Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385013/Gau-88209.inp" -scrdir="/scratch/webmo-1704971/385013/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 88211. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 12-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) 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; ---------------------- C6H8N(+1) anilinium C1 ---------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 C 5 B5 1 A4 2 D3 0 C 6 B6 5 A5 1 D4 0 C 2 B7 1 A6 5 D5 0 H 8 B8 2 A7 1 D6 0 H 7 B9 8 A8 2 D7 0 H 6 B10 5 A9 1 D8 0 H 5 B11 6 A10 7 D9 0 H 1 B12 5 A11 6 D10 0 H 3 B13 4 A12 2 D11 0 H 3 B14 4 A13 2 D12 0 Variables: B1 1.38434 B2 1.49596 B3 1.02474 B4 1.39077 B5 1.39177 B6 1.39115 B7 1.3838 B8 1.08451 B9 1.08213 B10 1.08244 B11 1.08214 B12 1.08442 B13 1.02446 B14 1.02622 A1 118.33395 A2 111.23176 A3 117.92442 A4 120.16562 A5 120.51536 A6 123.30255 A7 121.63242 A8 119.49109 A9 119.7413 A10 120.34948 A11 120.44716 A12 107.32266 A13 107.58104 D1 -35.99963 D2 -178.90538 D3 0.04471 D4 -0.08658 D5 -0.03689 D6 179.95636 D7 179.7559 D8 -179.8864 D9 179.74093 D10 179.95588 D11 121.52761 D12 -122.99414 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.384339 3 7 0 1.316739 0.000000 2.094337 4 1 0 2.010141 -0.561437 1.590282 5 6 0 -1.228609 0.023475 -0.651305 6 6 0 -2.409819 0.046984 0.084363 7 6 0 -2.375985 0.045472 1.475105 8 6 0 -1.156331 0.022839 2.144128 9 1 0 -1.124743 0.021511 3.228181 10 1 0 -3.295905 0.059594 2.044803 11 1 0 -3.362306 0.063313 -0.429616 12 1 0 -1.258140 0.020492 -1.733043 13 1 0 0.923155 -0.019088 -0.568680 14 1 0 1.226248 -0.398445 3.033793 15 1 0 1.698888 0.947037 2.195363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384339 0.000000 3 N 2.473873 1.495961 0.000000 4 H 2.623905 2.097210 1.024739 0.000000 5 C 1.390766 2.377788 3.744048 3.982002 0.000000 6 C 2.411753 2.738498 4.234316 4.708929 1.391767 7 C 2.797018 2.378153 3.744560 4.429414 2.416314 8 C 2.436167 1.383800 2.473677 3.267211 2.796367 9 H 3.418576 2.159922 2.692007 3.584695 3.880877 10 H 3.879144 3.361957 4.613295 5.361567 3.397648 11 H 3.390233 3.820935 5.316748 5.773516 2.145552 12 H 2.141675 3.361756 4.612944 4.697317 1.082145 13 H 1.084425 2.160293 2.692013 2.477256 2.153771 14 H 3.296414 2.093595 1.024463 1.650691 4.447953 15 H 2.933039 2.107335 1.026218 1.654840 4.186493 6 7 8 9 10 6 C 0.000000 7 C 1.391154 0.000000 8 C 2.411316 1.391280 0.000000 9 H 3.396419 2.153940 1.084514 0.000000 10 H 2.151425 1.082131 2.142194 2.473011 0.000000 11 H 1.082439 2.145020 3.390004 4.288114 2.475312 12 H 2.151751 3.397413 3.878508 4.963017 4.292567 13 H 3.396991 3.881437 3.418384 4.314127 4.963562 14 H 4.703033 3.950019 2.577919 2.396103 4.651642 15 H 4.706154 4.235113 3.001507 3.145823 5.075252 11 12 13 14 15 11 H 0.000000 12 H 2.475535 0.000000 13 H 4.288509 2.472924 0.000000 14 H 5.767430 5.391698 3.635050 0.000000 15 H 5.769503 5.003486 3.029042 1.654290 0.000000 Stoichiometry C6H8N(1+) Framework group C1[X(C6H8N)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167153 -1.218366 -0.005740 2 6 0 -0.824314 0.000043 -0.009401 3 7 0 -2.320175 -0.000022 0.007902 4 1 0 -2.697627 -0.777957 -0.542040 5 6 0 1.223557 -1.208254 0.001558 6 6 0 1.914141 0.000088 0.005912 7 6 0 1.224147 1.208060 0.001216 8 6 0 -0.167083 1.217801 -0.005418 9 1 0 -0.709509 2.156912 -0.009152 10 1 0 1.763460 2.146223 0.000429 11 1 0 2.996573 -0.000057 0.009724 12 1 0 1.763023 -2.146344 0.001006 13 1 0 -0.709853 -2.157215 -0.009875 14 1 0 -2.691115 0.866096 -0.394302 15 1 0 -2.693496 -0.083731 0.960135 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4894894 2.4811237 1.7249490 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 0.6293480000D+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 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 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 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 281.2494197934 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 237 RedAO= T EigKep= 3.45D-06 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -288.041947415 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0043 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64280 -10.40817 -10.35372 -10.35330 -10.33810 Alpha occ. eigenvalues -- -10.33800 -10.33307 -1.20964 -1.03252 -0.92647 Alpha occ. eigenvalues -- -0.92403 -0.81209 -0.79673 -0.78486 -0.75153 Alpha occ. eigenvalues -- -0.72019 -0.65909 -0.62568 -0.60546 -0.59734 Alpha occ. eigenvalues -- -0.54500 -0.52716 -0.51997 -0.43035 -0.42657 Alpha virt. eigenvalues -- -0.19419 -0.18870 -0.18448 -0.13296 -0.12541 Alpha virt. eigenvalues -- -0.11795 -0.09339 -0.08498 -0.08409 -0.06830 Alpha virt. eigenvalues -- -0.06792 -0.05759 -0.04258 -0.04000 -0.02370 Alpha virt. eigenvalues -- -0.02038 -0.01643 -0.01190 -0.00351 0.00318 Alpha virt. eigenvalues -- 0.01173 0.02131 0.02820 0.03606 0.03813 Alpha virt. eigenvalues -- 0.04657 0.05574 0.06435 0.06979 0.07526 Alpha virt. eigenvalues -- 0.08201 0.08688 0.09292 0.09631 0.10876 Alpha virt. eigenvalues -- 0.11389 0.12239 0.14220 0.14594 0.15776 Alpha virt. eigenvalues -- 0.16974 0.17560 0.18733 0.19446 0.26890 Alpha virt. eigenvalues -- 0.28564 0.30983 0.32596 0.33931 0.35589 Alpha virt. eigenvalues -- 0.36060 0.36204 0.37245 0.37781 0.37955 Alpha virt. eigenvalues -- 0.38232 0.39246 0.40263 0.40656 0.45089 Alpha virt. eigenvalues -- 0.45335 0.46040 0.47625 0.49034 0.49696 Alpha virt. eigenvalues -- 0.51194 0.51459 0.52086 0.53245 0.53884 Alpha virt. eigenvalues -- 0.55949 0.57688 0.59522 0.59893 0.61955 Alpha virt. eigenvalues -- 0.62822 0.64885 0.65816 0.67239 0.67388 Alpha virt. eigenvalues -- 0.67863 0.68044 0.68328 0.68865 0.71242 Alpha virt. eigenvalues -- 0.83679 0.84918 0.90622 0.91205 0.91824 Alpha virt. eigenvalues -- 0.95084 1.01974 1.03994 1.05396 1.06282 Alpha virt. eigenvalues -- 1.07587 1.11501 1.12625 1.14499 1.15388 Alpha virt. eigenvalues -- 1.16793 1.17719 1.19587 1.20725 1.23717 Alpha virt. eigenvalues -- 1.27625 1.28706 1.33660 1.34904 1.37562 Alpha virt. eigenvalues -- 1.39371 1.40488 1.43908 1.45847 1.51014 Alpha virt. eigenvalues -- 1.52683 1.55819 1.57697 1.61539 1.62401 Alpha virt. eigenvalues -- 1.67166 1.75069 1.78478 1.83408 1.83668 Alpha virt. eigenvalues -- 1.96487 1.98188 2.08118 2.08989 2.10388 Alpha virt. eigenvalues -- 2.17560 2.18295 2.21372 2.26826 2.27757 Alpha virt. eigenvalues -- 2.40619 2.41393 2.45300 2.45921 2.47741 Alpha virt. eigenvalues -- 2.53223 2.53515 2.54475 2.58643 2.60965 Alpha virt. eigenvalues -- 2.61498 2.63431 2.68097 2.68305 2.71072 Alpha virt. eigenvalues -- 2.71993 2.74232 2.81846 2.86436 2.92034 Alpha virt. eigenvalues -- 2.93993 2.95298 2.97652 3.02691 3.03276 Alpha virt. eigenvalues -- 3.10998 3.11538 3.12263 3.13479 3.13805 Alpha virt. eigenvalues -- 3.15643 3.23065 3.23897 3.27707 3.28825 Alpha virt. eigenvalues -- 3.29819 3.33283 3.39503 3.40854 3.42394 Alpha virt. eigenvalues -- 3.44468 3.44691 3.45390 3.49775 3.58136 Alpha virt. eigenvalues -- 3.59433 3.60289 3.62925 3.66705 3.72956 Alpha virt. eigenvalues -- 3.73166 3.76749 3.76902 3.77983 3.85345 Alpha virt. eigenvalues -- 3.88433 4.16122 4.34993 4.42793 4.46341 Alpha virt. eigenvalues -- 4.52841 4.56630 4.65603 4.74783 4.81590 Alpha virt. eigenvalues -- 4.86666 4.91708 4.98018 5.00835 5.13555 Alpha virt. eigenvalues -- 23.43588 23.83380 23.84722 23.89524 23.92528 Alpha virt. eigenvalues -- 23.97609 35.40460 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64280 -10.40817 -10.35372 -10.35330 -10.33810 1 1 C 1S -0.00001 0.00303 -0.01010 0.56267 -0.01056 2 2S 0.00008 0.00260 -0.00825 0.46291 -0.00859 3 2PX -0.00011 -0.00053 0.00004 -0.00029 0.00076 4 2PY 0.00001 0.00065 0.00021 -0.00003 -0.00005 5 2PZ -0.00000 -0.00001 -0.00001 0.00000 0.00001 6 3S -0.00124 0.00024 -0.00133 0.02341 -0.00015 7 3PX 0.00067 0.00237 -0.00015 0.00060 -0.00271 8 3PY -0.00055 -0.00273 -0.00167 0.00185 0.00012 9 3PZ 0.00001 0.00002 0.00002 -0.00000 -0.00002 10 4S 0.00479 -0.00174 0.00307 -0.01295 0.00187 11 4PX 0.00363 0.00532 -0.00180 -0.00209 -0.00118 12 4PY 0.00472 -0.00175 -0.00351 -0.00862 0.00483 13 4PZ -0.00008 -0.00006 -0.00007 -0.00009 -0.00003 14 5S 0.01908 -0.03528 -0.06220 0.00290 -0.01072 15 5PX 0.00090 -0.00208 -0.00023 -0.00634 -0.00070 16 5PY 0.00455 -0.00463 -0.01237 0.00282 -0.00074 17 5PZ 0.00055 -0.00089 -0.00018 -0.00032 0.00020 18 6D 0 0.00008 0.00008 0.00018 -0.00109 0.00006 19 6D+1 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 20 6D-1 0.00001 0.00001 0.00000 0.00001 0.00000 21 6D+2 0.00006 0.00009 -0.00006 -0.00008 -0.00010 22 6D-2 -0.00001 0.00010 0.00016 -0.00007 -0.00006 23 7D 0 -0.00056 0.00075 -0.00113 0.00002 0.00092 24 7D+1 0.00003 0.00005 0.00003 0.00004 -0.00001 25 7D-1 -0.00003 -0.00002 -0.00000 -0.00003 -0.00001 26 7D+2 -0.00201 0.00165 0.00352 0.00053 -0.00485 27 7D-2 0.00233 0.00555 -0.00085 -0.00065 0.00120 28 2 C 1S 0.00003 0.56292 -0.00311 -0.00319 0.00011 29 2S -0.00012 0.46309 -0.00247 -0.00254 0.00020 30 2PX -0.00020 -0.00166 0.00028 0.00029 0.00008 31 2PY -0.00000 0.00000 0.00078 -0.00075 -0.00012 32 2PZ 0.00000 0.00002 -0.00000 -0.00000 0.00000 33 3S 0.00083 0.02307 0.00096 0.00105 -0.00113 34 3PX -0.00056 0.00348 -0.00053 -0.00056 -0.00086 35 3PY 0.00001 -0.00002 -0.00283 0.00272 0.00090 36 3PZ 0.00001 0.00003 0.00001 0.00001 -0.00001 37 4S 0.00185 -0.00502 0.00111 0.00077 -0.00335 38 4PX -0.01517 0.00030 0.00829 0.00890 -0.00059 39 4PY -0.00017 -0.00065 0.00257 -0.00314 0.00156 40 4PZ 0.00014 -0.00005 0.00018 0.00020 0.00001 41 5S -0.01681 0.02580 0.02326 0.02530 -0.00114 42 5PX -0.00782 0.01389 0.01038 0.01083 0.00064 43 5PY 0.00502 -0.00726 -0.01905 0.01565 -0.00163 44 5PZ -0.00099 0.00133 0.00019 0.00022 -0.00015 45 6D 0 -0.00007 -0.00107 -0.00002 -0.00003 0.00016 46 6D+1 -0.00000 -0.00001 0.00001 0.00001 -0.00000 47 6D-1 0.00000 0.00000 -0.00001 0.00001 0.00001 48 6D+2 0.00038 -0.00004 -0.00010 -0.00009 0.00010 49 6D-2 -0.00000 0.00000 -0.00002 0.00001 -0.00000 50 7D 0 -0.00039 0.00068 0.00188 0.00198 -0.00075 51 7D+1 -0.00002 0.00010 -0.00003 -0.00004 -0.00000 52 7D-1 -0.00000 -0.00000 0.00002 -0.00002 -0.00004 53 7D+2 -0.00380 -0.00480 0.00350 0.00357 -0.00192 54 7D-2 0.00005 -0.00007 -0.00479 0.00463 0.00187 55 3 N 1S 0.55739 -0.00002 0.00000 0.00000 0.00000 56 2S 0.46554 -0.00013 0.00007 0.00007 0.00002 57 2PX -0.00012 0.00006 0.00011 0.00012 0.00005 58 2PY 0.00000 0.00000 0.00006 -0.00009 -0.00004 59 2PZ -0.00001 -0.00002 0.00005 0.00005 -0.00001 60 3S 0.01717 0.00082 -0.00076 -0.00082 -0.00020 61 3PX -0.00008 0.00089 -0.00066 -0.00071 -0.00021 62 3PY -0.00002 -0.00002 -0.00016 0.00029 0.00014 63 3PZ 0.00004 0.00009 -0.00023 -0.00023 0.00004 64 4S -0.01217 0.00342 0.00357 0.00437 0.00167 65 4PX -0.00671 0.00061 0.00181 0.00195 0.00120 66 4PY -0.00004 -0.00010 -0.00163 0.00209 -0.00037 67 4PZ 0.00028 0.00052 -0.00065 -0.00070 -0.00003 68 5S -0.00780 0.01621 0.00905 0.00952 -0.00106 69 5PX 0.00062 0.00084 0.00053 0.00063 -0.00043 70 5PY -0.00039 0.00034 0.00198 -0.00217 0.00046 71 5PZ 0.00063 -0.00032 0.00020 0.00023 -0.00004 72 6D 0 -0.00008 -0.00015 0.00012 0.00013 0.00003 73 6D+1 -0.00000 -0.00001 0.00000 0.00000 -0.00000 74 6D-1 -0.00000 -0.00000 -0.00003 0.00003 -0.00001 75 6D+2 0.00009 0.00023 -0.00000 0.00001 -0.00004 76 6D-2 -0.00000 0.00000 0.00011 -0.00010 -0.00001 77 7D 0 0.00095 0.00056 -0.00067 -0.00070 -0.00002 78 7D+1 -0.00006 -0.00007 0.00016 0.00016 -0.00002 79 7D-1 0.00001 0.00000 0.00006 -0.00008 0.00015 80 7D+2 -0.00110 -0.00046 -0.00049 -0.00055 0.00019 81 7D-2 0.00004 0.00001 -0.00123 0.00109 0.00046 82 4 H 1S 0.00005 -0.00015 -0.00008 -0.00010 0.00004 83 2S -0.00220 -0.00008 -0.00036 -0.00054 -0.00094 84 3S 0.00231 -0.00315 -0.00074 -0.00102 0.00118 85 4PX -0.00044 0.00003 -0.00013 -0.00002 -0.00010 86 4PY -0.00120 -0.00003 0.00008 -0.00018 -0.00012 87 4PZ -0.00080 0.00002 -0.00014 -0.00032 -0.00012 88 5 C 1S -0.00000 -0.00006 -0.00079 0.01061 0.55787 89 2S 0.00002 0.00005 -0.00047 0.00882 0.45906 90 2PX -0.00006 -0.00022 -0.00006 -0.00072 -0.00006 91 2PY 0.00009 0.00010 0.00006 -0.00005 -0.00001 92 2PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 93 3S 0.00001 -0.00129 -0.00211 0.00088 0.02201 94 3PX 0.00016 0.00186 0.00088 0.00256 -0.00070 95 3PY -0.00045 -0.00090 -0.00081 0.00024 0.00079 96 3PZ -0.00001 -0.00000 -0.00000 0.00000 -0.00001 97 4S 0.00001 0.00230 -0.00413 0.00421 -0.00582 98 4PX 0.00031 0.00273 -0.00048 0.00070 0.00236 99 4PY 0.00109 0.00111 -0.00002 0.00623 -0.00513 100 4PZ 0.00004 0.00003 0.00001 0.00003 0.00002 101 5S -0.00661 0.00406 0.04495 0.01217 0.00694 102 5PX -0.00034 -0.00218 -0.00056 -0.00518 -0.00316 103 5PY -0.00128 -0.00191 0.00889 0.00084 0.00200 104 5PZ -0.00031 0.00059 0.00017 0.00022 -0.00015 105 6D 0 0.00004 0.00017 0.00003 0.00001 -0.00103 106 6D+1 -0.00000 0.00000 0.00000 0.00000 0.00001 107 6D-1 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 108 6D+2 -0.00003 -0.00012 -0.00004 -0.00012 -0.00001 109 6D-2 0.00002 -0.00003 -0.00007 0.00009 -0.00001 110 7D 0 -0.00015 -0.00114 0.00032 0.00095 -0.00020 111 7D+1 0.00001 0.00001 -0.00002 -0.00003 0.00002 112 7D-1 0.00002 0.00002 -0.00001 0.00001 0.00002 113 7D+2 0.00035 -0.00138 -0.00037 -0.00452 0.00105 114 7D-2 0.00112 0.00192 -0.00114 -0.00089 0.00093 115 6 C 1S -0.00000 -0.00014 -0.00001 -0.00000 0.03571 116 2S 0.00001 0.00006 0.00005 0.00006 0.02948 117 2PX 0.00002 -0.00015 -0.00018 -0.00019 -0.00034 118 2PY 0.00000 -0.00000 0.00017 -0.00017 -0.00061 119 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 120 3S -0.00011 -0.00171 -0.00069 -0.00070 0.00209 121 3PX -0.00009 0.00139 0.00134 0.00138 0.00102 122 3PY -0.00000 0.00001 -0.00116 0.00113 0.00221 123 3PZ -0.00001 0.00001 0.00001 0.00000 0.00000 124 4S -0.00395 -0.00821 -0.00130 -0.00140 0.00224 125 4PX 0.00146 0.00154 0.00261 0.00275 -0.00415 126 4PY -0.00000 0.00012 -0.00295 0.00289 0.00295 127 4PZ -0.00003 -0.00000 0.00001 0.00000 -0.00003 128 5S 0.00308 0.01604 -0.02770 -0.02947 -0.00311 129 5PX -0.00066 -0.00152 0.00630 0.00660 -0.00123 130 5PY -0.00130 0.00222 0.00798 -0.00623 -0.00336 131 5PZ 0.00028 -0.00056 -0.00013 -0.00015 0.00007 132 6D 0 -0.00002 0.00003 0.00014 0.00014 -0.00005 133 6D+1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 134 6D-1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 135 6D+2 0.00002 0.00006 0.00010 0.00010 -0.00003 136 6D-2 0.00000 0.00000 0.00001 -0.00001 -0.00010 137 7D 0 0.00021 0.00044 -0.00085 -0.00087 0.00125 138 7D+1 0.00000 0.00001 0.00000 0.00000 0.00001 139 7D-1 0.00000 0.00000 0.00000 -0.00000 -0.00001 140 7D+2 0.00060 0.00076 -0.00114 -0.00117 0.00357 141 7D-2 0.00001 -0.00001 0.00210 -0.00203 -0.00311 142 7 C 1S -0.00000 -0.00006 0.01024 -0.00042 0.06492 143 2S 0.00002 0.00005 0.00851 -0.00016 0.05349 144 2PX -0.00007 -0.00022 -0.00072 -0.00009 0.00003 145 2PY -0.00008 -0.00010 0.00006 -0.00006 -0.00024 146 2PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 147 3S -0.00003 -0.00130 0.00095 -0.00207 0.00180 148 3PX 0.00024 0.00187 0.00253 0.00097 -0.00017 149 3PY 0.00043 0.00090 -0.00027 0.00080 0.00157 150 3PZ -0.00001 -0.00000 0.00001 -0.00001 -0.00001 151 4S -0.00010 0.00236 0.00417 -0.00386 -0.00128 152 4PX 0.00036 0.00249 0.00076 -0.00053 -0.00055 153 4PY -0.00108 -0.00092 -0.00616 -0.00014 0.00394 154 4PZ 0.00004 0.00003 0.00002 0.00002 -0.00001 155 5S -0.00757 0.00686 0.01159 0.04673 -0.00986 156 5PX 0.00214 -0.00669 -0.00683 -0.00225 0.00569 157 5PY -0.00041 0.00457 0.00045 -0.00824 0.00017 158 5PZ -0.00030 0.00057 0.00018 0.00018 -0.00000 159 6D 0 0.00004 0.00018 0.00001 0.00003 0.00002 160 6D+1 -0.00000 0.00000 0.00000 0.00000 -0.00000 161 6D-1 0.00000 -0.00000 0.00000 0.00000 -0.00000 162 6D+2 -0.00003 -0.00012 -0.00012 -0.00004 -0.00004 163 6D-2 -0.00002 0.00003 -0.00010 0.00007 0.00011 164 7D 0 -0.00015 -0.00113 0.00094 0.00036 -0.00085 165 7D+1 0.00001 0.00001 -0.00003 -0.00001 0.00002 166 7D-1 -0.00002 -0.00002 -0.00001 0.00001 0.00001 167 7D+2 0.00031 -0.00136 -0.00452 -0.00051 0.00257 168 7D-2 -0.00109 -0.00190 0.00087 0.00115 0.00003 169 8 C 1S -0.00001 0.00306 0.56268 0.01009 -0.00064 170 2S 0.00008 0.00263 0.46292 0.00836 -0.00033 171 2PX -0.00012 -0.00053 -0.00028 0.00003 0.00015 172 2PY -0.00001 -0.00064 0.00004 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-0.00000 -0.00000 231 4PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 232 15 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 233 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 234 3S 0.00001 -0.00000 -0.00000 0.00000 -0.00002 235 4PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 236 4PY -0.00000 0.00000 0.00000 0.00000 -0.00000 237 4PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 221 222 223 224 225 221 2S 0.17534 222 3S 0.03348 0.01790 223 4PX 0.00000 0.00000 0.00057 224 4PY 0.00000 0.00000 -0.00000 0.00157 225 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00049 226 14 H 1S 0.00000 -0.00002 -0.00000 0.00000 -0.00000 227 2S 0.00000 -0.00013 -0.00000 0.00000 -0.00000 228 3S 0.00008 0.00006 0.00000 0.00001 -0.00000 229 4PX 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 230 4PY 0.00000 -0.00001 -0.00000 0.00000 -0.00000 231 4PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 232 15 H 1S -0.00000 0.00003 0.00000 -0.00000 -0.00000 233 2S -0.00001 0.00016 0.00000 -0.00000 -0.00000 234 3S -0.00015 0.00019 0.00001 -0.00000 -0.00001 235 4PX -0.00000 -0.00002 -0.00000 -0.00000 0.00000 236 4PY -0.00000 0.00001 0.00000 -0.00000 0.00000 237 4PZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 226 227 228 229 230 226 14 H 1S 0.07922 227 2S 0.06887 0.12115 228 3S 0.00092 0.00429 0.01082 229 4PX 0.00000 0.00000 0.00000 0.00075 230 4PY 0.00000 0.00000 0.00000 0.00000 0.00193 231 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 232 15 H 1S -0.00002 -0.00096 -0.00097 0.00000 -0.00002 233 2S -0.00095 -0.00560 -0.00316 0.00000 -0.00024 234 3S -0.00123 -0.00411 -0.00011 0.00000 -0.00013 235 4PX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 236 4PY 0.00008 0.00048 0.00003 -0.00000 0.00002 237 4PZ 0.00001 -0.00008 -0.00017 0.00000 0.00002 231 232 233 234 235 231 4PZ 0.00075 232 15 H 1S 0.00012 0.07925 233 2S 0.00067 0.07089 0.13005 234 3S -0.00005 0.00077 0.00700 0.01595 235 4PX 0.00000 0.00000 0.00000 0.00000 0.00069 236 4PY 0.00004 0.00000 0.00000 0.00000 -0.00000 237 4PZ 0.00008 0.00000 0.00000 0.00000 -0.00000 236 237 236 4PY 0.00043 237 4PZ -0.00000 0.00236 Gross orbital populations: 1 1 1 C 1S 1.10323 2 2S 0.88512 3 2PX 0.24513 4 2PY 0.23471 5 2PZ 0.17721 6 3S 0.77468 7 3PX 0.53213 8 3PY 0.50952 9 3PZ 0.43153 10 4S 0.40963 11 4PX 0.22575 12 4PY 0.18847 13 4PZ 0.34199 14 5S 0.08169 15 5PX 0.01355 16 5PY -0.00008 17 5PZ 0.02499 18 6D 0 0.00175 19 6D+1 0.00161 20 6D-1 0.00127 21 6D+2 0.00475 22 6D-2 0.00588 23 7D 0 0.00318 24 7D+1 0.02197 25 7D-1 0.01198 26 7D+2 0.01133 27 7D-2 0.02648 28 2 C 1S 1.10331 29 2S 0.88510 30 2PX 0.16924 31 2PY 0.26365 32 2PZ 0.21089 33 3S 0.77351 34 3PX 0.41284 35 3PY 0.56505 36 3PZ 0.50057 37 4S 0.31623 38 4PX -0.07083 39 4PY 0.09908 40 4PZ 0.35093 41 5S -0.07761 42 5PX -0.00804 43 5PY -0.08250 44 5PZ -0.00959 45 6D 0 0.00186 46 6D+1 0.00132 47 6D-1 0.00251 48 6D+2 0.00803 49 6D-2 0.00565 50 7D 0 0.00770 51 7D+1 0.01556 52 7D-1 0.03910 53 7D+2 0.06008 54 7D-2 0.03589 55 3 N 1S 1.09451 56 2S 0.89630 57 2PX 0.26730 58 2PY 0.27337 59 2PZ 0.27195 60 3S 0.86630 61 3PX 0.61288 62 3PY 0.60510 63 3PZ 0.60467 64 4S 0.61014 65 4PX 0.39005 66 4PY 0.38516 67 4PZ 0.37911 68 5S -0.00480 69 5PX -0.01083 70 5PY 0.01297 71 5PZ 0.03685 72 6D 0 0.00106 73 6D+1 0.00135 74 6D-1 0.00105 75 6D+2 0.00107 76 6D-2 0.00111 77 7D 0 0.00354 78 7D+1 0.01849 79 7D-1 0.00218 80 7D+2 0.00491 81 7D-2 0.01193 82 4 H 1S 0.26490 83 2S 0.38284 84 3S -0.01269 85 4PX 0.00992 86 4PY 0.01844 87 4PZ 0.01249 88 5 C 1S 1.10328 89 2S 0.88521 90 2PX 0.23983 91 2PY 0.24509 92 2PZ 0.16583 93 3S 0.78397 94 3PX 0.52399 95 3PY 0.52895 96 3PZ 0.41081 97 4S 0.37112 98 4PX 0.16129 99 4PY 0.19919 100 4PZ 0.31978 101 5S 0.00342 102 5PX 0.01592 103 5PY 0.00147 104 5PZ 0.00849 105 6D 0 0.00170 106 6D+1 0.00153 107 6D-1 0.00098 108 6D+2 0.00592 109 6D-2 0.00513 110 7D 0 0.00379 111 7D+1 0.02014 112 7D-1 0.01057 113 7D+2 0.01687 114 7D-2 0.02058 115 6 C 1S 1.10329 116 2S 0.88519 117 2PX 0.24326 118 2PY 0.24402 119 2PZ 0.16317 120 3S 0.78445 121 3PX 0.52396 122 3PY 0.53219 123 3PZ 0.40455 124 4S 0.38647 125 4PX 0.22122 126 4PY 0.14999 127 4PZ 0.31852 128 5S 0.03848 129 5PX 0.01809 130 5PY 0.00437 131 5PZ 0.01244 132 6D 0 0.00168 133 6D+1 0.00079 134 6D-1 0.00160 135 6D+2 0.00530 136 6D-2 0.00581 137 7D 0 0.00377 138 7D+1 0.00602 139 7D-1 0.02349 140 7D+2 0.02475 141 7D-2 0.01325 142 7 C 1S 1.10328 143 2S 0.88521 144 2PX 0.23968 145 2PY 0.24517 146 2PZ 0.16601 147 3S 0.78392 148 3PX 0.52379 149 3PY 0.52896 150 3PZ 0.41117 151 4S 0.37089 152 4PX 0.16146 153 4PY 0.19968 154 4PZ 0.32012 155 5S 0.00412 156 5PX 0.00691 157 5PY 0.00762 158 5PZ 0.00937 159 6D 0 0.00170 160 6D+1 0.00152 161 6D-1 0.00099 162 6D+2 0.00592 163 6D-2 0.00513 164 7D 0 0.00382 165 7D+1 0.02023 166 7D-1 0.01056 167 7D+2 0.01691 168 7D-2 0.02041 169 8 C 1S 1.10323 170 2S 0.88512 171 2PX 0.24524 172 2PY 0.23459 173 2PZ 0.17702 174 3S 0.77506 175 3PX 0.53232 176 3PY 0.50881 177 3PZ 0.43104 178 4S 0.40741 179 4PX 0.23029 180 4PY 0.18504 181 4PZ 0.34194 182 5S 0.00641 183 5PX 0.02824 184 5PY -0.01052 185 5PZ 0.02387 186 6D 0 0.00175 187 6D+1 0.00162 188 6D-1 0.00127 189 6D+2 0.00475 190 6D-2 0.00587 191 7D 0 0.00325 192 7D+1 0.02225 193 7D-1 0.01195 194 7D+2 0.01143 195 7D-2 0.02650 196 9 H 1S 0.27726 197 2S 0.51290 198 3S 0.06492 199 4PX 0.00666 200 4PY 0.01522 201 4PZ 0.00617 202 10 H 1S 0.27788 203 2S 0.51168 204 3S 0.05224 205 4PX 0.00722 206 4PY 0.01500 207 4PZ 0.00577 208 11 H 1S 0.27802 209 2S 0.51108 210 3S 0.05196 211 4PX 0.01897 212 4PY 0.00324 213 4PZ 0.00559 214 12 H 1S 0.27789 215 2S 0.51163 216 3S 0.05225 217 4PX 0.00721 218 4PY 0.01500 219 4PZ 0.00576 220 13 H 1S 0.27720 221 2S 0.51256 222 3S 0.06207 223 4PX 0.00668 224 4PY 0.01519 225 4PZ 0.00617 226 14 H 1S 0.26495 227 2S 0.38300 228 3S -0.01197 229 4PX 0.00989 230 4PY 0.02099 231 4PZ 0.01006 232 15 H 1S 0.26454 233 2S 0.38890 234 3S -0.03033 235 4PX 0.00956 236 4PY 0.00707 237 4PZ 0.02406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.026487 0.117146 -0.157468 -0.054243 0.359849 0.116271 2 C 0.117146 5.696048 0.211359 -0.000027 0.021363 -0.314236 3 N -0.157468 0.211359 6.317644 0.345976 0.002573 -0.007699 4 H -0.054243 -0.000027 0.345976 0.367142 -0.000995 -0.001287 5 C 0.359849 0.021363 0.002573 -0.000995 4.906453 0.421559 6 C 0.116271 -0.314236 -0.007699 -0.001287 0.421559 5.009685 7 C -0.197161 0.003505 0.018656 0.002297 0.112155 0.423000 8 C -0.430718 0.129934 -0.059630 0.046203 -0.160829 0.103656 9 H -0.027347 -0.153850 -0.003504 -0.000034 -0.002165 0.023226 10 H 0.002282 0.036056 -0.000918 0.000021 0.021216 -0.057528 11 H 0.027555 -0.003191 0.000377 -0.000007 -0.070322 0.435073 12 H -0.083964 0.035551 -0.000907 -0.000014 0.432020 -0.057999 13 H 0.520806 -0.176764 0.001512 0.004575 0.011190 0.024701 14 H 0.048240 -0.007077 0.344676 -0.014057 0.002213 -0.000916 15 H 0.001715 -0.016284 0.325068 -0.019646 -0.001416 0.002611 7 8 9 10 11 12 1 C -0.197161 -0.430718 -0.027347 0.002282 0.027555 -0.083964 2 C 0.003505 0.129934 -0.153850 0.036056 -0.003191 0.035551 3 N 0.018656 -0.059630 -0.003504 -0.000918 0.000377 -0.000907 4 H 0.002297 0.046203 -0.000034 0.000021 -0.000007 -0.000014 5 C 0.112155 -0.160829 -0.002165 0.021216 -0.070322 0.432020 6 C 0.423000 0.103656 0.023226 -0.057528 0.435073 -0.057999 7 C 4.906456 0.392283 0.016905 0.431583 -0.073032 0.021693 8 C 0.392283 5.819974 0.488102 -0.084944 0.031429 0.001333 9 H 0.016905 0.488102 0.540190 -0.004568 -0.000323 0.000067 10 H 0.431583 -0.084944 -0.004568 0.531473 -0.004686 -0.000267 11 H -0.073032 0.031429 -0.000323 -0.004686 0.530985 -0.004653 12 H 0.021693 0.001333 0.000067 -0.000267 -0.004653 0.531410 13 H -0.001885 -0.035423 -0.000203 0.000066 -0.000317 -0.004565 14 H -0.000522 -0.048701 0.006566 -0.000021 -0.000009 0.000022 15 H -0.001395 0.003100 0.000062 0.000017 -0.000003 0.000014 13 14 15 1 C 0.520806 0.048240 0.001715 2 C -0.176764 -0.007077 -0.016284 3 N 0.001512 0.344676 0.325068 4 H 0.004575 -0.014057 -0.019646 5 C 0.011190 0.002213 -0.001416 6 C 0.024701 -0.000916 0.002611 7 C -0.001885 -0.000522 -0.001395 8 C -0.035423 -0.048701 0.003100 9 H -0.000203 0.006566 0.000062 10 H 0.000066 -0.000021 0.000017 11 H -0.000317 -0.000009 -0.000003 12 H -0.004565 0.000022 0.000014 13 H 0.535997 0.000008 0.000177 14 H 0.000008 0.362765 -0.016272 15 H 0.000177 -0.016272 0.386053 Mulliken charges: 1 1 C -0.269450 2 C 0.420467 3 N -0.337716 4 H 0.324097 5 C -0.054864 6 C -0.120116 7 C -0.054538 8 C -0.195769 9 H 0.116874 10 H 0.130219 11 H 0.131124 12 H 0.130260 13 H 0.120125 14 H 0.323087 15 H 0.336200 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.149325 2 C 0.420467 3 N 0.645668 5 C 0.075396 6 C 0.011008 7 C 0.075681 8 C -0.078895 Electronic spatial extent (au): = 689.5800 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.0483 Y= -0.0039 Z= 0.0482 Tot= 7.0485 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2757 YY= -30.2816 ZZ= -41.6783 XY= 0.0070 XZ= -0.0531 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.1362 YY= -3.8698 ZZ= -15.2664 XY= 0.0070 XZ= -0.0531 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -63.3185 YYY= 0.3244 ZZZ= 1.4965 XYY= -4.5563 XXY= -0.0239 XXZ= 0.1918 XZZ= -12.4466 YZZ= -0.3603 YYZ= -1.2708 XYZ= -0.0097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.9755 YYYY= -248.8120 ZZZZ= -49.5604 XXXY= 0.0349 XXXZ= -0.0307 YYYX= -0.9222 YYYZ= -0.0030 ZZZX= -3.9462 ZZZY= -0.0046 XXYY= -107.3665 XXZZ= -88.3032 YYZZ= -63.0311 XXYZ= 0.0285 YYXZ= 3.4985 ZZXY= 0.9876 N-N= 2.812494197934D+02 E-N=-1.221471702590D+03 KE= 2.867985581031D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.642803 22.049166 2 O -10.408166 15.954241 3 O -10.353722 15.951573 4 O -10.353303 15.951570 5 O -10.338102 15.952768 6 O -10.338003 15.952668 7 O -10.333075 15.953303 8 O -1.209643 1.886289 9 O -1.032515 1.542256 10 O -0.926470 1.609505 11 O -0.924028 1.679381 12 O -0.812086 1.404380 13 O -0.796734 1.600846 14 O -0.784859 1.411889 15 O -0.751533 1.565895 16 O -0.720187 1.292350 17 O -0.659090 1.371856 18 O -0.625683 1.514017 19 O -0.605464 1.305968 20 O -0.597339 1.263389 21 O -0.545000 0.998559 22 O -0.527164 1.456860 23 O -0.519971 1.417261 24 O -0.430351 1.178996 25 O -0.426574 1.134294 26 V -0.194193 0.729223 27 V -0.188700 1.306764 28 V -0.184475 1.246255 29 V -0.132964 0.666117 30 V -0.125408 0.767745 31 V -0.117948 0.716447 32 V -0.093389 0.346922 33 V -0.084982 0.420761 34 V -0.084087 0.521028 35 V -0.068305 0.472453 36 V -0.067923 0.449601 37 V -0.057589 0.556912 38 V -0.042577 0.386189 39 V -0.039997 0.444679 40 V -0.023696 0.981382 41 V -0.020378 0.838971 42 V -0.016426 0.373358 43 V -0.011895 1.323526 44 V -0.003506 0.358091 45 V 0.003175 0.376379 46 V 0.011725 0.366544 47 V 0.021309 0.426605 48 V 0.028198 0.586486 49 V 0.036059 0.418523 50 V 0.038133 0.568800 51 V 0.046573 0.674967 52 V 0.055736 0.549207 53 V 0.064351 0.423205 54 V 0.069792 0.709059 55 V 0.075264 0.806324 56 V 0.082010 1.061463 57 V 0.086878 0.410763 58 V 0.092917 0.858954 59 V 0.096311 0.649646 60 V 0.108762 0.903156 61 V 0.113893 0.479473 62 V 0.122390 0.776281 63 V 0.142202 0.864332 64 V 0.145945 0.641655 65 V 0.157757 0.743255 66 V 0.169738 0.809243 67 V 0.175602 1.250768 68 V 0.187334 1.187160 69 V 0.194459 1.407058 70 V 0.268903 1.075094 71 V 0.285641 1.083318 72 V 0.309834 1.048695 73 V 0.325959 1.234796 74 V 0.339308 1.128069 75 V 0.355893 1.766991 76 V 0.360596 1.391086 77 V 0.362041 1.407090 78 V 0.372453 1.451446 79 V 0.377811 1.548991 80 V 0.379546 1.384974 81 V 0.382323 1.386698 82 V 0.392456 1.352246 83 V 0.402634 1.403493 84 V 0.406560 1.851248 85 V 0.450886 1.525565 86 V 0.453354 1.521733 87 V 0.460395 1.806475 88 V 0.476253 1.420762 89 V 0.490337 1.732196 90 V 0.496958 1.827581 91 V 0.511938 1.538238 92 V 0.514594 1.587582 93 V 0.520865 1.582799 94 V 0.532451 1.688754 95 V 0.538838 1.791866 96 V 0.559489 2.194051 97 V 0.576876 1.683371 98 V 0.595223 1.709000 99 V 0.598932 1.415087 100 V 0.619551 1.973336 101 V 0.628217 2.273403 102 V 0.648847 2.095190 103 V 0.658158 1.916573 104 V 0.672392 1.622114 105 V 0.673881 1.549092 106 V 0.678629 1.467866 107 V 0.680438 1.568190 108 V 0.683284 1.689490 109 V 0.688653 1.799709 110 V 0.712416 2.190966 111 V 0.836788 1.723106 112 V 0.849180 1.747329 113 V 0.906225 1.835569 114 V 0.912054 1.907150 115 V 0.918240 1.881951 116 V 0.950838 1.669453 117 V 1.019736 1.881762 118 V 1.039942 1.960666 119 V 1.053956 2.074623 120 V 1.062824 2.069807 121 V 1.075873 2.091082 122 V 1.115012 2.177046 123 V 1.126247 2.437982 124 V 1.144987 2.597876 125 V 1.153881 2.425843 126 V 1.167933 2.465510 127 V 1.177188 2.380466 128 V 1.195872 2.222910 129 V 1.207249 2.408259 130 V 1.237167 2.402214 131 V 1.276247 2.272984 132 V 1.287062 2.449555 133 V 1.336601 2.479043 134 V 1.349035 2.484436 135 V 1.375616 2.729044 136 V 1.393714 2.709354 137 V 1.404880 2.457109 138 V 1.439083 2.688223 139 V 1.458469 2.196519 140 V 1.510143 2.641111 141 V 1.526830 2.753847 142 V 1.558192 2.734107 143 V 1.576974 3.378099 144 V 1.615387 2.621256 145 V 1.624013 2.680148 146 V 1.671660 2.786704 147 V 1.750693 3.036657 148 V 1.784783 2.766775 149 V 1.834081 2.716707 150 V 1.836683 2.820564 151 V 1.964871 3.134770 152 V 1.981880 3.085861 153 V 2.081176 3.541940 154 V 2.089890 3.496514 155 V 2.103876 3.800484 156 V 2.175603 3.664205 157 V 2.182947 4.389333 158 V 2.213725 4.426427 159 V 2.268256 4.383151 160 V 2.277571 4.474901 161 V 2.406194 4.279987 162 V 2.413930 4.250882 163 V 2.453000 4.109046 164 V 2.459214 5.524757 165 V 2.477412 4.252038 166 V 2.532226 3.676356 167 V 2.535148 4.271341 168 V 2.544748 4.414930 169 V 2.586430 4.148698 170 V 2.609655 4.273587 171 V 2.614982 4.153314 172 V 2.634309 4.274446 173 V 2.680973 6.246575 174 V 2.683050 6.267320 175 V 2.710721 5.170691 176 V 2.719928 5.534070 177 V 2.742322 6.023758 178 V 2.818459 5.306260 179 V 2.864356 5.496954 180 V 2.920338 4.824118 181 V 2.939931 5.207339 182 V 2.952979 6.187710 183 V 2.976518 5.035812 184 V 3.026914 5.295986 185 V 3.032763 5.242811 186 V 3.109984 5.143370 187 V 3.115381 5.312231 188 V 3.122633 5.130999 189 V 3.134787 4.921719 190 V 3.138052 4.943088 191 V 3.156433 5.389664 192 V 3.230649 6.719629 193 V 3.238971 5.120811 194 V 3.277069 6.008932 195 V 3.288253 5.387635 196 V 3.298195 6.161204 197 V 3.332833 6.311223 198 V 3.395027 6.775405 199 V 3.408535 5.311919 200 V 3.423936 5.316945 201 V 3.444677 5.381738 202 V 3.446907 5.380236 203 V 3.453898 6.691003 204 V 3.497747 5.328108 205 V 3.581357 6.224210 206 V 3.594327 5.553712 207 V 3.602891 6.189514 208 V 3.629248 6.089016 209 V 3.667054 6.107940 210 V 3.729558 6.158683 211 V 3.731659 6.291249 212 V 3.767493 6.143610 213 V 3.769020 6.404380 214 V 3.779834 6.133492 215 V 3.853451 5.853788 216 V 3.884327 5.956021 217 V 4.161223 7.021947 218 V 4.349927 6.951512 219 V 4.427928 8.300161 220 V 4.463409 7.605110 221 V 4.528414 8.710755 222 V 4.566299 7.854208 223 V 4.656028 7.667501 224 V 4.747835 7.866358 225 V 4.815903 7.988448 226 V 4.866661 7.755546 227 V 4.917078 8.015328 228 V 4.980182 8.033048 229 V 5.008350 8.416354 230 V 5.135549 8.342522 231 V 23.435881 60.252479 232 V 23.833804 60.351160 233 V 23.847221 60.367200 234 V 23.895241 60.419443 235 V 23.925279 60.441655 236 V 23.976092 60.391438 237 V 35.404600 89.024343 Total kinetic energy from orbitals= 2.867985581031D+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: C6H8N(+1) anilinium C1 Storage needed: 169575 in NPA, 225639 in NBO (********** available) GSVD: LWork= 24927 too small for GESVD, short by 36450 words or 36450 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99900 -10.20313 2 C 1 S Val( 2S) 0.94406 -0.33544 3 C 1 S Ryd( 4S) 0.00157 0.92398 4 C 1 S Ryd( 3S) 0.00010 0.63561 5 C 1 S Ryd( 5S) 0.00001 21.56432 6 C 1 px Val( 2p) 1.11644 -0.23797 7 C 1 px Ryd( 4p) 0.00528 0.82617 8 C 1 px Ryd( 3p) 0.00037 0.32495 9 C 1 px Ryd( 5p) 0.00016 3.19379 10 C 1 py Val( 2p) 1.13867 -0.23608 11 C 1 py Ryd( 4p) 0.00447 0.95472 12 C 1 py Ryd( 3p) 0.00032 0.32309 13 C 1 py Ryd( 5p) 0.00012 3.16239 14 C 1 pz Val( 2p) 1.00383 -0.28399 15 C 1 pz Ryd( 4p) 0.00129 0.38306 16 C 1 pz Ryd( 3p) 0.00042 0.16603 17 C 1 pz Ryd( 5p) 0.00002 2.59829 18 C 1 dxy Ryd( 3d) 0.00100 1.92273 19 C 1 dxy Ryd( 4d) 0.00077 3.41001 20 C 1 dxz Ryd( 3d) 0.00030 1.23411 21 C 1 dxz Ryd( 4d) 0.00012 2.85392 22 C 1 dyz Ryd( 3d) 0.00033 1.20221 23 C 1 dyz Ryd( 4d) 0.00007 2.83347 24 C 1 dx2y2 Ryd( 3d) 0.00065 1.95827 25 C 1 dx2y2 Ryd( 4d) 0.00034 3.39240 26 C 1 dz2 Ryd( 3d) 0.00161 1.68929 27 C 1 dz2 Ryd( 4d) 0.00005 3.14560 28 C 2 S Cor( 1S) 1.99881 -10.27146 29 C 2 S Val( 2S) 0.86081 -0.34437 30 C 2 S Ryd( 3S) 0.00071 0.99375 31 C 2 S Ryd( 4S) 0.00015 2.97149 32 C 2 S Ryd( 5S) 0.00001 18.91597 33 C 2 px Val( 2p) 0.77033 -0.24473 34 C 2 px Ryd( 4p) 0.00456 0.91109 35 C 2 px Ryd( 3p) 0.00038 0.70757 36 C 2 px Ryd( 5p) 0.00011 2.97148 37 C 2 py Val( 2p) 1.12687 -0.26683 38 C 2 py Ryd( 4p) 0.00415 0.89891 39 C 2 py Ryd( 3p) 0.00042 0.52330 40 C 2 py Ryd( 5p) 0.00016 3.04136 41 C 2 pz Val( 2p) 1.13634 -0.31864 42 C 2 pz Ryd( 3p) 0.00197 0.38692 43 C 2 pz Ryd( 4p) 0.00035 0.39404 44 C 2 pz Ryd( 5p) 0.00007 2.35258 45 C 2 dxy Ryd( 3d) 0.00050 2.09559 46 C 2 dxy Ryd( 4d) 0.00071 3.35817 47 C 2 dxz Ryd( 3d) 0.00042 0.97485 48 C 2 dxz Ryd( 4d) 0.00025 3.19686 49 C 2 dyz Ryd( 3d) 0.00019 1.05589 50 C 2 dyz Ryd( 4d) 0.00046 3.13692 51 C 2 dx2y2 Ryd( 3d) 0.00085 2.18990 52 C 2 dx2y2 Ryd( 4d) 0.00092 3.30335 53 C 2 dz2 Ryd( 3d) 0.00124 1.43393 54 C 2 dz2 Ryd( 4d) 0.00018 3.30282 55 N 3 S Cor( 1S) 1.99946 -14.45646 56 N 3 S Val( 2S) 1.36073 -0.89875 57 N 3 S Ryd( 3S) 0.00031 0.54585 58 N 3 S Ryd( 4S) 0.00002 1.18398 59 N 3 S Ryd( 5S) 0.00000 35.09667 60 N 3 px Val( 2p) 1.39143 -0.52633 61 N 3 px Ryd( 4p) 0.00111 0.36362 62 N 3 px Ryd( 3p) 0.00028 0.32128 63 N 3 px Ryd( 5p) 0.00005 4.16620 64 N 3 py Val( 2p) 1.45246 -0.53316 65 N 3 py Ryd( 4p) 0.00265 0.42122 66 N 3 py Ryd( 3p) 0.00009 0.36243 67 N 3 py Ryd( 5p) 0.00001 4.25457 68 N 3 pz Val( 2p) 1.44887 -0.53313 69 N 3 pz Ryd( 4p) 0.00010 0.34803 70 N 3 pz Ryd( 3p) 0.00004 0.23640 71 N 3 pz Ryd( 5p) 0.00003 4.10480 72 N 3 dxy Ryd( 3d) 0.00134 1.25433 73 N 3 dxy Ryd( 4d) 0.00008 4.64359 74 N 3 dxz Ryd( 3d) 0.00230 1.14009 75 N 3 dxz Ryd( 4d) 0.00001 4.53510 76 N 3 dyz Ryd( 3d) 0.00229 1.26685 77 N 3 dyz Ryd( 4d) 0.00002 4.61318 78 N 3 dx2y2 Ryd( 3d) 0.00197 1.38732 79 N 3 dx2y2 Ryd( 4d) 0.00001 4.69799 80 N 3 dz2 Ryd( 3d) 0.00212 1.29362 81 N 3 dz2 Ryd( 4d) 0.00003 4.66802 82 H 4 S Val( 1S) 0.55481 -0.16688 83 H 4 S Ryd( 2S) 0.00063 0.83553 84 H 4 S Ryd( 3S) 0.00013 1.66066 85 H 4 px Ryd( 2p) 0.00021 1.93167 86 H 4 py Ryd( 2p) 0.00018 2.25833 87 H 4 pz Ryd( 2p) 0.00016 2.02482 88 C 5 S Cor( 1S) 1.99917 -10.19214 89 C 5 S Val( 2S) 0.95703 -0.32817 90 C 5 S Ryd( 3S) 0.00134 1.14106 91 C 5 S Ryd( 4S) 0.00009 1.28452 92 C 5 S Ryd( 5S) 0.00000 20.69211 93 C 5 px Val( 2p) 1.06981 -0.20488 94 C 5 px Ryd( 4p) 0.00474 0.78719 95 C 5 px Ryd( 3p) 0.00032 0.33384 96 C 5 px Ryd( 5p) 0.00014 3.25233 97 C 5 py Val( 2p) 1.16235 -0.21335 98 C 5 py Ryd( 4p) 0.00707 0.89352 99 C 5 py Ryd( 3p) 0.00021 0.26207 100 C 5 py Ryd( 5p) 0.00009 3.30089 101 C 5 pz Val( 2p) 0.94846 -0.26312 102 C 5 pz Ryd( 4p) 0.00054 0.39039 103 C 5 pz Ryd( 3p) 0.00020 0.21898 104 C 5 pz Ryd( 5p) 0.00002 2.56557 105 C 5 dxy Ryd( 3d) 0.00077 2.00835 106 C 5 dxy Ryd( 4d) 0.00064 3.39465 107 C 5 dxz Ryd( 3d) 0.00022 1.29443 108 C 5 dxz Ryd( 4d) 0.00013 2.84075 109 C 5 dyz Ryd( 3d) 0.00042 1.23903 110 C 5 dyz Ryd( 4d) 0.00003 2.78343 111 C 5 dx2y2 Ryd( 3d) 0.00084 1.99690 112 C 5 dx2y2 Ryd( 4d) 0.00050 3.36775 113 C 5 dz2 Ryd( 3d) 0.00139 1.69674 114 C 5 dz2 Ryd( 4d) 0.00007 3.09774 115 C 6 S Cor( 1S) 1.99916 -10.18686 116 C 6 S Val( 2S) 0.96070 -0.32437 117 C 6 S Ryd( 4S) 0.00113 0.93326 118 C 6 S Ryd( 3S) 0.00010 0.88499 119 C 6 S Ryd( 5S) 0.00001 21.42945 120 C 6 px Val( 2p) 1.18801 -0.20921 121 C 6 px Ryd( 4p) 0.00701 0.96256 122 C 6 px Ryd( 3p) 0.00019 0.31009 123 C 6 px Ryd( 5p) 0.00005 3.31634 124 C 6 py Val( 2p) 1.05327 -0.19929 125 C 6 py Ryd( 4p) 0.00419 0.70147 126 C 6 py Ryd( 3p) 0.00053 0.38616 127 C 6 py Ryd( 5p) 0.00018 3.23875 128 C 6 pz Val( 2p) 0.93627 -0.25799 129 C 6 pz Ryd( 4p) 0.00046 0.40223 130 C 6 pz Ryd( 3p) 0.00018 0.23084 131 C 6 pz Ryd( 5p) 0.00002 2.55047 132 C 6 dxy Ryd( 3d) 0.00092 1.94022 133 C 6 dxy Ryd( 4d) 0.00041 3.31553 134 C 6 dxz Ryd( 3d) 0.00052 1.24101 135 C 6 dxz Ryd( 4d) 0.00002 2.73682 136 C 6 dyz Ryd( 3d) 0.00019 1.35101 137 C 6 dyz Ryd( 4d) 0.00009 2.84502 138 C 6 dx2y2 Ryd( 3d) 0.00075 2.09010 139 C 6 dx2y2 Ryd( 4d) 0.00075 3.40185 140 C 6 dz2 Ryd( 3d) 0.00136 1.70461 141 C 6 dz2 Ryd( 4d) 0.00008 3.06725 142 C 7 S Cor( 1S) 1.99917 -10.19201 143 C 7 S Val( 2S) 0.95688 -0.32805 144 C 7 S Ryd( 3S) 0.00134 1.13729 145 C 7 S Ryd( 4S) 0.00009 1.30567 146 C 7 S Ryd( 5S) 0.00000 20.67517 147 C 7 px Val( 2p) 1.06971 -0.20498 148 C 7 px Ryd( 4p) 0.00475 0.78580 149 C 7 px Ryd( 3p) 0.00032 0.33342 150 C 7 px Ryd( 5p) 0.00014 3.25131 151 C 7 py Val( 2p) 1.16267 -0.21347 152 C 7 py Ryd( 4p) 0.00710 0.89375 153 C 7 py Ryd( 3p) 0.00021 0.26123 154 C 7 py Ryd( 5p) 0.00009 3.29976 155 C 7 pz Val( 2p) 0.94927 -0.26311 156 C 7 pz Ryd( 4p) 0.00056 0.39024 157 C 7 pz Ryd( 3p) 0.00020 0.21641 158 C 7 pz Ryd( 5p) 0.00002 2.56830 159 C 7 dxy Ryd( 3d) 0.00077 2.00956 160 C 7 dxy Ryd( 4d) 0.00063 3.39404 161 C 7 dxz Ryd( 3d) 0.00021 1.29529 162 C 7 dxz Ryd( 4d) 0.00013 2.83913 163 C 7 dyz Ryd( 3d) 0.00042 1.24015 164 C 7 dyz Ryd( 4d) 0.00003 2.78219 165 C 7 dx2y2 Ryd( 3d) 0.00084 1.99604 166 C 7 dx2y2 Ryd( 4d) 0.00050 3.36603 167 C 7 dz2 Ryd( 3d) 0.00139 1.69687 168 C 7 dz2 Ryd( 4d) 0.00008 3.09625 169 C 8 S Cor( 1S) 1.99900 -10.20354 170 C 8 S Val( 2S) 0.94408 -0.33574 171 C 8 S Ryd( 4S) 0.00152 0.93131 172 C 8 S Ryd( 3S) 0.00010 0.63284 173 C 8 S Ryd( 5S) 0.00001 21.55363 174 C 8 px Val( 2p) 1.11644 -0.23822 175 C 8 px Ryd( 4p) 0.00524 0.81893 176 C 8 px Ryd( 3p) 0.00037 0.32943 177 C 8 px Ryd( 5p) 0.00016 3.20060 178 C 8 py Val( 2p) 1.13788 -0.23610 179 C 8 py Ryd( 4p) 0.00446 0.95193 180 C 8 py Ryd( 3p) 0.00032 0.32645 181 C 8 py Ryd( 5p) 0.00012 3.16405 182 C 8 pz Val( 2p) 1.00363 -0.28417 183 C 8 pz Ryd( 4p) 0.00125 0.38111 184 C 8 pz Ryd( 3p) 0.00041 0.16826 185 C 8 pz Ryd( 5p) 0.00002 2.59847 186 C 8 dxy Ryd( 3d) 0.00100 1.92539 187 C 8 dxy Ryd( 4d) 0.00077 3.40979 188 C 8 dxz Ryd( 3d) 0.00032 1.23688 189 C 8 dxz Ryd( 4d) 0.00012 2.85207 190 C 8 dyz Ryd( 3d) 0.00034 1.20362 191 C 8 dyz Ryd( 4d) 0.00007 2.83084 192 C 8 dx2y2 Ryd( 3d) 0.00066 1.95825 193 C 8 dx2y2 Ryd( 4d) 0.00034 3.38748 194 C 8 dz2 Ryd( 3d) 0.00162 1.69268 195 C 8 dz2 Ryd( 4d) 0.00005 3.14459 196 H 9 S Val( 1S) 0.77144 -0.12362 197 H 9 S Ryd( 2S) 0.00052 1.08328 198 H 9 S Ryd( 3S) 0.00014 1.58334 199 H 9 px Ryd( 2p) 0.00012 2.48278 200 H 9 py Ryd( 2p) 0.00035 2.65819 201 H 9 pz Ryd( 2p) 0.00020 1.78447 202 H 10 S Val( 1S) 0.76318 -0.08524 203 H 10 S Ryd( 2S) 0.00043 0.87864 204 H 10 S Ryd( 3S) 0.00017 1.88019 205 H 10 px Ryd( 2p) 0.00013 2.50354 206 H 10 py Ryd( 2p) 0.00031 2.66362 207 H 10 pz Ryd( 2p) 0.00019 1.77553 208 H 11 S Val( 1S) 0.76402 -0.07854 209 H 11 S Ryd( 2S) 0.00027 0.89544 210 H 11 S Ryd( 3S) 0.00016 1.89915 211 H 11 px Ryd( 2p) 0.00039 2.76538 212 H 11 py Ryd( 2p) 0.00005 2.41766 213 H 11 pz Ryd( 2p) 0.00019 1.78121 214 H 12 S Val( 1S) 0.76329 -0.08519 215 H 12 S Ryd( 2S) 0.00043 0.87872 216 H 12 S Ryd( 3S) 0.00017 1.87934 217 H 12 px Ryd( 2p) 0.00013 2.50388 218 H 12 py Ryd( 2p) 0.00031 2.66343 219 H 12 pz Ryd( 2p) 0.00019 1.77553 220 H 13 S Val( 1S) 0.77061 -0.12282 221 H 13 S Ryd( 2S) 0.00050 1.08841 222 H 13 S Ryd( 3S) 0.00014 1.58050 223 H 13 px Ryd( 2p) 0.00012 2.48770 224 H 13 py Ryd( 2p) 0.00034 2.65701 225 H 13 pz Ryd( 2p) 0.00020 1.78529 226 H 14 S Val( 1S) 0.55477 -0.16702 227 H 14 S Ryd( 2S) 0.00066 0.85181 228 H 14 S Ryd( 3S) 0.00013 1.65419 229 H 14 px Ryd( 2p) 0.00020 1.94631 230 H 14 py Ryd( 2p) 0.00019 2.36788 231 H 14 pz Ryd( 2p) 0.00015 1.91163 232 H 15 S Val( 1S) 0.55583 -0.16601 233 H 15 S Ryd( 2S) 0.00049 0.95457 234 H 15 S Ryd( 3S) 0.00012 1.55300 235 H 15 px Ryd( 2p) 0.00022 1.91190 236 H 15 py Ryd( 2p) 0.00014 1.77836 237 H 15 pz Ryd( 2p) 0.00022 2.47136 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom N 3 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.22138 1.99900 4.20299 0.01938 6.22138 C 2 0.08807 1.99881 3.89435 0.01877 5.91193 N 3 -0.66782 1.99946 5.65350 0.01486 7.66782 H 4 0.44387 0.00000 0.55481 0.00131 0.55613 C 5 -0.15659 1.99917 4.13765 0.01977 6.15659 C 6 -0.15655 1.99916 4.13825 0.01915 6.15655 C 7 -0.15752 1.99917 4.13852 0.01983 6.15752 C 8 -0.22028 1.99900 4.20202 0.01926 6.22028 H 9 0.22724 0.00000 0.77144 0.00132 0.77276 H 10 0.23558 0.00000 0.76318 0.00123 0.76442 H 11 0.23492 0.00000 0.76402 0.00106 0.76508 H 12 0.23548 0.00000 0.76329 0.00123 0.76452 H 13 0.22809 0.00000 0.77061 0.00130 0.77191 H 14 0.44390 0.00000 0.55477 0.00133 0.55610 H 15 0.44299 0.00000 0.55583 0.00119 0.55701 ======================================================================= * Total * 1.00000 13.99376 35.86524 0.14100 50.00000 Natural Population -------------------------------------------------------- Core 13.99376 ( 99.9554% of 14) Valence 35.86524 ( 99.6257% of 36) Natural Minimal Basis 49.85900 ( 99.7180% of 50) Natural Rydberg Basis 0.14100 ( 0.2820% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.94)2p( 3.26)4p( 0.01) C 2 [core]2S( 0.86)2p( 3.03)4p( 0.01) N 3 [core]2S( 1.36)2p( 4.29)3d( 0.01) H 4 1S( 0.55) C 5 [core]2S( 0.96)2p( 3.18)4p( 0.01) C 6 [core]2S( 0.96)2p( 3.18)4p( 0.01) C 7 [core]2S( 0.96)2p( 3.18)4p( 0.01) C 8 [core]2S( 0.94)2p( 3.26)4p( 0.01) H 9 1S( 0.77) H 10 1S( 0.76) H 11 1S( 0.76) H 12 1S( 0.76) H 13 1S( 0.77) H 14 1S( 0.55) H 15 1S( 0.56) 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 46.84836 3.15164 7 15 0 3 3 3 0.44 2(2) 1.90 46.84836 3.15164 7 15 0 3 3 3 0.44 3(1) 1.80 46.84836 3.15164 7 15 0 3 3 3 0.44 4(2) 1.80 46.84836 3.15164 7 15 0 3 3 3 0.44 5(1) 1.70 47.38012 2.61988 7 16 0 2 2 3 0.44 6(2) 1.70 47.38012 2.61988 7 16 0 2 2 3 0.44 7(1) 1.60 48.67958 1.32042 7 18 0 0 0 3 0.44 8(2) 1.60 48.67149 1.32851 7 18 0 0 0 3 0.44 9(3) 1.60 48.67958 1.32042 7 18 0 0 0 3 0.44 10(1) 1.50 48.67958 1.32042 7 18 0 0 0 3 0.44 11(2) 1.50 48.67149 1.32851 7 18 0 0 0 3 0.44 12(3) 1.50 48.67958 1.32042 7 18 0 0 0 3 0.44 13(1) 1.60 48.67958 1.32042 7 18 0 0 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 -------------------------------------------------------- Core 13.99378 ( 99.956% of 14) Valence Lewis 34.68580 ( 96.349% of 36) ================== ============================ Total Lewis 48.67958 ( 97.359% of 50) ----------------------------------------------------- Valence non-Lewis 1.23642 ( 2.473% of 50) Rydberg non-Lewis 0.08400 ( 0.168% of 50) ================== ============================ Total non-Lewis 1.32042 ( 2.641% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97509) BD ( 1) C 1 - C 2 ( 48.48%) 0.6963* C 1 s( 34.38%)p 1.90( 65.48%)d 0.00( 0.14%) 0.0001 0.5862 -0.0118 0.0030 0.0007 -0.4222 0.0367 0.0029 0.0023 0.6892 0.0013 -0.0139 0.0029 -0.0006 0.0007 0.0003 0.0000 -0.0172 -0.0089 0.0000 0.0000 0.0000 -0.0001 -0.0134 -0.0044 -0.0286 0.0041 ( 51.52%) 0.7178* C 2 s( 39.03%)p 1.56( 60.91%)d 0.00( 0.06%) 0.0000 0.6247 0.0031 -0.0014 0.0000 0.3298 0.0152 -0.0052 -0.0007 -0.7071 0.0071 0.0065 0.0007 0.0027 0.0001 -0.0000 0.0000 -0.0030 -0.0127 0.0004 0.0002 -0.0005 -0.0002 -0.0032 -0.0115 -0.0148 -0.0064 2. (1.97190) BD ( 1) C 1 - C 5 ( 51.31%) 0.7163* C 1 s( 36.27%)p 1.75( 63.62%)d 0.00( 0.11%) -0.0002 0.6020 -0.0165 -0.0018 -0.0001 0.7962 -0.0124 -0.0111 0.0015 -0.0245 0.0375 -0.0046 0.0014 0.0045 -0.0002 -0.0000 0.0001 0.0099 -0.0026 0.0004 0.0000 -0.0001 0.0000 0.0156 0.0102 -0.0249 0.0035 ( 48.69%) 0.6978* C 5 s( 34.82%)p 1.87( 65.05%)d 0.00( 0.12%) 0.0001 0.5899 -0.0153 -0.0005 -0.0001 -0.8046 0.0173 0.0120 -0.0004 -0.0292 0.0432 -0.0037 0.0022 -0.0035 0.0002 -0.0000 -0.0000 -0.0050 0.0019 0.0003 0.0000 -0.0000 -0.0000 0.0184 0.0107 -0.0272 0.0052 3. (1.64314) BD ( 2) C 1 - C 5 ( 52.09%) 0.7217* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0005 0.0011 0.0006 0.0003 -0.0053 0.0008 0.0011 0.0003 -0.0020 0.0005 -0.0001 0.0004 0.9995 0.0191 0.0183 0.0031 -0.0004 0.0003 0.0072 0.0087 0.0140 -0.0006 0.0003 0.0000 0.0004 -0.0002 ( 47.91%) 0.6922* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0000 -0.0005 -0.0005 -0.0002 -0.0042 0.0003 0.0001 -0.0001 -0.0031 -0.0001 0.0002 -0.0002 0.9996 0.0088 0.0149 0.0023 -0.0001 -0.0001 -0.0150 -0.0058 0.0134 -0.0004 -0.0001 0.0002 -0.0001 -0.0000 4. (1.97650) BD ( 1) C 1 - H 13 ( 61.40%) 0.7836* C 1 s( 29.21%)p 2.42( 70.74%)d 0.00( 0.05%) 0.0003 -0.5400 -0.0226 0.0011 0.0006 0.4309 0.0252 -0.0009 -0.0008 0.7219 -0.0018 0.0005 -0.0038 0.0034 0.0003 0.0003 0.0001 -0.0111 -0.0103 -0.0003 0.0001 -0.0005 0.0002 0.0044 0.0056 0.0141 -0.0001 ( 38.60%) 0.6213* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 -0.0009 -0.0097 -0.0187 0.0001 5. (1.99279) BD ( 1) C 2 - N 3 ( 34.08%) 0.5838* C 2 s( 21.72%)p 3.60( 78.19%)d 0.00( 0.08%) -0.0001 0.4658 -0.0145 0.0043 -0.0002 -0.8837 0.0291 0.0101 0.0068 -0.0001 -0.0007 -0.0001 -0.0001 0.0070 0.0002 -0.0001 -0.0001 0.0000 -0.0000 -0.0007 -0.0007 0.0000 0.0000 -0.0007 0.0238 -0.0111 -0.0118 ( 65.92%) 0.8119* N 3 s( 32.85%)p 2.04( 67.06%)d 0.00( 0.09%) 0.0001 0.5731 -0.0096 -0.0020 0.0001 0.8187 0.0136 -0.0110 -0.0000 -0.0018 0.0001 0.0001 0.0000 -0.0052 -0.0004 -0.0007 -0.0001 0.0002 -0.0001 -0.0008 0.0001 -0.0000 0.0000 0.0254 -0.0012 -0.0149 0.0005 6. (1.97510) BD ( 1) C 2 - C 8 ( 51.52%) 0.7178* C 2 s( 39.08%)p 1.56( 60.86%)d 0.00( 0.06%) 0.0000 0.6252 0.0029 -0.0014 0.0000 0.3298 0.0153 -0.0051 -0.0007 0.7067 -0.0072 -0.0063 -0.0006 0.0024 0.0001 -0.0000 0.0000 0.0029 0.0127 0.0004 0.0002 0.0005 0.0002 -0.0031 -0.0115 -0.0146 -0.0064 ( 48.48%) 0.6963* C 8 s( 34.41%)p 1.90( 65.45%)d 0.00( 0.14%) 0.0001 0.5865 -0.0116 0.0029 0.0007 -0.4220 0.0366 0.0029 0.0022 -0.6891 -0.0012 0.0138 -0.0029 -0.0017 0.0006 0.0003 0.0000 0.0173 0.0089 0.0001 -0.0000 0.0000 0.0001 -0.0135 -0.0043 -0.0287 0.0042 7. (1.72597) BD ( 2) C 2 - C 8 ( 55.06%) 0.7420* C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.01%) -0.0000 -0.0065 -0.0004 0.0005 0.0003 0.0046 0.0006 -0.0000 0.0002 0.0002 -0.0011 -0.0006 -0.0005 0.9996 0.0192 0.0139 0.0065 0.0005 -0.0002 -0.0004 0.0066 0.0053 0.0084 -0.0005 -0.0001 -0.0006 -0.0001 ( 44.94%) 0.6704* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0008 -0.0008 -0.0004 -0.0000 -0.0035 0.0011 0.0015 -0.0000 -0.0010 0.0003 0.0012 -0.0003 0.9995 0.0069 0.0203 0.0028 0.0000 -0.0001 -0.0063 0.0014 -0.0195 -0.0057 0.0009 -0.0005 0.0001 -0.0001 8. (1.99221) BD ( 1) N 3 - H 4 ( 72.43%) 0.8511* N 3 s( 22.38%)p 3.46( 77.46%)d 0.01( 0.16%) 0.0001 -0.4731 -0.0037 -0.0004 0.0000 0.3353 -0.0118 0.0032 -0.0007 0.6664 0.0041 0.0005 0.0001 0.4667 -0.0015 0.0022 0.0005 -0.0173 -0.0021 -0.0150 -0.0004 -0.0296 0.0003 0.0144 0.0008 0.0033 -0.0003 ( 27.57%) 0.5250* H 4 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0026 -0.0003 -0.0054 -0.0131 -0.0095 9. (1.99270) BD ( 1) N 3 - H 14 ( 72.41%) 0.8509* N 3 s( 22.39%)p 3.46( 77.45%)d 0.01( 0.16%) -0.0001 0.4732 0.0035 0.0001 -0.0000 -0.3316 0.0121 -0.0035 0.0007 0.7405 0.0048 0.0007 0.0001 -0.3405 0.0009 -0.0018 -0.0003 -0.0189 -0.0024 0.0109 0.0003 -0.0243 0.0003 -0.0196 -0.0008 -0.0118 0.0004 ( 27.59%) 0.5253* H 14 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0025 0.0004 0.0050 -0.0145 0.0069 10. (1.98975) BD ( 1) N 3 - H 15 ( 72.52%) 0.8516* N 3 s( 22.32%)p 3.47( 77.51%)d 0.01( 0.17%) -0.0001 0.4725 0.0043 0.0012 -0.0000 -0.3254 0.0110 -0.0017 0.0008 -0.0722 -0.0004 -0.0001 -0.0000 0.8147 -0.0036 0.0036 0.0008 0.0019 0.0002 -0.0253 -0.0007 -0.0053 -0.0000 0.0054 -0.0005 0.0317 0.0004 ( 27.48%) 0.5242* H 15 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0032 -0.0002 0.0049 0.0014 -0.0163 11. (1.98008) BD ( 1) C 5 - C 6 ( 50.29%) 0.7091* C 5 s( 35.88%)p 1.78( 64.01%)d 0.00( 0.11%) 0.0001 0.5989 -0.0118 -0.0001 -0.0001 0.4145 -0.0434 -0.0021 -0.0012 0.6828 0.0073 -0.0114 0.0002 0.0038 -0.0001 0.0000 0.0000 0.0120 0.0091 0.0002 -0.0000 0.0001 0.0001 -0.0149 -0.0035 -0.0252 0.0044 ( 49.71%) 0.7051* C 6 s( 35.35%)p 1.83( 64.54%)d 0.00( 0.12%) 0.0001 0.5944 -0.0118 0.0001 0.0003 -0.3807 -0.0271 0.0087 -0.0013 -0.7059 0.0349 0.0082 0.0010 -0.0016 -0.0001 0.0000 -0.0000 0.0187 0.0079 0.0003 -0.0001 0.0001 0.0000 -0.0047 -0.0063 -0.0257 0.0046 12. (1.97781) BD ( 1) C 5 - H 12 ( 61.77%) 0.7860* C 5 s( 29.17%)p 2.43( 70.78%)d 0.00( 0.05%) 0.0004 -0.5397 -0.0216 -0.0003 -0.0002 -0.4209 -0.0052 -0.0022 0.0009 0.7282 0.0184 0.0036 -0.0007 0.0005 0.0000 -0.0000 0.0000 0.0153 0.0074 0.0000 0.0000 -0.0001 0.0000 0.0084 0.0050 0.0081 0.0032 ( 38.23%) 0.6183* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0010 0.0105 -0.0178 -0.0000 13. (1.98005) BD ( 1) C 6 - C 7 ( 49.71%) 0.7050* C 6 s( 35.37%)p 1.82( 64.52%)d 0.00( 0.12%) 0.0001 0.5946 -0.0119 0.0001 0.0003 -0.3805 -0.0270 0.0087 -0.0013 0.7059 -0.0349 -0.0082 -0.0010 -0.0008 -0.0001 0.0001 -0.0000 -0.0187 -0.0079 0.0002 -0.0001 -0.0002 -0.0000 -0.0047 -0.0063 -0.0257 0.0046 ( 50.29%) 0.7092* C 7 s( 35.90%)p 1.78( 63.99%)d 0.00( 0.11%) 0.0001 0.5991 -0.0117 -0.0003 -0.0001 0.4143 -0.0435 -0.0021 -0.0011 -0.6827 -0.0073 0.0115 -0.0003 0.0045 -0.0001 0.0000 0.0000 -0.0120 -0.0091 0.0001 -0.0000 -0.0001 -0.0001 -0.0149 -0.0036 -0.0253 0.0044 14. (1.60871) BD ( 2) C 6 - C 7 ( 49.51%) 0.7037* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0005 0.0005 0.0003 0.0001 -0.0040 -0.0002 -0.0003 -0.0001 -0.0005 0.0000 -0.0002 -0.0001 0.9995 0.0118 0.0137 0.0035 0.0000 -0.0000 -0.0224 0.0001 0.0057 0.0040 -0.0002 0.0001 -0.0002 -0.0000 ( 50.49%) 0.7105* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0007 -0.0000 0.0003 -0.0001 -0.0054 -0.0000 -0.0005 0.0000 0.0027 0.0001 -0.0001 0.0001 0.9996 0.0130 0.0127 0.0034 0.0001 -0.0000 -0.0069 0.0035 -0.0211 -0.0026 -0.0001 0.0001 0.0003 -0.0001 15. (1.97789) BD ( 1) C 6 - H 11 ( 61.75%) 0.7858* C 6 s( 29.16%)p 2.43( 70.79%)d 0.00( 0.05%) -0.0004 0.5397 0.0193 -0.0002 -0.0006 0.8412 0.0187 0.0044 -0.0012 -0.0002 -0.0000 -0.0000 -0.0000 0.0036 0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 0.0174 0.0092 -0.0077 -0.0036 ( 38.25%) 0.6185* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0000 0.0010 -0.0206 -0.0000 -0.0001 16. (1.97188) BD ( 1) C 7 - C 8 ( 48.69%) 0.6978* C 7 s( 34.80%)p 1.87( 65.08%)d 0.00( 0.12%) 0.0001 0.5897 -0.0154 -0.0004 -0.0001 -0.8047 0.0175 0.0120 -0.0004 0.0292 -0.0433 0.0037 -0.0022 -0.0040 0.0002 -0.0000 -0.0000 0.0050 -0.0019 0.0003 0.0000 0.0000 0.0000 0.0183 0.0108 -0.0272 0.0053 ( 51.31%) 0.7163* C 8 s( 36.25%)p 1.76( 63.64%)d 0.00( 0.11%) -0.0002 0.6018 -0.0162 -0.0017 -0.0001 0.7963 -0.0123 -0.0112 0.0015 0.0248 -0.0375 0.0047 -0.0015 0.0033 -0.0002 -0.0001 0.0000 -0.0099 0.0027 0.0003 0.0000 0.0001 -0.0001 0.0157 0.0102 -0.0249 0.0035 17. (1.97777) BD ( 1) C 7 - H 10 ( 61.78%) 0.7860* C 7 s( 29.18%)p 2.43( 70.78%)d 0.00( 0.05%) -0.0004 0.5397 0.0217 0.0003 0.0002 0.4208 0.0052 0.0021 -0.0009 0.7282 0.0184 0.0036 -0.0008 0.0007 -0.0000 0.0000 -0.0000 0.0153 0.0074 -0.0001 -0.0000 -0.0001 0.0000 -0.0084 -0.0050 -0.0080 -0.0033 ( 38.22%) 0.6182* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0010 -0.0106 -0.0178 0.0000 18. (1.97644) BD ( 1) C 8 - H 9 ( 61.36%) 0.7833* C 8 s( 29.19%)p 2.42( 70.76%)d 0.00( 0.05%) -0.0003 0.5398 0.0222 -0.0011 -0.0006 -0.4309 -0.0255 0.0010 0.0006 0.7220 -0.0020 0.0005 -0.0038 -0.0003 -0.0003 -0.0002 -0.0001 -0.0112 -0.0103 0.0003 -0.0002 -0.0006 0.0002 -0.0044 -0.0057 -0.0142 0.0001 ( 38.64%) 0.6216* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0009 0.0097 -0.0188 -0.0001 19. (1.99900) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0003 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 20. (1.99882) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 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. (1.99946) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 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. (1.99917) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 23. (1.99916) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0004 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 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. (1.99917) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 25. (1.99900) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0003 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 26. (0.00543) RY*( 1) C 1 s( 0.66%)p99.99( 87.04%)d18.59( 12.30%) 0.0000 0.0154 0.0717 -0.0351 -0.0024 0.0109 -0.6771 -0.0323 0.0306 0.0331 -0.6283 0.1033 -0.0563 0.0011 -0.0089 -0.0050 -0.0002 -0.1192 0.2888 0.0002 -0.0017 0.0032 0.0006 0.0646 -0.1304 -0.0589 0.0270 27. (0.00215) RY*( 2) C 1 s( 1.62%)p59.98( 96.87%)d 0.94( 1.51%) -0.0000 -0.0135 0.1247 -0.0069 0.0192 -0.0242 -0.6545 0.1568 0.1603 0.0304 0.6902 -0.0882 -0.0647 0.0000 -0.0136 -0.0046 0.0017 -0.0378 -0.0695 0.0100 -0.0010 -0.0005 -0.0030 -0.0036 -0.0545 0.0682 -0.0335 28. (0.00116) RY*( 3) C 1 s( 1.10%)p77.85( 85.35%)d12.36( 13.55%) 0.0000 0.0009 0.0969 0.0377 0.0122 0.0031 0.0063 0.0370 -0.0066 0.0008 0.0024 0.0316 -0.0007 -0.0174 0.9156 0.0865 0.0697 -0.0370 0.0083 -0.0305 0.2260 -0.2801 -0.0584 -0.0061 -0.0126 -0.0027 -0.0033 29. (0.00101) RY*( 4) C 1 s( 46.45%)p 0.21( 9.53%)d 0.95( 44.02%) 0.0000 0.0062 0.6782 0.0573 0.0356 0.0163 0.2337 0.0415 -0.1334 0.0024 0.0972 0.0389 -0.0257 0.0003 -0.0921 -0.0261 -0.0121 -0.5067 0.2642 0.0631 -0.0100 0.0165 -0.0156 0.2627 -0.1774 0.0624 -0.0679 30. (0.00049) RY*( 5) C 1 s( 0.34%)p31.75( 10.78%)d99.99( 88.88%) 0.0000 -0.0018 0.0424 0.0372 -0.0144 0.0047 0.0001 0.2072 -0.1020 -0.0028 -0.0360 -0.1161 0.0409 0.0031 0.0426 0.1799 0.0618 -0.0328 -0.0879 -0.8155 -0.2640 0.0537 0.3506 0.0520 -0.1038 -0.0741 0.0248 31. (0.00037) RY*( 6) C 1 s( 8.23%)p 6.52( 53.66%)d 4.63( 38.11%) 0.0000 -0.0060 0.1118 0.2607 -0.0422 0.0147 -0.0597 0.5473 -0.3096 -0.0058 -0.1782 -0.2700 0.1655 -0.0018 -0.0397 -0.0559 -0.0250 0.0437 -0.4272 0.2429 0.0966 0.0363 -0.1294 -0.0402 -0.2088 -0.2369 0.0950 32. (0.00015) RY*( 7) C 1 s( 9.20%)p 5.55( 51.03%)d 4.32( 39.76%) 0.0000 0.0106 0.2868 0.0461 -0.0868 0.0200 0.0852 0.3312 0.2126 0.0006 -0.1127 0.1249 -0.5616 -0.0014 -0.0279 0.0510 -0.0264 0.0434 0.0150 -0.0268 -0.0043 0.0699 0.0010 -0.5693 0.2500 0.0568 0.0111 33. (0.00012) RY*( 8) C 1 s( 24.63%)p 0.50( 12.41%)d 2.56( 62.96%) 0.0000 0.0205 0.4706 -0.1563 -0.0069 0.0037 -0.0720 -0.1718 -0.2453 0.0308 -0.0769 0.0347 0.1443 0.0005 -0.0042 -0.0161 -0.0013 0.6232 -0.1234 -0.0362 -0.0074 0.0200 0.0046 -0.0452 -0.0867 0.4424 -0.1373 34. (0.00007) RY*( 9) C 1 s( 54.48%)p 0.58( 31.82%)d 0.25( 13.70%) 35. (0.00006) RY*(10) C 1 s( 19.71%)p 1.07( 21.09%)d 3.00( 59.20%) 36. (0.00003) RY*(11) C 1 s( 2.30%)p37.19( 85.61%)d 5.25( 12.08%) 37. (0.00003) RY*(12) C 1 s( 1.83%)p16.50( 30.25%)d37.05( 67.92%) 38. (0.00003) RY*(13) C 1 s( 1.78%)p11.84( 21.02%)d43.48( 77.20%) 39. (0.00001) RY*(14) C 1 s( 17.81%)p 0.44( 7.84%)d 4.17( 74.35%) 40. (0.00000) RY*(15) C 1 s( 0.69%)p55.51( 38.50%)d87.67( 60.81%) 41. (0.00000) RY*(16) C 1 s( 0.23%)p27.13( 6.37%)d99.99( 93.40%) 42. (0.00000) RY*(17) C 1 s( 94.45%)p 0.03( 2.58%)d 0.03( 2.97%) 43. (0.00000) RY*(18) C 1 s( 0.05%)p49.04( 2.39%)d99.99( 97.56%) 44. (0.00000) RY*(19) C 1 s( 0.07%)p99.99( 90.47%)d99.99( 9.47%) 45. (0.00000) RY*(20) C 1 s( 0.04%)p99.99( 90.98%)d99.99( 8.98%) 46. (0.00001) RY*(21) C 1 s( 13.36%)p 4.80( 64.08%)d 1.69( 22.55%) 47. (0.00000) RY*(22) C 1 s( 1.11%)p 0.46( 0.51%)d88.63( 98.38%) 48. (0.00439) RY*( 1) C 2 s( 0.21%)p99.99( 94.18%)d26.79( 5.61%) 0.0000 -0.0018 0.0453 0.0061 0.0018 -0.0007 0.1034 -0.0018 -0.0027 0.0053 0.9536 -0.1293 -0.0706 0.0012 -0.0034 0.0009 0.0000 -0.1145 0.1954 0.0033 -0.0012 0.0152 -0.0197 0.0289 -0.0381 0.0429 0.0049 49. (0.00416) RY*( 2) C 2 s( 5.06%)p14.96( 75.65%)d 3.81( 19.29%) 0.0000 -0.0210 0.2237 0.0047 -0.0083 0.0023 0.8604 0.0125 -0.0002 -0.0007 -0.1231 0.0183 0.0114 -0.0001 -0.0200 0.0011 -0.0016 0.0128 -0.0261 0.0250 -0.0033 -0.0025 0.0029 0.2187 -0.2819 0.2495 0.0427 50. (0.00209) RY*( 3) C 2 s( 2.02%)p36.80( 74.21%)d11.79( 23.77%) -0.0000 0.0068 0.1273 0.0590 0.0210 -0.0046 -0.1083 -0.0534 -0.0077 -0.0001 -0.0059 -0.0018 0.0010 0.0160 -0.8369 0.1593 -0.0375 -0.0001 0.0005 0.4020 -0.2464 -0.0011 0.0191 0.0111 -0.0149 0.1214 0.0001 51. (0.00105) RY*( 4) C 2 s( 6.67%)p 5.95( 39.67%)d 8.05( 53.67%) -0.0000 0.0257 0.1340 0.2192 -0.0016 -0.0157 -0.3545 -0.4575 0.1762 -0.0011 -0.0303 -0.0422 0.0291 -0.0021 0.1627 -0.0192 0.0065 -0.0451 0.0326 -0.0546 0.0352 -0.0067 -0.0182 0.3856 -0.1844 0.5884 0.0023 52. (0.00091) RY*( 5) C 2 s( 0.78%)p54.31( 42.16%)d73.51( 57.06%) -0.0000 -0.0008 0.0873 -0.0090 0.0073 0.0003 0.0202 0.0528 -0.0114 -0.0118 -0.2116 -0.5357 0.2938 -0.0005 0.0056 0.0011 0.0015 -0.6057 0.4237 -0.0078 0.0013 0.0411 0.0190 -0.1454 0.0286 0.0093 -0.0083 53. (0.00083) RY*( 6) C 2 s( 32.62%)p 0.10( 3.17%)d 1.97( 64.20%) 0.0000 0.0080 0.5671 0.0577 0.0354 -0.0057 -0.0414 0.0924 0.0527 0.0019 0.0219 0.0893 -0.0426 -0.0011 0.0904 0.0086 0.0125 0.1049 -0.0689 -0.0769 0.0060 -0.0456 -0.0687 -0.6957 0.0803 0.3479 -0.0449 54. (0.00076) RY*( 7) C 2 s( 0.18%)p 5.56( 1.01%)d99.99( 98.81%) 0.0000 0.0012 0.0424 0.0029 -0.0004 -0.0007 -0.0093 -0.0014 0.0132 -0.0012 0.0076 -0.0483 -0.0691 -0.0100 0.0269 -0.0407 -0.0133 0.0796 -0.0092 0.0313 0.0419 0.5250 0.8362 -0.0485 0.0033 0.0418 -0.0032 55. (0.00021) RY*( 8) C 2 s( 0.58%)p43.36( 25.09%)d99.99( 74.33%) 0.0000 0.0009 0.0710 -0.0234 0.0141 0.0001 -0.0172 0.0391 -0.0540 -0.0002 -0.0012 -0.0042 0.0001 -0.0044 0.0115 0.4600 0.1855 0.0083 0.0043 -0.5536 -0.6480 0.0221 0.0680 0.1013 0.0147 -0.0335 0.0106 56. (0.00013) RY*( 9) C 2 s( 2.18%)p 9.02( 19.66%)d35.85( 78.16%) -0.0000 0.0015 0.1280 -0.0713 -0.0186 -0.0013 -0.0337 0.0431 -0.0444 -0.0134 -0.0176 -0.2058 0.3852 0.0004 0.0065 -0.0191 -0.0063 0.7195 0.4898 0.0134 0.0227 0.0599 -0.0818 0.0986 0.0396 -0.0394 0.0125 57. (0.00011) RY*(10) C 2 s( 65.22%)p 0.05( 2.99%)d 0.49( 31.80%) 0.0000 -0.0077 -0.5479 0.5871 0.0848 0.0023 0.1158 -0.0765 -0.0154 -0.0028 -0.0006 -0.0442 0.0661 -0.0009 -0.0228 0.0562 0.0189 0.1344 0.0983 -0.0405 -0.0795 0.0110 -0.0057 -0.3973 -0.3271 0.0871 -0.0988 58. (0.00010) RY*(11) C 2 s( 33.64%)p 0.79( 26.52%)d 1.18( 39.84%) 59. (0.00009) RY*(12) C 2 s( 6.12%)p11.44( 69.98%)d 3.91( 23.90%) 60. (0.00006) RY*(13) C 2 s( 22.35%)p 0.91( 20.27%)d 2.57( 57.38%) 61. (0.00004) RY*(14) C 2 s( 0.07%)p99.99( 68.55%)d99.99( 31.38%) 62. (0.00000) RY*(15) C 2 s( 24.75%)p 2.57( 63.62%)d 0.47( 11.63%) 63. (0.00000) RY*(16) C 2 s( 0.09%)p99.99( 35.30%)d99.99( 64.61%) 64. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 1.41%)d70.08( 98.59%) 65. (0.00000) RY*(18) C 2 s( 0.04%)p99.99( 65.96%)d99.99( 34.00%) 66. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00( 96.21%)d 0.04( 3.79%) 67. (0.00000) RY*(20) C 2 s( 90.10%)p 0.01( 1.28%)d 0.10( 8.62%) 68. (0.00001) RY*(21) C 2 s( 0.01%)p 1.00( 71.64%)d 0.40( 28.35%) 69. (0.00000) RY*(22) C 2 s( 7.49%)p 0.20( 1.53%)d12.15( 90.98%) 70. (0.00282) RY*( 1) N 3 s( 0.01%)p 1.00( 93.21%)d 0.07( 6.78%) 0.0000 0.0002 0.0078 -0.0032 0.0003 0.0002 -0.0022 0.0006 0.0021 0.0075 -0.9617 -0.0813 0.0166 -0.0003 -0.0159 -0.0035 -0.0001 0.2072 0.0867 0.0070 -0.0015 -0.1095 0.0695 -0.0107 0.0082 -0.0140 0.0130 71. (0.00108) RY*( 2) N 3 s( 0.06%)p51.31( 3.22%)d99.99( 96.72%) 0.0000 -0.0008 -0.0073 0.0239 -0.0017 -0.0014 0.0183 -0.0115 0.0008 0.0004 -0.0092 0.0050 -0.0007 -0.0271 0.0362 -0.0656 0.1589 0.0045 0.0023 -0.9674 -0.0611 0.0287 -0.0378 -0.0309 0.0588 -0.0686 0.1275 72. (0.00058) RY*( 3) N 3 s( 0.89%)p63.72( 56.54%)d47.97( 42.57%) 0.0000 0.0113 0.0667 -0.0582 -0.0301 -0.0237 -0.6509 -0.3456 -0.1251 -0.0015 0.0069 -0.0076 -0.0051 0.0057 -0.0673 0.0347 0.0152 0.0034 -0.0015 0.0143 0.0026 -0.0041 0.0025 0.4628 -0.0610 -0.4420 0.1105 73. (0.00039) RY*( 4) N 3 s( 0.10%)p99.99( 16.74%)d99.99( 83.17%) -0.0000 0.0009 0.0295 -0.0088 0.0012 0.0007 -0.0207 0.0121 0.0026 -0.0162 -0.1433 -0.3570 0.1356 0.0004 0.0118 0.0054 0.0004 -0.8551 0.2883 -0.0020 0.0008 0.0942 -0.0892 -0.0020 -0.0043 0.0116 -0.0189 74. (0.00020) RY*( 5) N 3 s( 43.76%)p 0.59( 25.87%)d 0.69( 30.37%) -0.0000 0.0060 0.6190 -0.2320 0.0251 0.0158 -0.1719 0.1368 0.2308 0.0011 0.0047 0.0033 -0.0075 0.0192 0.3607 0.1610 -0.0210 0.0454 0.0019 0.0327 0.0583 0.1239 -0.0251 -0.4308 0.0932 -0.2880 0.0629 75. (0.00011) RY*( 6) N 3 s( 5.21%)p 4.08( 21.27%)d14.11( 73.52%) -0.0000 0.0005 0.2227 -0.0495 0.0072 0.0051 -0.0042 0.0628 0.0135 -0.0339 0.0956 -0.2889 0.0013 -0.0058 -0.3355 -0.0421 0.0205 -0.0802 -0.2535 -0.0294 -0.0216 -0.7851 0.1637 -0.1167 0.0375 -0.0701 0.0095 76. (0.00008) RY*( 7) N 3 s( 17.82%)p 4.01( 71.36%)d 0.61( 10.82%) 77. (0.00004) RY*( 8) N 3 s( 5.95%)p13.06( 77.74%)d 2.74( 16.31%) 78. (0.00003) RY*( 9) N 3 s( 9.02%)p 7.61( 68.69%)d 2.47( 22.29%) 79. (0.00000) RY*(10) N 3 s( 21.32%)p 1.48( 31.49%)d 2.21( 47.19%) 80. (0.00000) RY*(11) N 3 s( 0.59%)p99.99( 96.54%)d 4.85( 2.87%) 81. (0.00000) RY*(12) N 3 s( 0.00%)p 1.00( 97.32%)d 0.03( 2.68%) 82. (0.00001) RY*(13) N 3 s( 5.86%)p 9.33( 54.64%)d 6.75( 39.51%) 83. (0.00000) RY*(14) N 3 s( 0.00%)p 1.00( 29.41%)d 2.40( 70.59%) 84. (0.00000) RY*(15) N 3 s( 88.13%)p 0.03( 2.97%)d 0.10( 8.90%) 85. (0.00000) RY*(16) N 3 s( 0.11%)p 7.89( 0.84%)d99.99( 99.05%) 86. (0.00000) RY*(17) N 3 s( 99.73%)p 0.00( 0.13%)d 0.00( 0.14%) 87. (0.00000) RY*(18) N 3 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 88. (0.00001) RY*(19) N 3 s( 0.09%)p99.99( 50.53%)d99.99( 49.39%) 89. (0.00000) RY*(20) N 3 s( 1.28%)p 1.46( 1.87%)d75.76( 96.85%) 90. (0.00000) RY*(21) N 3 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 91. (0.00000) RY*(22) N 3 s( 0.13%)p11.06( 1.48%)d99.99( 98.39%) 92. (0.00068) RY*( 1) H 4 s( 91.16%)p 0.10( 8.84%) -0.0037 0.9547 0.0001 0.2964 -0.0203 -0.0125 93. (0.00016) RY*( 2) H 4 s( 72.17%)p 0.39( 27.83%) 0.0064 -0.0196 0.8493 0.0310 -0.1539 -0.5036 94. (0.00015) RY*( 3) H 4 s( 7.51%)p12.32( 92.49%) 0.0017 0.2693 -0.0506 -0.8534 0.3604 -0.2584 95. (0.00012) RY*( 4) H 4 s( 10.54%)p 8.49( 89.46%) 0.0029 0.1237 0.3002 -0.4094 -0.5563 0.6462 96. (0.00003) RY*( 5) H 4 s( 18.65%)p 4.36( 81.35%) 97. (0.00658) RY*( 1) C 5 s( 0.33%)p99.99( 90.93%)d26.70( 8.74%) -0.0000 0.0229 -0.0306 0.0425 -0.0034 -0.0231 0.4015 -0.0538 0.0324 0.0289 -0.8614 0.0198 -0.0219 -0.0001 -0.0015 -0.0000 -0.0011 0.0716 -0.2421 0.0014 -0.0027 0.0001 -0.0009 0.0351 -0.1445 -0.0375 0.0124 98. (0.00225) RY*( 2) C 5 s( 0.13%)p99.99( 99.27%)d 4.60( 0.60%) -0.0000 -0.0023 0.0347 0.0006 -0.0094 -0.0423 -0.8713 0.0559 0.1888 -0.0204 -0.4258 0.0227 0.1037 0.0001 -0.0043 0.0008 0.0021 -0.0538 0.0488 0.0026 0.0024 0.0012 0.0014 0.0098 0.0098 0.0207 -0.0079 99. (0.00062) RY*( 3) C 5 s( 55.42%)p 0.10( 5.40%)d 0.71( 39.17%) -0.0000 0.0078 0.7428 -0.0490 -0.0006 -0.0087 -0.0573 -0.0687 0.1050 0.0099 0.1031 0.0210 -0.1540 0.0004 -0.0055 -0.0026 0.0019 0.4492 -0.2257 0.0123 0.0193 0.0258 0.0023 0.2808 -0.2209 0.0688 -0.0739 100. (0.00055) RY*( 4) C 5 s( 0.16%)p99.99( 72.76%)d99.99( 27.09%) -0.0000 0.0008 0.0075 0.0386 0.0024 -0.0007 -0.0029 -0.0330 -0.0025 0.0002 -0.0036 0.0011 -0.0091 0.0012 0.8392 0.0451 0.1419 -0.0016 0.0035 0.4092 0.1327 -0.1985 0.2138 -0.0113 0.0119 0.0177 -0.0093 101. (0.00055) RY*( 5) C 5 s( 3.20%)p11.78( 37.68%)d18.48( 59.12%) -0.0000 0.0013 0.1012 0.1444 0.0299 0.0002 -0.0186 0.5033 -0.2035 0.0022 -0.0466 0.2632 -0.1014 -0.0002 0.0023 0.0027 -0.0042 0.2608 -0.2854 -0.0089 -0.0125 -0.0167 -0.0037 -0.2944 0.5943 0.0169 -0.0334 102. (0.00037) RY*( 6) C 5 s( 0.35%)p15.00( 5.28%)d99.99( 94.37%) -0.0000 0.0003 -0.0037 0.0584 0.0098 -0.0002 0.0083 -0.0076 -0.0113 0.0005 -0.0067 0.0069 0.0095 0.0042 -0.1433 -0.1783 0.0026 -0.0219 0.0147 0.3758 0.5950 0.6594 0.1062 -0.0239 0.0303 0.0103 0.0014 103. (0.00019) RY*( 7) C 5 s( 36.39%)p 0.35( 12.90%)d 1.39( 50.71%) -0.0000 -0.0046 0.4931 0.3341 -0.0954 -0.0054 0.1137 0.0680 0.0418 0.0178 -0.1348 -0.0261 -0.3005 0.0001 -0.0124 0.0062 -0.0000 -0.4394 0.4850 -0.0221 -0.0197 -0.0240 -0.0015 -0.0359 0.1667 -0.2027 0.0849 104. (0.00012) RY*( 8) C 5 s( 25.37%)p 0.16( 3.94%)d 2.79( 70.69%) 0.0000 -0.0241 -0.2399 0.4419 0.0160 0.0159 -0.0599 0.0750 -0.0335 -0.0246 0.0330 -0.1594 0.0404 0.0000 0.0054 0.0029 0.0036 0.4503 0.1326 -0.0004 -0.0033 0.0005 -0.0031 0.3280 -0.0083 -0.5857 0.1893 105. (0.00006) RY*( 9) C 5 s( 32.47%)p 1.07( 34.67%)d 1.01( 32.86%) 106. (0.00004) RY*(10) C 5 s( 0.69%)p99.99( 74.22%)d36.17( 25.08%) 107. (0.00001) RY*(11) C 5 s( 8.39%)p 7.36( 61.79%)d 3.55( 29.82%) 108. (0.00001) RY*(12) C 5 s( 9.44%)p 3.40( 32.10%)d 6.20( 58.47%) 109. (0.00001) RY*(13) C 5 s( 16.81%)p 1.52( 25.54%)d 3.43( 57.65%) 110. (0.00000) RY*(14) C 5 s( 0.04%)p99.99( 96.85%)d85.10( 3.11%) 111. (0.00000) RY*(15) C 5 s( 0.03%)p99.99( 21.70%)d99.99( 78.27%) 112. (0.00000) RY*(16) C 5 s( 0.07%)p 6.30( 0.41%)d99.99( 99.52%) 113. (0.00000) RY*(17) C 5 s( 9.20%)p 7.01( 64.47%)d 2.86( 26.33%) 114. (0.00000) RY*(18) C 5 s( 0.03%)p99.99( 3.67%)d99.99( 96.29%) 115. (0.00001) RY*(19) C 5 s( 8.23%)p 5.37( 44.25%)d 5.77( 47.52%) 116. (0.00000) RY*(20) C 5 s( 0.02%)p99.99( 99.32%)d36.05( 0.67%) 117. (0.00000) RY*(21) C 5 s( 92.30%)p 0.04( 3.89%)d 0.04( 3.81%) 118. (0.00000) RY*(22) C 5 s( 1.05%)p 8.69( 9.16%)d85.14( 89.78%) 119. (0.00620) RY*( 1) C 6 s( 1.52%)p59.08( 90.06%)d 5.52( 8.41%) 0.0000 -0.0196 0.1194 0.0071 0.0234 0.0333 -0.9461 0.0525 -0.0406 0.0001 0.0007 0.0004 0.0003 -0.0000 -0.0019 -0.0003 -0.0004 -0.0002 0.0002 -0.0002 -0.0012 -0.0000 -0.0001 0.0364 -0.2760 0.0700 -0.0416 120. (0.00215) RY*( 2) C 6 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) -0.0000 0.0000 0.0002 -0.0001 -0.0000 -0.0000 0.0005 -0.0004 -0.0001 0.0462 0.9658 -0.0284 -0.2417 -0.0000 -0.0006 -0.0001 -0.0000 -0.0541 0.0547 -0.0000 -0.0000 0.0006 0.0008 -0.0002 0.0005 -0.0001 0.0000 121. (0.00081) RY*( 3) C 6 s( 0.00%)p 1.00( 51.10%)d 0.96( 48.90%) -0.0000 0.0001 0.0056 -0.0004 0.0004 -0.0001 -0.0003 -0.0005 0.0010 0.0014 -0.0728 0.6938 -0.1559 0.0002 0.0012 -0.0000 0.0002 -0.3600 0.5994 0.0006 -0.0003 -0.0089 -0.0044 -0.0061 0.0037 -0.0002 -0.0002 122. (0.00059) RY*( 4) C 6 s( 36.70%)p 0.09( 3.21%)d 1.64( 60.09%) -0.0000 0.0062 0.5986 -0.0924 0.0090 -0.0065 -0.0746 -0.0633 0.1349 0.0001 0.0010 -0.0044 0.0035 -0.0005 0.0638 0.0025 0.0118 0.0040 -0.0069 0.0340 -0.0124 -0.0058 -0.0033 -0.6551 0.4080 0.0248 -0.0573 123. (0.00041) RY*( 5) C 6 s( 0.48%)p99.99( 68.87%)d63.35( 30.65%) 0.0000 -0.0005 -0.0223 0.0650 0.0107 0.0000 0.0104 -0.0133 -0.0164 0.0001 0.0019 0.0008 0.0038 0.0013 0.8174 0.0487 0.1326 0.0020 -0.0023 0.4858 -0.1957 -0.1389 -0.0898 0.0508 -0.0452 -0.0089 0.0083 124. (0.00032) RY*( 6) C 6 s( 0.03%)p71.00( 2.06%)d99.99( 97.91%) 0.0000 -0.0000 0.0034 0.0165 0.0021 -0.0001 0.0023 -0.0025 -0.0010 -0.0005 -0.0092 -0.0095 -0.0271 -0.0070 0.1378 0.0090 0.0227 -0.0101 0.0126 0.0802 -0.0327 0.8096 0.5620 0.0040 -0.0077 -0.0020 0.0006 125. (0.00019) RY*( 7) C 6 s( 64.02%)p 0.11( 6.91%)d 0.45( 29.07%) -0.0000 -0.0028 0.4925 0.6299 -0.0287 -0.0107 0.1954 0.0840 0.1463 -0.0000 -0.0002 -0.0010 -0.0013 -0.0004 -0.0475 0.0001 -0.0074 0.0007 0.0003 -0.0292 0.0083 -0.0058 -0.0045 0.0316 -0.5003 -0.1910 0.0448 126. (0.00012) RY*( 8) C 6 s( 39.21%)p 0.10( 4.07%)d 1.45( 56.72%) -0.0000 0.0228 0.5206 -0.3473 -0.0012 -0.0352 0.1317 -0.1381 0.0541 -0.0002 -0.0014 -0.0040 -0.0035 -0.0001 0.0047 0.0055 0.0021 -0.0027 0.0027 0.0062 -0.0038 0.0002 0.0003 0.5338 -0.0542 0.5083 -0.1444 127. (0.00006) RY*( 9) C 6 s( 0.01%)p 1.00( 77.43%)d 0.29( 22.56%) 128. (0.00003) RY*(10) C 6 s( 15.84%)p 4.55( 72.06%)d 0.76( 12.10%) 129. (0.00004) RY*(11) C 6 s( 24.01%)p 0.93( 22.25%)d 2.24( 53.73%) 130. (0.00001) RY*(12) C 6 s( 0.01%)p 1.00( 25.21%)d 2.97( 74.78%) 131. (0.00000) RY*(13) C 6 s( 0.00%)p 1.00( 46.79%)d 1.14( 53.21%) 132. (0.00000) RY*(14) C 6 s( 1.80%)p38.79( 69.65%)d15.90( 28.56%) 133. (0.00000) RY*(15) C 6 s( 0.01%)p99.99( 26.20%)d99.99( 73.78%) 134. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 2.96%)d32.81( 97.04%) 135. (0.00000) RY*(17) C 6 s( 84.12%)p 0.13( 10.59%)d 0.06( 5.29%) 136. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 137. (0.00000) RY*(19) C 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 138. (0.00000) RY*(20) C 6 s( 30.99%)p 0.41( 12.65%)d 1.82( 56.36%) 139. (0.00000) RY*(21) C 6 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 140. (0.00000) RY*(22) C 6 s( 1.34%)p 6.90( 9.23%)d66.88( 89.43%) 141. (0.00660) RY*( 1) C 7 s( 0.34%)p99.99( 90.99%)d25.74( 8.67%) -0.0000 0.0229 -0.0316 0.0428 -0.0039 -0.0232 0.3998 -0.0536 0.0330 -0.0289 0.8625 -0.0197 0.0212 -0.0001 -0.0014 0.0000 -0.0012 -0.0708 0.2413 0.0015 -0.0026 -0.0001 0.0007 0.0345 -0.1441 -0.0368 0.0121 142. (0.00225) RY*( 2) C 7 s( 0.15%)p99.99( 99.26%)d 4.02( 0.59%) -0.0000 -0.0023 0.0372 -0.0015 -0.0091 -0.0423 -0.8723 0.0571 0.1881 0.0204 0.4237 -0.0235 -0.1034 -0.0003 -0.0042 0.0005 0.0020 0.0532 -0.0489 0.0021 0.0024 -0.0011 -0.0012 0.0116 0.0092 0.0206 -0.0079 143. (0.00062) RY*( 3) C 7 s( 55.00%)p 0.11( 5.90%)d 0.71( 39.10%) -0.0000 0.0078 0.7395 -0.0545 -0.0025 -0.0087 -0.0524 -0.0958 0.1139 -0.0100 -0.1045 -0.0070 0.1507 -0.0003 -0.0169 -0.0043 -0.0000 -0.4299 0.2071 0.0067 0.0184 -0.0294 0.0006 0.2974 -0.2533 0.0664 -0.0708 144. (0.00055) RY*( 4) C 7 s( 3.61%)p10.97( 39.63%)d15.70( 56.75%) -0.0000 0.0016 0.1329 0.1333 0.0267 -0.0002 -0.0200 0.4867 -0.1915 -0.0026 0.0399 -0.2579 0.1074 0.0014 -0.2029 -0.0137 -0.0376 -0.2768 0.2868 -0.0871 -0.0190 -0.0586 0.0490 -0.2712 0.5655 0.0183 -0.0350 145. (0.00052) RY*( 5) C 7 s( 0.57%)p99.99( 72.93%)d46.24( 26.49%) -0.0000 0.0012 0.0511 0.0555 0.0061 -0.0008 -0.0104 0.0900 -0.0458 -0.0009 0.0107 -0.0628 0.0401 -0.0038 0.8298 0.0794 0.1357 -0.0770 0.0723 0.3015 0.0004 0.3268 -0.1766 -0.0676 0.1399 0.0202 -0.0191 146. (0.00038) RY*( 6) C 7 s( 0.34%)p10.60( 3.56%)d99.99( 96.10%) -0.0000 0.0006 -0.0035 0.0572 0.0085 -0.0003 0.0064 -0.0071 -0.0108 -0.0004 0.0065 -0.0118 -0.0074 -0.0107 0.0475 -0.1771 0.0381 0.0136 -0.0084 0.4393 0.6166 -0.6041 -0.1426 -0.0272 0.0359 0.0162 -0.0020 147. (0.00019) RY*( 7) C 7 s( 35.76%)p 0.36( 12.84%)d 1.44( 51.40%) -0.0000 -0.0050 0.4871 0.3343 -0.0925 -0.0052 0.1146 0.0732 0.0444 -0.0176 0.1351 0.0326 0.2969 0.0003 -0.0116 0.0039 -0.0006 0.4407 -0.4868 -0.0170 -0.0137 0.0182 -0.0002 -0.0369 0.1681 -0.2109 0.0888 148. (0.00012) RY*( 8) C 7 s( 24.65%)p 0.17( 4.09%)d 2.89( 71.27%) 0.0000 -0.0243 -0.2416 0.4326 0.0189 0.0159 -0.0632 0.0763 -0.0428 0.0248 -0.0331 0.1600 -0.0399 0.0000 0.0058 0.0015 0.0032 -0.4502 -0.1247 0.0015 -0.0014 -0.0023 0.0025 0.3283 -0.0119 -0.5911 0.1927 149. (0.00006) RY*( 9) C 7 s( 33.72%)p 0.98( 32.99%)d 0.99( 33.28%) 150. (0.00004) RY*(10) C 7 s( 0.70%)p99.99( 74.49%)d35.48( 24.81%) 151. (0.00001) RY*(11) C 7 s( 7.49%)p 4.26( 31.93%)d 8.08( 60.58%) 152. (0.00001) RY*(12) C 7 s( 9.12%)p 6.69( 60.97%)d 3.28( 29.92%) 153. (0.00001) RY*(13) C 7 s( 13.97%)p 2.11( 29.42%)d 4.05( 56.61%) 154. (0.00000) RY*(14) C 7 s( 97.25%)p 0.02( 1.51%)d 0.01( 1.24%) 155. (0.00000) RY*(15) C 7 s( 0.19%)p99.99( 22.08%)d99.99( 77.73%) 156. (0.00000) RY*(16) C 7 s( 0.07%)p 5.76( 0.42%)d99.99( 99.50%) 157. (0.00000) RY*(17) C 7 s( 7.26%)p 9.19( 66.66%)d 3.60( 26.08%) 158. (0.00000) RY*(18) C 7 s( 0.01%)p99.99( 2.94%)d99.99( 97.04%) 159. (0.00001) RY*(19) C 7 s( 7.23%)p 6.24( 45.10%)d 6.59( 47.67%) 160. (0.00000) RY*(20) C 7 s( 0.10%)p99.99( 96.20%)d37.38( 3.70%) 161. (0.00000) RY*(21) C 7 s( 0.01%)p99.99( 99.26%)d48.72( 0.73%) 162. (0.00000) RY*(22) C 7 s( 2.59%)p 2.72( 7.04%)d34.94( 90.38%) 163. (0.00538) RY*( 1) C 8 s( 0.59%)p99.99( 86.99%)d21.13( 12.42%) -0.0000 0.0155 0.0661 -0.0354 -0.0029 0.0110 -0.6735 -0.0359 0.0316 -0.0328 0.6314 -0.1041 0.0564 0.0008 -0.0096 -0.0047 -0.0003 0.1186 -0.2923 0.0002 -0.0019 -0.0033 -0.0006 0.0653 -0.1297 -0.0549 0.0245 164. (0.00214) RY*( 2) C 8 s( 1.81%)p53.46( 96.63%)d 0.86( 1.56%) -0.0000 -0.0134 0.1321 -0.0062 0.0203 -0.0240 -0.6550 0.1502 0.1612 -0.0309 -0.6890 0.0898 0.0654 0.0008 -0.0090 -0.0049 0.0020 0.0446 0.0603 0.0120 0.0006 0.0028 0.0038 0.0033 -0.0564 0.0727 -0.0363 165. (0.00126) RY*( 3) C 8 s( 0.99%)p84.18( 82.94%)d16.31( 16.07%) 0.0000 0.0010 0.0909 0.0380 0.0123 0.0028 0.0079 0.0231 -0.0028 -0.0006 0.0022 -0.0371 0.0012 -0.0011 0.9051 0.0576 0.0695 0.0331 -0.0097 0.0553 0.2442 0.2979 0.0891 -0.0111 -0.0055 -0.0007 -0.0037 166. (0.00100) RY*( 4) C 8 s( 46.06%)p 0.21( 9.74%)d 0.96( 44.20%) 0.0000 0.0060 0.6755 0.0542 0.0354 0.0162 0.2396 0.0421 -0.1413 -0.0016 -0.0872 -0.0344 0.0255 0.0012 -0.0886 -0.0237 -0.0119 0.5094 -0.2639 0.0556 -0.0121 -0.0158 0.0120 0.2658 -0.1777 0.0550 -0.0636 167. (0.00049) RY*( 5) C 8 s( 0.38%)p32.98( 12.56%)d99.99( 87.06%) 0.0000 -0.0015 0.0456 0.0392 -0.0137 0.0049 -0.0032 0.2071 -0.0935 0.0025 0.0348 0.1065 -0.0335 -0.0130 0.1315 0.1958 0.0669 0.0309 0.0834 -0.8239 -0.2274 -0.0359 -0.3375 0.0407 -0.1013 -0.0675 0.0209 168. (0.00036) RY*( 6) C 8 s( 9.38%)p 5.76( 54.04%)d 3.90( 36.59%) -0.0000 -0.0054 0.1134 0.2805 -0.0467 0.0152 -0.0663 0.5586 -0.2973 0.0054 0.1821 0.2702 -0.1505 0.0019 -0.0529 -0.0554 -0.0245 -0.0464 0.4255 0.2334 0.0854 -0.0392 0.1212 -0.0568 -0.2105 -0.2235 0.0849 169. (0.00016) RY*( 7) C 8 s( 8.74%)p 5.95( 51.96%)d 4.50( 39.31%) 0.0000 0.0111 0.2862 0.0216 -0.0697 0.0196 0.0883 0.3387 0.2231 -0.0014 0.1011 -0.1662 0.5529 -0.0015 -0.0263 0.0453 -0.0251 -0.0568 -0.0389 -0.0240 0.0003 -0.0685 0.0018 -0.5670 0.2390 0.0660 0.0076 170. (0.00012) RY*( 8) C 8 s( 23.84%)p 0.56( 13.34%)d 2.64( 62.82%) -0.0000 0.0208 0.4678 -0.1381 -0.0034 0.0033 -0.0739 -0.1820 -0.2493 -0.0307 0.0760 -0.0450 -0.1536 0.0003 -0.0036 -0.0158 -0.0006 -0.6154 0.1279 -0.0363 -0.0062 -0.0210 -0.0036 -0.0400 -0.0872 0.4492 -0.1424 171. (0.00007) RY*( 9) C 8 s( 61.82%)p 0.39( 23.80%)d 0.23( 14.38%) 172. (0.00006) RY*(10) C 8 s( 13.45%)p 2.25( 30.32%)d 4.18( 56.23%) 173. (0.00004) RY*(11) C 8 s( 1.33%)p47.57( 63.27%)d26.61( 35.40%) 174. (0.00002) RY*(12) C 8 s( 5.70%)p 6.36( 36.29%)d10.17( 58.01%) 175. (0.00002) RY*(13) C 8 s( 0.11%)p99.99( 36.61%)d99.99( 63.28%) 176. (0.00001) RY*(14) C 8 s( 18.27%)p 0.71( 13.00%)d 3.76( 68.74%) 177. (0.00001) RY*(15) C 8 s( 11.25%)p 5.62( 63.28%)d 2.26( 25.47%) 178. (0.00000) RY*(16) C 8 s( 0.20%)p29.18( 5.98%)d99.99( 93.82%) 179. (0.00000) RY*(17) C 8 s( 0.03%)p99.99( 91.88%)d99.99( 8.09%) 180. (0.00000) RY*(18) C 8 s( 0.04%)p49.81( 2.15%)d99.99( 97.80%) 181. (0.00000) RY*(19) C 8 s( 0.04%)p99.99( 88.61%)d99.99( 11.35%) 182. (0.00000) RY*(20) C 8 s( 0.93%)p34.12( 31.66%)d72.64( 67.41%) 183. (0.00000) RY*(21) C 8 s( 93.57%)p 0.04( 3.80%)d 0.03( 2.63%) 184. (0.00000) RY*(22) C 8 s( 1.62%)p 0.84( 1.36%)d59.95( 97.02%) 185. (0.00052) RY*( 1) H 9 s( 99.92%)p 0.00( 0.08%) -0.0010 0.9996 0.0003 0.0276 0.0043 -0.0068 186. (0.00020) RY*( 2) H 9 s( 0.37%)p99.99( 99.63%) 0.0005 -0.0068 0.0602 -0.0042 0.0298 -0.9977 187. (0.00016) RY*( 3) H 9 s( 83.40%)p 0.20( 16.60%) 0.0076 0.0046 0.9132 -0.2144 0.3401 0.0661 188. (0.00004) RY*( 4) H 9 s( 11.12%)p 7.99( 88.88%) 189. (0.00004) RY*( 5) H 9 s( 5.24%)p18.09( 94.76%) 190. (0.00044) RY*( 1) H 10 s( 97.46%)p 0.03( 2.54%) 0.0036 0.9870 0.0201 0.1004 0.1235 -0.0027 191. (0.00019) RY*( 2) H 10 s( 0.99%)p99.99( 99.01%) 0.0004 -0.0083 0.0990 0.0147 0.0165 -0.9948 192. (0.00018) RY*( 3) H 10 s( 92.20%)p 0.08( 7.80%) 0.0043 -0.0586 0.9584 0.0832 0.2466 0.1012 193. (0.00004) RY*( 4) H 10 s( 7.70%)p11.99( 92.30%) 194. (0.00004) RY*( 5) H 10 s( 1.69%)p58.21( 98.31%) 195. (0.00030) RY*( 1) H 11 s( 91.98%)p 0.09( 8.02%) 0.0058 0.9569 0.0638 0.2828 -0.0003 0.0156 196. (0.00019) RY*( 2) H 11 s( 0.07%)p99.99( 99.93%) 0.0004 0.0079 0.0256 0.0227 -0.0003 -0.9994 197. (0.00017) RY*( 3) H 11 s( 96.56%)p 0.04( 3.44%) 0.0028 -0.1197 0.9753 0.1834 -0.0000 0.0282 198. (0.00005) RY*( 4) H 11 s( 0.00%)p 1.00(100.00%) 199. (0.00002) RY*( 5) H 11 s( 11.43%)p 7.75( 88.57%) 200. (0.00044) RY*( 1) H 12 s( 97.50%)p 0.03( 2.50%) 0.0036 0.9872 0.0200 0.0992 -0.1230 -0.0032 201. (0.00019) RY*( 2) H 12 s( 1.18%)p84.01( 98.82%) 0.0004 -0.0092 0.1081 0.0149 -0.0186 -0.9938 202. (0.00018) RY*( 3) H 12 s( 91.96%)p 0.09( 8.04%) 0.0043 -0.0583 0.9572 0.0842 -0.2472 0.1105 203. (0.00004) RY*( 4) H 12 s( 7.72%)p11.95( 92.28%) 204. (0.00004) RY*( 5) H 12 s( 1.68%)p58.44( 98.32%) 205. (0.00050) RY*( 1) H 13 s( 99.92%)p 0.00( 0.08%) -0.0011 0.9996 -0.0002 0.0282 0.0002 -0.0062 206. (0.00020) RY*( 2) H 13 s( 0.38%)p99.99( 99.62%) 0.0004 -0.0062 0.0616 0.0017 -0.0297 -0.9976 207. (0.00016) RY*( 3) H 13 s( 83.00%)p 0.20( 17.00%) 0.0077 0.0069 0.9110 -0.2209 -0.3418 0.0660 208. (0.00004) RY*( 4) H 13 s( 11.18%)p 7.94( 88.82%) 209. (0.00004) RY*( 5) H 13 s( 5.56%)p17.00( 94.44%) 210. (0.00071) RY*( 1) H 14 s( 91.72%)p 0.09( 8.28%) -0.0037 0.9577 -0.0015 0.2873 0.0035 -0.0159 211. (0.00016) RY*( 2) H 14 s( 71.85%)p 0.39( 28.15%) 0.0068 0.0185 0.8474 -0.0858 0.2448 -0.4628 212. (0.00015) RY*( 3) H 14 s( 8.04%)p11.43( 91.96%) -0.0002 0.2188 -0.1805 -0.7479 -0.4352 -0.4133 213. (0.00012) RY*( 4) H 14 s( 8.61%)p10.61( 91.39%) 0.0020 0.1822 0.2300 -0.5711 0.3130 0.6999 214. (0.00003) RY*( 5) H 14 s( 19.80%)p 4.05( 80.20%) 215. (0.00058) RY*( 1) H 15 s( 80.76%)p 0.24( 19.24%) -0.0036 0.8986 -0.0120 0.4303 -0.0240 0.0815 216. (0.00016) RY*( 2) H 15 s( 62.96%)p 0.59( 37.04%) 0.0078 0.2000 0.7678 -0.4627 0.1023 0.3819 217. (0.00014) RY*( 3) H 15 s( 0.85%)p99.99( 99.15%) 0.0012 0.0229 0.0894 -0.0932 -0.9906 -0.0393 218. (0.00011) RY*( 4) H 15 s( 34.20%)p 1.92( 65.80%) 0.0019 -0.3861 0.4392 0.7662 -0.0517 0.2614 219. (0.00003) RY*( 5) H 15 s( 21.26%)p 3.70( 78.74%) 220. (0.02266) BD*( 1) C 1 - C 2 ( 51.52%) 0.7178* C 1 s( 34.38%)p 1.90( 65.48%)d 0.00( 0.14%) 0.0001 0.5862 -0.0118 0.0030 0.0007 -0.4222 0.0367 0.0029 0.0023 0.6892 0.0013 -0.0139 0.0029 -0.0006 0.0007 0.0003 0.0000 -0.0172 -0.0089 0.0000 0.0000 0.0000 -0.0001 -0.0134 -0.0044 -0.0286 0.0041 ( 48.48%) -0.6963* C 2 s( 39.03%)p 1.56( 60.91%)d 0.00( 0.06%) 0.0000 0.6247 0.0031 -0.0014 0.0000 0.3298 0.0152 -0.0052 -0.0007 -0.7071 0.0071 0.0065 0.0007 0.0027 0.0001 -0.0000 0.0000 -0.0030 -0.0127 0.0004 0.0002 -0.0005 -0.0002 -0.0032 -0.0115 -0.0148 -0.0064 221. (0.01436) BD*( 1) C 1 - C 5 ( 48.69%) 0.6978* C 1 s( 36.27%)p 1.75( 63.62%)d 0.00( 0.11%) 0.0002 -0.6020 0.0165 0.0018 0.0001 -0.7962 0.0124 0.0111 -0.0015 0.0245 -0.0375 0.0046 -0.0014 -0.0045 0.0002 0.0000 -0.0001 -0.0099 0.0026 -0.0004 -0.0000 0.0001 -0.0000 -0.0156 -0.0102 0.0249 -0.0035 ( 51.31%) -0.7163* C 5 s( 34.82%)p 1.87( 65.05%)d 0.00( 0.12%) -0.0001 -0.5899 0.0153 0.0005 0.0001 0.8046 -0.0173 -0.0120 0.0004 0.0292 -0.0432 0.0037 -0.0022 0.0035 -0.0002 0.0000 0.0000 0.0050 -0.0019 -0.0003 -0.0000 0.0000 0.0000 -0.0184 -0.0107 0.0272 -0.0052 222. (0.31067) BD*( 2) C 1 - C 5 ( 47.91%) 0.6922* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0005 -0.0011 -0.0006 -0.0003 0.0053 -0.0008 -0.0011 -0.0003 0.0020 -0.0005 0.0001 -0.0004 -0.9995 -0.0191 -0.0183 -0.0031 0.0004 -0.0003 -0.0072 -0.0087 -0.0140 0.0006 -0.0003 -0.0000 -0.0004 0.0002 ( 52.09%) -0.7217* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0000 0.0005 0.0005 0.0002 0.0042 -0.0003 -0.0001 0.0001 0.0031 0.0001 -0.0002 0.0002 -0.9996 -0.0088 -0.0149 -0.0023 0.0001 0.0001 0.0150 0.0058 -0.0134 0.0004 0.0001 -0.0002 0.0001 0.0000 223. (0.01308) BD*( 1) C 1 - H 13 ( 38.60%) 0.6213* C 1 s( 29.21%)p 2.42( 70.74%)d 0.00( 0.05%) -0.0003 0.5400 0.0226 -0.0011 -0.0006 -0.4309 -0.0252 0.0009 0.0008 -0.7219 0.0018 -0.0005 0.0038 -0.0034 -0.0003 -0.0003 -0.0001 0.0111 0.0103 0.0003 -0.0001 0.0005 -0.0002 -0.0044 -0.0056 -0.0141 0.0001 ( 61.40%) -0.7836* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0009 0.0097 0.0187 -0.0001 224. (0.03763) BD*( 1) C 2 - N 3 ( 65.92%) 0.8119* C 2 s( 21.72%)p 3.60( 78.19%)d 0.00( 0.08%) -0.0001 0.4658 -0.0145 0.0043 -0.0002 -0.8837 0.0291 0.0101 0.0068 -0.0001 -0.0007 -0.0001 -0.0001 0.0070 0.0002 -0.0001 -0.0001 0.0000 -0.0000 -0.0007 -0.0007 0.0000 0.0000 -0.0007 0.0238 -0.0111 -0.0118 ( 34.08%) -0.5838* N 3 s( 32.85%)p 2.04( 67.06%)d 0.00( 0.09%) 0.0001 0.5731 -0.0096 -0.0020 0.0001 0.8187 0.0136 -0.0110 -0.0000 -0.0018 0.0001 0.0001 0.0000 -0.0052 -0.0004 -0.0007 -0.0001 0.0002 -0.0001 -0.0008 0.0001 -0.0000 0.0000 0.0254 -0.0012 -0.0149 0.0005 225. (0.02255) BD*( 1) C 2 - C 8 ( 48.48%) 0.6963* C 2 s( 39.08%)p 1.56( 60.86%)d 0.00( 0.06%) -0.0000 -0.6252 -0.0029 0.0014 -0.0000 -0.3298 -0.0153 0.0051 0.0007 -0.7067 0.0072 0.0063 0.0006 -0.0024 -0.0001 0.0000 -0.0000 -0.0029 -0.0127 -0.0004 -0.0002 -0.0005 -0.0002 0.0031 0.0115 0.0146 0.0064 ( 51.52%) -0.7178* C 8 s( 34.41%)p 1.90( 65.45%)d 0.00( 0.14%) -0.0001 -0.5865 0.0116 -0.0029 -0.0007 0.4220 -0.0366 -0.0029 -0.0022 0.6891 0.0012 -0.0138 0.0029 0.0017 -0.0006 -0.0003 -0.0000 -0.0173 -0.0089 -0.0001 0.0000 -0.0000 -0.0001 0.0135 0.0043 0.0287 -0.0042 226. (0.41551) BD*( 2) C 2 - C 8 ( 44.94%) 0.6704* C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.01%) 0.0000 0.0065 0.0004 -0.0005 -0.0003 -0.0046 -0.0006 0.0000 -0.0002 -0.0002 0.0011 0.0006 0.0005 -0.9996 -0.0192 -0.0139 -0.0065 -0.0005 0.0002 0.0004 -0.0066 -0.0053 -0.0084 0.0005 0.0001 0.0006 0.0001 ( 55.06%) -0.7420* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0008 0.0008 0.0004 0.0000 0.0035 -0.0011 -0.0015 0.0000 0.0010 -0.0003 -0.0012 0.0003 -0.9995 -0.0069 -0.0203 -0.0028 -0.0000 0.0001 0.0063 -0.0014 0.0195 0.0057 -0.0009 0.0005 -0.0001 0.0001 227. (0.00797) BD*( 1) N 3 - H 4 ( 27.57%) 0.5250* N 3 s( 22.38%)p 3.46( 77.46%)d 0.01( 0.16%) -0.0001 0.4731 0.0037 0.0004 -0.0000 -0.3353 0.0118 -0.0032 0.0007 -0.6664 -0.0041 -0.0005 -0.0001 -0.4667 0.0015 -0.0022 -0.0005 0.0173 0.0021 0.0150 0.0004 0.0296 -0.0003 -0.0144 -0.0008 -0.0033 0.0003 ( 72.43%) -0.8511* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0026 0.0003 0.0054 0.0131 0.0095 228. (0.00705) BD*( 1) N 3 - H 14 ( 27.59%) 0.5253* N 3 s( 22.39%)p 3.46( 77.45%)d 0.01( 0.16%) 0.0001 -0.4732 -0.0035 -0.0001 0.0000 0.3316 -0.0121 0.0035 -0.0007 -0.7405 -0.0048 -0.0007 -0.0001 0.3405 -0.0009 0.0018 0.0003 0.0189 0.0024 -0.0109 -0.0003 0.0243 -0.0003 0.0196 0.0008 0.0118 -0.0004 ( 72.41%) -0.8509* H 14 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0025 -0.0004 -0.0050 0.0145 -0.0069 229. (0.01277) BD*( 1) N 3 - H 15 ( 27.48%) 0.5242* N 3 s( 22.32%)p 3.47( 77.51%)d 0.01( 0.17%) 0.0001 -0.4725 -0.0043 -0.0012 0.0000 0.3254 -0.0110 0.0017 -0.0008 0.0722 0.0004 0.0001 0.0000 -0.8147 0.0036 -0.0036 -0.0008 -0.0019 -0.0002 0.0253 0.0007 0.0053 0.0000 -0.0054 0.0005 -0.0317 -0.0004 ( 72.52%) -0.8516* H 15 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0032 0.0002 -0.0049 -0.0014 0.0163 230. (0.01459) BD*( 1) C 5 - C 6 ( 49.71%) 0.7051* C 5 s( 35.88%)p 1.78( 64.01%)d 0.00( 0.11%) -0.0001 -0.5989 0.0118 0.0001 0.0001 -0.4145 0.0434 0.0021 0.0012 -0.6828 -0.0073 0.0114 -0.0002 -0.0038 0.0001 -0.0000 -0.0000 -0.0120 -0.0091 -0.0002 0.0000 -0.0001 -0.0001 0.0149 0.0035 0.0252 -0.0044 ( 50.29%) -0.7091* C 6 s( 35.35%)p 1.83( 64.54%)d 0.00( 0.12%) -0.0001 -0.5944 0.0118 -0.0001 -0.0003 0.3807 0.0271 -0.0087 0.0013 0.7059 -0.0349 -0.0082 -0.0010 0.0016 0.0001 -0.0000 0.0000 -0.0187 -0.0079 -0.0003 0.0001 -0.0001 -0.0000 0.0047 0.0063 0.0257 -0.0046 231. (0.01231) BD*( 1) C 5 - H 12 ( 38.23%) 0.6183* C 5 s( 29.17%)p 2.43( 70.78%)d 0.00( 0.05%) -0.0004 0.5397 0.0216 0.0003 0.0002 0.4209 0.0052 0.0022 -0.0009 -0.7282 -0.0184 -0.0036 0.0007 -0.0005 -0.0000 0.0000 -0.0000 -0.0153 -0.0074 -0.0000 -0.0000 0.0001 -0.0000 -0.0084 -0.0050 -0.0081 -0.0032 ( 61.77%) -0.7860* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0010 -0.0105 0.0178 0.0000 232. (0.01457) BD*( 1) C 6 - C 7 ( 50.29%) 0.7092* C 6 s( 35.37%)p 1.82( 64.52%)d 0.00( 0.12%) 0.0001 0.5946 -0.0119 0.0001 0.0003 -0.3805 -0.0270 0.0087 -0.0013 0.7059 -0.0349 -0.0082 -0.0010 -0.0008 -0.0001 0.0001 -0.0000 -0.0187 -0.0079 0.0002 -0.0001 -0.0002 -0.0000 -0.0047 -0.0063 -0.0257 0.0046 ( 49.71%) -0.7050* C 7 s( 35.90%)p 1.78( 63.99%)d 0.00( 0.11%) 0.0001 0.5991 -0.0117 -0.0003 -0.0001 0.4143 -0.0435 -0.0021 -0.0011 -0.6827 -0.0073 0.0115 -0.0003 0.0045 -0.0001 0.0000 0.0000 -0.0120 -0.0091 0.0001 -0.0000 -0.0001 -0.0001 -0.0149 -0.0036 -0.0253 0.0044 233. (0.27824) BD*( 2) C 6 - C 7 ( 50.49%) 0.7105* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0005 0.0005 0.0003 0.0001 -0.0040 -0.0002 -0.0003 -0.0001 -0.0005 0.0000 -0.0002 -0.0001 0.9995 0.0118 0.0137 0.0035 0.0000 -0.0000 -0.0224 0.0001 0.0057 0.0040 -0.0002 0.0001 -0.0002 -0.0000 ( 49.51%) -0.7037* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0007 -0.0000 0.0003 -0.0001 -0.0054 -0.0000 -0.0005 0.0000 0.0027 0.0001 -0.0001 0.0001 0.9996 0.0130 0.0127 0.0034 0.0001 -0.0000 -0.0069 0.0035 -0.0211 -0.0026 -0.0001 0.0001 0.0003 -0.0001 234. (0.01259) BD*( 1) C 6 - H 11 ( 38.25%) 0.6185* C 6 s( 29.16%)p 2.43( 70.79%)d 0.00( 0.05%) 0.0004 -0.5397 -0.0193 0.0002 0.0006 -0.8412 -0.0187 -0.0044 0.0012 0.0002 0.0000 0.0000 0.0000 -0.0036 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0174 -0.0092 0.0077 0.0036 ( 61.75%) -0.7858* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0000 -0.0010 0.0206 0.0000 0.0001 235. (0.01442) BD*( 1) C 7 - C 8 ( 51.31%) 0.7163* C 7 s( 34.80%)p 1.87( 65.08%)d 0.00( 0.12%) 0.0001 0.5897 -0.0154 -0.0004 -0.0001 -0.8047 0.0175 0.0120 -0.0004 0.0292 -0.0433 0.0037 -0.0022 -0.0040 0.0002 -0.0000 -0.0000 0.0050 -0.0019 0.0003 0.0000 0.0000 0.0000 0.0183 0.0108 -0.0272 0.0053 ( 48.69%) -0.6978* C 8 s( 36.25%)p 1.76( 63.64%)d 0.00( 0.11%) -0.0002 0.6018 -0.0162 -0.0017 -0.0001 0.7963 -0.0123 -0.0112 0.0015 0.0248 -0.0375 0.0047 -0.0015 0.0033 -0.0002 -0.0001 0.0000 -0.0099 0.0027 0.0003 0.0000 0.0001 -0.0001 0.0157 0.0102 -0.0249 0.0035 236. (0.01232) BD*( 1) C 7 - H 10 ( 38.22%) 0.6182* C 7 s( 29.18%)p 2.43( 70.78%)d 0.00( 0.05%) 0.0004 -0.5397 -0.0217 -0.0003 -0.0002 -0.4208 -0.0052 -0.0021 0.0009 -0.7282 -0.0184 -0.0036 0.0008 -0.0007 0.0000 -0.0000 0.0000 -0.0153 -0.0074 0.0001 0.0000 0.0001 -0.0000 0.0084 0.0050 0.0080 0.0033 ( 61.78%) -0.7860* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0010 0.0106 0.0178 -0.0000 237. (0.01313) BD*( 1) C 8 - H 9 ( 38.64%) 0.6216* C 8 s( 29.19%)p 2.42( 70.76%)d 0.00( 0.05%) 0.0003 -0.5398 -0.0222 0.0011 0.0006 0.4309 0.0255 -0.0010 -0.0006 -0.7220 0.0020 -0.0005 0.0038 0.0003 0.0003 0.0002 0.0001 0.0112 0.0103 -0.0003 0.0002 0.0006 -0.0002 0.0044 0.0057 0.0142 -0.0001 ( 61.36%) -0.7833* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 -0.0009 -0.0097 0.0188 0.0001 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.2 118.3 -- -- -- 89.8 296.1 2.3 2. BD ( 1) C 1 - C 5 89.7 0.4 -- -- -- 90.2 179.1 1.3 3. BD ( 2) C 1 - C 5 89.7 0.4 0.2 203.1 89.9 179.7 39.6 89.9 4. BD ( 1) C 1 - H 13 90.2 240.0 90.3 237.6 2.3 -- -- -- 6. BD ( 1) C 2 - C 8 89.8 61.6 89.8 63.9 2.3 -- -- -- 7. BD ( 2) C 2 - C 8 89.8 61.6 179.7 159.4 90.2 179.9 350.3 89.9 11. BD ( 1) C 5 - C 6 89.8 60.3 89.7 61.6 1.3 90.1 238.8 1.4 13. BD ( 1) C 6 - C 7 90.2 119.7 90.1 121.2 1.4 89.7 298.4 1.3 14. BD ( 2) C 6 - C 7 90.2 119.7 179.7 10.2 89.9 179.6 334.6 89.9 16. BD ( 1) C 7 - C 8 90.3 179.6 90.3 180.9 1.3 -- -- -- 18. BD ( 1) C 8 - H 9 90.2 120.0 90.1 122.4 2.4 -- -- -- 222. BD*( 2) C 1 - C 5 89.7 0.4 0.2 203.1 89.9 179.7 39.6 89.9 226. BD*( 2) C 2 - C 8 89.8 61.6 179.7 159.4 90.2 179.9 350.3 89.9 233. BD*( 2) C 6 - C 7 90.2 119.7 179.7 10.2 89.9 179.6 334.6 89.9 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 / 70. RY*( 1) N 3 0.83 1.32 0.030 1. BD ( 1) C 1 - C 2 / 97. RY*( 1) C 5 1.86 2.00 0.055 1. BD ( 1) C 1 - C 2 / 98. RY*( 2) C 5 1.29 2.04 0.046 1. BD ( 1) C 1 - C 2 /163. RY*( 1) C 8 1.42 2.03 0.048 1. BD ( 1) C 1 - C 2 /164. RY*( 2) C 8 0.83 2.01 0.037 1. BD ( 1) C 1 - C 2 /221. BD*( 1) C 1 - C 5 2.84 1.30 0.054 1. BD ( 1) C 1 - C 2 /223. BD*( 1) C 1 - H 13 1.11 1.16 0.032 1. BD ( 1) C 1 - C 2 /225. BD*( 1) C 2 - C 8 5.31 1.29 0.074 1. BD ( 1) C 1 - C 2 /228. BD*( 1) N 3 - H 14 0.85 1.02 0.026 1. BD ( 1) C 1 - C 2 /231. BD*( 1) C 5 - H 12 1.94 1.19 0.043 1. BD ( 1) C 1 - C 2 /237. BD*( 1) C 8 - H 9 2.03 1.15 0.043 2. BD ( 1) C 1 - C 5 / 48. RY*( 1) C 2 1.97 1.89 0.055 2. BD ( 1) C 1 - C 5 / 49. RY*( 2) C 2 0.65 2.08 0.033 2. BD ( 1) C 1 - C 5 /119. RY*( 1) C 6 1.37 1.99 0.047 2. BD ( 1) C 1 - C 5 /120. RY*( 2) C 6 1.28 2.11 0.047 2. BD ( 1) C 1 - C 5 /220. BD*( 1) C 1 - C 2 3.56 1.26 0.060 2. BD ( 1) C 1 - C 5 /223. BD*( 1) C 1 - H 13 1.30 1.12 0.034 2. BD ( 1) C 1 - C 5 /224. BD*( 1) C 2 - N 3 5.82 0.93 0.066 2. BD ( 1) C 1 - C 5 /230. BD*( 1) C 5 - C 6 2.29 1.28 0.048 2. BD ( 1) C 1 - C 5 /231. BD*( 1) C 5 - H 12 0.84 1.15 0.028 2. BD ( 1) C 1 - C 5 /234. BD*( 1) C 6 - H 11 2.10 1.16 0.044 3. BD ( 2) C 1 - C 5 /123. RY*( 5) C 6 0.64 0.88 0.023 3. BD ( 2) C 1 - C 5 /226. BD*( 2) C 2 - C 8 23.74 0.26 0.071 3. BD ( 2) C 1 - C 5 /233. BD*( 2) C 6 - C 7 18.19 0.30 0.067 4. BD ( 1) C 1 - H 13 / 49. RY*( 2) C 2 1.57 1.91 0.049 4. BD ( 1) C 1 - H 13 / 52. RY*( 5) C 2 0.61 3.49 0.041 4. BD ( 1) C 1 - H 13 / 97. RY*( 1) C 5 1.37 1.80 0.044 4. BD ( 1) C 1 - H 13 /220. BD*( 1) C 1 - C 2 0.69 1.09 0.024 4. BD ( 1) C 1 - H 13 /221. BD*( 1) C 1 - C 5 0.99 1.10 0.030 4. BD ( 1) C 1 - H 13 /224. BD*( 1) C 2 - N 3 1.02 0.76 0.025 4. BD ( 1) C 1 - H 13 /225. BD*( 1) C 2 - C 8 4.64 1.09 0.063 4. BD ( 1) C 1 - H 13 /230. BD*( 1) C 5 - C 6 3.21 1.11 0.053 5. BD ( 1) C 2 - N 3 / 26. RY*( 1) C 1 0.85 2.11 0.038 5. BD ( 1) C 2 - N 3 /163. RY*( 1) C 8 0.81 2.11 0.037 5. BD ( 1) C 2 - N 3 /221. BD*( 1) C 1 - C 5 1.38 1.39 0.039 5. BD ( 1) C 2 - N 3 /235. BD*( 1) C 7 - C 8 1.38 1.39 0.039 6. BD ( 1) C 2 - C 8 / 26. RY*( 1) C 1 1.44 2.03 0.048 6. BD ( 1) C 2 - C 8 / 27. RY*( 2) C 1 0.81 2.02 0.036 6. BD ( 1) C 2 - C 8 / 70. RY*( 1) N 3 0.71 1.32 0.028 6. BD ( 1) C 2 - C 8 /141. RY*( 1) C 7 1.87 2.00 0.055 6. BD ( 1) C 2 - C 8 /142. RY*( 2) C 7 1.28 2.04 0.046 6. BD ( 1) C 2 - C 8 /220. BD*( 1) C 1 - C 2 5.33 1.29 0.074 6. BD ( 1) C 2 - C 8 /223. BD*( 1) C 1 - H 13 2.01 1.16 0.043 6. BD ( 1) C 2 - C 8 /227. BD*( 1) N 3 - H 4 0.76 1.02 0.025 6. BD ( 1) C 2 - C 8 /235. BD*( 1) C 7 - C 8 2.86 1.30 0.055 6. BD ( 1) C 2 - C 8 /236. BD*( 1) C 7 - H 10 1.93 1.19 0.043 6. BD ( 1) C 2 - C 8 /237. BD*( 1) C 8 - H 9 1.11 1.16 0.032 7. BD ( 2) C 2 - C 8 / 28. RY*( 3) C 1 1.98 0.95 0.042 7. BD ( 2) C 2 - C 8 / 71. RY*( 2) N 3 0.66 1.73 0.032 7. BD ( 2) C 2 - C 8 /145. RY*( 5) C 7 1.10 0.92 0.031 7. BD ( 2) C 2 - C 8 /222. BD*( 2) C 1 - C 5 18.47 0.31 0.069 7. BD ( 2) C 2 - C 8 /227. BD*( 1) N 3 - H 4 1.25 0.57 0.026 7. BD ( 2) C 2 - C 8 /229. BD*( 1) N 3 - H 15 3.08 0.57 0.040 7. BD ( 2) C 2 - C 8 /233. BD*( 2) C 6 - C 7 15.07 0.33 0.063 8. BD ( 1) N 3 - H 4 / 48. RY*( 1) C 2 0.84 1.94 0.036 8. BD ( 1) N 3 - H 4 /225. BD*( 1) C 2 - C 8 1.88 1.31 0.044 8. BD ( 1) N 3 - H 4 /226. BD*( 2) C 2 - C 8 0.79 0.75 0.024 9. BD ( 1) N 3 - H 14 / 48. RY*( 1) C 2 1.25 1.94 0.044 9. BD ( 1) N 3 - H 14 /220. BD*( 1) C 1 - C 2 2.17 1.30 0.048 10. BD ( 1) N 3 - H 15 / 50. RY*( 3) C 2 1.42 1.64 0.043 10. BD ( 1) N 3 - H 15 /226. BD*( 2) C 2 - C 8 2.28 0.75 0.041 11. BD ( 1) C 5 - C 6 / 26. RY*( 1) C 1 0.76 1.98 0.035 11. BD ( 1) C 5 - C 6 / 27. RY*( 2) C 1 1.77 1.97 0.053 11. BD ( 1) C 5 - C 6 /141. RY*( 1) C 7 1.18 1.96 0.043 11. BD ( 1) C 5 - C 6 /142. RY*( 2) C 7 1.57 2.00 0.050 11. BD ( 1) C 5 - C 6 /221. BD*( 1) C 1 - C 5 2.45 1.26 0.050 11. BD ( 1) C 5 - C 6 /223. BD*( 1) C 1 - H 13 2.67 1.11 0.049 11. BD ( 1) C 5 - C 6 /231. BD*( 1) C 5 - H 12 1.00 1.15 0.030 11. BD ( 1) C 5 - C 6 /232. BD*( 1) C 6 - C 7 2.39 1.27 0.049 11. BD ( 1) C 5 - C 6 /234. BD*( 1) C 6 - H 11 0.88 1.15 0.029 11. BD ( 1) C 5 - C 6 /236. BD*( 1) C 7 - H 10 2.32 1.15 0.046 12. BD ( 1) C 5 - H 12 / 26. RY*( 1) C 1 1.46 1.79 0.046 12. BD ( 1) C 5 - H 12 /119. RY*( 1) C 6 1.45 1.79 0.046 12. BD ( 1) C 5 - H 12 /220. BD*( 1) C 1 - C 2 3.67 1.06 0.056 12. BD ( 1) C 5 - H 12 /221. BD*( 1) C 1 - C 5 0.53 1.07 0.021 12. BD ( 1) C 5 - H 12 /223. BD*( 1) C 1 - H 13 0.51 0.92 0.019 12. BD ( 1) C 5 - H 12 /230. BD*( 1) C 5 - C 6 0.66 1.08 0.024 12. BD ( 1) C 5 - H 12 /232. BD*( 1) C 6 - C 7 3.72 1.08 0.057 12. BD ( 1) C 5 - H 12 /234. BD*( 1) C 6 - H 11 0.55 0.97 0.021 13. BD ( 1) C 6 - C 7 / 97. RY*( 1) C 5 1.19 1.96 0.043 13. BD ( 1) C 6 - C 7 / 98. RY*( 2) C 5 1.57 2.00 0.050 13. BD ( 1) C 6 - C 7 /163. RY*( 1) C 8 0.78 1.98 0.035 13. BD ( 1) C 6 - C 7 /164. RY*( 2) C 8 1.72 1.97 0.052 13. BD ( 1) C 6 - C 7 /230. BD*( 1) C 5 - C 6 2.39 1.27 0.049 13. BD ( 1) C 6 - C 7 /231. BD*( 1) C 5 - H 12 2.31 1.15 0.046 13. BD ( 1) C 6 - C 7 /234. BD*( 1) C 6 - H 11 0.89 1.16 0.029 13. BD ( 1) C 6 - C 7 /235. BD*( 1) C 7 - C 8 2.45 1.26 0.050 13. BD ( 1) C 6 - C 7 /236. BD*( 1) C 7 - H 10 1.00 1.15 0.030 13. BD ( 1) C 6 - C 7 /237. BD*( 1) C 8 - H 9 2.68 1.11 0.049 14. BD ( 2) C 6 - C 7 /222. BD*( 2) C 1 - C 5 21.46 0.27 0.069 14. BD ( 2) C 6 - C 7 /226. BD*( 2) C 2 - C 8 25.65 0.25 0.071 15. BD ( 1) C 6 - H 11 / 97. RY*( 1) C 5 1.51 1.76 0.046 15. BD ( 1) C 6 - H 11 /141. RY*( 1) C 7 1.51 1.76 0.046 15. BD ( 1) C 6 - H 11 /221. BD*( 1) C 1 - C 5 4.01 1.06 0.058 15. BD ( 1) C 6 - H 11 /230. BD*( 1) C 5 - C 6 0.60 1.08 0.023 15. BD ( 1) C 6 - H 11 /231. BD*( 1) C 5 - H 12 0.55 0.95 0.021 15. BD ( 1) C 6 - H 11 /232. BD*( 1) C 6 - C 7 0.61 1.08 0.023 15. BD ( 1) C 6 - H 11 /235. BD*( 1) C 7 - C 8 4.02 1.06 0.059 15. BD ( 1) C 6 - H 11 /236. BD*( 1) C 7 - H 10 0.56 0.95 0.021 16. BD ( 1) C 7 - C 8 / 48. RY*( 1) C 2 1.32 1.89 0.045 16. BD ( 1) C 7 - C 8 / 49. RY*( 2) C 2 1.27 2.08 0.046 16. BD ( 1) C 7 - C 8 /119. RY*( 1) C 6 1.36 1.99 0.047 16. BD ( 1) C 7 - C 8 /120. RY*( 2) C 6 1.29 2.11 0.047 16. BD ( 1) C 7 - C 8 /224. BD*( 1) C 2 - N 3 5.84 0.93 0.066 16. BD ( 1) C 7 - C 8 /225. BD*( 1) C 2 - C 8 3.57 1.26 0.060 16. BD ( 1) C 7 - C 8 /232. BD*( 1) C 6 - C 7 2.30 1.28 0.049 16. BD ( 1) C 7 - C 8 /234. BD*( 1) C 6 - H 11 2.11 1.16 0.044 16. BD ( 1) C 7 - C 8 /236. BD*( 1) C 7 - H 10 0.84 1.15 0.028 16. BD ( 1) C 7 - C 8 /237. BD*( 1) C 8 - H 9 1.29 1.12 0.034 17. BD ( 1) C 7 - H 10 /119. RY*( 1) C 6 1.45 1.79 0.046 17. BD ( 1) C 7 - H 10 /163. RY*( 1) C 8 1.47 1.80 0.046 17. BD ( 1) C 7 - H 10 /225. BD*( 1) C 2 - C 8 3.67 1.06 0.056 17. BD ( 1) C 7 - H 10 /230. BD*( 1) C 5 - C 6 3.72 1.08 0.057 17. BD ( 1) C 7 - H 10 /232. BD*( 1) C 6 - C 7 0.67 1.08 0.024 17. BD ( 1) C 7 - H 10 /234. BD*( 1) C 6 - H 11 0.55 0.97 0.021 17. BD ( 1) C 7 - H 10 /235. BD*( 1) C 7 - C 8 0.53 1.07 0.021 17. BD ( 1) C 7 - H 10 /237. BD*( 1) C 8 - H 9 0.50 0.92 0.019 18. BD ( 1) C 8 - H 9 / 49. RY*( 2) C 2 1.29 1.91 0.045 18. BD ( 1) C 8 - H 9 / 52. RY*( 5) C 2 0.64 3.49 0.043 18. BD ( 1) C 8 - H 9 /141. RY*( 1) C 7 1.37 1.80 0.044 18. BD ( 1) C 8 - H 9 /220. BD*( 1) C 1 - C 2 4.65 1.09 0.064 18. BD ( 1) C 8 - H 9 /224. BD*( 1) C 2 - N 3 1.01 0.76 0.025 18. BD ( 1) C 8 - H 9 /225. BD*( 1) C 2 - C 8 0.69 1.09 0.024 18. BD ( 1) C 8 - H 9 /232. BD*( 1) C 6 - C 7 3.20 1.11 0.053 18. BD ( 1) C 8 - H 9 /235. BD*( 1) C 7 - C 8 0.98 1.10 0.029 19. CR ( 1) C 1 / 48. RY*( 1) C 2 1.62 11.23 0.121 19. CR ( 1) C 1 / 49. RY*( 2) C 2 0.84 11.42 0.087 19. CR ( 1) C 1 / 98. RY*( 2) C 5 1.71 11.35 0.124 19. CR ( 1) C 1 /224. BD*( 1) C 2 - N 3 0.78 10.27 0.081 19. CR ( 1) C 1 /225. BD*( 1) C 2 - C 8 1.14 10.60 0.099 19. CR ( 1) C 1 /230. BD*( 1) C 5 - C 6 0.65 10.62 0.074 20. CR ( 1) C 2 / 27. RY*( 2) C 1 1.82 11.39 0.129 20. CR ( 1) C 2 /164. RY*( 2) C 8 1.84 11.39 0.129 20. CR ( 1) C 2 /220. BD*( 1) C 1 - C 2 0.76 10.67 0.081 20. CR ( 1) C 2 /221. BD*( 1) C 1 - C 5 0.52 10.68 0.067 20. CR ( 1) C 2 /224. BD*( 1) C 2 - N 3 1.18 10.34 0.100 20. CR ( 1) C 2 /225. BD*( 1) C 2 - C 8 0.77 10.67 0.081 20. CR ( 1) C 2 /235. BD*( 1) C 7 - C 8 0.52 10.68 0.067 21. CR ( 1) N 3 / 49. RY*( 2) C 2 1.09 15.67 0.117 21. CR ( 1) N 3 / 92. RY*( 1) H 4 0.56 15.40 0.083 21. CR ( 1) N 3 /210. RY*( 1) H 14 0.57 15.41 0.084 22. CR ( 1) C 5 / 27. RY*( 2) C 1 0.82 11.31 0.086 22. CR ( 1) C 5 /120. RY*( 2) C 6 1.51 11.44 0.117 22. CR ( 1) C 5 /220. BD*( 1) C 1 - C 2 0.66 10.59 0.075 22. CR ( 1) C 5 /232. BD*( 1) C 6 - C 7 0.68 10.61 0.076 23. CR ( 1) C 6 / 98. RY*( 2) C 5 1.37 11.33 0.111 23. CR ( 1) C 6 /142. RY*( 2) C 7 1.37 11.33 0.111 23. CR ( 1) C 6 /197. RY*( 3) H 11 0.53 12.19 0.071 23. CR ( 1) C 6 /221. BD*( 1) C 1 - C 5 0.71 10.59 0.078 23. CR ( 1) C 6 /235. BD*( 1) C 7 - C 8 0.71 10.59 0.078 24. CR ( 1) C 7 /120. RY*( 2) C 6 1.52 11.44 0.118 24. CR ( 1) C 7 /164. RY*( 2) C 8 0.81 11.31 0.086 24. CR ( 1) C 7 /225. BD*( 1) C 2 - C 8 0.66 10.59 0.075 24. CR ( 1) C 7 /230. BD*( 1) C 5 - C 6 0.68 10.61 0.076 25. CR ( 1) C 8 / 48. RY*( 1) C 2 2.18 11.23 0.140 25. CR ( 1) C 8 /142. RY*( 2) C 7 1.72 11.35 0.125 25. CR ( 1) C 8 /220. BD*( 1) C 1 - C 2 1.14 10.60 0.099 25. CR ( 1) C 8 /224. BD*( 1) C 2 - N 3 0.79 10.27 0.081 25. CR ( 1) C 8 /232. BD*( 1) C 6 - C 7 0.65 10.62 0.074 222. BD*( 2) C 1 - C 5 / 28. RY*( 3) C 1 0.99 0.63 0.057 222. BD*( 2) C 1 - C 5 /100. RY*( 4) C 5 1.95 0.77 0.087 222. BD*( 2) C 1 - C 5 /233. BD*( 2) C 6 - C 7 179.29 0.01 0.083 226. BD*( 2) C 2 - C 8 / 28. RY*( 3) C 1 0.64 0.66 0.040 226. BD*( 2) C 2 - C 8 /165. RY*( 3) C 8 2.99 0.77 0.094 226. BD*( 2) C 2 - C 8 /222. BD*( 2) C 1 - C 5 126.08 0.02 0.081 226. BD*( 2) C 2 - C 8 /229. BD*( 1) N 3 - H 15 1.43 0.28 0.039 226. BD*( 2) C 2 - C 8 /233. BD*( 2) C 6 - C 7 81.29 0.04 0.084 233. BD*( 2) C 6 - C 7 /123. RY*( 5) C 6 1.96 0.58 0.081 233. BD*( 2) C 6 - C 7 /145. RY*( 5) C 7 1.19 0.60 0.064 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H8N) 1. BD ( 1) C 1 - C 2 1.97509 -0.89848 225(g),221(g),237(v),231(v) 97(v),163(v),98(v),223(g) 228(v),70(v),164(v) 2. BD ( 1) C 1 - C 5 1.97190 -0.86229 224(v),220(g),230(g),234(v) 48(v),119(v),223(g),120(v) 231(g),49(v) 3. BD ( 2) C 1 - C 5 1.64314 -0.41465 226(v),233(v),123(v) 4. BD ( 1) C 1 - H 13 1.97650 -0.69436 225(v),230(v),49(v),97(v) 224(v),221(g),220(g),52(v) 5. BD ( 1) C 2 - N 3 1.99279 -0.98220 221(v),235(v),26(v),163(v) 6. BD ( 1) C 2 - C 8 1.97510 -0.89905 220(g),235(g),223(v),236(v) 141(v),26(v),142(v),237(g) 27(v),227(v),70(v) 7. BD ( 2) C 2 - C 8 1.72597 -0.44680 222(v),233(v),229(v),28(v) 227(v),145(v),71(v) 8. BD ( 1) N 3 - H 4 1.99221 -0.91044 225(v),226(v),48(v) 9. BD ( 1) N 3 - H 14 1.99270 -0.91069 220(v),48(v) 10. BD ( 1) N 3 - H 15 1.98975 -0.90875 226(v),50(v) 11. BD ( 1) C 5 - C 6 1.98008 -0.85473 223(v),221(g),232(g),236(v) 27(v),142(v),141(v),231(g) 234(g),26(v) 12. BD ( 1) C 5 - H 12 1.97781 -0.66563 232(v),220(v),26(v),119(v) 230(g),234(v),221(g),223(v) 13. BD ( 1) C 6 - C 7 1.98005 -0.85508 237(v),235(g),230(g),231(v) 164(v),98(v),97(v),236(g) 234(g),163(v) 14. BD ( 2) C 6 - C 7 1.60871 -0.40224 226(v),222(v) 15. BD ( 1) C 6 - H 11 1.97789 -0.66023 235(v),221(v),141(v),97(v) 232(g),230(g),236(v),231(v) 16. BD ( 1) C 7 - C 8 1.97188 -0.86210 224(v),225(g),232(g),234(v) 119(v),48(v),237(g),120(v) 49(v),236(g) 17. BD ( 1) C 7 - H 10 1.97777 -0.66562 230(v),225(v),163(v),119(v) 232(g),234(v),235(g) 18. BD ( 1) C 8 - H 9 1.97644 -0.69483 220(v),232(v),141(v),49(v) 224(v),235(g),225(g),52(v) 19. CR ( 1) C 1 1.99900 -10.20353 98(v),48(v),225(v),49(v) 224(v),230(v) 20. CR ( 1) C 2 1.99882 -10.27153 164(v),27(v),224(g),225(g) 220(g),235(v),221(v) 21. CR ( 1) N 3 1.99946 -14.45670 49(v),210(v),92(v) 22. CR ( 1) C 5 1.99917 -10.19231 120(v),27(v),232(v),220(v) 23. CR ( 1) C 6 1.99916 -10.18712 98(v),142(v),235(v),221(v) 197(v) 24. CR ( 1) C 7 1.99917 -10.19218 120(v),164(v),230(v),225(v) 25. CR ( 1) C 8 1.99900 -10.20394 48(v),142(v),220(v),224(v) 232(v) 26. RY*( 1) C 1 0.00543 1.12775 27. RY*( 2) C 1 0.00215 1.11954 28. RY*( 3) C 1 0.00116 0.49892 29. RY*( 4) C 1 0.00101 1.52197 30. RY*( 5) C 1 0.00049 1.91510 31. RY*( 6) C 1 0.00037 1.42496 32. RY*( 7) C 1 0.00015 2.26075 33. RY*( 8) C 1 0.00012 1.48983 34. RY*( 9) C 1 0.00007 1.76498 35. RY*( 10) C 1 0.00006 2.69329 36. RY*( 11) C 1 0.00003 0.95698 37. RY*( 12) C 1 0.00003 2.25001 38. RY*( 13) C 1 0.00003 1.09624 39. RY*( 14) C 1 0.00001 2.81208 40. RY*( 15) C 1 0.00000 2.09585 41. RY*( 16) C 1 0.00000 2.04843 42. RY*( 17) C 1 0.00000 20.02132 43. RY*( 18) C 1 0.00000 2.95913 44. RY*( 19) C 1 0.00000 0.40517 45. RY*( 20) C 1 0.00000 2.40395 46. RY*( 21) C 1 0.00001 2.44775 47. RY*( 22) C 1 0.00000 3.36695 48. RY*( 1) C 2 0.00439 1.02909 49. RY*( 2) C 2 0.00416 1.21462 50. RY*( 3) C 2 0.00209 0.72770 51. RY*( 4) C 2 0.00105 1.57125 52. RY*( 5) C 2 0.00091 2.79203 53. RY*( 6) C 2 0.00083 1.54133 54. RY*( 7) C 2 0.00076 2.16248 55. RY*( 8) C 2 0.00021 1.46026 56. RY*( 9) C 2 0.00013 1.78334 57. RY*( 10) C 2 0.00011 1.14543 58. RY*( 11) C 2 0.00010 6.43776 59. RY*( 12) C 2 0.00009 1.84036 60. RY*( 13) C 2 0.00006 3.37250 61. RY*( 14) C 2 0.00004 3.15935 62. RY*( 15) C 2 0.00000 4.73255 63. RY*( 16) C 2 0.00000 2.05373 64. RY*( 17) C 2 0.00000 2.03030 65. RY*( 18) C 2 0.00000 0.60663 66. RY*( 19) C 2 0.00000 2.48126 67. RY*( 20) C 2 0.00000 12.69687 68. RY*( 21) C 2 0.00001 1.09701 69. RY*( 22) C 2 0.00000 3.16590 70. RY*( 1) N 3 0.00282 0.41977 71. RY*( 2) N 3 0.00108 1.28338 72. RY*( 3) N 3 0.00058 0.70344 73. RY*( 4) N 3 0.00039 1.07944 74. RY*( 5) N 3 0.00020 0.83500 75. RY*( 6) N 3 0.00011 1.31242 76. RY*( 7) N 3 0.00008 1.71719 77. RY*( 8) N 3 0.00004 0.71651 78. RY*( 9) N 3 0.00003 2.09386 79. RY*( 10) N 3 0.00000 1.91068 80. RY*( 11) N 3 0.00000 0.26736 81. RY*( 12) N 3 0.00000 4.04387 82. RY*( 13) N 3 0.00001 0.77228 83. RY*( 14) N 3 0.00000 3.11699 84. RY*( 15) N 3 0.00000 1.11585 85. RY*( 16) N 3 0.00000 4.39752 86. RY*( 17) N 3 0.00000 35.06868 87. RY*( 18) N 3 0.00000 4.68108 88. RY*( 19) N 3 0.00001 1.80963 89. RY*( 20) N 3 0.00000 4.67889 90. RY*( 21) N 3 0.00000 4.20573 91. RY*( 22) N 3 0.00000 4.66708 92. RY*( 1) H 4 0.00068 0.94323 93. RY*( 2) H 4 0.00016 1.86290 94. RY*( 3) H 4 0.00015 1.73931 95. RY*( 4) H 4 0.00012 1.89431 96. RY*( 5) H 4 0.00003 2.26792 97. RY*( 1) C 5 0.00658 1.10427 98. RY*( 2) C 5 0.00225 1.14278 99. RY*( 3) C 5 0.00062 1.90254 100. RY*( 4) C 5 0.00055 0.63457 101. RY*( 5) C 5 0.00055 1.58423 102. RY*( 6) C 5 0.00037 2.29370 103. RY*( 7) C 5 0.00019 2.40496 104. RY*( 8) C 5 0.00012 1.55862 105. RY*( 9) C 5 0.00006 1.14500 106. RY*( 10) C 5 0.00004 2.93378 107. RY*( 11) C 5 0.00001 2.99495 108. RY*( 12) C 5 0.00001 2.59153 109. RY*( 13) C 5 0.00001 2.99449 110. RY*( 14) C 5 0.00000 0.29499 111. RY*( 15) C 5 0.00000 1.10730 112. RY*( 16) C 5 0.00000 1.80674 113. RY*( 17) C 5 0.00000 0.68669 114. RY*( 18) C 5 0.00000 2.57909 115. RY*( 19) C 5 0.00001 1.53311 116. RY*( 20) C 5 0.00000 2.61815 117. RY*( 21) C 5 0.00000 19.68201 118. RY*( 22) C 5 0.00000 3.23134 119. RY*( 1) C 6 0.00620 1.12898 120. RY*( 2) C 6 0.00215 1.24330 121. RY*( 3) C 6 0.00081 1.14953 122. RY*( 4) C 6 0.00059 1.79242 123. RY*( 5) C 6 0.00041 0.46338 124. RY*( 6) C 6 0.00032 2.60710 125. RY*( 7) C 6 0.00019 1.80876 126. RY*( 8) C 6 0.00012 1.09824 127. RY*( 9) C 6 0.00006 2.48096 128. RY*( 10) C 6 0.00003 4.81450 129. RY*( 11) C 6 0.00004 2.19791 130. RY*( 12) C 6 0.00001 2.98199 131. RY*( 13) C 6 0.00000 1.70870 132. RY*( 14) C 6 0.00000 1.28679 133. RY*( 15) C 6 0.00000 1.08637 134. RY*( 16) C 6 0.00000 2.84875 135. RY*( 17) C 6 0.00000 18.01763 136. RY*( 18) C 6 0.00000 1.53206 137. RY*( 19) C 6 0.00000 0.24297 138. RY*( 20) C 6 0.00000 2.77181 139. RY*( 21) C 6 0.00000 2.59986 140. RY*( 22) C 6 0.00000 3.16079 141. RY*( 1) C 7 0.00660 1.10391 142. RY*( 2) C 7 0.00225 1.14160 143. RY*( 3) C 7 0.00062 1.91675 144. RY*( 4) C 7 0.00055 1.49808 145. RY*( 5) C 7 0.00052 0.47688 146. RY*( 6) C 7 0.00038 2.50828 147. RY*( 7) C 7 0.00019 2.38250 148. RY*( 8) C 7 0.00012 1.54009 149. RY*( 9) C 7 0.00006 1.16517 150. RY*( 10) C 7 0.00004 2.93351 151. RY*( 11) C 7 0.00001 2.28860 152. RY*( 12) C 7 0.00001 3.09963 153. RY*( 13) C 7 0.00001 2.69506 154. RY*( 14) C 7 0.00000 20.24323 155. RY*( 15) C 7 0.00000 1.10972 156. RY*( 16) C 7 0.00000 1.72313 157. RY*( 17) C 7 0.00000 0.70935 158. RY*( 18) C 7 0.00000 2.68360 159. RY*( 19) C 7 0.00001 1.49263 160. RY*( 20) C 7 0.00000 0.29797 161. RY*( 21) C 7 0.00000 2.61609 162. RY*( 22) C 7 0.00000 3.19119 163. RY*( 1) C 8 0.00538 1.12961 164. RY*( 2) C 8 0.00214 1.11645 165. RY*( 3) C 8 0.00126 0.60929 166. RY*( 4) C 8 0.00100 1.54276 167. RY*( 5) C 8 0.00049 1.77072 168. RY*( 6) C 8 0.00036 1.37430 169. RY*( 7) C 8 0.00016 2.15789 170. RY*( 8) C 8 0.00012 1.51245 171. RY*( 9) C 8 0.00007 1.54677 172. RY*( 10) C 8 0.00006 2.94989 173. RY*( 11) C 8 0.00004 1.37017 174. RY*( 12) C 8 0.00002 1.94015 175. RY*( 13) C 8 0.00002 1.21831 176. RY*( 14) C 8 0.00001 2.68736 177. RY*( 15) C 8 0.00001 2.49271 178. RY*( 16) C 8 0.00000 2.09398 179. RY*( 17) C 8 0.00000 0.37377 180. RY*( 18) C 8 0.00000 2.96602 181. RY*( 19) C 8 0.00000 2.35402 182. RY*( 20) C 8 0.00000 2.17425 183. RY*( 21) C 8 0.00000 19.91290 184. RY*( 22) C 8 0.00000 3.38589 185. RY*( 1) H 9 0.00052 1.09093 186. RY*( 2) H 9 0.00020 1.78482 187. RY*( 3) H 9 0.00016 1.93541 188. RY*( 4) H 9 0.00004 2.40859 189. RY*( 5) H 9 0.00004 2.36999 190. RY*( 1) H 10 0.00044 1.00084 191. RY*( 2) H 10 0.00019 1.77789 192. RY*( 3) H 10 0.00018 2.02414 193. RY*( 4) H 10 0.00004 2.46185 194. RY*( 5) H 10 0.00004 2.43478 195. RY*( 1) H 11 0.00030 1.17743 196. RY*( 2) H 11 0.00019 1.78172 197. RY*( 3) H 11 0.00017 2.00420 198. RY*( 4) H 11 0.00005 2.41766 199. RY*( 5) H 11 0.00002 2.37593 200. RY*( 1) H 12 0.00044 0.99958 201. RY*( 2) H 12 0.00019 1.77833 202. RY*( 3) H 12 0.00018 2.02407 203. RY*( 4) H 12 0.00004 2.46135 204. RY*( 5) H 12 0.00004 2.43555 205. RY*( 1) H 13 0.00050 1.09760 206. RY*( 2) H 13 0.00020 1.78536 207. RY*( 3) H 13 0.00016 1.94192 208. RY*( 4) H 13 0.00004 2.40304 209. RY*( 5) H 13 0.00004 2.36870 210. RY*( 1) H 14 0.00071 0.94913 211. RY*( 2) H 14 0.00016 1.94280 212. RY*( 3) H 14 0.00015 1.71967 213. RY*( 4) H 14 0.00012 1.88178 214. RY*( 5) H 14 0.00003 2.23514 215. RY*( 1) H 15 0.00058 1.08080 216. RY*( 2) H 15 0.00016 2.16220 217. RY*( 3) H 15 0.00014 1.77995 218. RY*( 4) H 15 0.00011 1.36805 219. RY*( 5) H 15 0.00003 2.27443 220. BD*( 1) C 1 - C 2 0.02266 0.39379 221. BD*( 1) C 1 - C 5 0.01436 0.40456 222. BD*( 2) C 1 - C 5 0.31067 -0.13326 233(v),226(v),100(g),28(g) 223. BD*( 1) C 1 - H 13 0.01308 0.25674 224. BD*( 1) C 2 - N 3 0.03763 0.06925 225. BD*( 1) C 2 - C 8 0.02255 0.39468 226. BD*( 2) C 2 - C 8 0.41551 -0.15671 222(v),233(v),165(g),229(v) 28(v) 227. BD*( 1) N 3 - H 4 0.00797 0.12452 228. BD*( 1) N 3 - H 14 0.00705 0.12476 229. BD*( 1) N 3 - H 15 0.01277 0.12391 230. BD*( 1) C 5 - C 6 0.01459 0.41685 231. BD*( 1) C 5 - H 12 0.01231 0.29270 232. BD*( 1) C 6 - C 7 0.01457 0.41768 233. BD*( 2) C 6 - C 7 0.27824 -0.11913 222(v),226(v),123(g),145(g) 234. BD*( 1) C 6 - H 11 0.01259 0.30027 235. BD*( 1) C 7 - C 8 0.01442 0.40379 236. BD*( 1) C 7 - H 10 0.01232 0.29258 237. BD*( 1) C 8 - H 9 0.01313 0.25633 ------------------------------- Total Lewis 48.67958 ( 97.3592%) Valence non-Lewis 1.23642 ( 2.4728%) Rydberg non-Lewis 0.08400 ( 0.1680%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C6H8N1(1+)\ESSELMAN\12-Ma y-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Co nnectivity\\C6H8N(+1) anilinium C1\\1,1\C\C,1,1.384339003\N,2,1.495961 072,1,118.3339511\H,3,1.024738542,2,111.2317609,1,-35.99962561,0\C,1,1 .39076591,2,117.9244245,3,-178.9053835,0\C,5,1.391767081,1,120.1656206 ,2,0.04471156,0\C,6,1.391154242,5,120.5153603,1,-0.08657979,0\C,2,1.38 3800202,1,123.3025535,5,-0.03689288,0\H,8,1.08451393,2,121.6324164,1,1 79.9563559,0\H,7,1.082131169,8,119.4910881,2,179.755901,0\H,6,1.082438 722,5,119.7412993,1,-179.8864045,0\H,5,1.082144998,6,120.3494828,7,179 .7409274,0\H,1,1.084424616,5,120.4471554,6,179.9558803,0\H,3,1.0244632 41,4,107.3226595,2,121.5276061,0\H,3,1.026218033,4,107.5810389,2,-122. 9941449,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-288.0419474\RMSD=7.6 75e-09\Dipole=2.4414516,-0.0131351,1.3149974\Quadrupole=10.3740403,-11 .3469487,0.9729084,-0.2630684,7.1434732,-0.0522441\PG=C01 [X(C6H8N1)]\ \@ The archive entry for this job was punched. NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 0 hours 4 minutes 24.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 17.3 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 13:42:49 2026.