Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/127634/Gau-117807.inp" -scrdir="/scratch/webmo-1704971/127634/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 117808. 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 5-Apr-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------- C7H5ON benzonitrile oxide ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0. -1.20487 -0.69712 C 0. -2.40975 0. C 0. -2.41678 1.38719 C 0. -1.20487 2.09418 C 0. 0.00703 1.38719 H 0. 0.94227 1.93209 C 0. -1.20487 3.51985 N 0. -1.20487 4.67862 O 0. -1.20487 5.89231 H 0. -3.35201 1.93209 H 0. -3.34933 -0.5389 H 0. -1.20487 -1.78022 H 0. 0.93959 -0.5389 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 -1.204873 -0.697116 3 6 0 0.000000 -2.409746 0.000000 4 6 0 0.000000 -2.416776 1.387193 5 6 0 0.000000 -1.204873 2.094177 6 6 0 0.000000 0.007030 1.387193 7 1 0 0.000000 0.942268 1.932087 8 6 0 0.000000 -1.204873 3.519854 9 7 0 0.000000 -1.204873 4.678622 10 8 0 0.000000 -1.204873 5.892314 11 1 0 0.000000 -3.352014 1.932087 12 1 0 0.000000 -3.349335 -0.538895 13 1 0 0.000000 -1.204873 -1.780224 14 1 0 0.000000 0.939589 -0.538895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392009 0.000000 3 C 2.409746 1.392009 0.000000 4 C 2.786595 2.411027 1.387211 0.000000 5 C 2.416050 2.791293 2.416050 1.403045 0.000000 6 C 1.387211 2.411027 2.786595 2.423806 1.403045 7 H 2.149611 3.394543 3.868974 3.402953 2.153250 8 C 3.720362 4.216970 3.720362 2.452948 1.425677 9 N 4.831275 5.375738 4.831275 3.507451 2.584445 10 O 6.014240 6.589430 6.014240 4.665279 3.798137 11 H 3.868974 3.394543 2.149611 1.082395 2.153250 12 H 3.392411 2.150291 1.083160 2.139972 3.395848 13 H 2.149632 1.083108 2.149632 3.391348 3.874401 14 H 1.083160 2.150291 3.392411 3.869755 3.395848 6 7 8 9 10 6 C 0.000000 7 H 1.082395 0.000000 8 C 2.452948 2.670434 0.000000 9 N 3.507451 3.486211 1.158768 0.000000 10 O 4.665279 4.504843 2.372460 1.213692 0.000000 11 H 3.402953 4.294282 2.670434 3.486211 4.504843 12 H 3.869755 4.952132 4.590442 5.641028 6.779319 13 H 3.391348 4.288527 5.300078 6.458846 7.672538 14 H 2.139972 2.470983 4.590442 5.641028 6.779319 11 12 13 14 11 H 0.000000 12 H 2.470983 0.000000 13 H 4.288527 2.477825 0.000000 14 H 4.952132 4.288924 2.477825 0.000000 Stoichiometry C7H5NO Framework group C2V[C2(HCCCNO),SGV(C4H4)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.204873 -2.049078 2 6 0 0.000000 0.000000 -2.746194 3 6 0 -0.000000 -1.204873 -2.049078 4 6 0 0.000000 -1.211903 -0.661885 5 6 0 0.000000 -0.000000 0.045099 6 6 0 0.000000 1.211903 -0.661885 7 1 0 0.000000 2.147141 -0.116991 8 6 0 0.000000 -0.000000 1.470776 9 7 0 0.000000 -0.000000 2.629544 10 8 0 0.000000 -0.000000 3.843236 11 1 0 -0.000000 -2.147141 -0.116991 12 1 0 0.000000 -2.144462 -2.587973 13 1 0 0.000000 0.000000 -3.829302 14 1 0 0.000000 2.144462 -2.587973 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7006900 0.8588405 0.7463924 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 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 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.6293480000D+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 **** 10 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 11 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 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 131 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 49 symmetry adapted cartesian basis functions of B1 symmetry. There are 83 symmetry adapted cartesian basis functions of B2 symmetry. There are 117 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 49 symmetry adapted basis functions of B1 symmetry. There are 79 symmetry adapted basis functions of B2 symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 368.7774629645 Hartrees. NAtoms= 14 NActive= 14 NUniq= 10 SFac= 1.96D+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= 273 RedAO= T EigKep= 2.84D-06 NBF= 117 28 49 79 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 117 28 49 79 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (B1) (A2) (B2) (B1) Virtual (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B1) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. 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) = -399.760837766 A.U. after 14 cycles NFock= 14 Conv=0.15D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.15795 -14.46051 -10.23642 -10.23566 -10.20504 Alpha occ. eigenvalues -- -10.20502 -10.20056 -10.20006 -10.19973 -1.15134 Alpha occ. eigenvalues -- -0.92663 -0.88894 -0.79440 -0.77879 -0.66358 Alpha occ. eigenvalues -- -0.63813 -0.57586 -0.53189 -0.51096 -0.50073 Alpha occ. eigenvalues -- -0.49099 -0.47361 -0.46549 -0.45249 -0.40485 Alpha occ. eigenvalues -- -0.38913 -0.37786 -0.31801 -0.28537 -0.27016 Alpha occ. eigenvalues -- -0.24728 Alpha virt. eigenvalues -- -0.06384 -0.04014 -0.00996 0.01049 0.01161 Alpha virt. eigenvalues -- 0.01476 0.03273 0.03365 0.04746 0.04824 Alpha virt. eigenvalues -- 0.05867 0.06577 0.07418 0.07717 0.07746 Alpha virt. eigenvalues -- 0.08522 0.11723 0.12000 0.12690 0.12738 Alpha virt. eigenvalues -- 0.13125 0.13755 0.14026 0.14668 0.15858 Alpha virt. eigenvalues -- 0.16196 0.16254 0.17858 0.18437 0.18779 Alpha virt. eigenvalues -- 0.19343 0.19352 0.20455 0.21477 0.22074 Alpha virt. eigenvalues -- 0.22304 0.23197 0.23469 0.23640 0.25589 Alpha virt. eigenvalues -- 0.27242 0.27748 0.28955 0.29351 0.29502 Alpha virt. eigenvalues -- 0.30033 0.30304 0.31495 0.32126 0.35889 Alpha virt. eigenvalues -- 0.36393 0.44245 0.45108 0.47466 0.47925 Alpha virt. eigenvalues -- 0.49675 0.50081 0.50310 0.50891 0.51564 Alpha virt. eigenvalues -- 0.52557 0.54347 0.54667 0.56097 0.56511 Alpha virt. eigenvalues -- 0.58974 0.59141 0.59963 0.61879 0.62426 Alpha virt. eigenvalues -- 0.64717 0.64877 0.65871 0.67954 0.68357 Alpha virt. eigenvalues -- 0.68428 0.68955 0.72226 0.73717 0.74118 Alpha virt. eigenvalues -- 0.75963 0.77222 0.77286 0.78414 0.79319 Alpha virt. eigenvalues -- 0.79633 0.81973 0.82100 0.83262 0.84277 Alpha virt. eigenvalues -- 0.84328 0.87120 0.88571 0.90169 0.90314 Alpha virt. eigenvalues -- 0.99192 0.99710 1.03296 1.04515 1.07638 Alpha virt. eigenvalues -- 1.09022 1.09472 1.10007 1.12409 1.13080 Alpha virt. eigenvalues -- 1.14492 1.18373 1.20940 1.21091 1.21700 Alpha virt. eigenvalues -- 1.22513 1.25779 1.28459 1.30113 1.31558 Alpha virt. eigenvalues -- 1.31682 1.34500 1.34896 1.37039 1.38449 Alpha virt. eigenvalues -- 1.45836 1.48064 1.51394 1.52185 1.53673 Alpha virt. eigenvalues -- 1.56473 1.57105 1.58330 1.61961 1.64995 Alpha virt. eigenvalues -- 1.67009 1.67092 1.72552 1.74158 1.75831 Alpha virt. eigenvalues -- 1.76553 1.89423 1.92755 1.93563 1.97802 Alpha virt. eigenvalues -- 2.10617 2.16310 2.17984 2.21338 2.30165 Alpha virt. eigenvalues -- 2.30219 2.32920 2.36548 2.47605 2.55695 Alpha virt. eigenvalues -- 2.59942 2.62789 2.64076 2.65234 2.71836 Alpha virt. eigenvalues -- 2.72195 2.73872 2.75556 2.78622 2.81691 Alpha virt. eigenvalues -- 2.81804 2.84395 2.85528 2.88777 2.93434 Alpha virt. eigenvalues -- 2.93817 3.03078 3.03530 3.08950 3.09625 Alpha virt. eigenvalues -- 3.09629 3.13078 3.18875 3.19528 3.23994 Alpha virt. eigenvalues -- 3.24473 3.25101 3.26685 3.27366 3.27622 Alpha virt. eigenvalues -- 3.30973 3.33714 3.35543 3.39683 3.41112 Alpha virt. eigenvalues -- 3.44645 3.47807 3.49785 3.55125 3.55936 Alpha virt. eigenvalues -- 3.57418 3.57815 3.57924 3.59973 3.61291 Alpha virt. eigenvalues -- 3.62952 3.69720 3.72132 3.72747 3.72971 Alpha virt. eigenvalues -- 3.80377 3.84138 3.84215 3.89773 3.89900 Alpha virt. eigenvalues -- 3.93382 3.94190 3.95826 3.98291 3.98907 Alpha virt. eigenvalues -- 4.07761 4.15470 4.23488 4.50869 4.52239 Alpha virt. eigenvalues -- 4.61642 4.70491 4.72046 4.77307 4.78971 Alpha virt. eigenvalues -- 5.00759 5.03269 5.05228 5.26088 5.27072 Alpha virt. eigenvalues -- 5.39105 5.64386 6.36329 6.72755 6.72928 Alpha virt. eigenvalues -- 6.99217 7.00318 7.29408 23.65685 23.98693 Alpha virt. eigenvalues -- 23.99659 24.08208 24.09859 24.11185 24.39209 Alpha virt. eigenvalues -- 35.80922 50.08152 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -19.15795 -14.46051 -10.23642 -10.23566 -10.20504 1 1 C 1S 0.00000 -0.00001 -0.00007 -0.00007 -0.02495 2 2S -0.00001 0.00004 0.00000 0.00002 -0.02046 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00002 -0.00001 -0.00013 -0.00008 -0.00008 5 2PZ -0.00001 0.00001 0.00012 0.00017 -0.00044 6 3S 0.00014 -0.00058 -0.00051 -0.00084 -0.00287 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00014 0.00000 0.00082 0.00062 0.00079 9 3PZ 0.00008 -0.00019 -0.00083 -0.00149 0.00101 10 4S -0.00271 0.00388 0.00704 -0.00095 -0.00636 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00064 -0.00186 -0.00191 0.00096 0.00376 13 4PZ -0.00092 0.00202 0.00032 -0.00290 -0.00010 14 5S -0.01397 0.01602 0.02545 0.01124 0.01855 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00206 -0.00232 0.00048 0.00036 -0.00514 17 5PZ -0.00158 0.00261 0.00676 0.00286 -0.00391 18 6D 0 0.00003 -0.00005 -0.00014 -0.00015 0.00003 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 -0.00001 0.00002 0.00001 -0.00005 -0.00012 21 6D+2 -0.00001 -0.00001 0.00004 0.00005 0.00007 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00023 0.00050 0.00061 -0.00056 0.00260 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 -0.00031 0.00010 0.00255 0.00148 -0.00012 26 7D+2 0.00009 0.00007 -0.00037 -0.00104 0.00102 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 C 1S 0.00000 0.00000 -0.00010 -0.00021 0.00000 29 2S -0.00001 0.00000 -0.00002 -0.00004 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 -0.00027 32 2PZ -0.00001 0.00001 0.00002 0.00008 0.00000 33 3S 0.00003 0.00007 -0.00078 -0.00130 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00164 36 3PZ 0.00006 -0.00003 -0.00043 -0.00082 0.00000 37 4S 0.00213 -0.00298 -0.00925 -0.00291 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00349 40 4PZ 0.00114 -0.00123 -0.00316 0.00065 0.00000 41 5S 0.01043 -0.00997 -0.00104 0.00963 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 -0.00949 44 5PZ 0.00180 -0.00188 -0.00167 0.00227 0.00000 45 6D 0 -0.00001 -0.00001 0.00002 0.00005 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00001 48 6D+2 0.00001 -0.00001 -0.00002 0.00004 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00014 0.00033 0.00142 0.00018 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00302 53 7D+2 -0.00023 0.00029 0.00132 0.00052 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 C 1S 0.00000 -0.00001 -0.00007 -0.00007 0.02495 56 2S -0.00001 0.00004 0.00000 0.00002 0.02046 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.00002 0.00001 0.00013 0.00008 -0.00008 59 2PZ -0.00001 0.00001 0.00012 0.00017 0.00044 60 3S 0.00014 -0.00058 -0.00051 -0.00084 0.00287 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00014 -0.00000 -0.00082 -0.00062 0.00079 63 3PZ 0.00008 -0.00019 -0.00083 -0.00149 -0.00101 64 4S -0.00271 0.00388 0.00704 -0.00095 0.00636 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PY -0.00064 0.00186 0.00191 -0.00096 0.00376 67 4PZ -0.00092 0.00202 0.00032 -0.00290 0.00010 68 5S -0.01397 0.01602 0.02545 0.01124 -0.01855 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY -0.00206 0.00232 -0.00048 -0.00036 -0.00514 71 5PZ -0.00158 0.00261 0.00676 0.00286 0.00391 72 6D 0 0.00003 -0.00005 -0.00014 -0.00015 -0.00003 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00001 -0.00002 -0.00001 0.00005 -0.00012 75 6D+2 -0.00001 -0.00001 0.00004 0.00005 -0.00007 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 -0.00023 0.00050 0.00061 -0.00056 -0.00260 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00031 -0.00010 -0.00255 -0.00148 -0.00012 80 7D+2 0.00009 0.00007 -0.00037 -0.00104 -0.00102 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 4 C 1S 0.00000 -0.00001 0.00124 0.00468 0.39724 83 2S -0.00002 0.00003 0.00111 0.00387 0.32674 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY -0.00002 -0.00004 0.00023 0.00051 -0.00025 86 2PZ -0.00004 -0.00000 0.00032 0.00038 0.00010 87 3S 0.00020 -0.00064 -0.00096 0.00096 0.01764 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00020 0.00010 -0.00143 -0.00164 0.00293 90 3PZ 0.00018 0.00006 -0.00157 -0.00143 -0.00023 91 4S 0.00102 0.00042 -0.00069 -0.00126 -0.01156 92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 4PY -0.00021 0.00180 0.00097 -0.00261 -0.00240 94 4PZ -0.00054 0.00056 -0.00115 -0.00331 0.00132 95 5S 0.01827 -0.01346 -0.04701 -0.02892 0.02715 96 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 97 5PY 0.00307 -0.00114 -0.00389 -0.00442 0.00807 98 5PZ -0.00189 0.00067 0.00661 0.00530 0.00396 99 6D 0 -0.00001 -0.00007 -0.00001 -0.00003 0.00043 100 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 101 6D-1 0.00000 0.00002 0.00001 -0.00006 0.00017 102 6D+2 -0.00003 0.00003 0.00009 0.00002 -0.00074 103 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D 0 0.00037 0.00006 -0.00119 0.00145 -0.00271 105 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 7D-1 0.00080 -0.00010 -0.00543 -0.00367 0.00013 107 7D+2 0.00027 -0.00055 -0.00123 0.00153 -0.00058 108 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 5 C 1S 0.00002 0.00002 0.16341 0.53868 0.00000 110 2S -0.00010 -0.00011 0.13444 0.44294 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00000 0.00000 -0.00104 113 2PZ -0.00022 -0.00025 0.00087 0.00050 0.00000 114 3S 0.00040 0.00099 0.00690 0.02450 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00000 0.00000 0.00000 0.00000 0.00357 117 3PZ 0.00172 0.00264 -0.00303 0.00105 0.00000 118 4S 0.00479 0.03288 0.01956 -0.02323 0.00000 119 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4PY 0.00000 0.00000 0.00000 0.00000 -0.00437 121 4PZ 0.00037 0.02270 0.01321 -0.01456 0.00000 122 5S 0.00077 0.04645 0.02881 0.17601 0.00000 123 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 5PY 0.00000 0.00000 0.00000 0.00000 0.01199 125 5PZ 0.00625 0.01691 -0.01227 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0.16938 31 2PY 0.24489 32 2PZ 0.23796 33 3S 0.78060 34 3PX 0.41601 35 3PY 0.53328 36 3PZ 0.51224 37 4S 0.37171 38 4PX 0.33875 39 4PY 0.15656 40 4PZ 0.21111 41 5S -0.02531 42 5PX 0.01828 43 5PY -0.01649 44 5PZ 0.01116 45 6D 0 0.00409 46 6D+1 0.00074 47 6D-1 0.00566 48 6D+2 0.00302 49 6D-2 0.00182 50 7D 0 0.01664 51 7D+1 0.00513 52 7D-1 0.01251 53 7D+2 0.01053 54 7D-2 0.02543 55 3 C 1S 1.10326 56 2S 0.88519 57 2PX 0.17065 58 2PY 0.23992 59 2PZ 0.24291 60 3S 0.77903 61 3PX 0.41972 62 3PY 0.51820 63 3PZ 0.52642 64 4S 0.37336 65 4PX 0.34028 66 4PY 0.19842 67 4PZ 0.17025 68 5S 0.06877 69 5PX 0.02447 70 5PY 0.00345 71 5PZ -0.01046 72 6D 0 0.00491 73 6D+1 0.00163 74 6D-1 0.00542 75 6D+2 0.00245 76 6D-2 0.00100 77 7D 0 0.01362 78 7D+1 0.02078 79 7D-1 0.01957 80 7D+2 0.00585 81 7D-2 0.01026 82 4 C 1S 1.10329 83 2S 0.88504 84 2PX 0.17244 85 2PY 0.23505 86 2PZ 0.24453 87 3S 0.78030 88 3PX 0.41977 89 3PY 0.51134 90 3PZ 0.52956 91 4S 0.40771 92 4PX 0.34572 93 4PY 0.23538 94 4PZ 0.17197 95 5S 0.07726 96 5PX 0.02188 97 5PY 0.03839 98 5PZ -0.04612 99 6D 0 0.00458 100 6D+1 0.00163 101 6D-1 0.00561 102 6D+2 0.00231 103 6D-2 0.00096 104 7D 0 0.01311 105 7D+1 0.02191 106 7D-1 0.02394 107 7D+2 0.00632 108 7D-2 0.01047 109 5 C 1S 1.10328 110 2S 0.88493 111 2PX 0.18752 112 2PY 0.24906 113 2PZ 0.21272 114 3S 0.77177 115 3PX 0.45619 116 3PY 0.54972 117 3PZ 0.49912 118 4S 0.31199 119 4PX 0.29851 120 4PY 0.09155 121 4PZ 0.01329 122 5S -0.95631 123 5PX -0.03624 124 5PY 0.01227 125 5PZ -0.21302 126 6D 0 0.00584 127 6D+1 0.00170 128 6D-1 0.00620 129 6D+2 0.00298 130 6D-2 0.00189 131 7D 0 0.03223 132 7D+1 0.02596 133 7D-1 0.04494 134 7D+2 0.01275 135 7D-2 0.02936 136 6 C 1S 1.10329 137 2S 0.88504 138 2PX 0.17244 139 2PY 0.23505 140 2PZ 0.24453 141 3S 0.78030 142 3PX 0.41977 143 3PY 0.51134 144 3PZ 0.52956 145 4S 0.40771 146 4PX 0.34572 147 4PY 0.23538 148 4PZ 0.17197 149 5S 0.07726 150 5PX 0.02188 151 5PY 0.03839 152 5PZ -0.04612 153 6D 0 0.00458 154 6D+1 0.00163 155 6D-1 0.00561 156 6D+2 0.00231 157 6D-2 0.00096 158 7D 0 0.01311 159 7D+1 0.02191 160 7D-1 0.02394 161 7D+2 0.00632 162 7D-2 0.01047 163 7 H 1S 0.27988 164 2S 0.51975 165 3S 0.07123 166 4PX 0.00602 167 4PY 0.01456 168 4PZ 0.00720 169 8 C 1S 1.10314 170 2S 0.88417 171 2PX 0.21152 172 2PY 0.21369 173 2PZ 0.25957 174 3S 0.76379 175 3PX 0.46165 176 3PY 0.45616 177 3PZ 0.50665 178 4S 0.41495 179 4PX 0.29161 180 4PY 0.28988 181 4PZ 0.09364 182 5S 0.86727 183 5PX 0.05598 184 5PY 0.06305 185 5PZ 0.01606 186 6D 0 0.00950 187 6D+1 0.00669 188 6D-1 0.00606 189 6D+2 0.00001 190 6D-2 0.00001 191 7D 0 0.02107 192 7D+1 0.06758 193 7D-1 0.06103 194 7D+2 0.00064 195 7D-2 0.00006 196 9 N 1S 1.09460 197 2S 0.89579 198 2PX 0.26522 199 2PY 0.26012 200 2PZ 0.28088 201 3S 0.87439 202 3PX 0.58442 203 3PY 0.57174 204 3PZ 0.58408 205 4S 0.41577 206 4PX 0.36052 207 4PY 0.34221 208 4PZ -0.01068 209 5S 0.14261 210 5PX -0.00474 211 5PY 0.00184 212 5PZ 0.05482 213 6D 0 0.00466 214 6D+1 0.00575 215 6D-1 0.00599 216 6D+2 0.00000 217 6D-2 -0.00000 218 7D 0 0.00603 219 7D+1 0.09217 220 7D-1 0.09286 221 7D+2 -0.00000 222 7D-2 0.00001 223 10 O 1S 1.08405 224 2S 0.90874 225 2PX 0.35568 226 2PY 0.35980 227 2PZ 0.23700 228 3S 1.02921 229 3PX 0.71628 230 3PY 0.72302 231 3PZ 0.52220 232 4S 0.94656 233 4PX 0.54291 234 4PY 0.55034 235 4PZ 0.25912 236 5S -0.27377 237 5PX 0.03441 238 5PY 0.02610 239 5PZ 0.01082 240 6D 0 0.00258 241 6D+1 0.00078 242 6D-1 0.00078 243 6D+2 0.00000 244 6D-2 0.00000 245 7D 0 0.01243 246 7D+1 0.01351 247 7D-1 0.01286 248 7D+2 0.00000 249 7D-2 -0.00000 250 11 H 1S 0.27988 251 2S 0.51975 252 3S 0.07123 253 4PX 0.00602 254 4PY 0.01456 255 4PZ 0.00720 256 12 H 1S 0.28038 257 2S 0.52393 258 3S 0.07422 259 4PX 0.00614 260 4PY 0.01447 261 4PZ 0.00699 262 13 H 1S 0.28044 263 2S 0.52359 264 3S 0.07509 265 4PX 0.00611 266 4PY 0.00340 267 4PZ 0.01808 268 14 H 1S 0.28038 269 2S 0.52393 270 3S 0.07422 271 4PX 0.00614 272 4PY 0.01447 273 4PZ 0.00699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.561500 0.292931 0.249563 -0.097127 0.341981 -0.395047 2 C 0.292931 5.046310 0.292931 0.153449 -0.218020 0.153449 3 C 0.249563 0.292931 5.561500 -0.395047 0.341981 -0.097127 4 C -0.097127 0.153449 -0.395047 7.032561 -0.161841 -0.886067 5 C 0.341981 -0.218020 0.341981 -0.161841 6.064124 -0.161841 6 C -0.395047 0.153449 -0.097127 -0.886067 -0.161841 7.032561 7 H -0.055690 0.027726 -0.008667 0.016768 -0.084941 0.448919 8 C -0.104105 -0.040066 -0.104105 0.136162 -1.457526 0.136162 9 N -0.020728 0.007264 -0.020728 -0.003607 -0.013727 -0.003607 10 O -0.005016 0.001070 -0.005016 0.016432 -0.006643 0.016432 11 H -0.008667 0.027726 -0.055690 0.448919 -0.084941 0.016768 12 H 0.027730 -0.073387 0.423247 -0.044234 0.021320 -0.016101 13 H -0.071245 0.436177 -0.071245 0.024091 -0.001038 0.024091 14 H 0.423247 -0.073387 0.027730 -0.016101 0.021320 -0.044234 7 8 9 10 11 12 1 C -0.055690 -0.104105 -0.020728 -0.005016 -0.008667 0.027730 2 C 0.027726 -0.040066 0.007264 0.001070 0.027726 -0.073387 3 C -0.008667 -0.104105 -0.020728 -0.005016 -0.055690 0.423247 4 C 0.016768 0.136162 -0.003607 0.016432 0.448919 -0.044234 5 C -0.084941 -1.457526 -0.013727 -0.006643 -0.084941 0.021320 6 C 0.448919 0.136162 -0.003607 0.016432 0.016768 -0.016101 7 H 0.558974 0.000099 0.002836 -0.000549 -0.000419 0.000093 8 C 0.000099 8.189725 0.616001 -0.246640 0.000099 0.000927 9 N 0.002836 0.616001 5.757612 0.596966 0.002836 -0.000042 10 O -0.000549 -0.246640 0.596966 7.708945 -0.000549 -0.000001 11 H -0.000419 0.000099 0.002836 -0.000549 0.558974 -0.006121 12 H 0.000093 0.000927 -0.000042 -0.000001 -0.006121 0.578751 13 H -0.000376 -0.002207 0.000029 0.000000 -0.000376 -0.005636 14 H -0.006121 0.000927 -0.000042 -0.000001 0.000093 -0.000406 13 14 1 C -0.071245 0.423247 2 C 0.436177 -0.073387 3 C -0.071245 0.027730 4 C 0.024091 -0.016101 5 C -0.001038 0.021320 6 C 0.024091 -0.044234 7 H -0.000376 -0.006121 8 C -0.002207 0.000927 9 N 0.000029 -0.000042 10 O 0.000000 -0.000001 11 H -0.000376 0.000093 12 H -0.005636 -0.000406 13 H 0.580086 -0.005636 14 H -0.005636 0.578751 Mulliken charges: 1 1 C -0.139328 2 C -0.034174 3 C -0.139328 4 C -0.224360 5 C 1.399792 6 C -0.224360 7 H 0.101348 8 C -1.125453 9 N 0.078938 10 O -0.075432 11 H 0.101348 12 H 0.093861 13 H 0.093286 14 H 0.093861 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045467 2 C 0.059112 3 C -0.045467 4 C -0.123012 5 C 1.399792 6 C -0.123012 8 C -1.125453 9 N 0.078938 10 O -0.075432 Electronic spatial extent (au): = 1413.2774 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -4.6945 Tot= 4.6945 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.3190 YY= -45.2816 ZZ= -62.5608 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2652 YY= 8.7722 ZZ= -8.5070 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -77.7550 XYY= -0.0000 XXY= -0.0000 XXZ= 11.8297 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.4722 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.7423 YYYY= -278.7489 ZZZZ= -1696.3850 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -68.0115 XXZZ= -270.1557 YYZZ= -279.6597 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.687774629645D+02 E-N=-1.668568713896D+03 KE= 3.981672649467D+02 Symmetry A1 KE= 2.980666129773D+02 Symmetry A2 KE= 2.247981961578D+00 Symmetry B1 KE= 1.183650787086D+01 Symmetry B2 KE= 8.601616213689D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.157953 29.127924 2 (A1)--O -14.460505 22.044411 3 (A1)--O -10.236416 15.943009 4 (A1)--O -10.235657 15.952858 5 (B2)--O -10.205042 15.951128 6 (A1)--O -10.205024 15.952369 7 (A1)--O -10.200558 15.949565 8 (B2)--O -10.200057 15.952575 9 (A1)--O -10.199729 15.955989 10 (A1)--O -1.151336 2.685530 11 (A1)--O -0.926633 2.351306 12 (A1)--O -0.888940 1.611849 13 (A1)--O -0.794397 1.668791 14 (B2)--O -0.778790 1.618342 15 (A1)--O -0.663576 1.620253 16 (B2)--O -0.638132 1.470359 17 (A1)--O -0.575862 1.289480 18 (A1)--O -0.531894 2.534607 19 (A1)--O -0.510963 1.544116 20 (B2)--O -0.500732 1.541850 21 (B1)--O -0.490987 1.687162 22 (B2)--O -0.473614 1.701424 23 (A1)--O -0.465488 1.318579 24 (B2)--O -0.452493 1.240721 25 (B1)--O -0.404847 1.019890 26 (A1)--O -0.389126 1.482671 27 (B2)--O -0.377855 1.418580 28 (B1)--O -0.318008 1.369849 29 (A2)--O -0.285371 1.123991 30 (B2)--O -0.270161 2.113103 31 (B1)--O -0.247278 1.841353 32 (B1)--V -0.063838 1.567498 33 (A2)--V -0.040136 1.250322 34 (A1)--V -0.009959 0.326434 35 (A1)--V 0.010494 0.271915 36 (B2)--V 0.011613 0.846122 37 (B2)--V 0.014760 1.155744 38 (B1)--V 0.032726 0.452023 39 (A1)--V 0.033651 0.305342 40 (A1)--V 0.047459 0.268157 41 (B2)--V 0.048239 0.684311 42 (B1)--V 0.058670 1.287489 43 (A1)--V 0.065771 0.484064 44 (B1)--V 0.074175 0.511530 45 (A2)--V 0.077166 0.262353 46 (B2)--V 0.077461 0.274957 47 (A1)--V 0.085222 0.523466 48 (A1)--V 0.117225 0.517454 49 (B1)--V 0.120003 0.376427 50 (B2)--V 0.126905 0.308912 51 (A2)--V 0.127382 0.407948 52 (B2)--V 0.131245 0.362228 53 (B1)--V 0.137546 1.133197 54 (A1)--V 0.140260 0.744615 55 (B1)--V 0.146678 0.396098 56 (A1)--V 0.158584 1.172581 57 (A1)--V 0.161957 0.557392 58 (B2)--V 0.162543 0.539383 59 (A1)--V 0.178581 0.685313 60 (A1)--V 0.184369 1.041242 61 (B1)--V 0.187794 1.083801 62 (B2)--V 0.193426 0.655452 63 (A1)--V 0.193515 0.658763 64 (B2)--V 0.204547 0.349561 65 (A1)--V 0.214770 0.868882 66 (B2)--V 0.220738 0.788310 67 (A1)--V 0.223037 0.688028 68 (B2)--V 0.231967 0.571531 69 (A1)--V 0.234693 0.575639 70 (B1)--V 0.236403 0.544479 71 (B2)--V 0.255892 0.453215 72 (A1)--V 0.272423 0.585719 73 (A1)--V 0.277479 0.835464 74 (B1)--V 0.289548 0.536223 75 (A1)--V 0.293512 1.729452 76 (B2)--V 0.295023 1.148996 77 (A1)--V 0.300335 1.243832 78 (B2)--V 0.303039 0.722780 79 (A1)--V 0.314947 1.519922 80 (B2)--V 0.321259 0.892170 81 (A1)--V 0.358895 1.245604 82 (B2)--V 0.363933 1.706098 83 (A1)--V 0.442445 1.502047 84 (B1)--V 0.451076 1.108340 85 (A1)--V 0.474659 1.866148 86 (B2)--V 0.479249 1.229467 87 (B2)--V 0.496749 1.486454 88 (A1)--V 0.500807 1.553035 89 (B2)--V 0.503098 1.438072 90 (A2)--V 0.508907 1.221729 91 (B1)--V 0.515641 1.381259 92 (A1)--V 0.525569 1.129066 93 (B1)--V 0.543475 1.376408 94 (A2)--V 0.546668 1.192034 95 (A1)--V 0.560971 1.534371 96 (B2)--V 0.565110 1.774606 97 (B1)--V 0.589738 1.466746 98 (A2)--V 0.591413 1.430382 99 (A1)--V 0.599632 1.801526 100 (A1)--V 0.618789 1.558632 101 (B2)--V 0.624258 1.757679 102 (B1)--V 0.647169 1.510836 103 (A1)--V 0.648771 1.528365 104 (A1)--V 0.658713 1.870477 105 (B2)--V 0.679541 1.879924 106 (A2)--V 0.683567 1.286780 107 (A1)--V 0.684276 2.112601 108 (B1)--V 0.689550 1.431604 109 (B2)--V 0.722257 1.703190 110 (A1)--V 0.737169 1.804475 111 (A2)--V 0.741176 1.408099 112 (B2)--V 0.759635 2.122835 113 (B1)--V 0.772224 1.570314 114 (A1)--V 0.772861 1.921359 115 (B2)--V 0.784143 1.988749 116 (A1)--V 0.793193 1.997180 117 (A1)--V 0.796334 1.431190 118 (B2)--V 0.819733 1.606506 119 (A1)--V 0.821000 1.727778 120 (A2)--V 0.832617 1.571355 121 (A1)--V 0.842767 2.385596 122 (B1)--V 0.843283 1.663566 123 (B1)--V 0.871198 1.968979 124 (B2)--V 0.885708 1.546863 125 (A1)--V 0.901691 1.916770 126 (B2)--V 0.903144 1.953793 127 (A1)--V 0.991918 2.054587 128 (B2)--V 0.997100 1.907723 129 (A1)--V 1.032963 2.048716 130 (A2)--V 1.045147 1.667528 131 (B1)--V 1.076384 1.790588 132 (B2)--V 1.090222 1.843061 133 (B1)--V 1.094723 2.389164 134 (A1)--V 1.100071 2.406094 135 (A2)--V 1.124089 1.749277 136 (B2)--V 1.130800 2.292116 137 (A1)--V 1.144921 3.225009 138 (A1)--V 1.183735 2.264857 139 (B1)--V 1.209395 1.903183 140 (B2)--V 1.210906 2.339068 141 (A1)--V 1.217004 2.229124 142 (B1)--V 1.225134 1.954643 143 (A2)--V 1.257789 1.975086 144 (A1)--V 1.284593 2.693658 145 (B2)--V 1.301135 2.400482 146 (B2)--V 1.315580 2.593474 147 (A1)--V 1.316817 2.419182 148 (B1)--V 1.344999 2.195681 149 (A1)--V 1.348957 2.281698 150 (A1)--V 1.370389 2.670230 151 (B2)--V 1.384489 2.594743 152 (A1)--V 1.458359 2.482399 153 (B2)--V 1.480643 2.474522 154 (A1)--V 1.513936 2.979414 155 (B2)--V 1.521845 2.801302 156 (A1)--V 1.536726 2.517473 157 (A1)--V 1.564727 2.866695 158 (A2)--V 1.571049 2.161328 159 (B2)--V 1.583296 2.616297 160 (B1)--V 1.619614 2.555198 161 (A2)--V 1.649948 2.397421 162 (B2)--V 1.670091 2.927193 163 (A1)--V 1.670918 2.693363 164 (B1)--V 1.725519 2.840260 165 (A1)--V 1.741576 3.537410 166 (A2)--V 1.758313 2.611565 167 (A1)--V 1.765533 3.718973 168 (A1)--V 1.894230 3.056872 169 (B2)--V 1.927549 3.168255 170 (B1)--V 1.935629 2.757337 171 (A2)--V 1.978017 2.665645 172 (B2)--V 2.106169 3.296542 173 (A1)--V 2.163101 4.308809 174 (B1)--V 2.179844 3.093207 175 (A1)--V 2.213383 4.279824 176 (B1)--V 2.301655 3.625644 177 (B2)--V 2.302185 4.286950 178 (A1)--V 2.329197 3.853383 179 (B2)--V 2.365482 3.912215 180 (B2)--V 2.476046 3.821377 181 (A1)--V 2.556945 4.205600 182 (A1)--V 2.599421 4.090940 183 (B1)--V 2.627890 6.232806 184 (A1)--V 2.640755 4.019335 185 (B2)--V 2.652338 3.632617 186 (B2)--V 2.718359 4.140131 187 (A1)--V 2.721951 4.254568 188 (B2)--V 2.738717 4.111845 189 (A1)--V 2.755564 4.081735 190 (A1)--V 2.786220 5.123432 191 (A2)--V 2.816905 6.274622 192 (B1)--V 2.818043 6.272692 193 (A2)--V 2.843950 6.265132 194 (B1)--V 2.855283 6.060034 195 (A1)--V 2.887769 5.164576 196 (B2)--V 2.934335 5.245898 197 (B1)--V 2.938173 6.249037 198 (A2)--V 3.030779 4.653647 199 (B2)--V 3.035304 5.863553 200 (A1)--V 3.089496 4.796900 201 (B1)--V 3.096255 6.378810 202 (B2)--V 3.096293 5.813911 203 (B1)--V 3.130781 5.075237 204 (B2)--V 3.188753 5.748511 205 (A1)--V 3.195281 5.155321 206 (A2)--V 3.239944 4.968982 207 (A1)--V 3.244734 5.613845 208 (A1)--V 3.251009 5.015363 209 (B1)--V 3.266847 4.955675 210 (B2)--V 3.273659 5.509830 211 (A2)--V 3.276217 4.917012 212 (A2)--V 3.309726 4.943141 213 (A1)--V 3.337135 5.542493 214 (B1)--V 3.355428 5.117210 215 (B2)--V 3.396827 6.772131 216 (A1)--V 3.411115 6.301405 217 (A1)--V 3.446448 6.606397 218 (B2)--V 3.478071 5.642481 219 (B1)--V 3.497850 5.372477 220 (A2)--V 3.551247 5.308365 221 (B2)--V 3.559361 6.714467 222 (B1)--V 3.574177 5.336384 223 (A1)--V 3.578147 6.076718 224 (A2)--V 3.579237 5.349007 225 (A1)--V 3.599731 6.443792 226 (B2)--V 3.612915 5.647081 227 (B1)--V 3.629520 5.352030 228 (B1)--V 3.697204 5.461182 229 (B2)--V 3.721322 6.211033 230 (A1)--V 3.727469 6.143359 231 (A2)--V 3.729711 5.523569 232 (A1)--V 3.803770 6.038881 233 (B2)--V 3.841375 6.021571 234 (A1)--V 3.842151 6.272814 235 (A1)--V 3.897732 6.548857 236 (B2)--V 3.899003 6.356380 237 (A1)--V 3.933824 6.501316 238 (B2)--V 3.941896 6.327397 239 (A1)--V 3.958264 5.855447 240 (B1)--V 3.982906 8.801763 241 (B2)--V 3.989072 6.455154 242 (A1)--V 4.077608 7.002608 243 (A1)--V 4.154699 6.892359 244 (B2)--V 4.234880 7.808005 245 (A1)--V 4.508693 7.193298 246 (B2)--V 4.522385 6.879419 247 (A1)--V 4.616419 7.139901 248 (A2)--V 4.704908 7.218253 249 (A1)--V 4.720455 7.232952 250 (A1)--V 4.773073 8.243701 251 (B2)--V 4.789715 7.672145 252 (A1)--V 5.007590 8.930223 253 (B1)--V 5.032694 10.606324 254 (B2)--V 5.052282 10.672083 255 (B1)--V 5.260877 8.947582 256 (B2)--V 5.270725 8.350223 257 (B2)--V 5.391048 8.997404 258 (A1)--V 5.643859 8.762382 259 (A1)--V 6.363293 12.747799 260 (A2)--V 6.727546 10.150637 261 (A1)--V 6.729281 10.151914 262 (B1)--V 6.992175 10.413810 263 (B2)--V 7.003178 10.425290 264 (A1)--V 7.294080 10.785882 265 (A1)--V 23.656845 60.284576 266 (B2)--V 23.986928 60.358461 267 (A1)--V 23.996594 60.365515 268 (B2)--V 24.082078 60.447032 269 (A1)--V 24.098588 60.385855 270 (A1)--V 24.111854 60.448057 271 (A1)--V 24.392091 60.650790 272 (A1)--V 35.809215 89.041923 273 (A1)--V 50.081523 123.661000 Total kinetic energy from orbitals= 3.981672649467D+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: C7H5ON benzonitrile oxide Storage needed: 224799 in NPA, 299158 in NBO ( 104856508 available) GSVD: LWork= 27105 too small for GESVD, short by 66375 words or 66375 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99915 -10.05294 2 C 1 S Val( 2S) 0.95111 -0.18882 3 C 1 S Ryd( 3S) 0.00125 1.21031 4 C 1 S Ryd( 4S) 0.00010 1.55228 5 C 1 S Ryd( 5S) 0.00000 20.64434 6 C 1 px Val( 2p) 0.98876 -0.13152 7 C 1 px Ryd( 4p) 0.00091 0.49997 8 C 1 px Ryd( 3p) 0.00030 0.30454 9 C 1 px Ryd( 5p) 0.00002 2.72456 10 C 1 py Val( 2p) 1.14920 -0.07753 11 C 1 py Ryd( 4p) 0.00652 1.02800 12 C 1 py Ryd( 3p) 0.00026 0.35901 13 C 1 py Ryd( 5p) 0.00009 3.42713 14 C 1 pz Val( 2p) 1.08923 -0.07408 15 C 1 pz Ryd( 4p) 0.00498 0.88132 16 C 1 pz Ryd( 3p) 0.00037 0.44936 17 C 1 pz Ryd( 5p) 0.00016 3.39577 18 C 1 dxy Ryd( 3d) 0.00031 1.37936 19 C 1 dxy Ryd( 4d) 0.00006 2.90764 20 C 1 dxz Ryd( 3d) 0.00026 1.43593 21 C 1 dxz Ryd( 4d) 0.00011 2.96392 22 C 1 dyz Ryd( 3d) 0.00074 2.19105 23 C 1 dyz Ryd( 4d) 0.00071 3.53189 24 C 1 dx2y2 Ryd( 3d) 0.00115 1.76341 25 C 1 dx2y2 Ryd( 4d) 0.00023 3.26694 26 C 1 dz2 Ryd( 3d) 0.00100 2.22653 27 C 1 dz2 Ryd( 4d) 0.00037 3.45624 28 C 2 S Cor( 1S) 1.99915 -10.05362 29 C 2 S Val( 2S) 0.95332 -0.19014 30 C 2 S Ryd( 3S) 0.00127 1.00775 31 C 2 S Ryd( 4S) 0.00008 1.42198 32 C 2 S Ryd( 5S) 0.00001 21.07991 33 C 2 px Val( 2p) 0.98088 -0.13105 34 C 2 px Ryd( 4p) 0.00120 0.49335 35 C 2 px Ryd( 3p) 0.00028 0.30057 36 C 2 px Ryd( 5p) 0.00002 2.72949 37 C 2 py Val( 2p) 1.06078 -0.07139 38 C 2 py Ryd( 4p) 0.00449 0.76881 39 C 2 py Ryd( 3p) 0.00044 0.51009 40 C 2 py Ryd( 5p) 0.00020 3.39152 41 C 2 pz Val( 2p) 1.17372 -0.07754 42 C 2 pz Ryd( 4p) 0.00702 1.06830 43 C 2 pz Ryd( 3p) 0.00024 0.37299 44 C 2 pz Ryd( 5p) 0.00005 3.42469 45 C 2 dxy Ryd( 3d) 0.00017 1.46601 46 C 2 dxy Ryd( 4d) 0.00013 2.97675 47 C 2 dxz Ryd( 3d) 0.00037 1.35971 48 C 2 dxz Ryd( 4d) 0.00004 2.87436 49 C 2 dyz Ryd( 3d) 0.00081 2.04784 50 C 2 dyz Ryd( 4d) 0.00041 3.45461 51 C 2 dx2y2 Ryd( 3d) 0.00137 2.22027 52 C 2 dx2y2 Ryd( 4d) 0.00019 3.31683 53 C 2 dz2 Ryd( 3d) 0.00075 1.87851 54 C 2 dz2 Ryd( 4d) 0.00072 3.42421 55 C 3 S Cor( 1S) 1.99915 -10.05294 56 C 3 S Val( 2S) 0.95111 -0.18882 57 C 3 S Ryd( 3S) 0.00125 1.21031 58 C 3 S Ryd( 4S) 0.00010 1.55228 59 C 3 S Ryd( 5S) 0.00000 20.64434 60 C 3 px Val( 2p) 0.98876 -0.13152 61 C 3 px Ryd( 4p) 0.00091 0.49997 62 C 3 px Ryd( 3p) 0.00030 0.30454 63 C 3 px Ryd( 5p) 0.00002 2.72456 64 C 3 py Val( 2p) 1.14920 -0.07753 65 C 3 py Ryd( 4p) 0.00652 1.02800 66 C 3 py Ryd( 3p) 0.00026 0.35901 67 C 3 py Ryd( 5p) 0.00009 3.42713 68 C 3 pz Val( 2p) 1.08923 -0.07408 69 C 3 pz Ryd( 4p) 0.00498 0.88132 70 C 3 pz Ryd( 3p) 0.00037 0.44936 71 C 3 pz Ryd( 5p) 0.00016 3.39577 72 C 3 dxy Ryd( 3d) 0.00031 1.37936 73 C 3 dxy Ryd( 4d) 0.00006 2.90764 74 C 3 dxz Ryd( 3d) 0.00026 1.43593 75 C 3 dxz Ryd( 4d) 0.00011 2.96392 76 C 3 dyz Ryd( 3d) 0.00074 2.19105 77 C 3 dyz Ryd( 4d) 0.00071 3.53189 78 C 3 dx2y2 Ryd( 3d) 0.00115 1.76341 79 C 3 dx2y2 Ryd( 4d) 0.00023 3.26694 80 C 3 dz2 Ryd( 3d) 0.00100 2.22653 81 C 3 dz2 Ryd( 4d) 0.00037 3.45624 82 C 4 S Cor( 1S) 1.99907 -10.05707 83 C 4 S Val( 2S) 0.94404 -0.18604 84 C 4 S Ryd( 3S) 0.00144 1.02193 85 C 4 S Ryd( 4S) 0.00006 1.24109 86 C 4 S Ryd( 5S) 0.00001 21.23588 87 C 4 px Val( 2p) 0.98097 -0.13415 88 C 4 px Ryd( 4p) 0.00101 0.50277 89 C 4 px Ryd( 3p) 0.00037 0.29824 90 C 4 px Ryd( 5p) 0.00002 2.74470 91 C 4 py Val( 2p) 1.12997 -0.07692 92 C 4 py Ryd( 4p) 0.00541 1.02074 93 C 4 py Ryd( 3p) 0.00031 0.44007 94 C 4 py Ryd( 5p) 0.00011 3.38455 95 C 4 pz Val( 2p) 1.08992 -0.07803 96 C 4 pz Ryd( 4p) 0.00443 0.94874 97 C 4 pz Ryd( 3p) 0.00034 0.55551 98 C 4 pz Ryd( 5p) 0.00015 3.38854 99 C 4 dxy Ryd( 3d) 0.00036 1.33873 100 C 4 dxy Ryd( 4d) 0.00006 2.97861 101 C 4 dxz Ryd( 3d) 0.00029 1.37452 102 C 4 dxz Ryd( 4d) 0.00013 3.00594 103 C 4 dyz Ryd( 3d) 0.00078 2.12380 104 C 4 dyz Ryd( 4d) 0.00081 3.57930 105 C 4 dx2y2 Ryd( 3d) 0.00133 1.74221 106 C 4 dx2y2 Ryd( 4d) 0.00017 3.34412 107 C 4 dz2 Ryd( 3d) 0.00101 2.18399 108 C 4 dz2 Ryd( 4d) 0.00023 3.51878 109 C 5 S Cor( 1S) 1.99895 -10.08998 110 C 5 S Val( 2S) 0.88749 -0.16090 111 C 5 S Ryd( 4S) 0.00109 1.41701 112 C 5 S Ryd( 3S) 0.00006 1.13222 113 C 5 S Ryd( 5S) 0.00001 20.97944 114 C 5 px Val( 2p) 1.06699 -0.14384 115 C 5 px Ryd( 3p) 0.00052 0.61062 116 C 5 px Ryd( 4p) 0.00033 0.69960 117 C 5 px Ryd( 5p) 0.00007 2.37963 118 C 5 py Val( 2p) 1.12683 -0.10664 119 C 5 py Ryd( 4p) 0.00222 1.21808 120 C 5 py Ryd( 3p) 0.00061 0.74311 121 C 5 py Ryd( 5p) 0.00010 3.04937 122 C 5 pz Val( 2p) 1.06214 -0.10078 123 C 5 pz Ryd( 4p) 0.00557 1.26164 124 C 5 pz Ryd( 3p) 0.00018 0.86147 125 C 5 pz Ryd( 5p) 0.00015 3.16548 126 C 5 dxy Ryd( 3d) 0.00006 1.17758 127 C 5 dxy Ryd( 4d) 0.00037 3.22809 128 C 5 dxz Ryd( 3d) 0.00030 1.14066 129 C 5 dxz Ryd( 4d) 0.00031 3.28309 130 C 5 dyz Ryd( 3d) 0.00098 2.16797 131 C 5 dyz Ryd( 4d) 0.00074 3.44679 132 C 5 dx2y2 Ryd( 3d) 0.00096 2.17050 133 C 5 dx2y2 Ryd( 4d) 0.00040 3.40552 134 C 5 dz2 Ryd( 3d) 0.00108 2.62832 135 C 5 dz2 Ryd( 4d) 0.00075 3.42099 136 C 6 S Cor( 1S) 1.99907 -10.05707 137 C 6 S Val( 2S) 0.94404 -0.18604 138 C 6 S Ryd( 3S) 0.00144 1.02193 139 C 6 S Ryd( 4S) 0.00006 1.24109 140 C 6 S Ryd( 5S) 0.00001 21.23588 141 C 6 px Val( 2p) 0.98097 -0.13415 142 C 6 px Ryd( 4p) 0.00101 0.50277 143 C 6 px Ryd( 3p) 0.00037 0.29824 144 C 6 px Ryd( 5p) 0.00002 2.74470 145 C 6 py Val( 2p) 1.12997 -0.07692 146 C 6 py Ryd( 4p) 0.00541 1.02074 147 C 6 py Ryd( 3p) 0.00031 0.44007 148 C 6 py Ryd( 5p) 0.00011 3.38455 149 C 6 pz Val( 2p) 1.08992 -0.07803 150 C 6 pz Ryd( 4p) 0.00443 0.94874 151 C 6 pz Ryd( 3p) 0.00034 0.55551 152 C 6 pz Ryd( 5p) 0.00015 3.38854 153 C 6 dxy Ryd( 3d) 0.00036 1.33873 154 C 6 dxy Ryd( 4d) 0.00006 2.97861 155 C 6 dxz Ryd( 3d) 0.00029 1.37452 156 C 6 dxz Ryd( 4d) 0.00013 3.00594 157 C 6 dyz Ryd( 3d) 0.00078 2.12380 158 C 6 dyz Ryd( 4d) 0.00081 3.57930 159 C 6 dx2y2 Ryd( 3d) 0.00133 1.74221 160 C 6 dx2y2 Ryd( 4d) 0.00017 3.34412 161 C 6 dz2 Ryd( 3d) 0.00101 2.18399 162 C 6 dz2 Ryd( 4d) 0.00023 3.51878 163 H 7 S Val( 1S) 0.78155 0.02956 164 H 7 S Ryd( 2S) 0.00055 1.10826 165 H 7 S Ryd( 3S) 0.00015 1.89280 166 H 7 px Ryd( 2p) 0.00024 1.91377 167 H 7 py Ryd( 2p) 0.00034 2.81391 168 H 7 pz Ryd( 2p) 0.00014 2.64093 169 C 8 S Cor( 1S) 1.99866 -10.10233 170 C 8 S Val( 2S) 0.77414 -0.11635 171 C 8 S Ryd( 4S) 0.00289 0.96481 172 C 8 S Ryd( 5S) 0.00004 21.18931 173 C 8 S Ryd( 3S) 0.00004 0.74819 174 C 8 px Val( 2p) 0.99915 -0.12050 175 C 8 px Ryd( 4p) 0.00218 0.67684 176 C 8 px Ryd( 3p) 0.00022 0.31384 177 C 8 px Ryd( 5p) 0.00005 2.63272 178 C 8 py Val( 2p) 0.99567 -0.11987 179 C 8 py Ryd( 4p) 0.00668 0.80089 180 C 8 py Ryd( 3p) 0.00025 0.42605 181 C 8 py Ryd( 5p) 0.00008 2.78316 182 C 8 pz Val( 2p) 0.99177 0.03859 183 C 8 pz Ryd( 4p) 0.00177 1.22516 184 C 8 pz Ryd( 3p) 0.00035 0.31575 185 C 8 pz Ryd( 5p) 0.00020 2.88793 186 C 8 dxy Ryd( 4d) 0.00002 2.28377 187 C 8 dxy Ryd( 3d) 0.00003 1.88867 188 C 8 dxz Ryd( 3d) 0.00201 2.51116 189 C 8 dxz Ryd( 4d) 0.00006 2.83080 190 C 8 dyz Ryd( 3d) 0.00134 2.96699 191 C 8 dyz Ryd( 4d) 0.00005 3.06914 192 C 8 dx2y2 Ryd( 4d) 0.00006 2.32677 193 C 8 dx2y2 Ryd( 3d) 0.00008 2.13976 194 C 8 dz2 Ryd( 4d) 0.00074 3.49413 195 C 8 dz2 Ryd( 3d) 0.00023 3.37413 196 N 9 S Cor( 1S) 1.99879 -14.29077 197 N 9 S Val( 2S) 1.06267 -0.42522 198 N 9 S Ryd( 3S) 0.00349 1.34589 199 N 9 S Ryd( 4S) 0.00007 1.56109 200 N 9 S Ryd( 5S) 0.00001 34.64558 201 N 9 px Val( 2p) 1.28315 -0.26370 202 N 9 px Ryd( 3p) 0.00071 0.60672 203 N 9 px Ryd( 4p) 0.00028 0.64898 204 N 9 px Ryd( 5p) 0.00000 3.74585 205 N 9 py Val( 2p) 1.26597 -0.26258 206 N 9 py Ryd( 3p) 0.00049 0.63394 207 N 9 py Ryd( 4p) 0.00028 0.69903 208 N 9 py Ryd( 5p) 0.00001 3.80731 209 N 9 pz Val( 2p) 1.17149 -0.25759 210 N 9 pz Ryd( 4p) 0.00997 1.32746 211 N 9 pz Ryd( 3p) 0.00031 0.67374 212 N 9 pz Ryd( 5p) 0.00023 4.74655 213 N 9 dxy Ryd( 3d) 0.00000 1.96273 214 N 9 dxy Ryd( 4d) 0.00000 3.79521 215 N 9 dxz Ryd( 3d) 0.00489 2.23795 216 N 9 dxz Ryd( 4d) 0.00004 4.78594 217 N 9 dyz Ryd( 3d) 0.00484 2.27178 218 N 9 dyz Ryd( 4d) 0.00003 4.86741 219 N 9 dx2y2 Ryd( 3d) 0.00000 1.96568 220 N 9 dx2y2 Ryd( 4d) 0.00000 3.80970 221 N 9 dz2 Ryd( 3d) 0.00070 3.84253 222 N 9 dz2 Ryd( 4d) 0.00035 5.16236 223 O 10 S Cor( 1S) 1.99981 -18.95794 224 O 10 S Val( 2S) 1.74509 -0.87064 225 O 10 S Ryd( 4S) 0.00388 1.70040 226 O 10 S Ryd( 3S) 0.00001 1.52090 227 O 10 S Ryd( 5S) 0.00000 49.70933 228 O 10 px Val( 2p) 1.69855 -0.28169 229 O 10 px Ryd( 3p) 0.00439 0.64225 230 O 10 px Ryd( 4p) 0.00004 2.02174 231 O 10 px Ryd( 5p) 0.00000 3.71042 232 O 10 py Val( 2p) 1.71725 -0.28248 233 O 10 py Ryd( 3p) 0.00407 0.64862 234 O 10 py Ryd( 4p) 0.00005 2.05058 235 O 10 py Ryd( 5p) 0.00000 3.70722 236 O 10 pz Val( 2p) 1.23056 -0.24824 237 O 10 pz Ryd( 3p) 0.00197 0.74143 238 O 10 pz Ryd( 4p) 0.00015 2.04444 239 O 10 pz Ryd( 5p) 0.00009 4.29846 240 O 10 dxy Ryd( 3d) 0.00000 1.79183 241 O 10 dxy Ryd( 4d) 0.00000 6.45392 242 O 10 dxz Ryd( 3d) 0.00312 2.06329 243 O 10 dxz Ryd( 4d) 0.00008 6.83558 244 O 10 dyz Ryd( 3d) 0.00312 2.07695 245 O 10 dyz Ryd( 4d) 0.00008 6.85088 246 O 10 dx2y2 Ryd( 3d) 0.00000 1.79242 247 O 10 dx2y2 Ryd( 4d) 0.00000 6.45458 248 O 10 dz2 Ryd( 3d) 0.00145 2.83930 249 O 10 dz2 Ryd( 4d) 0.00017 7.16163 250 H 11 S Val( 1S) 0.78155 0.02956 251 H 11 S Ryd( 2S) 0.00055 1.10826 252 H 11 S Ryd( 3S) 0.00015 1.89280 253 H 11 px Ryd( 2p) 0.00024 1.91377 254 H 11 py Ryd( 2p) 0.00034 2.81391 255 H 11 pz Ryd( 2p) 0.00014 2.64093 256 H 12 S Val( 1S) 0.78626 0.03011 257 H 12 S Ryd( 2S) 0.00047 1.01291 258 H 12 S Ryd( 3S) 0.00015 2.00210 259 H 12 px Ryd( 2p) 0.00020 1.89823 260 H 12 py Ryd( 2p) 0.00032 2.79071 261 H 12 pz Ryd( 2p) 0.00014 2.62350 262 H 13 S Val( 1S) 0.78853 0.03015 263 H 13 S Ryd( 2S) 0.00045 1.00740 264 H 13 S Ryd( 3S) 0.00015 1.99783 265 H 13 px Ryd( 2p) 0.00020 1.89845 266 H 13 py Ryd( 2p) 0.00005 2.53372 267 H 13 pz Ryd( 2p) 0.00041 2.86854 268 H 14 S Val( 1S) 0.78626 0.03011 269 H 14 S Ryd( 2S) 0.00047 1.01291 270 H 14 S Ryd( 3S) 0.00015 2.00210 271 H 14 px Ryd( 2p) 0.00020 1.89823 272 H 14 py Ryd( 2p) 0.00032 2.79071 273 H 14 pz Ryd( 2p) 0.00014 2.62350 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 8 1 low occupancy (<1.9990e) core orbital found on N 9 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 8 Population inversion found on atom N 9 Population inversion found on atom O 10 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.19734 1.99915 4.17829 0.01991 6.19734 C 2 -0.18811 1.99915 4.16871 0.02025 6.18811 C 3 -0.19734 1.99915 4.17829 0.01991 6.19734 C 4 -0.16282 1.99907 4.14491 0.01884 6.16282 C 5 -0.15925 1.99895 4.14345 0.01685 6.15925 C 6 -0.16282 1.99907 4.14491 0.01884 6.16282 H 7 0.21702 0.00000 0.78155 0.00142 0.78298 C 8 0.22123 1.99866 3.76073 0.01939 5.77877 N 9 0.19121 1.99879 4.78328 0.02672 6.80879 O 10 -0.41393 1.99981 6.39145 0.02267 8.41393 H 11 0.21702 0.00000 0.78155 0.00142 0.78298 H 12 0.21246 0.00000 0.78626 0.00128 0.78754 H 13 0.21021 0.00000 0.78853 0.00126 0.78979 H 14 0.21246 0.00000 0.78626 0.00128 0.78754 ======================================================================= * Total * -0.00000 17.99178 43.81818 0.19004 62.00000 Natural Population -------------------------------------------------------- Core 17.99178 ( 99.9543% of 18) Valence 43.81818 ( 99.5868% of 44) Natural Minimal Basis 61.80996 ( 99.6935% of 62) Natural Rydberg Basis 0.19004 ( 0.3065% of 62) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 2 [core]2S( 0.95)2p( 3.22)4p( 0.01) C 3 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 4 [core]2S( 0.94)2p( 3.20)4p( 0.01) C 5 [core]2S( 0.89)2p( 3.26)4p( 0.01) C 6 [core]2S( 0.94)2p( 3.20)4p( 0.01) H 7 1S( 0.78) C 8 [core]2S( 0.77)2p( 2.99)4p( 0.01) N 9 [core]2S( 1.06)2p( 3.72)3d( 0.01)4p( 0.01) O 10 [core]2S( 1.75)2p( 4.65)3p( 0.01)3d( 0.01) H 11 1S( 0.78) H 12 1S( 0.79) H 13 1S( 0.79) H 14 1S( 0.79) 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 58.08693 3.91307 9 16 0 6 5 5 0.52 2(2) 1.90 57.20297 4.79703 9 16 0 6 5 5 1.27 3(3) 1.90 58.08693 3.91307 9 16 0 6 5 5 0.52 4(1) 1.80 58.08693 3.91307 9 16 0 6 5 5 0.52 5(2) 1.80 57.20297 4.79703 9 16 0 6 5 5 1.27 6(3) 1.80 58.08693 3.91307 9 16 0 6 5 5 0.52 7(1) 1.70 58.08693 3.91307 9 16 0 6 3 5 0.52 8(2) 1.70 58.08693 3.91307 9 16 0 6 3 5 0.52 9(1) 1.60 59.99262 2.00738 9 19 0 3 0 5 0.52 10(2) 1.60 59.99262 2.00738 9 19 0 3 0 5 0.52 11(1) 1.50 59.99262 2.00738 9 19 0 3 0 5 0.52 12(2) 1.50 59.99262 2.00738 9 19 0 3 0 5 0.52 13(1) 1.60 59.99262 2.00738 9 19 0 3 0 5 0.52 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 8 1 low occupancy (<1.9990e) core orbital found on N 9 -------------------------------------------------------- Core 17.99180 ( 99.954% of 18) Valence Lewis 42.00082 ( 95.456% of 44) ================== ============================ Total Lewis 59.99262 ( 96.762% of 62) ----------------------------------------------------- Valence non-Lewis 1.88863 ( 3.046% of 62) Rydberg non-Lewis 0.11875 ( 0.192% of 62) ================== ============================ Total non-Lewis 2.00738 ( 3.238% of 62) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97933) BD ( 1) C 1 - C 2 ( 50.12%) 0.7079* C 1 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0128 -0.0003 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.6783 -0.0043 0.0124 -0.0009 -0.4231 0.0438 0.0019 0.0013 0.0000 0.0000 0.0000 0.0000 0.0122 0.0098 -0.0291 0.0022 0.0011 -0.0053 ( 49.88%) 0.7063* C 2 s( 35.63%)p 1.80( 64.26%)d 0.00( 0.11%) 0.0000 0.5968 -0.0122 -0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 0.7058 -0.0370 -0.0076 -0.0001 0.3771 0.0255 -0.0099 0.0019 0.0000 0.0000 0.0000 0.0000 0.0174 0.0083 -0.0249 0.0010 0.0091 -0.0081 2. (1.64292) BD ( 2) C 1 - C 2 ( 50.30%) 0.7092* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0160 0.0148 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.0051 0.0039 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 49.70%) 0.7050* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0174 0.0151 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0056 0.0049 0.0162 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.97792) BD ( 1) C 1 - C 6 ( 49.75%) 0.7053* C 1 s( 35.62%)p 1.80( 64.27%)d 0.00( 0.12%) 0.0001 0.5967 -0.0118 -0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 0.0269 -0.0406 0.0043 -0.0017 0.7999 -0.0188 -0.0119 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0049 0.0014 -0.0139 0.0093 0.0284 0.0071 ( 50.25%) 0.7089* C 6 s( 36.32%)p 1.75( 63.57%)d 0.00( 0.11%) -0.0001 0.6024 -0.0169 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0184 -0.0396 0.0053 -0.0018 -0.7959 0.0170 0.0100 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0063 -0.0015 -0.0125 0.0083 0.0274 0.0075 4. (1.97830) BD ( 1) C 1 - H 14 ( 60.66%) 0.7788* C 1 s( 28.49%)p 2.51( 71.46%)d 0.00( 0.04%) -0.0004 0.5334 0.0205 0.0004 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7325 0.0152 0.0018 -0.0015 -0.4217 -0.0072 -0.0015 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0148 -0.0081 -0.0102 -0.0062 -0.0030 -0.0028 ( 39.34%) 0.6272* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0003 0.0009 0.0000 -0.0179 0.0100 5. (1.97933) BD ( 1) C 2 - C 3 ( 49.88%) 0.7063* C 2 s( 35.63%)p 1.80( 64.26%)d 0.00( 0.11%) 0.0000 0.5968 -0.0122 -0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 -0.7058 0.0370 0.0076 0.0001 0.3771 0.0255 -0.0099 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.0083 -0.0249 0.0010 0.0091 -0.0081 ( 50.12%) 0.7079* C 3 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0128 -0.0003 -0.0001 0.0000 0.0000 0.0000 0.0000 0.6783 0.0043 -0.0124 0.0009 -0.4231 0.0438 0.0019 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0098 -0.0291 0.0022 0.0011 -0.0053 6. (1.97956) BD ( 1) C 2 - H 13 ( 60.57%) 0.7783* C 2 s( 28.63%)p 2.49( 71.33%)d 0.00( 0.05%) 0.0004 -0.5346 -0.0202 -0.0004 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8444 0.0163 0.0023 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0023 -0.0014 -0.0180 -0.0109 ( 39.43%) 0.6279* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0003 -0.0010 0.0000 0.0000 -0.0208 7. (1.97792) BD ( 1) C 3 - C 4 ( 49.75%) 0.7053* C 3 s( 35.62%)p 1.80( 64.27%)d 0.00( 0.12%) 0.0001 0.5967 -0.0118 -0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0269 0.0406 -0.0043 0.0017 0.7999 -0.0188 -0.0119 0.0010 0.0000 0.0000 0.0000 0.0000 0.0049 -0.0014 -0.0139 0.0093 0.0284 0.0071 ( 50.25%) 0.7089* C 4 s( 36.32%)p 1.75( 63.57%)d 0.00( 0.11%) -0.0001 0.6024 -0.0169 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0184 0.0396 -0.0053 0.0018 -0.7959 0.0170 0.0100 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0063 0.0015 -0.0125 0.0083 0.0274 0.0075 8. (1.66412) BD ( 2) C 3 - C 4 ( 50.29%) 0.7091* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0174 0.0166 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0106 0.0005 0.0136 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 49.71%) 0.7051* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0155 0.0174 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0115 -0.0002 -0.0122 -0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.97830) BD ( 1) C 3 - H 12 ( 60.66%) 0.7788* C 3 s( 28.49%)p 2.51( 71.46%)d 0.00( 0.04%) 0.0004 -0.5334 -0.0205 -0.0004 0.0002 0.0000 0.0000 0.0000 0.0000 0.7325 0.0152 0.0018 -0.0015 0.4217 0.0072 0.0015 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0148 -0.0081 0.0102 0.0062 0.0030 0.0028 ( 39.34%) 0.6272* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0003 -0.0009 0.0000 -0.0179 -0.0100 10. (1.96878) BD ( 1) C 4 - C 5 ( 48.00%) 0.6928* C 4 s( 34.72%)p 1.88( 65.15%)d 0.00( 0.13%) 0.0002 0.5892 -0.0096 -0.0006 0.0012 0.0000 0.0000 0.0000 0.0000 0.6818 0.0055 -0.0128 0.0023 0.4304 -0.0341 -0.0055 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0127 0.0105 -0.0312 0.0025 0.0030 -0.0066 ( 52.00%) 0.7211* C 5 s( 35.54%)p 1.81( 64.39%)d 0.00( 0.07%) -0.0001 0.5961 -0.0014 0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.7068 0.0143 0.0066 0.0012 -0.3792 -0.0191 0.0035 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0027 0.0135 -0.0165 -0.0136 0.0051 -0.0030 11. (1.97938) BD ( 1) C 4 - H 11 ( 60.88%) 0.7803* C 4 s( 28.83%)p 2.47( 71.13%)d 0.00( 0.05%) 0.0004 -0.5365 -0.0210 -0.0007 0.0009 0.0000 0.0000 0.0000 0.0000 0.7298 0.0072 0.0026 -0.0023 -0.4226 -0.0110 0.0005 0.0019 0.0000 0.0000 0.0000 0.0000 0.0126 0.0097 0.0128 0.0044 0.0031 0.0020 ( 39.12%) 0.6255* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0006 -0.0008 0.0000 -0.0185 0.0106 12. (1.96878) BD ( 1) C 5 - C 6 ( 52.00%) 0.7211* C 5 s( 35.54%)p 1.81( 64.39%)d 0.00( 0.07%) -0.0001 0.5961 -0.0014 0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.7068 -0.0143 -0.0066 -0.0012 -0.3792 -0.0191 0.0035 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0027 -0.0135 -0.0165 -0.0136 0.0051 -0.0030 ( 48.00%) 0.6928* C 6 s( 34.72%)p 1.88( 65.15%)d 0.00( 0.13%) 0.0002 0.5892 -0.0096 -0.0006 0.0012 0.0000 0.0000 0.0000 0.0000 -0.6818 -0.0055 0.0128 -0.0023 0.4304 -0.0341 -0.0055 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0127 -0.0105 -0.0312 0.0025 0.0030 -0.0066 13. (1.64523) BD ( 2) C 5 - C 6 ( 53.44%) 0.7311* C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0025 0.0128 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0032 0.0077 0.0036 -0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 46.56%) 0.6823* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0109 0.0162 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0182 -0.0046 -0.0002 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.97335) BD ( 1) C 5 - C 8 ( 50.41%) 0.7100* C 5 s( 28.78%)p 2.47( 71.15%)d 0.00( 0.07%) -0.0001 0.5365 -0.0010 -0.0011 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8435 0.0053 -0.0067 -0.0035 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0096 0.0011 0.0095 0.0223 ( 49.59%) 0.7042* C 8 s( 56.96%)p 0.76( 43.02%)d 0.00( 0.02%) -0.0005 0.7544 0.0226 0.0004 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.6556 -0.0133 0.0140 0.0061 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0017 0.0030 0.0118 -0.0087 15. (1.97938) BD ( 1) C 6 - H 7 ( 60.88%) 0.7803* C 6 s( 28.83%)p 2.47( 71.13%)d 0.00( 0.05%) -0.0004 0.5365 0.0210 0.0007 -0.0009 0.0000 0.0000 0.0000 0.0000 0.7298 0.0072 0.0026 -0.0023 0.4226 0.0110 -0.0005 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0126 0.0097 -0.0128 -0.0044 -0.0031 -0.0020 ( 39.12%) 0.6255* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0006 0.0008 0.0000 -0.0185 -0.0106 16. (1.98829) BD ( 1) C 8 - N 9 ( 38.37%) 0.6194* C 8 s( 43.03%)p 1.32( 56.88%)d 0.00( 0.09%) -0.0002 0.6547 -0.0401 -0.0002 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7532 -0.0363 -0.0094 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0014 -0.0018 0.0265 -0.0148 ( 61.63%) 0.7851* N 9 s( 58.68%)p 0.70( 41.29%)d 0.00( 0.03%) 0.0000 0.7657 0.0218 0.0020 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.6423 -0.0106 -0.0118 -0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0001 0.0001 0.0114 0.0136 17. (1.98300) BD ( 2) C 8 - N 9 ( 42.10%) 0.6488* C 8 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0021 0.0082 -0.0015 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0367 0.0005 -0.0000 -0.0000 -0.0000 0.0000 ( 57.90%) 0.7609* N 9 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0082 -0.0011 0.0017 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0293 -0.0017 0.0000 -0.0000 -0.0000 0.0000 18. (1.95443) BD ( 3) C 8 - N 9 ( 41.29%) 0.6426* C 8 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0152 0.0114 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0402 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 58.71%) 0.7662* N 9 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0089 -0.0012 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0293 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99731) BD ( 1) N 9 - O 10 ( 50.14%) 0.7081* N 9 s( 41.16%)p 1.43( 58.77%)d 0.00( 0.06%) -0.0001 0.6405 -0.0365 -0.0020 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7641 -0.0616 0.0012 -0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0001 0.0227 0.0112 ( 49.86%) 0.7061* O 10 s( 24.35%)p 3.10( 75.51%)d 0.01( 0.15%) -0.0000 0.4903 -0.0553 -0.0006 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8678 0.0432 0.0093 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0362 0.0123 20. (1.99915) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0002 -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 21. (1.99915) CR ( 1) C 2 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 0.0000 -0.0000 -0.0000 -0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99915) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0002 -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 23. (1.99907) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 24. (1.99895) CR ( 1) C 5 s(100.00%) 1.0000 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 -0.0000 -0.0000 0.0000 0.0000 25. (1.99907) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 26. (1.99866) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0002 -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 27. (1.99879) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 28. (1.99981) CR ( 1) O 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 29. (1.98279) LP ( 1) O 10 s( 75.91%)p 0.32( 24.09%)d 0.00( 0.00%) -0.0003 0.8711 0.0151 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4907 -0.0026 -0.0050 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0063 -0.0030 30. (1.72053) LP ( 2) O 10 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0114 0.0036 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0418 0.0044 0.0000 0.0000 0.0000 0.0000 31. (1.70184) LP ( 3) O 10 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0120 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0419 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (0.00658) RY*( 1) C 1 s( 0.60%)p99.99( 89.87%)d15.90( 9.53%) 0.0000 -0.0207 0.0731 -0.0110 0.0100 -0.0000 -0.0000 -0.0000 -0.0000 0.0269 -0.8264 0.0508 -0.0268 -0.0168 0.4574 -0.0382 0.0281 -0.0000 -0.0000 -0.0000 -0.0000 -0.0782 0.2502 0.0192 0.0578 -0.0616 0.1380 33. (0.00218) RY*( 2) C 1 s( 0.05%)p99.99( 99.50%)d 9.90( 0.46%) 0.0000 0.0009 0.0086 0.0158 0.0117 -0.0000 -0.0000 -0.0000 -0.0000 -0.0229 -0.4741 0.0388 0.1180 -0.0416 -0.8381 0.0974 0.2016 -0.0000 -0.0000 -0.0000 -0.0000 0.0401 -0.0434 -0.0128 0.0059 -0.0210 0.0207 34. (0.00077) RY*( 3) C 1 s( 0.00%)p 1.00( 74.49%)d 0.34( 25.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 0.8313 0.2036 0.1110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4417 -0.0965 -0.1200 0.1905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (0.00069) RY*( 4) C 1 s( 49.34%)p 0.18( 8.87%)d 0.85( 41.79%) -0.0000 0.0079 0.6998 -0.0588 0.0125 -0.0000 -0.0000 -0.0000 -0.0000 -0.0120 -0.0651 -0.1272 0.1764 0.0057 0.0786 -0.1755 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.4747 -0.3775 0.1738 -0.0949 0.1015 0.0244 36. (0.00062) RY*( 5) C 1 s( 3.79%)p11.00( 41.75%)d14.35( 54.45%) -0.0000 0.0020 0.1895 -0.0438 -0.0103 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0603 0.2882 -0.0715 0.0047 0.0008 0.5137 -0.2487 0.0000 0.0000 0.0000 0.0000 -0.0276 0.1925 0.2082 -0.3194 0.3151 -0.5120 37. (0.00036) RY*( 6) C 1 s( 0.00%)p 1.00( 2.23%)d43.83( 97.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 -0.1357 0.0559 0.0270 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2845 0.3554 0.7254 0.4942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (0.00018) RY*( 7) C 1 s( 52.80%)p 0.25( 13.16%)d 0.64( 34.03%) 0.0000 -0.0073 0.4206 0.5908 -0.0447 0.0000 0.0000 0.0000 0.0000 -0.0084 0.1428 0.1165 0.2458 0.0025 -0.0954 -0.0881 -0.1424 0.0000 0.0000 0.0000 0.0000 -0.1640 0.4369 -0.2462 0.1696 0.1167 0.1400 39. (0.00012) RY*( 8) C 1 s( 26.89%)p 0.18( 4.90%)d 2.54( 68.21%) -0.0000 0.0190 0.3818 -0.3472 -0.0472 0.0000 0.0000 0.0000 0.0000 -0.0286 0.0936 -0.0813 0.1245 0.0158 -0.0776 0.0531 -0.0906 0.0000 0.0000 0.0000 0.0000 -0.5945 0.0336 0.2159 -0.0993 -0.5156 0.0724 40. (0.00006) RY*( 9) C 1 s( 22.54%)p 1.74( 39.27%)d 1.69( 38.18%) 41. (0.00004) RY*(10) C 1 s( 8.73%)p 6.79( 59.31%)d 3.66( 31.95%) 42. (0.00001) RY*(11) C 1 s( 12.88%)p 0.63( 8.16%)d 6.13( 78.96%) 43. (0.00001) RY*(12) C 1 s( 6.76%)p 8.07( 54.54%)d 5.73( 38.70%) 44. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 16.32%)d 5.13( 83.68%) 45. (0.00001) RY*(14) C 1 s( 0.00%)p 1.00( 7.16%)d12.96( 92.84%) 46. (0.00001) RY*(15) C 1 s( 7.32%)p 7.37( 53.92%)d 5.30( 38.76%) 47. (0.00001) RY*(16) C 1 s( 0.00%)p 1.00( 1.71%)d57.60( 98.29%) 48. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 49. (0.00000) RY*(18) C 1 s( 91.49%)p 0.07( 6.23%)d 0.02( 2.27%) 50. (0.00001) RY*(19) C 1 s( 11.29%)p 5.12( 57.82%)d 2.74( 30.89%) 51. (0.00001) RY*(20) C 1 s( 0.57%)p53.98( 30.62%)d99.99( 68.81%) 52. (0.00001) RY*(21) C 1 s( 0.00%)p 1.00( 98.52%)d 0.02( 1.48%) 53. (0.00001) RY*(22) C 1 s( 5.05%)p 6.38( 32.21%)d12.42( 62.74%) 54. (0.00653) RY*( 1) C 2 s( 1.24%)p73.04( 90.27%)d 6.88( 8.50%) 0.0000 -0.0208 0.1068 -0.0142 0.0180 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0310 0.9462 -0.0720 0.0354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0631 -0.1557 0.0321 -0.2361 55. (0.00218) RY*( 2) C 2 s( 0.00%)p 1.00( 99.26%)d 0.01( 0.74%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0483 0.9596 -0.0938 -0.2462 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0643 -0.0574 0.0000 -0.0000 0.0000 -0.0000 56. (0.00101) RY*( 3) C 2 s( 0.00%)p 1.00( 80.41%)d 0.24( 19.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.8698 0.1824 0.1193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0401 -0.0351 -0.4106 0.1564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (0.00075) RY*( 4) C 2 s( 45.59%)p 0.06( 2.64%)d 1.14( 51.76%) -0.0000 0.0068 0.6738 -0.0361 0.0243 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0109 0.0826 0.0727 -0.1192 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.2669 0.1348 -0.5441 0.3635 58. (0.00070) RY*( 5) C 2 s( 0.00%)p 1.00( 47.95%)d 1.09( 52.05%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 -0.0614 0.6450 -0.2443 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.3647 -0.6225 -0.0000 0.0000 -0.0000 0.0000 59. (0.00035) RY*( 6) C 2 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.0464 0.0096 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7517 0.6573 -0.0218 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. (0.00016) RY*( 7) C 2 s( 50.21%)p 0.30( 15.02%)d 0.69( 34.77%) -0.0000 -0.0079 0.4454 0.5482 -0.0566 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0079 -0.1949 -0.2375 -0.2361 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.1866 -0.1950 0.2324 -0.4699 61. (0.00013) RY*( 8) C 2 s( 40.11%)p 0.14( 5.75%)d 1.35( 54.14%) -0.0000 0.0179 0.4510 -0.4292 -0.1145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0320 -0.1171 -0.0789 -0.1913 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.6694 -0.1412 0.2662 0.0498 62. (0.00005) RY*( 9) C 2 s( 0.00%)p 1.00( 76.45%)d 0.31( 23.55%) 63. (0.00003) RY*(10) C 2 s( 11.13%)p 4.99( 55.52%)d 3.00( 33.35%) 64. (0.00001) RY*(11) C 2 s( 0.00%)p 1.00( 29.82%)d 2.35( 70.18%) 65. (0.00001) RY*(12) C 2 s( 7.92%)p10.73( 84.97%)d 0.90( 7.11%) 66. (0.00001) RY*(13) C 2 s( 25.85%)p 0.43( 11.03%)d 2.44( 63.12%) 67. (0.00000) RY*(14) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 68. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 17.61%)d 4.68( 82.39%) 69. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 2.05%)d47.77( 97.95%) 70. (0.00001) RY*(17) C 2 s( 0.00%)p 1.00( 46.60%)d 1.15( 53.40%) 71. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 72. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 73. (0.00000) RY*(20) C 2 s( 21.18%)p 0.07( 1.56%)d 3.65( 77.26%) 74. (0.00000) RY*(21) C 2 s( 91.47%)p 0.02( 1.56%)d 0.08( 6.97%) 75. (0.00000) RY*(22) C 2 s( 5.42%)p 5.86( 31.76%)d11.58( 62.82%) 76. (0.00658) RY*( 1) C 3 s( 0.60%)p99.99( 89.87%)d15.90( 9.53%) 0.0000 -0.0207 0.0731 -0.0110 0.0100 0.0000 0.0000 0.0000 0.0000 -0.0269 0.8264 -0.0508 0.0268 -0.0168 0.4574 -0.0382 0.0281 0.0000 0.0000 0.0000 0.0000 0.0782 -0.2502 0.0192 0.0578 -0.0616 0.1380 77. (0.00218) RY*( 2) C 3 s( 0.05%)p99.99( 99.50%)d 9.90( 0.46%) 0.0000 0.0009 0.0086 0.0158 0.0117 -0.0000 -0.0000 -0.0000 -0.0000 0.0229 0.4741 -0.0388 -0.1180 -0.0416 -0.8381 0.0974 0.2016 -0.0000 -0.0000 -0.0000 -0.0000 -0.0401 0.0434 -0.0128 0.0059 -0.0210 0.0207 78. (0.00074) RY*( 3) C 3 s( 0.00%)p 1.00( 75.90%)d 0.32( 24.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0118 0.8426 0.1936 0.1070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3997 0.1426 -0.2143 0.1225 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. (0.00069) RY*( 4) C 3 s( 49.34%)p 0.18( 8.87%)d 0.85( 41.79%) -0.0000 0.0079 0.6998 -0.0588 0.0125 0.0000 0.0000 0.0000 0.0000 0.0120 0.0651 0.1272 -0.1764 0.0057 0.0786 -0.1755 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.4747 0.3775 0.1738 -0.0949 0.1015 0.0244 80. (0.00062) RY*( 5) C 3 s( 3.79%)p11.00( 41.75%)d14.35( 54.45%) -0.0000 0.0020 0.1895 -0.0438 -0.0103 0.0000 0.0000 0.0000 0.0000 0.0011 0.0603 -0.2882 0.0715 0.0047 0.0008 0.5137 -0.2487 0.0000 0.0000 0.0000 0.0000 0.0276 -0.1925 0.2082 -0.3194 0.3151 -0.5120 81. (0.00037) RY*( 6) C 3 s( 0.00%)p 1.00( 0.94%)d99.99( 99.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0097 -0.0257 0.0834 0.0405 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3415 -0.3392 0.7016 0.5165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. (0.00018) RY*( 7) C 3 s( 52.80%)p 0.25( 13.16%)d 0.64( 34.03%) -0.0000 -0.0073 0.4206 0.5908 -0.0447 0.0000 0.0000 0.0000 0.0000 0.0084 -0.1428 -0.1165 -0.2458 0.0025 -0.0954 -0.0881 -0.1424 0.0000 0.0000 0.0000 0.0000 0.1640 -0.4369 -0.2462 0.1696 0.1167 0.1400 83. (0.00012) RY*( 8) C 3 s( 26.89%)p 0.18( 4.90%)d 2.54( 68.21%) -0.0000 0.0190 0.3818 -0.3472 -0.0472 0.0000 0.0000 0.0000 0.0000 0.0286 -0.0936 0.0813 -0.1245 0.0158 -0.0776 0.0531 -0.0906 0.0000 0.0000 0.0000 0.0000 0.5945 -0.0336 0.2159 -0.0993 -0.5156 0.0724 84. (0.00006) RY*( 9) C 3 s( 22.54%)p 1.74( 39.27%)d 1.69( 38.18%) 85. (0.00004) RY*(10) C 3 s( 8.73%)p 6.79( 59.31%)d 3.66( 31.95%) 86. (0.00001) RY*(11) C 3 s( 12.88%)p 0.63( 8.16%)d 6.13( 78.96%) 87. (0.00001) RY*(12) C 3 s( 6.76%)p 8.07( 54.54%)d 5.73( 38.70%) 88. (0.00000) RY*(13) C 3 s( 0.00%)p 1.00( 16.15%)d 5.19( 83.85%) 89. (0.00001) RY*(14) C 3 s( 0.00%)p 1.00( 7.37%)d12.56( 92.63%) 90. (0.00001) RY*(15) C 3 s( 7.32%)p 7.37( 53.92%)d 5.30( 38.76%) 91. (0.00001) RY*(16) C 3 s( 0.00%)p 1.00( 1.53%)d64.33( 98.47%) 92. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 93. (0.00000) RY*(18) C 3 s( 91.49%)p 0.07( 6.23%)d 0.02( 2.27%) 94. (0.00001) RY*(19) C 3 s( 11.29%)p 5.12( 57.82%)d 2.74( 30.89%) 95. (0.00001) RY*(20) C 3 s( 0.57%)p53.98( 30.62%)d99.99( 68.81%) 96. (0.00001) RY*(21) C 3 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 97. (0.00001) RY*(22) C 3 s( 5.05%)p 6.38( 32.21%)d12.42( 62.74%) 98. (0.00585) RY*( 1) C 4 s( 0.19%)p99.99( 89.72%)d52.68( 10.09%) 0.0000 -0.0209 0.0321 0.0155 0.0144 0.0000 0.0000 0.0000 0.0000 -0.0258 0.7620 -0.0913 0.0284 0.0113 -0.5525 -0.0357 0.0086 0.0000 0.0000 0.0000 0.0000 -0.0924 0.2754 0.0031 0.0552 -0.0518 0.1038 99. (0.00198) RY*( 2) C 4 s( 0.31%)p99.99( 98.56%)d 3.60( 1.13%) 0.0000 0.0086 0.0495 0.0245 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0195 -0.5458 0.0967 0.0261 -0.0353 -0.7943 0.1331 0.1656 -0.0000 -0.0000 -0.0000 -0.0000 0.0422 -0.0490 -0.0578 0.0482 0.0261 0.0271 100. (0.00088) RY*( 3) C 4 s( 0.00%)p 1.00( 81.20%)d 0.23( 18.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0121 0.8726 0.2043 0.0931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3788 0.0846 0.1440 -0.1289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. (0.00086) RY*( 4) C 4 s( 51.31%)p 0.09( 4.40%)d 0.86( 44.30%) -0.0000 0.0066 0.7151 -0.0204 0.0356 0.0000 0.0000 0.0000 0.0000 0.0111 0.1659 0.0447 -0.0452 -0.0079 -0.0260 -0.0296 0.1032 0.0000 0.0000 0.0000 0.0000 0.4875 -0.3145 0.1979 -0.1570 0.1759 -0.1081 102. (0.00047) RY*( 5) C 4 s( 24.92%)p 1.15( 28.71%)d 1.86( 46.37%) -0.0000 0.0088 0.4957 -0.0569 0.0101 0.0000 0.0000 0.0000 0.0000 0.0127 -0.1703 0.0353 -0.1454 -0.0296 0.0448 -0.4744 0.0873 0.0000 0.0000 0.0000 0.0000 -0.3087 0.3044 -0.2036 -0.0569 -0.4795 -0.0343 103. (0.00040) RY*( 6) C 4 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0093 0.0072 0.0133 0.0592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2645 0.3290 0.7925 0.4358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. (0.00036) RY*( 7) C 4 s( 7.82%)p 5.60( 43.84%)d 6.18( 48.33%) 0.0000 -0.0044 -0.0047 0.2790 0.0194 -0.0000 -0.0000 -0.0000 -0.0000 -0.0048 -0.0918 -0.3105 0.3562 0.0016 0.0516 -0.1964 0.4067 -0.0000 -0.0000 -0.0000 -0.0000 -0.0794 0.3756 0.1262 -0.1900 0.4191 -0.3290 105. (0.00019) RY*( 8) C 4 s( 0.00%)p 1.00( 45.39%)d 1.20( 54.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0036 0.4269 -0.4983 0.1527 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4252 -0.2398 -0.3043 0.4639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. (0.00015) RY*( 9) C 4 s( 9.01%)p 5.27( 47.47%)d 4.83( 43.51%) -0.0000 0.0182 0.1971 -0.1737 0.1442 0.0000 0.0000 0.0000 0.0000 0.0243 0.0214 0.3429 0.3907 0.0070 0.0783 0.4235 0.1335 0.0000 0.0000 0.0000 0.0000 -0.4508 0.0193 0.4312 -0.1440 -0.1302 0.0893 107. (0.00006) RY*(10) C 4 s( 16.64%)p 3.65( 60.79%)d 1.36( 22.57%) 108. (0.00004) RY*(11) C 4 s( 42.26%)p 0.09( 3.64%)d 1.28( 54.10%) 109. (0.00002) RY*(12) C 4 s( 11.44%)p 6.09( 69.62%)d 1.66( 18.95%) 110. (0.00003) RY*(13) C 4 s( 9.17%)p 3.86( 35.39%)d 6.04( 55.44%) 111. (0.00000) RY*(14) C 4 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 112. (0.00000) RY*(15) C 4 s( 86.91%)p 0.14( 12.05%)d 0.01( 1.04%) 113. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 13.72%)d 6.29( 86.28%) 114. (0.00001) RY*(17) C 4 s( 0.86%)p41.13( 35.23%)d74.61( 63.91%) 115. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 60.16%)d 0.66( 39.84%) 116. (0.00000) RY*(19) C 4 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 117. (0.00000) RY*(20) C 4 s( 2.38%)p 3.73( 8.90%)d37.20( 88.72%) 118. (0.00001) RY*(21) C 4 s( 11.91%)p 3.46( 41.21%)d 3.94( 46.89%) 119. (0.00000) RY*(22) C 4 s( 24.99%)p 0.83( 20.63%)d 2.18( 54.38%) 120. (0.00562) RY*( 1) C 5 s( 1.86%)p47.72( 88.64%)d 5.12( 9.51%) -0.0000 -0.0146 0.1329 0.0251 0.0086 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0214 -0.9400 0.0180 -0.0443 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.1992 -0.0762 0.1186 -0.1885 121. (0.00196) RY*( 2) C 5 s( 0.00%)p 1.00( 92.15%)d 0.09( 7.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0125 0.9370 -0.1612 -0.1318 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.1808 -0.2140 -0.0000 -0.0000 0.0000 0.0000 122. (0.00178) RY*( 3) C 5 s( 0.00%)p 1.00( 36.76%)d 1.72( 63.24%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0201 -0.2863 -0.5124 0.1508 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7064 -0.3651 0.0000 -0.0000 0.0000 0.0000 123. (0.00124) RY*( 4) C 5 s( 48.28%)p 0.26( 12.58%)d 0.81( 39.14%) 0.0000 0.0019 0.6921 -0.0521 -0.0336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0060 0.2197 0.2095 -0.1831 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.1550 -0.0252 0.6056 0.0007 124. (0.00082) RY*( 5) C 5 s( 0.00%)p 1.00( 60.55%)d 0.65( 39.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0049 0.7740 -0.0531 0.0601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0070 -0.0172 0.5779 -0.2453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 125. (0.00081) RY*( 6) C 5 s( 48.96%)p 0.07( 3.50%)d 0.97( 47.54%) 0.0000 0.0057 0.6971 0.0449 0.0405 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0023 -0.0175 -0.1829 0.0352 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.1315 -0.0044 -0.6768 -0.0025 126. (0.00051) RY*( 7) C 5 s( 0.00%)p 1.00( 3.15%)d30.77( 96.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0068 -0.0458 -0.1539 -0.0753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3614 0.8815 -0.0188 -0.2458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 127. (0.00040) RY*( 8) C 5 s( 0.00%)p 1.00( 32.46%)d 2.08( 67.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0066 0.1913 0.4810 0.2378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1150 0.2804 0.0947 0.7580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 128. (0.00016) RY*( 9) C 5 s( 18.54%)p 2.53( 46.83%)d 1.87( 34.63%) -0.0000 -0.0133 0.0881 0.4110 -0.0923 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0070 0.0077 -0.2895 0.6200 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.3703 -0.2964 0.2972 -0.1818 129. (0.00011) RY*(10) C 5 s( 4.79%)p 5.05( 24.18%)d14.82( 71.03%) 0.0000 0.0277 -0.0252 0.1961 0.0897 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0047 0.2053 -0.4337 0.1072 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7925 0.0284 -0.0429 -0.2821 130. (0.00009) RY*(11) C 5 s( 0.00%)p 1.00( 15.20%)d 5.58( 84.80%) 131. (0.00007) RY*(12) C 5 s( 1.30%)p16.63( 21.55%)d59.53( 77.15%) 132. (0.00005) RY*(13) C 5 s( 0.00%)p 1.00( 65.70%)d 0.52( 34.30%) 133. (0.00002) RY*(14) C 5 s( 25.86%)p 2.26( 58.48%)d 0.61( 15.66%) 134. (0.00002) RY*(15) C 5 s( 0.00%)p 1.00( 90.21%)d 0.11( 9.79%) 135. (0.00002) RY*(16) C 5 s( 52.53%)p 0.71( 37.15%)d 0.20( 10.32%) 136. (0.00000) RY*(17) C 5 s( 0.00%)p 1.00( 95.96%)d 0.04( 4.04%) 137. (0.00000) RY*(18) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 138. (0.00000) RY*(19) C 5 s( 93.70%)p 0.06( 5.38%)d 0.01( 0.92%) 139. (0.00000) RY*(20) C 5 s( 4.32%)p 0.40( 1.74%)d21.74( 93.94%) 140. (0.00000) RY*(21) C 5 s( 0.00%)p 1.00( 34.95%)d 1.86( 65.05%) 141. (0.00000) RY*(22) C 5 s( 0.00%)p 1.00( 72.95%)d 0.37( 27.05%) 142. (0.00585) RY*( 1) C 6 s( 0.19%)p99.99( 89.72%)d52.68( 10.09%) 0.0000 -0.0209 0.0321 0.0155 0.0144 -0.0000 -0.0000 -0.0000 -0.0000 0.0258 -0.7620 0.0913 -0.0284 0.0113 -0.5525 -0.0357 0.0086 -0.0000 -0.0000 -0.0000 -0.0000 0.0924 -0.2754 0.0031 0.0552 -0.0518 0.1038 143. (0.00198) RY*( 2) C 6 s( 0.31%)p99.99( 98.56%)d 3.60( 1.13%) 0.0000 0.0086 0.0495 0.0245 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.0195 0.5458 -0.0967 -0.0261 -0.0353 -0.7943 0.1331 0.1656 -0.0000 -0.0000 -0.0000 -0.0000 -0.0422 0.0490 -0.0578 0.0482 0.0261 0.0271 144. (0.00094) RY*( 3) C 6 s( 0.00%)p 1.00( 79.48%)d 0.26( 20.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8657 0.1955 0.0846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4101 -0.0317 0.0201 -0.1887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 145. (0.00086) RY*( 4) C 6 s( 51.31%)p 0.09( 4.40%)d 0.86( 44.30%) -0.0000 0.0066 0.7151 -0.0204 0.0356 0.0000 0.0000 0.0000 0.0000 -0.0111 -0.1659 -0.0447 0.0452 -0.0079 -0.0260 -0.0296 0.1032 0.0000 0.0000 0.0000 0.0000 -0.4875 0.3145 0.1979 -0.1570 0.1759 -0.1081 146. (0.00047) RY*( 5) C 6 s( 24.92%)p 1.15( 28.71%)d 1.86( 46.37%) -0.0000 0.0088 0.4957 -0.0569 0.0101 -0.0000 -0.0000 -0.0000 -0.0000 -0.0127 0.1703 -0.0353 0.1454 -0.0296 0.0448 -0.4744 0.0873 -0.0000 -0.0000 -0.0000 -0.0000 0.3087 -0.3044 -0.2036 -0.0569 -0.4795 -0.0343 147. (0.00041) RY*( 6) C 6 s( 0.00%)p 1.00( 2.15%)d45.55( 97.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0076 0.1040 0.0837 0.0600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1688 -0.3565 0.8272 0.3724 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 148. (0.00036) RY*( 7) C 6 s( 7.82%)p 5.60( 43.84%)d 6.18( 48.33%) 0.0000 -0.0044 -0.0047 0.2790 0.0194 0.0000 0.0000 0.0000 0.0000 0.0048 0.0918 0.3105 -0.3562 0.0016 0.0516 -0.1964 0.4067 0.0000 0.0000 0.0000 0.0000 0.0794 -0.3756 0.1262 -0.1900 0.4191 -0.3290 149. (0.00019) RY*( 8) C 6 s( 0.00%)p 1.00( 45.34%)d 1.21( 54.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 -0.4285 0.4950 -0.1573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4442 -0.2120 0.2384 -0.4975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 150. (0.00015) RY*( 9) C 6 s( 9.01%)p 5.27( 47.47%)d 4.83( 43.51%) -0.0000 0.0182 0.1971 -0.1737 0.1442 -0.0000 -0.0000 -0.0000 -0.0000 -0.0243 -0.0214 -0.3429 -0.3907 0.0070 0.0783 0.4235 0.1335 -0.0000 -0.0000 -0.0000 -0.0000 0.4508 -0.0193 0.4312 -0.1440 -0.1302 0.0893 151. (0.00006) RY*(10) C 6 s( 16.64%)p 3.65( 60.79%)d 1.36( 22.57%) 152. (0.00004) RY*(11) C 6 s( 42.26%)p 0.09( 3.64%)d 1.28( 54.10%) 153. (0.00002) RY*(12) C 6 s( 11.44%)p 6.09( 69.61%)d 1.66( 18.95%) 154. (0.00003) RY*(13) C 6 s( 9.17%)p 3.86( 35.39%)d 6.04( 55.44%) 155. (0.00000) RY*(14) C 6 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 156. (0.00000) RY*(15) C 6 s( 86.91%)p 0.14( 12.06%)d 0.01( 1.03%) 157. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 12.73%)d 6.85( 87.27%) 158. (0.00001) RY*(17) C 6 s( 0.86%)p41.14( 35.23%)d74.62( 63.91%) 159. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 61.14%)d 0.64( 38.86%) 160. (0.00000) RY*(19) C 6 s( 0.00%)p 1.00( 98.88%)d 0.01( 1.12%) 161. (0.00000) RY*(20) C 6 s( 2.38%)p 3.73( 8.90%)d37.23( 88.72%) 162. (0.00001) RY*(21) C 6 s( 11.91%)p 3.46( 41.21%)d 3.94( 46.88%) 163. (0.00000) RY*(22) C 6 s( 24.99%)p 0.83( 20.63%)d 2.18( 54.38%) 164. (0.00056) RY*( 1) H 7 s( 99.21%)p 0.01( 0.79%) -0.0020 0.9960 -0.0023 0.0000 -0.0861 0.0228 165. (0.00024) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 166. (0.00016) RY*( 3) H 7 s( 93.32%)p 0.07( 6.68%) 0.0046 0.0154 0.9659 0.0000 0.1958 0.1689 167. (0.00005) RY*( 4) H 7 s( 4.72%)p20.20( 95.28%) 168. (0.00005) RY*( 5) H 7 s( 2.81%)p34.62( 97.19%) 169. (0.00680) RY*( 1) C 8 s( 0.00%)p 1.00( 99.11%)d 0.01( 0.89%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.9951 0.0285 -0.0053 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0884 0.0324 -0.0000 0.0000 0.0000 0.0000 170. (0.00255) RY*( 2) C 8 s( 0.00%)p 1.00( 97.58%)d 0.02( 2.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0136 0.9751 -0.1299 0.0887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0544 0.1457 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 171. (0.00127) RY*( 3) C 8 s( 0.00%)p 1.00( 5.82%)d16.19( 94.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0387 -0.0970 -0.1924 0.1012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9687 0.0581 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 172. (0.00120) RY*( 4) C 8 s( 81.88%)p 0.17( 14.13%)d 0.05( 3.99%) 0.0000 0.0199 0.9028 -0.0132 0.0568 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0464 0.2690 0.0137 -0.2581 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.1204 0.1526 -0.0391 0.0245 173. (0.00074) RY*( 5) C 8 s( 7.10%)p11.71( 83.19%)d 1.37( 9.71%) -0.0000 -0.0347 0.2563 -0.0121 -0.0634 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0043 -0.8967 0.1524 0.0681 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.1362 0.1410 0.2383 0.0435 174. (0.00044) RY*( 6) C 8 s( 0.00%)p 1.00( 51.16%)d 0.95( 48.84%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0289 -0.0662 0.5864 -0.4031 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6374 -0.2866 -0.0000 -0.0000 -0.0000 0.0000 175. (0.00020) RY*( 7) C 8 s( 0.00%)p 1.00( 41.49%)d 1.41( 58.51%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0225 -0.0530 -0.6016 0.2227 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7516 0.1419 0.0000 0.0000 -0.0000 -0.0000 176. (0.00015) RY*( 8) C 8 s( 20.54%)p 0.57( 11.77%)d 3.30( 67.68%) 0.0000 0.0097 -0.0099 0.4505 0.0480 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0109 -0.0601 0.1388 0.3078 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.2630 0.3420 -0.6710 -0.2012 177. (0.00008) RY*( 9) C 8 s( 7.67%)p 7.70( 59.07%)d 4.34( 33.26%) 178. (0.00007) RY*(10) C 8 s( 41.39%)p 1.36( 56.23%)d 0.06( 2.38%) 179. (0.00005) RY*(11) C 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 180. (0.00002) RY*(12) C 8 s( 19.11%)p 1.23( 23.59%)d 3.00( 57.31%) 181. (0.00000) RY*(13) C 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 182. (0.00000) RY*(14) C 8 s( 0.00%)p 1.00( 95.83%)d 0.04( 4.17%) 183. (0.00000) RY*(15) C 8 s( 0.00%)p 1.00( 98.63%)d 0.01( 1.37%) 184. (0.00000) RY*(16) C 8 s( 0.00%)p 1.00( 2.04%)d48.12( 97.96%) 185. (0.00000) RY*(17) C 8 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 186. (0.00000) RY*(18) C 8 s( 0.00%)p 1.00( 9.74%)d 9.26( 90.26%) 187. (0.00000) RY*(19) C 8 s( 15.52%)p 0.06( 0.93%)d 5.38( 83.54%) 188. (0.00000) RY*(20) C 8 s( 49.49%)p 0.94( 46.69%)d 0.08( 3.82%) 189. (0.00000) RY*(21) C 8 s( 54.96%)p 0.02( 1.07%)d 0.80( 43.98%) 190. (0.00000) RY*(22) C 8 s( 2.36%)p 1.46( 3.43%)d39.96( 94.21%) 191. (0.00629) RY*( 1) N 9 s( 1.00%)p98.53( 98.50%)d 0.50( 0.50%) 0.0000 0.0444 -0.0323 0.0826 -0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0374 0.9835 0.0699 -0.1075 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0006 0.0011 0.0375 0.0595 192. (0.00568) RY*( 2) N 9 s( 0.00%)p 1.00( 9.38%)d 9.66( 90.62%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0258 0.2194 -0.2111 -0.0220 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9511 -0.0389 0.0000 -0.0000 -0.0000 0.0000 193. (0.00563) RY*( 3) N 9 s( 0.00%)p 1.00( 8.28%)d11.08( 91.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0259 0.2077 -0.1966 -0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9564 -0.0493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 194. (0.00133) RY*( 4) N 9 s( 90.84%)p 0.07( 6.65%)d 0.03( 2.51%) 0.0000 0.0065 0.9476 -0.0804 -0.0623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0425 0.0621 -0.1823 0.1661 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0029 -0.0039 0.1555 -0.0305 195. (0.00030) RY*( 5) N 9 s( 0.00%)p 1.00( 90.00%)d 0.11( 10.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0097 0.8675 0.3837 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0935 0.3022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 196. (0.00005) RY*( 6) N 9 s( 0.00%)p 1.00( 89.86%)d 0.11( 10.14%) 197. (0.00005) RY*( 7) N 9 s( 9.89%)p 5.79( 57.29%)d 3.32( 32.81%) 198. (0.00002) RY*( 8) N 9 s( 91.48%)p 0.04( 3.97%)d 0.05( 4.55%) 199. (0.00002) RY*( 9) N 9 s( 6.86%)p11.71( 80.34%)d 1.87( 12.80%) 200. (0.00002) RY*(10) N 9 s( 0.00%)p 1.00( 6.39%)d14.65( 93.61%) 201. (0.00002) RY*(11) N 9 s( 3.66%)p 8.36( 30.61%)d17.95( 65.73%) 202. (0.00000) RY*(12) N 9 s( 94.10%)p 0.03( 3.17%)d 0.03( 2.73%) 203. (0.00000) RY*(13) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 204. (0.00000) RY*(14) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 205. (0.00000) RY*(15) N 9 s( 0.00%)p 1.00( 96.42%)d 0.04( 3.58%) 206. (0.00000) RY*(16) N 9 s( 0.00%)p 1.00( 8.75%)d10.43( 91.25%) 207. (0.00000) RY*(17) N 9 s( 0.00%)p 1.00( 98.03%)d 0.02( 1.97%) 208. (0.00000) RY*(18) N 9 s( 0.00%)p 1.00( 93.10%)d 0.07( 6.90%) 209. (0.00000) RY*(19) N 9 s( 0.29%)p 2.63( 0.77%)d99.99( 98.94%) 210. (0.00000) RY*(20) N 9 s( 0.27%)p 3.41( 0.93%)d99.99( 98.80%) 211. (0.00000) RY*(21) N 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 212. (0.00000) RY*(22) N 9 s( 1.75%)p10.10( 17.72%)d45.92( 80.53%) 213. (0.00434) RY*( 1) O 10 s( 0.00%)p 1.00( 95.70%)d 0.04( 4.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0045 0.9768 -0.0536 -0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1784 0.1056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 214. (0.00404) RY*( 2) O 10 s( 0.00%)p 1.00( 95.94%)d 0.04( 4.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0044 0.9758 -0.0825 -0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1667 0.1130 0.0000 0.0000 0.0000 0.0000 215. (0.00067) RY*( 3) O 10 s( 90.72%)p 0.07( 6.80%)d 0.03( 2.48%) -0.0000 0.0128 0.9491 -0.0770 -0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0531 -0.1062 -0.0131 0.2318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 0.1392 -0.0736 216. (0.00011) RY*( 4) O 10 s( 2.64%)p31.56( 83.42%)d 5.27( 13.94%) 0.0000 -0.0202 0.0605 0.1458 -0.0333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0412 0.8778 -0.2475 -0.0260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.3733 0.0043 217. (0.00000) RY*( 5) O 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 218. (0.00000) RY*( 6) O 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 219. (0.00000) RY*( 7) O 10 s( 99.89%)p 0.00( 0.09%)d 0.00( 0.02%) 220. (0.00000) RY*( 8) O 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 221. (0.00000) RY*( 9) O 10 s( 0.00%)p 1.00(100.00%) 222. (0.00001) RY*(10) O 10 s( 97.58%)p 0.02( 2.19%)d 0.00( 0.23%) 223. (0.00000) RY*(11) O 10 s( 0.21%)p99.99( 98.93%)d 4.00( 0.86%) 224. (0.00001) RY*(12) O 10 s( 5.49%)p17.21( 94.49%)d 0.00( 0.02%) 225. (0.00000) RY*(13) O 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 226. (0.00000) RY*(14) O 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 227. (0.00000) RY*(15) O 10 s( 0.00%)p 1.00( 3.39%)d28.46( 96.61%) 228. (0.00000) RY*(16) O 10 s( 0.00%)p 1.00( 1.08%)d91.45( 98.92%) 229. (0.00000) RY*(17) O 10 s( 0.00%)p 1.00( 2.99%)d32.47( 97.01%) 230. (0.00000) RY*(18) O 10 s( 0.00%)p 1.00( 1.24%)d79.40( 98.76%) 231. (0.00000) RY*(19) O 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 232. (0.00000) RY*(20) O 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 233. (0.00001) RY*(21) O 10 s( 2.70%)p 5.34( 14.43%)d30.65( 82.87%) 234. (0.00000) RY*(22) O 10 s( 0.51%)p 0.10( 0.05%)d99.99( 99.44%) 235. (0.00056) RY*( 1) H 11 s( 99.21%)p 0.01( 0.79%) -0.0020 0.9960 -0.0023 0.0000 0.0861 0.0228 236. (0.00024) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 237. (0.00016) RY*( 3) H 11 s( 93.32%)p 0.07( 6.68%) 0.0046 0.0154 0.9659 0.0000 -0.1958 0.1689 238. (0.00005) RY*( 4) H 11 s( 4.72%)p20.20( 95.28%) 239. (0.00005) RY*( 5) H 11 s( 2.81%)p34.62( 97.19%) 240. (0.00048) RY*( 1) H 12 s( 98.02%)p 0.02( 1.98%) 0.0031 0.9900 0.0113 0.0000 -0.1037 -0.0953 241. (0.00020) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 242. (0.00016) RY*( 3) H 12 s( 93.85%)p 0.07( 6.15%) 0.0042 -0.0447 0.9677 0.0000 -0.2247 -0.1050 243. (0.00005) RY*( 4) H 12 s( 0.14%)p99.99( 99.86%) 244. (0.00004) RY*( 5) H 12 s( 8.04%)p11.44( 91.96%) 245. (0.00046) RY*( 1) H 13 s( 97.46%)p 0.03( 2.54%) 0.0036 0.9871 0.0154 0.0000 -0.0000 -0.1595 246. (0.00020) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 247. (0.00016) RY*( 3) H 13 s( 94.39%)p 0.06( 5.61%) 0.0040 -0.0534 0.9701 0.0000 0.0000 -0.2369 248. (0.00005) RY*( 4) H 13 s( 0.00%)p 1.00(100.00%) 249. (0.00003) RY*( 5) H 13 s( 8.20%)p11.20( 91.80%) 250. (0.00048) RY*( 1) H 14 s( 98.02%)p 0.02( 1.98%) 0.0031 0.9900 0.0113 0.0000 0.1037 -0.0953 251. (0.00020) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 252. (0.00016) RY*( 3) H 14 s( 93.85%)p 0.07( 6.15%) 0.0042 -0.0447 0.9677 0.0000 0.2247 -0.1050 253. (0.00005) RY*( 4) H 14 s( 0.14%)p99.99( 99.86%) 254. (0.00004) RY*( 5) H 14 s( 8.04%)p11.44( 91.96%) 255. (0.01610) BD*( 1) C 1 - C 2 ( 49.88%) 0.7063* C 1 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) -0.0000 -0.5979 0.0128 0.0003 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.6783 0.0043 -0.0124 0.0009 0.4231 -0.0438 -0.0019 -0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0122 -0.0098 0.0291 -0.0022 -0.0011 0.0053 ( 50.12%) -0.7079* C 2 s( 35.63%)p 1.80( 64.26%)d 0.00( 0.11%) -0.0000 -0.5968 0.0122 0.0003 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.7058 0.0370 0.0076 0.0001 -0.3771 -0.0255 0.0099 -0.0019 -0.0000 -0.0000 -0.0000 -0.0000 -0.0174 -0.0083 0.0249 -0.0010 -0.0091 0.0081 256. (0.32837) BD*( 2) C 1 - C 2 ( 49.70%) 0.7050* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 -0.0160 -0.0148 -0.0022 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0166 0.0051 -0.0039 0.0025 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 50.30%) -0.7092* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 -0.0174 -0.0151 -0.0021 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0056 -0.0049 -0.0162 -0.0031 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 257. (0.01519) BD*( 1) C 1 - C 6 ( 50.25%) 0.7089* C 1 s( 35.62%)p 1.80( 64.27%)d 0.00( 0.12%) 0.0001 0.5967 -0.0118 -0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 0.0269 -0.0406 0.0043 -0.0017 0.7999 -0.0188 -0.0119 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0049 0.0014 -0.0139 0.0093 0.0284 0.0071 ( 49.75%) -0.7053* C 6 s( 36.32%)p 1.75( 63.57%)d 0.00( 0.11%) -0.0001 0.6024 -0.0169 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0184 -0.0396 0.0053 -0.0018 -0.7959 0.0170 0.0100 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0063 -0.0015 -0.0125 0.0083 0.0274 0.0075 258. (0.01369) BD*( 1) C 1 - H 14 ( 39.34%) 0.6272* C 1 s( 28.49%)p 2.51( 71.46%)d 0.00( 0.04%) 0.0004 -0.5334 -0.0205 -0.0004 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.7325 -0.0152 -0.0018 0.0015 0.4217 0.0072 0.0015 -0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0148 0.0081 0.0102 0.0062 0.0030 0.0028 ( 60.66%) -0.7788* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0003 -0.0009 -0.0000 0.0179 -0.0100 259. (0.01610) BD*( 1) C 2 - C 3 ( 50.12%) 0.7079* C 2 s( 35.63%)p 1.80( 64.26%)d 0.00( 0.11%) 0.0000 0.5968 -0.0122 -0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 -0.7058 0.0370 0.0076 0.0001 0.3771 0.0255 -0.0099 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.0083 -0.0249 0.0010 0.0091 -0.0081 ( 49.88%) -0.7063* C 3 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0128 -0.0003 -0.0001 0.0000 0.0000 0.0000 0.0000 0.6783 0.0043 -0.0124 0.0009 -0.4231 0.0438 0.0019 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0098 -0.0291 0.0022 0.0011 -0.0053 260. (0.01373) BD*( 1) C 2 - H 13 ( 39.43%) 0.6279* C 2 s( 28.63%)p 2.49( 71.33%)d 0.00( 0.05%) -0.0004 0.5346 0.0202 0.0004 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.8444 -0.0163 -0.0023 0.0019 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0023 0.0014 0.0180 0.0109 ( 60.57%) -0.7783* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0003 0.0010 -0.0000 -0.0000 0.0208 261. (0.01519) BD*( 1) C 3 - C 4 ( 50.25%) 0.7089* C 3 s( 35.62%)p 1.80( 64.27%)d 0.00( 0.12%) 0.0001 0.5967 -0.0118 -0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0269 0.0406 -0.0043 0.0017 0.7999 -0.0188 -0.0119 0.0010 0.0000 0.0000 0.0000 0.0000 0.0049 -0.0014 -0.0139 0.0093 0.0284 0.0071 ( 49.75%) -0.7053* C 4 s( 36.32%)p 1.75( 63.57%)d 0.00( 0.11%) -0.0001 0.6024 -0.0169 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0184 0.0396 -0.0053 0.0018 -0.7959 0.0170 0.0100 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0063 0.0015 -0.0125 0.0083 0.0274 0.0075 262. (0.30721) BD*( 2) C 3 - C 4 ( 49.71%) 0.7051* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9995 -0.0174 -0.0166 -0.0029 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0106 -0.0005 -0.0136 -0.0055 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 50.29%) -0.7091* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 -0.0155 -0.0174 -0.0017 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0115 0.0002 0.0122 0.0070 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 263. (0.01369) BD*( 1) C 3 - H 12 ( 39.34%) 0.6272* C 3 s( 28.49%)p 2.51( 71.46%)d 0.00( 0.04%) -0.0004 0.5334 0.0205 0.0004 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.7325 -0.0152 -0.0018 0.0015 -0.4217 -0.0072 -0.0015 0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0148 0.0081 -0.0102 -0.0062 -0.0030 -0.0028 ( 60.66%) -0.7788* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0003 0.0009 -0.0000 0.0179 0.0100 264. (0.02714) BD*( 1) C 4 - C 5 ( 52.00%) 0.7211* C 4 s( 34.72%)p 1.88( 65.15%)d 0.00( 0.13%) 0.0002 0.5892 -0.0096 -0.0006 0.0012 0.0000 0.0000 0.0000 0.0000 0.6818 0.0055 -0.0128 0.0023 0.4304 -0.0341 -0.0055 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0127 0.0105 -0.0312 0.0025 0.0030 -0.0066 ( 48.00%) -0.6928* C 5 s( 35.54%)p 1.81( 64.39%)d 0.00( 0.07%) -0.0001 0.5961 -0.0014 0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.7068 0.0143 0.0066 0.0012 -0.3792 -0.0191 0.0035 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0027 0.0135 -0.0165 -0.0136 0.0051 -0.0030 265. (0.01251) BD*( 1) C 4 - H 11 ( 39.12%) 0.6255* C 4 s( 28.83%)p 2.47( 71.13%)d 0.00( 0.05%) -0.0004 0.5365 0.0210 0.0007 -0.0009 -0.0000 -0.0000 -0.0000 -0.0000 -0.7298 -0.0072 -0.0026 0.0023 0.4226 0.0110 -0.0005 -0.0019 -0.0000 -0.0000 -0.0000 -0.0000 -0.0126 -0.0097 -0.0128 -0.0044 -0.0031 -0.0020 ( 60.88%) -0.7803* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0006 0.0008 -0.0000 0.0185 -0.0106 266. (0.02714) BD*( 1) C 5 - C 6 ( 48.00%) 0.6928* C 5 s( 35.54%)p 1.81( 64.39%)d 0.00( 0.07%) 0.0001 -0.5961 0.0014 -0.0004 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.7068 0.0143 0.0066 0.0012 0.3792 0.0191 -0.0035 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0027 0.0135 0.0165 0.0136 -0.0051 0.0030 ( 52.00%) -0.7211* C 6 s( 34.72%)p 1.88( 65.15%)d 0.00( 0.13%) -0.0002 -0.5892 0.0096 0.0006 -0.0012 -0.0000 -0.0000 -0.0000 -0.0000 0.6818 0.0055 -0.0128 0.0023 -0.4304 0.0341 0.0055 0.0007 -0.0000 -0.0000 -0.0000 -0.0000 0.0127 0.0105 0.0312 -0.0025 -0.0030 0.0066 267. (0.40365) BD*( 2) C 5 - C 6 ( 46.56%) 0.6823* C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 -0.0025 -0.0128 -0.0053 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0032 -0.0077 -0.0036 0.0055 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 53.44%) -0.7311* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 -0.0109 -0.0162 -0.0022 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0182 0.0046 0.0002 -0.0011 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 268. (0.02257) BD*( 1) C 5 - C 8 ( 49.59%) 0.7042* C 5 s( 28.78%)p 2.47( 71.15%)d 0.00( 0.07%) 0.0001 -0.5365 0.0010 0.0011 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.8435 -0.0053 0.0067 0.0035 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0096 -0.0011 -0.0095 -0.0223 ( 50.41%) -0.7100* C 8 s( 56.96%)p 0.76( 43.02%)d 0.00( 0.02%) 0.0005 -0.7544 -0.0226 -0.0004 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6556 0.0133 -0.0140 -0.0061 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0017 -0.0030 -0.0118 0.0087 269. (0.01251) BD*( 1) C 6 - H 7 ( 39.12%) 0.6255* C 6 s( 28.83%)p 2.47( 71.13%)d 0.00( 0.05%) 0.0004 -0.5365 -0.0210 -0.0007 0.0009 -0.0000 -0.0000 -0.0000 -0.0000 -0.7298 -0.0072 -0.0026 0.0023 -0.4226 -0.0110 0.0005 0.0019 -0.0000 -0.0000 -0.0000 -0.0000 -0.0126 -0.0097 0.0128 0.0044 0.0031 0.0020 ( 60.88%) -0.7803* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0006 -0.0008 -0.0000 0.0185 0.0106 270. (0.02781) BD*( 1) C 8 - N 9 ( 61.63%) 0.7851* C 8 s( 43.03%)p 1.32( 56.88%)d 0.00( 0.09%) -0.0002 0.6547 -0.0401 -0.0002 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7532 -0.0363 -0.0094 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0014 -0.0018 0.0265 -0.0148 ( 38.37%) -0.6194* N 9 s( 58.68%)p 0.70( 41.29%)d 0.00( 0.03%) 0.0000 0.7657 0.0218 0.0020 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.6423 -0.0106 -0.0118 -0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0001 0.0001 0.0114 0.0136 271. (0.27948) BD*( 2) C 8 - N 9 ( 57.90%) 0.7609* C 8 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0021 0.0082 -0.0015 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0367 0.0005 -0.0000 -0.0000 -0.0000 0.0000 ( 42.10%) -0.6488* N 9 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0082 -0.0011 0.0017 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0293 -0.0017 0.0000 -0.0000 -0.0000 0.0000 272. (0.32857) BD*( 3) C 8 - N 9 ( 58.71%) 0.7662* C 8 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0152 0.0114 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0402 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 41.29%) -0.6426* N 9 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0089 -0.0012 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0293 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 273. (0.00794) BD*( 1) N 9 - O 10 ( 49.86%) 0.7061* N 9 s( 41.16%)p 1.43( 58.77%)d 0.00( 0.06%) 0.0001 -0.6405 0.0365 0.0020 0.0013 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.7641 0.0616 -0.0012 0.0091 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0227 -0.0112 ( 50.14%) -0.7081* O 10 s( 24.35%)p 3.10( 75.51%)d 0.01( 0.15%) 0.0000 -0.4903 0.0553 0.0006 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8678 -0.0432 -0.0093 -0.0030 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0362 -0.0123 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 ======================================================================================== 2. BD ( 2) C 1 - C 2 120.1 270.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 1) C 1 - C 6 0.3 90.0 0.8 270.0 1.1 178.7 270.0 1.0 7. BD ( 1) C 3 - C 4 0.3 270.0 0.8 90.0 1.1 178.7 90.0 1.0 8. BD ( 2) C 3 - C 4 0.3 270.0 90.0 0.0 90.0 90.0 0.0 90.0 13. BD ( 2) C 5 - C 6 120.3 90.0 90.0 0.0 90.0 90.0 0.0 90.0 17. BD ( 2) C 8 - N 9 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 18. BD ( 3) C 8 - N 9 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 30. LP ( 2) O 10 -- -- 90.0 90.0 -- -- -- -- 31. LP ( 3) O 10 -- -- 90.0 0.0 -- -- -- -- 256. BD*( 2) C 1 - C 2 120.1 270.0 90.0 0.0 90.0 90.0 0.0 90.0 262. BD*( 2) C 3 - C 4 0.3 270.0 90.0 0.0 90.0 90.0 0.0 90.0 267. BD*( 2) C 5 - C 6 120.3 90.0 90.0 0.0 90.0 90.0 0.0 90.0 271. BD*( 2) C 8 - N 9 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 272. BD*( 3) C 8 - N 9 0.0 0.0 90.0 0.0 90.0 90.0 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 - C 2 / 76. RY*( 1) C 3 1.29 1.97 0.045 1. BD ( 1) C 1 - C 2 / 77. RY*( 2) C 3 1.36 2.05 0.047 1. BD ( 1) C 1 - C 2 /142. RY*( 1) C 6 1.12 2.01 0.043 1. BD ( 1) C 1 - C 2 /143. RY*( 2) C 6 1.68 1.85 0.050 1. BD ( 1) C 1 - C 2 /257. BD*( 1) C 1 - C 6 2.79 1.28 0.053 1. BD ( 1) C 1 - C 2 /258. BD*( 1) C 1 - H 14 0.99 1.14 0.030 1. BD ( 1) C 1 - C 2 /259. BD*( 1) C 2 - C 3 2.63 1.27 0.052 1. BD ( 1) C 1 - C 2 /260. BD*( 1) C 2 - H 13 0.94 1.14 0.029 1. BD ( 1) C 1 - C 2 /263. BD*( 1) C 3 - H 12 2.49 1.14 0.048 1. BD ( 1) C 1 - C 2 /269. BD*( 1) C 6 - H 7 2.53 1.13 0.048 2. BD ( 2) C 1 - C 2 / 78. RY*( 3) C 3 1.31 0.72 0.030 2. BD ( 2) C 1 - C 2 /144. RY*( 3) C 6 0.57 0.82 0.021 2. BD ( 2) C 1 - C 2 /262. BD*( 2) C 3 - C 4 19.73 0.28 0.067 2. BD ( 2) C 1 - C 2 /267. BD*( 2) C 5 - C 6 22.25 0.27 0.070 3. BD ( 1) C 1 - C 6 / 54. RY*( 1) C 2 1.36 1.98 0.046 3. BD ( 1) C 1 - C 6 / 55. RY*( 2) C 2 1.29 2.07 0.046 3. BD ( 1) C 1 - C 6 /120. RY*( 1) C 5 1.16 2.12 0.044 3. BD ( 1) C 1 - C 6 /121. RY*( 2) C 5 1.23 2.14 0.046 3. BD ( 1) C 1 - C 6 /255. BD*( 1) C 1 - C 2 2.76 1.28 0.053 3. BD ( 1) C 1 - C 6 /258. BD*( 1) C 1 - H 14 0.95 1.14 0.030 3. BD ( 1) C 1 - C 6 /260. BD*( 1) C 2 - H 13 2.38 1.14 0.047 3. BD ( 1) C 1 - C 6 /266. BD*( 1) C 5 - C 6 2.91 1.25 0.054 3. BD ( 1) C 1 - C 6 /268. BD*( 1) C 5 - C 8 3.12 1.19 0.054 3. BD ( 1) C 1 - C 6 /269. BD*( 1) C 6 - H 7 1.04 1.14 0.031 4. BD ( 1) C 1 - H 14 / 54. RY*( 1) C 2 1.47 1.79 0.046 4. BD ( 1) C 1 - H 14 /142. RY*( 1) C 6 1.55 1.83 0.048 4. BD ( 1) C 1 - H 14 /164. RY*( 1) H 7 0.55 1.69 0.027 4. BD ( 1) C 1 - H 14 /255. BD*( 1) C 1 - C 2 0.59 1.09 0.023 4. BD ( 1) C 1 - H 14 /257. BD*( 1) C 1 - C 6 0.64 1.09 0.024 4. BD ( 1) C 1 - H 14 /259. BD*( 1) C 2 - C 3 3.76 1.09 0.057 4. BD ( 1) C 1 - H 14 /266. BD*( 1) C 5 - C 6 4.03 1.06 0.059 4. BD ( 1) C 1 - H 14 /269. BD*( 1) C 6 - H 7 0.51 0.95 0.020 5. BD ( 1) C 2 - C 3 / 32. RY*( 1) C 1 1.29 1.97 0.045 5. BD ( 1) C 2 - C 3 / 33. RY*( 2) C 1 1.36 2.05 0.047 5. BD ( 1) C 2 - C 3 / 98. RY*( 1) C 4 1.12 2.01 0.043 5. BD ( 1) C 2 - C 3 / 99. RY*( 2) C 4 1.68 1.85 0.050 5. BD ( 1) C 2 - C 3 /255. BD*( 1) C 1 - C 2 2.63 1.27 0.052 5. BD ( 1) C 2 - C 3 /258. BD*( 1) C 1 - H 14 2.49 1.14 0.048 5. BD ( 1) C 2 - C 3 /260. BD*( 1) C 2 - H 13 0.94 1.14 0.029 5. BD ( 1) C 2 - C 3 /261. BD*( 1) C 3 - C 4 2.79 1.28 0.053 5. BD ( 1) C 2 - C 3 /263. BD*( 1) C 3 - H 12 0.99 1.14 0.030 5. BD ( 1) C 2 - C 3 /265. BD*( 1) C 4 - H 11 2.53 1.13 0.048 6. BD ( 1) C 2 - H 13 / 32. RY*( 1) C 1 1.49 1.79 0.046 6. BD ( 1) C 2 - H 13 / 76. RY*( 1) C 3 1.49 1.79 0.046 6. BD ( 1) C 2 - H 13 /255. BD*( 1) C 1 - C 2 0.58 1.09 0.023 6. BD ( 1) C 2 - H 13 /257. BD*( 1) C 1 - C 6 3.80 1.09 0.058 6. BD ( 1) C 2 - H 13 /259. BD*( 1) C 2 - C 3 0.58 1.09 0.023 6. BD ( 1) C 2 - H 13 /261. BD*( 1) C 3 - C 4 3.80 1.09 0.058 7. BD ( 1) C 3 - C 4 / 54. RY*( 1) C 2 1.36 1.98 0.046 7. BD ( 1) C 3 - C 4 / 55. RY*( 2) C 2 1.29 2.07 0.046 7. BD ( 1) C 3 - C 4 /120. RY*( 1) C 5 1.16 2.12 0.044 7. BD ( 1) C 3 - C 4 /121. RY*( 2) C 5 1.23 2.14 0.046 7. BD ( 1) C 3 - C 4 /259. BD*( 1) C 2 - C 3 2.76 1.28 0.053 7. BD ( 1) C 3 - C 4 /260. BD*( 1) C 2 - H 13 2.38 1.14 0.047 7. BD ( 1) C 3 - C 4 /263. BD*( 1) C 3 - H 12 0.95 1.14 0.030 7. BD ( 1) C 3 - C 4 /264. BD*( 1) C 4 - C 5 2.91 1.25 0.054 7. BD ( 1) C 3 - C 4 /265. BD*( 1) C 4 - H 11 1.04 1.14 0.031 7. BD ( 1) C 3 - C 4 /268. BD*( 1) C 5 - C 8 3.12 1.19 0.054 8. BD ( 2) C 3 - C 4 / 56. RY*( 3) C 2 1.11 0.70 0.027 8. BD ( 2) C 3 - C 4 /256. BD*( 2) C 1 - C 2 20.30 0.28 0.068 8. BD ( 2) C 3 - C 4 /267. BD*( 2) C 5 - C 6 19.53 0.28 0.067 9. BD ( 1) C 3 - H 12 / 54. RY*( 1) C 2 1.47 1.79 0.046 9. BD ( 1) C 3 - H 12 / 98. RY*( 1) C 4 1.55 1.83 0.048 9. BD ( 1) C 3 - H 12 /235. RY*( 1) H 11 0.55 1.69 0.027 9. BD ( 1) C 3 - H 12 /255. BD*( 1) C 1 - C 2 3.76 1.09 0.057 9. BD ( 1) C 3 - H 12 /259. BD*( 1) C 2 - C 3 0.59 1.09 0.023 9. BD ( 1) C 3 - H 12 /261. BD*( 1) C 3 - C 4 0.64 1.09 0.024 9. BD ( 1) C 3 - H 12 /264. BD*( 1) C 4 - C 5 4.03 1.06 0.059 9. BD ( 1) C 3 - H 12 /265. BD*( 1) C 4 - H 11 0.51 0.95 0.020 10. BD ( 1) C 4 - C 5 / 76. RY*( 1) C 3 1.49 1.97 0.049 10. BD ( 1) C 4 - C 5 / 77. RY*( 2) C 3 1.34 2.05 0.047 10. BD ( 1) C 4 - C 5 /142. RY*( 1) C 6 1.07 2.01 0.042 10. BD ( 1) C 4 - C 5 /143. RY*( 2) C 6 0.62 1.85 0.030 10. BD ( 1) C 4 - C 5 /169. RY*( 1) C 8 1.64 1.55 0.045 10. BD ( 1) C 4 - C 5 /261. BD*( 1) C 3 - C 4 2.60 1.28 0.052 10. BD ( 1) C 4 - C 5 /263. BD*( 1) C 3 - H 12 2.24 1.14 0.045 10. BD ( 1) C 4 - C 5 /265. BD*( 1) C 4 - H 11 0.89 1.13 0.029 10. BD ( 1) C 4 - C 5 /266. BD*( 1) C 5 - C 6 4.20 1.25 0.065 10. BD ( 1) C 4 - C 5 /268. BD*( 1) C 5 - C 8 2.58 1.19 0.049 10. BD ( 1) C 4 - C 5 /269. BD*( 1) C 6 - H 7 2.16 1.13 0.044 10. BD ( 1) C 4 - C 5 /270. BD*( 1) C 8 - N 9 3.80 1.56 0.069 10. BD ( 1) C 4 - C 5 /271. BD*( 2) C 8 - N 9 1.70 0.76 0.034 11. BD ( 1) C 4 - H 11 / 76. RY*( 1) C 3 1.44 1.79 0.046 11. BD ( 1) C 4 - H 11 /120. RY*( 1) C 5 1.33 1.93 0.045 11. BD ( 1) C 4 - H 11 /122. RY*( 3) C 5 0.53 3.06 0.036 11. BD ( 1) C 4 - H 11 /259. BD*( 1) C 2 - C 3 3.79 1.09 0.057 11. BD ( 1) C 4 - H 11 /261. BD*( 1) C 3 - C 4 0.77 1.10 0.026 11. BD ( 1) C 4 - H 11 /263. BD*( 1) C 3 - H 12 0.52 0.96 0.020 11. BD ( 1) C 4 - H 11 /264. BD*( 1) C 4 - C 5 0.56 1.07 0.022 11. BD ( 1) C 4 - H 11 /266. BD*( 1) C 5 - C 6 4.07 1.07 0.059 12. BD ( 1) C 5 - C 6 / 32. RY*( 1) C 1 1.49 1.97 0.049 12. BD ( 1) C 5 - C 6 / 33. RY*( 2) C 1 1.34 2.05 0.047 12. BD ( 1) C 5 - C 6 / 98. RY*( 1) C 4 1.07 2.01 0.042 12. BD ( 1) C 5 - C 6 / 99. RY*( 2) C 4 0.62 1.85 0.030 12. BD ( 1) C 5 - C 6 /169. RY*( 1) C 8 1.64 1.55 0.045 12. BD ( 1) C 5 - C 6 /257. BD*( 1) C 1 - C 6 2.60 1.28 0.052 12. BD ( 1) C 5 - C 6 /258. BD*( 1) C 1 - H 14 2.24 1.14 0.045 12. BD ( 1) C 5 - C 6 /264. BD*( 1) C 4 - C 5 4.20 1.25 0.065 12. BD ( 1) C 5 - C 6 /265. BD*( 1) C 4 - H 11 2.16 1.13 0.044 12. BD ( 1) C 5 - C 6 /268. BD*( 1) C 5 - C 8 2.58 1.19 0.049 12. BD ( 1) C 5 - C 6 /269. BD*( 1) C 6 - H 7 0.89 1.13 0.029 12. BD ( 1) C 5 - C 6 /270. BD*( 1) C 8 - N 9 3.80 1.56 0.069 12. BD ( 1) C 5 - C 6 /271. BD*( 2) C 8 - N 9 1.70 0.76 0.034 13. BD ( 2) C 5 - C 6 / 34. RY*( 3) C 1 0.66 0.78 0.022 13. BD ( 2) C 5 - C 6 /100. RY*( 3) C 4 1.58 0.71 0.033 13. BD ( 2) C 5 - C 6 /170. RY*( 2) C 8 0.86 0.94 0.028 13. BD ( 2) C 5 - C 6 /171. RY*( 3) C 8 0.52 2.57 0.036 13. BD ( 2) C 5 - C 6 /256. BD*( 2) C 1 - C 2 18.96 0.29 0.066 13. BD ( 2) C 5 - C 6 /262. BD*( 2) C 3 - C 4 19.58 0.29 0.068 13. BD ( 2) C 5 - C 6 /272. BD*( 3) C 8 - N 9 23.78 0.31 0.078 14. BD ( 1) C 5 - C 8 / 98. RY*( 1) C 4 1.36 2.02 0.047 14. BD ( 1) C 5 - C 8 /120. RY*( 1) C 5 0.73 2.12 0.035 14. BD ( 1) C 5 - C 8 /142. RY*( 1) C 6 1.36 2.02 0.047 14. BD ( 1) C 5 - C 8 /176. RY*( 8) C 8 1.39 8.76 0.099 14. BD ( 1) C 5 - C 8 /178. RY*( 10) C 8 0.72 3.20 0.043 14. BD ( 1) C 5 - C 8 /187. RY*( 19) C 8 0.63 5.68 0.054 14. BD ( 1) C 5 - C 8 /189. RY*( 21) C 8 1.47 12.19 0.120 14. BD ( 1) C 5 - C 8 /191. RY*( 1) N 9 3.11 2.21 0.074 14. BD ( 1) C 5 - C 8 /194. RY*( 4) N 9 3.06 2.31 0.075 14. BD ( 1) C 5 - C 8 /215. RY*( 3) O 10 0.61 2.64 0.036 14. BD ( 1) C 5 - C 8 /257. BD*( 1) C 1 - C 6 2.26 1.29 0.048 14. BD ( 1) C 5 - C 8 /261. BD*( 1) C 3 - C 4 2.26 1.29 0.048 14. BD ( 1) C 5 - C 8 /264. BD*( 1) C 4 - C 5 2.23 1.26 0.047 14. BD ( 1) C 5 - C 8 /266. BD*( 1) C 5 - C 6 2.23 1.26 0.047 14. BD ( 1) C 5 - C 8 /270. BD*( 1) C 8 - N 9 13.95 1.57 0.132 14. BD ( 1) C 5 - C 8 /273. BD*( 1) N 9 - O 10 6.51 1.20 0.079 15. BD ( 1) C 6 - H 7 / 32. RY*( 1) C 1 1.44 1.79 0.046 15. BD ( 1) C 6 - H 7 /120. RY*( 1) C 5 1.33 1.93 0.045 15. BD ( 1) C 6 - H 7 /122. RY*( 3) C 5 0.53 3.06 0.036 15. BD ( 1) C 6 - H 7 /255. BD*( 1) C 1 - C 2 3.79 1.09 0.057 15. BD ( 1) C 6 - H 7 /257. BD*( 1) C 1 - C 6 0.77 1.10 0.026 15. BD ( 1) C 6 - H 7 /258. BD*( 1) C 1 - H 14 0.52 0.96 0.020 15. BD ( 1) C 6 - H 7 /264. BD*( 1) C 4 - C 5 4.07 1.07 0.059 15. BD ( 1) C 6 - H 7 /266. BD*( 1) C 5 - C 6 0.56 1.07 0.022 16. BD ( 1) C 8 - N 9 /123. RY*( 4) C 5 2.08 3.50 0.076 16. BD ( 1) C 8 - N 9 /191. RY*( 1) N 9 0.56 2.56 0.034 16. BD ( 1) C 8 - N 9 /215. RY*( 3) O 10 1.01 2.99 0.049 16. BD ( 1) C 8 - N 9 /268. BD*( 1) C 5 - C 8 7.85 1.55 0.099 16. BD ( 1) C 8 - N 9 /273. BD*( 1) N 9 - O 10 3.81 1.55 0.069 17. BD ( 2) C 8 - N 9 /122. RY*( 3) C 5 1.07 2.93 0.050 17. BD ( 2) C 8 - N 9 /214. RY*( 2) O 10 3.12 1.24 0.056 17. BD ( 2) C 8 - N 9 /264. BD*( 1) C 4 - C 5 2.62 0.94 0.044 17. BD ( 2) C 8 - N 9 /266. BD*( 1) C 5 - C 6 2.62 0.94 0.044 17. BD ( 2) C 8 - N 9 /271. BD*( 2) C 8 - N 9 3.50 0.45 0.038 18. BD ( 3) C 8 - N 9 /124. RY*( 5) C 5 0.88 1.52 0.033 18. BD ( 3) C 8 - N 9 /213. RY*( 1) O 10 3.04 1.20 0.054 18. BD ( 3) C 8 - N 9 /267. BD*( 2) C 5 - C 6 6.31 0.41 0.050 18. BD ( 3) C 8 - N 9 /272. BD*( 3) C 8 - N 9 3.03 0.45 0.035 19. BD ( 1) N 9 - O 10 /172. RY*( 4) C 8 0.97 2.24 0.042 19. BD ( 1) N 9 - O 10 /176. RY*( 8) C 8 0.89 9.13 0.080 19. BD ( 1) N 9 - O 10 /191. RY*( 1) N 9 0.73 2.58 0.039 19. BD ( 1) N 9 - O 10 /268. BD*( 1) C 5 - C 8 1.30 1.57 0.040 19. BD ( 1) N 9 - O 10 /270. BD*( 1) C 8 - N 9 6.79 1.94 0.103 20. CR ( 1) C 1 / 55. RY*( 2) C 2 1.48 11.40 0.116 20. CR ( 1) C 1 /143. RY*( 2) C 6 1.47 11.19 0.115 20. CR ( 1) C 1 /259. BD*( 1) C 2 - C 3 0.69 10.60 0.077 20. CR ( 1) C 1 /266. BD*( 1) C 5 - C 6 0.75 10.58 0.080 21. CR ( 1) C 2 / 33. RY*( 2) C 1 1.49 11.38 0.116 21. CR ( 1) C 2 / 77. RY*( 2) C 3 1.49 11.38 0.116 21. CR ( 1) C 2 /257. BD*( 1) C 1 - C 6 0.71 10.61 0.078 21. CR ( 1) C 2 /261. BD*( 1) C 3 - C 4 0.71 10.61 0.078 22. CR ( 1) C 3 / 55. RY*( 2) C 2 1.48 11.40 0.116 22. CR ( 1) C 3 / 99. RY*( 2) C 4 1.47 11.19 0.115 22. CR ( 1) C 3 /255. BD*( 1) C 1 - C 2 0.69 10.60 0.077 22. CR ( 1) C 3 /264. BD*( 1) C 4 - C 5 0.75 10.58 0.080 23. CR ( 1) C 4 / 77. RY*( 2) C 3 1.56 11.38 0.119 23. CR ( 1) C 4 /121. RY*( 2) C 5 1.44 11.47 0.115 23. CR ( 1) C 4 /259. BD*( 1) C 2 - C 3 0.74 10.61 0.079 23. CR ( 1) C 4 /266. BD*( 1) C 5 - C 6 0.80 10.58 0.083 23. CR ( 1) C 4 /268. BD*( 1) C 5 - C 8 0.73 10.52 0.079 24. CR ( 1) C 5 / 99. RY*( 2) C 4 1.41 11.22 0.112 24. CR ( 1) C 5 /143. RY*( 2) C 6 1.41 11.22 0.112 24. CR ( 1) C 5 /173. RY*( 5) C 8 0.81 11.74 0.087 24. CR ( 1) C 5 /257. BD*( 1) C 1 - C 6 0.61 10.65 0.072 24. CR ( 1) C 5 /261. BD*( 1) C 3 - C 4 0.61 10.65 0.072 24. CR ( 1) C 5 /270. BD*( 1) C 8 - N 9 3.31 10.93 0.171 25. CR ( 1) C 6 / 33. RY*( 2) C 1 1.56 11.38 0.119 25. CR ( 1) C 6 /121. RY*( 2) C 5 1.44 11.47 0.115 25. CR ( 1) C 6 /255. BD*( 1) C 1 - C 2 0.74 10.61 0.079 25. CR ( 1) C 6 /264. BD*( 1) C 4 - C 5 0.80 10.58 0.083 25. CR ( 1) C 6 /268. BD*( 1) C 5 - C 8 0.73 10.52 0.079 26. CR ( 1) C 8 /120. RY*( 1) C 5 1.25 11.49 0.107 26. CR ( 1) C 8 /191. RY*( 1) N 9 2.61 11.58 0.156 26. CR ( 1) C 8 /264. BD*( 1) C 4 - C 5 0.65 10.63 0.074 26. CR ( 1) C 8 /266. BD*( 1) C 5 - C 6 0.65 10.63 0.074 26. CR ( 1) C 8 /270. BD*( 1) C 8 - N 9 0.70 10.94 0.078 26. CR ( 1) C 8 /273. BD*( 1) N 9 - O 10 7.22 10.57 0.247 27. CR ( 1) N 9 /172. RY*( 4) C 8 2.45 15.42 0.174 27. CR ( 1) N 9 /173. RY*( 5) C 8 1.92 15.94 0.156 27. CR ( 1) N 9 /216. RY*( 4) O 10 0.69 15.53 0.093 27. CR ( 1) N 9 /268. BD*( 1) C 5 - C 8 3.56 14.76 0.206 27. CR ( 1) N 9 /270. BD*( 1) C 8 - N 9 2.86 15.13 0.187 27. CR ( 1) N 9 /273. BD*( 1) N 9 - O 10 1.14 14.76 0.116 28. CR ( 1) O 10 /191. RY*( 1) N 9 2.36 20.44 0.196 28. CR ( 1) O 10 /270. BD*( 1) C 8 - N 9 3.38 19.80 0.233 29. LP ( 1) O 10 /173. RY*( 5) C 8 0.53 2.44 0.032 29. LP ( 1) O 10 /176. RY*( 8) C 8 0.78 8.81 0.074 29. LP ( 1) O 10 /189. RY*( 21) C 8 0.70 12.25 0.083 29. LP ( 1) O 10 /191. RY*( 1) N 9 7.18 2.27 0.114 29. LP ( 1) O 10 /270. BD*( 1) C 8 - N 9 15.52 1.63 0.142 30. LP ( 2) O 10 /192. RY*( 2) N 9 4.25 2.33 0.096 30. LP ( 2) O 10 /196. RY*( 6) N 9 0.90 1.07 0.030 30. LP ( 2) O 10 /229. RY*( 17) O 10 0.53 2.34 0.034 30. LP ( 2) O 10 /271. BD*( 2) C 8 - N 9 68.80 0.32 0.132 31. LP ( 3) O 10 /193. RY*( 3) N 9 4.24 2.29 0.095 31. LP ( 3) O 10 /195. RY*( 5) N 9 0.65 1.39 0.029 31. LP ( 3) O 10 /227. RY*( 15) O 10 0.52 2.32 0.034 31. LP ( 3) O 10 /272. BD*( 3) C 8 - N 9 66.81 0.32 0.131 256. BD*( 2) C 1 - C 2 / 34. RY*( 3) C 1 2.33 0.50 0.075 256. BD*( 2) C 1 - C 2 / 52. RY*( 21) C 1 0.79 0.38 0.038 256. BD*( 2) C 1 - C 2 / 56. RY*( 3) C 2 2.54 0.42 0.072 256. BD*( 2) C 1 - C 2 / 72. RY*( 19) C 2 0.57 0.38 0.032 262. BD*( 2) C 3 - C 4 / 78. RY*( 3) C 3 1.92 0.44 0.066 262. BD*( 2) C 3 - C 4 /100. RY*( 3) C 4 1.82 0.43 0.064 267. BD*( 2) C 5 - C 6 /100. RY*( 3) C 4 0.59 0.44 0.032 267. BD*( 2) C 5 - C 6 /144. RY*( 3) C 6 3.09 0.54 0.081 267. BD*( 2) C 5 - C 6 /272. BD*( 3) C 8 - N 9 92.21 0.03 0.083 271. BD*( 2) C 8 - N 9 /169. RY*( 1) C 8 1.72 0.79 0.087 271. BD*( 2) C 8 - N 9 /174. RY*( 6) C 8 0.78 1.90 0.091 271. BD*( 2) C 8 - N 9 /175. RY*( 7) C 8 1.02 1.91 0.105 271. BD*( 2) C 8 - N 9 /192. RY*( 2) N 9 1.12 2.02 0.112 271. BD*( 2) C 8 - N 9 /205. RY*( 15) N 9 1.26 0.96 0.083 271. BD*( 2) C 8 - N 9 /214. RY*( 2) O 10 0.67 0.79 0.054 271. BD*( 2) C 8 - N 9 /264. BD*( 1) C 4 - C 5 1.99 0.49 0.071 271. BD*( 2) C 8 - N 9 /266. BD*( 1) C 5 - C 6 1.99 0.49 0.071 272. BD*( 3) C 8 - N 9 /170. RY*( 2) C 8 3.25 0.62 0.099 272. BD*( 3) C 8 - N 9 /171. RY*( 3) C 8 1.61 2.25 0.132 272. BD*( 3) C 8 - N 9 /193. RY*( 3) N 9 1.43 1.97 0.116 272. BD*( 3) C 8 - N 9 /195. RY*( 5) N 9 1.37 1.07 0.084 272. BD*( 3) C 8 - N 9 /213. RY*( 1) O 10 0.82 0.75 0.054 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H5NO) 1. BD ( 1) C 1 - C 2 1.97933 -0.72069 257(g),259(g),269(v),263(v) 143(v),77(v),76(v),142(v) 258(g),260(g) 2. BD ( 2) C 1 - C 2 1.64292 -0.27250 267(v),262(v),78(v),144(v) 3. BD ( 1) C 1 - C 6 1.97792 -0.72518 268(v),266(g),255(g),260(v) 54(v),55(v),121(v),120(v) 269(g),258(g) 4. BD ( 1) C 1 - H 14 1.97830 -0.53641 266(v),259(v),142(v),54(v) 257(g),255(g),164(r),269(v) 5. BD ( 1) C 2 - C 3 1.97933 -0.72069 261(g),255(g),265(v),258(v) 99(v),33(v),32(v),98(v) 263(g),260(g) 6. BD ( 1) C 2 - H 13 1.97956 -0.53696 257(v),261(v),32(v),76(v) 255(g),259(g) 7. BD ( 1) C 3 - C 4 1.97792 -0.72518 268(v),264(g),259(g),260(v) 54(v),55(v),121(v),120(v) 265(g),263(g) 8. BD ( 2) C 3 - C 4 1.66412 -0.27543 256(v),267(v),56(v) 9. BD ( 1) C 3 - H 12 1.97830 -0.53641 264(v),255(v),98(v),54(v) 261(g),259(g),235(r),265(v) 10. BD ( 1) C 4 - C 5 1.96878 -0.72091 266(g),270(v),261(g),268(g) 263(v),269(v),271(v),169(v) 76(v),77(v),142(v),265(g) 143(v) 11. BD ( 1) C 4 - H 11 1.97938 -0.54018 266(v),259(v),76(v),120(v) 261(g),264(g),122(v),263(v) 12. BD ( 1) C 5 - C 6 1.96878 -0.72091 264(g),270(v),257(g),268(g) 258(v),265(v),271(v),169(v) 32(v),33(v),98(v),269(g) 99(v) 13. BD ( 2) C 5 - C 6 1.64523 -0.27826 272(v),262(v),256(v),100(v) 170(v),34(v),171(v) 14. BD ( 1) C 5 - C 8 1.97335 -0.73215 270(g),273(v),191(v),194(v) 257(v),261(v),264(g),266(g) 189(g),176(g),98(v),142(v) 120(g),178(g),187(g),215(r) 15. BD ( 1) C 6 - H 7 1.97938 -0.54018 264(v),255(v),32(v),120(v) 257(g),266(g),122(v),258(v) 16. BD ( 1) C 8 - N 9 1.98829 -1.08542 268(g),273(g),123(v),215(v) 191(g) 17. BD ( 2) C 8 - N 9 1.98300 -0.41218 271(g),214(v),264(v),266(v) 122(v) 18. BD ( 3) C 8 - N 9 1.95443 -0.41247 267(v),272(g),213(v),124(v) 19. BD ( 1) N 9 - O 10 1.99731 -1.10399 270(g),268(v),172(v),176(v) 191(g) 20. CR ( 1) C 1 1.99915 -10.05318 55(v),143(v),266(v),259(v) 21. CR ( 1) C 2 1.99915 -10.05388 33(v),77(v),257(v),261(v) 22. CR ( 1) C 3 1.99915 -10.05318 55(v),99(v),264(v),255(v) 23. CR ( 1) C 4 1.99907 -10.05725 77(v),121(v),266(v),259(v) 268(v) 24. CR ( 1) C 5 1.99895 -10.09033 270(v),99(v),143(v),173(v) 257(v),261(v) 25. CR ( 1) C 6 1.99907 -10.05725 33(v),121(v),264(v),255(v) 268(v) 26. CR ( 1) C 8 1.99866 -10.10298 273(v),191(v),120(v),270(g) 264(v),266(v) 27. CR ( 1) N 9 1.99879 -14.29090 268(v),270(g),172(v),173(v) 273(g),216(v) 28. CR ( 1) O 10 1.99981 -18.95893 270(v),191(v) 29. LP ( 1) O 10 1.98279 -0.79027 270(v),191(v),176(r),189(r) 173(r) 30. LP ( 2) O 10 1.72053 -0.28369 271(v),192(v),196(v),229(g) 31. LP ( 3) O 10 1.70184 -0.28290 272(v),193(v),195(v),227(g) 32. RY*( 1) C 1 0.00658 1.25227 33. RY*( 2) C 1 0.00218 1.32446 34. RY*( 3) C 1 0.00077 0.50586 35. RY*( 4) C 1 0.00069 1.77175 36. RY*( 5) C 1 0.00062 1.67527 37. RY*( 6) C 1 0.00036 2.81673 38. RY*( 7) C 1 0.00018 2.52703 39. RY*( 8) C 1 0.00012 1.54828 40. RY*( 9) C 1 0.00006 1.80996 41. RY*( 10) C 1 0.00004 2.61529 42. RY*( 11) C 1 0.00001 2.98155 43. RY*( 12) C 1 0.00001 2.32694 44. RY*( 13) C 1 0.00000 1.15495 45. RY*( 14) C 1 0.00001 2.53242 46. RY*( 15) C 1 0.00001 2.67689 47. RY*( 16) C 1 0.00001 2.04807 48. RY*( 17) C 1 0.00000 2.76974 49. RY*( 18) C 1 0.00000 19.30844 50. RY*( 19) C 1 0.00001 2.63203 51. RY*( 20) C 1 0.00001 2.65182 52. RY*( 21) C 1 0.00001 0.38876 53. RY*( 22) C 1 0.00001 2.26391 54. RY*( 1) C 2 0.00653 1.25535 55. RY*( 2) C 2 0.00218 1.34208 56. RY*( 3) C 2 0.00101 0.42747 57. RY*( 4) C 2 0.00075 1.75860 58. RY*( 5) C 2 0.00070 1.36754 59. RY*( 6) C 2 0.00035 2.99351 60. RY*( 7) C 2 0.00016 2.45267 61. RY*( 8) C 2 0.00013 1.28904 62. RY*( 9) C 2 0.00005 2.80040 63. RY*( 10) C 2 0.00003 2.56156 64. RY*( 11) C 2 0.00001 2.87407 65. RY*( 12) C 2 0.00001 2.89735 66. RY*( 13) C 2 0.00001 2.32263 67. RY*( 14) C 2 0.00000 1.44178 68. RY*( 15) C 2 0.00000 1.23673 69. RY*( 16) C 2 0.00000 2.94887 70. RY*( 17) C 2 0.00001 1.77269 71. RY*( 18) C 2 0.00000 2.76824 72. RY*( 19) C 2 0.00000 0.38437 73. RY*( 20) C 2 0.00000 2.90178 74. RY*( 21) C 2 0.00000 19.44844 75. RY*( 22) C 2 0.00000 2.32618 76. RY*( 1) C 3 0.00658 1.25227 77. RY*( 2) C 3 0.00218 1.32446 78. RY*( 3) C 3 0.00074 0.44398 79. RY*( 4) C 3 0.00069 1.77175 80. RY*( 5) C 3 0.00062 1.67527 81. RY*( 6) C 3 0.00037 2.88075 82. RY*( 7) C 3 0.00018 2.52703 83. RY*( 8) C 3 0.00012 1.54828 84. RY*( 9) C 3 0.00006 1.80996 85. RY*( 10) C 3 0.00004 2.61529 86. RY*( 11) C 3 0.00001 2.98155 87. RY*( 12) C 3 0.00001 2.32694 88. RY*( 13) C 3 0.00000 1.17464 89. RY*( 14) C 3 0.00001 2.50649 90. RY*( 15) C 3 0.00001 2.67690 91. RY*( 16) C 3 0.00001 2.04739 92. RY*( 17) C 3 0.00000 2.77198 93. RY*( 18) C 3 0.00000 19.30844 94. RY*( 19) C 3 0.00001 2.63203 95. RY*( 20) C 3 0.00001 2.65182 96. RY*( 21) C 3 0.00001 0.39141 97. RY*( 22) C 3 0.00001 2.26391 98. RY*( 1) C 4 0.00585 1.29010 99. RY*( 2) C 4 0.00198 1.13246 100. RY*( 3) C 4 0.00088 0.43674 101. RY*( 4) C 4 0.00086 1.69551 102. RY*( 5) C 4 0.00047 1.31693 103. RY*( 6) C 4 0.00040 2.61471 104. RY*( 7) C 4 0.00036 2.26896 105. RY*( 8) C 4 0.00019 1.02904 106. RY*( 9) C 4 0.00015 2.77934 107. RY*( 10) C 4 0.00006 2.90494 108. RY*( 11) C 4 0.00004 2.33123 109. RY*( 12) C 4 0.00002 2.42202 110. RY*( 13) C 4 0.00003 2.37454 111. RY*( 14) C 4 0.00000 2.73986 112. RY*( 15) C 4 0.00000 18.82616 113. RY*( 16) C 4 0.00000 2.04058 114. RY*( 17) C 4 0.00001 3.03141 115. RY*( 18) C 4 0.00000 0.56307 116. RY*( 19) C 4 0.00000 2.82003 117. RY*( 20) C 4 0.00000 3.29096 118. RY*( 21) C 4 0.00001 1.68338 119. RY*( 22) C 4 0.00000 2.36352 120. RY*( 1) C 5 0.00562 1.39023 121. RY*( 2) C 5 0.00196 1.41684 122. RY*( 3) C 5 0.00178 2.52032 123. RY*( 4) C 5 0.00124 2.41427 124. RY*( 5) C 5 0.00082 1.11161 125. RY*( 6) C 5 0.00081 1.50714 126. RY*( 7) C 5 0.00051 2.49220 127. RY*( 8) C 5 0.00040 2.11034 128. RY*( 9) C 5 0.00016 3.45743 129. RY*( 10) C 5 0.00011 2.30083 130. RY*( 11) C 5 0.00009 2.07659 131. RY*( 12) C 5 0.00007 3.02224 132. RY*( 13) C 5 0.00005 2.57826 133. RY*( 14) C 5 0.00002 1.53098 134. RY*( 15) C 5 0.00002 2.02607 135. RY*( 16) C 5 0.00002 2.12755 136. RY*( 17) C 5 0.00000 2.65799 137. RY*( 18) C 5 0.00000 1.88029 138. RY*( 19) C 5 0.00000 19.23285 139. RY*( 20) C 5 0.00000 3.45475 140. RY*( 21) C 5 0.00000 0.90645 141. RY*( 22) C 5 0.00000 1.36011 142. RY*( 1) C 6 0.00585 1.29010 143. RY*( 2) C 6 0.00198 1.13246 144. RY*( 3) C 6 0.00094 0.54421 145. RY*( 4) C 6 0.00086 1.69551 146. RY*( 5) C 6 0.00047 1.31693 147. RY*( 6) C 6 0.00041 2.41926 148. RY*( 7) C 6 0.00036 2.26896 149. RY*( 8) C 6 0.00019 1.11682 150. RY*( 9) C 6 0.00015 2.77934 151. RY*( 10) C 6 0.00006 2.90494 152. RY*( 11) C 6 0.00004 2.33119 153. RY*( 12) C 6 0.00002 2.42200 154. RY*( 13) C 6 0.00003 2.37459 155. RY*( 14) C 6 0.00000 2.74157 156. RY*( 15) C 6 0.00000 18.82678 157. RY*( 16) C 6 0.00000 2.05313 158. RY*( 17) C 6 0.00001 3.03138 159. RY*( 18) C 6 0.00000 0.54870 160. RY*( 19) C 6 0.00000 2.81991 161. RY*( 20) C 6 0.00000 3.29102 162. RY*( 21) C 6 0.00001 1.68328 163. RY*( 22) C 6 0.00000 2.36294 164. RY*( 1) H 7 0.00056 1.15127 165. RY*( 2) H 7 0.00024 1.91377 166. RY*( 3) H 7 0.00016 2.05789 167. RY*( 4) H 7 0.00005 2.65484 168. RY*( 5) H 7 0.00005 2.58975 169. RY*( 1) C 8 0.00680 0.82692 170. RY*( 2) C 8 0.00255 0.66009 171. RY*( 3) C 8 0.00127 2.28942 172. RY*( 4) C 8 0.00120 1.13361 173. RY*( 5) C 8 0.00074 1.64493 174. RY*( 6) C 8 0.00044 1.93138 175. RY*( 7) C 8 0.00020 1.94380 176. RY*( 8) C 8 0.00015 8.02458 177. RY*( 9) C 8 0.00008 1.69730 178. RY*( 10) C 8 0.00007 2.46760 179. RY*( 11) C 8 0.00005 0.93359 180. RY*( 12) C 8 0.00002 2.92052 181. RY*( 13) C 8 0.00000 3.23885 182. RY*( 14) C 8 0.00000 0.39139 183. RY*( 15) C 8 0.00000 2.73636 184. RY*( 16) C 8 0.00000 2.88759 185. RY*( 17) C 8 0.00000 2.73111 186. RY*( 18) C 8 0.00000 2.60377 187. RY*( 19) C 8 0.00000 4.94532 188. RY*( 20) C 8 0.00000 0.72889 189. RY*( 21) C 8 0.00000 11.45699 190. RY*( 22) C 8 0.00000 3.62024 191. RY*( 1) N 9 0.00629 1.47917 192. RY*( 2) N 9 0.00568 2.04995 193. RY*( 3) N 9 0.00563 2.00669 194. RY*( 4) N 9 0.00133 1.57705 195. RY*( 5) N 9 0.00030 1.10916 196. RY*( 6) N 9 0.00005 0.79021 197. RY*( 7) N 9 0.00005 2.94617 198. RY*( 8) N 9 0.00002 3.61693 199. RY*( 9) N 9 0.00002 4.33518 200. RY*( 10) N 9 0.00002 4.75596 201. RY*( 11) N 9 0.00002 3.62545 202. RY*( 12) N 9 0.00000 30.62445 203. RY*( 13) N 9 0.00000 1.96273 204. RY*( 14) N 9 0.00000 3.79521 205. RY*( 15) N 9 0.00000 0.99523 206. RY*( 16) N 9 0.00000 4.55885 207. RY*( 17) N 9 0.00000 3.68693 208. RY*( 18) N 9 0.00000 0.60007 209. RY*( 19) N 9 0.00000 1.98543 210. RY*( 20) N 9 0.00000 3.85924 211. RY*( 21) N 9 0.00000 3.74954 212. RY*( 22) N 9 0.00000 5.01533 213. RY*( 1) O 10 0.00434 0.78855 214. RY*( 2) O 10 0.00404 0.82318 215. RY*( 3) O 10 0.00067 1.90853 216. RY*( 4) O 10 0.00011 1.23711 217. RY*( 5) O 10 0.00000 1.99081 218. RY*( 6) O 10 0.00000 3.70756 219. RY*( 7) O 10 0.00000 49.73193 220. RY*( 8) O 10 0.00000 1.99914 221. RY*( 9) O 10 0.00000 3.69731 222. RY*( 10) O 10 0.00001 1.53249 223. RY*( 11) O 10 0.00000 1.77643 224. RY*( 12) O 10 0.00001 4.37643 225. RY*( 13) O 10 0.00000 1.79183 226. RY*( 14) O 10 0.00000 6.45392 227. RY*( 15) O 10 0.00000 2.03717 228. RY*( 16) O 10 0.00000 6.75039 229. RY*( 17) O 10 0.00000 2.05912 230. RY*( 18) O 10 0.00000 6.75671 231. RY*( 19) O 10 0.00000 1.79242 232. RY*( 20) O 10 0.00000 6.45458 233. RY*( 21) O 10 0.00001 2.32714 234. RY*( 22) O 10 0.00000 7.10714 235. RY*( 1) H 11 0.00056 1.15127 236. RY*( 2) H 11 0.00024 1.91377 237. RY*( 3) H 11 0.00016 2.05789 238. RY*( 4) H 11 0.00005 2.65484 239. RY*( 5) H 11 0.00005 2.58975 240. RY*( 1) H 12 0.00048 1.12107 241. RY*( 2) H 12 0.00020 1.89823 242. RY*( 3) H 12 0.00016 2.13397 243. RY*( 4) H 12 0.00005 2.53452 244. RY*( 5) H 12 0.00004 2.63767 245. RY*( 1) H 13 0.00046 1.14025 246. RY*( 2) H 13 0.00020 1.89845 247. RY*( 3) H 13 0.00016 2.12796 248. RY*( 4) H 13 0.00005 2.53372 249. RY*( 5) H 13 0.00003 2.60357 250. RY*( 1) H 14 0.00048 1.12107 251. RY*( 2) H 14 0.00020 1.89823 252. RY*( 3) H 14 0.00016 2.13397 253. RY*( 4) H 14 0.00005 2.53452 254. RY*( 5) H 14 0.00004 2.63767 255. BD*( 1) C 1 - C 2 0.01610 0.54999 256. BD*( 2) C 1 - C 2 0.32837 0.00860 262(v),267(v),56(g),34(g) 52(g),72(g) 257. BD*( 1) C 1 - C 6 0.01519 0.55535 258. BD*( 1) C 1 - H 14 0.01369 0.41547 259. BD*( 1) C 2 - C 3 0.01610 0.54999 260. BD*( 1) C 2 - H 13 0.01373 0.41662 261. BD*( 1) C 3 - C 4 0.01519 0.55535 262. BD*( 2) C 3 - C 4 0.30721 0.00854 256(v),267(v),78(g),100(g) 263. BD*( 1) C 3 - H 12 0.01369 0.41547 264. BD*( 1) C 4 - C 5 0.02714 0.52766 265. BD*( 1) C 4 - H 11 0.01251 0.41334 266. BD*( 1) C 5 - C 6 0.02714 0.52766 267. BD*( 2) C 5 - C 6 0.40365 0.00045 256(v),262(v),272(v),144(g) 100(v) 268. BD*( 1) C 5 - C 8 0.02257 0.46525 269. BD*( 1) C 6 - H 7 0.01251 0.41334 270. BD*( 1) C 8 - N 9 0.02781 0.83836 271. BD*( 2) C 8 - N 9 0.27948 0.03492 264(v),266(v),169(g),205(g) 192(g),175(g),174(g),214(v) 272. BD*( 3) C 8 - N 9 0.32857 0.03514 267(v),170(g),171(g),193(g) 195(g),213(v) 273. BD*( 1) N 9 - O 10 0.00794 0.46639 ------------------------------- Total Lewis 59.99262 ( 96.7623%) Valence non-Lewis 1.88863 ( 3.0462%) Rydberg non-Lewis 0.11875 ( 0.1915%) ------------------------------- Total unit 1 62.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-311+G(2d,p)\C7H5N1O1\BESSELMAN\05-Apr -2024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Con nectivity\\C7H5ON benzonitrile oxide\\0,1\C,0,0.,0.,0.\C,0,0.,-1.20487 3,-0.697116\C,0,0.,-2.409746,0.\C,0,0.,-2.416776,1.387193\C,0,0.,-1.20 4873,2.094177\C,0,0.,0.00703,1.387193\H,0,0.,0.942268,1.932087\C,0,0., -1.204873,3.519854\N,0,0.,-1.204873,4.678622\O,0,0.,-1.204873,5.892314 \H,0,0.,-3.352014,1.932087\H,0,0.,-3.349335,-0.538895\H,0,0.,-1.204873 ,-1.780224\H,0,0.,0.939589,-0.538895\\Version=ES64L-G16RevC.01\State=1 -A1\HF=-399.7608378\RMSD=1.545e-09\Dipole=0.,0.,-1.8469494\Quadrupole= -0.1971779,6.5219274,-6.3247494,0.,0.,0.\PG=C02V [C2(H1C1C1C1N1O1),SGV (C4H4)]\\@ The archive entry for this job was punched. WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 1 minutes 40.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 40.4 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 5 12:58:58 2024.