Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/324387/Gau-87490.inp" -scrdir="/scratch/webmo-1704971/324387/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 87491. 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 2-Feb-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------------------------- C5H3N4F 6-fluoro-9H-purine -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 N 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 N 7 B7 6 A6 5 D5 0 H 7 B8 6 A7 5 D6 0 H 6 B9 5 A8 4 D7 0 N 5 B10 4 A9 3 D8 0 F 3 B11 4 A10 5 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.3455 B2 1.30812 B3 1.39185 B4 1.4058 B5 1.37181 B6 1.37868 B7 1.30417 B8 1.0797 B9 1.00817 B10 1.32936 B11 1.33011 B12 1.08364 A1 118.12183 A2 121.88147 A3 113.76487 A4 104.63428 A5 106.52392 A6 113.7155 A7 121.36326 A8 126.01256 A9 126.57393 A10 120.70146 A11 115.9788 D1 0. D2 0. D3 180. D4 0. D5 0. D6 180. D7 180. D8 0. D9 180. D10 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.345496 3 6 0 1.153696 0.000000 1.962077 4 6 0 2.359113 0.000000 1.266222 5 6 0 2.206510 0.000000 -0.131276 6 7 0 3.488351 0.000000 -0.619895 7 6 0 4.325537 0.000000 0.475493 8 7 0 3.695362 0.000000 1.617313 9 1 0 5.399271 0.000000 0.362132 10 1 0 3.751772 0.000000 -1.593040 11 7 0 1.059243 0.000000 -0.802816 12 9 0 1.137335 0.000000 3.292090 13 1 0 -0.974141 0.000000 -0.474674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.345496 0.000000 3 C 2.276128 1.308123 0.000000 4 C 2.677449 2.360445 1.391850 0.000000 5 C 2.210412 2.655098 2.343191 1.405805 0.000000 6 N 3.543002 4.003917 3.480976 2.198321 1.371810 7 C 4.351593 4.412162 3.502928 2.119451 2.204187 8 N 4.033783 3.705345 2.564942 1.381603 2.296572 9 H 5.411402 5.488090 4.537040 3.171741 3.230661 10 H 4.075975 4.765584 4.403278 3.180390 2.127108 11 N 1.329101 2.395254 2.766506 2.443477 1.329357 12 F 3.483014 2.254498 1.330114 2.365773 3.586443 13 H 1.083635 2.064454 3.235034 3.760492 3.199135 6 7 8 9 10 6 N 0.000000 7 C 1.378679 0.000000 8 N 2.246765 1.304175 0.000000 9 H 2.148486 1.079702 2.116314 0.000000 10 H 1.008168 2.146633 3.210849 2.556746 0.000000 11 N 2.435986 3.507528 3.578568 4.493657 2.806095 12 F 4.564088 4.254156 3.057512 5.171920 5.540738 13 H 4.464854 5.384180 5.116705 6.428112 4.856439 11 12 13 11 N 0.000000 12 F 4.095651 0.000000 13 H 2.059691 4.318199 0.000000 Stoichiometry C5H3FN4 Framework group CS[SG(C5H3FN4)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761202 -1.988629 0.000000 2 7 0 -1.716899 -1.041527 0.000000 3 6 0 -1.342761 0.211950 0.000000 4 6 0 0.000000 0.578335 -0.000000 5 6 0 0.885217 -0.513763 -0.000000 6 7 0 2.134574 0.052779 -0.000000 7 6 0 1.945825 1.418476 -0.000000 8 7 0 0.691214 1.774600 -0.000000 9 1 0 2.782152 2.101348 -0.000000 10 1 0 3.011217 -0.445116 -0.000000 11 7 0 0.554640 -1.801361 0.000000 12 9 0 -2.298978 1.136533 0.000000 13 1 0 -1.109746 -3.014681 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3681167 1.5467629 0.9356393 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 0.6293480000D+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 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 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 **** 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 6 1.00 0.000000000000 0.1142710000D+05 0.1800930156D-02 0.1722350000D+04 0.1374190119D-01 0.3957460000D+03 0.6813340591D-01 0.1151390000D+03 0.2333250202D+00 0.3360260000D+02 0.5890860511D+00 0.4919010000D+01 0.2995050260D+00 SP 3 1.00 0.000000000000 0.5544410000D+02 0.1145360155D+00 0.3546088738D-01 0.1263230000D+02 0.9205121249D+00 0.2374509155D+00 0.3717560000D+01 -0.3378040458D-02 0.8204577080D+00 SP 1 1.00 0.000000000000 0.1165450000D+01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3218920000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8750000000D+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 **** There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 83 symmetry adapted cartesian basis functions of A" symmetry. There are 205 symmetry adapted basis functions of A' symmetry. There are 83 symmetry adapted basis functions of A" symmetry. 288 basis functions, 444 primitive gaussians, 308 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 501.8938259730 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 288 RedAO= T EigKep= 7.01D-06 NBF= 205 83 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 205 83 ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") 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') The electronic state of the initial guess is 1-A'. 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) = -511.343393858 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.71271 -14.40419 -14.34099 -14.33580 -14.33500 Alpha occ. eigenvalues -- -10.31995 -10.27418 -10.27347 -10.26139 -10.23179 Alpha occ. eigenvalues -- -1.25848 -1.06709 -1.00613 -0.93439 -0.90334 Alpha occ. eigenvalues -- -0.80386 -0.70154 -0.68650 -0.65864 -0.61569 Alpha occ. eigenvalues -- -0.57983 -0.54019 -0.51301 -0.50868 -0.49247 Alpha occ. eigenvalues -- -0.47861 -0.45853 -0.42030 -0.41361 -0.35485 Alpha occ. eigenvalues -- -0.34877 -0.31628 -0.30457 -0.28709 -0.27377 Alpha virt. eigenvalues -- -0.06266 -0.03295 -0.01763 0.00296 0.01126 Alpha virt. eigenvalues -- 0.02051 0.02761 0.03851 0.04769 0.05933 Alpha virt. eigenvalues -- 0.06628 0.07277 0.07906 0.09024 0.09463 Alpha virt. eigenvalues -- 0.11596 0.12326 0.12547 0.12737 0.13161 Alpha virt. eigenvalues -- 0.14794 0.15077 0.15670 0.16332 0.16523 Alpha virt. eigenvalues -- 0.17684 0.18359 0.19212 0.19614 0.19926 Alpha virt. eigenvalues -- 0.20800 0.22434 0.22548 0.22766 0.23064 Alpha virt. eigenvalues -- 0.23683 0.24754 0.24845 0.25071 0.25672 Alpha virt. eigenvalues -- 0.27067 0.27604 0.28125 0.29701 0.31412 Alpha virt. eigenvalues -- 0.33161 0.33275 0.33614 0.35261 0.36210 Alpha virt. eigenvalues -- 0.38127 0.38657 0.40811 0.42604 0.45524 Alpha virt. eigenvalues -- 0.46745 0.47904 0.49993 0.51223 0.53068 Alpha virt. eigenvalues -- 0.53536 0.55284 0.55416 0.56751 0.57288 Alpha virt. eigenvalues -- 0.60058 0.60233 0.63942 0.65471 0.65993 Alpha virt. eigenvalues -- 0.67248 0.67688 0.68815 0.69831 0.71628 Alpha virt. eigenvalues -- 0.73674 0.75373 0.75526 0.76947 0.78604 Alpha virt. eigenvalues -- 0.78939 0.79242 0.80045 0.82334 0.82365 Alpha virt. eigenvalues -- 0.84434 0.85055 0.86124 0.87535 0.88235 Alpha virt. eigenvalues -- 0.88300 0.90586 0.91386 0.92512 0.93052 Alpha virt. eigenvalues -- 0.94687 0.95572 0.95853 0.97674 1.02106 Alpha virt. eigenvalues -- 1.03161 1.06312 1.10706 1.16936 1.18781 Alpha virt. eigenvalues -- 1.20261 1.22847 1.22908 1.28468 1.32569 Alpha virt. eigenvalues -- 1.32705 1.33505 1.34538 1.35313 1.36833 Alpha virt. eigenvalues -- 1.38600 1.39565 1.43369 1.44963 1.48528 Alpha virt. eigenvalues -- 1.48658 1.50342 1.51185 1.53052 1.53814 Alpha virt. eigenvalues -- 1.53839 1.55530 1.57251 1.59828 1.67206 Alpha virt. eigenvalues -- 1.70790 1.72752 1.76911 1.82773 1.82922 Alpha virt. eigenvalues -- 1.84001 1.86670 1.90728 1.91251 1.92273 Alpha virt. eigenvalues -- 1.96957 1.97673 2.02110 2.05837 2.07089 Alpha virt. eigenvalues -- 2.10739 2.15735 2.19087 2.19861 2.29377 Alpha virt. eigenvalues -- 2.38587 2.38829 2.46709 2.50398 2.55700 Alpha virt. eigenvalues -- 2.58218 2.59955 2.73189 2.77648 2.78636 Alpha virt. eigenvalues -- 2.79135 2.80634 2.81201 2.85819 2.85962 Alpha virt. eigenvalues -- 2.94586 2.95044 3.05094 3.12177 3.13477 Alpha virt. eigenvalues -- 3.16495 3.25222 3.25708 3.28062 3.31439 Alpha virt. eigenvalues -- 3.32919 3.33866 3.36784 3.39560 3.39830 Alpha virt. eigenvalues -- 3.40729 3.44153 3.45805 3.46042 3.52002 Alpha virt. eigenvalues -- 3.53812 3.56573 3.57166 3.57470 3.61103 Alpha virt. eigenvalues -- 3.61272 3.68611 3.72119 3.77228 3.77875 Alpha virt. eigenvalues -- 3.84789 3.86109 3.89858 3.90267 3.93034 Alpha virt. eigenvalues -- 3.95037 3.95345 3.96717 3.98632 4.05161 Alpha virt. eigenvalues -- 4.23410 4.43377 4.51957 4.59896 4.72512 Alpha virt. eigenvalues -- 4.87263 4.91523 4.95084 4.96031 4.98379 Alpha virt. eigenvalues -- 4.98717 5.01093 5.03847 5.07669 5.08715 Alpha virt. eigenvalues -- 5.12411 5.12944 5.15370 5.15665 5.19689 Alpha virt. eigenvalues -- 5.28772 5.31479 5.35570 5.44435 5.52599 Alpha virt. eigenvalues -- 5.56191 5.60265 5.68153 5.74697 5.80583 Alpha virt. eigenvalues -- 6.30998 6.47183 6.80357 9.07612 9.13693 Alpha virt. eigenvalues -- 9.25768 9.52288 9.72532 23.86647 23.99403 Alpha virt. eigenvalues -- 24.07986 24.11059 24.14293 35.58335 35.66631 Alpha virt. eigenvalues -- 35.69678 35.78603 66.83978 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- 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0.00000 0.00000 21 6D+2 0.00001 0.00006 -0.00014 -0.00006 0.00003 22 6D-2 -0.00003 -0.00012 -0.00010 0.00004 0.00013 23 7D 0 -0.00013 -0.00087 -0.00043 0.00037 -0.00058 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00038 -0.00053 -0.00256 0.00039 -0.00127 27 7D-2 -0.00011 0.00028 0.00097 -0.00038 0.00186 28 2 N 1S -0.00000 0.00004 0.00007 0.00575 0.55730 29 2S 0.00003 -0.00001 0.00002 0.00473 0.46563 30 2PX 0.00000 0.00004 0.00009 0.00008 0.00148 31 2PY 0.00003 0.00001 -0.00001 -0.00003 0.00040 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.00011 0.00057 0.00061 0.00109 0.01849 34 3PX -0.00005 -0.00017 -0.00026 -0.00018 0.00043 35 3PY -0.00015 0.00000 0.00006 0.00041 0.00067 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.00106 -0.00661 -0.00215 -0.00416 -0.02739 38 4PX 0.00040 -0.00154 -0.00253 -0.00229 -0.00816 39 4PY -0.00082 -0.00187 -0.00085 -0.00017 -0.00480 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.00067 -0.00527 -0.00464 -0.00448 -0.00618 42 5PX 0.00196 -0.00032 -0.00078 -0.00027 -0.00046 43 5PY -0.00349 -0.00154 0.00056 -0.00132 -0.00065 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00003 -0.00002 0.00000 0.00001 -0.00048 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 -0.00001 0.00000 0.00011 0.00002 -0.00012 49 6D-2 -0.00005 0.00001 0.00003 0.00004 0.00001 50 7D 0 0.00027 0.00025 0.00016 0.00000 0.00127 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00018 0.00007 -0.00097 -0.00038 -0.00069 54 7D-2 0.00040 -0.00012 -0.00012 -0.00046 -0.00051 55 3 C 1S 0.00003 -0.00001 -0.00001 0.00000 0.00002 56 2S -0.00012 0.00004 0.00004 -0.00000 -0.00000 57 2PX 0.00008 0.00016 -0.00005 -0.00004 -0.00015 58 2PY -0.00001 0.00002 0.00011 0.00003 -0.00040 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.00013 -0.00053 -0.00061 -0.00030 0.00051 61 3PX 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0.00000 122 5S 0.02598 0.00619 -0.03102 0.01076 0.00217 123 5PX -0.00332 0.00233 0.00630 -0.00979 -0.00588 124 5PY 0.00482 0.00568 -0.00738 -0.00559 -0.00468 125 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 6D 0 -0.00002 -0.00002 -0.00001 0.00011 0.00000 127 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 128 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 129 6D+2 0.00004 0.00004 -0.00012 -0.00003 0.00008 130 6D-2 -0.00003 0.00005 0.00009 -0.00002 0.00009 131 7D 0 0.00006 0.00023 0.00108 -0.00076 -0.00005 132 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 133 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 134 7D+2 -0.00068 -0.00107 0.00472 0.00164 0.00056 135 7D-2 0.00009 -0.00266 -0.00183 0.00134 0.00025 136 6 N 1S -0.00000 0.55736 0.00006 0.00006 -0.00004 137 2S 0.00000 0.46552 0.00009 0.00007 -0.00007 138 2PX 0.00001 0.00001 -0.00006 -0.00008 0.00002 139 2PY 0.00002 0.00008 -0.00008 0.00008 -0.00002 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S -0.00005 0.01860 -0.00058 -0.00011 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5PZ 0.02417 18 6D 0 0.00238 19 6D+1 0.00392 20 6D-1 0.00125 21 6D+2 0.01033 22 6D-2 0.01004 23 7D 0 0.00282 24 7D+1 0.03429 25 7D-1 0.01021 26 7D+2 0.05723 27 7D-2 0.04735 28 2 N 1S 1.09474 29 2S 0.89600 30 2PX 0.31135 31 2PY 0.25063 32 2PZ 0.22365 33 3S 0.89147 34 3PX 0.66891 35 3PY 0.56219 36 3PZ 0.51368 37 4S 0.76886 38 4PX 0.43271 39 4PY 0.22853 40 4PZ 0.42551 41 5S 0.04349 42 5PX 0.00900 43 5PY 0.01795 44 5PZ -0.01450 45 6D 0 0.00119 46 6D+1 0.00077 47 6D-1 0.00082 48 6D+2 0.00198 49 6D-2 0.00312 50 7D 0 0.00323 51 7D+1 0.01092 52 7D-1 0.01493 53 7D+2 0.01361 54 7D-2 0.01317 55 3 C 1S 1.10355 56 2S 0.88466 57 2PX 0.21826 58 2PY 0.22646 59 2PZ 0.18034 60 3S 0.78511 61 3PX 0.47631 62 3PY 0.47580 63 3PZ 0.43140 64 4S 0.15876 65 4PX -0.07541 66 4PY -0.06120 67 4PZ 0.27238 68 5S 0.24049 69 5PX -0.00570 70 5PY 0.00958 71 5PZ 0.03914 72 6D 0 0.00330 73 6D+1 0.00375 74 6D-1 0.00495 75 6D+2 0.01214 76 6D-2 0.01438 77 7D 0 0.00114 78 7D+1 0.03987 79 7D-1 0.04114 80 7D+2 0.08557 81 7D-2 0.08651 82 4 C 1S 1.10319 83 2S 0.88500 84 2PX 0.24200 85 2PY 0.22351 86 2PZ 0.19722 87 3S 0.76704 88 3PX 0.52676 89 3PY 0.50002 90 3PZ 0.47882 91 4S 0.31886 92 4PX 0.09555 93 4PY 0.06921 94 4PZ 0.30905 95 5S -0.30771 96 5PX -0.01138 97 5PY 0.02821 98 5PZ -0.00852 99 6D 0 0.00217 100 6D+1 0.00169 101 6D-1 0.00265 102 6D+2 0.00696 103 6D-2 0.00877 104 7D 0 0.00407 105 7D+1 0.02816 106 7D-1 0.03346 107 7D+2 0.05015 108 7D-2 0.03223 109 5 C 1S 1.10335 110 2S 0.88476 111 2PX 0.21770 112 2PY 0.24813 113 2PZ 0.18392 114 3S 0.77830 115 3PX 0.48930 116 3PY 0.52881 117 3PZ 0.44527 118 4S 0.20419 119 4PX -0.00911 120 4PY -0.00463 121 4PZ 0.27117 122 5S 0.12917 123 5PX -0.04248 124 5PY 0.12475 125 5PZ 0.04239 126 6D 0 0.00256 127 6D+1 0.00354 128 6D-1 0.00365 129 6D+2 0.00875 130 6D-2 0.01105 131 7D 0 0.00637 132 7D+1 0.03376 133 7D-1 0.04285 134 7D+2 0.05984 135 7D-2 0.06679 136 6 N 1S 1.09446 137 2S 0.89626 138 2PX 0.25776 139 2PY 0.25705 140 2PZ 0.30277 141 3S 0.85503 142 3PX 0.57874 143 3PY 0.58974 144 3PZ 0.66477 145 4S 0.61371 146 4PX 0.26571 147 4PY 0.26524 148 4PZ 0.55625 149 5S 0.00470 150 5PX 0.03835 151 5PY 0.02797 152 5PZ 0.01491 153 6D 0 0.00074 154 6D+1 0.00040 155 6D-1 0.00067 156 6D+2 0.00241 157 6D-2 0.00226 158 7D 0 0.00338 159 7D+1 0.00932 160 7D-1 0.01427 161 7D+2 0.01345 162 7D-2 0.01618 163 7 C 1S 1.10341 164 2S 0.88489 165 2PX 0.25016 166 2PY 0.21011 167 2PZ 0.18218 168 3S 0.78195 169 3PX 0.50851 170 3PY 0.46346 171 3PZ 0.43035 172 4S 0.31398 173 4PX 0.11877 174 4PY 0.10766 175 4PZ 0.29674 176 5S -0.05780 177 5PX 0.00071 178 5PY 0.01047 179 5PZ 0.02789 180 6D 0 0.00244 181 6D+1 0.00307 182 6D-1 0.00319 183 6D+2 0.01045 184 6D-2 0.00807 185 7D 0 0.00324 186 7D+1 0.02153 187 7D-1 0.02301 188 7D+2 0.02990 189 7D-2 0.05869 190 8 N 1S 1.09486 191 2S 0.89582 192 2PX 0.25048 193 2PY 0.29678 194 2PZ 0.22418 195 3S 0.90018 196 3PX 0.56069 197 3PY 0.64326 198 3PZ 0.51113 199 4S 0.83104 200 4PX 0.25966 201 4PY 0.39435 202 4PZ 0.42895 203 5S 0.08618 204 5PX -0.02250 205 5PY 0.00387 206 5PZ -0.00422 207 6D 0 0.00122 208 6D+1 0.00102 209 6D-1 0.00083 210 6D+2 0.00268 211 6D-2 0.00274 212 7D 0 0.00380 213 7D+1 0.01667 214 7D-1 0.01337 215 7D+2 0.01340 216 7D-2 0.01584 217 9 H 1S 0.27810 218 2S 0.50847 219 3S 0.05938 220 4PX 0.01216 221 4PY 0.00975 222 4PZ 0.00571 223 10 H 1S 0.26983 224 2S 0.44302 225 3S -0.03215 226 4PX 0.02266 227 4PY 0.01199 228 4PZ 0.01486 229 11 N 1S 1.09479 230 2S 0.89587 231 2PX 0.27635 232 2PY 0.28140 233 2PZ 0.22273 234 3S 0.89372 235 3PX 0.60766 236 3PY 0.61698 237 3PZ 0.50958 238 4S 0.78210 239 4PX 0.33823 240 4PY 0.34276 241 4PZ 0.42928 242 5S 0.01425 243 5PX 0.00464 244 5PY 0.00312 245 5PZ -0.01158 246 6D 0 0.00120 247 6D+1 0.00084 248 6D-1 0.00081 249 6D+2 0.00420 250 6D-2 0.00109 251 7D 0 0.00343 252 7D+1 0.01363 253 7D-1 0.01383 254 7D+2 0.01699 255 7D-2 0.01261 256 12 F 1S 1.07732 257 2S 0.91710 258 2PX 0.37864 259 2PY 0.38477 260 2PZ 0.41771 261 3S 1.08436 262 3PX 0.75899 263 3PY 0.76844 264 3PZ 0.81502 265 4S 0.93051 266 4PX 0.54238 267 4PY 0.53988 268 4PZ 0.60955 269 5S 0.00235 270 5PX 0.00784 271 5PY 0.02782 272 5PZ 0.01493 273 6D 0 0.00012 274 6D+1 0.00007 275 6D-1 0.00007 276 6D+2 0.00014 277 6D-2 0.00039 278 7D 0 0.00201 279 7D+1 0.00237 280 7D-1 0.00217 281 7D+2 0.00283 282 7D-2 0.00605 283 13 H 1S 0.28205 284 2S 0.51087 285 3S 0.06473 286 4PX 0.00367 287 4PY 0.01690 288 4PZ 0.00492 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.911674 0.375779 -0.167575 0.182274 -0.318769 -0.007015 2 N 0.375779 6.740706 0.490535 -0.099481 -0.059012 0.010792 3 C -0.167575 0.490535 6.506204 -0.000844 -0.834195 0.042040 4 C 0.182274 -0.099481 -0.000844 6.903804 -1.434299 0.082590 5 C -0.318769 -0.059012 -0.834195 -1.434299 7.746483 0.139789 6 N -0.007015 0.010792 0.042040 0.082590 0.139789 6.523573 7 C -0.009403 -0.023806 -0.122668 -0.245742 -0.017151 0.279259 8 N -0.006118 0.003639 -0.338824 0.205234 0.348585 0.002571 9 H 0.000902 -0.000043 0.003096 0.034199 -0.008017 -0.054338 10 H -0.000231 -0.000437 0.005805 0.036598 -0.074511 0.374839 11 N 0.390106 0.009341 -0.006441 0.001156 0.334378 -0.044459 12 F 0.028408 0.011238 0.075792 -0.086296 -0.009265 -0.002485 13 H 0.436928 -0.071357 -0.000225 0.007948 0.020133 -0.000626 7 8 9 10 11 12 1 C -0.009403 -0.006118 0.000902 -0.000231 0.390106 0.028408 2 N -0.023806 0.003639 -0.000043 -0.000437 0.009341 0.011238 3 C -0.122668 -0.338824 0.003096 0.005805 -0.006441 0.075792 4 C -0.245742 0.205234 0.034199 0.036598 0.001156 -0.086296 5 C -0.017151 0.348585 -0.008017 -0.074511 0.334378 -0.009265 6 N 0.279259 0.002571 -0.054338 0.374839 -0.044459 -0.002485 7 C 5.134244 0.361984 0.427893 -0.022377 0.014244 0.019834 8 N 0.361984 6.891190 -0.061320 -0.004219 0.009058 0.013919 9 H 0.427893 -0.061320 0.530829 -0.000278 0.000644 0.000017 10 H -0.022377 -0.004219 -0.000278 0.401173 0.013843 0.000043 11 N 0.014244 0.009058 0.000644 0.013843 6.714170 0.007529 12 F 0.019834 0.013919 0.000017 0.000043 0.007529 9.235732 13 H 0.000730 0.000580 0.000000 -0.000053 -0.073058 -0.000611 13 1 C 0.436928 2 N -0.071357 3 C -0.000225 4 C 0.007948 5 C 0.020133 6 N -0.000626 7 C 0.000730 8 N 0.000580 9 H 0.000000 10 H -0.000053 11 N -0.073058 12 F -0.000611 13 H 0.562765 Mulliken charges: 1 1 C 0.183040 2 N -0.387895 3 C 0.347299 4 C 0.412858 5 C 0.165851 6 N -0.346530 7 C 0.202959 8 N -0.426278 9 H 0.126415 10 H 0.269803 11 N -0.370510 12 F -0.293857 13 H 0.116846 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.299886 2 N -0.387895 3 C 0.347299 4 C 0.412858 5 C 0.165851 6 N -0.076727 7 C 0.329374 8 N -0.426278 11 N -0.370510 12 F -0.293857 Electronic spatial extent (au): = 1131.7443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8169 Y= -0.7319 Z= -0.0000 Tot= 4.8722 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.1085 YY= -60.3165 ZZ= -55.9096 XY= 4.2293 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6697 YY= -5.5383 ZZ= -1.1314 XY= 4.2293 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 52.9160 YYY= -6.1754 ZZZ= 0.0000 XYY= -5.1027 XXY= 12.2781 XXZ= -0.0000 XZZ= -5.9198 YZZ= 2.5340 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -672.2737 YYYY= -622.5880 ZZZZ= -56.0206 XXXY= -60.4114 XXXZ= 0.0000 YYYX= -20.3297 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -213.8624 XXZZ= -141.4416 YYZZ= -116.4149 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -24.8168 N-N= 5.018938259730D+02 E-N=-2.200543842894D+03 KE= 5.095299487489D+02 Symmetry A' KE= 4.891821298953D+02 Symmetry A" KE= 2.034781885365D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.712709 37.180403 2 O -14.404187 22.047297 3 O -14.340995 22.049003 4 O -14.335803 22.050222 5 O -14.335003 22.048939 6 O -10.319946 15.956942 7 O -10.274180 15.951675 8 O -10.273473 15.953881 9 O -10.261390 15.955190 10 O -10.231792 15.950173 11 O -1.258479 3.648290 12 O -1.067092 1.814704 13 O -1.006133 1.918763 14 O -0.934394 2.132245 15 O -0.903342 2.198220 16 O -0.803858 1.906694 17 O -0.701544 1.945935 18 O -0.686501 1.816909 19 O -0.658640 1.734007 20 O -0.615693 2.039445 21 O -0.579832 2.101995 22 O -0.540191 1.871032 23 O -0.513011 1.810720 24 O -0.508678 2.117017 25 O -0.492475 1.635918 26 O -0.478614 1.882479 27 O -0.458528 1.643184 28 O -0.420302 3.001382 29 O -0.413606 1.535553 30 O -0.354854 1.732457 31 O -0.348773 1.988956 32 O -0.316282 1.938146 33 O -0.304571 1.688845 34 O -0.287086 1.994499 35 O -0.273772 1.523856 36 V -0.062663 1.743721 37 V -0.032948 1.757488 38 V -0.017627 0.406186 39 V 0.002959 1.697166 40 V 0.011264 0.301394 41 V 0.020515 0.367035 42 V 0.027608 0.396145 43 V 0.038506 0.290340 44 V 0.047692 0.352569 45 V 0.059333 0.348709 46 V 0.066283 0.299371 47 V 0.072774 0.362034 48 V 0.079058 0.353638 49 V 0.090238 0.281425 50 V 0.094630 0.407330 51 V 0.115960 0.456408 52 V 0.123260 0.525473 53 V 0.125474 0.888635 54 V 0.127372 0.280573 55 V 0.131609 1.127709 56 V 0.147944 1.480752 57 V 0.150765 1.004389 58 V 0.156702 0.662114 59 V 0.163320 0.771614 60 V 0.165230 0.786176 61 V 0.176843 0.962303 62 V 0.183586 0.778382 63 V 0.192124 0.451461 64 V 0.196139 0.554216 65 V 0.199261 0.715247 66 V 0.208001 0.667802 67 V 0.224335 0.771749 68 V 0.225480 0.479785 69 V 0.227663 1.261204 70 V 0.230641 0.808756 71 V 0.236826 1.115471 72 V 0.247539 0.558720 73 V 0.248448 1.323013 74 V 0.250707 0.985958 75 V 0.256719 1.093088 76 V 0.270674 0.821442 77 V 0.276042 1.149238 78 V 0.281249 1.013495 79 V 0.297014 1.033208 80 V 0.314124 1.254096 81 V 0.331608 0.807340 82 V 0.332748 1.497027 83 V 0.336143 0.973544 84 V 0.352610 1.438208 85 V 0.362102 1.094522 86 V 0.381268 2.203201 87 V 0.386565 1.796776 88 V 0.408110 0.970214 89 V 0.426044 1.883930 90 V 0.455237 1.615953 91 V 0.467446 1.957251 92 V 0.479043 1.244004 93 V 0.499926 1.509027 94 V 0.512225 1.422212 95 V 0.530679 1.526842 96 V 0.535361 1.339323 97 V 0.552844 1.339421 98 V 0.554165 2.538958 99 V 0.567513 2.130922 100 V 0.572878 1.415466 101 V 0.600585 1.287250 102 V 0.602333 1.357303 103 V 0.639419 1.577944 104 V 0.654707 1.678259 105 V 0.659929 1.448281 106 V 0.672485 2.252262 107 V 0.676876 2.307354 108 V 0.688154 1.840722 109 V 0.698309 1.913062 110 V 0.716277 1.947439 111 V 0.736736 2.164947 112 V 0.753725 1.432324 113 V 0.755257 1.544231 114 V 0.769466 1.849257 115 V 0.786039 1.709559 116 V 0.789393 1.827795 117 V 0.792421 2.013250 118 V 0.800446 2.040152 119 V 0.823340 1.932928 120 V 0.823653 1.750263 121 V 0.844339 1.775898 122 V 0.850550 1.840308 123 V 0.861236 1.859336 124 V 0.875350 2.021778 125 V 0.882348 1.807151 126 V 0.882997 1.844432 127 V 0.905865 1.803200 128 V 0.913858 1.797142 129 V 0.925117 1.866206 130 V 0.930523 1.935832 131 V 0.946869 2.061342 132 V 0.955723 2.138573 133 V 0.958528 1.802992 134 V 0.976743 1.809810 135 V 1.021064 1.925532 136 V 1.031612 1.920249 137 V 1.063115 2.223411 138 V 1.107058 2.260375 139 V 1.169360 2.173349 140 V 1.187812 2.027116 141 V 1.202613 2.375681 142 V 1.228469 2.450536 143 V 1.229084 1.915326 144 V 1.284679 2.414970 145 V 1.325691 2.189530 146 V 1.327047 2.432717 147 V 1.335052 2.812750 148 V 1.345384 2.260408 149 V 1.353125 2.519888 150 V 1.368325 2.448957 151 V 1.386001 3.240112 152 V 1.395654 2.814480 153 V 1.433693 2.882746 154 V 1.449629 2.796644 155 V 1.485283 2.320706 156 V 1.486582 2.878563 157 V 1.503421 2.798359 158 V 1.511854 2.349819 159 V 1.530517 3.129969 160 V 1.538144 2.380942 161 V 1.538389 3.011569 162 V 1.555298 2.441888 163 V 1.572507 3.267162 164 V 1.598280 3.051289 165 V 1.672056 3.021709 166 V 1.707902 2.553597 167 V 1.727523 2.965819 168 V 1.769113 3.187373 169 V 1.827727 2.663364 170 V 1.829221 3.411460 171 V 1.840008 2.633782 172 V 1.866700 3.326771 173 V 1.907284 2.799626 174 V 1.912513 3.552487 175 V 1.922727 3.127228 176 V 1.969566 3.705833 177 V 1.976734 3.983530 178 V 2.021099 2.875012 179 V 2.058365 3.743598 180 V 2.070892 3.712069 181 V 2.107392 4.131487 182 V 2.157349 3.507023 183 V 2.190865 4.004396 184 V 2.198606 3.313589 185 V 2.293775 3.956996 186 V 2.385874 3.922855 187 V 2.388291 3.707964 188 V 2.467086 4.228150 189 V 2.503985 3.855106 190 V 2.556999 4.491208 191 V 2.582178 4.552655 192 V 2.599552 4.675350 193 V 2.731887 4.370746 194 V 2.776480 4.819434 195 V 2.786363 6.287326 196 V 2.791348 6.285460 197 V 2.806339 5.049214 198 V 2.812009 6.287868 199 V 2.858190 4.409968 200 V 2.859624 6.014983 201 V 2.945864 4.845787 202 V 2.950442 6.379400 203 V 3.050944 5.116695 204 V 3.121771 5.677649 205 V 3.134767 4.939244 206 V 3.164945 5.114221 207 V 3.252221 5.963552 208 V 3.257078 5.208120 209 V 3.280624 5.201964 210 V 3.314385 6.428025 211 V 3.329188 5.213003 212 V 3.338655 5.123869 213 V 3.367837 5.998095 214 V 3.395597 6.025359 215 V 3.398304 5.156743 216 V 3.407292 5.931678 217 V 3.441533 5.898895 218 V 3.458046 6.152304 219 V 3.460425 5.207843 220 V 3.520016 6.332414 221 V 3.538119 6.764221 222 V 3.565728 6.171301 223 V 3.571663 5.369202 224 V 3.574696 6.600512 225 V 3.611035 6.653419 226 V 3.612716 5.497896 227 V 3.686110 6.884080 228 V 3.721190 6.157658 229 V 3.772283 6.725576 230 V 3.778749 6.267609 231 V 3.847887 7.048495 232 V 3.861087 8.796142 233 V 3.898578 6.340209 234 V 3.902673 6.660175 235 V 3.930342 8.768250 236 V 3.950369 8.826783 237 V 3.953453 6.322539 238 V 3.967167 8.816195 239 V 3.986319 6.266707 240 V 4.051605 6.582977 241 V 4.234104 7.234812 242 V 4.433770 8.003564 243 V 4.519569 8.875181 244 V 4.598957 8.978882 245 V 4.725124 8.445181 246 V 4.872628 7.373312 247 V 4.915228 7.378548 248 V 4.950840 8.614312 249 V 4.960307 7.429842 250 V 4.983789 7.432956 251 V 4.987166 9.376314 252 V 5.010933 7.460686 253 V 5.038475 7.475970 254 V 5.076688 7.494719 255 V 5.087150 7.876672 256 V 5.124108 7.777334 257 V 5.129435 8.230145 258 V 5.153702 7.820627 259 V 5.156646 7.588725 260 V 5.196888 8.137416 261 V 5.287716 8.069216 262 V 5.314794 8.286050 263 V 5.355699 8.526450 264 V 5.444346 8.224477 265 V 5.525991 8.587848 266 V 5.561910 8.686537 267 V 5.602651 8.827852 268 V 5.681534 8.824564 269 V 5.746968 9.172416 270 V 5.805828 9.739900 271 V 6.309982 15.116948 272 V 6.471826 15.115248 273 V 6.803575 15.294219 274 V 9.076124 13.769636 275 V 9.136928 13.828008 276 V 9.257678 13.966603 277 V 9.522877 14.197449 278 V 9.725318 14.450507 279 V 23.866472 60.346220 280 V 23.994028 60.414841 281 V 24.079863 60.404600 282 V 24.110589 60.476638 283 V 24.142935 60.505786 284 V 35.583347 89.013485 285 V 35.666307 89.022159 286 V 35.696777 89.020942 287 V 35.786032 89.036612 288 V 66.839776 163.855697 Total kinetic energy from orbitals= 5.095299487489D+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: C5H3N4F 6-fluoro-9H-purine Storage needed: 250104 in NPA, 332836 in NBO (********** available) GSVD: LWork= 38550 too small for GESVD, short by 48915 words or 48915 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99938 -10.13477 2 C 1 S Val( 2S) 0.88275 -0.19201 3 C 1 S Ryd( 3S) 0.00275 0.82732 4 C 1 S Ryd( 4S) 0.00007 1.48272 5 C 1 S Ryd( 5S) 0.00001 21.52744 6 C 1 px Val( 2p) 0.85860 -0.02957 7 C 1 px Ryd( 4p) 0.01570 0.86877 8 C 1 px Ryd( 3p) 0.00071 0.33108 9 C 1 px Ryd( 5p) 0.00017 3.08233 10 C 1 py Val( 2p) 1.06053 -0.08569 11 C 1 py Ryd( 4p) 0.00694 1.02729 12 C 1 py Ryd( 3p) 0.00041 0.36298 13 C 1 py Ryd( 5p) 0.00008 3.17615 14 C 1 pz Val( 2p) 0.87527 -0.14526 15 C 1 pz Ryd( 4p) 0.00141 0.56284 16 C 1 pz Ryd( 3p) 0.00019 0.24811 17 C 1 pz Ryd( 5p) 0.00014 2.65503 18 C 1 dxy Ryd( 3d) 0.00118 2.39893 19 C 1 dxy Ryd( 4d) 0.00030 3.09118 20 C 1 dxz Ryd( 3d) 0.00081 2.01182 21 C 1 dxz Ryd( 4d) 0.00006 2.48728 22 C 1 dyz Ryd( 3d) 0.00062 1.86151 23 C 1 dyz Ryd( 4d) 0.00017 2.35976 24 C 1 dx2y2 Ryd( 3d) 0.00150 2.46194 25 C 1 dx2y2 Ryd( 4d) 0.00034 3.11290 26 C 1 dz2 Ryd( 3d) 0.00108 2.23323 27 C 1 dz2 Ryd( 4d) 0.00018 2.84075 28 N 2 S Cor( 1S) 1.99928 -14.14878 29 N 2 S Val( 2S) 1.38063 -0.54391 30 N 2 S Ryd( 4S) 0.00183 1.65912 31 N 2 S Ryd( 3S) 0.00030 1.03906 32 N 2 S Ryd( 5S) 0.00000 35.28271 33 N 2 px Val( 2p) 1.63226 -0.24057 34 N 2 px Ryd( 3p) 0.00588 0.76360 35 N 2 px Ryd( 4p) 0.00015 0.77039 36 N 2 px Ryd( 5p) 0.00004 4.33093 37 N 2 py Val( 2p) 1.23350 -0.20156 38 N 2 py Ryd( 4p) 0.00288 1.27937 39 N 2 py Ryd( 3p) 0.00043 0.77040 40 N 2 py Ryd( 5p) 0.00010 4.76388 41 N 2 pz Val( 2p) 1.24156 -0.21111 42 N 2 pz Ryd( 4p) 0.00049 0.60828 43 N 2 pz Ryd( 3p) 0.00017 0.58986 44 N 2 pz Ryd( 5p) 0.00001 3.82674 45 N 2 dxy Ryd( 3d) 0.00538 2.08840 46 N 2 dxy Ryd( 4d) 0.00017 5.19808 47 N 2 dxz Ryd( 3d) 0.00441 1.26659 48 N 2 dxz Ryd( 4d) 0.00002 4.92463 49 N 2 dyz Ryd( 3d) 0.00057 1.35883 50 N 2 dyz Ryd( 4d) 0.00012 4.98979 51 N 2 dx2y2 Ryd( 3d) 0.00623 1.73943 52 N 2 dx2y2 Ryd( 4d) 0.00031 5.20452 53 N 2 dz2 Ryd( 3d) 0.00493 1.48127 54 N 2 dz2 Ryd( 4d) 0.00002 4.97341 55 C 3 S Cor( 1S) 1.99853 -10.19775 56 C 3 S Val( 2S) 0.77647 -0.15872 57 C 3 S Ryd( 3S) 0.00245 1.46041 58 C 3 S Ryd( 4S) 0.00011 6.23324 59 C 3 S Ryd( 5S) 0.00004 14.60619 60 C 3 px Val( 2p) 0.84452 -0.07775 61 C 3 px Ryd( 4p) 0.01008 1.51692 62 C 3 px Ryd( 3p) 0.00089 0.67195 63 C 3 px Ryd( 5p) 0.00046 2.26270 64 C 3 py Val( 2p) 0.79354 -0.06936 65 C 3 py Ryd( 4p) 0.00686 1.32336 66 C 3 py Ryd( 3p) 0.00041 0.47667 67 C 3 py Ryd( 5p) 0.00027 2.54570 68 C 3 pz Val( 2p) 0.89267 -0.15908 69 C 3 pz Ryd( 4p) 0.00133 0.76190 70 C 3 pz Ryd( 3p) 0.00059 0.30285 71 C 3 pz Ryd( 5p) 0.00027 2.52558 72 C 3 dxy Ryd( 3d) 0.00181 2.56191 73 C 3 dxy Ryd( 4d) 0.00055 3.56472 74 C 3 dxz Ryd( 3d) 0.00129 1.94969 75 C 3 dxz Ryd( 4d) 0.00013 2.45541 76 C 3 dyz Ryd( 3d) 0.00163 1.97474 77 C 3 dyz Ryd( 4d) 0.00011 2.45004 78 C 3 dx2y2 Ryd( 3d) 0.00180 2.65239 79 C 3 dx2y2 Ryd( 4d) 0.00037 3.22725 80 C 3 dz2 Ryd( 3d) 0.00128 2.45484 81 C 3 dz2 Ryd( 4d) 0.00067 2.85567 82 C 4 S Cor( 1S) 1.99874 -10.09369 83 C 4 S Val( 2S) 0.85690 -0.16288 84 C 4 S Ryd( 4S) 0.00268 1.22145 85 C 4 S Ryd( 3S) 0.00007 0.94338 86 C 4 S Ryd( 5S) 0.00001 21.07577 87 C 4 px Val( 2p) 1.08328 -0.10729 88 C 4 px Ryd( 4p) 0.00446 1.70439 89 C 4 px Ryd( 3p) 0.00035 0.64316 90 C 4 px Ryd( 5p) 0.00018 3.11494 91 C 4 py Val( 2p) 0.96951 -0.08792 92 C 4 py Ryd( 4p) 0.00666 1.35037 93 C 4 py Ryd( 3p) 0.00056 0.46543 94 C 4 py Ryd( 5p) 0.00020 3.19102 95 C 4 pz Val( 2p) 1.07999 -0.14920 96 C 4 pz Ryd( 4p) 0.00088 0.62311 97 C 4 pz Ryd( 3p) 0.00036 0.32108 98 C 4 pz Ryd( 5p) 0.00012 2.72708 99 C 4 dxy Ryd( 3d) 0.00105 2.38047 100 C 4 dxy Ryd( 4d) 0.00063 3.89079 101 C 4 dxz Ryd( 3d) 0.00065 1.37345 102 C 4 dxz Ryd( 4d) 0.00011 3.21209 103 C 4 dyz Ryd( 3d) 0.00106 1.39299 104 C 4 dyz Ryd( 4d) 0.00017 3.17853 105 C 4 dx2y2 Ryd( 3d) 0.00098 2.26439 106 C 4 dx2y2 Ryd( 4d) 0.00070 3.77980 107 C 4 dz2 Ryd( 3d) 0.00146 2.47190 108 C 4 dz2 Ryd( 4d) 0.00011 3.58377 109 C 5 S Cor( 1S) 1.99898 -10.13879 110 C 5 S Val( 2S) 0.78670 -0.14473 111 C 5 S Ryd( 3S) 0.00331 1.09759 112 C 5 S Ryd( 4S) 0.00014 2.65935 113 C 5 S Ryd( 5S) 0.00002 19.16382 114 C 5 px Val( 2p) 0.88875 -0.08297 115 C 5 px Ryd( 4p) 0.00630 1.09648 116 C 5 px Ryd( 3p) 0.00049 0.46806 117 C 5 px Ryd( 5p) 0.00016 3.16584 118 C 5 py Val( 2p) 0.96456 -0.07427 119 C 5 py Ryd( 4p) 0.00802 1.31237 120 C 5 py Ryd( 3p) 0.00085 0.44177 121 C 5 py Ryd( 5p) 0.00020 2.99738 122 C 5 pz Val( 2p) 0.96125 -0.15640 123 C 5 pz Ryd( 4p) 0.00133 0.59813 124 C 5 pz Ryd( 3p) 0.00051 0.28759 125 C 5 pz Ryd( 5p) 0.00016 2.70147 126 C 5 dxy Ryd( 3d) 0.00081 2.60024 127 C 5 dxy Ryd( 4d) 0.00068 3.52599 128 C 5 dxz Ryd( 3d) 0.00078 2.09602 129 C 5 dxz Ryd( 4d) 0.00019 2.38982 130 C 5 dyz Ryd( 3d) 0.00083 2.09653 131 C 5 dyz Ryd( 4d) 0.00017 2.55251 132 C 5 dx2y2 Ryd( 3d) 0.00076 2.41717 133 C 5 dx2y2 Ryd( 4d) 0.00079 3.51182 134 C 5 dz2 Ryd( 3d) 0.00099 2.55234 135 C 5 dz2 Ryd( 4d) 0.00054 3.10955 136 N 6 S Cor( 1S) 1.99929 -14.22865 137 N 6 S Val( 2S) 1.25132 -0.58445 138 N 6 S Ryd( 4S) 0.00078 1.59028 139 N 6 S Ryd( 3S) 0.00027 1.13441 140 N 6 S Ryd( 5S) 0.00000 35.08779 141 N 6 px Val( 2p) 1.37028 -0.30320 142 N 6 px Ryd( 4p) 0.00280 1.02824 143 N 6 px Ryd( 3p) 0.00048 0.66268 144 N 6 px Ryd( 5p) 0.00003 4.56020 145 N 6 py Val( 2p) 1.31784 -0.29550 146 N 6 py Ryd( 4p) 0.00302 0.90764 147 N 6 py Ryd( 3p) 0.00046 0.83821 148 N 6 py Ryd( 5p) 0.00005 4.55056 149 N 6 pz Val( 2p) 1.60274 -0.30656 150 N 6 pz Ryd( 3p) 0.00228 0.42490 151 N 6 pz Ryd( 4p) 0.00031 0.62215 152 N 6 pz Ryd( 5p) 0.00001 3.78280 153 N 6 dxy Ryd( 3d) 0.00143 1.87893 154 N 6 dxy Ryd( 4d) 0.00028 5.13742 155 N 6 dxz Ryd( 3d) 0.00063 1.33435 156 N 6 dxz Ryd( 4d) 0.00003 4.73628 157 N 6 dyz Ryd( 3d) 0.00045 1.36278 158 N 6 dyz Ryd( 4d) 0.00005 4.76349 159 N 6 dx2y2 Ryd( 3d) 0.00165 1.93358 160 N 6 dx2y2 Ryd( 4d) 0.00014 5.09154 161 N 6 dz2 Ryd( 3d) 0.00239 1.61545 162 N 6 dz2 Ryd( 4d) 0.00004 4.87324 163 C 7 S Cor( 1S) 1.99938 -10.14607 164 C 7 S Val( 2S) 0.89031 -0.21190 165 C 7 S Ryd( 3S) 0.00299 0.75601 166 C 7 S Ryd( 4S) 0.00015 1.32656 167 C 7 S Ryd( 5S) 0.00001 21.82317 168 C 7 px Val( 2p) 1.01268 -0.09098 169 C 7 px Ryd( 4p) 0.00731 1.03626 170 C 7 px Ryd( 3p) 0.00078 0.34404 171 C 7 px Ryd( 5p) 0.00015 2.99836 172 C 7 py Val( 2p) 0.87058 -0.07066 173 C 7 py Ryd( 4p) 0.00845 0.90722 174 C 7 py Ryd( 3p) 0.00043 0.31693 175 C 7 py Ryd( 5p) 0.00018 3.04336 176 C 7 pz Val( 2p) 0.93891 -0.16575 177 C 7 pz Ryd( 4p) 0.00279 0.55169 178 C 7 pz Ryd( 3p) 0.00039 0.22057 179 C 7 pz Ryd( 5p) 0.00021 2.61610 180 C 7 dxy Ryd( 3d) 0.00123 2.54835 181 C 7 dxy Ryd( 4d) 0.00052 3.06592 182 C 7 dxz Ryd( 3d) 0.00093 1.93172 183 C 7 dxz Ryd( 4d) 0.00012 2.36222 184 C 7 dyz Ryd( 3d) 0.00060 1.93331 185 C 7 dyz Ryd( 4d) 0.00011 2.36275 186 C 7 dx2y2 Ryd( 3d) 0.00132 2.36533 187 C 7 dx2y2 Ryd( 4d) 0.00015 2.98870 188 C 7 dz2 Ryd( 3d) 0.00120 2.24203 189 C 7 dz2 Ryd( 4d) 0.00021 2.77896 190 N 8 S Cor( 1S) 1.99942 -14.14131 191 N 8 S Val( 2S) 1.40859 -0.55102 192 N 8 S Ryd( 4S) 0.00275 1.75802 193 N 8 S Ryd( 3S) 0.00020 1.07402 194 N 8 S Ryd( 5S) 0.00000 35.32064 195 N 8 px Val( 2p) 1.24065 -0.18922 196 N 8 px Ryd( 4p) 0.00410 1.02813 197 N 8 px Ryd( 3p) 0.00031 0.92414 198 N 8 px Ryd( 5p) 0.00007 4.72285 199 N 8 py Val( 2p) 1.54982 -0.22243 200 N 8 py Ryd( 3p) 0.00446 0.67366 201 N 8 py Ryd( 4p) 0.00019 0.77302 202 N 8 py Ryd( 5p) 0.00006 4.43695 203 N 8 pz Val( 2p) 1.23219 -0.20157 204 N 8 pz Ryd( 3p) 0.00088 0.58815 205 N 8 pz Ryd( 4p) 0.00020 0.62794 206 N 8 pz Ryd( 5p) 0.00001 3.85240 207 N 8 dxy Ryd( 3d) 0.00609 1.90075 208 N 8 dxy Ryd( 4d) 0.00022 5.19155 209 N 8 dxz Ryd( 3d) 0.00130 1.32412 210 N 8 dxz Ryd( 4d) 0.00013 4.93995 211 N 8 dyz Ryd( 3d) 0.00425 1.31617 212 N 8 dyz Ryd( 4d) 0.00005 4.94231 213 N 8 dx2y2 Ryd( 3d) 0.00502 1.88357 214 N 8 dx2y2 Ryd( 4d) 0.00020 5.18353 215 N 8 dz2 Ryd( 3d) 0.00645 1.49305 216 N 8 dz2 Ryd( 4d) 0.00002 4.96427 217 H 9 S Val( 1S) 0.79827 -0.01878 218 H 9 S Ryd( 2S) 0.00027 0.94862 219 H 9 S Ryd( 3S) 0.00016 1.83404 220 H 9 px Ryd( 2p) 0.00025 2.69015 221 H 9 py Ryd( 2p) 0.00021 2.56654 222 H 9 pz Ryd( 2p) 0.00016 1.87314 223 H 10 S Val( 1S) 0.57330 0.04338 224 H 10 S Ryd( 2S) 0.00070 1.45692 225 H 10 S Ryd( 3S) 0.00037 1.75587 226 H 10 px Ryd( 2p) 0.00025 2.84175 227 H 10 py Ryd( 2p) 0.00022 2.62563 228 H 10 pz Ryd( 2p) 0.00069 1.92859 229 N 11 S Cor( 1S) 1.99933 -14.14602 230 N 11 S Val( 2S) 1.37998 -0.54395 231 N 11 S Ryd( 4S) 0.00228 1.55957 232 N 11 S Ryd( 3S) 0.00029 1.12950 233 N 11 S Ryd( 5S) 0.00000 35.29381 234 N 11 px Val( 2p) 1.41577 -0.22181 235 N 11 px Ryd( 4p) 0.00672 0.92807 236 N 11 px Ryd( 3p) 0.00025 0.88232 237 N 11 px Ryd( 5p) 0.00007 4.54201 238 N 11 py Val( 2p) 1.44347 -0.22017 239 N 11 py Ryd( 4p) 0.00365 0.89025 240 N 11 py Ryd( 3p) 0.00032 0.84715 241 N 11 py Ryd( 5p) 0.00008 4.46124 242 N 11 pz Val( 2p) 1.22804 -0.21103 243 N 11 pz Ryd( 3p) 0.00058 0.58443 244 N 11 pz Ryd( 4p) 0.00016 0.65086 245 N 11 pz Ryd( 5p) 0.00001 3.84242 246 N 11 dxy Ryd( 3d) 0.00569 1.60874 247 N 11 dxy Ryd( 4d) 0.00032 5.19554 248 N 11 dxz Ryd( 3d) 0.00217 1.31442 249 N 11 dxz Ryd( 4d) 0.00007 4.95332 250 N 11 dyz Ryd( 3d) 0.00269 1.33166 251 N 11 dyz Ryd( 4d) 0.00008 4.95550 252 N 11 dx2y2 Ryd( 3d) 0.00553 2.16821 253 N 11 dx2y2 Ryd( 4d) 0.00020 5.19596 254 N 11 dz2 Ryd( 3d) 0.00507 1.50599 255 N 11 dz2 Ryd( 4d) 0.00001 4.96839 256 F 12 S Cor( 1S) 1.99991 -24.45108 257 F 12 S Val( 2S) 1.82983 -1.28781 258 F 12 S Ryd( 3S) 0.00326 1.02707 259 F 12 S Ryd( 4S) 0.00010 1.88784 260 F 12 S Ryd( 5S) 0.00000 66.61730 261 F 12 px Val( 2p) 1.78296 -0.44255 262 F 12 px Ryd( 3p) 0.00179 0.53338 263 F 12 px Ryd( 4p) 0.00006 1.52155 264 F 12 px Ryd( 5p) 0.00002 6.29073 265 F 12 py Val( 2p) 1.79843 -0.44173 266 F 12 py Ryd( 3p) 0.00156 0.50820 267 F 12 py Ryd( 4p) 0.00008 1.55940 268 F 12 py Ryd( 5p) 0.00002 6.29282 269 F 12 pz Val( 2p) 1.90089 -0.43588 270 F 12 pz Ryd( 3p) 0.00076 0.44384 271 F 12 pz Ryd( 4p) 0.00005 1.31155 272 F 12 pz Ryd( 5p) 0.00000 6.25833 273 F 12 dxy Ryd( 3d) 0.00158 2.82920 274 F 12 dxy Ryd( 4d) 0.00001 9.45364 275 F 12 dxz Ryd( 3d) 0.00072 2.31390 276 F 12 dxz Ryd( 4d) 0.00000 9.12104 277 F 12 dyz Ryd( 3d) 0.00063 2.31872 278 F 12 dyz Ryd( 4d) 0.00000 9.12219 279 F 12 dx2y2 Ryd( 3d) 0.00121 2.86707 280 F 12 dx2y2 Ryd( 4d) 0.00002 9.45994 281 F 12 dz2 Ryd( 3d) 0.00046 2.41621 282 F 12 dz2 Ryd( 4d) 0.00000 9.18205 283 H 13 S Val( 1S) 0.81581 0.00734 284 H 13 S Ryd( 2S) 0.00036 0.70508 285 H 13 S Ryd( 3S) 0.00013 2.21175 286 H 13 px Ryd( 2p) 0.00009 2.52055 287 H 13 py Ryd( 2p) 0.00036 2.89659 288 H 13 pz Ryd( 2p) 0.00013 1.86165 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 WARNING: Population inversion found on atom C 1 Population inversion found on atom N 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom N 6 Population inversion found on atom C 7 Population inversion found on atom N 8 Population inversion found on atom N 11 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.28860 1.99938 3.67716 0.03485 5.71140 N 2 -0.52166 1.99928 5.48796 0.03442 7.52166 C 3 0.66088 1.99853 3.30720 0.03339 5.33912 C 4 -0.01185 1.99874 3.98967 0.02344 6.01185 C 5 0.37174 1.99898 3.60125 0.02803 5.62826 N 6 -0.55906 1.99929 5.54218 0.01758 7.55906 C 7 0.25791 1.99938 3.71248 0.03023 5.74209 N 8 -0.46764 1.99942 5.43126 0.03697 7.46764 H 9 0.20068 0.00000 0.79827 0.00104 0.79932 H 10 0.42446 0.00000 0.57330 0.00224 0.57554 N 11 -0.50283 1.99933 5.46726 0.03624 7.50283 F 12 -0.32437 1.99991 7.31211 0.01235 9.32437 H 13 0.18313 0.00000 0.81581 0.00106 0.81687 ======================================================================= * Total * 0.00000 19.99225 49.71592 0.29183 70.00000 Natural Population -------------------------------------------------------- Core 19.99225 ( 99.9612% of 20) Valence 49.71592 ( 99.4318% of 50) Natural Minimal Basis 69.70817 ( 99.5831% of 70) Natural Rydberg Basis 0.29183 ( 0.4169% of 70) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.88)2p( 2.79)3d( 0.01)4p( 0.02) N 2 [core]2S( 1.38)2p( 4.11)3p( 0.01)3d( 0.02) C 3 [core]2S( 0.78)2p( 2.53)3d( 0.01)4p( 0.02) C 4 [core]2S( 0.86)2p( 3.13)3d( 0.01)4p( 0.01) C 5 [core]2S( 0.79)2p( 2.81)4p( 0.02) N 6 [core]2S( 1.25)2p( 4.29)3d( 0.01)4p( 0.01) C 7 [core]2S( 0.89)2p( 2.82)3d( 0.01)4p( 0.02) N 8 [core]2S( 1.41)2p( 4.02)3p( 0.01)3d( 0.02) H 9 1S( 0.80) H 10 1S( 0.57) N 11 [core]2S( 1.38)2p( 4.09)3d( 0.02)4p( 0.01) F 12 [core]2S( 1.83)2p( 5.48) H 13 1S( 0.82) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 65.34278 4.65722 10 15 0 10 9 6 0.62 2(2) 1.90 65.34278 4.65722 10 15 0 10 9 6 0.62 3(1) 1.80 66.64498 3.35502 10 16 0 9 3 4 0.46 4(2) 1.80 66.64498 3.35502 10 16 0 9 3 4 0.46 5(1) 1.70 67.67923 2.32077 10 18 0 7 1 4 0.36 6(2) 1.70 67.10168 2.89832 10 17 0 8 2 4 0.46 7(3) 1.70 67.67923 2.32077 10 18 0 7 1 4 0.36 8(1) 1.60 67.42873 2.57127 10 17 0 8 1 4 0.36 9(2) 1.60 67.30238 2.69762 10 17 0 8 1 4 0.46 10(3) 1.60 67.42873 2.57127 10 17 0 8 1 4 0.36 11(1) 1.50 67.93206 2.06794 10 18 0 7 0 4 0.36 12(2) 1.50 67.35451 2.64549 10 17 0 8 1 4 0.46 13(3) 1.50 67.93206 2.06794 10 18 0 7 0 4 0.36 ----------------------------------------------------------------------------- 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 4 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 19.99226 ( 99.961% of 20) Valence Lewis 47.93980 ( 95.880% of 50) ================== ============================ Total Lewis 67.93206 ( 97.046% of 70) ----------------------------------------------------- Valence non-Lewis 1.92339 ( 2.748% of 70) Rydberg non-Lewis 0.14455 ( 0.206% of 70) ================== ============================ Total non-Lewis 2.06794 ( 2.954% of 70) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98249) BD ( 1) C 1 - N 2 ( 39.94%) 0.6320* C 1 s( 34.19%)p 1.92( 65.69%)d 0.00( 0.12%) 0.0002 0.5843 -0.0232 0.0013 -0.0002 -0.5424 0.0709 -0.0008 0.0035 0.5978 0.0041 -0.0126 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0243 -0.0091 0.0000 0.0000 0.0000 0.0000 -0.0043 0.0004 -0.0229 0.0047 ( 60.06%) 0.7750* N 2 s( 35.38%)p 1.82( 64.23%)d 0.01( 0.39%) -0.0004 0.5945 -0.0202 0.0003 -0.0002 0.5456 0.0067 -0.0067 -0.0006 -0.5862 0.0291 0.0062 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0409 -0.0067 0.0000 0.0000 0.0000 0.0000 0.0276 0.0004 -0.0376 0.0006 2. (1.98345) BD ( 1) C 1 - N 11 ( 39.93%) 0.6319* C 1 s( 34.83%)p 1.87( 65.03%)d 0.00( 0.13%) 0.0002 0.5897 -0.0241 -0.0007 -0.0008 0.7901 -0.0510 -0.0084 -0.0030 0.1448 0.0477 -0.0106 0.0015 0.0000 0.0000 0.0000 0.0000 0.0113 0.0006 0.0000 0.0000 0.0000 0.0000 0.0230 0.0090 -0.0239 0.0060 ( 60.07%) 0.7751* N 11 s( 35.17%)p 1.83( 64.43%)d 0.01( 0.40%) -0.0002 0.5927 0.0214 -0.0002 -0.0003 -0.7828 0.0135 0.0074 -0.0004 -0.1736 0.0335 0.0013 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0026 0.0000 0.0000 0.0000 0.0000 0.0475 0.0073 -0.0376 0.0005 3. (1.76861) BD ( 2) C 1 - N 11 ( 37.51%) 0.6124* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0234 0.0128 0.0091 0.0000 0.0000 0.0237 0.0024 0.0132 -0.0008 0.0000 0.0000 0.0000 0.0000 ( 62.49%) 0.7905* N 11 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0120 0.0083 -0.0017 0.0000 0.0000 -0.0428 -0.0030 0.0456 -0.0029 0.0000 0.0000 0.0000 0.0000 4. (1.98233) BD ( 1) C 1 - H 13 ( 59.73%) 0.7728* C 1 s( 31.03%)p 2.22( 68.88%)d 0.00( 0.09%) 0.0006 -0.5561 -0.0332 0.0001 -0.0005 0.2690 0.0086 -0.0014 -0.0011 0.7847 0.0252 0.0001 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0168 0.0007 0.0000 0.0000 0.0000 0.0000 0.0231 -0.0016 0.0055 0.0027 ( 40.27%) 0.6346* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0016 -0.0009 -0.0066 -0.0187 0.0000 5. (1.98615) BD ( 1) N 2 - C 3 ( 58.68%) 0.7660* N 2 s( 35.01%)p 1.85( 64.61%)d 0.01( 0.38%) -0.0002 0.5916 -0.0112 -0.0040 -0.0001 0.1951 0.0204 -0.0018 -0.0006 0.7792 -0.0226 -0.0055 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0409 0.0049 0.0000 0.0000 0.0000 0.0000 -0.0259 -0.0069 -0.0366 -0.0012 ( 41.32%) 0.6428* C 3 s( 35.26%)p 1.83( 64.65%)d 0.00( 0.09%) -0.0000 0.5936 -0.0131 -0.0011 -0.0000 -0.2528 0.0509 -0.0068 0.0047 -0.7613 0.0173 0.0078 0.0055 0.0000 0.0000 0.0000 0.0000 0.0135 -0.0054 0.0000 0.0000 0.0000 0.0000 -0.0158 0.0093 -0.0191 -0.0024 6. (1.74506) BD ( 2) N 2 - C 3 ( 63.05%) 0.7940* N 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0067 0.0111 -0.0002 0.0000 0.0000 0.0587 -0.0011 0.0221 0.0031 0.0000 0.0000 0.0000 0.0000 ( 36.95%) 0.6079* C 3 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0223 0.0216 0.0142 0.0000 0.0000 0.0076 0.0116 -0.0350 -0.0074 0.0000 0.0000 0.0000 0.0000 7. (1.98151) BD ( 1) C 3 - C 4 ( 48.40%) 0.6957* C 3 s( 41.03%)p 1.44( 58.92%)d 0.00( 0.05%) 0.0001 0.6403 0.0171 0.0010 0.0014 0.7214 0.0200 -0.0151 0.0033 0.2606 -0.0133 0.0010 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0125 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0171 -0.0049 -0.0054 0.0045 ( 51.60%) 0.7183* C 4 s( 36.13%)p 1.77( 63.80%)d 0.00( 0.07%) -0.0002 0.6011 0.0025 0.0013 0.0011 -0.7918 0.0022 0.0054 0.0028 -0.0990 -0.0348 0.0082 0.0013 0.0000 0.0000 0.0000 0.0000 0.0078 0.0057 0.0000 0.0000 0.0000 0.0000 0.0155 0.0105 -0.0157 -0.0003 8. (1.99532) BD ( 1) C 3 - F 12 ( 27.83%) 0.5275* C 3 s( 23.37%)p 3.27( 76.39%)d 0.01( 0.24%) -0.0003 0.4829 -0.0219 -0.0000 -0.0033 -0.6421 0.0318 0.0144 0.0049 0.5913 -0.0205 -0.0130 -0.0137 0.0000 0.0000 0.0000 0.0000 -0.0358 0.0222 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.0020 -0.0217 0.0107 ( 72.17%) 0.8495* F 12 s( 30.22%)p 2.31( 69.66%)d 0.00( 0.13%) 0.0000 0.5496 -0.0099 0.0061 -0.0001 0.6032 -0.0068 -0.0000 -0.0015 -0.5767 0.0105 0.0002 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0313 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0010 0.0001 -0.0166 -0.0013 9. (1.96747) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 31.78%)p 2.14( 68.11%)d 0.00( 0.11%) -0.0001 0.5636 0.0114 -0.0025 -0.0002 0.5091 -0.0012 -0.0022 -0.0016 -0.6495 0.0031 0.0070 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0176 -0.0122 0.0000 0.0000 0.0000 0.0000 -0.0009 -0.0048 -0.0240 0.0026 ( 50.00%) 0.7071* C 5 s( 36.06%)p 1.77( 63.88%)d 0.00( 0.06%) 0.0001 0.6000 0.0246 -0.0049 -0.0003 -0.5607 -0.0125 0.0103 0.0001 0.5691 0.0142 -0.0102 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0175 0.0071 0.0000 0.0000 0.0000 0.0000 -0.0031 0.0025 -0.0128 -0.0055 10. (1.58452) BD ( 2) C 4 - C 5 ( 55.29%) 0.7436* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0193 0.0149 0.0085 0.0000 0.0000 0.0033 0.0016 -0.0242 0.0022 0.0000 0.0000 0.0000 0.0000 ( 44.71%) 0.6687* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0292 0.0179 0.0117 0.0000 0.0000 -0.0141 -0.0034 0.0130 0.0033 0.0000 0.0000 0.0000 0.0000 11. (1.97567) BD ( 1) C 4 - N 8 ( 43.09%) 0.6564* C 4 s( 31.77%)p 2.14( 68.14%)d 0.00( 0.09%) -0.0001 0.5633 -0.0210 0.0015 -0.0010 0.3359 0.0302 -0.0120 -0.0023 0.7519 -0.0459 -0.0056 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0121 0.0108 0.0000 0.0000 0.0000 0.0000 -0.0021 -0.0120 -0.0228 0.0013 ( 56.91%) 0.7544* N 8 s( 30.70%)p 2.24( 68.91%)d 0.01( 0.40%) -0.0002 0.5538 -0.0151 -0.0060 0.0002 -0.5106 0.0313 0.0040 0.0004 -0.6536 -0.0079 0.0076 0.0007 0.0000 0.0000 0.0000 0.0000 0.0231 0.0069 0.0000 0.0000 0.0000 0.0000 -0.0421 -0.0031 -0.0399 0.0013 12. (1.98544) BD ( 1) C 5 - N 6 ( 38.17%) 0.6178* C 5 s( 28.21%)p 2.54( 71.69%)d 0.00( 0.10%) -0.0002 0.5309 -0.0164 0.0056 0.0005 0.8109 -0.0349 -0.0056 -0.0042 0.2388 0.0304 -0.0055 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0162 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0109 -0.0142 -0.0184 -0.0027 ( 61.83%) 0.7863* N 6 s( 35.19%)p 1.84( 64.65%)d 0.00( 0.16%) -0.0001 0.5932 -0.0013 -0.0040 0.0001 -0.6798 -0.0076 0.0109 -0.0007 -0.4282 0.0287 0.0005 0.0003 0.0000 0.0000 0.0000 0.0000 0.0170 0.0042 0.0000 0.0000 0.0000 0.0000 0.0218 0.0000 -0.0284 0.0032 13. (1.98399) BD ( 1) C 5 - N 11 ( 42.57%) 0.6524* C 5 s( 35.35%)p 1.83( 64.58%)d 0.00( 0.07%) -0.0000 0.5941 -0.0225 0.0010 -0.0002 -0.1608 -0.0356 0.0036 0.0022 -0.7858 0.0336 0.0086 0.0050 0.0000 0.0000 0.0000 0.0000 0.0057 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0135 0.0129 -0.0168 -0.0044 ( 57.43%) 0.7578* N 11 s( 34.45%)p 1.89( 65.19%)d 0.01( 0.37%) -0.0001 0.5867 0.0130 -0.0042 -0.0000 0.2741 -0.0302 -0.0037 -0.0001 0.7587 -0.0084 -0.0079 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0039 0.0043 0.0000 0.0000 0.0000 0.0000 -0.0472 -0.0074 -0.0367 -0.0008 14. (1.98843) BD ( 1) N 6 - C 7 ( 63.41%) 0.7963* N 6 s( 34.23%)p 1.92( 65.61%)d 0.00( 0.15%) -0.0001 0.5850 0.0084 -0.0040 -0.0001 0.0010 -0.0362 0.0085 -0.0001 0.8090 -0.0141 -0.0091 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0147 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0225 -0.0040 -0.0280 0.0039 ( 36.59%) 0.6049* C 7 s( 30.13%)p 2.31( 69.72%)d 0.00( 0.15%) 0.0000 0.5487 -0.0155 -0.0010 -0.0003 0.1589 -0.0556 0.0065 -0.0005 -0.8169 0.0359 0.0129 0.0029 0.0000 0.0000 0.0000 0.0000 -0.0037 -0.0076 0.0000 0.0000 0.0000 0.0000 -0.0287 -0.0070 -0.0232 0.0028 15. (1.98913) BD ( 1) N 6 - H 10 ( 71.77%) 0.8472* N 6 s( 30.31%)p 2.30( 69.62%)d 0.00( 0.06%) -0.0002 0.5505 -0.0051 0.0088 0.0000 0.7325 -0.0032 -0.0002 -0.0022 -0.3996 -0.0023 0.0040 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0151 -0.0056 0.0000 0.0000 0.0000 0.0000 0.0104 0.0027 -0.0163 0.0009 ( 28.23%) 0.5313* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0044 0.0008 -0.0188 0.0129 0.0000 16. (1.98538) BD ( 1) C 7 - N 8 ( 41.52%) 0.6443* C 7 s( 35.46%)p 1.82( 64.40%)d 0.00( 0.14%) 0.0001 0.5948 -0.0291 0.0016 -0.0008 -0.7598 0.0215 0.0146 0.0005 0.2480 -0.0667 0.0062 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0083 -0.0076 0.0000 0.0000 0.0000 0.0000 0.0239 0.0061 -0.0257 0.0074 ( 58.48%) 0.7647* N 8 s( 34.78%)p 1.86( 64.72%)d 0.01( 0.50%) -0.0001 0.5892 -0.0266 0.0007 -0.0003 0.7939 -0.0300 -0.0079 0.0009 -0.1222 -0.0309 0.0028 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0454 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0280 0.0073 -0.0458 0.0017 17. (1.88153) BD ( 2) C 7 - N 8 ( 40.63%) 0.6374* C 7 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0340 0.0158 0.0115 0.0000 0.0000 -0.0280 -0.0031 -0.0001 0.0026 0.0000 0.0000 0.0000 0.0000 ( 59.37%) 0.7705* N 8 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0047 0.0108 -0.0018 0.0000 0.0000 0.0333 0.0051 -0.0583 0.0019 0.0000 0.0000 0.0000 0.0000 18. (1.98509) BD ( 1) C 7 - H 9 ( 60.44%) 0.7774* C 7 s( 34.40%)p 1.90( 65.53%)d 0.00( 0.07%) -0.0004 0.5859 0.0278 -0.0012 0.0006 0.6257 0.0226 -0.0030 -0.0054 0.5131 0.0018 -0.0022 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0234 0.0003 0.0000 0.0000 0.0000 0.0000 0.0080 -0.0016 -0.0077 0.0005 ( 39.56%) 0.6290* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0013 0.0003 -0.0157 -0.0144 0.0000 19. (1.99938) CR ( 1) C 1 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 -0.0006 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 20. (1.99928) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0004 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 21. (1.99855) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 22. (1.99874) CR ( 1) C 4 s(100.00%) 1.0000 0.0002 -0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 23. (1.99899) CR ( 1) C 5 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 0.0000 0.0000 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. (1.99929) CR ( 1) N 6 s(100.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 25. (1.99938) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0003 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. (1.99942) CR ( 1) N 8 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 -0.0002 -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 27. (1.99933) CR ( 1) N 11 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 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 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. (1.99991) CR ( 1) F 12 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 29. (1.88838) LP ( 1) N 2 s( 29.54%)p 2.37( 70.11%)d 0.01( 0.35%) 0.0002 0.5431 0.0201 0.0035 0.0002 -0.8108 -0.0263 0.0004 -0.0013 -0.2073 0.0031 -0.0048 -0.0019 -0.0000 -0.0000 -0.0000 -0.0000 -0.0217 0.0009 -0.0000 -0.0000 -0.0000 -0.0000 -0.0460 0.0049 0.0294 -0.0010 30. (1.60389) LP ( 1) N 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0182 0.0135 0.0013 0.0000 0.0000 -0.0126 0.0004 0.0067 0.0003 0.0000 0.0000 0.0000 0.0000 31. (1.92574) LP ( 1) N 8 s( 34.54%)p 1.88( 65.11%)d 0.01( 0.35%) 0.0000 0.5872 0.0234 0.0032 0.0001 -0.3173 -0.0096 0.0043 -0.0008 0.7414 0.0243 0.0026 0.0015 0.0000 0.0000 0.0000 0.0000 0.0380 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0309 -0.0023 0.0334 -0.0023 32. (1.91087) LP ( 1) N 11 s( 30.35%)p 2.28( 69.29%)d 0.01( 0.36%) -0.0000 0.5505 -0.0215 0.0036 0.0002 0.5518 0.0325 0.0008 0.0002 -0.6221 -0.0144 -0.0029 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0510 -0.0055 0.0000 0.0000 0.0000 0.0000 0.0032 0.0009 0.0308 -0.0014 33. (1.99083) LP ( 1) F 12 s( 69.78%)p 0.43( 30.21%)d 0.00( 0.01%) -0.0002 0.8353 0.0064 -0.0030 0.0000 -0.4002 0.0022 0.0018 -0.0020 0.3767 -0.0040 -0.0013 0.0017 0.0000 0.0000 0.0000 0.0000 0.0077 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0000 0.0043 0.0005 34. (1.96633) LP ( 2) F 12 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 0.0036 -0.0028 0.0003 0.0000 0.6891 0.0031 0.0021 0.0003 0.7242 0.0040 0.0011 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0020 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0243 -0.0015 0.0001 -0.0000 35. (1.90216) LP ( 3) F 12 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0050 -0.0010 -0.0002 0.0000 0.0000 0.0186 -0.0007 -0.0172 0.0006 0.0000 0.0000 0.0000 0.0000 36. (0.01245) RY*( 1) C 1 s( 0.16%)p99.99( 98.52%)d 7.99( 1.31%) 0.0000 -0.0012 0.0372 0.0145 0.0071 0.0880 0.9450 0.0686 -0.0919 -0.0311 -0.2623 -0.0319 0.0233 0.0000 0.0000 0.0000 0.0000 -0.0620 -0.0635 0.0000 0.0000 0.0000 0.0000 -0.0560 -0.0416 0.0123 -0.0154 37. (0.00538) RY*( 2) C 1 s( 0.81%)p99.99( 87.53%)d14.33( 11.65%) 0.0000 -0.0138 0.0771 0.0441 0.0073 -0.0208 0.2383 -0.0182 0.0127 -0.0391 0.8915 -0.1250 0.0754 0.0000 0.0000 0.0000 0.0000 -0.1334 -0.1133 0.0000 0.0000 0.0000 0.0000 0.1922 0.1373 0.1367 -0.1068 38. (0.00125) RY*( 3) C 1 s( 0.00%)p 1.00( 48.82%)d 1.05( 51.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0031 -0.6562 0.1814 -0.1570 0.0000 0.0000 0.5998 -0.0293 0.2447 -0.3022 0.0000 0.0000 0.0000 0.0000 39. (0.00101) RY*( 4) C 1 s( 0.00%)p 1.00( 13.12%)d 6.62( 86.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0165 0.3126 -0.1542 0.0971 0.0000 0.0000 0.7226 0.1528 -0.5471 0.1548 0.0000 0.0000 0.0000 0.0000 40. (0.00090) RY*( 5) C 1 s( 5.52%)p12.99( 71.68%)d 4.13( 22.80%) -0.0000 0.0060 0.2331 -0.0167 -0.0233 0.0115 -0.1280 0.8010 0.0513 0.0086 -0.0253 -0.2112 -0.1039 0.0000 0.0000 0.0000 0.0000 -0.3419 -0.2248 0.0000 0.0000 0.0000 0.0000 -0.0881 -0.2229 0.0210 -0.0522 41. (0.00069) RY*( 6) C 1 s( 28.46%)p 0.49( 13.92%)d 2.02( 57.62%) -0.0000 0.0163 0.5183 -0.0829 -0.0942 0.0010 -0.0310 -0.1552 -0.0712 0.0119 -0.1776 0.2677 -0.0756 0.0000 0.0000 0.0000 0.0000 -0.3419 0.1496 0.0000 0.0000 0.0000 0.0000 0.6448 -0.0417 0.0547 -0.1281 42. (0.00029) RY*( 7) C 1 s( 16.18%)p 0.83( 13.38%)d 4.35( 70.44%) -0.0000 0.0108 0.0644 0.3862 -0.0915 0.0033 -0.0602 0.1303 -0.0548 0.0186 -0.1612 0.2887 0.0221 0.0000 0.0000 0.0000 0.0000 0.1188 -0.4428 0.0000 0.0000 0.0000 0.0000 -0.0127 0.6161 0.2728 -0.2000 43. (0.00019) RY*( 8) C 1 s( 56.18%)p 0.08( 4.70%)d 0.70( 39.13%) -0.0000 0.0098 0.7369 -0.1340 0.0269 0.0149 -0.0017 -0.1406 -0.0532 0.0493 0.0895 -0.0213 -0.1152 0.0000 0.0000 0.0000 0.0000 0.3055 0.0913 0.0000 0.0000 0.0000 0.0000 -0.5028 -0.0163 0.1912 0.0013 44. (0.00014) RY*( 9) C 1 s( 0.00%)p 1.00( 37.24%)d 1.69( 62.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0261 0.5787 -0.0754 0.1763 0.0000 0.0000 0.2457 -0.3160 0.4835 -0.4833 0.0000 0.0000 0.0000 0.0000 45. (0.00005) RY*(10) C 1 s( 2.17%)p13.04( 28.36%)d31.94( 69.47%) 46. (0.00005) RY*(11) C 1 s( 6.24%)p 2.12( 13.22%)d12.90( 80.53%) 47. (0.00003) RY*(12) C 1 s( 0.00%)p 1.00( 3.55%)d27.15( 96.45%) 48. (0.00002) RY*(13) C 1 s( 5.23%)p11.19( 58.49%)d 6.94( 36.28%) 49. (0.00001) RY*(14) C 1 s( 15.08%)p 1.91( 28.77%)d 3.72( 56.15%) 50. (0.00001) RY*(15) C 1 s( 2.10%)p42.60( 89.66%)d 3.91( 8.24%) 51. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 96.85%)d 0.03( 3.15%) 52. (0.00001) RY*(17) C 1 s( 65.29%)p 0.12( 8.02%)d 0.41( 26.68%) 53. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 0.78%)d99.99( 99.22%) 54. (0.00000) RY*(19) C 1 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 55. (0.00000) RY*(20) C 1 s( 94.10%)p 0.01( 0.71%)d 0.06( 5.20%) 56. (0.00000) RY*(21) C 1 s( 1.52%)p54.22( 82.69%)d10.36( 15.79%) 57. (0.00000) RY*(22) C 1 s( 0.88%)p 0.85( 0.75%)d99.99( 98.37%) 58. (0.00477) RY*( 1) N 2 s( 1.62%)p54.44( 88.44%)d 6.12( 9.94%) 0.0000 -0.0044 0.1253 0.0220 -0.0061 0.0393 -0.9268 -0.0098 0.0100 0.0253 0.1161 0.0526 -0.0828 -0.0000 -0.0000 -0.0000 -0.0000 -0.1482 0.0931 -0.0000 -0.0000 -0.0000 -0.0000 -0.1850 0.1835 -0.0158 0.0240 59. (0.00150) RY*( 2) N 2 s( 2.96%)p28.88( 85.33%)d 3.96( 11.71%) -0.0000 -0.0056 0.1699 -0.0253 -0.0034 -0.0159 0.1047 -0.0139 -0.0109 0.0442 0.8850 -0.2375 -0.0152 0.0000 0.0000 0.0000 0.0000 -0.2356 0.0736 0.0000 0.0000 0.0000 0.0000 0.1607 -0.1578 -0.0739 -0.0037 60. (0.00079) RY*( 3) N 2 s( 61.92%)p 0.31( 19.11%)d 0.31( 18.98%) 0.0000 -0.0034 0.6451 -0.4502 -0.0175 0.0261 0.0773 0.1888 -0.1179 -0.0337 -0.1356 -0.3164 0.1235 0.0000 0.0000 0.0000 0.0000 0.2066 0.1398 0.0000 0.0000 0.0000 0.0000 -0.3138 0.0075 -0.1499 0.0809 61. (0.00051) RY*( 4) N 2 s( 0.00%)p 1.00( 89.98%)d 0.11( 10.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0235 0.9402 0.0542 0.1109 0.0000 0.0000 -0.3094 -0.0491 0.0107 0.0435 0.0000 0.0000 0.0000 0.0000 62. (0.00048) RY*( 5) N 2 s( 6.69%)p 2.28( 15.25%)d11.67( 78.06%) -0.0000 -0.0220 0.0800 0.2443 -0.0180 0.0288 0.2648 -0.0838 -0.1893 0.0143 -0.0253 0.1945 -0.0073 -0.0000 -0.0000 -0.0000 -0.0000 -0.5795 0.0879 -0.0000 -0.0000 -0.0000 -0.0000 -0.6547 0.0456 0.0153 -0.0776 63. (0.00026) RY*( 6) N 2 s( 0.00%)p 1.00( 2.42%)d40.27( 97.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0421 0.1074 -0.0575 0.0873 0.0000 0.0000 0.4872 -0.2535 0.5718 0.5892 0.0000 0.0000 0.0000 0.0000 64. (0.00020) RY*( 7) N 2 s( 26.29%)p 2.10( 55.08%)d 0.71( 18.63%) -0.0000 0.0123 0.4308 -0.2750 0.0396 -0.0047 0.0566 -0.1591 0.0142 0.0264 0.0444 0.6990 0.1755 0.0000 0.0000 0.0000 0.0000 -0.1493 -0.1776 0.0000 0.0000 0.0000 0.0000 0.3129 0.1576 0.0985 0.0045 65. (0.00017) RY*( 8) N 2 s( 22.15%)p 1.69( 37.54%)d 1.82( 40.31%) -0.0000 -0.0125 0.2252 0.4121 -0.0283 -0.0271 -0.0753 -0.5112 -0.0469 -0.0106 -0.1274 -0.0536 0.2937 0.0000 0.0000 0.0000 0.0000 0.0770 -0.0329 0.0000 0.0000 0.0000 0.0000 0.1051 -0.2457 -0.5666 0.0612 66. (0.00016) RY*( 9) N 2 s( 0.00%)p 1.00( 24.62%)d 3.06( 75.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0280 0.2667 -0.4154 0.0414 0.0000 0.0000 0.6811 -0.0495 -0.1835 -0.5037 0.0000 0.0000 0.0000 0.0000 67. (0.00007) RY*(10) N 2 s( 36.33%)p 0.48( 17.42%)d 1.27( 46.26%) 68. (0.00003) RY*(11) N 2 s( 0.49%)p99.99( 58.53%)d82.91( 40.97%) 69. (0.00004) RY*(12) N 2 s( 10.88%)p 3.82( 41.52%)d 4.38( 47.60%) 70. (0.00001) RY*(13) N 2 s( 6.94%)p 9.59( 66.56%)d 3.82( 26.50%) 71. (0.00001) RY*(14) N 2 s( 6.19%)p 2.61( 16.15%)d12.55( 77.66%) 72. (0.00000) RY*(15) N 2 s( 99.64%)p 0.00( 0.32%)d 0.00( 0.03%) 73. (0.00000) RY*(16) N 2 s( 0.00%)p 1.00( 1.02%)d97.19( 98.98%) 74. (0.00000) RY*(17) N 2 s( 0.00%)p 1.00( 0.71%)d99.99( 99.29%) 75. (0.00000) RY*(18) N 2 s( 12.46%)p 6.68( 83.20%)d 0.35( 4.34%) 76. (0.00000) RY*(19) N 2 s( 0.00%)p 1.00( 82.20%)d 0.22( 17.80%) 77. (0.00001) RY*(20) N 2 s( 4.30%)p 3.47( 14.91%)d18.79( 80.79%) 78. (0.00000) RY*(21) N 2 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 79. (0.00000) RY*(22) N 2 s( 1.22%)p 1.36( 1.67%)d79.31( 97.11%) 80. (0.00795) RY*( 1) C 3 s( 3.54%)p27.15( 96.07%)d 0.11( 0.39%) 0.0000 0.0559 0.1748 0.0297 -0.0288 -0.0200 -0.8725 0.0691 0.0651 -0.0027 0.4358 0.0073 0.0018 -0.0000 -0.0000 -0.0000 -0.0000 -0.0370 -0.0234 -0.0000 -0.0000 -0.0000 -0.0000 0.0335 -0.0286 -0.0089 -0.0030 81. (0.00721) RY*( 2) C 3 s( 5.04%)p14.07( 70.91%)d 4.77( 24.05%) 0.0000 0.0184 0.2203 0.0341 0.0187 -0.0344 -0.3251 -0.1514 0.1552 -0.0189 -0.7378 -0.0027 0.1028 -0.0000 -0.0000 -0.0000 -0.0000 0.3167 -0.0869 -0.0000 -0.0000 -0.0000 -0.0000 0.2333 -0.0559 0.2217 0.1610 82. (0.00291) RY*( 3) C 3 s( 29.54%)p 1.53( 45.14%)d 0.86( 25.33%) -0.0000 -0.0073 0.5418 0.0384 0.0158 -0.0340 0.3088 -0.3523 0.1541 0.0268 0.4409 -0.0932 -0.0567 0.0000 0.0000 0.0000 0.0000 0.3116 -0.2259 0.0000 0.0000 0.0000 0.0000 0.1663 0.0013 0.2469 0.1287 83. (0.00249) RY*( 4) C 3 s( 0.00%)p 1.00( 15.58%)d 5.42( 84.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0221 0.3613 0.1537 -0.0338 0.0000 0.0000 -0.4315 -0.0932 0.8013 0.0846 0.0000 0.0000 0.0000 0.0000 84. (0.00142) RY*( 5) C 3 s( 1.34%)p 7.37( 9.88%)d66.24( 88.78%) -0.0000 0.0103 -0.0328 0.1104 0.0059 0.0008 -0.0390 0.1367 -0.0842 0.0198 0.0105 0.2363 -0.1231 -0.0000 -0.0000 -0.0000 -0.0000 0.3757 -0.0172 -0.0000 -0.0000 -0.0000 -0.0000 -0.7749 -0.0289 0.3032 0.2305 85. (0.00132) RY*( 6) C 3 s( 38.95%)p 0.20( 7.63%)d 1.37( 53.41%) -0.0000 -0.0033 0.5920 -0.1879 -0.0616 -0.0067 -0.0086 0.0243 -0.1766 0.0060 -0.1840 0.0960 -0.0364 -0.0000 -0.0000 -0.0000 -0.0000 0.0212 0.0292 -0.0000 -0.0000 -0.0000 -0.0000 -0.2636 0.4191 -0.3865 -0.3720 86. (0.00097) RY*( 7) C 3 s( 0.00%)p 1.00( 8.75%)d10.43( 91.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.2217 -0.1180 0.1563 0.0000 0.0000 0.8590 -0.0081 0.4026 -0.1112 0.0000 0.0000 0.0000 0.0000 87. (0.00038) RY*( 8) C 3 s( 2.17%)p19.02( 41.22%)d26.13( 56.62%) -0.0000 -0.0013 -0.0629 0.1314 -0.0209 -0.0002 -0.0286 0.0045 -0.2801 0.0006 0.0765 -0.5580 0.1250 0.0000 0.0000 0.0000 0.0000 0.4911 0.5554 0.0000 0.0000 0.0000 0.0000 0.0401 0.0417 -0.1138 -0.0148 88. (0.00023) RY*( 9) C 3 s( 0.00%)p 1.00( 87.49%)d 0.14( 12.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0199 0.7303 -0.4879 0.3211 0.0000 0.0000 -0.1634 0.0112 -0.3117 0.0331 0.0000 0.0000 0.0000 0.0000 89. (0.00023) RY*(10) C 3 s( 14.78%)p 2.50( 36.95%)d 3.27( 48.27%) 0.0000 0.0081 0.3732 0.0906 -0.0163 0.0076 0.0826 0.5179 -0.2807 -0.0256 -0.0456 -0.1113 -0.0222 0.0000 0.0000 0.0000 0.0000 -0.3780 0.1771 0.0000 0.0000 0.0000 0.0000 0.1441 0.1315 0.3661 0.3693 90. (0.00009) RY*(11) C 3 s( 17.41%)p 2.86( 49.74%)d 1.89( 32.85%) 91. (0.00006) RY*(12) C 3 s( 0.00%)p 1.00( 22.17%)d 3.51( 77.83%) 92. (0.00005) RY*(13) C 3 s( 5.22%)p 7.75( 40.45%)d10.41( 54.33%) 93. (0.00002) RY*(14) C 3 s( 33.71%)p 1.64( 55.16%)d 0.33( 11.13%) 94. (0.00002) RY*(15) C 3 s( 6.72%)p 2.49( 16.75%)d11.38( 76.53%) 95. (0.00002) RY*(16) C 3 s( 18.59%)p 3.53( 65.60%)d 0.85( 15.81%) 96. (0.00000) RY*(17) C 3 s( 67.08%)p 0.44( 29.62%)d 0.05( 3.31%) 97. (0.00001) RY*(18) C 3 s( 0.00%)p 1.00( 11.27%)d 7.87( 88.73%) 98. (0.00001) RY*(19) C 3 s( 50.44%)p 0.62( 31.27%)d 0.36( 18.29%) 99. (0.00000) RY*(20) C 3 s( 0.00%)p 1.00( 61.76%)d 0.62( 38.24%) 100. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 93.13%)d 0.07( 6.87%) 101. (0.00000) RY*(22) C 3 s( 5.81%)p 0.63( 3.67%)d15.58( 90.52%) 102. (0.00500) RY*( 1) C 4 s( 1.16%)p81.63( 94.53%)d 3.72( 4.31%) 0.0000 0.0459 0.0935 0.0076 -0.0259 -0.0073 -0.5855 0.0447 -0.0281 0.0424 0.7640 0.0283 -0.1155 0.0000 0.0000 0.0000 0.0000 -0.1587 0.1182 0.0000 0.0000 0.0000 0.0000 -0.0388 -0.0337 0.0142 -0.0331 103. (0.00450) RY*( 2) C 4 s( 35.72%)p 1.46( 52.26%)d 0.34( 12.03%) 0.0000 0.0129 0.5974 0.0087 -0.0070 -0.0115 0.5940 0.0023 0.0070 0.0154 0.3445 0.2057 -0.0911 0.0000 0.0000 0.0000 0.0000 -0.0792 -0.1514 0.0000 0.0000 0.0000 0.0000 -0.0908 -0.2116 0.1710 -0.0940 104. (0.00171) RY*( 3) C 4 s( 33.31%)p 1.50( 49.95%)d 0.50( 16.74%) 0.0000 0.0018 0.5764 0.0267 0.0151 0.0149 -0.4932 0.1293 -0.0165 0.0170 -0.4653 0.1404 -0.0493 0.0000 0.0000 0.0000 0.0000 -0.0798 -0.1955 0.0000 0.0000 0.0000 0.0000 -0.0792 0.1363 0.2846 -0.1303 105. (0.00143) RY*( 4) C 4 s( 0.00%)p 1.00( 21.61%)d 3.63( 78.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0195 -0.4166 0.1762 -0.1055 0.0000 0.0000 0.5972 -0.0293 0.6366 0.1452 0.0000 0.0000 0.0000 0.0000 106. (0.00121) RY*( 5) C 4 s( 0.04%)p99.99( 4.46%)d99.99( 95.49%) 0.0000 0.0035 -0.0037 0.0198 -0.0012 -0.0028 0.0143 0.1376 -0.0067 -0.0024 0.1075 0.0083 -0.1176 -0.0000 -0.0000 -0.0000 -0.0000 0.5064 -0.2080 -0.0000 -0.0000 -0.0000 -0.0000 -0.7057 0.3316 -0.2080 0.0633 107. (0.00042) RY*( 6) C 4 s( 0.00%)p 1.00( 29.92%)d 2.34( 70.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0058 0.5215 0.0375 0.1605 0.0000 0.0000 -0.4125 0.0202 0.6978 0.2079 0.0000 0.0000 0.0000 0.0000 108. (0.00034) RY*( 7) C 4 s( 4.78%)p16.39( 78.38%)d 3.52( 16.84%) 0.0000 0.0166 0.2140 -0.0322 -0.0265 0.0079 0.1197 0.4079 -0.0977 -0.0008 0.0915 -0.7284 0.2333 -0.0000 -0.0000 -0.0000 -0.0000 0.0845 0.2253 -0.0000 -0.0000 -0.0000 -0.0000 0.0869 0.2361 0.2163 -0.0212 109. (0.00026) RY*( 8) C 4 s( 7.62%)p 5.08( 38.67%)d 7.05( 53.71%) 0.0000 0.0047 -0.1640 0.2219 0.0003 0.0125 -0.0091 0.4141 -0.3538 -0.0019 0.0879 0.2686 -0.0999 0.0000 0.0000 0.0000 0.0000 0.4813 -0.2041 0.0000 0.0000 0.0000 0.0000 0.4424 -0.0635 0.1285 -0.2182 110. (0.00020) RY*( 9) C 4 s( 0.00%)p 1.00( 35.20%)d 1.84( 64.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.4410 -0.3442 0.1975 0.0000 0.0000 0.5292 0.5936 -0.0242 -0.1228 0.0000 0.0000 0.0000 0.0000 111. (0.00016) RY*(10) C 4 s( 2.79%)p12.13( 33.84%)d22.72( 63.37%) 0.0000 0.0098 -0.1086 0.1136 0.0555 -0.0009 0.1101 -0.2726 -0.4143 0.0146 0.1408 0.0815 0.2317 -0.0000 -0.0000 -0.0000 -0.0000 -0.3294 -0.3296 -0.0000 -0.0000 -0.0000 -0.0000 0.0621 0.6313 0.1190 -0.0079 112. (0.00013) RY*(11) C 4 s( 3.54%)p17.95( 63.52%)d 9.31( 32.94%) -0.0000 -0.0166 0.1530 -0.0841 -0.0680 -0.0057 -0.0027 -0.0025 -0.7796 -0.0076 -0.1390 0.0895 0.0020 -0.0000 -0.0000 -0.0000 -0.0000 -0.0653 0.4138 -0.0000 -0.0000 -0.0000 -0.0000 -0.1890 -0.1934 -0.2676 0.0958 113. (0.00010) RY*(12) C 4 s( 0.00%)p 1.00( 1.97%)d49.73( 98.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0045 -0.0596 -0.1217 -0.0366 0.0000 0.0000 0.0054 0.1683 -0.2250 0.9494 0.0000 0.0000 0.0000 0.0000 114. (0.00007) RY*(13) C 4 s( 0.00%)p 1.00( 21.66%)d 3.62( 78.34%) 115. (0.00007) RY*(14) C 4 s( 26.39%)p 0.25( 6.52%)d 2.54( 67.09%) 116. (0.00005) RY*(15) C 4 s( 43.00%)p 0.22( 9.31%)d 1.11( 47.68%) 117. (0.00004) RY*(16) C 4 s( 20.09%)p 0.86( 17.29%)d 3.12( 62.62%) 118. (0.00003) RY*(17) C 4 s( 5.42%)p10.65( 57.71%)d 6.80( 36.87%) 119. (0.00002) RY*(18) C 4 s( 6.61%)p12.86( 84.97%)d 1.28( 8.43%) 120. (0.00001) RY*(19) C 4 s( 93.09%)p 0.06( 5.17%)d 0.02( 1.74%) 121. (0.00000) RY*(20) C 4 s( 0.00%)p 1.00( 90.41%)d 0.11( 9.59%) 122. (0.00000) RY*(21) C 4 s( 0.00%)p 1.00( 99.29%)d 0.01( 0.71%) 123. (0.00000) RY*(22) C 4 s( 16.76%)p 0.20( 3.37%)d 4.76( 79.87%) 124. (0.00745) RY*( 1) C 5 s( 1.47%)p65.77( 96.65%)d 1.28( 1.88%) 0.0000 0.0597 0.1025 0.0195 -0.0154 0.0208 0.4202 -0.0494 -0.0089 -0.0159 -0.8821 -0.0441 0.0820 -0.0000 -0.0000 -0.0000 -0.0000 -0.0061 -0.0301 -0.0000 -0.0000 -0.0000 -0.0000 -0.1260 0.0397 -0.0096 0.0192 125. (0.00538) RY*( 2) C 5 s( 28.81%)p 1.62( 46.79%)d 0.85( 24.40%) 0.0000 -0.0081 0.5347 0.0452 0.0100 0.0173 -0.5727 0.1819 -0.0456 -0.0152 -0.1905 -0.2541 0.0583 -0.0000 -0.0000 -0.0000 -0.0000 -0.2073 0.2637 -0.0000 -0.0000 -0.0000 -0.0000 -0.0878 0.0736 0.2484 0.2381 126. (0.00242) RY*( 3) C 5 s( 24.31%)p 2.41( 58.69%)d 0.70( 17.00%) 0.0000 0.0259 0.4827 0.0951 -0.0182 0.0176 0.6607 0.0844 -0.0328 -0.0242 0.3578 -0.0997 0.0583 0.0000 0.0000 0.0000 0.0000 -0.0840 0.1497 0.0000 0.0000 0.0000 0.0000 0.0971 -0.1943 0.1910 0.2385 127. (0.00137) RY*( 4) C 5 s( 0.00%)p 1.00( 61.33%)d 0.63( 38.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0284 0.7416 -0.2165 0.1248 0.0000 0.0000 -0.5787 0.1270 0.1368 -0.1305 0.0000 0.0000 0.0000 0.0000 128. (0.00111) RY*( 5) C 5 s( 15.73%)p 1.90( 29.95%)d 3.45( 54.33%) 0.0000 0.0101 0.3868 -0.0798 0.0346 0.0035 -0.0508 -0.2596 0.0520 -0.0013 -0.0280 0.4696 -0.0740 -0.0000 -0.0000 -0.0000 -0.0000 0.0621 -0.3641 -0.0000 -0.0000 -0.0000 -0.0000 0.4364 0.4385 0.1424 0.0621 129. (0.00105) RY*( 6) C 5 s( 0.00%)p 1.00( 3.84%)d25.06( 96.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0114 0.1900 0.0460 0.0048 0.0000 0.0000 0.4424 -0.0372 0.8712 -0.0739 0.0000 0.0000 0.0000 0.0000 130. (0.00045) RY*( 7) C 5 s( 0.00%)p 1.00( 26.91%)d 2.72( 73.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.4908 -0.0423 0.1627 0.0000 0.0000 0.6399 -0.0269 -0.4599 -0.3305 0.0000 0.0000 0.0000 0.0000 131. (0.00043) RY*( 8) C 5 s( 3.56%)p10.14( 36.05%)d16.98( 60.39%) -0.0000 -0.0006 0.1834 -0.0149 0.0412 -0.0037 -0.1167 -0.4603 0.3476 -0.0012 0.0303 0.0949 -0.0658 -0.0000 -0.0000 -0.0000 -0.0000 -0.1208 -0.3694 -0.0000 -0.0000 -0.0000 -0.0000 -0.4381 -0.4979 0.0852 0.0761 132. (0.00026) RY*( 9) C 5 s( 0.00%)p 1.00( 18.49%)d 4.41( 81.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 -0.0072 -0.4229 0.0766 0.0000 0.0000 0.2186 0.7411 -0.0162 0.4667 0.0000 0.0000 0.0000 0.0000 133. (0.00024) RY*(10) C 5 s( 1.43%)p 9.17( 13.13%)d59.62( 85.43%) 0.0000 -0.0096 0.0887 -0.0492 -0.0629 0.0253 0.1556 -0.0237 0.1078 -0.0007 0.1665 -0.2403 -0.0938 0.0000 0.0000 0.0000 0.0000 -0.5620 -0.1644 0.0000 0.0000 0.0000 0.0000 -0.3321 0.5417 -0.2252 -0.2388 134. (0.00015) RY*(11) C 5 s( 15.62%)p 3.77( 58.91%)d 1.63( 25.46%) 0.0000 0.0087 -0.2545 0.3016 -0.0208 -0.0106 0.0124 -0.3515 0.4851 -0.0033 -0.0542 -0.4295 -0.2063 -0.0000 -0.0000 -0.0000 -0.0000 -0.0710 0.1544 -0.0000 -0.0000 -0.0000 -0.0000 0.3998 0.1029 0.1564 0.1756 135. (0.00012) RY*(12) C 5 s( 12.52%)p 2.64( 33.05%)d 4.35( 54.44%) 0.0000 -0.0110 0.2424 -0.2284 -0.1187 -0.0010 -0.0800 -0.0075 0.1929 -0.0148 -0.0325 -0.2766 0.4572 -0.0000 -0.0000 -0.0000 -0.0000 -0.0497 -0.1192 -0.0000 -0.0000 -0.0000 -0.0000 0.4294 -0.2645 -0.3366 -0.4001 136. (0.00006) RY*(13) C 5 s( 9.73%)p 4.00( 38.94%)d 5.28( 51.34%) 137. (0.00003) RY*(14) C 5 s( 0.00%)p 1.00( 29.80%)d 2.36( 70.20%) 138. (0.00002) RY*(15) C 5 s( 62.23%)p 0.38( 23.56%)d 0.23( 14.21%) 139. (0.00002) RY*(16) C 5 s( 2.41%)p29.95( 72.31%)d10.47( 25.27%) 140. (0.00003) RY*(17) C 5 s( 38.94%)p 0.57( 22.33%)d 0.99( 38.73%) 141. (0.00002) RY*(18) C 5 s( 4.61%)p10.85( 50.04%)d 9.83( 45.35%) 142. (0.00000) RY*(19) C 5 s( 0.00%)p 1.00( 61.45%)d 0.63( 38.55%) 143. (0.00000) RY*(20) C 5 s( 0.00%)p 1.00( 98.23%)d 0.02( 1.77%) 144. (0.00000) RY*(21) C 5 s( 15.25%)p 0.27( 4.05%)d 5.29( 80.70%) 145. (0.00000) RY*(22) C 5 s( 63.77%)p 0.24( 15.39%)d 0.33( 20.85%) 146. (0.00228) RY*( 1) N 6 s( 1.52%)p59.38( 90.24%)d 5.42( 8.24%) -0.0000 0.0167 0.0492 0.1117 0.0046 -0.0216 0.5448 -0.0477 -0.0438 -0.0041 -0.7670 -0.0925 0.0636 -0.0000 -0.0000 -0.0000 -0.0000 -0.0794 -0.2080 -0.0000 -0.0000 -0.0000 -0.0000 0.0254 0.1566 -0.0878 0.0036 147. (0.00208) RY*( 2) N 6 s( 0.00%)p 1.00( 83.49%)d 0.20( 16.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0106 0.9128 -0.0222 0.0329 0.0000 0.0000 0.3743 -0.0009 -0.1534 0.0386 0.0000 0.0000 0.0000 0.0000 148. (0.00130) RY*( 3) N 6 s( 50.18%)p 0.16( 8.26%)d 0.83( 41.56%) -0.0000 -0.0063 0.7020 0.0945 -0.0018 -0.0046 0.1515 0.1476 -0.0160 -0.0016 0.1701 -0.0637 0.0675 0.0000 0.0000 0.0000 0.0000 -0.5726 0.1326 0.0000 0.0000 0.0000 0.0000 0.2011 -0.1682 -0.0276 -0.0250 149. (0.00091) RY*( 4) N 6 s( 1.35%)p62.23( 83.73%)d11.09( 14.92%) -0.0000 -0.0273 -0.0382 0.1058 -0.0072 -0.0088 -0.6356 0.4014 -0.0431 -0.0313 -0.5085 0.0933 -0.0456 -0.0000 -0.0000 -0.0000 -0.0000 -0.1982 0.2707 -0.0000 -0.0000 -0.0000 -0.0000 -0.0267 -0.0003 -0.1868 0.0319 150. (0.00044) RY*( 5) N 6 s( 7.02%)p 9.87( 69.27%)d 3.38( 23.72%) -0.0000 -0.0011 0.0808 0.2511 0.0244 -0.0051 -0.1881 -0.1731 -0.0768 -0.0262 -0.0122 -0.7875 0.0213 -0.0000 -0.0000 -0.0000 -0.0000 -0.0037 -0.0472 -0.0000 -0.0000 -0.0000 -0.0000 -0.4648 -0.1225 0.0450 -0.0429 151. (0.00042) RY*( 6) N 6 s( 0.00%)p 1.00( 1.38%)d71.69( 98.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0022 0.0330 -0.0946 -0.0609 0.0000 0.0000 0.2489 0.2336 0.8803 0.3079 0.0000 0.0000 0.0000 0.0000 152. (0.00025) RY*( 7) N 6 s( 11.04%)p 4.20( 46.31%)d 3.86( 42.65%) -0.0000 -0.0262 -0.1155 0.3068 -0.0471 0.0150 0.2328 0.4880 0.0423 0.0149 0.2599 -0.2023 -0.2452 0.0000 0.0000 0.0000 0.0000 0.1866 -0.0709 0.0000 0.0000 0.0000 0.0000 0.1007 0.0745 -0.5960 0.1257 153. (0.00011) RY*( 8) N 6 s( 0.00%)p 1.00( 23.20%)d 3.31( 76.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0127 -0.3435 0.3302 -0.0691 0.0000 0.0000 0.7583 -0.2923 -0.1874 0.2691 0.0000 0.0000 0.0000 0.0000 154. (0.00008) RY*( 9) N 6 s( 31.03%)p 0.75( 23.13%)d 1.48( 45.84%) 155. (0.00006) RY*(10) N 6 s( 2.63%)p 9.59( 25.25%)d27.41( 72.12%) 156. (0.00006) RY*(11) N 6 s( 8.83%)p 5.22( 46.07%)d 5.11( 45.10%) 157. (0.00002) RY*(12) N 6 s( 12.50%)p 2.01( 25.11%)d 4.99( 62.39%) 158. (0.00000) RY*(13) N 6 s( 56.17%)p 0.70( 39.06%)d 0.08( 4.77%) 159. (0.00000) RY*(14) N 6 s( 99.37%)p 0.00( 0.48%)d 0.00( 0.15%) 160. (0.00000) RY*(15) N 6 s( 14.52%)p 3.77( 54.71%)d 2.12( 30.77%) 161. (0.00000) RY*(16) N 6 s( 0.00%)p 1.00( 2.65%)d36.74( 97.35%) 162. (0.00000) RY*(17) N 6 s( 0.00%)p 1.00( 88.79%)d 0.13( 11.21%) 163. (0.00000) RY*(18) N 6 s( 0.00%)p 1.00( 1.18%)d83.93( 98.82%) 164. (0.00001) RY*(19) N 6 s( 0.89%)p85.87( 76.09%)d25.99( 23.03%) 165. (0.00001) RY*(20) N 6 s( 3.06%)p 3.86( 11.80%)d27.87( 85.14%) 166. (0.00000) RY*(21) N 6 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 167. (0.00000) RY*(22) N 6 s( 0.17%)p 3.66( 0.61%)d99.99( 99.22%) 168. (0.00722) RY*( 1) C 7 s( 5.31%)p16.35( 86.87%)d 1.47( 7.82%) 0.0000 0.0119 0.2282 -0.0261 -0.0153 -0.0444 -0.7879 -0.0470 0.0904 0.0730 0.4687 0.0513 -0.0887 -0.0000 -0.0000 -0.0000 -0.0000 -0.1894 -0.0967 -0.0000 -0.0000 -0.0000 -0.0000 -0.1191 -0.0508 0.0832 -0.0963 169. (0.00372) RY*( 2) C 7 s( 1.94%)p45.51( 88.09%)d 5.15( 9.98%) 0.0000 -0.0126 0.1358 -0.0243 0.0125 0.0416 -0.3762 0.0693 -0.1014 -0.0121 -0.8401 0.1163 0.0553 -0.0000 -0.0000 -0.0000 -0.0000 -0.1794 -0.1597 -0.0000 -0.0000 -0.0000 -0.0000 -0.0613 0.0182 0.1532 -0.1205 170. (0.00201) RY*( 3) C 7 s( 0.00%)p 1.00( 72.01%)d 0.39( 27.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0179 0.8218 -0.0930 0.1891 0.0000 0.0000 0.3948 -0.2148 0.2287 -0.1599 0.0000 0.0000 0.0000 0.0000 171. (0.00135) RY*( 4) C 7 s( 30.13%)p 1.47( 44.37%)d 0.85( 25.50%) -0.0000 0.0138 0.5392 0.1013 0.0056 -0.0206 0.2838 -0.4902 0.0707 -0.0169 -0.0296 0.3288 -0.0910 0.0000 0.0000 0.0000 0.0000 -0.2846 0.3125 0.0000 0.0000 0.0000 0.0000 -0.2531 -0.1059 0.0074 -0.0325 172. (0.00120) RY*( 5) C 7 s( 0.00%)p 1.00( 8.48%)d10.80( 91.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0221 -0.1482 0.2234 -0.1115 0.0000 0.0000 0.6732 -0.0366 -0.6391 -0.2285 0.0000 0.0000 0.0000 0.0000 173. (0.00075) RY*( 6) C 7 s( 33.64%)p 1.03( 34.58%)d 0.94( 31.78%) -0.0000 0.0016 0.4544 0.3583 -0.0388 -0.0031 -0.0434 0.4962 -0.0055 -0.0159 -0.0067 -0.2843 0.1285 0.0000 0.0000 0.0000 0.0000 -0.1261 0.4154 0.0000 0.0000 0.0000 0.0000 0.2254 0.2300 -0.0975 0.1272 174. (0.00024) RY*( 7) C 7 s( 38.93%)p 0.60( 23.35%)d 0.97( 37.72%) -0.0000 0.0130 0.5521 -0.2683 -0.1111 -0.0302 0.1691 -0.0152 0.1454 -0.0259 0.0484 -0.2572 0.3368 -0.0000 -0.0000 -0.0000 -0.0000 0.3582 -0.3911 -0.0000 -0.0000 -0.0000 -0.0000 0.0444 -0.0699 0.2346 -0.1845 175. (0.00009) RY*( 8) C 7 s( 15.28%)p 1.40( 21.34%)d 4.15( 63.37%) 176. (0.00004) RY*( 9) C 7 s( 5.70%)p 8.23( 46.90%)d 8.32( 47.40%) 177. (0.00004) RY*(10) C 7 s( 0.31%)p44.73( 13.83%)d99.99( 85.86%) 178. (0.00001) RY*(11) C 7 s( 0.00%)p 1.00( 93.20%)d 0.07( 6.80%) 179. (0.00001) RY*(12) C 7 s( 0.00%)p 1.00( 2.38%)d40.97( 97.62%) 180. (0.00002) RY*(13) C 7 s( 21.96%)p 0.74( 16.27%)d 2.81( 61.77%) 181. (0.00000) RY*(14) C 7 s( 88.13%)p 0.10( 8.80%)d 0.03( 3.07%) 182. (0.00000) RY*(15) C 7 s( 5.89%)p12.47( 73.44%)d 3.51( 20.67%) 183. (0.00001) RY*(16) C 7 s( 0.00%)p 1.00( 3.84%)d25.05( 96.16%) 184. (0.00001) RY*(17) C 7 s( 0.00%)p 1.00( 21.97%)d 3.55( 78.03%) 185. (0.00000) RY*(18) C 7 s( 1.88%)p47.20( 88.54%)d 5.11( 9.58%) 186. (0.00000) RY*(19) C 7 s( 0.00%)p 1.00( 98.21%)d 0.02( 1.79%) 187. (0.00001) RY*(20) C 7 s( 4.33%)p 6.66( 28.82%)d15.45( 66.86%) 188. (0.00000) RY*(21) C 7 s( 46.43%)p 0.51( 23.51%)d 0.65( 30.06%) 189. (0.00000) RY*(22) C 7 s( 0.15%)p11.25( 1.65%)d99.99( 98.21%) 190. (0.00308) RY*( 1) N 8 s( 1.45%)p62.71( 91.08%)d 5.14( 7.47%) 0.0000 0.0019 0.1205 0.0024 0.0014 0.0022 -0.5766 -0.0047 0.0489 -0.0448 0.7565 -0.0382 -0.0161 0.0000 0.0000 0.0000 0.0000 0.0694 -0.1538 0.0000 0.0000 0.0000 0.0000 0.1245 -0.1715 -0.0280 0.0219 191. (0.00141) RY*( 2) N 8 s( 7.43%)p11.47( 85.22%)d 0.99( 7.34%) 0.0000 -0.0109 0.1928 -0.1925 0.0013 -0.0474 -0.7238 0.1627 -0.0133 0.0052 -0.5243 0.1449 0.0593 -0.0000 -0.0000 -0.0000 -0.0000 -0.1612 0.1628 -0.0000 -0.0000 -0.0000 -0.0000 -0.0138 0.0096 -0.1428 0.0167 192. (0.00093) RY*( 3) N 8 s( 0.00%)p 1.00( 94.92%)d 0.05( 5.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0107 0.9695 0.0537 0.0792 0.0000 0.0000 0.0209 0.0974 0.1383 0.1474 0.0000 0.0000 0.0000 0.0000 193. (0.00086) RY*( 4) N 8 s( 75.02%)p 0.19( 14.04%)d 0.15( 10.94%) -0.0000 0.0034 0.8238 -0.2669 -0.0167 0.0458 0.2689 0.0508 -0.0742 -0.0216 0.0414 0.1825 0.1499 0.0000 0.0000 0.0000 0.0000 0.3101 0.0221 0.0000 0.0000 0.0000 0.0000 0.0503 -0.0592 -0.0782 0.0245 194. (0.00024) RY*( 5) N 8 s( 1.53%)p35.23( 54.00%)d29.02( 44.47%) 0.0000 0.0093 0.1232 -0.0000 0.0070 -0.0098 0.1779 0.5515 -0.2895 0.0101 0.2059 -0.0517 -0.2741 0.0000 0.0000 0.0000 0.0000 -0.5626 0.2980 0.0000 0.0000 0.0000 0.0000 -0.0481 -0.1878 -0.0290 0.0303 195. (0.00019) RY*( 6) N 8 s( 0.00%)p 1.00( 10.38%)d 8.64( 89.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0176 -0.1146 -0.2976 -0.0421 0.0000 0.0000 0.3827 0.7888 -0.0462 0.3540 0.0000 0.0000 0.0000 0.0000 196. (0.00018) RY*( 7) N 8 s( 2.06%)p 8.89( 18.27%)d38.75( 79.67%) 0.0000 -0.0048 0.0469 0.1354 -0.0017 -0.0335 0.0015 -0.1866 -0.3010 -0.0455 -0.1806 -0.0896 -0.1161 0.0000 0.0000 0.0000 0.0000 -0.0526 -0.0352 0.0000 0.0000 0.0000 0.0000 0.8549 -0.2019 0.1408 -0.0361 197. (0.00012) RY*( 8) N 8 s( 17.20%)p 2.95( 50.76%)d 1.86( 32.05%) 0.0000 0.0088 0.2998 0.2842 -0.0352 -0.0204 -0.0313 -0.6906 -0.0836 0.0070 0.0884 0.1172 -0.0249 -0.0000 -0.0000 -0.0000 -0.0000 -0.4562 0.2271 -0.0000 -0.0000 -0.0000 -0.0000 -0.1975 0.1474 -0.0060 -0.0029 198. (0.00012) RY*( 9) N 8 s( 5.95%)p 3.27( 19.46%)d12.53( 74.58%) 0.0000 0.0305 0.2134 -0.1113 0.0261 0.0165 -0.0682 0.0478 0.2163 -0.0468 -0.0691 -0.3535 0.0932 0.0000 0.0000 0.0000 0.0000 -0.1520 -0.0700 0.0000 0.0000 0.0000 0.0000 -0.1065 -0.0153 0.8245 -0.1628 199. (0.00008) RY*(10) N 8 s( 0.00%)p 1.00( 3.31%)d29.26( 96.69%) 200. (0.00003) RY*(11) N 8 s( 5.84%)p 7.85( 45.88%)d 8.26( 48.28%) 201. (0.00003) RY*(12) N 8 s( 10.03%)p 6.90( 69.20%)d 2.07( 20.77%) 202. (0.00000) RY*(13) N 8 s( 66.06%)p 0.32( 20.86%)d 0.20( 13.07%) 203. (0.00001) RY*(14) N 8 s( 0.89%)p15.89( 14.12%)d95.69( 84.99%) 204. (0.00001) RY*(15) N 8 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 205. (0.00001) RY*(16) N 8 s( 6.45%)p14.26( 92.06%)d 0.23( 1.49%) 206. (0.00000) RY*(17) N 8 s( 99.50%)p 0.00( 0.41%)d 0.00( 0.09%) 207. (0.00000) RY*(18) N 8 s( 0.00%)p 1.00( 1.55%)d63.63( 98.45%) 208. (0.00001) RY*(19) N 8 s( 0.00%)p 1.00( 91.08%)d 0.10( 8.92%) 209. (0.00001) RY*(20) N 8 s( 0.52%)p47.20( 24.63%)d99.99( 74.85%) 210. (0.00000) RY*(21) N 8 s( 0.00%)p 1.00( 99.20%)d 0.01( 0.80%) 211. (0.00000) RY*(22) N 8 s( 0.04%)p34.73( 1.26%)d99.99( 98.70%) 212. (0.00028) RY*( 1) H 9 s( 98.48%)p 0.02( 1.52%) -0.0023 0.9923 -0.0035 -0.1123 0.0513 0.0000 213. (0.00016) RY*( 2) H 9 s( 99.08%)p 0.01( 0.92%) 0.0017 0.0097 0.9953 0.0791 0.0541 0.0000 214. (0.00016) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 215. (0.00004) RY*( 4) H 9 s( 0.58%)p99.99( 99.42%) 216. (0.00003) RY*( 5) H 9 s( 1.91%)p51.31( 98.09%) 217. (0.00072) RY*( 1) H 10 s( 99.08%)p 0.01( 0.92%) -0.0058 0.9954 -0.0067 -0.0928 -0.0240 0.0000 218. (0.00069) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 219. (0.00039) RY*( 3) H 10 s( 95.11%)p 0.05( 4.89%) 0.0041 0.0166 0.9751 0.1496 -0.1627 0.0000 220. (0.00013) RY*( 4) H 10 s( 1.21%)p81.36( 98.79%) -0.0049 0.0584 0.0933 0.3828 0.9173 0.0000 221. (0.00002) RY*( 5) H 10 s( 4.64%)p20.54( 95.36%) 222. (0.00492) RY*( 1) N 11 s( 3.96%)p22.39( 88.70%)d 1.85( 7.34%) -0.0000 0.0054 0.1948 0.0401 0.0041 0.0297 -0.8271 0.0025 0.0519 -0.0451 0.4400 -0.0091 0.0607 -0.0000 -0.0000 -0.0000 -0.0000 -0.1743 0.2047 -0.0000 -0.0000 -0.0000 -0.0000 0.0236 0.0095 -0.0053 -0.0212 223. (0.00143) RY*( 2) N 11 s( 19.10%)p 3.91( 74.73%)d 0.32( 6.18%) 0.0000 0.0097 0.3752 0.2238 0.0068 -0.0242 -0.3163 0.1839 -0.0559 -0.0237 -0.7396 0.2475 0.0281 -0.0000 -0.0000 -0.0000 -0.0000 -0.0497 -0.1063 -0.0000 -0.0000 -0.0000 -0.0000 -0.1498 0.1251 0.0989 -0.0114 224. (0.00073) RY*( 3) N 11 s( 43.26%)p 0.59( 25.34%)d 0.73( 31.40%) -0.0000 0.0019 0.5993 0.2706 0.0135 0.0473 0.3779 -0.1542 -0.2055 -0.0041 0.1716 -0.1137 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.5429 0.1015 0.0000 0.0000 0.0000 0.0000 0.0894 0.0311 0.0038 -0.0026 225. (0.00049) RY*( 4) N 11 s( 0.00%)p 1.00( 85.99%)d 0.16( 14.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0237 0.9147 -0.1308 0.0744 0.0000 0.0000 0.0257 -0.1431 -0.2509 -0.2366 0.0000 0.0000 0.0000 0.0000 226. (0.00029) RY*( 5) N 11 s( 18.68%)p 2.93( 54.78%)d 1.42( 26.53%) 0.0000 0.0007 -0.2880 0.3194 -0.0430 -0.0165 -0.1158 -0.2250 0.1250 -0.0326 -0.3122 -0.6070 0.0289 -0.0000 -0.0000 -0.0000 -0.0000 -0.2113 0.2002 -0.0000 -0.0000 -0.0000 -0.0000 -0.2231 -0.2336 -0.2731 0.0410 227. (0.00024) RY*( 6) N 11 s( 0.00%)p 1.00( 19.46%)d 4.14( 80.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0251 0.2440 0.3647 0.0371 0.0000 0.0000 0.6449 0.3993 0.1108 0.4667 0.0000 0.0000 0.0000 0.0000 228. (0.00020) RY*( 7) N 11 s( 37.57%)p 1.29( 48.64%)d 0.37( 13.79%) 0.0000 -0.0061 -0.1127 0.6018 -0.0284 -0.0059 0.0911 0.6127 -0.0575 0.0176 0.2377 -0.1649 -0.1242 0.0000 0.0000 0.0000 0.0000 0.2050 0.0600 0.0000 0.0000 0.0000 0.0000 -0.1084 0.2698 0.0732 -0.0487 229. (0.00015) RY*( 8) N 11 s( 29.22%)p 0.37( 10.73%)d 2.05( 60.05%) -0.0000 -0.0287 0.5335 0.0801 -0.0184 -0.0050 -0.0014 -0.1947 0.0918 -0.0065 0.0580 -0.2249 -0.0831 0.0000 0.0000 0.0000 0.0000 0.6906 -0.0744 0.0000 0.0000 0.0000 0.0000 0.0097 -0.1428 -0.3123 -0.0031 230. (0.00007) RY*( 9) N 11 s( 0.20%)p99.99( 29.02%)d99.99( 70.78%) 231. (0.00007) RY*(10) N 11 s( 0.00%)p 1.00( 29.94%)d 2.34( 70.06%) 232. (0.00006) RY*(11) N 11 s( 2.27%)p27.95( 63.44%)d15.11( 34.29%) 233. (0.00003) RY*(12) N 11 s( 11.05%)p 2.28( 25.22%)d 5.77( 63.72%) 234. (0.00002) RY*(13) N 11 s( 0.00%)p 1.00( 8.42%)d10.88( 91.58%) 235. (0.00000) RY*(14) N 11 s( 0.45%)p13.85( 6.20%)d99.99( 93.36%) 236. (0.00001) RY*(15) N 11 s( 2.11%)p42.55( 89.68%)d 3.90( 8.21%) 237. (0.00000) RY*(16) N 11 s( 99.61%)p 0.00( 0.27%)d 0.00( 0.12%) 238. (0.00000) RY*(17) N 11 s( 0.00%)p 1.00( 58.68%)d 0.70( 41.32%) 239. (0.00000) RY*(18) N 11 s( 0.00%)p 1.00( 2.58%)d37.78( 97.42%) 240. (0.00000) RY*(19) N 11 s( 0.00%)p 1.00( 95.34%)d 0.05( 4.66%) 241. (0.00001) RY*(20) N 11 s( 1.21%)p21.93( 26.47%)d59.92( 72.32%) 242. (0.00001) RY*(21) N 11 s( 31.18%)p 1.84( 57.52%)d 0.36( 11.30%) 243. (0.00000) RY*(22) N 11 s( 0.17%)p 2.15( 0.36%)d99.99( 99.48%) 244. (0.00359) RY*( 1) F 12 s( 59.00%)p 0.68( 40.16%)d 0.01( 0.84%) -0.0000 -0.0003 0.7674 0.0346 -0.0019 0.0105 -0.4206 0.0482 -0.0032 -0.0028 -0.4706 -0.0062 0.0264 0.0000 0.0000 0.0000 0.0000 -0.0176 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0061 0.0528 -0.0719 0.0068 245. (0.00217) RY*( 2) F 12 s( 37.46%)p 1.64( 61.39%)d 0.03( 1.15%) -0.0000 0.0003 0.6097 0.0540 0.0026 0.0056 0.6791 -0.0546 -0.0198 -0.0044 0.3856 0.0020 0.0255 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0114 0.0000 0.0000 0.0000 0.0000 -0.1043 -0.0176 -0.0112 0.0030 246. (0.00088) RY*( 3) F 12 s( 0.00%)p 1.00( 85.96%)d 0.16( 14.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0050 0.8999 0.2128 0.0670 0.0000 0.0000 -0.2615 -0.0478 0.2599 0.0469 0.0000 0.0000 0.0000 0.0000 247. (0.00031) RY*( 4) F 12 s( 4.85%)p18.95( 91.99%)d 0.65( 3.16%) -0.0000 0.0040 -0.1496 0.1611 0.0128 0.0090 0.5356 -0.2273 -0.0451 -0.0082 -0.7526 0.0903 0.0685 -0.0000 -0.0000 -0.0000 -0.0000 0.0282 0.0506 -0.0000 -0.0000 -0.0000 -0.0000 0.0430 0.0320 0.1579 -0.0203 248. (0.00010) RY*( 5) F 12 s( 4.70%)p16.51( 77.60%)d 3.77( 17.70%) 249. (0.00002) RY*( 6) F 12 s( 21.46%)p 0.85( 18.20%)d 2.81( 60.34%) 250. (0.00001) RY*( 7) F 12 s( 0.00%)p 1.00( 97.66%)d 0.02( 2.34%) 251. (0.00001) RY*( 8) F 12 s( 0.31%)p99.99( 96.21%)d11.27( 3.48%) 252. (0.00002) RY*( 9) F 12 s( 7.67%)p 3.24( 24.87%)d 8.80( 67.47%) 253. (0.00000) RY*(10) F 12 s( 0.02%)p99.99( 90.90%)d99.99( 9.07%) 254. (0.00000) RY*(11) F 12 s( 63.29%)p 0.05( 3.18%)d 0.53( 33.52%) 255. (0.00000) RY*(12) F 12 s( 0.00%)p 1.00(100.00%) 256. (0.00000) RY*(13) F 12 s( 99.87%)p 0.00( 0.05%)d 0.00( 0.07%) 257. (0.00000) RY*(14) F 12 s( 0.14%)p 9.56( 1.36%)d99.99( 98.50%) 258. (0.00001) RY*(15) F 12 s( 0.00%)p 1.00( 7.41%)d12.50( 92.59%) 259. (0.00000) RY*(16) F 12 s( 0.00%)p 1.00( 1.01%)d98.25( 98.99%) 260. (0.00001) RY*(17) F 12 s( 0.00%)p 1.00( 6.31%)d14.85( 93.69%) 261. (0.00000) RY*(18) F 12 s( 0.00%)p 1.00( 1.71%)d57.31( 98.29%) 262. (0.00000) RY*(19) F 12 s( 0.05%)p99.99( 87.70%)d99.99( 12.25%) 263. (0.00000) RY*(20) F 12 s( 0.39%)p 2.71( 1.05%)d99.99( 98.56%) 264. (0.00001) RY*(21) F 12 s( 0.72%)p 6.94( 4.99%)d99.99( 94.29%) 265. (0.00000) RY*(22) F 12 s( 0.05%)p11.16( 0.55%)d99.99( 99.40%) 266. (0.00036) RY*( 1) H 13 s( 99.91%)p 0.00( 0.09%) 0.0019 0.9996 -0.0036 0.0200 -0.0214 0.0000 267. (0.00013) RY*( 2) H 13 s( 93.56%)p 0.07( 6.44%) 0.0042 -0.0003 0.9672 -0.0738 -0.2428 0.0000 268. (0.00013) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 269. (0.00005) RY*( 4) H 13 s( 6.01%)p15.64( 93.99%) 270. (0.00005) RY*( 5) H 13 s( 0.56%)p99.99( 99.44%) 271. (0.02876) BD*( 1) C 1 - N 2 ( 60.06%) 0.7750* C 1 s( 34.19%)p 1.92( 65.69%)d 0.00( 0.12%) 0.0002 0.5843 -0.0232 0.0013 -0.0002 -0.5424 0.0709 -0.0008 0.0035 0.5978 0.0041 -0.0126 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0243 -0.0091 0.0000 0.0000 0.0000 0.0000 -0.0043 0.0004 -0.0229 0.0047 ( 39.94%) -0.6320* N 2 s( 35.38%)p 1.82( 64.23%)d 0.01( 0.39%) -0.0004 0.5945 -0.0202 0.0003 -0.0002 0.5456 0.0067 -0.0067 -0.0006 -0.5862 0.0291 0.0062 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0409 -0.0067 0.0000 0.0000 0.0000 0.0000 0.0276 0.0004 -0.0376 0.0006 272. (0.02720) BD*( 1) C 1 - N 11 ( 60.07%) 0.7751* C 1 s( 34.83%)p 1.87( 65.03%)d 0.00( 0.13%) 0.0002 0.5897 -0.0241 -0.0007 -0.0008 0.7901 -0.0510 -0.0084 -0.0030 0.1448 0.0477 -0.0106 0.0015 0.0000 0.0000 0.0000 0.0000 0.0113 0.0006 0.0000 0.0000 0.0000 0.0000 0.0230 0.0090 -0.0239 0.0060 ( 39.93%) -0.6319* N 11 s( 35.17%)p 1.83( 64.43%)d 0.01( 0.40%) -0.0002 0.5927 0.0214 -0.0002 -0.0003 -0.7828 0.0135 0.0074 -0.0004 -0.1736 0.0335 0.0013 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0026 0.0000 0.0000 0.0000 0.0000 0.0475 0.0073 -0.0376 0.0005 273. (0.34062) BD*( 2) C 1 - N 11 ( 62.49%) 0.7905* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0234 0.0128 0.0091 0.0000 0.0000 0.0237 0.0024 0.0132 -0.0008 0.0000 0.0000 0.0000 0.0000 ( 37.51%) -0.6124* N 11 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0120 0.0083 -0.0017 0.0000 0.0000 -0.0428 -0.0030 0.0456 -0.0029 0.0000 0.0000 0.0000 0.0000 274. (0.02979) BD*( 1) C 1 - H 13 ( 40.27%) 0.6346* C 1 s( 31.03%)p 2.22( 68.88%)d 0.00( 0.09%) -0.0006 0.5561 0.0332 -0.0001 0.0005 -0.2690 -0.0086 0.0014 0.0011 -0.7847 -0.0252 -0.0001 0.0027 -0.0000 -0.0000 -0.0000 -0.0000 0.0168 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.0231 0.0016 -0.0055 -0.0027 ( 59.73%) -0.7728* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0016 0.0009 0.0066 0.0187 -0.0000 275. (0.02627) BD*( 1) N 2 - C 3 ( 41.32%) 0.6428* N 2 s( 35.01%)p 1.85( 64.61%)d 0.01( 0.38%) 0.0002 -0.5916 0.0112 0.0040 0.0001 -0.1951 -0.0204 0.0018 0.0006 -0.7792 0.0226 0.0055 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0409 -0.0049 -0.0000 -0.0000 -0.0000 -0.0000 0.0259 0.0069 0.0366 0.0012 ( 58.68%) -0.7660* C 3 s( 35.26%)p 1.83( 64.65%)d 0.00( 0.09%) 0.0000 -0.5936 0.0131 0.0011 0.0000 0.2528 -0.0509 0.0068 -0.0047 0.7613 -0.0173 -0.0078 -0.0055 -0.0000 -0.0000 -0.0000 -0.0000 -0.0135 0.0054 -0.0000 -0.0000 -0.0000 -0.0000 0.0158 -0.0093 0.0191 0.0024 276. (0.39560) BD*( 2) N 2 - C 3 ( 36.95%) 0.6079* N 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9979 0.0067 -0.0111 0.0002 -0.0000 -0.0000 -0.0587 0.0011 -0.0221 -0.0031 -0.0000 -0.0000 -0.0000 -0.0000 ( 63.05%) -0.7940* C 3 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9987 -0.0223 -0.0216 -0.0142 -0.0000 -0.0000 -0.0076 -0.0116 0.0350 0.0074 -0.0000 -0.0000 -0.0000 -0.0000 277. (0.04654) BD*( 1) C 3 - C 4 ( 51.60%) 0.7183* C 3 s( 41.03%)p 1.44( 58.92%)d 0.00( 0.05%) 0.0001 0.6403 0.0171 0.0010 0.0014 0.7214 0.0200 -0.0151 0.0033 0.2606 -0.0133 0.0010 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0125 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0171 -0.0049 -0.0054 0.0045 ( 48.40%) -0.6957* C 4 s( 36.13%)p 1.77( 63.80%)d 0.00( 0.07%) -0.0002 0.6011 0.0025 0.0013 0.0011 -0.7918 0.0022 0.0054 0.0028 -0.0990 -0.0348 0.0082 0.0013 0.0000 0.0000 0.0000 0.0000 0.0078 0.0057 0.0000 0.0000 0.0000 0.0000 0.0155 0.0105 -0.0157 -0.0003 278. (0.06446) BD*( 1) C 3 - F 12 ( 72.17%) 0.8495* C 3 s( 23.37%)p 3.27( 76.39%)d 0.01( 0.24%) -0.0003 0.4829 -0.0219 -0.0000 -0.0033 -0.6421 0.0318 0.0144 0.0049 0.5913 -0.0205 -0.0130 -0.0137 0.0000 0.0000 0.0000 0.0000 -0.0358 0.0222 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.0020 -0.0217 0.0107 ( 27.83%) -0.5275* F 12 s( 30.22%)p 2.31( 69.66%)d 0.00( 0.13%) 0.0000 0.5496 -0.0099 0.0061 -0.0001 0.6032 -0.0068 -0.0000 -0.0015 -0.5767 0.0105 0.0002 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0313 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0010 0.0001 -0.0166 -0.0013 279. (0.04861) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 31.78%)p 2.14( 68.11%)d 0.00( 0.11%) 0.0001 -0.5636 -0.0114 0.0025 0.0002 -0.5091 0.0012 0.0022 0.0016 0.6495 -0.0031 -0.0070 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.0176 0.0122 -0.0000 -0.0000 -0.0000 -0.0000 0.0009 0.0048 0.0240 -0.0026 ( 50.00%) -0.7071* C 5 s( 36.06%)p 1.77( 63.88%)d 0.00( 0.06%) -0.0001 -0.6000 -0.0246 0.0049 0.0003 0.5607 0.0125 -0.0103 -0.0001 -0.5691 -0.0142 0.0102 0.0011 -0.0000 -0.0000 -0.0000 -0.0000 0.0175 -0.0071 -0.0000 -0.0000 -0.0000 -0.0000 0.0031 -0.0025 0.0128 0.0055 280. (0.45864) BD*( 2) C 4 - C 5 ( 44.71%) 0.6687* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9994 -0.0193 -0.0149 -0.0085 -0.0000 -0.0000 -0.0033 -0.0016 0.0242 -0.0022 -0.0000 -0.0000 -0.0000 -0.0000 ( 55.29%) -0.7436* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9992 -0.0292 -0.0179 -0.0117 -0.0000 -0.0000 0.0141 0.0034 -0.0130 -0.0033 -0.0000 -0.0000 -0.0000 -0.0000 281. (0.02098) BD*( 1) C 4 - N 8 ( 56.91%) 0.7544* C 4 s( 31.77%)p 2.14( 68.14%)d 0.00( 0.09%) -0.0001 0.5633 -0.0210 0.0015 -0.0010 0.3359 0.0302 -0.0120 -0.0023 0.7519 -0.0459 -0.0056 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0121 0.0108 0.0000 0.0000 0.0000 0.0000 -0.0021 -0.0120 -0.0228 0.0013 ( 43.09%) -0.6564* N 8 s( 30.70%)p 2.24( 68.91%)d 0.01( 0.40%) -0.0002 0.5538 -0.0151 -0.0060 0.0002 -0.5106 0.0313 0.0040 0.0004 -0.6536 -0.0079 0.0076 0.0007 0.0000 0.0000 0.0000 0.0000 0.0231 0.0069 0.0000 0.0000 0.0000 0.0000 -0.0421 -0.0031 -0.0399 0.0013 282. (0.03884) BD*( 1) C 5 - N 6 ( 61.83%) 0.7863* C 5 s( 28.21%)p 2.54( 71.69%)d 0.00( 0.10%) -0.0002 0.5309 -0.0164 0.0056 0.0005 0.8109 -0.0349 -0.0056 -0.0042 0.2388 0.0304 -0.0055 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0162 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0109 -0.0142 -0.0184 -0.0027 ( 38.17%) -0.6178* N 6 s( 35.19%)p 1.84( 64.65%)d 0.00( 0.16%) -0.0001 0.5932 -0.0013 -0.0040 0.0001 -0.6798 -0.0076 0.0109 -0.0007 -0.4282 0.0287 0.0005 0.0003 0.0000 0.0000 0.0000 0.0000 0.0170 0.0042 0.0000 0.0000 0.0000 0.0000 0.0218 0.0000 -0.0284 0.0032 283. (0.02125) BD*( 1) C 5 - N 11 ( 57.43%) 0.7578* C 5 s( 35.35%)p 1.83( 64.58%)d 0.00( 0.07%) -0.0000 0.5941 -0.0225 0.0010 -0.0002 -0.1608 -0.0356 0.0036 0.0022 -0.7858 0.0336 0.0086 0.0050 0.0000 0.0000 0.0000 0.0000 0.0057 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0135 0.0129 -0.0168 -0.0044 ( 42.57%) -0.6524* N 11 s( 34.45%)p 1.89( 65.19%)d 0.01( 0.37%) -0.0001 0.5867 0.0130 -0.0042 -0.0000 0.2741 -0.0302 -0.0037 -0.0001 0.7587 -0.0084 -0.0079 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0039 0.0043 0.0000 0.0000 0.0000 0.0000 -0.0472 -0.0074 -0.0367 -0.0008 284. (0.03293) BD*( 1) N 6 - C 7 ( 36.59%) 0.6049* N 6 s( 34.23%)p 1.92( 65.61%)d 0.00( 0.15%) 0.0001 -0.5850 -0.0084 0.0040 0.0001 -0.0010 0.0362 -0.0085 0.0001 -0.8090 0.0141 0.0091 -0.0008 -0.0000 -0.0000 -0.0000 -0.0000 0.0147 -0.0016 -0.0000 -0.0000 -0.0000 -0.0000 0.0225 0.0040 0.0280 -0.0039 ( 63.41%) -0.7963* C 7 s( 30.13%)p 2.31( 69.72%)d 0.00( 0.15%) -0.0000 -0.5487 0.0155 0.0010 0.0003 -0.1589 0.0556 -0.0065 0.0005 0.8169 -0.0359 -0.0129 -0.0029 -0.0000 -0.0000 -0.0000 -0.0000 0.0037 0.0076 -0.0000 -0.0000 -0.0000 -0.0000 0.0287 0.0070 0.0232 -0.0028 285. (0.01692) BD*( 1) N 6 - H 10 ( 28.23%) 0.5313* N 6 s( 30.31%)p 2.30( 69.62%)d 0.00( 0.06%) 0.0002 -0.5505 0.0051 -0.0088 -0.0000 -0.7325 0.0032 0.0002 0.0022 0.3996 0.0023 -0.0040 -0.0008 -0.0000 -0.0000 -0.0000 -0.0000 0.0151 0.0056 -0.0000 -0.0000 -0.0000 -0.0000 -0.0104 -0.0027 0.0163 -0.0009 ( 71.77%) -0.8472* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0044 -0.0008 0.0188 -0.0129 -0.0000 286. (0.00687) BD*( 1) C 7 - N 8 ( 58.48%) 0.7647* C 7 s( 35.46%)p 1.82( 64.40%)d 0.00( 0.14%) 0.0001 0.5948 -0.0291 0.0016 -0.0008 -0.7598 0.0215 0.0146 0.0005 0.2480 -0.0667 0.0062 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0083 -0.0076 0.0000 0.0000 0.0000 0.0000 0.0239 0.0061 -0.0257 0.0074 ( 41.52%) -0.6443* N 8 s( 34.78%)p 1.86( 64.72%)d 0.01( 0.50%) -0.0001 0.5892 -0.0266 0.0007 -0.0003 0.7939 -0.0300 -0.0079 0.0009 -0.1222 -0.0309 0.0028 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0454 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0280 0.0073 -0.0458 0.0017 287. (0.29708) BD*( 2) C 7 - N 8 ( 59.37%) 0.7705* C 7 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0340 0.0158 0.0115 0.0000 0.0000 -0.0280 -0.0031 -0.0001 0.0026 0.0000 0.0000 0.0000 0.0000 ( 40.63%) -0.6374* N 8 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0047 0.0108 -0.0018 0.0000 0.0000 0.0333 0.0051 -0.0583 0.0019 0.0000 0.0000 0.0000 0.0000 288. (0.02202) BD*( 1) C 7 - H 9 ( 39.56%) 0.6290* C 7 s( 34.40%)p 1.90( 65.53%)d 0.00( 0.07%) 0.0004 -0.5859 -0.0278 0.0012 -0.0006 -0.6257 -0.0226 0.0030 0.0054 -0.5131 -0.0018 0.0022 0.0047 -0.0000 -0.0000 -0.0000 -0.0000 -0.0234 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0080 0.0016 0.0077 -0.0005 ( 60.44%) -0.7774* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0013 -0.0003 0.0157 0.0144 -0.0000 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 - N 2 90.0 135.3 90.0 128.6 6.7 -- -- -- 2. BD ( 1) C 1 - N 11 90.0 8.1 90.0 14.2 6.1 90.0 190.3 2.2 3. BD ( 2) C 1 - N 11 90.0 8.1 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) N 2 - C 3 90.0 73.4 -- -- -- 90.0 254.4 1.0 6. BD ( 2) N 2 - C 3 90.0 73.4 0.0 0.0 90.0 0.0 0.0 90.0 7. BD ( 1) C 3 - C 4 90.0 15.3 90.0 18.7 3.5 90.0 189.0 6.2 8. BD ( 1) C 3 - F 12 90.0 136.0 90.0 137.4 1.4 -- -- -- 9. BD ( 1) C 4 - C 5 90.0 309.0 -- -- -- 90.0 134.5 5.5 10. BD ( 2) C 4 - C 5 90.0 309.0 0.0 0.0 90.0 0.0 0.0 90.0 11. BD ( 1) C 4 - N 8 90.0 60.0 90.0 63.2 3.2 90.0 234.0 6.0 12. BD ( 1) C 5 - N 6 90.0 24.4 90.0 18.6 5.8 90.0 210.5 6.1 13. BD ( 1) C 5 - N 11 90.0 255.6 -- -- -- 90.0 72.1 3.5 14. BD ( 1) N 6 - C 7 90.0 97.9 90.0 91.9 5.9 -- -- -- 16. BD ( 1) C 7 - N 8 90.0 164.2 90.0 165.4 1.3 90.0 348.7 4.6 17. BD ( 2) C 7 - N 8 90.0 164.2 0.0 0.0 90.0 0.0 0.0 90.0 29. LP ( 1) N 2 -- -- 90.0 194.1 -- -- -- -- 30. LP ( 1) N 6 -- -- 0.0 0.0 -- -- -- -- 31. LP ( 1) N 8 -- -- 90.0 112.8 -- -- -- -- 32. LP ( 1) N 11 -- -- 90.0 312.4 -- -- -- -- 33. LP ( 1) F 12 -- -- 90.0 136.9 -- -- -- -- 34. LP ( 2) F 12 -- -- 90.0 46.4 -- -- -- -- 35. LP ( 3) F 12 -- -- 0.0 0.0 -- -- -- -- 273. BD*( 2) C 1 - N 11 90.0 8.1 0.0 0.0 90.0 0.0 0.0 90.0 276. BD*( 2) N 2 - C 3 90.0 73.4 0.0 0.0 90.0 0.0 0.0 90.0 280. BD*( 2) C 4 - C 5 90.0 309.0 0.0 0.0 90.0 0.0 0.0 90.0 287. BD*( 2) C 7 - N 8 90.0 164.2 0.0 0.0 90.0 0.0 0.0 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 - N 2 / 80. RY*( 1) C 3 1.60 2.11 0.052 1. BD ( 1) C 1 - N 2 / 81. RY*( 2) C 3 0.67 2.47 0.036 1. BD ( 1) C 1 - N 2 / 82. RY*( 3) C 3 1.94 2.56 0.063 1. BD ( 1) C 1 - N 2 /272. BD*( 1) C 1 - N 11 0.82 1.36 0.030 1. BD ( 1) C 1 - N 2 /275. BD*( 1) N 2 - C 3 0.78 1.38 0.029 1. BD ( 1) C 1 - N 2 /278. BD*( 1) C 3 - F 12 4.75 1.11 0.066 2. BD ( 1) C 1 - N 11 / 59. RY*( 2) N 2 0.79 2.17 0.037 2. BD ( 1) C 1 - N 11 /124. RY*( 1) C 5 2.53 2.17 0.066 2. BD ( 1) C 1 - N 11 /125. RY*( 2) C 5 1.09 2.09 0.043 2. BD ( 1) C 1 - N 11 /271. BD*( 1) C 1 - N 2 0.79 1.35 0.029 2. BD ( 1) C 1 - N 11 /282. BD*( 1) C 5 - N 6 7.53 1.27 0.088 2. BD ( 1) C 1 - N 11 /283. BD*( 1) C 5 - N 11 1.24 1.36 0.037 3. BD ( 2) C 1 - N 11 / 61. RY*( 4) N 2 0.73 0.93 0.025 3. BD ( 2) C 1 - N 11 /129. RY*( 6) C 5 1.06 2.55 0.049 3. BD ( 2) C 1 - N 11 /276. BD*( 2) N 2 - C 3 8.89 0.31 0.049 3. BD ( 2) C 1 - N 11 /280. BD*( 2) C 4 - C 5 28.70 0.32 0.090 4. BD ( 1) C 1 - H 13 / 58. RY*( 1) N 2 0.99 1.55 0.035 4. BD ( 1) C 1 - H 13 /222. RY*( 1) N 11 0.95 1.44 0.033 4. BD ( 1) C 1 - H 13 /275. BD*( 1) N 2 - C 3 4.16 1.08 0.060 4. BD ( 1) C 1 - H 13 /283. BD*( 1) C 5 - N 11 4.29 1.05 0.060 5. BD ( 1) N 2 - C 3 / 36. RY*( 1) C 1 2.38 1.86 0.059 5. BD ( 1) N 2 - C 3 / 37. RY*( 2) C 1 1.13 2.09 0.044 5. BD ( 1) N 2 - C 3 / 40. RY*( 5) C 1 0.66 2.12 0.033 5. BD ( 1) N 2 - C 3 /102. RY*( 1) C 4 1.08 2.22 0.044 5. BD ( 1) N 2 - C 3 /271. BD*( 1) C 1 - N 2 0.78 1.38 0.029 5. BD ( 1) N 2 - C 3 /274. BD*( 1) C 1 - H 13 1.66 1.28 0.041 5. BD ( 1) N 2 - C 3 /277. BD*( 1) C 3 - C 4 3.11 1.40 0.059 5. BD ( 1) N 2 - C 3 /281. BD*( 1) C 4 - N 8 3.35 1.32 0.060 6. BD ( 2) N 2 - C 3 / 39. RY*( 4) C 1 1.10 2.21 0.047 6. BD ( 2) N 2 - C 3 /246. RY*( 3) F 12 0.55 1.24 0.025 6. BD ( 2) N 2 - C 3 /273. BD*( 2) C 1 - N 11 31.66 0.32 0.092 6. BD ( 2) N 2 - C 3 /276. BD*( 2) N 2 - C 3 0.89 0.32 0.016 6. BD ( 2) N 2 - C 3 /280. BD*( 2) C 4 - C 5 9.07 0.33 0.051 7. BD ( 1) C 3 - C 4 / 58. RY*( 1) N 2 1.68 1.76 0.049 7. BD ( 1) C 3 - C 4 /124. RY*( 1) C 5 0.88 2.07 0.038 7. BD ( 1) C 3 - C 4 /126. RY*( 3) C 5 0.52 1.99 0.029 7. BD ( 1) C 3 - C 4 /193. RY*( 4) N 8 0.57 2.54 0.034 7. BD ( 1) C 3 - C 4 /275. BD*( 1) N 2 - C 3 2.91 1.29 0.055 7. BD ( 1) C 3 - C 4 /279. BD*( 1) C 4 - C 5 2.20 1.25 0.047 7. BD ( 1) C 3 - C 4 /281. BD*( 1) C 4 - N 8 3.38 1.20 0.057 7. BD ( 1) C 3 - C 4 /282. BD*( 1) C 5 - N 6 1.66 1.17 0.040 7. BD ( 1) C 3 - C 4 /286. BD*( 1) C 7 - N 8 1.09 1.30 0.034 8. BD ( 1) C 3 - F 12 / 80. RY*( 1) C 3 0.73 2.32 0.037 8. BD ( 1) C 3 - F 12 /271. BD*( 1) C 1 - N 2 1.71 1.55 0.046 8. BD ( 1) C 3 - F 12 /279. BD*( 1) C 4 - C 5 0.84 1.55 0.033 9. BD ( 1) C 4 - C 5 / 81. RY*( 2) C 3 1.37 2.34 0.051 9. BD ( 1) C 4 - C 5 / 82. RY*( 3) C 3 0.65 2.43 0.036 9. BD ( 1) C 4 - C 5 / 87. RY*( 8) C 3 0.72 2.57 0.039 9. BD ( 1) C 4 - C 5 / 92. RY*( 13) C 3 0.55 4.08 0.043 9. BD ( 1) C 4 - C 5 /146. RY*( 1) N 6 0.62 2.08 0.032 9. BD ( 1) C 4 - C 5 /190. RY*( 1) N 8 1.17 1.67 0.040 9. BD ( 1) C 4 - C 5 /191. RY*( 2) N 8 0.56 1.96 0.030 9. BD ( 1) C 4 - C 5 /222. RY*( 1) N 11 1.90 1.62 0.050 9. BD ( 1) C 4 - C 5 /223. RY*( 2) N 11 0.70 2.19 0.035 9. BD ( 1) C 4 - C 5 /277. BD*( 1) C 3 - C 4 2.50 1.23 0.050 9. BD ( 1) C 4 - C 5 /278. BD*( 1) C 3 - F 12 5.05 0.98 0.063 9. BD ( 1) C 4 - C 5 /281. BD*( 1) C 4 - N 8 1.14 1.16 0.032 9. BD ( 1) C 4 - C 5 /282. BD*( 1) C 5 - N 6 0.89 1.13 0.028 9. BD ( 1) C 4 - C 5 /283. BD*( 1) C 5 - N 11 3.09 1.22 0.055 9. BD ( 1) C 4 - C 5 /285. BD*( 1) N 6 - H 10 4.54 1.08 0.063 9. BD ( 1) C 4 - C 5 /288. BD*( 1) C 7 - H 9 0.51 1.09 0.021 10. BD ( 2) C 4 - C 5 / 88. RY*( 9) C 3 0.72 1.04 0.027 10. BD ( 2) C 4 - C 5 /147. RY*( 2) N 6 1.28 0.81 0.032 10. BD ( 2) C 4 - C 5 /192. RY*( 3) N 8 0.98 0.97 0.031 10. BD ( 2) C 4 - C 5 /225. RY*( 4) N 11 1.18 1.30 0.039 10. BD ( 2) C 4 - C 5 /273. BD*( 2) C 1 - N 11 12.83 0.27 0.053 10. BD ( 2) C 4 - C 5 /276. BD*( 2) N 2 - C 3 33.44 0.27 0.085 10. BD ( 2) C 4 - C 5 /280. BD*( 2) C 4 - C 5 1.56 0.28 0.019 10. BD ( 2) C 4 - C 5 /287. BD*( 2) C 7 - N 8 14.88 0.26 0.058 11. BD ( 1) C 4 - N 8 / 80. RY*( 1) C 3 1.08 2.06 0.042 11. BD ( 1) C 4 - N 8 / 82. RY*( 3) C 3 0.53 2.51 0.033 11. BD ( 1) C 4 - N 8 / 85. RY*( 6) C 3 0.95 3.17 0.049 11. BD ( 1) C 4 - N 8 / 90. RY*( 11) C 3 0.90 6.10 0.066 11. BD ( 1) C 4 - N 8 /115. RY*( 14) C 4 0.58 3.82 0.042 11. BD ( 1) C 4 - N 8 /168. RY*( 1) C 7 0.66 1.94 0.032 11. BD ( 1) C 4 - N 8 /169. RY*( 2) C 7 1.99 2.06 0.058 11. BD ( 1) C 4 - N 8 /275. BD*( 1) N 2 - C 3 0.95 1.33 0.032 11. BD ( 1) C 4 - N 8 /277. BD*( 1) C 3 - C 4 2.47 1.31 0.051 11. BD ( 1) C 4 - N 8 /279. BD*( 1) C 4 - C 5 1.72 1.29 0.042 11. BD ( 1) C 4 - N 8 /282. BD*( 1) C 5 - N 6 0.66 1.21 0.025 11. BD ( 1) C 4 - N 8 /283. BD*( 1) C 5 - N 11 3.06 1.30 0.056 11. BD ( 1) C 4 - N 8 /284. BD*( 1) N 6 - C 7 1.39 1.19 0.036 11. BD ( 1) C 4 - N 8 /286. BD*( 1) C 7 - N 8 0.56 1.34 0.024 11. BD ( 1) C 4 - N 8 /288. BD*( 1) C 7 - H 9 5.16 1.16 0.069 12. BD ( 1) C 5 - N 6 /168. RY*( 1) C 7 1.49 1.99 0.049 12. BD ( 1) C 5 - N 6 /171. RY*( 4) C 7 0.96 1.77 0.037 12. BD ( 1) C 5 - N 6 /272. BD*( 1) C 1 - N 11 1.64 1.36 0.042 12. BD ( 1) C 5 - N 6 /277. BD*( 1) C 3 - C 4 2.03 1.36 0.047 12. BD ( 1) C 5 - N 6 /279. BD*( 1) C 4 - C 5 0.87 1.35 0.031 12. BD ( 1) C 5 - N 6 /283. BD*( 1) C 5 - N 11 1.69 1.36 0.043 12. BD ( 1) C 5 - N 6 /284. BD*( 1) N 6 - C 7 1.22 1.25 0.035 12. BD ( 1) C 5 - N 6 /285. BD*( 1) N 6 - H 10 0.74 1.21 0.027 12. BD ( 1) C 5 - N 6 /288. BD*( 1) C 7 - H 9 2.27 1.22 0.047 13. BD ( 1) C 5 - N 11 / 36. RY*( 1) C 1 1.89 1.85 0.053 13. BD ( 1) C 5 - N 11 / 37. RY*( 2) C 1 1.77 2.08 0.054 13. BD ( 1) C 5 - N 11 /146. RY*( 1) N 6 0.59 2.23 0.032 13. BD ( 1) C 5 - N 11 /272. BD*( 1) C 1 - N 11 0.78 1.38 0.029 13. BD ( 1) C 5 - N 11 /274. BD*( 1) C 1 - H 13 2.36 1.26 0.049 13. BD ( 1) C 5 - N 11 /279. BD*( 1) C 4 - C 5 2.91 1.37 0.057 13. BD ( 1) C 5 - N 11 /281. BD*( 1) C 4 - N 8 0.86 1.31 0.030 13. BD ( 1) C 5 - N 11 /282. BD*( 1) C 5 - N 6 1.60 1.28 0.041 13. BD ( 1) C 5 - N 11 /284. BD*( 1) N 6 - C 7 1.02 1.26 0.032 14. BD ( 1) N 6 - C 7 /124. RY*( 1) C 5 2.12 2.16 0.061 14. BD ( 1) N 6 - C 7 /191. RY*( 2) N 8 0.98 2.08 0.041 14. BD ( 1) N 6 - C 7 /282. BD*( 1) C 5 - N 6 1.36 1.25 0.037 14. BD ( 1) N 6 - C 7 /283. BD*( 1) C 5 - N 11 5.70 1.35 0.079 14. BD ( 1) N 6 - C 7 /285. BD*( 1) N 6 - H 10 0.59 1.21 0.024 15. BD ( 1) N 6 - H 10 /124. RY*( 1) C 5 0.67 2.05 0.033 15. BD ( 1) N 6 - H 10 /126. RY*( 3) C 5 1.05 1.97 0.041 15. BD ( 1) N 6 - H 10 /169. RY*( 2) C 7 1.44 2.00 0.048 15. BD ( 1) N 6 - H 10 /279. BD*( 1) C 4 - C 5 1.36 1.23 0.037 15. BD ( 1) N 6 - H 10 /286. BD*( 1) C 7 - N 8 1.43 1.27 0.038 16. BD ( 1) C 7 - N 8 /102. RY*( 1) C 4 2.98 2.21 0.073 16. BD ( 1) C 7 - N 8 /103. RY*( 2) C 4 0.66 2.26 0.035 16. BD ( 1) C 7 - N 8 /149. RY*( 4) N 6 0.75 2.13 0.036 16. BD ( 1) C 7 - N 8 /277. BD*( 1) C 3 - C 4 5.54 1.39 0.079 16. BD ( 1) C 7 - N 8 /281. BD*( 1) C 4 - N 8 0.65 1.31 0.026 16. BD ( 1) C 7 - N 8 /285. BD*( 1) N 6 - H 10 2.09 1.24 0.045 16. BD ( 1) C 7 - N 8 /288. BD*( 1) C 7 - H 9 0.93 1.24 0.030 17. BD ( 2) C 7 - N 8 /105. RY*( 4) C 4 1.44 1.74 0.046 17. BD ( 2) C 7 - N 8 /147. RY*( 2) N 6 0.79 0.86 0.024 17. BD ( 2) C 7 - N 8 /276. BD*( 2) N 2 - C 3 0.55 0.32 0.013 17. BD ( 2) C 7 - N 8 /280. BD*( 2) C 4 - C 5 17.46 0.33 0.074 18. BD ( 1) C 7 - H 9 /146. RY*( 1) N 6 0.68 1.95 0.033 18. BD ( 1) C 7 - H 9 /190. RY*( 1) N 8 0.88 1.55 0.033 18. BD ( 1) C 7 - H 9 /281. BD*( 1) C 4 - N 8 2.98 1.03 0.050 18. BD ( 1) C 7 - H 9 /282. BD*( 1) C 5 - N 6 2.46 1.00 0.045 18. BD ( 1) C 7 - H 9 /286. BD*( 1) C 7 - N 8 0.76 1.13 0.026 19. CR ( 1) C 1 / 59. RY*( 2) N 2 0.53 11.44 0.070 19. CR ( 1) C 1 /275. BD*( 1) N 2 - C 3 1.09 10.67 0.097 19. CR ( 1) C 1 /283. BD*( 1) C 5 - N 11 1.23 10.64 0.103 20. CR ( 1) N 2 / 36. RY*( 1) C 1 2.25 15.13 0.165 20. CR ( 1) N 2 / 81. RY*( 2) C 3 2.78 15.77 0.187 20. CR ( 1) N 2 /272. BD*( 1) C 1 - N 11 0.59 14.66 0.083 20. CR ( 1) N 2 /277. BD*( 1) C 3 - C 4 0.83 14.66 0.099 21. CR ( 1) C 3 / 59. RY*( 2) N 2 0.98 11.51 0.095 21. CR ( 1) C 3 /104. RY*( 3) C 4 1.34 11.56 0.111 21. CR ( 1) C 3 /271. BD*( 1) C 1 - N 2 1.20 10.69 0.102 21. CR ( 1) C 3 /275. BD*( 1) N 2 - C 3 0.54 10.73 0.068 21. CR ( 1) C 3 /277. BD*( 1) C 3 - C 4 1.13 10.71 0.100 21. CR ( 1) C 3 /278. BD*( 1) C 3 - F 12 2.36 10.46 0.142 21. CR ( 1) C 3 /281. BD*( 1) C 4 - N 8 1.56 10.64 0.116 22. CR ( 1) C 4 / 80. RY*( 1) C 3 1.04 11.35 0.097 22. CR ( 1) C 4 / 81. RY*( 2) C 3 0.61 11.72 0.076 22. CR ( 1) C 4 / 82. RY*( 3) C 3 0.91 11.80 0.092 22. CR ( 1) C 4 /124. RY*( 1) C 5 1.97 11.41 0.134 22. CR ( 1) C 4 /191. RY*( 2) N 8 0.56 11.33 0.071 22. CR ( 1) C 4 /275. BD*( 1) N 2 - C 3 0.51 10.63 0.066 22. CR ( 1) C 4 /278. BD*( 1) C 3 - F 12 0.73 10.35 0.079 22. CR ( 1) C 4 /279. BD*( 1) C 4 - C 5 0.96 10.59 0.091 22. CR ( 1) C 4 /283. BD*( 1) C 5 - N 11 1.05 10.60 0.095 22. CR ( 1) C 4 /286. BD*( 1) C 7 - N 8 0.67 10.63 0.075 23. CR ( 1) C 5 /102. RY*( 1) C 4 1.79 11.47 0.128 23. CR ( 1) C 5 /223. RY*( 2) N 11 0.73 11.61 0.082 23. CR ( 1) C 5 /272. BD*( 1) C 1 - N 11 0.99 10.65 0.092 23. CR ( 1) C 5 /279. BD*( 1) C 4 - C 5 0.87 10.63 0.087 23. CR ( 1) C 5 /284. BD*( 1) N 6 - C 7 0.63 10.53 0.073 23. CR ( 1) C 5 /285. BD*( 1) N 6 - H 10 0.56 10.50 0.069 24. CR ( 1) N 6 /126. RY*( 3) C 5 2.28 15.46 0.168 24. CR ( 1) N 6 /168. RY*( 1) C 7 0.79 15.37 0.098 24. CR ( 1) N 6 /169. RY*( 2) C 7 1.08 15.50 0.115 24. CR ( 1) N 6 /217. RY*( 1) H 10 0.61 15.74 0.087 24. CR ( 1) N 6 /283. BD*( 1) C 5 - N 11 0.81 14.73 0.098 25. CR ( 1) C 7 /191. RY*( 2) N 8 0.67 11.38 0.078 25. CR ( 1) C 7 /281. BD*( 1) C 4 - N 8 0.99 10.58 0.092 25. CR ( 1) C 7 /282. BD*( 1) C 5 - N 6 0.69 10.55 0.077 25. CR ( 1) C 7 /285. BD*( 1) N 6 - H 10 0.57 10.51 0.069 26. CR ( 1) N 8 /102. RY*( 1) C 4 0.75 15.47 0.096 26. CR ( 1) N 8 /103. RY*( 2) C 4 1.21 15.52 0.123 26. CR ( 1) N 8 /168. RY*( 1) C 7 2.79 15.28 0.184 26. CR ( 1) N 8 /277. BD*( 1) C 3 - C 4 0.84 14.65 0.100 27. CR ( 1) N 11 / 36. RY*( 1) C 1 2.62 15.12 0.178 27. CR ( 1) N 11 /124. RY*( 1) C 5 2.37 15.46 0.171 27. CR ( 1) N 11 /125. RY*( 2) C 5 0.72 15.37 0.094 27. CR ( 1) N 11 /271. BD*( 1) C 1 - N 2 0.56 14.64 0.082 27. CR ( 1) N 11 /279. BD*( 1) C 4 - C 5 0.74 14.64 0.094 27. CR ( 1) N 11 /282. BD*( 1) C 5 - N 6 0.78 14.55 0.096 28. CR ( 1) F 12 / 80. RY*( 1) C 3 2.59 25.71 0.231 29. LP ( 1) N 2 / 36. RY*( 1) C 1 2.62 1.35 0.054 29. LP ( 1) N 2 / 37. RY*( 2) C 1 1.03 1.58 0.037 29. LP ( 1) N 2 / 48. RY*( 13) C 1 0.56 3.14 0.039 29. LP ( 1) N 2 / 81. RY*( 2) C 3 3.84 1.99 0.080 29. LP ( 1) N 2 / 93. RY*( 14) C 3 0.55 8.23 0.062 29. LP ( 1) N 2 /272. BD*( 1) C 1 - N 11 11.45 0.88 0.091 29. LP ( 1) N 2 /274. BD*( 1) C 1 - H 13 3.89 0.76 0.049 29. LP ( 1) N 2 /277. BD*( 1) C 3 - C 4 9.55 0.88 0.083 29. LP ( 1) N 2 /278. BD*( 1) C 3 - F 12 9.19 0.63 0.069 30. LP ( 1) N 6 /127. RY*( 4) C 5 1.48 1.66 0.049 30. LP ( 1) N 6 /147. RY*( 2) N 6 0.75 0.83 0.025 30. LP ( 1) N 6 /170. RY*( 3) C 7 1.21 0.88 0.033 30. LP ( 1) N 6 /172. RY*( 5) C 7 0.87 2.45 0.046 30. LP ( 1) N 6 /218. RY*( 2) H 10 0.95 2.24 0.046 30. LP ( 1) N 6 /280. BD*( 2) C 4 - C 5 39.19 0.29 0.097 30. LP ( 1) N 6 /287. BD*( 2) C 7 - N 8 44.27 0.28 0.102 31. LP ( 1) N 8 /102. RY*( 1) C 4 0.67 1.73 0.031 31. LP ( 1) N 8 /103. RY*( 2) C 4 1.90 1.78 0.053 31. LP ( 1) N 8 /168. RY*( 1) C 7 4.47 1.54 0.075 31. LP ( 1) N 8 /187. RY*( 20) C 7 0.65 3.47 0.043 31. LP ( 1) N 8 /277. BD*( 1) C 3 - C 4 0.80 0.91 0.024 31. LP ( 1) N 8 /279. BD*( 1) C 4 - C 5 5.99 0.89 0.066 31. LP ( 1) N 8 /284. BD*( 1) N 6 - C 7 8.77 0.79 0.075 31. LP ( 1) N 8 /288. BD*( 1) C 7 - H 9 2.46 0.76 0.039 32. LP ( 1) N 11 / 36. RY*( 1) C 1 3.37 1.36 0.062 32. LP ( 1) N 11 / 37. RY*( 2) C 1 0.84 1.59 0.033 32. LP ( 1) N 11 /124. RY*( 1) C 5 2.77 1.70 0.062 32. LP ( 1) N 11 /125. RY*( 2) C 5 2.18 1.61 0.054 32. LP ( 1) N 11 /271. BD*( 1) C 1 - N 2 11.23 0.87 0.090 32. LP ( 1) N 11 /274. BD*( 1) C 1 - H 13 3.67 0.77 0.048 32. LP ( 1) N 11 /279. BD*( 1) C 4 - C 5 10.63 0.88 0.087 32. LP ( 1) N 11 /282. BD*( 1) C 5 - N 6 3.56 0.79 0.048 33. LP ( 1) F 12 / 80. RY*( 1) C 3 8.59 2.32 0.126 33. LP ( 1) F 12 / 82. RY*( 3) C 3 0.61 2.77 0.037 33. LP ( 1) F 12 /275. BD*( 1) N 2 - C 3 0.66 1.59 0.029 33. LP ( 1) F 12 /277. BD*( 1) C 3 - C 4 0.89 1.57 0.034 34. LP ( 2) F 12 / 81. RY*( 2) C 3 0.51 2.06 0.029 34. LP ( 2) F 12 /275. BD*( 1) N 2 - C 3 8.34 0.97 0.080 34. LP ( 2) F 12 /277. BD*( 1) C 3 - C 4 6.28 0.95 0.069 35. LP ( 3) F 12 / 83. RY*( 4) C 3 1.32 1.93 0.046 35. LP ( 3) F 12 /276. BD*( 2) N 2 - C 3 25.86 0.41 0.100 273. BD*( 2) C 1 - N 11 / 38. RY*( 3) C 1 1.96 1.05 0.098 276. BD*( 2) N 2 - C 3 / 61. RY*( 4) N 2 1.36 0.63 0.059 276. BD*( 2) N 2 - C 3 / 83. RY*( 4) C 3 1.25 1.52 0.087 276. BD*( 2) N 2 - C 3 / 86. RY*( 7) C 3 0.51 1.99 0.064 276. BD*( 2) N 2 - C 3 /280. BD*( 2) C 4 - C 5 370.93 0.01 0.084 280. BD*( 2) C 4 - C 5 /107. RY*( 6) C 4 1.01 1.40 0.070 280. BD*( 2) C 4 - C 5 /130. RY*( 7) C 5 0.83 1.45 0.065 280. BD*( 2) C 4 - C 5 /147. RY*( 2) N 6 0.75 0.54 0.037 280. BD*( 2) C 4 - C 5 /192. RY*( 3) N 8 0.55 0.69 0.036 280. BD*( 2) C 4 - C 5 /225. RY*( 4) N 11 0.69 1.03 0.050 287. BD*( 2) C 7 - N 8 /170. RY*( 3) C 7 2.35 0.60 0.087 287. BD*( 2) C 7 - N 8 /192. RY*( 3) N 8 0.82 0.70 0.056 287. BD*( 2) C 7 - N 8 /280. BD*( 2) C 4 - C 5 135.47 0.01 0.056 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H3FN4) 1. BD ( 1) C 1 - N 2 1.98249 -0.85061 278(v),82(v),80(v),272(g) 275(g),81(v) 2. BD ( 1) C 1 - N 11 1.98345 -0.85957 282(v),124(v),283(g),125(v) 271(g),59(v) 3. BD ( 2) C 1 - N 11 1.76861 -0.33335 280(v),276(v),129(v),61(v) 4. BD ( 1) C 1 - H 13 1.98233 -0.54860 283(v),275(v),58(v),222(v) 5. BD ( 1) N 2 - C 3 1.98615 -0.88613 281(v),277(g),36(v),274(v) 37(v),102(v),271(g),40(v) 6. BD ( 2) N 2 - C 3 1.74506 -0.34515 273(v),280(v),39(v),276(g) 246(v) 7. BD ( 1) C 3 - C 4 1.98151 -0.75952 281(g),275(g),279(g),58(v) 282(v),286(v),124(v),193(v) 126(v) 8. BD ( 1) C 3 - F 12 1.99532 -1.05624 271(v),279(v),80(g) 9. BD ( 1) C 4 - C 5 1.96747 -0.71989 278(v),285(v),283(g),277(g) 222(v),81(v),190(v),281(g) 282(g),87(v),223(v),82(v) 146(v),191(v),92(v),288(r) 10. BD ( 2) C 4 - C 5 1.58452 -0.29262 276(v),287(v),273(v),147(v) 280(g),225(v),192(v),88(v) 11. BD ( 1) C 4 - N 8 1.97567 -0.79811 288(v),283(v),277(g),169(v) 279(g),284(v),80(v),85(v) 275(v),90(v),168(v),282(v) 115(g),286(g),82(v) 12. BD ( 1) C 5 - N 6 1.98544 -0.85507 288(v),277(v),283(g),272(v) 168(v),284(g),171(v),279(g) 285(g) 13. BD ( 1) C 5 - N 11 1.98399 -0.87466 279(g),274(v),36(v),37(v) 282(g),284(v),281(v),272(g) 146(v) 14. BD ( 1) N 6 - C 7 1.98843 -0.84760 283(v),124(v),282(g),191(v) 285(g) 15. BD ( 1) N 6 - H 10 1.98913 -0.73481 169(v),286(v),279(v),126(v) 124(v) 16. BD ( 1) C 7 - N 8 1.98538 -0.87632 277(v),102(v),285(v),288(g) 149(v),103(v),281(g) 17. BD ( 2) C 7 - N 8 1.88153 -0.34362 280(v),105(v),147(v),276(r) 18. BD ( 1) C 7 - H 9 1.98509 -0.59311 281(v),282(v),190(v),286(g) 146(v) 19. CR ( 1) C 1 1.99938 -10.13493 283(v),275(v),59(v) 20. CR ( 1) N 2 1.99928 -14.14925 81(v),36(v),277(v),272(v) 21. CR ( 1) C 3 1.99855 -10.19790 278(g),281(v),104(v),271(v) 277(g),59(v),275(g) 22. CR ( 1) C 4 1.99874 -10.09394 124(v),283(v),80(v),279(g) 82(v),278(v),286(v),81(v) 191(v),275(v) 23. CR ( 1) C 5 1.99899 -10.13893 102(v),272(v),279(g),223(v) 284(v),285(v) 24. CR ( 1) N 6 1.99929 -14.22918 126(v),169(v),283(v),168(v) 217(v) 25. CR ( 1) C 7 1.99938 -10.14633 281(v),282(v),191(v),285(v) 26. CR ( 1) N 8 1.99942 -14.14175 168(v),103(v),277(v),102(v) 27. CR ( 1) N 11 1.99933 -14.14657 36(v),124(v),282(v),279(v) 125(v),271(v) 28. CR ( 1) F 12 1.99991 -24.45170 80(v) 29. LP ( 1) N 2 1.88838 -0.36864 272(v),277(v),278(v),81(v) 274(v),36(v),37(v),48(v) 93(v) 30. LP ( 1) N 6 1.60389 -0.30710 287(v),280(v),127(v),170(v) 218(v),172(v),147(g) 31. LP ( 1) N 8 1.92574 -0.39849 284(v),279(v),168(v),288(v) 103(v),277(v),102(v),187(v) 32. LP ( 1) N 11 1.91087 -0.38310 271(v),279(v),274(v),282(v) 36(v),124(v),125(v),37(v) 33. LP ( 1) F 12 1.99083 -1.05561 80(v),277(v),275(v),82(v) 34. LP ( 2) F 12 1.96633 -0.43574 275(v),277(v),81(v) 35. LP ( 3) F 12 1.90216 -0.43713 276(v),83(v) 36. RY*( 1) C 1 0.01245 0.97732 37. RY*( 2) C 1 0.00538 1.20805 38. RY*( 3) C 1 0.00125 1.02689 39. RY*( 4) C 1 0.00101 1.86976 40. RY*( 5) C 1 0.00090 1.23779 41. RY*( 6) C 1 0.00069 1.95478 42. RY*( 7) C 1 0.00029 2.41272 43. RY*( 8) C 1 0.00019 1.48864 44. RY*( 9) C 1 0.00014 0.82457 45. RY*( 10) C 1 0.00005 1.63596 46. RY*( 11) C 1 0.00005 2.40746 47. RY*( 12) C 1 0.00003 2.18536 48. RY*( 13) C 1 0.00002 2.76792 49. RY*( 14) C 1 0.00001 2.72332 50. RY*( 15) C 1 0.00001 0.98665 51. RY*( 16) C 1 0.00000 0.26546 52. RY*( 17) C 1 0.00001 2.04545 53. RY*( 18) C 1 0.00000 3.25437 54. RY*( 19) C 1 0.00000 2.76095 55. RY*( 20) C 1 0.00000 20.65089 56. RY*( 21) C 1 0.00000 2.79917 57. RY*( 22) C 1 0.00000 3.49555 58. RY*( 1) N 2 0.00477 0.99689 59. RY*( 2) N 2 0.00150 1.30762 60. RY*( 3) N 2 0.00079 1.92490 61. RY*( 4) N 2 0.00051 0.60060 62. RY*( 5) N 2 0.00048 1.60027 63. RY*( 6) N 2 0.00026 2.91610 64. RY*( 7) N 2 0.00020 1.72761 65. RY*( 8) N 2 0.00017 1.90834 66. RY*( 9) N 2 0.00016 2.18245 67. RY*( 10) N 2 0.00007 1.69274 68. RY*( 11) N 2 0.00003 3.69605 69. RY*( 12) N 2 0.00004 1.92820 70. RY*( 13) N 2 0.00001 2.66991 71. RY*( 14) N 2 0.00001 3.99706 72. RY*( 15) N 2 0.00000 35.09832 73. RY*( 16) N 2 0.00000 4.83599 74. RY*( 17) N 2 0.00000 2.46489 75. RY*( 18) N 2 0.00000 3.38653 76. RY*( 19) N 2 0.00000 0.74728 77. RY*( 20) N 2 0.00001 4.55059 78. RY*( 21) N 2 0.00000 3.81896 79. RY*( 22) N 2 0.00000 4.84697 80. RY*( 1) C 3 0.00795 1.26103 81. RY*( 2) C 3 0.00721 1.62338 82. RY*( 3) C 3 0.00291 1.71083 83. RY*( 4) C 3 0.00249 1.49711 84. RY*( 5) C 3 0.00142 2.12998 85. RY*( 6) C 3 0.00132 2.37662 86. RY*( 7) C 3 0.00097 1.96179 87. RY*( 8) C 3 0.00038 1.85500 88. RY*( 9) C 3 0.00023 0.74413 89. RY*( 10) C 3 0.00023 1.53385 90. RY*( 11) C 3 0.00009 5.30688 91. RY*( 12) C 3 0.00006 2.05400 92. RY*( 13) C 3 0.00005 3.36498 93. RY*( 14) C 3 0.00002 7.86481 94. RY*( 15) C 3 0.00002 2.50912 95. RY*( 16) C 3 0.00002 3.66410 96. RY*( 17) C 3 0.00000 4.30300 97. RY*( 18) C 3 0.00001 2.25883 98. RY*( 19) C 3 0.00001 5.13271 99. RY*( 20) C 3 0.00000 1.27348 100. RY*( 21) C 3 0.00000 2.63147 101. RY*( 22) C 3 0.00000 3.75056 102. RY*( 1) C 4 0.00500 1.33036 103. RY*( 2) C 4 0.00450 1.38039 104. RY*( 3) C 4 0.00171 1.36086 105. RY*( 4) C 4 0.00143 1.39689 106. RY*( 5) C 4 0.00121 1.97698 107. RY*( 6) C 4 0.00042 1.37904 108. RY*( 7) C 4 0.00034 1.10313 109. RY*( 8) C 4 0.00026 1.89459 110. RY*( 9) C 4 0.00020 2.19913 111. RY*( 10) C 4 0.00016 3.56215 112. RY*( 11) C 4 0.00013 3.49263 113. RY*( 12) C 4 0.00010 2.73423 114. RY*( 13) C 4 0.00007 1.84506 115. RY*( 14) C 4 0.00007 3.01906 116. RY*( 15) C 4 0.00005 2.52138 117. RY*( 16) C 4 0.00004 2.84003 118. RY*( 17) C 4 0.00003 1.53052 119. RY*( 18) C 4 0.00002 3.50793 120. RY*( 19) C 4 0.00001 19.46946 121. RY*( 20) C 4 0.00000 0.45912 122. RY*( 21) C 4 0.00000 2.81643 123. RY*( 22) C 4 0.00000 3.07552 124. RY*( 1) C 5 0.00745 1.31248 125. RY*( 2) C 5 0.00538 1.22604 126. RY*( 3) C 5 0.00242 1.23538 127. RY*( 4) C 5 0.00137 1.35054 128. RY*( 5) C 5 0.00111 1.85343 129. RY*( 6) C 5 0.00105 2.21948 130. RY*( 7) C 5 0.00045 1.43759 131. RY*( 8) C 5 0.00043 2.39397 132. RY*( 9) C 5 0.00026 1.77111 133. RY*( 10) C 5 0.00024 3.11101 134. RY*( 11) C 5 0.00015 1.73475 135. RY*( 12) C 5 0.00012 2.66087 136. RY*( 13) C 5 0.00006 3.09546 137. RY*( 14) C 5 0.00003 1.99860 138. RY*( 15) C 5 0.00002 1.89099 139. RY*( 16) C 5 0.00002 2.50905 140. RY*( 17) C 5 0.00003 9.85756 141. RY*( 18) C 5 0.00002 2.04898 142. RY*( 19) C 5 0.00000 1.17833 143. RY*( 20) C 5 0.00000 2.76888 144. RY*( 21) C 5 0.00000 3.73919 145. RY*( 22) C 5 0.00000 11.43324 146. RY*( 1) N 6 0.00228 1.35929 147. RY*( 2) N 6 0.00208 0.51924 148. RY*( 3) N 6 0.00130 1.84354 149. RY*( 4) N 6 0.00091 1.25236 150. RY*( 5) N 6 0.00044 1.30837 151. RY*( 6) N 6 0.00042 2.29513 152. RY*( 7) N 6 0.00025 1.42967 153. RY*( 8) N 6 0.00011 1.48660 154. RY*( 9) N 6 0.00008 1.50323 155. RY*( 10) N 6 0.00006 2.14210 156. RY*( 11) N 6 0.00006 4.00471 157. RY*( 12) N 6 0.00002 1.94431 158. RY*( 13) N 6 0.00000 2.27600 159. RY*( 14) N 6 0.00000 34.83292 160. RY*( 15) N 6 0.00000 3.08084 161. RY*( 16) N 6 0.00000 4.46681 162. RY*( 17) N 6 0.00000 0.56794 163. RY*( 18) N 6 0.00000 3.91906 164. RY*( 19) N 6 0.00001 4.58024 165. RY*( 20) N 6 0.00001 4.44515 166. RY*( 21) N 6 0.00000 3.77252 167. RY*( 22) N 6 0.00000 4.87887 168. RY*( 1) C 7 0.00722 1.13816 169. RY*( 2) C 7 0.00372 1.26660 170. RY*( 3) C 7 0.00201 0.57541 171. RY*( 4) C 7 0.00135 0.91737 172. RY*( 5) C 7 0.00120 2.14180 173. RY*( 6) C 7 0.00075 1.47291 174. RY*( 7) C 7 0.00024 1.59578 175. RY*( 8) C 7 0.00009 3.70155 176. RY*( 9) C 7 0.00004 2.44356 177. RY*( 10) C 7 0.00004 2.32283 178. RY*( 11) C 7 0.00001 0.26895 179. RY*( 12) C 7 0.00001 2.07586 180. RY*( 13) C 7 0.00002 1.28080 181. RY*( 14) C 7 0.00000 17.53426 182. RY*( 15) C 7 0.00000 2.76341 183. RY*( 16) C 7 0.00001 2.53314 184. RY*( 17) C 7 0.00001 1.63109 185. RY*( 18) C 7 0.00000 2.72516 186. RY*( 19) C 7 0.00000 2.75388 187. RY*( 20) C 7 0.00001 3.07167 188. RY*( 21) C 7 0.00000 2.76979 189. RY*( 22) C 7 0.00000 3.50097 190. RY*( 1) N 8 0.00308 0.95365 191. RY*( 2) N 8 0.00141 1.23663 192. RY*( 3) N 8 0.00093 0.67651 193. RY*( 4) N 8 0.00086 1.78283 194. RY*( 5) N 8 0.00024 2.23027 195. RY*( 6) N 8 0.00019 4.06854 196. RY*( 7) N 8 0.00018 2.32538 197. RY*( 8) N 8 0.00012 1.83479 198. RY*( 9) N 8 0.00012 1.49817 199. RY*( 10) N 8 0.00008 1.49675 200. RY*( 11) N 8 0.00003 3.50610 201. RY*( 12) N 8 0.00003 1.16375 202. RY*( 13) N 8 0.00000 1.22243 203. RY*( 14) N 8 0.00001 4.55929 204. RY*( 15) N 8 0.00001 1.79709 205. RY*( 16) N 8 0.00001 4.27641 206. RY*( 17) N 8 0.00000 35.22721 207. RY*( 18) N 8 0.00000 4.74917 208. RY*( 19) N 8 0.00001 0.94752 209. RY*( 20) N 8 0.00001 4.57527 210. RY*( 21) N 8 0.00000 3.85800 211. RY*( 22) N 8 0.00000 4.92480 212. RY*( 1) H 9 0.00028 1.00828 213. RY*( 2) H 9 0.00016 1.89404 214. RY*( 3) H 9 0.00016 1.87314 215. RY*( 4) H 9 0.00004 2.56957 216. RY*( 5) H 9 0.00003 2.56511 217. RY*( 1) H 10 0.00072 1.51478 218. RY*( 2) H 10 0.00069 1.92859 219. RY*( 3) H 10 0.00039 1.92196 220. RY*( 4) H 10 0.00013 2.53288 221. RY*( 5) H 10 0.00002 2.70395 222. RY*( 1) N 11 0.00492 0.89589 223. RY*( 2) N 11 0.00143 1.46643 224. RY*( 3) N 11 0.00073 1.69151 225. RY*( 4) N 11 0.00049 1.00934 226. RY*( 5) N 11 0.00029 1.55240 227. RY*( 6) N 11 0.00024 2.63510 228. RY*( 7) N 11 0.00020 1.48231 229. RY*( 8) N 11 0.00015 1.69911 230. RY*( 9) N 11 0.00007 2.19215 231. RY*( 10) N 11 0.00007 2.87416 232. RY*( 11) N 11 0.00006 3.70425 233. RY*( 12) N 11 0.00003 2.42430 234. RY*( 13) N 11 0.00002 1.69460 235. RY*( 14) N 11 0.00000 4.62320 236. RY*( 15) N 11 0.00001 4.09915 237. RY*( 16) N 11 0.00000 35.16127 238. RY*( 17) N 11 0.00000 1.00983 239. RY*( 18) N 11 0.00000 4.67535 240. RY*( 19) N 11 0.00000 3.73568 241. RY*( 20) N 11 0.00001 4.10618 242. RY*( 21) N 11 0.00001 1.15183 243. RY*( 22) N 11 0.00000 4.91484 244. RY*( 1) F 12 0.00359 0.82827 245. RY*( 2) F 12 0.00217 0.79518 246. RY*( 3) F 12 0.00088 0.89650 247. RY*( 4) F 12 0.00031 0.49978 248. RY*( 5) F 12 0.00010 2.03407 249. RY*( 6) F 12 0.00002 3.74315 250. RY*( 7) F 12 0.00001 1.38076 251. RY*( 8) F 12 0.00001 1.76261 252. RY*( 9) F 12 0.00002 3.23787 253. RY*( 10) F 12 0.00000 5.66036 254. RY*( 11) F 12 0.00000 2.01791 255. RY*( 12) F 12 0.00000 6.21961 256. RY*( 13) F 12 0.00000 66.47231 257. RY*( 14) F 12 0.00000 9.10311 258. RY*( 15) F 12 0.00001 2.22467 259. RY*( 16) F 12 0.00000 9.00513 260. RY*( 17) F 12 0.00001 2.22598 261. RY*( 18) F 12 0.00000 8.93818 262. RY*( 19) F 12 0.00000 5.75498 263. RY*( 20) F 12 0.00000 9.12769 264. RY*( 21) F 12 0.00001 2.30367 265. RY*( 22) F 12 0.00000 9.10715 266. RY*( 1) H 13 0.00036 0.71667 267. RY*( 2) H 13 0.00013 2.33090 268. RY*( 3) H 13 0.00013 1.86165 269. RY*( 4) H 13 0.00005 2.77325 270. RY*( 5) H 13 0.00005 2.51087 271. BD*( 1) C 1 - N 2 0.02876 0.48900 272. BD*( 1) C 1 - N 11 0.02720 0.50916 273. BD*( 2) C 1 - N 11 0.34062 -0.02537 276(v),280(v),38(g),287(r) 274. BD*( 1) C 1 - H 13 0.02979 0.38909 275. BD*( 1) N 2 - C 3 0.02627 0.53237 276. BD*( 2) N 2 - C 3 0.39560 -0.02719 273(v),280(v),287(r),61(g) 83(g),86(g) 277. BD*( 1) C 3 - C 4 0.04654 0.50971 278. BD*( 1) C 3 - F 12 0.06446 0.25872 279. BD*( 1) C 4 - C 5 0.04861 0.49488 280. BD*( 2) C 4 - C 5 0.45864 -0.01703 273(v),276(v),287(v),107(g) 130(g),147(v),225(v),192(v) 281. BD*( 1) C 4 - N 8 0.02098 0.43733 282. BD*( 1) C 5 - N 6 0.03884 0.40695 283. BD*( 1) C 5 - N 11 0.02125 0.50368 284. BD*( 1) N 6 - C 7 0.03293 0.39032 285. BD*( 1) N 6 - H 10 0.01692 0.35912 286. BD*( 1) C 7 - N 8 0.00687 0.53869 287. BD*( 2) C 7 - N 8 0.29708 -0.02802 280(v),276(r),170(g),273(r) 192(g) 288. BD*( 1) C 7 - H 9 0.02202 0.36573 ------------------------------- Total Lewis 67.93206 ( 97.0458%) Valence non-Lewis 1.92339 ( 2.7477%) Rydberg non-Lewis 0.14455 ( 0.2065%) ------------------------------- Total unit 1 70.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-8\SP\RB3LYP\6-311+G(2d,p)\C5H3F1N4\ESSELMAN\02-Feb- 2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C5H3N4F 6-fluoro-9H-purine\\0,1\C\N,1,1.345495809\C,2,1.308123213,1,118.121827 4\C,3,1.391849515,2,121.8814736,1,0.,0\C,4,1.405804815,3,113.7648666,2 ,0.,0\N,5,1.37181044,4,104.6342776,3,180.,0\C,6,1.378678527,5,106.5239 214,4,0.,0\N,7,1.30417497,6,113.7154976,5,0.,0\H,7,1.079702283,6,121.3 632565,5,180.,0\H,6,1.008167833,5,126.0125586,4,180.,0\N,5,1.329356649 ,4,126.5739263,3,0.,0\F,3,1.330113839,4,120.7014567,5,180.,0\H,1,1.083 635375,2,115.9788042,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A'\HF= -511.3433939\RMSD=7.464e-09\Dipole=1.1294629,0.,-1.5487867\Quadrupole= 3.5238473,-0.841162,-2.6826853,0.,-4.5663996,0.\PG=CS [SG(C5H3F1N4)]\\ @ The archive entry for this job was punched. EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 10 minutes 27.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 39.9 seconds. File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Mon Feb 2 17:22:18 2026.