0487 0.0004 0.7803 -0.0753 -0.0329 -0.0001 -0.0012 -0.0006 -0.0004 -0.1933 0.1241 -0.0022 0.0009 -0.0011 0.0009 -0.0333 0.0469 0.0315 0.0149 80. (0.00160) RY*( 3) C 3 s( 16.43%)p 0.15( 2.43%)d 4.94( 81.14%) -0.0000 0.0161 0.3794 0.1415 0.0110 0.0131 0.0174 0.0857 -0.0611 0.0118 -0.0070 0.0640 -0.0904 0.0002 -0.0168 0.0001 -0.0026 0.2724 -0.0298 -0.0109 -0.0049 -0.0023 -0.0034 -0.3596 0.3432 0.4929 0.4961 81. (0.00140) RY*( 4) C 3 s( 0.03%)p99.99( 14.11%)d99.99( 85.86%) -0.0000 0.0002 0.0134 -0.0079 -0.0035 0.0003 -0.0023 0.0098 0.0019 0.0000 -0.0002 0.0032 0.0023 0.0138 0.3062 -0.2166 -0.0112 0.0006 0.0051 0.9000 0.0048 0.1784 -0.1284 -0.0024 0.0043 0.0117 0.0046 82. (0.00073) RY*( 5) C 3 s( 32.54%)p 0.13( 4.30%)d 1.94( 63.16%) -0.0000 -0.0017 0.5683 -0.0492 0.0070 0.0137 0.0101 -0.1592 0.0736 0.0016 -0.0200 -0.0808 0.0702 0.0004 -0.0093 -0.0040 -0.0023 -0.0432 0.1343 -0.0030 -0.0046 0.0054 0.0002 -0.4186 -0.6470 -0.1066 -0.0804 83. (0.00060) RY*( 6) C 3 s( 0.53%)p63.22( 33.55%)d99.99( 65.92%) 0.0000 -0.0055 0.0514 -0.0477 0.0190 -0.0025 -0.0375 -0.1004 0.1633 0.0064 0.0573 0.3853 -0.3783 0.0014 -0.0484 -0.0015 -0.0111 -0.2740 -0.7510 0.0133 -0.0130 0.0160 -0.0252 -0.1217 -0.0488 -0.0362 -0.0200 84. (0.00051) RY*( 7) C 3 s( 1.63%)p45.79( 74.73%)d14.49( 23.64%) -0.0000 -0.0005 0.0924 -0.0845 -0.0254 0.0008 -0.0089 0.0198 0.0278 0.0014 0.0093 0.0557 -0.0311 -0.0152 0.8449 0.0343 0.1634 0.0328 -0.0195 -0.3347 0.1491 0.3071 0.0420 0.0393 0.0410 -0.0286 -0.0238 85. (0.00046) RY*( 8) C 3 s( 0.20%)p46.81( 9.29%)d99.99( 90.51%) -0.0000 -0.0002 0.0320 -0.0296 -0.0094 0.0003 -0.0028 0.0196 0.0149 0.0003 0.0009 -0.0079 -0.0165 -0.0124 0.2799 -0.0706 0.0921 -0.0045 -0.0419 0.1153 0.1014 -0.8223 0.4511 0.0053 0.0033 -0.0048 -0.0002 86. (0.00033) RY*( 9) C 3 s( 29.00%)p 0.62( 18.12%)d 1.82( 52.88%) -0.0000 -0.0013 0.5232 -0.1256 -0.0212 0.0050 0.0339 -0.2561 0.0897 0.0075 0.0587 0.2288 -0.1914 0.0017 -0.1156 0.0142 -0.0197 0.2296 0.1894 0.0418 0.0067 -0.0300 -0.0189 0.2644 0.4316 -0.2806 -0.3197 87. (0.00012) RY*(10) C 3 s( 12.52%)p 1.46( 18.23%)d 5.53( 69.26%) -0.0000 0.0029 -0.0620 0.3450 0.0483 0.0218 0.1986 -0.1533 -0.2983 0.0000 -0.0524 0.1293 0.0448 -0.0005 0.0738 -0.0544 0.0002 -0.5107 0.2056 -0.0261 -0.0943 0.0075 0.0520 -0.4516 0.3357 -0.1529 -0.1927 88. (0.00009) RY*(11) C 3 s( 0.12%)p99.99( 25.38%)d99.99( 74.50%) 89. (0.00008) RY*(12) C 3 s( 24.03%)p 2.83( 67.95%)d 0.33( 8.02%) 90. (0.00009) RY*(13) C 3 s( 13.95%)p 0.92( 12.81%)d 5.25( 73.24%) 91. (0.00003) RY*(14) C 3 s( 12.10%)p 5.65( 68.38%)d 1.61( 19.51%) 92. (0.00004) RY*(15) C 3 s( 48.50%)p 0.65( 31.62%)d 0.41( 19.89%) 93. (0.00001) RY*(16) C 3 s( 1.55%)p53.37( 82.74%)d10.13( 15.71%) 94. (0.00000) RY*(17) C 3 s( 77.89%)p 0.24( 18.39%)d 0.05( 3.73%) 95. (0.00000) RY*(18) C 3 s( 0.01%)p 1.00( 4.79%)d19.86( 95.20%) 96. (0.00001) RY*(19) C 3 s( 25.99%)p 1.93( 50.24%)d 0.91( 23.77%) 97. (0.00000) RY*(20) C 3 s( 0.07%)p99.99( 70.52%)d99.99( 29.41%) 98. (0.00000) RY*(21) C 3 s( 0.11%)p99.99( 98.85%)d 8.98( 1.03%) 99. (0.00000) RY*(22) C 3 s( 2.26%)p 1.34( 3.02%)d41.88( 94.72%) 100. (0.00482) RY*( 1) C 4 s( 0.18%)p99.99( 87.18%)d72.07( 12.64%) -0.0000 -0.0193 0.0290 -0.0229 0.0037 0.0191 -0.4889 0.0444 -0.0072 -0.0123 0.7770 -0.1583 0.0369 0.0003 -0.0092 -0.0003 -0.0034 -0.1622 0.3095 -0.0009 -0.0037 -0.0019 -0.0001 -0.0201 0.0368 0.0493 -0.0113 101. (0.00170) RY*( 2) C 4 s( 2.87%)p33.54( 96.26%)d 0.30( 0.87%) -0.0000 -0.0075 0.1692 0.0010 -0.0022 0.0299 0.8005 -0.1247 -0.2039 0.0243 0.4882 -0.0473 -0.1488 -0.0002 0.0185 -0.0007 0.0048 -0.0675 -0.0137 0.0081 0.0076 0.0083 0.0021 -0.0559 0.0012 0.0232 -0.0081 102. (0.00124) RY*( 3) C 4 s( 0.11%)p99.99( 89.94%)d87.87( 9.94%) -0.0000 -0.0007 0.0287 -0.0175 -0.0013 0.0008 -0.0148 0.0312 -0.0039 -0.0006 -0.0092 -0.0015 0.0151 -0.0194 0.8977 0.2940 0.0722 -0.0103 0.0114 0.2399 -0.0725 -0.1861 0.0404 0.0038 0.0003 -0.0086 0.0043 103. (0.00074) RY*( 4) C 4 s( 33.42%)p 0.44( 14.82%)d 1.55( 51.77%) -0.0000 -0.0015 0.5737 0.0495 -0.0512 0.0040 -0.0161 -0.2413 -0.0173 -0.0062 -0.2866 0.0407 0.0691 -0.0001 -0.0133 -0.0214 0.0092 -0.5639 0.4012 0.0196 0.0291 0.0468 0.0041 -0.0774 0.0956 -0.1202 0.0755 104. (0.00062) RY*( 5) C 4 s( 1.04%)p15.53( 16.22%)d79.19( 82.73%) -0.0000 -0.0016 0.0729 -0.0715 0.0050 0.0042 -0.0156 0.1821 -0.0440 -0.0016 0.0200 0.0467 0.0339 -0.0082 0.0546 -0.3181 0.1374 0.0592 -0.0529 0.6055 0.3550 0.5427 0.1812 -0.0095 0.0254 -0.0095 0.0136 105. (0.00039) RY*( 6) C 4 s( 17.01%)p 3.14( 53.37%)d 1.74( 29.62%) -0.0000 -0.0025 0.3956 -0.1111 0.0344 0.0131 -0.0570 0.6438 -0.2564 -0.0051 0.0238 0.1872 0.0801 0.0019 -0.0413 0.0753 -0.0274 0.0141 -0.2671 -0.1484 -0.0651 -0.0975 -0.0458 -0.2763 0.3304 0.0335 0.0121 106. (0.00025) RY*( 7) C 4 s( 33.10%)p 0.32( 10.75%)d 1.70( 56.15%) -0.0000 -0.0053 0.5716 -0.0191 0.0628 0.0169 -0.0658 -0.0809 -0.0391 -0.0107 0.0548 -0.1167 0.2560 0.0062 -0.0790 -0.0709 -0.0345 0.4158 -0.0948 0.1287 -0.1352 -0.1951 0.0506 0.4570 -0.3058 -0.0369 -0.0210 107. (0.00022) RY*( 8) C 4 s( 2.93%)p 5.91( 17.32%)d27.21( 79.75%) -0.0000 -0.0009 0.1577 0.0663 0.0056 0.0043 -0.0268 0.0054 -0.0062 -0.0030 0.0110 -0.0924 0.0475 -0.0192 0.1624 0.3638 0.0486 0.1041 -0.0452 -0.4978 0.3347 0.5774 -0.2199 0.1515 -0.1387 0.0173 -0.0240 108. (0.00019) RY*( 9) C 4 s( 23.83%)p 2.09( 49.80%)d 1.11( 26.38%) -0.0000 -0.0088 -0.1051 0.4763 0.0176 -0.0038 0.1354 0.4790 0.0044 0.0005 -0.0725 -0.4389 0.2207 0.0021 -0.0135 -0.0575 0.0002 -0.2502 0.0489 0.0250 -0.0212 -0.0583 0.0211 -0.0762 -0.4242 -0.0819 0.0371 109. (0.00007) RY*(10) C 4 s( 36.38%)p 0.73( 26.41%)d 1.02( 37.21%) 110. (0.00007) RY*(11) C 4 s( 2.24%)p 5.48( 12.29%)d38.11( 85.47%) 111. (0.00005) RY*(12) C 4 s( 0.45%)p82.33( 36.97%)d99.99( 62.58%) 112. (0.00004) RY*(13) C 4 s( 13.94%)p 1.99( 27.79%)d 4.18( 58.27%) 113. (0.00004) RY*(14) C 4 s( 19.72%)p 2.90( 57.14%)d 1.17( 23.14%) 114. (0.00002) RY*(15) C 4 s( 9.40%)p 7.07( 66.48%)d 2.57( 24.12%) 115. (0.00001) RY*(16) C 4 s( 0.15%)p99.99( 23.16%)d99.99( 76.69%) 116. (0.00001) RY*(17) C 4 s( 7.74%)p 8.78( 68.00%)d 3.13( 24.26%) 117. (0.00000) RY*(18) C 4 s( 0.01%)p99.99( 9.91%)d99.99( 90.08%) 118. (0.00001) RY*(19) C 4 s( 13.45%)p 1.37( 18.48%)d 5.06( 68.06%) 119. (0.00000) RY*(20) C 4 s( 81.79%)p 0.20( 16.43%)d 0.02( 1.77%) 120. (0.00000) RY*(21) C 4 s( 0.07%)p99.99( 97.95%)d30.31( 1.99%) 121. (0.00000) RY*(22) C 4 s( 0.30%)p11.67( 3.52%)d99.99( 96.18%) 122. (0.00565) RY*( 1) C 5 s( 1.51%)p56.91( 86.00%)d 8.26( 12.49%) -0.0000 0.0193 0.1193 0.0211 0.0077 0.0093 -0.4584 0.0010 0.0220 0.0271 -0.8004 0.0801 -0.0274 -0.0006 0.0256 -0.0082 0.0075 -0.1266 0.2281 0.0098 0.0003 0.0087 -0.0092 0.1199 -0.2006 -0.0432 0.0092 123. (0.00238) RY*( 2) C 5 s( 0.21%)p99.99( 98.37%)d 6.59( 1.42%) -0.0000 -0.0105 0.0259 -0.0250 0.0272 -0.0355 -0.8379 0.1407 0.1546 0.0180 0.4789 -0.0538 0.0032 -0.0039 0.0568 -0.0273 0.0136 0.0152 -0.0732 -0.0085 -0.0185 0.0391 -0.0193 0.0202 -0.0653 0.0368 -0.0150 124. (0.00098) RY*( 3) C 5 s( 17.12%)p 3.51( 60.02%)d 1.34( 22.86%) 0.0000 0.0009 0.4125 -0.0304 0.0089 0.0087 0.1139 -0.1244 -0.0634 0.0048 0.1308 -0.0445 -0.0000 -0.0163 0.7292 0.0753 0.1043 -0.1893 0.0678 -0.1976 -0.0903 -0.1600 0.0643 0.2980 -0.1298 0.0601 -0.0443 125. (0.00090) RY*( 4) C 5 s( 39.44%)p 0.86( 33.81%)d 0.68( 26.75%) 0.0000 0.0024 0.6252 -0.0555 0.0215 0.0145 0.0905 -0.0122 -0.0946 0.0070 0.1608 -0.0286 -0.0286 0.0065 -0.5271 -0.1153 -0.0435 -0.2540 0.0525 0.0997 -0.0469 0.2698 -0.0751 0.2772 -0.1687 0.0494 -0.0447 126. (0.00047) RY*( 5) C 5 s( 0.67%)p10.83( 7.27%)d99.99( 92.06%) 0.0000 -0.0013 0.0791 -0.0084 -0.0196 0.0025 -0.0046 0.0911 -0.0642 0.0006 0.0453 -0.1037 -0.0205 0.0108 -0.0341 0.1355 -0.1654 -0.0552 -0.0125 0.4220 0.6486 -0.5446 -0.0262 0.1023 -0.1038 -0.0058 0.0032 127. (0.00035) RY*( 6) C 5 s( 23.44%)p 1.04( 24.33%)d 2.23( 52.23%) 0.0000 0.0031 0.4544 0.1671 -0.0020 0.0210 -0.0378 0.3628 -0.2606 0.0102 -0.1526 -0.0784 0.0330 -0.0010 -0.0265 0.1030 0.0030 0.2927 -0.4504 -0.2074 -0.0652 -0.1483 0.1271 -0.3809 -0.0195 -0.0516 0.0147 128. (0.00030) RY*( 7) C 5 s( 0.84%)p32.47( 27.42%)d84.95( 71.74%) -0.0000 -0.0027 0.0290 0.0851 0.0190 -0.0019 0.0183 -0.0252 -0.0944 -0.0013 -0.0838 -0.0540 0.1565 -0.0012 0.3032 -0.3549 0.1093 0.2535 -0.3130 0.5866 -0.0439 0.2959 -0.3173 0.0996 -0.0588 -0.0795 0.0349 129. (0.00015) RY*( 8) C 5 s( 27.93%)p 0.46( 12.93%)d 2.12( 59.14%) 0.0000 -0.0228 -0.2743 0.4511 -0.0067 -0.0045 0.0308 0.2191 -0.0959 -0.0209 0.0248 -0.2511 -0.0080 0.0017 -0.0604 0.0569 -0.0110 -0.2648 -0.1989 -0.1433 -0.0585 0.0259 0.0588 0.4101 -0.1171 -0.5051 0.1287 130. (0.00012) RY*( 9) C 5 s( 4.62%)p12.39( 57.26%)d 8.24( 38.11%) 0.0000 0.0033 0.0978 0.1914 -0.0051 0.0180 0.0943 0.3716 0.3166 -0.0057 0.0158 0.1365 -0.5181 0.0005 0.1220 -0.1205 0.0916 -0.3803 0.0709 0.2962 -0.1794 -0.0639 -0.0300 -0.2857 0.1551 -0.0298 0.0040 131. (0.00007) RY*(10) C 5 s( 39.17%)p 0.79( 30.82%)d 0.77( 30.01%) 132. (0.00007) RY*(11) C 5 s( 11.33%)p 2.08( 23.52%)d 5.75( 65.15%) 133. (0.00004) RY*(12) C 5 s( 15.16%)p 2.96( 44.86%)d 2.64( 39.98%) 134. (0.00004) RY*(13) C 5 s( 1.05%)p32.69( 34.36%)d61.45( 64.59%) 135. (0.00001) RY*(14) C 5 s( 9.64%)p 5.63( 54.27%)d 3.74( 36.08%) 136. (0.00000) RY*(15) C 5 s( 86.27%)p 0.11( 9.45%)d 0.05( 4.28%) 137. (0.00000) RY*(16) C 5 s( 2.27%)p32.99( 74.87%)d10.07( 22.86%) 138. (0.00000) RY*(17) C 5 s( 2.11%)p12.67( 26.70%)d33.77( 71.19%) 139. (0.00001) RY*(18) C 5 s( 1.76%)p37.72( 66.22%)d18.25( 32.03%) 140. (0.00000) RY*(19) C 5 s( 0.08%)p99.99( 94.94%)d62.30( 4.98%) 141. (0.00001) RY*(20) C 5 s( 14.31%)p 1.96( 28.02%)d 4.03( 57.67%) 142. (0.00000) RY*(21) C 5 s( 0.46%)p 9.10( 4.23%)d99.99( 95.31%) 143. (0.00000) RY*(22) C 5 s( 0.73%)p 0.70( 0.51%)d99.99( 98.76%) 144. (0.00490) RY*( 1) C 6 s( 1.15%)p75.27( 86.92%)d10.33( 11.93%) -0.0000 -0.0370 0.0920 0.0389 0.0144 0.0033 0.9063 0.0131 -0.0080 -0.0000 0.1673 -0.0256 -0.0065 0.0022 0.1366 -0.0060 0.0097 -0.0149 0.0623 -0.0007 -0.0601 -0.0032 -0.0090 -0.0679 0.2654 0.1394 0.1302 145. (0.00423) RY*( 2) C 6 s( 0.02%)p99.99( 94.28%)d99.99( 5.69%) 0.0000 0.0020 -0.0004 0.0152 0.0019 -0.0015 -0.1803 0.0214 0.0096 0.0033 0.9383 -0.1643 -0.0465 0.0011 -0.0091 0.0013 -0.0011 0.0894 -0.2070 -0.0016 0.0106 -0.0119 -0.0517 -0.0241 0.0492 0.0057 0.0108 146. (0.00168) RY*( 3) C 6 s( 13.55%)p 3.31( 44.79%)d 3.08( 41.66%) 0.0000 0.0202 0.3377 0.1442 -0.0148 -0.0186 -0.1270 -0.2426 0.2077 -0.0022 -0.0344 -0.0443 0.0203 0.0034 -0.5634 -0.0598 -0.0700 0.0242 0.1109 0.1873 0.1739 0.0059 0.0316 0.0970 0.3402 0.2866 0.3607 147. (0.00109) RY*( 4) C 6 s( 4.08%)p 2.64( 10.80%)d20.84( 85.12%) 0.0000 0.0035 0.1963 -0.0457 0.0150 -0.0101 0.0163 -0.0742 -0.1050 0.0009 0.0314 0.0970 -0.0437 0.0094 -0.1260 0.2506 -0.0021 -0.0505 0.0364 -0.7806 0.2251 0.0018 -0.0152 -0.2535 -0.2490 0.1018 0.2245 148. (0.00099) RY*( 5) C 6 s( 0.01%)p 1.00( 44.84%)d 1.23( 55.15%) 0.0000 0.0011 0.0088 -0.0025 0.0030 0.0006 0.0230 0.0543 -0.0545 -0.0138 -0.2345 -0.5513 0.2835 0.0008 -0.0253 0.0427 -0.0010 -0.1050 -0.6911 -0.1343 0.0465 -0.0936 -0.0268 0.0052 0.1805 0.0078 0.0232 149. (0.00064) RY*( 6) C 6 s( 30.95%)p 0.16( 4.95%)d 2.07( 64.09%) 0.0000 -0.0059 0.5469 -0.1020 0.0016 -0.0064 0.1055 0.1106 -0.0350 -0.0019 0.0078 -0.0022 -0.0082 -0.0058 -0.0862 -0.1289 -0.0263 -0.0961 -0.1936 0.3917 -0.0351 -0.0521 0.0371 -0.3497 -0.5596 -0.0063 0.0042 150. (0.00043) RY*( 7) C 6 s( 0.35%)p 8.87( 3.12%)d99.99( 96.53%) -0.0000 -0.0007 0.0578 -0.0116 -0.0063 -0.0005 0.0104 -0.0141 -0.0012 0.0012 -0.0050 0.1092 0.1373 0.0061 0.0054 0.0045 -0.0036 -0.0653 -0.1228 0.0302 0.0372 0.8710 -0.4294 0.0174 0.0055 -0.0037 -0.0163 151. (0.00043) RY*( 8) C 6 s( 20.91%)p 2.43( 50.87%)d 1.35( 28.22%) 0.0000 0.0192 0.4467 0.0947 0.0162 -0.0117 -0.2882 0.0074 0.1169 -0.0014 -0.0519 -0.0119 0.0072 -0.0171 0.6255 0.0138 0.1307 -0.0141 0.0533 -0.0880 -0.3637 -0.0039 -0.0102 -0.0091 0.2024 0.2300 0.2123 152. (0.00013) RY*( 9) C 6 s( 42.62%)p 0.22( 9.51%)d 1.12( 47.86%) -0.0000 -0.0114 0.4702 -0.3838 -0.2403 -0.0042 0.0638 -0.2349 -0.1448 0.0025 0.0458 -0.0144 -0.0823 0.0005 -0.0432 0.0539 0.0322 -0.0773 0.0253 -0.1208 -0.0033 -0.0194 0.0492 0.4805 0.1241 -0.3053 -0.3394 153. (0.00013) RY*(10) C 6 s( 3.09%)p 5.40( 16.67%)d25.97( 80.24%) -0.0000 0.0007 -0.1127 0.1186 0.0643 -0.0018 -0.0148 0.0089 0.0660 0.0155 0.0542 -0.1137 -0.3819 0.0003 -0.0015 -0.0083 -0.0055 -0.8509 0.0007 0.0051 -0.0309 0.1193 0.1986 0.1238 -0.0516 0.0450 0.0606 154. (0.00009) RY*(11) C 6 s( 36.84%)p 0.29( 10.77%)d 1.42( 52.39%) 155. (0.00004) RY*(12) C 6 s( 3.51%)p24.57( 86.25%)d 2.92( 10.23%) 156. (0.00004) RY*(13) C 6 s( 24.84%)p 0.63( 15.72%)d 2.39( 59.44%) 157. (0.00003) RY*(14) C 6 s( 1.33%)p59.17( 78.89%)d14.84( 19.78%) 158. (0.00000) RY*(15) C 6 s( 6.29%)p 6.70( 42.17%)d 8.19( 51.54%) 159. (0.00000) RY*(16) C 6 s( 2.71%)p 7.80( 21.13%)d28.09( 76.15%) 160. (0.00001) RY*(17) C 6 s( 0.03%)p99.99( 90.29%)d99.99( 9.68%) 161. (0.00000) RY*(18) C 6 s( 0.06%)p22.05( 1.42%)d99.99( 98.51%) 162. (0.00000) RY*(19) C 6 s( 0.11%)p99.99( 99.09%)d 7.35( 0.80%) 163. (0.00001) RY*(20) C 6 s( 0.58%)p99.99( 58.22%)d71.27( 41.20%) 164. (0.00000) RY*(21) C 6 s( 86.25%)p 0.01( 0.51%)d 0.15( 13.23%) 165. (0.00001) RY*(22) C 6 s( 20.94%)p 1.37( 28.75%)d 2.40( 50.31%) 166. (0.00548) RY*( 1) C 7 s( 1.42%)p60.19( 85.19%)d 9.46( 13.40%) -0.0000 0.0186 0.1154 0.0162 0.0149 0.0128 -0.7007 0.0226 0.0186 -0.0256 0.5892 -0.0984 0.0420 -0.0026 0.0230 -0.0098 0.0070 0.1781 -0.3085 0.0118 -0.0041 -0.0088 0.0086 0.0401 -0.0563 -0.0443 0.0069 167. (0.00225) RY*( 2) C 7 s( 0.63%)p99.99( 97.76%)d 2.58( 1.61%) 0.0000 -0.0119 0.0686 -0.0158 0.0339 -0.0286 -0.6270 0.1022 0.1595 -0.0264 -0.7295 0.1039 0.0412 -0.0021 0.0339 -0.0330 0.0090 -0.0197 0.0535 0.0022 -0.0227 -0.0449 0.0144 0.0270 -0.0835 0.0458 -0.0191 168. (0.00082) RY*( 3) C 7 s( 7.92%)p 7.76( 61.43%)d 3.87( 30.65%) -0.0000 0.0008 0.2805 -0.0209 0.0085 0.0032 0.1278 -0.1360 -0.0375 -0.0024 -0.1093 -0.0037 0.0113 -0.0144 0.7335 0.1559 0.0585 0.3229 -0.1724 -0.2313 0.1088 0.2693 -0.0528 0.1483 -0.0347 0.0778 -0.0507 169. (0.00080) RY*( 4) C 7 s( 36.76%)p 0.67( 24.67%)d 1.05( 38.56%) -0.0000 0.0041 0.6040 -0.0380 0.0367 0.0115 0.1940 -0.0585 -0.0722 -0.0019 -0.1330 -0.0484 0.0442 0.0086 -0.3957 -0.1470 -0.0074 0.4348 -0.2093 0.0466 -0.1684 -0.3074 0.0028 0.1003 -0.0530 0.0978 -0.0727 170. (0.00046) RY*( 5) C 7 s( 0.81%)p 3.26( 2.66%)d99.99( 96.53%) -0.0000 -0.0008 0.0899 0.0062 -0.0054 0.0017 0.0352 0.0567 -0.0525 0.0014 -0.0312 0.0997 0.0003 -0.0078 -0.0374 -0.0127 -0.0827 0.1086 -0.0280 0.7491 0.3572 0.3866 0.3140 0.0750 -0.1010 -0.0030 0.0026 171. (0.00036) RY*( 6) C 7 s( 27.46%)p 1.14( 31.35%)d 1.50( 41.18%) -0.0000 0.0066 0.5077 0.1287 -0.0157 0.0248 -0.0398 0.3466 -0.2260 -0.0029 0.1150 0.2270 -0.0023 0.0024 -0.1541 0.2185 -0.0623 -0.2768 0.2502 -0.2577 0.1682 0.2499 -0.1176 -0.2160 -0.2272 0.0507 -0.0288 172. (0.00030) RY*( 7) C 7 s( 3.97%)p 9.98( 39.66%)d14.18( 56.36%) -0.0000 0.0022 0.1811 0.0823 -0.0135 0.0046 -0.0293 -0.0578 -0.1532 -0.0017 0.1433 0.1377 -0.2413 -0.0051 0.3792 -0.3292 0.1381 -0.2451 0.3222 0.2527 -0.3354 -0.2993 0.0939 0.1819 -0.3016 0.0257 -0.0168 173. (0.00015) RY*( 8) C 7 s( 28.02%)p 0.78( 21.95%)d 1.79( 50.03%) 0.0000 -0.0134 -0.3457 0.4003 0.0168 -0.0098 0.0006 0.0968 -0.1652 0.0176 -0.0111 0.3542 -0.1866 0.0032 -0.1220 0.0758 -0.0370 0.4951 0.1150 -0.1601 0.0635 -0.0569 -0.0239 0.2328 -0.2988 -0.2544 0.0153 174. (0.00013) RY*( 9) C 7 s( 10.11%)p 4.85( 49.09%)d 4.03( 40.79%) -0.0000 -0.0042 0.0115 0.3168 0.0250 0.0116 0.0802 0.3592 0.1359 0.0150 0.0180 -0.0001 0.5071 0.0001 0.2020 -0.1682 0.1008 0.2241 0.0941 0.1799 -0.3000 0.0382 -0.0914 -0.4031 0.1063 -0.2003 0.0523 175. (0.00007) RY*(10) C 7 s( 26.53%)p 2.06( 54.57%)d 0.71( 18.89%) 176. (0.00006) RY*(11) C 7 s( 9.70%)p 0.74( 7.20%)d 8.57( 83.11%) 177. (0.00004) RY*(12) C 7 s( 1.80%)p21.72( 39.13%)d32.78( 59.06%) 178. (0.00003) RY*(13) C 7 s( 17.74%)p 2.24( 39.74%)d 2.40( 42.52%) 179. (0.00001) RY*(14) C 7 s( 32.38%)p 0.86( 27.88%)d 1.23( 39.74%) 180. (0.00001) RY*(15) C 7 s( 2.22%)p12.72( 28.29%)d31.24( 69.49%) 181. (0.00000) RY*(16) C 7 s( 3.63%)p 5.28( 19.19%)d21.25( 77.18%) 182. (0.00001) RY*(17) C 7 s( 0.95%)p82.92( 78.39%)d21.86( 20.66%) 183. (0.00000) RY*(18) C 7 s( 1.49%)p 3.87( 5.76%)d62.29( 92.75%) 184. (0.00000) RY*(19) C 7 s( 0.37%)p99.99( 76.38%)d62.07( 23.25%) 185. (0.00000) RY*(20) C 7 s( 0.06%)p99.99( 97.43%)d39.09( 2.50%) 186. (0.00000) RY*(21) C 7 s( 86.00%)p 0.12( 10.02%)d 0.05( 3.98%) 187. (0.00000) RY*(22) C 7 s( 0.16%)p15.06( 2.39%)d99.99( 97.45%) 188. (0.00606) RY*( 1) C 8 s( 0.13%)p99.99( 89.67%)d78.25( 10.19%) -0.0000 0.0180 0.0079 0.0302 0.0015 -0.0039 0.5318 0.0249 -0.0284 -0.0262 0.7776 0.0736 0.0412 0.0006 0.0066 0.0004 0.0031 -0.1003 0.1953 0.0017 0.0039 -0.0020 0.0009 0.1163 -0.1814 -0.0806 0.0283 189. (0.00281) RY*( 2) C 8 s( 1.99%)p48.18( 95.75%)d 1.14( 2.26%) 0.0000 0.0090 0.1398 0.0152 -0.0052 -0.0447 -0.8101 -0.1254 0.1186 0.0073 0.5173 0.0436 -0.0030 -0.0008 -0.0015 -0.0026 0.0001 -0.0970 0.1132 -0.0031 -0.0028 0.0024 0.0007 -0.0068 0.0102 -0.0137 0.0017 190. (0.00085) RY*( 3) C 8 s( 0.47%)p99.99( 66.54%)d69.74( 32.99%) -0.0000 0.0001 0.0670 0.0150 0.0047 -0.0013 0.0007 0.0410 0.0155 -0.0014 -0.0141 -0.0176 0.0072 -0.0188 0.7676 -0.2700 0.0223 -0.0107 -0.0013 -0.1170 -0.2869 0.4808 -0.0373 0.0285 -0.0198 0.0028 -0.0073 191. (0.00079) RY*( 4) C 8 s( 47.29%)p 0.21( 9.71%)d 0.91( 43.01%) 0.0000 0.0035 0.6866 -0.0265 0.0279 -0.0086 0.0319 0.0809 0.0658 -0.0096 -0.2367 0.0047 0.1395 -0.0002 -0.0956 0.0056 -0.0192 -0.4072 0.1897 -0.0571 -0.0232 -0.0259 0.0171 0.4054 -0.2196 0.0796 -0.0673 192. (0.00047) RY*( 5) C 8 s( 2.89%)p 7.30( 21.08%)d26.33( 76.03%) 0.0000 -0.0013 0.0510 0.1621 -0.0015 -0.0052 -0.0054 0.2207 0.0804 -0.0014 0.0624 -0.0563 0.0000 -0.0094 -0.3036 -0.1921 -0.1392 0.1444 -0.1563 -0.7064 -0.3964 -0.0351 0.2148 -0.0679 -0.0042 -0.0752 0.0351 193. (0.00040) RY*( 6) C 8 s( 6.85%)p 4.57( 31.33%)d 9.03( 61.83%) 0.0000 -0.0107 0.2225 0.1361 -0.0178 -0.0096 -0.0234 0.3736 0.3314 0.0001 0.0879 -0.1654 -0.1262 0.0034 0.0598 0.0850 0.0374 0.2614 -0.5175 0.2629 0.1341 0.0010 -0.0790 0.1664 -0.1739 -0.3283 0.1520 194. (0.00019) RY*( 7) C 8 s( 18.13%)p 1.77( 32.09%)d 2.75( 49.78%) 0.0000 0.0077 0.3775 0.1818 -0.0752 -0.0146 0.0417 0.2020 -0.1730 -0.0128 0.0691 -0.1028 0.3859 -0.0073 0.2563 0.0515 0.1242 0.1071 0.0136 -0.1004 0.3017 -0.2630 0.0757 -0.5218 0.1547 0.1165 -0.0191 195. (0.00016) RY*( 8) C 8 s( 3.83%)p 6.32( 24.24%)d18.77( 71.93%) 0.0000 0.0029 0.1834 0.0617 -0.0292 -0.0103 0.0308 0.1516 -0.1083 -0.0042 0.0412 -0.0108 0.1785 0.0164 -0.3810 0.0406 -0.1606 -0.0420 0.0043 0.3885 -0.3703 0.4822 -0.2278 -0.3585 0.1246 0.0221 0.0227 196. (0.00011) RY*( 9) C 8 s( 19.92%)p 0.82( 16.32%)d 3.20( 63.76%) 0.0000 -0.0206 -0.2738 0.3425 0.0807 -0.0086 -0.0886 0.2654 -0.2664 0.0267 -0.0760 -0.0626 -0.0113 -0.0012 0.0542 0.0097 0.0174 -0.6339 -0.0021 -0.0104 0.0504 -0.0493 0.0143 -0.0442 0.0523 -0.4505 0.1510 197. (0.00009) RY*(10) C 8 s( 39.81%)p 0.21( 8.18%)d 1.31( 52.01%) 198. (0.00005) RY*(11) C 8 s( 12.35%)p 1.96( 24.25%)d 5.13( 63.40%) 199. (0.00003) RY*(12) C 8 s( 5.52%)p11.15( 61.58%)d 5.96( 32.90%) 200. (0.00003) RY*(13) C 8 s( 5.50%)p12.54( 68.93%)d 4.65( 25.57%) 201. (0.00002) RY*(14) C 8 s( 3.70%)p19.66( 72.84%)d 6.33( 23.46%) 202. (0.00001) RY*(15) C 8 s( 13.22%)p 1.30( 17.22%)d 5.26( 69.56%) 203. (0.00001) RY*(16) C 8 s( 5.90%)p10.34( 61.03%)d 5.60( 33.07%) 204. (0.00000) RY*(17) C 8 s( 0.03%)p99.99( 17.62%)d99.99( 82.35%) 205. (0.00000) RY*(18) C 8 s( 0.00%)p 1.00( 4.03%)d23.84( 95.97%) 206. (0.00000) RY*(19) C 8 s( 86.07%)p 0.13( 11.06%)d 0.03( 2.88%) 207. (0.00000) RY*(20) C 8 s( 0.00%)p 1.00( 88.49%)d 0.13( 11.50%) 208. (0.00001) RY*(21) C 8 s( 25.66%)p 2.62( 67.23%)d 0.28( 7.11%) 209. (0.00000) RY*(22) C 8 s( 0.86%)p12.78( 11.03%)d99.99( 88.11%) 210. (0.00090) RY*( 1) H 9 s( 99.72%)p 0.00( 0.28%) -0.0025 0.9986 -0.0008 -0.0310 -0.0432 0.0005 211. (0.00021) RY*( 2) H 9 s( 0.21%)p99.99( 99.79%) 0.0002 0.0011 0.0457 -0.0021 0.0153 -0.9988 212. (0.00016) RY*( 3) H 9 s( 91.93%)p 0.09( 8.07%) 0.0047 0.0131 0.9587 0.0060 0.2800 0.0481 213. (0.00005) RY*( 4) H 9 s( 8.08%)p11.37( 91.92%) 214. (0.00004) RY*( 5) H 9 s( 0.11%)p99.99( 99.89%) 215. (0.00079) RY*( 1) H 10 s( 99.49%)p 0.01( 0.51%) -0.0009 0.9975 0.0027 -0.0257 0.0049 -0.0663 216. (0.00023) RY*( 2) H 10 s( 0.52%)p99.99( 99.48%) -0.0011 0.0674 -0.0260 0.0448 0.0062 0.9964 217. (0.00016) RY*( 3) H 10 s( 85.55%)p 0.17( 14.45%) 0.0073 -0.0077 0.9249 -0.2290 0.3016 0.0331 218. (0.00005) RY*( 4) H 10 s( 8.60%)p10.62( 91.40%) 219. (0.00004) RY*( 5) H 10 s( 5.88%)p16.01( 94.12%) 220. (0.00276) RY*( 1) N 11 s( 3.49%)p24.92( 86.97%)d 2.73( 9.54%) 0.0000 -0.0112 0.1612 -0.0937 0.0032 0.0020 -0.1000 0.0113 0.0161 0.0036 0.1412 -0.0168 -0.0091 0.0394 -0.9105 0.0845 -0.0358 -0.0146 -0.0206 0.2820 0.0994 0.0227 0.0206 -0.0281 0.0175 -0.0460 0.0351 221. (0.00234) RY*( 2) N 11 s( 0.05%)p99.99( 95.22%)d97.35( 4.73%) -0.0000 0.0018 -0.0143 0.0167 0.0002 -0.0037 -0.1158 0.0176 0.0010 0.0255 0.9495 -0.0919 -0.0786 -0.0052 0.1464 -0.0124 0.0059 -0.0080 -0.1780 -0.0344 -0.0243 -0.0947 0.0481 0.0100 0.0479 0.0097 -0.0051 222. (0.00032) RY*( 3) N 11 s( 9.81%)p 4.02( 39.47%)d 5.17( 50.73%) 0.0000 -0.0120 0.3057 -0.0589 -0.0314 -0.0389 -0.4598 -0.3207 -0.2121 -0.0045 -0.0709 -0.1459 0.0339 0.0229 0.0708 -0.0287 -0.0021 -0.0942 0.0268 -0.0822 -0.0228 -0.0716 0.0370 0.5410 -0.1013 -0.4129 0.1026 223. (0.00029) RY*( 4) N 11 s( 0.97%)p21.79( 21.18%)d80.10( 77.85%) -0.0000 0.0008 0.0957 -0.0184 0.0149 0.0173 0.2558 0.1080 0.0373 0.0044 0.0232 -0.2917 0.2164 -0.0102 0.0068 0.0180 0.0048 -0.8318 0.1772 0.0259 -0.0242 -0.1716 0.1177 0.0378 -0.0309 0.0888 -0.0195 224. (0.00017) RY*( 5) N 11 s( 41.04%)p 0.92( 37.68%)d 0.52( 21.27%) -0.0000 -0.0225 0.6233 -0.1465 0.0036 0.0300 0.5368 -0.2768 0.0092 0.0045 0.0686 0.0310 -0.0543 -0.0072 0.0473 0.0103 0.0064 0.1173 -0.0554 -0.1523 -0.0419 0.0119 -0.0286 -0.2891 -0.0335 -0.2822 0.0751 225. (0.00007) RY*( 6) N 11 s( 14.26%)p 4.90( 69.88%)d 1.11( 15.86%) 226. (0.00006) RY*( 7) N 11 s( 0.37%)p13.00( 4.87%)d99.99( 94.76%) 227. (0.00004) RY*( 8) N 11 s( 32.29%)p 1.08( 34.79%)d 1.02( 32.92%) 228. (0.00000) RY*( 9) N 11 s( 0.13%)p99.99( 94.46%)d41.08( 5.40%) 229. (0.00000) RY*(10) N 11 s( 99.79%)p 0.00( 0.10%)d 0.00( 0.11%) 230. (0.00000) RY*(11) N 11 s( 1.14%)p85.78( 98.06%)d 0.69( 0.79%) 231. (0.00000) RY*(12) N 11 s( 0.45%)p99.99( 99.35%)d 0.43( 0.20%) 232. (0.00001) RY*(13) N 11 s( 3.95%)p15.38( 60.67%)d 8.97( 35.38%) 233. (0.00000) RY*(14) N 11 s( 0.01%)p99.99( 4.42%)d99.99( 95.57%) 234. (0.00000) RY*(15) N 11 s( 0.82%)p19.00( 15.66%)d99.99( 83.52%) 235. (0.00000) RY*(16) N 11 s( 0.25%)p 5.49( 1.38%)d99.99( 98.37%) 236. (0.00001) RY*(17) N 11 s( 90.56%)p 0.04( 3.32%)d 0.07( 6.12%) 237. (0.00000) RY*(18) N 11 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 238. (0.00000) RY*(19) N 11 s( 0.41%)p99.99( 44.13%)d99.99( 55.46%) 239. (0.00000) RY*(20) N 11 s( 0.06%)p13.44( 0.79%)d99.99( 99.15%) 240. (0.00000) RY*(21) N 11 s( 0.03%)p99.99( 87.50%)d99.99( 12.47%) 241. (0.00000) RY*(22) N 11 s( 0.28%)p 1.19( 0.33%)d99.99( 99.39%) 242. (0.00078) RY*( 1) H 12 s( 88.20%)p 0.13( 11.80%) -0.0030 0.9386 0.0311 0.3194 0.0420 0.1195 243. (0.00047) RY*( 2) H 12 s( 14.38%)p 5.96( 85.62%) 0.0065 -0.1701 0.3388 0.1093 0.1317 0.9094 244. (0.00021) RY*( 3) H 12 s( 76.64%)p 0.30( 23.36%) 0.0026 -0.0068 0.8754 0.0909 -0.3809 -0.2832 245. (0.00011) RY*( 4) H 12 s( 12.29%)p 7.14( 87.71%) 0.0006 0.2885 0.1992 -0.9154 0.1877 0.0625 246. (0.00002) RY*( 5) H 12 s( 8.53%)p10.73( 91.47%) 247. (0.00080) RY*( 1) H 13 s( 89.38%)p 0.12( 10.62%) -0.0032 0.9450 0.0284 0.3083 0.0448 0.0958 248. (0.00047) RY*( 2) H 13 s( 14.22%)p 6.03( 85.78%) 0.0064 -0.1505 0.3457 0.1653 -0.1152 0.9040 249. (0.00021) RY*( 3) H 13 s( 75.75%)p 0.32( 24.25%) 0.0026 -0.0142 0.8702 -0.0074 0.4034 -0.2824 250. (0.00012) RY*( 4) H 13 s( 12.29%)p 7.14( 87.71%) 0.0009 0.2797 0.2114 -0.8369 -0.4153 0.0658 251. (0.00002) RY*( 5) H 13 s( 8.40%)p10.90( 91.60%) 252. (0.00089) RY*( 1) H 14 s( 99.74%)p 0.00( 0.26%) -0.0013 0.9987 0.0015 0.0037 -0.0046 -0.0504 253. (0.00024) RY*( 2) H 14 s( 0.30%)p99.99( 99.70%) -0.0010 0.0502 -0.0220 0.0493 0.0039 0.9973 254. (0.00016) RY*( 3) H 14 s( 87.09%)p 0.15( 12.91%) 0.0068 -0.0009 0.9332 -0.1445 -0.3277 0.0291 255. (0.00004) RY*( 4) H 14 s( 11.02%)p 8.08( 88.98%) 256. (0.00004) RY*( 5) H 14 s( 1.90%)p51.68( 98.10%) 257. (0.00087) RY*( 1) H 15 s( 99.23%)p 0.01( 0.77%) -0.0016 0.9961 0.0023 -0.0728 -0.0487 -0.0011 258. (0.00025) RY*( 2) H 15 s( 0.04%)p99.99( 99.96%) 0.0000 -0.0015 0.0197 -0.0005 -0.0074 -0.9998 259. (0.00015) RY*( 3) H 15 s( 95.51%)p 0.05( 4.49%) 0.0030 -0.0112 0.9772 0.0184 -0.2102 0.0208 260. (0.00006) RY*( 4) H 15 s( 4.64%)p20.55( 95.36%) 261. (0.00003) RY*( 5) H 15 s( 0.63%)p99.99( 99.37%) 262. (0.00039) RY*( 1) H 16 s( 93.63%)p 0.07( 6.37%) -0.0000 0.9670 0.0347 0.0763 -0.2405 -0.0036 263. (0.00016) RY*( 2) H 16 s( 67.59%)p 0.48( 32.41%) -0.0095 -0.1451 0.8092 -0.2042 -0.5314 0.0018 264. (0.00013) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0028 0.0036 -0.0024 0.0036 -1.0000 265. (0.00006) RY*( 4) H 16 s( 34.10%)p 1.93( 65.90%) 266. (0.00002) RY*( 5) H 16 s( 4.72%)p20.16( 95.28%) 267. (0.00179) RY*( 1) H 17 s( 97.60%)p 0.02( 2.40%) 0.0030 0.9879 0.0037 0.1040 -0.0344 -0.1097 268. (0.00021) RY*( 2) H 17 s( 42.23%)p 1.37( 57.77%) -0.0021 -0.0507 0.6478 0.6912 0.2881 0.1304 269. (0.00011) RY*( 3) H 17 s( 10.39%)p 8.63( 89.61%) -0.0082 -0.1140 0.3014 0.0833 -0.5513 -0.7651 270. (0.00008) RY*( 4) H 17 s( 48.02%)p 1.08( 51.98%) 271. (0.00004) RY*( 5) H 17 s( 1.82%)p54.07( 98.18%) 272. (0.00178) RY*( 1) H 18 s( 97.59%)p 0.02( 2.41%) 0.0030 0.9879 0.0037 0.1039 -0.0365 0.1096 273. (0.00021) RY*( 2) H 18 s( 42.50%)p 1.35( 57.50%) -0.0020 -0.0494 0.6500 0.6879 0.2908 -0.1314 274. (0.00010) RY*( 3) H 18 s( 10.72%)p 8.33( 89.28%) -0.0082 -0.1145 0.3066 0.0821 -0.5558 0.7597 275. (0.00008) RY*( 4) H 18 s( 47.73%)p 1.10( 52.27%) 276. (0.00004) RY*( 5) H 18 s( 1.52%)p64.97( 98.48%) 277. (0.00863) BD*( 1) C 1 - O 2 ( 68.28%) 0.8263* C 1 s( 22.20%)p 3.50( 77.66%)d 0.01( 0.14%) 0.0001 0.4693 -0.0420 -0.0011 -0.0008 -0.6012 0.0133 0.0102 -0.0008 0.6416 -0.0567 -0.0010 0.0011 0.0033 -0.0004 -0.0000 0.0000 -0.0298 -0.0089 -0.0002 -0.0000 0.0002 0.0000 -0.0028 -0.0014 -0.0190 -0.0047 ( 31.72%) -0.5632* O 2 s( 28.58%)p 2.49( 71.19%)d 0.01( 0.23%) -0.0001 0.5338 -0.0284 -0.0010 -0.0000 0.5457 -0.0274 -0.0049 0.0002 -0.6428 -0.0057 0.0077 0.0023 -0.0032 -0.0001 0.0000 0.0000 -0.0294 -0.0026 -0.0002 -0.0000 0.0004 -0.0000 -0.0259 -0.0007 -0.0273 0.0007 278. (0.00948) BD*( 1) C 1 - H 16 ( 40.47%) 0.6362* C 1 s( 25.51%)p 2.92( 74.43%)d 0.00( 0.06%) 0.0002 -0.5050 0.0028 -0.0027 -0.0001 -0.7820 -0.0127 -0.0033 0.0015 -0.3641 -0.0072 0.0003 0.0014 -0.0016 -0.0001 0.0000 0.0000 -0.0160 -0.0060 -0.0001 0.0000 0.0000 -0.0001 -0.0145 0.0025 0.0075 0.0064 ( 59.53%) -0.7715* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0008 0.0003 0.0210 0.0100 0.0000 279. (0.02067) BD*( 1) C 1 - H 17 ( 41.12%) 0.6413* C 1 s( 26.21%)p 2.81( 73.73%)d 0.00( 0.06%) 0.0000 0.5118 0.0122 -0.0010 0.0001 -0.1089 -0.0161 0.0030 -0.0021 -0.4782 0.0008 0.0001 0.0002 0.7046 0.0049 0.0039 0.0006 0.0073 -0.0011 -0.0015 -0.0047 -0.0183 -0.0044 -0.0064 0.0005 0.0118 0.0048 ( 58.88%) -0.7673* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0048 -0.0002 0.0013 0.0121 -0.0186 280. (0.02060) BD*( 1) C 1 - H 18 ( 41.09%) 0.6410* C 1 s( 26.22%)p 2.81( 73.72%)d 0.00( 0.06%) 0.0000 0.5119 0.0123 -0.0010 0.0001 -0.1093 -0.0161 0.0030 -0.0021 -0.4714 0.0008 0.0001 0.0002 -0.7090 -0.0049 -0.0039 -0.0006 0.0073 -0.0011 0.0016 0.0047 0.0182 0.0043 -0.0063 0.0006 0.0121 0.0049 ( 58.91%) -0.7675* H 18 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0048 -0.0002 0.0013 0.0119 0.0188 281. (0.03103) BD*( 1) O 2 - C 3 ( 32.25%) 0.5679* O 2 s( 33.26%)p 2.00( 66.54%)d 0.01( 0.20%) -0.0000 0.5767 -0.0062 0.0027 -0.0000 -0.7919 0.0137 0.0089 0.0009 -0.1949 -0.0049 -0.0004 0.0032 -0.0037 -0.0000 0.0000 0.0000 0.0300 0.0019 0.0004 0.0000 0.0003 -0.0000 0.0218 0.0030 -0.0250 -0.0008 ( 67.75%) -0.8231* C 3 s( 24.58%)p 3.06( 75.31%)d 0.00( 0.12%) -0.0002 0.4955 -0.0145 0.0018 -0.0000 0.8541 -0.0297 -0.0046 -0.0044 0.1474 -0.0291 0.0011 -0.0036 0.0037 -0.0003 -0.0000 -0.0000 0.0073 -0.0102 0.0002 -0.0001 0.0001 -0.0000 0.0243 -0.0115 -0.0162 0.0055 282. (0.02876) BD*( 1) C 3 - C 4 ( 49.87%) 0.7062* C 3 s( 38.35%)p 1.61( 61.59%)d 0.00( 0.06%) -0.0001 -0.6193 -0.0046 0.0006 0.0001 0.2298 0.0108 -0.0025 -0.0012 0.7503 -0.0053 -0.0051 -0.0003 0.0019 0.0000 0.0000 -0.0000 -0.0081 0.0064 0.0000 -0.0000 -0.0000 0.0001 0.0150 -0.0052 0.0141 0.0052 ( 50.13%) -0.7080* C 4 s( 34.90%)p 1.86( 64.97%)d 0.00( 0.13%) -0.0000 -0.5908 -0.0039 -0.0013 -0.0016 -0.3410 0.0288 0.0007 0.0013 -0.7296 0.0024 0.0137 -0.0022 -0.0016 0.0002 0.0000 0.0001 -0.0120 -0.0081 -0.0001 0.0001 -0.0002 0.0000 0.0176 0.0054 0.0273 -0.0033 283. (0.40060) BD*( 2) C 3 - C 4 ( 51.78%) 0.7196* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0002 0.0002 -0.0004 -0.0002 -0.0039 -0.0002 0.0003 0.0000 -0.0015 0.0001 -0.0003 0.0000 0.9996 0.0150 0.0133 0.0063 0.0001 0.0000 -0.0146 -0.0024 -0.0120 0.0013 0.0003 0.0002 -0.0001 -0.0000 ( 48.22%) -0.6944* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0002 -0.0003 -0.0003 0.0001 -0.0032 -0.0000 0.0003 -0.0000 -0.0006 -0.0001 0.0000 0.0003 0.9995 0.0198 0.0157 0.0035 0.0001 0.0000 0.0009 -0.0013 0.0201 0.0029 0.0002 -0.0002 0.0001 -0.0000 284. (0.02273) BD*( 1) C 3 - C 8 ( 49.49%) 0.7035* C 3 s( 36.80%)p 1.72( 63.14%)d 0.00( 0.06%) 0.0002 -0.6066 -0.0013 0.0004 0.0001 0.4645 0.0340 -0.0065 -0.0011 -0.6436 0.0160 0.0045 0.0002 0.0007 0.0001 0.0000 -0.0000 0.0157 -0.0081 -0.0000 -0.0000 -0.0000 -0.0001 0.0071 -0.0008 0.0146 0.0052 ( 50.51%) -0.7107* C 8 s( 34.76%)p 1.87( 65.11%)d 0.00( 0.13%) -0.0002 -0.5895 0.0058 -0.0003 -0.0015 -0.5222 0.0345 -0.0044 0.0007 0.6139 0.0088 0.0108 0.0037 -0.0018 0.0002 -0.0000 0.0001 0.0187 0.0104 -0.0002 0.0001 0.0001 0.0000 0.0090 0.0012 0.0283 -0.0031 285. (0.01249) BD*( 1) C 4 - C 5 ( 49.84%) 0.7060* C 4 s( 36.27%)p 1.75( 63.62%)d 0.00( 0.11%) 0.0001 -0.6020 -0.0186 0.0012 0.0008 0.7875 -0.0148 -0.0118 0.0008 0.1194 -0.0383 0.0048 -0.0015 0.0024 -0.0001 -0.0000 -0.0001 0.0031 -0.0048 -0.0001 -0.0001 -0.0001 0.0000 -0.0165 -0.0104 0.0263 -0.0030 ( 50.16%) -0.7082* C 5 s( 36.27%)p 1.75( 63.62%)d 0.00( 0.12%) 0.0001 -0.6018 0.0229 0.0007 0.0004 -0.7911 0.0228 0.0113 -0.0019 -0.0916 -0.0345 0.0062 -0.0023 -0.0053 -0.0001 0.0003 0.0001 -0.0133 -0.0007 -0.0003 0.0001 -0.0005 0.0002 -0.0131 -0.0112 0.0267 -0.0029 286. (0.01358) BD*( 1) C 4 - H 15 ( 39.53%) 0.6288* C 4 s( 28.69%)p 2.48( 71.26%)d 0.00( 0.05%) -0.0003 0.5353 -0.0183 -0.0006 -0.0009 0.5110 0.0090 -0.0042 -0.0017 -0.6719 -0.0009 -0.0003 0.0021 0.0014 0.0002 0.0000 0.0000 -0.0133 -0.0113 0.0001 0.0000 -0.0002 0.0000 -0.0006 -0.0045 -0.0114 -0.0022 ( 60.47%) -0.7776* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0015 0.0007 -0.0123 0.0166 -0.0001 287. (0.02307) BD*( 1) C 5 - C 6 ( 50.86%) 0.7132* C 5 s( 35.54%)p 1.81( 64.33%)d 0.00( 0.13%) 0.0001 0.5961 -0.0039 0.0004 0.0014 -0.5237 0.0332 0.0047 0.0013 0.6063 0.0078 -0.0132 0.0035 0.0038 -0.0000 -0.0004 0.0001 -0.0176 -0.0108 -0.0000 0.0000 0.0002 -0.0001 -0.0093 -0.0001 -0.0276 0.0027 ( 49.14%) -0.7010* C 6 s( 36.12%)p 1.77( 63.82%)d 0.00( 0.06%) 0.0000 0.6010 0.0056 0.0000 0.0003 0.4685 0.0214 -0.0072 -0.0010 -0.6466 0.0104 0.0063 0.0002 0.0059 0.0007 -0.0000 -0.0003 -0.0156 0.0086 -0.0004 0.0000 0.0000 -0.0000 -0.0055 0.0016 -0.0137 -0.0034 288. (0.39372) BD*( 2) C 5 - C 6 ( 47.68%) 0.6905* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0001 0.0018 -0.0043 -0.0007 -0.0004 0.0043 0.0024 0.0016 -0.0008 0.0080 -0.0012 -0.0010 0.0003 -0.9994 -0.0203 -0.0188 -0.0026 0.0006 -0.0002 0.0031 0.0018 -0.0175 -0.0044 0.0009 -0.0010 -0.0017 0.0009 ( 52.32%) -0.7233* C 6 s( 0.01%)p99.99( 99.95%)d 3.46( 0.03%) -0.0000 -0.0078 -0.0064 0.0003 -0.0002 0.0241 0.0059 -0.0018 0.0011 0.0014 0.0023 0.0012 0.0008 -0.9991 -0.0181 -0.0166 -0.0061 -0.0004 -0.0005 -0.0169 -0.0002 0.0056 -0.0044 -0.0004 -0.0006 -0.0025 -0.0028 289. (0.01366) BD*( 1) C 5 - H 14 ( 39.99%) 0.6323* C 5 s( 28.07%)p 2.56( 71.89%)d 0.00( 0.04%) -0.0003 0.5293 0.0222 0.0002 -0.0010 -0.3111 -0.0121 0.0012 0.0010 -0.7886 -0.0038 -0.0013 0.0037 -0.0069 0.0011 0.0006 0.0002 0.0058 0.0098 -0.0003 0.0004 -0.0007 0.0006 -0.0081 -0.0094 -0.0121 -0.0021 ( 60.01%) -0.7747* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0014 0.0009 0.0078 0.0200 0.0005 290. (0.02362) BD*( 1) C 6 - C 7 ( 49.13%) 0.7009* C 6 s( 35.60%)p 1.81( 64.34%)d 0.00( 0.06%) -0.0000 -0.5966 -0.0062 0.0013 -0.0001 -0.2735 -0.0239 0.0056 0.0007 -0.7536 0.0031 0.0082 0.0009 -0.0031 -0.0007 0.0001 0.0003 -0.0102 0.0065 0.0004 -0.0001 0.0001 -0.0001 0.0128 -0.0060 0.0145 0.0046 ( 50.87%) -0.7132* C 7 s( 35.20%)p 1.84( 64.67%)d 0.00( 0.13%) -0.0001 -0.5933 0.0054 0.0000 -0.0008 0.3378 -0.0340 -0.0011 -0.0026 0.7289 -0.0015 -0.0148 0.0023 -0.0000 0.0002 0.0005 -0.0000 -0.0094 -0.0094 0.0001 0.0000 0.0003 -0.0001 0.0174 0.0055 0.0272 -0.0028 291. (0.01969) BD*( 1) C 6 - N 11 ( 59.47%) 0.7712* C 6 s( 28.02%)p 2.57( 71.89%)d 0.00( 0.08%) -0.0001 0.5291 -0.0182 0.0019 -0.0007 -0.8389 0.0336 0.0071 0.0038 -0.1152 0.0046 0.0011 0.0006 -0.0242 0.0067 -0.0004 0.0017 0.0040 -0.0040 0.0011 -0.0036 0.0003 -0.0004 0.0145 -0.0142 -0.0189 -0.0050 ( 40.53%) -0.6366* N 11 s( 36.69%)p 1.72( 63.10%)d 0.01( 0.21%) 0.0001 0.6057 -0.0052 -0.0053 -0.0002 0.7862 -0.0179 -0.0144 0.0014 0.1067 -0.0023 -0.0019 0.0002 0.0305 0.0024 -0.0046 -0.0019 0.0081 0.0009 0.0167 -0.0001 0.0026 -0.0001 0.0298 0.0035 -0.0293 0.0003 292. (0.01156) BD*( 1) C 7 - C 8 ( 49.98%) 0.7069* C 7 s( 36.45%)p 1.74( 63.43%)d 0.00( 0.12%) 0.0001 -0.6035 0.0179 0.0005 -0.0001 -0.7850 0.0121 0.0125 -0.0023 -0.1275 0.0391 -0.0035 0.0021 -0.0044 0.0000 0.0003 0.0001 0.0032 -0.0051 -0.0005 0.0001 0.0003 -0.0001 -0.0189 -0.0100 0.0264 -0.0025 ( 50.02%) -0.7073* C 8 s( 36.55%)p 1.73( 63.35%)d 0.00( 0.10%) 0.0001 -0.6042 0.0197 0.0005 0.0009 0.7893 -0.0235 0.0118 0.0011 0.0912 0.0365 0.0063 0.0025 0.0032 -0.0001 0.0001 -0.0000 -0.0112 -0.0019 -0.0001 -0.0001 0.0000 -0.0000 -0.0116 -0.0119 0.0252 -0.0019 293. (0.33998) BD*( 2) C 7 - C 8 ( 48.99%) 0.6999* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0004 -0.0019 -0.0005 -0.0001 0.0055 0.0028 0.0011 -0.0003 -0.0020 -0.0002 0.0003 -0.0003 -0.9994 -0.0208 -0.0202 -0.0016 0.0001 -0.0001 -0.0125 -0.0079 0.0089 -0.0007 0.0002 -0.0000 -0.0015 0.0006 ( 51.01%) -0.7142* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0004 -0.0014 -0.0005 -0.0003 0.0043 0.0009 -0.0014 -0.0005 0.0011 0.0004 0.0002 0.0002 -0.9993 -0.0208 0.0218 -0.0006 -0.0001 0.0001 0.0105 0.0084 0.0144 0.0005 -0.0002 0.0000 -0.0003 0.0003 294. (0.01349) BD*( 1) C 7 - H 10 ( 39.91%) 0.6317* C 7 s( 28.20%)p 2.54( 71.76%)d 0.00( 0.04%) 0.0003 -0.5307 -0.0195 -0.0001 0.0010 0.5169 0.0132 -0.0007 -0.0020 -0.6710 0.0002 -0.0009 0.0028 0.0040 -0.0013 -0.0007 -0.0002 0.0101 0.0130 0.0006 -0.0005 -0.0005 0.0005 0.0038 0.0028 0.0114 0.0024 ( 60.09%) -0.7752* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0013 -0.0009 -0.0127 0.0170 -0.0006 295. (0.01265) BD*( 1) C 8 - H 9 ( 39.21%) 0.6262* C 8 s( 28.56%)p 2.50( 71.39%)d 0.00( 0.04%) 0.0003 -0.5340 -0.0209 0.0002 0.0006 -0.3178 -0.0040 -0.0037 0.0030 -0.7828 -0.0095 0.0010 0.0025 -0.0024 -0.0002 0.0000 -0.0000 -0.0103 -0.0083 -0.0001 -0.0000 -0.0002 -0.0000 0.0056 0.0092 0.0112 0.0024 ( 60.79%) -0.7797* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 -0.0007 0.0091 0.0189 0.0001 296. (0.00698) BD*( 1) N 11 - H 12 ( 31.48%) 0.5611* N 11 s( 24.86%)p 3.01( 74.92%)d 0.01( 0.22%) 0.0002 -0.4986 -0.0033 -0.0031 0.0001 0.2915 -0.0236 0.0042 -0.0004 0.7568 -0.0200 0.0003 -0.0002 -0.3009 -0.0002 -0.0014 0.0010 -0.0021 -0.0055 0.0114 0.0004 0.0395 0.0003 0.0212 0.0037 0.0048 0.0006 ( 68.52%) -0.8278* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0023 -0.0004 -0.0040 -0.0159 0.0096 297. (0.00716) BD*( 1) N 11 - H 13 ( 31.47%) 0.5610* N 11 s( 24.81%)p 3.02( 74.96%)d 0.01( 0.22%) 0.0003 -0.4981 -0.0034 -0.0032 0.0001 0.4818 -0.0281 0.0040 -0.0004 -0.6418 0.0132 0.0007 0.0001 -0.3234 0.0004 -0.0015 0.0010 0.0122 0.0065 0.0219 0.0006 -0.0357 -0.0003 0.0161 0.0003 0.0028 0.0006 ( 68.53%) -0.8278* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0024 -0.0004 -0.0081 0.0140 0.0101 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - O 2 89.8 130.5 89.8 134.7 4.2 90.2 308.8 1.7 3. BD ( 1) C 1 - H 17 35.6 259.9 34.6 255.4 2.8 -- -- -- 4. BD ( 1) C 1 - H 18 144.9 259.7 145.9 255.2 2.8 -- -- -- 5. BD ( 1) O 2 - C 3 90.3 192.5 90.3 194.4 1.8 89.8 8.1 4.5 6. BD ( 1) C 3 - C 4 90.1 247.6 90.1 252.2 4.6 89.9 66.6 1.0 7. BD ( 2) C 3 - C 4 90.1 247.6 179.8 24.3 90.0 179.8 4.8 90.1 9. BD ( 1) C 4 - C 5 90.2 187.7 90.2 186.3 1.4 89.6 9.1 1.5 11. BD ( 1) C 5 - C 6 90.0 129.0 -- -- -- 89.5 307.4 1.7 12. BD ( 2) C 5 - C 6 90.0 129.0 0.5 218.8 90.0 1.6 191.0 90.7 14. BD ( 1) C 6 - C 7 90.0 67.0 89.8 68.6 1.6 -- -- -- 15. BD ( 1) C 6 - N 11 92.9 187.7 91.2 187.8 1.8 -- -- -- 16. BD ( 1) C 7 - C 8 89.8 8.0 89.7 6.7 1.3 90.2 189.9 1.9 17. BD ( 2) C 7 - C 8 89.8 8.0 0.5 166.2 90.2 0.2 208.4 90.0 31. LP ( 1) O 2 -- -- 89.7 69.8 -- -- -- -- 32. LP ( 2) O 2 -- -- 0.4 247.7 -- -- -- -- 33. LP ( 1) N 11 -- -- 164.9 184.4 -- -- -- -- 283. BD*( 2) C 3 - C 4 90.1 247.6 179.8 24.3 90.0 179.8 4.8 90.1 288. BD*( 2) C 5 - C 6 90.0 129.0 0.5 218.8 90.0 1.6 191.0 90.7 293. BD*( 2) C 7 - C 8 89.8 8.0 0.5 166.2 90.2 0.2 208.4 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 78. RY*( 1) C 3 0.77 2.16 0.036 1. BD ( 1) C 1 - O 2 / 79. RY*( 2) C 3 1.64 2.36 0.055 1. BD ( 1) C 1 - O 2 /284. BD*( 1) C 3 - C 8 2.57 1.39 0.054 2. BD ( 1) C 1 - H 16 / 56. RY*( 1) O 2 0.53 1.28 0.023 2. BD ( 1) C 1 - H 16 / 58. RY*( 3) O 2 0.79 1.91 0.035 2. BD ( 1) C 1 - H 16 /281. BD*( 1) O 2 - C 3 3.45 0.88 0.050 3. BD ( 1) C 1 - H 17 / 57. RY*( 2) O 2 0.77 1.36 0.029 4. BD ( 1) C 1 - H 18 / 57. RY*( 2) O 2 0.78 1.35 0.029 5. BD ( 1) O 2 - C 3 / 36. RY*( 3) C 1 1.82 1.73 0.050 5. BD ( 1) O 2 - C 3 /188. RY*( 1) C 8 0.75 2.23 0.037 5. BD ( 1) O 2 - C 3 /282. BD*( 1) C 3 - C 4 0.80 1.45 0.031 5. BD ( 1) O 2 - C 3 /284. BD*( 1) C 3 - C 8 0.61 1.45 0.027 5. BD ( 1) O 2 - C 3 /285. BD*( 1) C 4 - C 5 1.04 1.46 0.035 5. BD ( 1) O 2 - C 3 /292. BD*( 1) C 7 - C 8 1.33 1.47 0.040 6. BD ( 1) C 3 - C 4 / 56. RY*( 1) O 2 0.54 1.46 0.025 6. BD ( 1) C 3 - C 4 /122. RY*( 1) C 5 1.06 2.00 0.041 6. BD ( 1) C 3 - C 4 /123. RY*( 2) C 5 1.70 1.90 0.051 6. BD ( 1) C 3 - C 4 /188. RY*( 1) C 8 1.56 2.05 0.051 6. BD ( 1) C 3 - C 4 /284. BD*( 1) C 3 - C 8 4.28 1.27 0.066 6. BD ( 1) C 3 - C 4 /285. BD*( 1) C 4 - C 5 3.05 1.28 0.056 6. BD ( 1) C 3 - C 4 /286. BD*( 1) C 4 - H 15 1.14 1.14 0.032 6. BD ( 1) C 3 - C 4 /289. BD*( 1) C 5 - H 14 2.24 1.13 0.045 6. BD ( 1) C 3 - C 4 /295. BD*( 1) C 8 - H 9 2.13 1.14 0.044 7. BD ( 2) C 3 - C 4 / 57. RY*( 2) O 2 0.78 1.08 0.028 7. BD ( 2) C 3 - C 4 /124. RY*( 3) C 5 0.70 1.32 0.030 7. BD ( 2) C 3 - C 4 /190. RY*( 3) C 8 1.50 1.08 0.039 7. BD ( 2) C 3 - C 4 /288. BD*( 2) C 5 - C 6 18.57 0.29 0.067 7. BD ( 2) C 3 - C 4 /293. BD*( 2) C 7 - C 8 19.02 0.29 0.067 8. BD ( 1) C 3 - C 8 / 56. RY*( 1) O 2 1.12 1.45 0.036 8. BD ( 1) C 3 - C 8 /100. RY*( 1) C 4 0.85 2.04 0.037 8. BD ( 1) C 3 - C 8 /101. RY*( 2) C 4 0.72 2.31 0.037 8. BD ( 1) C 3 - C 8 /166. RY*( 1) C 7 0.91 2.01 0.038 8. BD ( 1) C 3 - C 8 /167. RY*( 2) C 7 1.79 1.91 0.053 8. BD ( 1) C 3 - C 8 /277. BD*( 1) C 1 - O 2 3.07 0.98 0.049 8. BD ( 1) C 3 - C 8 /281. BD*( 1) O 2 - C 3 0.57 1.05 0.022 8. BD ( 1) C 3 - C 8 /282. BD*( 1) C 3 - C 4 4.16 1.26 0.065 8. BD ( 1) C 3 - C 8 /286. BD*( 1) C 4 - H 15 2.64 1.13 0.049 8. BD ( 1) C 3 - C 8 /292. BD*( 1) C 7 - C 8 2.83 1.28 0.054 8. BD ( 1) C 3 - C 8 /294. BD*( 1) C 7 - H 10 2.39 1.12 0.046 8. BD ( 1) C 3 - C 8 /295. BD*( 1) C 8 - H 9 1.00 1.13 0.030 9. BD ( 1) C 4 - C 5 / 79. RY*( 2) C 3 2.04 2.23 0.061 9. BD ( 1) C 4 - C 5 /144. RY*( 1) C 6 0.94 1.96 0.039 9. BD ( 1) C 4 - C 5 /145. RY*( 2) C 6 1.72 2.00 0.053 9. BD ( 1) C 4 - C 5 /281. BD*( 1) O 2 - C 3 4.79 1.05 0.063 9. BD ( 1) C 4 - C 5 /282. BD*( 1) C 3 - C 4 3.16 1.26 0.056 9. BD ( 1) C 4 - C 5 /286. BD*( 1) C 4 - H 15 1.22 1.13 0.033 9. BD ( 1) C 4 - C 5 /287. BD*( 1) C 5 - C 6 3.28 1.27 0.058 9. BD ( 1) C 4 - C 5 /289. BD*( 1) C 5 - H 14 1.10 1.12 0.031 9. BD ( 1) C 4 - C 5 /291. BD*( 1) C 6 - N 11 4.12 1.11 0.060 10. BD ( 1) C 4 - H 15 / 78. RY*( 1) C 3 1.90 1.85 0.053 10. BD ( 1) C 4 - H 15 / 83. RY*( 6) C 3 0.62 3.66 0.043 10. BD ( 1) C 4 - H 15 /122. RY*( 1) C 5 1.47 1.81 0.046 10. BD ( 1) C 4 - H 15 /281. BD*( 1) O 2 - C 3 0.74 0.88 0.023 10. BD ( 1) C 4 - H 15 /282. BD*( 1) C 3 - C 4 0.63 1.09 0.023 10. BD ( 1) C 4 - H 15 /284. BD*( 1) C 3 - C 8 3.82 1.09 0.058 10. BD ( 1) C 4 - H 15 /285. BD*( 1) C 4 - C 5 0.83 1.10 0.027 10. BD ( 1) C 4 - H 15 /287. BD*( 1) C 5 - C 6 3.67 1.10 0.057 11. BD ( 1) C 5 - C 6 /100. RY*( 1) C 4 1.52 2.04 0.050 11. BD ( 1) C 5 - C 6 /101. RY*( 2) C 4 1.31 2.32 0.050 11. BD ( 1) C 5 - C 6 /166. RY*( 1) C 7 1.36 2.01 0.047 11. BD ( 1) C 5 - C 6 /167. RY*( 2) C 7 0.57 1.92 0.030 11. BD ( 1) C 5 - C 6 /221. RY*( 2) N 11 0.80 1.51 0.031 11. BD ( 1) C 5 - C 6 /285. BD*( 1) C 4 - C 5 3.04 1.27 0.056 11. BD ( 1) C 5 - C 6 /286. BD*( 1) C 4 - H 15 2.12 1.13 0.044 11. BD ( 1) C 5 - C 6 /289. BD*( 1) C 5 - H 14 1.03 1.12 0.030 11. BD ( 1) C 5 - C 6 /290. BD*( 1) C 6 - C 7 3.91 1.26 0.063 11. BD ( 1) C 5 - C 6 /291. BD*( 1) C 6 - N 11 1.29 1.11 0.034 11. BD ( 1) C 5 - C 6 /294. BD*( 1) C 7 - H 10 2.39 1.12 0.046 11. BD ( 1) C 5 - C 6 /297. BD*( 1) N 11 - H 13 1.53 1.11 0.037 12. BD ( 2) C 5 - C 6 /102. RY*( 3) C 4 1.29 0.65 0.028 12. BD ( 2) C 5 - C 6 /168. RY*( 3) C 7 0.61 1.14 0.026 12. BD ( 2) C 5 - C 6 /220. RY*( 1) N 11 1.38 0.86 0.034 12. BD ( 2) C 5 - C 6 /283. BD*( 2) C 3 - C 4 20.03 0.28 0.068 12. BD ( 2) C 5 - C 6 /293. BD*( 2) C 7 - C 8 18.46 0.28 0.065 12. BD ( 2) C 5 - C 6 /297. BD*( 1) N 11 - H 13 0.79 0.67 0.022 13. BD ( 1) C 5 - H 14 /100. RY*( 1) C 4 1.34 1.86 0.045 13. BD ( 1) C 5 - H 14 /105. RY*( 6) C 4 0.50 2.12 0.029 13. BD ( 1) C 5 - H 14 /144. RY*( 1) C 6 1.50 1.78 0.046 13. BD ( 1) C 5 - H 14 /148. RY*( 5) C 6 0.53 3.20 0.037 13. BD ( 1) C 5 - H 14 /282. BD*( 1) C 3 - C 4 3.73 1.08 0.057 13. BD ( 1) C 5 - H 14 /285. BD*( 1) C 4 - C 5 0.71 1.09 0.025 13. BD ( 1) C 5 - H 14 /287. BD*( 1) C 5 - C 6 0.63 1.09 0.023 13. BD ( 1) C 5 - H 14 /290. BD*( 1) C 6 - C 7 4.17 1.08 0.060 13. BD ( 1) C 5 - H 14 /291. BD*( 1) C 6 - N 11 0.58 0.93 0.021 14. BD ( 1) C 6 - C 7 /122. RY*( 1) C 5 1.26 1.99 0.045 14. BD ( 1) C 6 - C 7 /123. RY*( 2) C 5 0.69 1.89 0.032 14. BD ( 1) C 6 - C 7 /188. RY*( 1) C 8 0.85 2.04 0.037 14. BD ( 1) C 6 - C 7 /189. RY*( 2) C 8 2.29 1.82 0.058 14. BD ( 1) C 6 - C 7 /221. RY*( 2) N 11 0.79 1.51 0.031 14. BD ( 1) C 6 - C 7 /287. BD*( 1) C 5 - C 6 3.92 1.27 0.063 14. BD ( 1) C 6 - C 7 /289. BD*( 1) C 5 - H 14 2.51 1.12 0.047 14. BD ( 1) C 6 - C 7 /291. BD*( 1) C 6 - N 11 1.17 1.11 0.032 14. BD ( 1) C 6 - C 7 /292. BD*( 1) C 7 - C 8 2.99 1.28 0.055 14. BD ( 1) C 6 - C 7 /294. BD*( 1) C 7 - H 10 0.95 1.12 0.029 14. BD ( 1) C 6 - C 7 /295. BD*( 1) C 8 - H 9 2.27 1.13 0.045 14. BD ( 1) C 6 - C 7 /296. BD*( 1) N 11 - H 12 1.60 1.11 0.038 15. BD ( 1) C 6 - N 11 /122. RY*( 1) C 5 0.67 2.08 0.033 15. BD ( 1) C 6 - N 11 /166. RY*( 1) C 7 0.68 2.10 0.034 15. BD ( 1) C 6 - N 11 /285. BD*( 1) C 4 - C 5 1.56 1.36 0.041 15. BD ( 1) C 6 - N 11 /287. BD*( 1) C 5 - C 6 1.56 1.36 0.041 15. BD ( 1) C 6 - N 11 /290. BD*( 1) C 6 - C 7 1.42 1.35 0.039 15. BD ( 1) C 6 - N 11 /292. BD*( 1) C 7 - C 8 1.44 1.38 0.040 16. BD ( 1) C 7 - C 8 / 78. RY*( 1) C 3 1.85 2.03 0.055 16. BD ( 1) C 7 - C 8 / 79. RY*( 2) C 3 0.57 2.23 0.032 16. BD ( 1) C 7 - C 8 /144. RY*( 1) C 6 0.69 1.96 0.033 16. BD ( 1) C 7 - C 8 /145. RY*( 2) C 6 1.88 2.01 0.055 16. BD ( 1) C 7 - C 8 /281. BD*( 1) O 2 - C 3 3.51 1.05 0.054 16. BD ( 1) C 7 - C 8 /284. BD*( 1) C 3 - C 8 2.77 1.27 0.053 16. BD ( 1) C 7 - C 8 /290. BD*( 1) C 6 - C 7 3.17 1.26 0.056 16. BD ( 1) C 7 - C 8 /291. BD*( 1) C 6 - N 11 3.95 1.11 0.059 16. BD ( 1) C 7 - C 8 /294. BD*( 1) C 7 - H 10 1.14 1.13 0.032 16. BD ( 1) C 7 - C 8 /295. BD*( 1) C 8 - H 9 1.24 1.13 0.034 17. BD ( 2) C 7 - C 8 /283. BD*( 2) C 3 - C 4 18.51 0.28 0.067 17. BD ( 2) C 7 - C 8 /288. BD*( 2) C 5 - C 6 19.33 0.29 0.069 18. BD ( 1) C 7 - H 10 /144. RY*( 1) C 6 1.45 1.78 0.046 18. BD ( 1) C 7 - H 10 /148. RY*( 5) C 6 0.56 3.21 0.038 18. BD ( 1) C 7 - H 10 /188. RY*( 1) C 8 1.56 1.86 0.048 18. BD ( 1) C 7 - H 10 /193. RY*( 6) C 8 0.63 2.70 0.037 18. BD ( 1) C 7 - H 10 /284. BD*( 1) C 3 - C 8 3.71 1.08 0.057 18. BD ( 1) C 7 - H 10 /287. BD*( 1) C 5 - C 6 3.99 1.09 0.059 18. BD ( 1) C 7 - H 10 /290. BD*( 1) C 6 - C 7 0.55 1.08 0.022 18. BD ( 1) C 7 - H 10 /291. BD*( 1) C 6 - N 11 0.56 0.93 0.020 18. BD ( 1) C 7 - H 10 /292. BD*( 1) C 7 - C 8 0.83 1.10 0.027 19. BD ( 1) C 8 - H 9 / 78. RY*( 1) C 3 0.63 1.84 0.031 19. BD ( 1) C 8 - H 9 / 79. RY*( 2) C 3 0.98 2.05 0.040 19. BD ( 1) C 8 - H 9 / 83. RY*( 6) C 3 0.50 3.65 0.038 19. BD ( 1) C 8 - H 9 /166. RY*( 1) C 7 1.39 1.82 0.045 19. BD ( 1) C 8 - H 9 /281. BD*( 1) O 2 - C 3 1.30 0.87 0.030 19. BD ( 1) C 8 - H 9 /282. BD*( 1) C 3 - C 4 4.30 1.08 0.061 19. BD ( 1) C 8 - H 9 /284. BD*( 1) C 3 - C 8 0.53 1.08 0.021 19. BD ( 1) C 8 - H 9 /290. BD*( 1) C 6 - C 7 3.75 1.07 0.057 19. BD ( 1) C 8 - H 9 /292. BD*( 1) C 7 - C 8 0.87 1.10 0.028 19. BD ( 1) C 8 - H 9 /294. BD*( 1) C 7 - H 10 0.52 0.94 0.020 20. BD ( 1) N 11 - H 12 /144. RY*( 1) C 6 0.55 1.90 0.029 20. BD ( 1) N 11 - H 12 /145. RY*( 2) C 6 1.14 1.95 0.042 20. BD ( 1) N 11 - H 12 /146. RY*( 3) C 6 0.58 1.96 0.030 20. BD ( 1) N 11 - H 12 /290. BD*( 1) C 6 - C 7 3.97 1.20 0.062 21. BD ( 1) N 11 - H 13 /144. RY*( 1) C 6 0.72 1.90 0.033 21. BD ( 1) N 11 - H 13 /145. RY*( 2) C 6 0.87 1.95 0.037 21. BD ( 1) N 11 - H 13 /146. RY*( 3) C 6 0.71 1.96 0.033 21. BD ( 1) N 11 - H 13 /287. BD*( 1) C 5 - C 6 3.89 1.21 0.061 21. BD ( 1) N 11 - H 13 /288. BD*( 2) C 5 - C 6 0.63 0.67 0.020 22. CR ( 1) C 1 /263. RY*( 2) H 16 0.61 12.19 0.077 22. CR ( 1) C 1 /277. BD*( 1) C 1 - O 2 1.42 10.39 0.109 22. CR ( 1) C 1 /281. BD*( 1) O 2 - C 3 1.12 10.46 0.097 23. CR ( 1) O 2 / 34. RY*( 1) C 1 0.74 20.12 0.109 23. CR ( 1) O 2 / 36. RY*( 3) C 1 0.59 19.80 0.097 23. CR ( 1) O 2 / 78. RY*( 1) C 3 2.01 20.28 0.180 23. CR ( 1) O 2 /282. BD*( 1) C 3 - C 4 0.53 19.52 0.092 24. CR ( 1) C 3 /101. RY*( 2) C 4 0.85 11.71 0.089 24. CR ( 1) C 3 /189. RY*( 2) C 8 1.33 11.22 0.109 24. CR ( 1) C 3 /277. BD*( 1) C 1 - O 2 1.11 10.38 0.096 24. CR ( 1) C 3 /281. BD*( 1) O 2 - C 3 1.08 10.45 0.095 24. CR ( 1) C 3 /282. BD*( 1) C 3 - C 4 0.77 10.66 0.082 24. CR ( 1) C 3 /284. BD*( 1) C 3 - C 8 0.89 10.66 0.087 24. CR ( 1) C 3 /285. BD*( 1) C 4 - C 5 0.61 10.67 0.072 24. CR ( 1) C 3 /292. BD*( 1) C 7 - C 8 0.64 10.68 0.074 25. CR ( 1) C 4 / 78. RY*( 1) C 3 1.99 11.36 0.134 25. CR ( 1) C 4 / 79. RY*( 2) C 3 0.68 11.56 0.079 25. CR ( 1) C 4 /123. RY*( 2) C 5 1.18 11.22 0.103 25. CR ( 1) C 4 /281. BD*( 1) O 2 - C 3 0.78 10.38 0.081 25. CR ( 1) C 4 /284. BD*( 1) C 3 - C 8 0.79 10.59 0.082 25. CR ( 1) C 4 /287. BD*( 1) C 5 - C 6 0.74 10.60 0.079 26. CR ( 1) C 5 /101. RY*( 2) C 4 1.61 11.64 0.122 26. CR ( 1) C 5 /145. RY*( 2) C 6 1.96 11.33 0.133 26. CR ( 1) C 5 /282. BD*( 1) C 3 - C 4 0.74 10.59 0.080 26. CR ( 1) C 5 /290. BD*( 1) C 6 - C 7 0.82 10.59 0.084 26. CR ( 1) C 5 /291. BD*( 1) C 6 - N 11 0.79 10.44 0.081 27. CR ( 1) C 6 /123. RY*( 2) C 5 1.48 11.26 0.115 27. CR ( 1) C 6 /167. RY*( 2) C 7 1.52 11.29 0.117 27. CR ( 1) C 6 /285. BD*( 1) C 4 - C 5 0.70 10.64 0.077 27. CR ( 1) C 6 /287. BD*( 1) C 5 - C 6 0.69 10.64 0.077 27. CR ( 1) C 6 /290. BD*( 1) C 6 - C 7 0.59 10.63 0.071 27. CR ( 1) C 6 /292. BD*( 1) C 7 - C 8 0.64 10.66 0.074 28. CR ( 1) C 7 /144. RY*( 1) C 6 0.60 11.29 0.074 28. CR ( 1) C 7 /145. RY*( 2) C 6 1.70 11.33 0.124 28. CR ( 1) C 7 /189. RY*( 2) C 8 1.47 11.15 0.114 28. CR ( 1) C 7 /284. BD*( 1) C 3 - C 8 0.71 10.59 0.078 28. CR ( 1) C 7 /287. BD*( 1) C 5 - C 6 0.79 10.60 0.082 28. CR ( 1) C 7 /291. BD*( 1) C 6 - N 11 0.74 10.44 0.079 29. CR ( 1) C 8 / 79. RY*( 2) C 3 2.10 11.56 0.139 29. CR ( 1) C 8 /167. RY*( 2) C 7 1.07 11.24 0.098 29. CR ( 1) C 8 /282. BD*( 1) C 3 - C 4 0.97 10.59 0.091 29. CR ( 1) C 8 /290. BD*( 1) C 6 - C 7 0.75 10.59 0.080 30. CR ( 1) N 11 /144. RY*( 1) C 6 2.13 15.41 0.162 30. CR ( 1) N 11 /151. RY*( 8) C 6 0.54 15.14 0.081 30. CR ( 1) N 11 /287. BD*( 1) C 5 - C 6 0.51 14.72 0.078 31. LP ( 1) O 2 / 34. RY*( 1) C 1 2.11 1.71 0.054 31. LP ( 1) O 2 / 78. RY*( 1) C 3 2.61 1.88 0.063 31. LP ( 1) O 2 / 80. RY*( 3) C 3 0.67 2.32 0.035 31. LP ( 1) O 2 /278. BD*( 1) C 1 - H 16 3.06 0.93 0.048 31. LP ( 1) O 2 /279. BD*( 1) C 1 - H 17 0.77 0.91 0.024 31. LP ( 1) O 2 /280. BD*( 1) C 1 - H 18 0.77 0.91 0.024 31. LP ( 1) O 2 /282. BD*( 1) C 3 - C 4 6.90 1.11 0.078 31. LP ( 1) O 2 /284. BD*( 1) C 3 - C 8 0.76 1.11 0.026 32. LP ( 2) O 2 / 35. RY*( 2) C 1 1.75 1.89 0.053 32. LP ( 2) O 2 / 81. RY*( 4) C 3 1.10 2.25 0.046 32. LP ( 2) O 2 / 84. RY*( 7) C 3 0.80 1.32 0.030 32. LP ( 2) O 2 /279. BD*( 1) C 1 - H 17 5.95 0.68 0.059 32. LP ( 2) O 2 /280. BD*( 1) C 1 - H 18 5.91 0.68 0.058 32. LP ( 2) O 2 /283. BD*( 2) C 3 - C 4 27.52 0.34 0.093 33. LP ( 1) N 11 /147. RY*( 4) C 6 1.05 2.64 0.049 33. LP ( 1) N 11 /151. RY*( 8) C 6 0.76 1.30 0.029 33. LP ( 1) N 11 /243. RY*( 2) H 12 0.67 2.22 0.035 33. LP ( 1) N 11 /248. RY*( 2) H 13 0.68 2.23 0.036 33. LP ( 1) N 11 /288. BD*( 2) C 5 - C 6 22.31 0.34 0.084 283. BD*( 2) C 3 - C 4 / 81. RY*( 4) C 3 0.59 1.91 0.067 283. BD*( 2) C 3 - C 4 / 84. RY*( 7) C 3 0.55 0.98 0.046 283. BD*( 2) C 3 - C 4 /102. RY*( 3) C 4 2.67 0.37 0.062 283. BD*( 2) C 3 - C 4 /190. RY*( 3) C 8 0.59 0.79 0.043 288. BD*( 2) C 5 - C 6 /102. RY*( 3) C 4 0.53 0.36 0.028 288. BD*( 2) C 5 - C 6 /124. RY*( 3) C 5 0.55 1.03 0.048 288. BD*( 2) C 5 - C 6 /220. RY*( 1) N 11 0.92 0.58 0.046 293. BD*( 2) C 7 - C 8 /168. RY*( 3) C 7 0.76 0.86 0.055 293. BD*( 2) C 7 - C 8 /192. RY*( 5) C 8 0.69 1.92 0.079 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H9NO) 1. BD ( 1) C 1 - O 2 1.99316 -0.81995 284(v),79(v),78(v) 2. BD ( 1) C 1 - H 16 1.99126 -0.52509 281(v),58(v),56(v) 3. BD ( 1) C 1 - H 17 1.99465 -0.52814 57(v) 4. BD ( 1) C 1 - H 18 1.99464 -0.52806 57(v) 5. BD ( 1) O 2 - C 3 1.99100 -0.88064 36(v),292(v),285(v),282(g) 188(v),284(g) 6. BD ( 1) C 3 - C 4 1.97721 -0.70216 284(g),285(g),289(v),295(v) 123(v),188(v),286(g),122(v) 56(v) 7. BD ( 2) C 3 - C 4 1.68086 -0.25314 288(v),293(v),190(v),57(v) 124(v) 8. BD ( 1) C 3 - C 8 1.97190 -0.69066 282(g),277(v),292(g),286(v) 294(v),167(v),56(v),295(g) 166(v),100(v),101(v),281(g) 9. BD ( 1) C 4 - C 5 1.97225 -0.68942 281(v),291(v),287(g),282(g) 79(v),145(v),286(g),289(g) 144(v) 10. BD ( 1) C 4 - H 15 1.97582 -0.51717 284(v),287(v),78(v),122(v) 285(g),281(v),282(g),83(v) 11. BD ( 1) C 5 - C 6 1.97290 -0.69404 290(g),285(g),294(v),286(v) 297(v),100(v),166(v),101(v) 291(g),289(g),221(v),167(v) 12. BD ( 2) C 5 - C 6 1.66669 -0.24723 283(v),293(v),220(v),102(v) 297(v),168(v) 13. BD ( 1) C 5 - H 14 1.97824 -0.51135 290(v),282(v),144(v),100(v) 285(g),287(g),291(v),148(v) 105(v) 14. BD ( 1) C 6 - C 7 1.97227 -0.68853 287(g),292(g),289(v),189(v) 295(v),296(v),122(v),291(g) 294(g),188(v),221(v),123(v) 15. BD ( 1) C 6 - N 11 1.99132 -0.78554 287(g),285(v),292(v),290(g) 166(v),122(v) 16. BD ( 1) C 7 - C 8 1.97421 -0.69534 291(v),281(v),290(g),284(g) 145(v),78(v),295(g),294(g) 144(v),79(v) 17. BD ( 2) C 7 - C 8 1.73319 -0.24830 288(v),283(v) 18. BD ( 1) C 7 - H 10 1.97842 -0.51196 287(v),284(v),188(v),144(v) 292(g),193(v),148(v),291(v) 290(g) 19. BD ( 1) C 8 - H 9 1.97623 -0.50734 282(v),290(v),166(v),281(v) 79(v),292(g),78(v),284(g) 294(v),83(v) 20. BD ( 1) N 11 - H 12 1.98768 -0.63577 290(v),145(v),146(v),144(v) 288(v) 21. BD ( 1) N 11 - H 13 1.98742 -0.63548 287(v),145(v),288(v),144(v) 146(v) 22. CR ( 1) C 1 1.99925 -10.09705 277(g),281(v),263(v) 23. CR ( 1) O 2 1.99971 -18.94762 78(v),34(v),36(v),282(v) 24. CR ( 1) C 3 1.99875 -10.08829 189(v),277(v),281(g),284(g) 101(v),282(g),292(v),285(v) 25. CR ( 1) C 4 1.99906 -10.02355 78(v),123(v),284(v),281(v) 287(v),79(v) 26. CR ( 1) C 5 1.99906 -10.02094 145(v),101(v),290(v),291(v) 282(v) 27. CR ( 1) C 6 1.99897 -10.06478 167(v),123(v),285(v),287(g) 292(v),290(g) 28. CR ( 1) C 7 1.99905 -10.02124 145(v),189(v),287(v),291(v) 284(v),144(v) 29. CR ( 1) C 8 1.99907 -10.01933 79(v),167(v),282(v),290(v) 281(v) 30. CR ( 1) N 11 1.99943 -14.14388 144(v),151(v),287(v) 31. LP ( 1) O 2 1.96393 -0.54098 282(v),278(v),78(v),34(v) 280(v),279(v),284(v),80(v) 32. LP ( 2) O 2 1.85704 -0.30733 283(v),279(v),280(v),35(v) 81(v),84(v) 33. LP ( 1) N 11 1.87685 -0.30421 288(v),147(v),151(v),248(v) 243(v) 34. RY*( 1) C 1 0.00259 1.16788 35. RY*( 2) C 1 0.00205 1.58177 36. RY*( 3) C 1 0.00161 0.85262 37. RY*( 4) C 1 0.00041 1.76127 38. RY*( 5) C 1 0.00033 0.63399 39. RY*( 6) C 1 0.00014 1.44076 40. RY*( 7) C 1 0.00005 2.88380 41. RY*( 8) C 1 0.00000 1.39597 42. RY*( 9) C 1 0.00001 1.63340 43. RY*( 10) C 1 0.00001 0.82935 44. RY*( 11) C 1 0.00001 1.48096 45. RY*( 12) C 1 0.00000 2.84517 46. RY*( 13) C 1 0.00001 1.51535 47. RY*( 14) C 1 0.00000 2.83760 48. RY*( 15) C 1 0.00001 2.09577 49. RY*( 16) C 1 0.00001 2.70166 50. RY*( 17) C 1 0.00000 1.99891 51. RY*( 18) C 1 0.00000 2.40053 52. RY*( 19) C 1 0.00000 22.59219 53. RY*( 20) C 1 0.00000 2.66527 54. RY*( 21) C 1 0.00000 2.60100 55. RY*( 22) C 1 0.00000 2.82631 56. RY*( 1) O 2 0.00429 0.75804 57. RY*( 2) O 2 0.00345 0.82686 58. RY*( 3) O 2 0.00106 1.38744 59. RY*( 4) O 2 0.00077 0.86767 60. RY*( 5) O 2 0.00028 1.87407 61. RY*( 6) O 2 0.00019 2.56540 62. RY*( 7) O 2 0.00016 1.93451 63. RY*( 8) O 2 0.00010 2.96089 64. RY*( 9) O 2 0.00004 1.93468 65. RY*( 10) O 2 0.00004 4.04624 66. RY*( 11) O 2 0.00004 1.99464 67. RY*( 12) O 2 0.00001 3.64758 68. RY*( 13) O 2 0.00000 4.63433 69. RY*( 14) O 2 0.00001 6.47625 70. RY*( 15) O 2 0.00000 2.28723 71. RY*( 16) O 2 0.00001 3.11264 72. RY*( 17) O 2 0.00000 49.18843 73. RY*( 18) O 2 0.00000 6.56141 74. RY*( 19) O 2 0.00000 4.94109 75. RY*( 20) O 2 0.00000 5.76598 76. RY*( 21) O 2 0.00001 1.87096 77. RY*( 22) O 2 0.00000 6.77738 78. RY*( 1) C 3 0.00661 1.33728 79. RY*( 2) C 3 0.00410 1.53783 80. RY*( 3) C 3 0.00160 1.78293 81. RY*( 4) C 3 0.00140 1.94632 82. RY*( 5) C 3 0.00073 2.34094 83. RY*( 6) C 3 0.00060 3.13875 84. RY*( 7) C 3 0.00051 1.01357 85. RY*( 8) C 3 0.00046 2.80365 86. RY*( 9) C 3 0.00033 1.74531 87. RY*( 10) C 3 0.00012 2.75414 88. RY*( 11) C 3 0.00009 1.66680 89. RY*( 12) C 3 0.00008 5.24900 90. RY*( 13) C 3 0.00009 3.12233 91. RY*( 14) C 3 0.00003 1.19520 92. RY*( 15) C 3 0.00004 4.10747 93. RY*( 16) C 3 0.00001 2.36110 94. RY*( 17) C 3 0.00000 14.29346 95. RY*( 18) C 3 0.00000 1.50188 96. RY*( 19) C 3 0.00001 2.47712 97. RY*( 20) C 3 0.00000 1.28519 98. RY*( 21) C 3 0.00000 2.82631 99. RY*( 22) C 3 0.00000 3.42570 100. RY*( 1) C 4 0.00482 1.35037 101. RY*( 2) C 4 0.00170 1.62127 102. RY*( 3) C 4 0.00124 0.39978 103. RY*( 4) C 4 0.00074 1.84526 104. RY*( 5) C 4 0.00062 2.05583 105. RY*( 6) C 4 0.00039 1.61341 106. RY*( 7) C 4 0.00025 1.73349 107. RY*( 8) C 4 0.00022 0.88403 108. RY*( 9) C 4 0.00019 1.25331 109. RY*( 10) C 4 0.00007 3.27396 110. RY*( 11) C 4 0.00007 1.91984 111. RY*( 12) C 4 0.00005 1.46124 112. RY*( 13) C 4 0.00004 2.96379 113. RY*( 14) C 4 0.00004 4.53733 114. RY*( 15) C 4 0.00002 2.55575 115. RY*( 16) C 4 0.00001 2.42700 116. RY*( 17) C 4 0.00001 1.86861 117. RY*( 18) C 4 0.00000 2.95667 118. RY*( 19) C 4 0.00001 2.86935 119. RY*( 20) C 4 0.00000 17.54322 120. RY*( 21) C 4 0.00000 2.78768 121. RY*( 22) C 4 0.00000 3.55752 122. RY*( 1) C 5 0.00565 1.29675 123. RY*( 2) C 5 0.00238 1.19966 124. RY*( 3) C 5 0.00098 1.07091 125. RY*( 4) C 5 0.00090 1.26754 126. RY*( 5) C 5 0.00047 2.56555 127. RY*( 6) C 5 0.00035 1.50161 128. RY*( 7) C 5 0.00030 1.45455 129. RY*( 8) C 5 0.00015 1.83425 130. RY*( 9) C 5 0.00012 2.48798 131. RY*( 10) C 5 0.00007 2.76129 132. RY*( 11) C 5 0.00007 1.97365 133. RY*( 12) C 5 0.00004 3.22928 134. RY*( 13) C 5 0.00004 2.55179 135. RY*( 14) C 5 0.00001 2.90915 136. RY*( 15) C 5 0.00000 18.26086 137. RY*( 16) C 5 0.00000 0.64857 138. RY*( 17) C 5 0.00000 1.68547 139. RY*( 18) C 5 0.00001 2.25768 140. RY*( 19) C 5 0.00000 2.86915 141. RY*( 20) C 5 0.00001 2.54893 142. RY*( 21) C 5 0.00000 3.05149 143. RY*( 22) C 5 0.00000 3.50147 144. RY*( 1) C 6 0.00490 1.26784 145. RY*( 2) C 6 0.00423 1.31316 146. RY*( 3) C 6 0.00168 1.32829 147. RY*( 4) C 6 0.00109 2.33381 148. RY*( 5) C 6 0.00099 2.69318 149. RY*( 6) C 6 0.00064 1.99081 150. RY*( 7) C 6 0.00043 3.03205 151. RY*( 8) C 6 0.00043 0.99739 152. RY*( 9) C 6 0.00013 2.17153 153. RY*( 10) C 6 0.00013 2.16039 154. RY*( 11) C 6 0.00009 5.48869 155. RY*( 12) C 6 0.00004 2.64462 156. RY*( 13) C 6 0.00004 3.58528 157. RY*( 14) C 6 0.00003 2.87348 158. RY*( 15) C 6 0.00000 3.72853 159. RY*( 16) C 6 0.00000 1.92127 160. RY*( 17) C 6 0.00001 0.55850 161. RY*( 18) C 6 0.00000 1.64462 162. RY*( 19) C 6 0.00000 2.75171 163. RY*( 20) C 6 0.00001 1.80931 164. RY*( 21) C 6 0.00000 14.29312 165. RY*( 22) C 6 0.00001 2.37194 166. RY*( 1) C 7 0.00548 1.31659 167. RY*( 2) C 7 0.00225 1.22414 168. RY*( 3) C 7 0.00082 0.89475 169. RY*( 4) C 7 0.00080 1.41856 170. RY*( 5) C 7 0.00046 2.40187 171. RY*( 6) C 7 0.00036 1.36297 172. RY*( 7) C 7 0.00030 1.77829 173. RY*( 8) C 7 0.00015 1.80350 174. RY*( 9) C 7 0.00013 2.44189 175. RY*( 10) C 7 0.00007 3.57143 176. RY*( 11) C 7 0.00006 1.98693 177. RY*( 12) C 7 0.00004 3.11680 178. RY*( 13) C 7 0.00003 2.47266 179. RY*( 14) C 7 0.00001 3.16934 180. RY*( 15) C 7 0.00001 2.67916 181. RY*( 16) C 7 0.00000 1.98121 182. RY*( 17) C 7 0.00001 1.93698 183. RY*( 18) C 7 0.00000 2.98926 184. RY*( 19) C 7 0.00000 0.52676 185. RY*( 20) C 7 0.00000 2.86710 186. RY*( 21) C 7 0.00000 17.49365 187. RY*( 22) C 7 0.00000 3.49554 188. RY*( 1) C 8 0.00606 1.35136 189. RY*( 2) C 8 0.00281 1.12937 190. RY*( 3) C 8 0.00085 0.82243 191. RY*( 4) C 8 0.00079 2.04720 192. RY*( 5) C 8 0.00047 1.95398 193. RY*( 6) C 8 0.00040 2.19102 194. RY*( 7) C 8 0.00019 2.25796 195. RY*( 8) C 8 0.00016 1.39622 196. RY*( 9) C 8 0.00011 1.90043 197. RY*( 10) C 8 0.00009 1.86843 198. RY*( 11) C 8 0.00005 3.16666 199. RY*( 12) C 8 0.00003 2.71871 200. RY*( 13) C 8 0.00003 2.94691 201. RY*( 14) C 8 0.00002 1.13583 202. RY*( 15) C 8 0.00001 2.68486 203. RY*( 16) C 8 0.00001 1.90138 204. RY*( 17) C 8 0.00000 1.99738 205. RY*( 18) C 8 0.00000 3.14068 206. RY*( 19) C 8 0.00000 17.82905 207. RY*( 20) C 8 0.00000 2.62416 208. RY*( 21) C 8 0.00001 2.84282 209. RY*( 22) C 8 0.00000 3.15396 210. RY*( 1) H 9 0.00090 1.46314 211. RY*( 2) H 9 0.00021 1.96491 212. RY*( 3) H 9 0.00016 1.85238 213. RY*( 4) H 9 0.00005 2.63660 214. RY*( 5) H 9 0.00004 2.67105 215. RY*( 1) H 10 0.00079 1.18223 216. RY*( 2) H 10 0.00023 1.94935 217. RY*( 3) H 10 0.00016 2.15286 218. RY*( 4) H 10 0.00005 2.60099 219. RY*( 5) H 10 0.00004 2.61434 220. RY*( 1) N 11 0.00276 0.61331 221. RY*( 2) N 11 0.00234 0.81735 222. RY*( 3) N 11 0.00032 1.52326 223. RY*( 4) N 11 0.00029 1.40368 224. RY*( 5) N 11 0.00017 1.29543 225. RY*( 6) N 11 0.00007 1.98142 226. RY*( 7) N 11 0.00006 1.73031 227. RY*( 8) N 11 0.00004 1.98892 228. RY*( 9) N 11 0.00000 4.49557 229. RY*( 10) N 11 0.00000 35.11629 230. RY*( 11) N 11 0.00000 0.63969 231. RY*( 12) N 11 0.00000 3.83051 232. RY*( 13) N 11 0.00001 2.15271 233. RY*( 14) N 11 0.00000 4.76295 234. RY*( 15) N 11 0.00000 1.29297 235. RY*( 16) N 11 0.00000 4.79853 236. RY*( 17) N 11 0.00001 1.41654 237. RY*( 18) N 11 0.00000 4.93926 238. RY*( 19) N 11 0.00000 1.09440 239. RY*( 20) N 11 0.00000 4.96025 240. RY*( 21) N 11 0.00000 0.91546 241. RY*( 22) N 11 0.00000 4.87458 242. RY*( 1) H 12 0.00078 1.15092 243. RY*( 2) H 12 0.00047 1.91370 244. RY*( 3) H 12 0.00021 2.08963 245. RY*( 4) H 12 0.00011 2.16662 246. RY*( 5) H 12 0.00002 2.59611 247. RY*( 1) H 13 0.00080 1.12574 248. RY*( 2) H 13 0.00047 1.92867 249. RY*( 3) H 13 0.00021 2.08838 250. RY*( 4) H 13 0.00012 2.17025 251. RY*( 5) H 13 0.00002 2.60299 252. RY*( 1) H 14 0.00089 1.16796 253. RY*( 2) H 14 0.00024 1.94994 254. RY*( 3) H 14 0.00016 2.15700 255. RY*( 4) H 14 0.00004 2.62874 256. RY*( 5) H 14 0.00004 2.60347 257. RY*( 1) H 15 0.00087 1.19096 258. RY*( 2) H 15 0.00025 1.96235 259. RY*( 3) H 15 0.00015 1.95824 260. RY*( 4) H 15 0.00006 2.78301 261. RY*( 5) H 15 0.00003 2.66510 262. RY*( 1) H 16 0.00039 0.59304 263. RY*( 2) H 16 0.00016 2.09265 264. RY*( 3) H 16 0.00013 1.81767 265. RY*( 4) H 16 0.00006 2.07676 266. RY*( 5) H 16 0.00002 2.68772 267. RY*( 1) H 17 0.00179 0.56729 268. RY*( 2) H 17 0.00021 2.08703 269. RY*( 3) H 17 0.00011 1.92283 270. RY*( 4) H 17 0.00008 2.00811 271. RY*( 5) H 17 0.00004 2.82587 272. RY*( 1) H 18 0.00178 0.56948 273. RY*( 2) H 18 0.00021 2.08737 274. RY*( 3) H 18 0.00010 1.92512 275. RY*( 4) H 18 0.00008 2.01183 276. RY*( 5) H 18 0.00004 2.81770 277. BD*( 1) C 1 - O 2 0.00863 0.29340 278. BD*( 1) C 1 - H 16 0.00948 0.39309 279. BD*( 1) C 1 - H 17 0.02067 0.37320 280. BD*( 1) C 1 - H 18 0.02060 0.37351 281. BD*( 1) O 2 - C 3 0.03103 0.35837 282. BD*( 1) C 3 - C 4 0.02876 0.57337 283. BD*( 2) C 3 - C 4 0.40060 0.03346 288(v),293(v),102(g),81(g) 190(v),84(g) 284. BD*( 1) C 3 - C 8 0.02273 0.57137 285. BD*( 1) C 4 - C 5 0.01249 0.57857 286. BD*( 1) C 4 - H 15 0.01358 0.43992 287. BD*( 1) C 5 - C 6 0.02307 0.57834 288. BD*( 2) C 5 - C 6 0.39372 0.03707 293(v),283(v),220(v),124(g) 102(v) 289. BD*( 1) C 5 - H 14 0.01366 0.42751 290. BD*( 1) C 6 - C 7 0.02362 0.56741 291. BD*( 1) C 6 - N 11 0.01969 0.41960 292. BD*( 1) C 7 - C 8 0.01156 0.59148 293. BD*( 2) C 7 - C 8 0.33998 0.03767 288(v),283(v),168(g),192(g) 294. BD*( 1) C 7 - H 10 0.01349 0.43002 295. BD*( 1) C 8 - H 9 0.01265 0.43899 296. BD*( 1) N 11 - H 12 0.00698 0.41836 297. BD*( 1) N 11 - H 13 0.00716 0.41826 ------------------------------- Total Lewis 64.45149 ( 97.6538%) Valence non-Lewis 1.43415 ( 2.1730%) Rydberg non-Lewis 0.11436 ( 0.1733%) ------------------------------- Total unit 1 66.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C7H9N1O1\ESSELMAN\12-May- 2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conn ectivity\\C7H9ON 4-aminoanisole\\0,1\C\O,1,1.41660745\C,2,1.371836355, 1,117.9658926\C,3,1.391900067,2,124.9404681,1,0.41514857,0\C,4,1.39456 3116,3,120.0891695,2,179.9122051,0\C,5,1.392783565,4,121.3256459,3,-0. 01777333,0\C,6,1.400725599,5,117.9737279,4,0.13052042,0\C,7,1.38393795 8,6,121.0157177,5,-0.19803784,0\H,8,1.083058362,7,120.6675046,6,-179.8 64434,0\H,7,1.084916262,8,119.390489,3,-179.5580221,0\N,6,1.407848632, 7,120.704815,8,-176.8903576,0\H,11,1.010670924,6,114.0505317,7,-156.58 01333,0\H,11,1.010706115,6,114.0210275,7,-28.52456932,0\H,5,1.08494716 1,6,119.644246,7,-179.5824226,0\H,4,1.081170024,5,118.813171,6,179.911 1321,0\H,1,1.088285028,2,106.0415607,3,179.75292,0\H,1,1.095196883,2,1 11.5123999,3,-61.46147408,0\H,1,1.095145153,2,111.5006657,3,60.9535055 3,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-402.2513066\RMSD=7.810e-09 \Dipole=0.4509493,0.4132506,-0.2436413\Quadrupole=0.7406831,-5.8852284 ,5.1445453,2.7504318,2.4443271,1.8803318\PG=C01 [X(C7H9N1O1)]\\@ The archive entry for this job was punched. ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 4 minutes 42.1 seconds. Elapsed time: 0 days 0 hours 4 minutes 43.2 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 07:12:06 2026.