Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/384994/Gau-130259.inp" -scrdir="/scratch/webmo-1704971/384994/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 130260. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 12-May-2026 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------------- C6H7N aniline Cs ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 H 2 B10 1 A9 6 D8 0 N 1 B11 2 A10 3 D9 0 H 12 B12 1 A11 2 D10 0 H 12 B13 1 A12 2 D11 0 Variables: B1 1.39978 B2 1.38859 B3 1.39177 B4 1.39177 B5 1.39978 B6 1.085 B7 1.08399 B8 1.0827 B9 1.08399 B10 1.085 B11 1.3993 B12 1.00979 B13 1.00979 A1 120.49019 A2 120.75533 A3 118.90435 A4 118.60449 A5 119.50638 A6 119.24331 A7 120.54782 A8 120.00134 A9 119.50638 A10 120.66361 A11 115.00942 A12 115.00942 D1 -0.05877 D2 -0.00726 D3 0.12235 D4 179.60729 D5 -179.89598 D6 -179.94763 D7 -179.96167 D8 -179.60729 D9 177.13701 D10 157.33498 D11 25.71209 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 1.399775 3 6 0 1.196568 0.000000 2.104332 4 6 0 2.416717 -0.001227 1.434811 5 6 0 2.420357 -0.002613 0.043048 6 6 0 1.228924 -0.002624 -0.670157 7 1 0 1.245999 -0.009133 -1.755008 8 1 0 3.360523 -0.002954 -0.496513 9 1 0 3.347698 -0.000371 1.987536 10 1 0 1.172980 0.001717 3.188065 11 1 0 -0.944270 -0.004456 1.934162 12 7 0 -1.202144 -0.060119 -0.713639 13 1 0 -1.156390 0.295240 -1.657724 14 1 0 -2.008696 0.297060 -0.222145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399775 0.000000 3 C 2.420741 1.388587 0.000000 4 C 2.810552 2.416971 1.391769 0.000000 5 C 2.420741 2.774679 2.397198 1.391769 0.000000 6 C 1.399775 2.407256 2.774679 2.416971 1.388587 7 H 2.152359 3.391940 3.859667 3.397880 2.147595 8 H 3.397006 3.858631 3.383357 2.149602 1.083992 9 H 3.893248 3.398903 2.154298 1.082696 2.154298 10 H 3.397006 2.138660 1.083992 2.149602 3.383357 11 H 2.152359 1.085005 2.147595 3.397880 3.859667 12 N 1.399302 2.432136 3.701134 4.208974 3.701134 13 H 2.042658 3.282180 4.447093 4.734845 3.971707 14 H 2.042658 2.598794 3.971707 4.734845 4.447093 6 7 8 9 10 6 C 0.000000 7 H 1.085005 0.000000 8 H 2.138660 2.460703 0.000000 9 H 3.398903 4.292301 2.484084 0.000000 10 H 3.858631 4.943625 4.285030 2.484084 0.000000 11 H 3.391940 4.290370 4.943625 4.292301 2.460703 12 N 2.432136 2.660912 4.568188 5.291595 4.568188 13 H 2.598794 2.423546 4.673310 5.801906 5.384589 14 H 3.282180 3.610604 5.384589 5.801906 4.673310 11 12 13 14 11 H 0.000000 12 N 2.660912 0.000000 13 H 3.610604 1.009787 0.000000 14 H 2.423546 1.009787 1.669526 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002346 0.934514 -0.000000 2 6 0 -0.003661 0.219917 1.203628 3 6 0 -0.003661 -1.168661 1.198599 4 6 0 -0.003584 -1.876038 0.000000 5 6 0 -0.003661 -1.168661 -1.198599 6 6 0 -0.003661 0.219917 -1.203628 7 1 0 -0.009141 0.759060 -2.145185 8 1 0 -0.002975 -1.701634 -2.142515 9 1 0 -0.002732 -2.958734 0.000000 10 1 0 -0.002975 -1.701634 2.142515 11 1 0 -0.009141 0.759060 2.145185 12 7 0 -0.062460 2.332524 -0.000000 13 1 0 0.293811 2.775143 -0.834763 14 1 0 0.293811 2.775143 0.834763 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6525377 2.5996298 1.7835250 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 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 **** 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 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 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 144 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 134 symmetry adapted basis functions of A' symmetry. There are 97 symmetry adapted basis functions of A" symmetry. 231 basis functions, 350 primitive gaussians, 245 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.7540545313 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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= 231 RedAO= T EigKep= 3.19D-06 NBF= 134 97 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 134 97 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. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') 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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -287.694888529 A.U. after 12 cycles NFock= 12 Conv=0.52D-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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.32308 -10.21406 -10.17130 -10.17130 -10.16696 Alpha occ. eigenvalues -- -10.16695 -10.16143 -0.92472 -0.84076 -0.74733 Alpha occ. eigenvalues -- -0.72901 -0.61517 -0.60143 -0.52891 -0.51318 Alpha occ. eigenvalues -- -0.48039 -0.43551 -0.43280 -0.42114 -0.38790 Alpha occ. eigenvalues -- -0.36114 -0.34462 -0.31686 -0.25478 -0.21296 Alpha virt. eigenvalues -- -0.01301 -0.00393 0.00314 0.01492 0.02108 Alpha virt. eigenvalues -- 0.04067 0.04405 0.06448 0.06892 0.07712 Alpha virt. eigenvalues -- 0.08603 0.09141 0.09308 0.11928 0.12894 Alpha virt. eigenvalues -- 0.13060 0.13205 0.14020 0.14379 0.14516 Alpha virt. eigenvalues -- 0.16655 0.17125 0.17861 0.18019 0.19694 Alpha virt. eigenvalues -- 0.19720 0.20240 0.20512 0.20836 0.21108 Alpha virt. eigenvalues -- 0.21984 0.22321 0.23351 0.24973 0.25386 Alpha virt. eigenvalues -- 0.26285 0.27478 0.28407 0.29058 0.32455 Alpha virt. eigenvalues -- 0.32542 0.34613 0.36312 0.44205 0.44236 Alpha virt. eigenvalues -- 0.48538 0.50647 0.52052 0.52516 0.53294 Alpha virt. eigenvalues -- 0.53501 0.53954 0.54420 0.54748 0.55092 Alpha virt. eigenvalues -- 0.57001 0.60404 0.62300 0.62548 0.64522 Alpha virt. eigenvalues -- 0.64593 0.65520 0.66622 0.67811 0.67875 Alpha virt. eigenvalues -- 0.69703 0.71181 0.74744 0.75660 0.77357 Alpha virt. eigenvalues -- 0.77414 0.78248 0.80053 0.81211 0.81212 Alpha virt. eigenvalues -- 0.81588 0.82798 0.83864 0.84498 0.85608 Alpha virt. eigenvalues -- 0.86750 0.87433 0.87636 0.99401 1.00670 Alpha virt. eigenvalues -- 1.09518 1.12124 1.12400 1.13070 1.18771 Alpha virt. eigenvalues -- 1.20912 1.23211 1.25183 1.28292 1.29135 Alpha virt. eigenvalues -- 1.30877 1.31565 1.33554 1.34092 1.35361 Alpha virt. eigenvalues -- 1.38702 1.42316 1.45899 1.48466 1.49794 Alpha virt. eigenvalues -- 1.51348 1.55089 1.55126 1.59221 1.59659 Alpha virt. eigenvalues -- 1.63499 1.69297 1.69989 1.75014 1.78311 Alpha virt. eigenvalues -- 1.80540 1.85748 1.87087 1.93264 2.00062 Alpha virt. eigenvalues -- 2.00837 2.11674 2.16827 2.18234 2.23368 Alpha virt. eigenvalues -- 2.29792 2.33847 2.35026 2.47867 2.54544 Alpha virt. eigenvalues -- 2.59595 2.60162 2.63592 2.65918 2.67526 Alpha virt. eigenvalues -- 2.73658 2.74463 2.75051 2.77711 2.78076 Alpha virt. eigenvalues -- 2.82191 2.84612 2.85134 2.85708 2.87907 Alpha virt. eigenvalues -- 2.93826 2.98002 3.04925 3.11335 3.12055 Alpha virt. eigenvalues -- 3.12835 3.14232 3.19765 3.19934 3.26941 Alpha virt. eigenvalues -- 3.29629 3.30015 3.30774 3.32485 3.33811 Alpha virt. eigenvalues -- 3.39992 3.42752 3.42915 3.45763 3.46788 Alpha virt. eigenvalues -- 3.52667 3.58101 3.58495 3.58997 3.60831 Alpha virt. eigenvalues -- 3.61699 3.63546 3.66753 3.75281 3.75600 Alpha virt. eigenvalues -- 3.77002 3.80912 3.81689 3.87618 3.90658 Alpha virt. eigenvalues -- 3.93348 3.93993 3.94509 4.00997 4.02064 Alpha virt. eigenvalues -- 4.03959 4.35238 4.53242 4.61955 4.76536 Alpha virt. eigenvalues -- 4.81953 4.86341 4.99318 5.02297 5.08709 Alpha virt. eigenvalues -- 5.10143 5.29569 5.36909 5.38486 23.62697 Alpha virt. eigenvalues -- 23.99914 24.01126 24.08304 24.11009 24.14049 Alpha virt. eigenvalues -- 35.70990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.32308 -10.21406 -10.17130 -10.17130 -10.16696 1 1 C 1S 0.00003 0.56294 0.00000 -0.00020 0.00000 2 2S -0.00010 0.46310 0.00000 -0.00003 0.00000 3 2PX -0.00002 -0.00005 0.00000 0.00000 0.00000 4 2PY 0.00037 0.00085 0.00000 -0.00017 0.00000 5 2PZ 0.00000 0.00000 0.00027 0.00000 0.00101 6 3S 0.00178 0.02279 0.00000 -0.00096 0.00000 7 3PX 0.00002 -0.00005 0.00000 0.00000 0.00000 8 3PY -0.00013 -0.00180 0.00000 0.00115 0.00000 9 3PZ 0.00000 0.00000 -0.00152 0.00000 -0.00339 10 4S -0.00252 -0.00648 0.00000 -0.00608 0.00000 11 4PX -0.00078 -0.00027 0.00000 0.00001 0.00000 12 4PY 0.02004 0.00582 0.00000 0.00176 0.00000 13 4PZ 0.00000 0.00000 -0.00200 0.00000 0.00486 14 5S -0.01359 0.00272 0.00000 -0.00291 0.00000 15 5PX 0.00143 -0.00067 0.00000 0.00022 0.00000 16 5PY 0.00975 -0.00895 0.00000 0.00082 0.00000 17 5PZ 0.00000 0.00000 -0.00169 0.00000 -0.03002 18 6D 0 -0.00025 0.00046 0.00000 -0.00021 0.00000 19 6D+1 0.00000 0.00000 0.00002 0.00000 0.00002 20 6D-1 0.00000 0.00000 -0.00004 0.00000 -0.00005 21 6D+2 -0.00017 -0.00100 0.00000 0.00010 0.00000 22 6D-2 0.00000 -0.00002 0.00000 0.00000 0.00000 23 7D 0 0.00401 0.00207 0.00000 0.00264 0.00000 24 7D+1 0.00000 0.00000 -0.00020 0.00000 -0.00018 25 7D-1 0.00000 0.00000 0.00428 0.00000 0.00717 26 7D+2 0.00265 0.00185 0.00000 0.00083 0.00000 27 7D-2 0.00021 -0.00007 0.00000 0.00001 0.00000 28 2 C 1S -0.00001 0.00318 0.02838 0.02520 0.39701 29 2S 0.00008 0.00270 0.02327 0.02092 0.32657 30 2PX -0.00000 0.00000 -0.00001 0.00000 -0.00001 31 2PY 0.00013 0.00047 -0.00049 -0.00056 0.00018 32 2PZ 0.00001 -0.00059 0.00016 -0.00003 0.00026 33 3S -0.00125 0.00049 0.00325 -0.00005 0.01731 34 3PX 0.00001 -0.00001 0.00004 -0.00001 0.00005 35 3PY -0.00076 -0.00182 0.00162 0.00224 -0.00046 36 3PZ 0.00038 0.00207 -0.00141 0.00056 -0.00254 37 4S 0.01043 0.00275 0.00273 -0.00048 -0.01223 38 4PX 0.00042 0.00007 0.00005 0.00002 0.00002 39 4PY -0.00541 -0.00467 0.00082 0.00071 -0.00015 40 4PZ -0.00736 -0.00169 -0.00298 -0.00407 0.00407 41 5S 0.01833 -0.01805 -0.01425 0.00835 0.05386 42 5PX -0.00063 0.00026 -0.00011 -0.00005 0.00016 43 5PY -0.00583 0.00761 0.00335 -0.00300 0.00697 44 5PZ -0.00270 -0.00242 0.00002 -0.00056 -0.01235 45 6D 0 -0.00011 -0.00009 0.00007 0.00007 0.00041 46 6D+1 0.00002 0.00001 0.00000 0.00000 -0.00000 47 6D-1 -0.00002 0.00003 -0.00013 0.00000 -0.00015 48 6D+2 0.00004 0.00001 -0.00005 0.00006 -0.00077 49 6D-2 0.00001 -0.00000 0.00000 -0.00000 0.00000 50 7D 0 0.00236 -0.00139 0.00268 0.00291 0.00101 51 7D+1 -0.00018 -0.00002 -0.00007 -0.00001 -0.00006 52 7D-1 0.00261 0.00522 0.00032 0.00143 -0.00031 53 7D+2 0.00053 -0.00004 0.00238 0.00256 0.00169 54 7D-2 -0.00009 -0.00001 0.00005 0.00001 0.00004 55 3 C 1S -0.00000 -0.00008 0.39701 0.39687 -0.02842 56 2S 0.00001 0.00002 0.32661 0.32663 -0.02346 57 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00007 0.00021 -0.00001 -0.00006 0.00046 59 2PZ -0.00011 -0.00011 0.00029 -0.00004 0.00006 60 3S 0.00023 -0.00102 0.01654 0.01506 0.00067 61 3PX -0.00004 -0.00000 0.00000 0.00000 0.00000 62 3PY -0.00018 -0.00163 0.00049 0.00060 -0.00118 63 3PZ 0.00057 0.00084 -0.00204 0.00048 -0.00061 64 4S -0.00439 0.00028 -0.00299 -0.00495 0.00608 65 4PX -0.00020 -0.00001 -0.00001 -0.00001 0.00000 66 4PY -0.00176 -0.00284 -0.00242 -0.00132 -0.00060 67 4PZ 0.00060 0.00066 0.00088 0.00554 -0.00459 68 5S -0.01269 -0.00062 0.01099 -0.00455 -0.02336 69 5PX 0.00028 -0.00010 0.00007 -0.00001 -0.00009 70 5PY -0.00235 0.00587 0.00724 -0.00251 0.00354 71 5PZ 0.00046 0.00637 -0.00113 -0.00155 0.00649 72 6D 0 0.00000 0.00001 0.00040 0.00034 0.00001 73 6D+1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 74 6D-1 0.00002 -0.00007 0.00008 -0.00007 0.00011 75 6D+2 0.00004 0.00019 -0.00075 -0.00054 0.00008 76 6D-2 0.00001 0.00000 -0.00000 0.00000 -0.00000 77 7D 0 -0.00023 0.00137 0.00079 -0.00131 0.00222 78 7D+1 0.00006 -0.00000 0.00003 0.00001 0.00002 79 7D-1 0.00123 0.00232 0.00098 0.00065 -0.00005 80 7D+2 -0.00014 -0.00033 0.00114 -0.00151 0.00170 81 7D-2 -0.00008 -0.00001 0.00002 0.00000 0.00001 82 4 C 1S -0.00000 -0.00018 0.00000 0.02288 0.00000 83 2S 0.00001 0.00002 0.00000 0.01896 0.00000 84 2PX -0.00000 0.00000 0.00000 -0.00000 0.00000 85 2PY -0.00004 0.00010 0.00000 0.00045 0.00000 86 2PZ 0.00000 0.00000 0.00099 0.00000 0.00013 87 3S -0.00021 -0.00182 0.00000 0.00157 0.00000 88 3PX 0.00000 -0.00000 0.00000 0.00001 0.00000 89 3PY 0.00021 -0.00111 0.00000 -0.00149 0.00000 90 3PZ 0.00000 0.00000 -0.00369 0.00000 -0.00116 91 4S -0.00093 -0.00524 0.00000 0.00322 0.00000 92 4PX 0.00013 0.00001 0.00000 0.00001 0.00000 93 4PY -0.00001 -0.00011 0.00000 0.00506 0.00000 94 4PZ 0.00000 0.00000 -0.00510 0.00000 -0.00353 95 5S 0.00346 0.03120 0.00000 -0.00610 0.00000 96 5PX -0.00026 0.00010 0.00000 -0.00001 0.00000 97 5PY 0.00113 0.00366 0.00000 0.00116 0.00000 98 5PZ 0.00000 0.00000 0.00616 0.00000 0.00993 99 6D 0 -0.00002 -0.00008 0.00000 0.00001 0.00000 100 6D+1 0.00000 0.00000 -0.00000 0.00000 -0.00000 101 6D-1 0.00000 0.00000 -0.00017 0.00000 -0.00000 102 6D+2 -0.00004 -0.00002 0.00000 -0.00000 0.00000 103 6D-2 -0.00000 -0.00000 0.00000 0.00000 0.00000 104 7D 0 -0.00046 -0.00095 0.00000 -0.00430 0.00000 105 7D+1 0.00000 0.00000 0.00003 0.00000 0.00002 106 7D-1 0.00000 0.00000 -0.00519 0.00000 -0.00244 107 7D+2 -0.00008 -0.00009 0.00000 -0.00084 0.00000 108 7D-2 0.00006 0.00001 0.00000 0.00000 0.00000 109 5 C 1S -0.00000 -0.00008 -0.39701 0.39687 0.02842 110 2S 0.00001 0.00002 -0.32661 0.32663 0.02346 111 2PX 0.00001 0.00000 -0.00000 0.00000 -0.00000 112 2PY 0.00007 0.00021 0.00001 -0.00006 -0.00046 113 2PZ 0.00011 0.00011 0.00029 0.00004 0.00006 114 3S 0.00023 -0.00102 -0.01654 0.01506 -0.00067 115 3PX -0.00004 -0.00000 -0.00000 0.00000 -0.00000 116 3PY -0.00018 -0.00163 -0.00049 0.00060 0.00118 117 3PZ -0.00057 -0.00084 -0.00204 -0.00048 -0.00061 118 4S -0.00439 0.00028 0.00299 -0.00495 -0.00608 119 4PX -0.00020 -0.00001 0.00001 -0.00001 -0.00000 120 4PY -0.00176 -0.00284 0.00242 -0.00132 0.00060 121 4PZ -0.00060 -0.00066 0.00088 -0.00554 -0.00459 122 5S -0.01269 -0.00062 -0.01099 -0.00455 0.02336 123 5PX 0.00028 -0.00010 -0.00007 -0.00001 0.00009 124 5PY -0.00235 0.00587 -0.00724 -0.00251 -0.00354 125 5PZ -0.00046 -0.00637 -0.00113 0.00155 0.00649 126 6D 0 0.00000 0.00001 -0.00040 0.00034 -0.00001 127 6D+1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 128 6D-1 -0.00002 0.00007 0.00008 0.00007 0.00011 129 6D+2 0.00004 0.00019 0.00075 -0.00054 -0.00008 130 6D-2 0.00001 0.00000 0.00000 0.00000 0.00000 131 7D 0 -0.00023 0.00137 -0.00079 -0.00131 -0.00222 132 7D+1 -0.00006 0.00000 0.00003 -0.00001 0.00002 133 7D-1 -0.00123 -0.00232 0.00098 -0.00065 -0.00005 134 7D+2 -0.00014 -0.00033 -0.00114 -0.00151 -0.00170 135 7D-2 -0.00008 -0.00001 -0.00002 0.00000 -0.00001 136 6 C 1S -0.00001 0.00318 -0.02838 0.02520 -0.39701 137 2S 0.00008 0.00270 -0.02327 0.02092 -0.32657 138 2PX -0.00000 0.00000 0.00001 0.00000 0.00001 139 2PY 0.00013 0.00047 0.00049 -0.00056 -0.00018 140 2PZ -0.00001 0.00059 0.00016 0.00003 0.00026 141 3S -0.00125 0.00049 -0.00325 -0.00005 -0.01731 142 3PX 0.00001 -0.00001 -0.00004 -0.00001 -0.00005 143 3PY -0.00076 -0.00182 -0.00162 0.00224 0.00046 144 3PZ -0.00038 -0.00207 -0.00141 -0.00056 -0.00254 145 4S 0.01043 0.00275 -0.00273 -0.00048 0.01223 146 4PX 0.00042 0.00007 -0.00005 0.00002 -0.00002 147 4PY -0.00541 -0.00467 -0.00082 0.00071 0.00015 148 4PZ 0.00736 0.00169 -0.00298 0.00407 0.00407 149 5S 0.01833 -0.01805 0.01425 0.00835 -0.05386 150 5PX -0.00063 0.00026 0.00011 -0.00005 -0.00016 151 5PY -0.00583 0.00761 -0.00335 -0.00300 -0.00697 152 5PZ 0.00270 0.00242 0.00002 0.00056 -0.01235 153 6D 0 -0.00011 -0.00009 -0.00007 0.00007 -0.00041 154 6D+1 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 155 6D-1 0.00002 -0.00003 -0.00013 -0.00000 -0.00015 156 6D+2 0.00004 0.00001 0.00005 0.00006 0.00077 157 6D-2 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 158 7D 0 0.00236 -0.00139 -0.00268 0.00291 -0.00101 159 7D+1 0.00018 0.00002 -0.00007 0.00001 -0.00006 160 7D-1 -0.00261 -0.00522 0.00032 -0.00143 -0.00031 161 7D+2 0.00053 -0.00004 -0.00238 0.00256 -0.00169 162 7D-2 -0.00009 -0.00001 -0.00005 0.00001 -0.00004 163 7 H 1S -0.00027 -0.00036 0.00018 -0.00029 -0.00026 164 2S -0.00137 -0.00181 0.00064 -0.00147 0.00112 165 3S 0.00392 0.00277 -0.00146 0.00255 0.00002 166 4PX 0.00003 -0.00000 -0.00000 -0.00000 -0.00001 167 4PY 0.00034 -0.00032 -0.00054 0.00070 -0.00078 168 4PZ -0.00030 -0.00079 -0.00007 -0.00029 0.00059 169 8 H 1S 0.00000 0.00004 -0.00029 0.00032 0.00023 170 2S 0.00070 -0.00099 0.00143 -0.00317 0.00025 171 3S -0.00053 -0.00054 -0.00076 0.00021 -0.00163 172 4PX -0.00001 -0.00000 0.00001 -0.00000 0.00000 173 4PY -0.00003 -0.00052 0.00077 -0.00046 0.00042 174 4PZ 0.00008 -0.00004 0.00068 -0.00136 -0.00015 175 9 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0.00173 226 14 H 1S -0.00132 -0.00285 -0.00000 0.00000 0.00007 227 2S -0.00796 -0.01007 -0.00000 0.00000 0.00034 228 3S -0.01007 -0.00178 -0.00000 0.00000 -0.00031 229 4PX -0.00000 -0.00000 0.00002 0.00000 0.00000 230 4PY 0.00000 0.00000 0.00000 -0.00000 0.00000 231 4PZ 0.00034 -0.00031 -0.00000 -0.00000 0.00015 226 227 228 229 230 226 14 H 1S 0.08292 227 2S 0.07737 0.14699 228 3S 0.00781 0.02352 0.01702 229 4PX 0.00000 0.00000 0.00000 0.00129 230 4PY 0.00000 0.00000 0.00000 -0.00000 0.00091 231 4PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 231 231 4PZ 0.00173 Gross orbital populations: 1 1 1 C 1S 1.10335 2 2S 0.88515 3 2PX 0.17273 4 2PY 0.21378 5 2PZ 0.25400 6 3S 0.77992 7 3PX 0.42653 8 3PY 0.48905 9 3PZ 0.55297 10 4S 0.28665 11 4PX 0.27529 12 4PY -0.03643 13 4PZ 0.08634 14 5S 0.01545 15 5PX -0.01719 16 5PY -0.02485 17 5PZ -0.02009 18 6D 0 0.00583 19 6D+1 0.00192 20 6D-1 0.00677 21 6D+2 0.00405 22 6D-2 0.00423 23 7D 0 0.02868 24 7D+1 0.02908 25 7D-1 0.04045 26 7D+2 0.02040 27 7D-2 0.04535 28 2 C 1S 1.10320 29 2S 0.88518 30 2PX 0.18657 31 2PY 0.24142 32 2PZ 0.23076 33 3S 0.76985 34 3PX 0.44913 35 3PY 0.52568 36 3PZ 0.50181 37 4S 0.39664 38 4PX 0.37215 39 4PY 0.20413 40 4PZ 0.19816 41 5S -0.03915 42 5PX 0.03558 43 5PY 0.02652 44 5PZ -0.00101 45 6D 0 0.00392 46 6D+1 0.00089 47 6D-1 0.00567 48 6D+2 0.00277 49 6D-2 0.00151 50 7D 0 0.01021 51 7D+1 0.01000 52 7D-1 0.02321 53 7D+2 0.00528 54 7D-2 0.02035 55 3 C 1S 1.10327 56 2S 0.88522 57 2PX 0.16964 58 2PY 0.24241 59 2PZ 0.23941 60 3S 0.78111 61 3PX 0.41687 62 3PY 0.52743 63 3PZ 0.51660 64 4S 0.36139 65 4PX 0.34040 66 4PY 0.17076 67 4PZ 0.19344 68 5S 0.02022 69 5PX 0.01893 70 5PY 0.00797 71 5PZ 0.01230 72 6D 0 0.00440 73 6D+1 0.00106 74 6D-1 0.00537 75 6D+2 0.00290 76 6D-2 0.00196 77 7D 0 0.01171 78 7D+1 0.01031 79 7D-1 0.02023 80 7D+2 0.00741 81 7D-2 0.02529 82 4 C 1S 1.10321 83 2S 0.88527 84 2PX 0.18041 85 2PY 0.23441 86 2PZ 0.24209 87 3S 0.77325 88 3PX 0.43853 89 3PY 0.50549 90 3PZ 0.52741 91 4S 0.37639 92 4PX 0.36223 93 4PY 0.21351 94 4PZ 0.15659 95 5S 0.02383 96 5PX 0.03112 97 5PY 0.01339 98 5PZ -0.00167 99 6D 0 0.00480 100 6D+1 0.00177 101 6D-1 0.00572 102 6D+2 0.00221 103 6D-2 0.00074 104 7D 0 0.01957 105 7D+1 0.02470 106 7D-1 0.01231 107 7D+2 0.00601 108 7D-2 0.00502 109 5 C 1S 1.10327 110 2S 0.88522 111 2PX 0.16964 112 2PY 0.24241 113 2PZ 0.23941 114 3S 0.78111 115 3PX 0.41687 116 3PY 0.52743 117 3PZ 0.51660 118 4S 0.36139 119 4PX 0.34040 120 4PY 0.17076 121 4PZ 0.19344 122 5S 0.02022 123 5PX 0.01893 124 5PY 0.00797 125 5PZ 0.01230 126 6D 0 0.00440 127 6D+1 0.00106 128 6D-1 0.00537 129 6D+2 0.00290 130 6D-2 0.00196 131 7D 0 0.01171 132 7D+1 0.01031 133 7D-1 0.02023 134 7D+2 0.00741 135 7D-2 0.02529 136 6 C 1S 1.10320 137 2S 0.88518 138 2PX 0.18657 139 2PY 0.24142 140 2PZ 0.23076 141 3S 0.76985 142 3PX 0.44913 143 3PY 0.52568 144 3PZ 0.50181 145 4S 0.39664 146 4PX 0.37215 147 4PY 0.20413 148 4PZ 0.19816 149 5S -0.03915 150 5PX 0.03558 151 5PY 0.02652 152 5PZ -0.00101 153 6D 0 0.00392 154 6D+1 0.00089 155 6D-1 0.00567 156 6D+2 0.00277 157 6D-2 0.00151 158 7D 0 0.01021 159 7D+1 0.01000 160 7D-1 0.02321 161 7D+2 0.00528 162 7D-2 0.02035 163 7 H 1S 0.28032 164 2S 0.52803 165 3S 0.09554 166 4PX 0.00672 167 4PY 0.00669 168 4PZ 0.01420 169 8 H 1S 0.28112 170 2S 0.52762 171 3S 0.08428 172 4PX 0.00618 173 4PY 0.00686 174 4PZ 0.01428 175 9 H 1S 0.28087 176 2S 0.52886 177 3S 0.08508 178 4PX 0.00684 179 4PY 0.01771 180 4PZ 0.00339 181 10 H 1S 0.28112 182 2S 0.52762 183 3S 0.08428 184 4PX 0.00618 185 4PY 0.00686 186 4PZ 0.01428 187 11 H 1S 0.28032 188 2S 0.52803 189 3S 0.09554 190 4PX 0.00672 191 4PY 0.00669 192 4PZ 0.01420 193 12 N 1S 1.09448 194 2S 0.89631 195 2PX 0.32181 196 2PY 0.24355 197 2PZ 0.24890 198 3S 0.85008 199 3PX 0.68310 200 3PY 0.56042 201 3PZ 0.54810 202 4S 0.66767 203 4PX 0.60075 204 4PY 0.33684 205 4PZ 0.31419 206 5S -0.02738 207 5PX 0.10206 208 5PY 0.01169 209 5PZ 0.00087 210 6D 0 0.00113 211 6D+1 0.00116 212 6D-1 0.00141 213 6D+2 0.00113 214 6D-2 0.00074 215 7D 0 0.00235 216 7D+1 0.00370 217 7D-1 0.00852 218 7D+2 0.00562 219 7D-2 0.01273 220 13 H 1S 0.27742 221 2S 0.42952 222 3S 0.03123 223 4PX 0.01594 224 4PY 0.01098 225 4PZ 0.01838 226 14 H 1S 0.27742 227 2S 0.42952 228 3S 0.03123 229 4PX 0.01594 230 4PY 0.01098 231 4PZ 0.01838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.049109 0.324101 0.047461 -0.173321 0.047461 0.324101 2 C 0.324101 5.433049 0.349068 -0.030697 -0.193421 -0.013156 3 C 0.047461 0.349068 4.980274 0.439567 0.101460 -0.193421 4 C -0.173321 -0.030697 0.439567 5.153191 0.439567 -0.030697 5 C 0.047461 -0.193421 0.101460 0.439567 4.980274 0.349068 6 C 0.324101 -0.013156 -0.193421 -0.030697 0.349068 5.433049 7 H -0.120545 -0.003671 -0.010232 0.033049 -0.014928 0.452388 8 H 0.034248 -0.006630 0.028248 -0.070205 0.422566 -0.074587 9 H -0.011184 0.035933 -0.082581 0.440876 -0.082581 0.035933 10 H 0.034248 -0.074587 0.422566 -0.070205 0.028248 -0.006630 11 H -0.120545 0.452388 -0.014928 0.033049 -0.010232 -0.003671 12 N 0.219298 -0.096501 0.031609 -0.016695 0.031609 -0.096501 13 H -0.012495 0.044690 -0.002845 0.000419 0.001758 -0.050093 14 H -0.012495 -0.050093 0.001758 0.000419 -0.002845 0.044690 7 8 9 10 11 12 1 C -0.120545 0.034248 -0.011184 0.034248 -0.120545 0.219298 2 C -0.003671 -0.006630 0.035933 -0.074587 0.452388 -0.096501 3 C -0.010232 0.028248 -0.082581 0.422566 -0.014928 0.031609 4 C 0.033049 -0.070205 0.440876 -0.070205 0.033049 -0.016695 5 C -0.014928 0.422566 -0.082581 0.028248 -0.010232 0.031609 6 C 0.452388 -0.074587 0.035933 -0.006630 -0.003671 -0.096501 7 H 0.604592 -0.006730 -0.000450 0.000104 -0.000389 -0.008818 8 H -0.006730 0.600460 -0.005655 -0.000456 0.000104 -0.001026 9 H -0.000450 -0.005655 0.598065 -0.005655 -0.000450 0.000520 10 H 0.000104 -0.000456 -0.005655 0.600460 -0.006730 -0.001026 11 H -0.000389 0.000104 -0.000450 -0.006730 0.604592 -0.008818 12 N -0.008818 -0.001026 0.000520 -0.001026 -0.008818 6.709199 13 H 0.007246 -0.000036 -0.000009 0.000036 -0.000113 0.364536 14 H -0.000113 0.000036 -0.000009 -0.000036 0.007246 0.364536 13 14 1 C -0.012495 -0.012495 2 C 0.044690 -0.050093 3 C -0.002845 0.001758 4 C 0.000419 0.000419 5 C 0.001758 -0.002845 6 C -0.050093 0.044690 7 H 0.007246 -0.000113 8 H -0.000036 0.000036 9 H -0.000009 -0.000009 10 H 0.000036 -0.000036 11 H -0.000113 0.007246 12 N 0.364536 0.364536 13 H 0.468245 -0.037872 14 H -0.037872 0.468245 Mulliken charges: 1 1 C 0.370557 2 C -0.170473 3 C -0.098003 4 C -0.148319 5 C -0.098003 6 C -0.170473 7 H 0.068497 8 H 0.079665 9 H 0.077245 10 H 0.079665 11 H 0.068497 12 N -0.491923 13 H 0.216534 14 H 0.216534 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.370557 2 C -0.101976 3 C -0.018338 4 C -0.071074 5 C -0.018338 6 C -0.101976 12 N -0.058855 Electronic spatial extent (au): = 685.9338 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9846 Y= 1.2340 Z= -0.0000 Tot= 1.5787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1329 YY= -35.7184 ZZ= -37.0674 XY= 3.2688 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1600 YY= 4.2545 ZZ= 2.9055 XY= 3.2688 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6915 YYY= 15.1402 ZZZ= 0.0000 XYY= 9.7662 XXY= 2.7525 XXZ= -0.0000 XZZ= 0.6044 YZZ= 5.4665 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -58.6925 YYYY= -512.6987 ZZZZ= -287.8457 XXXY= 1.1006 XXXZ= 0.0000 YYYX= 28.2018 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -120.0319 XXZZ= -68.3966 YYZZ= -125.2366 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.0068 N-N= 2.717540545313D+02 E-N=-1.211773627115D+03 KE= 2.864547210543D+02 Symmetry A' KE= 2.031450612165D+02 Symmetry A" KE= 8.330965983782D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.323076 22.049223 2 O -10.214062 15.955175 3 O -10.171296 15.951869 4 O -10.171296 15.953130 5 O -10.166955 15.951794 6 O -10.166946 15.952387 7 O -10.161425 15.952735 8 O -0.924722 1.810434 9 O -0.840757 1.565242 10 O -0.747330 1.602505 11 O -0.729014 1.699422 12 O -0.615169 1.424062 13 O -0.601433 1.557243 14 O -0.528914 1.146943 15 O -0.513177 1.401366 16 O -0.480388 1.414362 17 O -0.435511 1.323294 18 O -0.432801 1.532662 19 O -0.421143 1.255614 20 O -0.387898 1.068105 21 O -0.361142 1.445549 22 O -0.344622 1.420466 23 O -0.316862 1.272112 24 O -0.254782 1.114493 25 O -0.212963 1.407174 26 V -0.013008 1.199097 27 V -0.003929 0.658620 28 V 0.003144 0.994028 29 V 0.014923 0.350508 30 V 0.021079 0.289415 31 V 0.040670 0.286220 32 V 0.044048 0.293783 33 V 0.064481 0.303308 34 V 0.068923 0.306316 35 V 0.077124 0.313244 36 V 0.086032 0.369205 37 V 0.091407 0.382665 38 V 0.093083 0.320560 39 V 0.119283 0.387726 40 V 0.128939 0.537134 41 V 0.130597 0.396448 42 V 0.132048 0.396821 43 V 0.140205 0.393640 44 V 0.143793 0.620502 45 V 0.145161 0.345307 46 V 0.166554 0.741475 47 V 0.171252 0.616940 48 V 0.178605 0.471719 49 V 0.180194 0.432651 50 V 0.196943 0.678225 51 V 0.197205 0.454923 52 V 0.202401 1.075716 53 V 0.205116 0.758528 54 V 0.208357 0.367008 55 V 0.211077 0.616191 56 V 0.219843 0.738912 57 V 0.223206 0.576805 58 V 0.233509 0.835657 59 V 0.249731 0.609747 60 V 0.253859 0.417555 61 V 0.262850 0.778273 62 V 0.274777 0.717936 63 V 0.284073 0.999500 64 V 0.290576 1.241636 65 V 0.324550 1.381830 66 V 0.325418 1.442330 67 V 0.346135 1.553024 68 V 0.363117 1.644052 69 V 0.442048 1.339551 70 V 0.442364 1.064427 71 V 0.485380 0.990955 72 V 0.506474 1.760872 73 V 0.520521 1.386539 74 V 0.525161 1.583062 75 V 0.532943 1.447597 76 V 0.535005 1.516861 77 V 0.539538 1.348602 78 V 0.544195 1.528230 79 V 0.547480 1.718019 80 V 0.550922 1.341544 81 V 0.570006 1.442413 82 V 0.604037 1.548597 83 V 0.623001 1.528860 84 V 0.625482 1.643704 85 V 0.645220 1.806163 86 V 0.645934 1.864970 87 V 0.655204 1.319671 88 V 0.666220 1.633179 89 V 0.678106 1.665292 90 V 0.678755 1.582750 91 V 0.697035 2.075385 92 V 0.711806 1.633182 93 V 0.747444 1.919206 94 V 0.756604 1.808357 95 V 0.773566 2.011897 96 V 0.774136 1.405489 97 V 0.782479 1.557703 98 V 0.800528 1.992549 99 V 0.812108 2.235420 100 V 0.812123 1.991157 101 V 0.815881 1.820979 102 V 0.827982 1.734550 103 V 0.838644 1.605479 104 V 0.844983 1.836623 105 V 0.856081 2.202675 106 V 0.867497 1.440073 107 V 0.874326 1.636908 108 V 0.876364 1.793404 109 V 0.994015 1.866415 110 V 1.006703 1.725774 111 V 1.095183 1.720862 112 V 1.121240 2.158853 113 V 1.124001 1.668291 114 V 1.130705 1.793579 115 V 1.187709 2.197185 116 V 1.209117 1.863418 117 V 1.232108 1.999326 118 V 1.251835 2.092468 119 V 1.282920 2.408151 120 V 1.291347 2.014306 121 V 1.308772 2.449558 122 V 1.315652 2.751932 123 V 1.335544 2.276209 124 V 1.340916 2.549956 125 V 1.353613 2.123314 126 V 1.387017 2.314434 127 V 1.423161 2.676749 128 V 1.458994 2.385255 129 V 1.484663 2.424470 130 V 1.497942 2.386752 131 V 1.513484 2.509627 132 V 1.550891 2.583046 133 V 1.551261 2.799625 134 V 1.592212 2.444195 135 V 1.596586 2.569169 136 V 1.634988 2.288556 137 V 1.692966 2.427132 138 V 1.699893 2.572216 139 V 1.750142 3.190663 140 V 1.783112 2.616899 141 V 1.805404 2.838757 142 V 1.857478 3.137530 143 V 1.870865 2.762060 144 V 1.932645 2.769513 145 V 2.000622 2.679492 146 V 2.008367 3.342232 147 V 2.116738 2.933485 148 V 2.168273 3.050843 149 V 2.182337 3.528794 150 V 2.233679 4.155801 151 V 2.297916 3.263897 152 V 2.338474 3.683499 153 V 2.350260 4.487645 154 V 2.478671 4.085484 155 V 2.545439 4.516471 156 V 2.595950 3.803095 157 V 2.601617 3.971659 158 V 2.635924 6.224327 159 V 2.659180 3.934280 160 V 2.675257 3.606451 161 V 2.736579 4.246386 162 V 2.744630 4.640595 163 V 2.750506 4.259649 164 V 2.777108 4.091025 165 V 2.780756 4.361362 166 V 2.821913 4.315073 167 V 2.846118 6.275491 168 V 2.851337 6.101651 169 V 2.857080 5.796257 170 V 2.879067 5.365467 171 V 2.938261 5.662343 172 V 2.980019 5.380314 173 V 3.049245 5.322576 174 V 3.113350 6.059487 175 V 3.120555 5.161164 176 V 3.128345 4.895624 177 V 3.142316 5.193457 178 V 3.197653 5.258277 179 V 3.199341 5.262469 180 V 3.269412 5.501929 181 V 3.296286 4.936306 182 V 3.300153 5.037314 183 V 3.307742 4.923994 184 V 3.324851 4.992171 185 V 3.338106 5.775456 186 V 3.399923 5.109645 187 V 3.427524 6.690982 188 V 3.429150 6.120307 189 V 3.457633 6.154869 190 V 3.467880 5.196374 191 V 3.526665 6.411656 192 V 3.581007 5.982918 193 V 3.584954 6.072204 194 V 3.589965 5.315807 195 V 3.608312 5.408894 196 V 3.616986 5.412955 197 V 3.635458 6.645769 198 V 3.667533 5.386987 199 V 3.752812 6.218674 200 V 3.756004 6.228586 201 V 3.770024 5.545749 202 V 3.809122 6.098260 203 V 3.816894 6.012881 204 V 3.876180 6.145861 205 V 3.906575 6.355652 206 V 3.933475 6.102027 207 V 3.939932 6.666946 208 V 3.945088 6.403724 209 V 4.009971 7.243126 210 V 4.020638 5.767128 211 V 4.039588 6.857756 212 V 4.352383 6.930919 213 V 4.532421 6.853346 214 V 4.619549 6.981642 215 V 4.765364 7.678391 216 V 4.819525 7.730684 217 V 4.863406 8.870354 218 V 4.993176 7.500477 219 V 5.022966 7.676142 220 V 5.087087 7.629441 221 V 5.101434 8.121335 222 V 5.295693 8.222213 223 V 5.369088 8.276171 224 V 5.384860 9.009241 225 V 23.626970 60.261825 226 V 23.999141 60.352323 227 V 24.011257 60.354736 228 V 24.083037 60.422127 229 V 24.110089 60.445158 230 V 24.140495 60.386931 231 V 35.709896 89.029144 Total kinetic energy from orbitals= 2.864547210543D+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: C6H7N aniline Cs Storage needed: 161127 in NPA, 214360 in NBO ( 104856508 available) GSVD: LWork= 24087 too small for GESVD, short by 33390 words or 33390 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99899 -10.07213 2 C 1 S Val( 2S) 0.84370 -0.12676 3 C 1 S Ryd( 3S) 0.00098 1.38641 4 C 1 S Ryd( 4S) 0.00012 4.06403 5 C 1 S Ryd( 5S) 0.00001 17.74764 6 C 1 px Val( 2p) 0.96759 -0.10503 7 C 1 px Ryd( 4p) 0.00106 0.60359 8 C 1 px Ryd( 3p) 0.00046 0.41309 9 C 1 px Ryd( 5p) 0.00006 2.63365 10 C 1 py Val( 2p) 0.90254 -0.04059 11 C 1 py Ryd( 4p) 0.00657 1.07897 12 C 1 py Ryd( 3p) 0.00028 0.59408 13 C 1 py Ryd( 5p) 0.00013 3.22772 14 C 1 pz Val( 2p) 1.10274 -0.06128 15 C 1 pz Ryd( 4p) 0.00411 1.17795 16 C 1 pz Ryd( 3p) 0.00052 0.45313 17 C 1 pz Ryd( 5p) 0.00015 3.15463 18 C 1 dxy Ryd( 3d) 0.00087 2.00111 19 C 1 dxy Ryd( 4d) 0.00020 2.59669 20 C 1 dxz Ryd( 3d) 0.00030 1.97821 21 C 1 dxz Ryd( 4d) 0.00010 2.63374 22 C 1 dyz Ryd( 3d) 0.00049 2.48053 23 C 1 dyz Ryd( 4d) 0.00091 3.42979 24 C 1 dx2y2 Ryd( 3d) 0.00083 2.16704 25 C 1 dx2y2 Ryd( 4d) 0.00034 3.04151 26 C 1 dz2 Ryd( 3d) 0.00078 2.58295 27 C 1 dz2 Ryd( 4d) 0.00115 3.19039 28 C 2 S Cor( 1S) 1.99904 -10.01939 29 C 2 S Val( 2S) 0.93772 -0.15339 30 C 2 S Ryd( 3S) 0.00156 0.94805 31 C 2 S Ryd( 4S) 0.00007 1.20056 32 C 2 S Ryd( 5S) 0.00002 21.56477 33 C 2 px Val( 2p) 1.06720 -0.10737 34 C 2 px Ryd( 4p) 0.00153 0.51932 35 C 2 px Ryd( 3p) 0.00045 0.34469 36 C 2 px Ryd( 5p) 0.00003 2.76390 37 C 2 py Val( 2p) 1.10052 -0.05253 38 C 2 py Ryd( 4p) 0.00499 0.98941 39 C 2 py Ryd( 3p) 0.00036 0.54371 40 C 2 py Ryd( 5p) 0.00015 3.32705 41 C 2 pz Val( 2p) 1.13005 -0.05140 42 C 2 pz Ryd( 4p) 0.00486 1.04825 43 C 2 pz Ryd( 3p) 0.00035 0.52290 44 C 2 pz Ryd( 5p) 0.00012 3.33381 45 C 2 dxy Ryd( 3d) 0.00024 1.32897 46 C 2 dxy Ryd( 4d) 0.00017 3.12193 47 C 2 dxz Ryd( 3d) 0.00043 1.28401 48 C 2 dxz Ryd( 4d) 0.00005 3.08454 49 C 2 dyz Ryd( 3d) 0.00089 2.07051 50 C 2 dyz Ryd( 4d) 0.00082 3.65208 51 C 2 dx2y2 Ryd( 3d) 0.00131 2.00802 52 C 2 dx2y2 Ryd( 4d) 0.00008 3.45609 53 C 2 dz2 Ryd( 3d) 0.00095 1.84251 54 C 2 dz2 Ryd( 4d) 0.00030 3.55624 55 C 3 S Cor( 1S) 1.99916 -10.02369 56 C 3 S Val( 2S) 0.94679 -0.15744 57 C 3 S Ryd( 3S) 0.00124 1.34615 58 C 3 S Ryd( 4S) 0.00010 1.88630 59 C 3 S Ryd( 5S) 0.00000 20.28998 60 C 3 px Val( 2p) 0.98595 -0.10161 61 C 3 px Ryd( 4p) 0.00098 0.51727 62 C 3 px Ryd( 3p) 0.00038 0.32295 63 C 3 px Ryd( 5p) 0.00002 2.76226 64 C 3 py Val( 2p) 1.08430 -0.04193 65 C 3 py Ryd( 4p) 0.00494 0.89392 66 C 3 py Ryd( 3p) 0.00038 0.48435 67 C 3 py Ryd( 5p) 0.00016 3.41647 68 C 3 pz Val( 2p) 1.14586 -0.04614 69 C 3 pz Ryd( 4p) 0.00665 1.02410 70 C 3 pz Ryd( 3p) 0.00028 0.39619 71 C 3 pz Ryd( 5p) 0.00009 3.44953 72 C 3 dxy Ryd( 3d) 0.00034 1.44649 73 C 3 dxy Ryd( 4d) 0.00013 3.02085 74 C 3 dxz Ryd( 3d) 0.00027 1.38549 75 C 3 dxz Ryd( 4d) 0.00010 2.95973 76 C 3 dyz Ryd( 3d) 0.00074 2.17056 77 C 3 dyz Ryd( 4d) 0.00070 3.55800 78 C 3 dx2y2 Ryd( 3d) 0.00129 2.07922 79 C 3 dx2y2 Ryd( 4d) 0.00015 3.35947 80 C 3 dz2 Ryd( 3d) 0.00084 1.90479 81 C 3 dz2 Ryd( 4d) 0.00046 3.45344 82 C 4 S Cor( 1S) 1.99914 -10.01498 83 C 4 S Val( 2S) 0.94558 -0.15194 84 C 4 S Ryd( 3S) 0.00128 1.00046 85 C 4 S Ryd( 4S) 0.00010 1.08007 86 C 4 S Ryd( 5S) 0.00001 21.54921 87 C 4 px Val( 2p) 1.04827 -0.09981 88 C 4 px Ryd( 4p) 0.00205 0.50007 89 C 4 px Ryd( 3p) 0.00037 0.33913 90 C 4 px Ryd( 5p) 0.00002 2.76060 91 C 4 py Val( 2p) 1.17119 -0.04534 92 C 4 py Ryd( 4p) 0.00667 1.08832 93 C 4 py Ryd( 3p) 0.00029 0.50984 94 C 4 py Ryd( 5p) 0.00006 3.36414 95 C 4 pz Val( 2p) 1.06084 -0.04111 96 C 4 pz Ryd( 4p) 0.00487 0.76441 97 C 4 pz Ryd( 3p) 0.00049 0.61239 98 C 4 pz Ryd( 5p) 0.00021 3.31729 99 C 4 dxy Ryd( 3d) 0.00033 1.40642 100 C 4 dxy Ryd( 4d) 0.00006 2.89966 101 C 4 dxz Ryd( 3d) 0.00014 1.50857 102 C 4 dxz Ryd( 4d) 0.00015 2.99756 103 C 4 dyz Ryd( 3d) 0.00080 2.09593 104 C 4 dyz Ryd( 4d) 0.00040 3.48219 105 C 4 dx2y2 Ryd( 3d) 0.00107 1.70929 106 C 4 dx2y2 Ryd( 4d) 0.00037 3.28133 107 C 4 dz2 Ryd( 3d) 0.00103 2.38417 108 C 4 dz2 Ryd( 4d) 0.00054 3.48736 109 C 5 S Cor( 1S) 1.99916 -10.02369 110 C 5 S Val( 2S) 0.94679 -0.15744 111 C 5 S Ryd( 3S) 0.00124 1.34615 112 C 5 S Ryd( 4S) 0.00010 1.88630 113 C 5 S Ryd( 5S) 0.00000 20.28998 114 C 5 px Val( 2p) 0.98595 -0.10161 115 C 5 px Ryd( 4p) 0.00098 0.51727 116 C 5 px Ryd( 3p) 0.00038 0.32295 117 C 5 px Ryd( 5p) 0.00002 2.76226 118 C 5 py Val( 2p) 1.08430 -0.04193 119 C 5 py Ryd( 4p) 0.00494 0.89392 120 C 5 py Ryd( 3p) 0.00038 0.48435 121 C 5 py Ryd( 5p) 0.00016 3.41647 122 C 5 pz Val( 2p) 1.14586 -0.04614 123 C 5 pz Ryd( 4p) 0.00665 1.02410 124 C 5 pz Ryd( 3p) 0.00028 0.39619 125 C 5 pz Ryd( 5p) 0.00009 3.44953 126 C 5 dxy Ryd( 3d) 0.00034 1.44649 127 C 5 dxy Ryd( 4d) 0.00013 3.02085 128 C 5 dxz Ryd( 3d) 0.00027 1.38549 129 C 5 dxz Ryd( 4d) 0.00010 2.95973 130 C 5 dyz Ryd( 3d) 0.00074 2.17056 131 C 5 dyz Ryd( 4d) 0.00070 3.55800 132 C 5 dx2y2 Ryd( 3d) 0.00129 2.07922 133 C 5 dx2y2 Ryd( 4d) 0.00015 3.35947 134 C 5 dz2 Ryd( 3d) 0.00084 1.90479 135 C 5 dz2 Ryd( 4d) 0.00046 3.45344 136 C 6 S Cor( 1S) 1.99904 -10.01939 137 C 6 S Val( 2S) 0.93772 -0.15339 138 C 6 S Ryd( 3S) 0.00156 0.94805 139 C 6 S Ryd( 4S) 0.00007 1.20056 140 C 6 S Ryd( 5S) 0.00002 21.56477 141 C 6 px Val( 2p) 1.06720 -0.10737 142 C 6 px Ryd( 4p) 0.00153 0.51932 143 C 6 px Ryd( 3p) 0.00045 0.34469 144 C 6 px Ryd( 5p) 0.00003 2.76390 145 C 6 py Val( 2p) 1.10052 -0.05253 146 C 6 py Ryd( 4p) 0.00499 0.98941 147 C 6 py Ryd( 3p) 0.00036 0.54371 148 C 6 py Ryd( 5p) 0.00015 3.32705 149 C 6 pz Val( 2p) 1.13005 -0.05140 150 C 6 pz Ryd( 4p) 0.00486 1.04825 151 C 6 pz Ryd( 3p) 0.00035 0.52290 152 C 6 pz Ryd( 5p) 0.00012 3.33381 153 C 6 dxy Ryd( 3d) 0.00024 1.32897 154 C 6 dxy Ryd( 4d) 0.00017 3.12193 155 C 6 dxz Ryd( 3d) 0.00043 1.28401 156 C 6 dxz Ryd( 4d) 0.00005 3.08454 157 C 6 dyz Ryd( 3d) 0.00089 2.07051 158 C 6 dyz Ryd( 4d) 0.00082 3.65208 159 C 6 dx2y2 Ryd( 3d) 0.00131 2.00802 160 C 6 dx2y2 Ryd( 4d) 0.00008 3.45609 161 C 6 dz2 Ryd( 3d) 0.00095 1.84251 162 C 6 dz2 Ryd( 4d) 0.00030 3.55624 163 H 7 S Val( 1S) 0.79875 0.04084 164 H 7 S Ryd( 2S) 0.00083 1.17927 165 H 7 S Ryd( 3S) 0.00014 1.85710 166 H 7 px Ryd( 2p) 0.00023 1.94901 167 H 7 py Ryd( 2p) 0.00015 2.66204 168 H 7 pz Ryd( 2p) 0.00035 2.81666 169 H 8 S Val( 1S) 0.79572 0.05248 170 H 8 S Ryd( 2S) 0.00056 1.02729 171 H 8 S Ryd( 3S) 0.00015 2.03942 172 H 8 px Ryd( 2p) 0.00020 1.92266 173 H 8 py Ryd( 2p) 0.00013 2.64742 174 H 8 pz Ryd( 2p) 0.00033 2.81110 175 H 9 S Val( 1S) 0.79436 0.05707 176 H 9 S Ryd( 2S) 0.00050 1.02587 177 H 9 S Ryd( 3S) 0.00015 2.03522 178 H 9 px Ryd( 2p) 0.00022 1.93133 179 H 9 py Ryd( 2p) 0.00041 2.90276 180 H 9 pz Ryd( 2p) 0.00005 2.55439 181 H 10 S Val( 1S) 0.79572 0.05248 182 H 10 S Ryd( 2S) 0.00056 1.02729 183 H 10 S Ryd( 3S) 0.00015 2.03942 184 H 10 px Ryd( 2p) 0.00020 1.92266 185 H 10 py Ryd( 2p) 0.00013 2.64742 186 H 10 pz Ryd( 2p) 0.00033 2.81110 187 H 11 S Val( 1S) 0.79875 0.04084 188 H 11 S Ryd( 2S) 0.00083 1.17927 189 H 11 S Ryd( 3S) 0.00014 1.85710 190 H 11 px Ryd( 2p) 0.00023 1.94901 191 H 11 py Ryd( 2p) 0.00015 2.66204 192 H 11 pz Ryd( 2p) 0.00035 2.81666 193 N 12 S Cor( 1S) 1.99942 -14.14939 194 N 12 S Val( 2S) 1.34247 -0.56207 195 N 12 S Ryd( 3S) 0.00027 1.11726 196 N 12 S Ryd( 4S) 0.00010 1.42623 197 N 12 S Ryd( 5S) 0.00000 35.15229 198 N 12 px Val( 2p) 1.76449 -0.24543 199 N 12 px Ryd( 3p) 0.00636 0.41214 200 N 12 px Ryd( 4p) 0.00007 0.66582 201 N 12 px Ryd( 5p) 0.00001 3.90234 202 N 12 py Val( 2p) 1.30297 -0.21946 203 N 12 py Ryd( 3p) 0.00245 0.52030 204 N 12 py Ryd( 4p) 0.00042 0.65496 205 N 12 py Ryd( 5p) 0.00006 4.46838 206 N 12 pz Val( 2p) 1.36302 -0.20671 207 N 12 pz Ryd( 3p) 0.00294 0.67784 208 N 12 pz Ryd( 4p) 0.00005 0.76345 209 N 12 pz Ryd( 5p) 0.00003 4.55033 210 N 12 dxy Ryd( 3d) 0.00168 1.35896 211 N 12 dxy Ryd( 4d) 0.00003 4.87785 212 N 12 dxz Ryd( 3d) 0.00366 1.41362 213 N 12 dxz Ryd( 4d) 0.00002 4.92025 214 N 12 dyz Ryd( 3d) 0.00044 1.59575 215 N 12 dyz Ryd( 4d) 0.00020 5.05363 216 N 12 dx2y2 Ryd( 3d) 0.00356 1.57077 217 N 12 dx2y2 Ryd( 4d) 0.00005 4.94515 218 N 12 dz2 Ryd( 3d) 0.00206 1.48891 219 N 12 dz2 Ryd( 4d) 0.00004 4.94359 220 H 13 S Val( 1S) 0.62659 0.07729 221 H 13 S Ryd( 2S) 0.00072 1.02392 222 H 13 S Ryd( 3S) 0.00022 1.93412 223 H 13 px Ryd( 2p) 0.00049 2.06482 224 H 13 py Ryd( 2p) 0.00020 2.25341 225 H 13 pz Ryd( 2p) 0.00022 2.63176 226 H 14 S Val( 1S) 0.62659 0.07729 227 H 14 S Ryd( 2S) 0.00072 1.02392 228 H 14 S Ryd( 3S) 0.00022 1.93412 229 H 14 px Ryd( 2p) 0.00049 2.06482 230 H 14 py Ryd( 2p) 0.00020 2.25341 231 H 14 pz Ryd( 2p) 0.00022 2.63176 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.16400 1.99899 3.81657 0.02044 5.83600 C 2 -0.25428 1.99904 4.23550 0.01975 6.25428 C 3 -0.18230 1.99916 4.16290 0.02024 6.18230 C 4 -0.24633 1.99914 4.22588 0.02131 6.24633 C 5 -0.18230 1.99916 4.16290 0.02024 6.18230 C 6 -0.25428 1.99904 4.23550 0.01975 6.25428 H 7 0.19955 0.00000 0.79875 0.00171 0.80045 H 8 0.20290 0.00000 0.79572 0.00138 0.79710 H 9 0.20431 0.00000 0.79436 0.00132 0.79569 H 10 0.20290 0.00000 0.79572 0.00138 0.79710 H 11 0.19955 0.00000 0.79875 0.00171 0.80045 N 12 -0.79687 1.99942 5.77295 0.02450 7.79687 H 13 0.37157 0.00000 0.62659 0.00184 0.62843 H 14 0.37157 0.00000 0.62659 0.00184 0.62843 ======================================================================= * Total * -0.00000 13.99395 35.84866 0.15739 50.00000 Natural Population -------------------------------------------------------- Core 13.99395 ( 99.9568% of 14) Valence 35.84866 ( 99.5796% of 36) Natural Minimal Basis 49.84261 ( 99.6852% of 50) Natural Rydberg Basis 0.15739 ( 0.3148% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.84)2p( 2.97)4p( 0.01) C 2 [core]2S( 0.94)2p( 3.30)4p( 0.01) C 3 [core]2S( 0.95)2p( 3.22)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.28)4p( 0.01) C 5 [core]2S( 0.95)2p( 3.22)4p( 0.01) C 6 [core]2S( 0.94)2p( 3.30)4p( 0.01) H 7 1S( 0.80) H 8 1S( 0.80) H 9 1S( 0.79) H 10 1S( 0.80) H 11 1S( 0.80) N 12 [core]2S( 1.34)2p( 4.43)3p( 0.01)3d( 0.01) H 13 1S( 0.63) H 14 1S( 0.63) 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 46.81164 3.18836 7 15 0 3 3 4 0.45 2(2) 1.90 46.81164 3.18836 7 15 0 3 3 4 0.45 3(1) 1.80 46.75579 3.24421 7 14 0 4 3 3 0.45 4(2) 1.80 46.75579 3.24421 7 14 0 4 3 3 0.45 5(1) 1.70 48.03360 1.96640 7 16 0 2 1 3 0.43 6(2) 1.70 48.03360 1.96640 7 16 0 2 1 3 0.43 7(1) 1.60 48.58813 1.41187 7 17 0 1 0 3 0.45 8(2) 1.60 48.03360 1.96640 7 16 0 2 1 3 0.43 9(3) 1.60 48.58813 1.41187 7 17 0 1 0 3 0.45 10(4) 1.60 48.58813 1.41187 7 17 0 1 0 3 0.45 11(5) 1.60 48.03360 1.96640 7 16 0 2 1 3 0.43 12(6) 1.60 48.58813 1.41187 7 17 0 1 0 3 0.45 13(7) 1.60 48.58813 1.41187 7 17 0 1 0 3 0.45 14(8) 1.60 48.03360 1.96640 7 16 0 2 1 3 0.43 15(9) 1.60 48.58813 1.41187 7 17 0 1 0 3 0.45 16(1) 1.50 48.58813 1.41187 7 17 0 1 0 3 0.45 17(2) 1.50 48.03360 1.96640 7 16 0 2 1 3 0.43 18(3) 1.50 48.58813 1.41187 7 17 0 1 0 3 0.45 19(4) 1.50 48.58813 1.41187 7 17 0 1 0 3 0.45 20(5) 1.50 48.03360 1.96640 7 16 0 2 1 3 0.43 21(6) 1.50 48.58813 1.41187 7 17 0 1 0 3 0.45 22(7) 1.50 48.58813 1.41187 7 17 0 1 0 3 0.45 23(8) 1.50 48.03360 1.96640 7 16 0 2 1 3 0.43 24(9) 1.50 48.58813 1.41187 7 17 0 1 0 3 0.45 25(1) 1.60 48.58813 1.41187 7 17 0 1 0 3 0.45 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 -------------------------------------------------------- Core 13.99397 ( 99.957% of 14) Valence Lewis 34.59416 ( 96.095% of 36) ================== ============================ Total Lewis 48.58813 ( 97.176% of 50) ----------------------------------------------------- Valence non-Lewis 1.32144 ( 2.643% of 50) Rydberg non-Lewis 0.09043 ( 0.181% of 50) ================== ============================ Total non-Lewis 1.41187 ( 2.824% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97246) BD ( 1) C 1 - C 2 ( 51.06%) 0.7146* C 1 s( 35.91%)p 1.78( 64.04%)d 0.00( 0.05%) -0.0000 0.5992 0.0063 -0.0011 0.0001 0.0018 0.0005 -0.0001 -0.0003 -0.3742 -0.0234 0.0064 0.0007 0.7069 -0.0057 -0.0077 -0.0005 0.0004 -0.0000 -0.0001 0.0000 -0.0121 0.0088 -0.0068 -0.0044 0.0151 -0.0025 ( 48.94%) 0.6996* C 2 s( 34.93%)p 1.86( 64.93%)d 0.00( 0.14%) 0.0001 0.5910 -0.0035 0.0001 0.0017 0.0009 -0.0002 -0.0004 0.0000 0.4338 -0.0348 -0.0035 -0.0015 -0.6780 -0.0032 0.0142 -0.0033 0.0002 -0.0000 -0.0002 0.0001 -0.0156 -0.0102 -0.0180 0.0047 0.0259 0.0013 2. (1.97246) BD ( 1) C 1 - C 6 ( 51.06%) 0.7146* C 1 s( 35.91%)p 1.78( 64.04%)d 0.00( 0.05%) -0.0000 0.5992 0.0063 -0.0011 0.0001 0.0035 0.0005 -0.0000 -0.0003 -0.3742 -0.0234 0.0064 0.0007 -0.7069 0.0057 0.0077 0.0005 0.0004 -0.0000 0.0002 -0.0001 0.0121 -0.0088 -0.0068 -0.0043 0.0151 -0.0025 ( 48.94%) 0.6996* C 6 s( 34.93%)p 1.86( 64.93%)d 0.00( 0.14%) 0.0001 0.5910 -0.0035 0.0001 0.0017 0.0043 -0.0001 -0.0004 0.0000 0.4338 -0.0348 -0.0035 -0.0015 0.6780 0.0032 -0.0142 0.0033 0.0001 -0.0001 0.0003 -0.0001 0.0156 0.0102 -0.0180 0.0047 0.0259 0.0013 3. (1.63581) BD ( 2) C 1 - C 6 ( 45.96%) 0.6779* C 1 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0072 0.0056 -0.0002 0.0002 0.9993 0.0176 0.0170 0.0059 0.0182 0.0054 -0.0016 0.0010 0.0012 -0.0018 -0.0016 -0.0008 -0.0159 -0.0001 -0.0081 0.0043 -0.0002 -0.0003 0.0018 0.0020 -0.0017 -0.0018 ( 54.04%) 0.7351* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0001 -0.0011 0.0036 0.0008 0.0002 0.9994 0.0208 0.0187 0.0030 0.0022 0.0020 0.0012 -0.0005 -0.0065 0.0014 0.0011 -0.0003 -0.0011 0.0003 0.0178 0.0038 0.0002 0.0001 0.0020 -0.0012 -0.0000 -0.0003 4. (1.99161) BD ( 1) C 1 - N 12 ( 40.35%) 0.6352* C 1 s( 27.93%)p 2.58( 71.99%)d 0.00( 0.08%) -0.0001 0.5281 -0.0195 0.0028 -0.0004 -0.0190 0.0060 -0.0007 0.0016 0.8475 -0.0348 -0.0064 -0.0038 -0.0000 0.0000 0.0000 0.0000 -0.0006 0.0034 0.0001 -0.0000 0.0000 0.0000 -0.0238 0.0051 -0.0030 0.0154 ( 59.65%) 0.7723* N 12 s( 37.44%)p 1.67( 62.35%)d 0.01( 0.21%) 0.0001 0.6119 0.0049 -0.0055 -0.0001 0.0254 0.0016 -0.0038 -0.0018 -0.7888 0.0182 0.0141 -0.0015 -0.0000 -0.0000 0.0000 0.0000 -0.0152 0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0410 -0.0015 -0.0123 -0.0032 5. (1.97684) BD ( 1) C 2 - C 3 ( 50.44%) 0.7102* C 2 s( 36.65%)p 1.73( 63.23%)d 0.00( 0.11%) -0.0001 0.6051 -0.0205 0.0002 -0.0001 -0.0000 0.0000 -0.0003 -0.0001 -0.7938 0.0192 0.0108 -0.0014 0.0194 -0.0365 0.0055 -0.0017 -0.0002 0.0002 -0.0003 0.0001 0.0082 -0.0019 -0.0303 -0.0031 -0.0013 -0.0109 ( 49.56%) 0.7040* C 3 s( 35.72%)p 1.80( 64.16%)d 0.00( 0.12%) 0.0001 0.5975 -0.0124 -0.0008 0.0002 -0.0008 0.0000 -0.0000 0.0001 0.7992 -0.0201 -0.0129 0.0015 0.0243 -0.0412 0.0049 -0.0022 0.0001 -0.0001 -0.0001 0.0000 -0.0044 0.0014 -0.0314 -0.0016 -0.0011 -0.0118 6. (1.70741) BD ( 2) C 2 - C 3 ( 53.00%) 0.7280* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0005 0.0019 0.0006 0.0000 0.9995 0.0193 0.0183 0.0016 0.0003 0.0025 0.0009 -0.0003 0.0018 0.0004 -0.0003 0.0002 -0.0091 -0.0078 -0.0113 -0.0005 0.0000 -0.0001 0.0011 -0.0006 -0.0005 0.0003 ( 47.00%) 0.6855* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0001 0.0014 0.0005 0.0002 0.9995 0.0200 0.0182 0.0020 0.0011 0.0009 0.0008 -0.0003 -0.0006 0.0000 0.0003 -0.0001 0.0139 0.0072 -0.0085 -0.0006 -0.0002 0.0001 0.0004 -0.0003 -0.0005 0.0003 7. (1.97856) BD ( 1) C 2 - H 11 ( 60.03%) 0.7748* C 2 s( 28.28%)p 2.53( 71.68%)d 0.00( 0.04%) -0.0004 0.5314 0.0200 -0.0006 -0.0015 -0.0018 0.0013 0.0006 0.0002 0.4230 0.0138 -0.0016 -0.0018 0.7333 0.0008 0.0007 -0.0034 0.0005 -0.0004 0.0006 -0.0005 0.0093 0.0118 -0.0066 0.0008 0.0108 0.0064 ( 39.97%) 0.6322* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0012 0.0009 0.0005 -0.0107 -0.0186 8. (1.97828) BD ( 1) C 3 - C 4 ( 50.19%) 0.7085* C 3 s( 36.09%)p 1.77( 63.80%)d 0.00( 0.11%) 0.0001 0.6006 -0.0122 0.0001 -0.0003 0.0001 -0.0000 -0.0000 -0.0001 -0.4285 0.0436 0.0019 0.0012 -0.6725 -0.0039 0.0126 -0.0013 -0.0000 0.0001 -0.0001 0.0000 0.0117 0.0100 -0.0160 0.0056 0.0241 0.0006 ( 49.81%) 0.7057* C 4 s( 35.51%)p 1.81( 64.37%)d 0.00( 0.12%) 0.0001 0.5958 -0.0122 -0.0001 0.0003 0.0001 0.0000 -0.0000 0.0000 0.3786 0.0239 -0.0110 0.0022 0.7057 -0.0397 -0.0072 0.0007 0.0000 -0.0000 0.0000 -0.0000 0.0174 0.0084 -0.0211 0.0080 0.0172 0.0029 9. (1.97897) BD ( 1) C 3 - H 10 ( 60.19%) 0.7758* C 3 s( 28.07%)p 2.56( 71.89%)d 0.00( 0.05%) -0.0004 0.5294 0.0208 0.0004 0.0001 0.0010 0.0002 0.0001 0.0001 -0.4173 -0.0062 -0.0011 0.0008 0.7379 0.0157 0.0012 -0.0013 -0.0000 -0.0000 0.0001 -0.0001 -0.0147 -0.0085 -0.0018 -0.0010 0.0106 0.0071 ( 39.81%) 0.6310* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0010 -0.0000 0.0100 -0.0181 10. (1.97828) BD ( 1) C 4 - C 5 ( 49.81%) 0.7057* C 4 s( 35.51%)p 1.81( 64.37%)d 0.00( 0.12%) 0.0001 0.5958 -0.0122 -0.0001 0.0003 -0.0004 -0.0000 -0.0000 0.0000 0.3786 0.0239 -0.0110 0.0022 -0.7057 0.0397 0.0072 -0.0007 0.0000 -0.0000 -0.0000 0.0000 -0.0174 -0.0084 -0.0211 0.0080 0.0172 0.0029 ( 50.19%) 0.7085* C 5 s( 36.09%)p 1.77( 63.80%)d 0.00( 0.11%) 0.0001 0.6006 -0.0122 0.0001 -0.0003 -0.0002 -0.0000 -0.0000 -0.0001 -0.4285 0.0436 0.0019 0.0012 0.6725 0.0039 -0.0126 0.0013 -0.0000 0.0000 0.0001 -0.0000 -0.0117 -0.0100 -0.0160 0.0056 0.0241 0.0006 11. (1.67575) BD ( 2) C 4 - C 5 ( 52.38%) 0.7238* C 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 0.0000 0.0000 -0.0004 -0.0001 0.9995 0.0220 0.0164 0.0011 0.0003 -0.0001 -0.0002 -0.0001 -0.0003 -0.0001 -0.0004 -0.0000 0.0132 0.0046 -0.0047 -0.0048 -0.0000 -0.0000 0.0000 -0.0001 -0.0003 0.0002 ( 47.62%) 0.6900* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0000 0.0004 -0.0002 0.0001 0.9996 0.0162 0.0162 0.0013 -0.0002 -0.0001 -0.0003 -0.0001 0.0002 0.0000 0.0001 0.0003 0.0005 -0.0024 0.0142 0.0074 -0.0001 -0.0001 -0.0000 -0.0000 -0.0001 0.0001 12. (1.97932) BD ( 1) C 4 - H 9 ( 60.27%) 0.7764* C 4 s( 28.85%)p 2.46( 71.11%)d 0.00( 0.04%) 0.0004 -0.5367 -0.0203 -0.0002 0.0006 -0.0002 -0.0001 -0.0000 -0.0000 0.8431 0.0136 0.0002 -0.0026 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0136 0.0092 0.0105 0.0067 ( 39.73%) 0.6303* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0002 -0.0010 0.0000 -0.0208 0.0000 13. (1.97684) BD ( 1) C 5 - C 6 ( 49.56%) 0.7040* C 5 s( 35.72%)p 1.80( 64.16%)d 0.00( 0.12%) 0.0001 0.5975 -0.0124 -0.0008 0.0002 0.0002 0.0000 -0.0000 0.0001 0.7992 -0.0201 -0.0129 0.0015 -0.0243 0.0412 -0.0049 0.0022 0.0001 -0.0001 0.0001 -0.0000 0.0044 -0.0014 -0.0314 -0.0016 -0.0011 -0.0118 ( 50.44%) 0.7102* C 6 s( 36.65%)p 1.73( 63.23%)d 0.00( 0.11%) -0.0001 0.6051 -0.0205 0.0002 -0.0001 0.0023 0.0001 -0.0002 -0.0001 -0.7938 0.0192 0.0108 -0.0014 -0.0195 0.0365 -0.0055 0.0017 -0.0002 0.0002 0.0004 -0.0001 -0.0082 0.0019 -0.0303 -0.0031 -0.0013 -0.0109 14. (1.97897) BD ( 1) C 5 - H 8 ( 60.19%) 0.7758* C 5 s( 28.07%)p 2.56( 71.89%)d 0.00( 0.05%) 0.0004 -0.5294 -0.0208 -0.0004 -0.0001 -0.0001 -0.0002 -0.0000 -0.0001 0.4173 0.0062 0.0011 -0.0008 0.7379 0.0157 0.0012 -0.0013 0.0000 0.0000 0.0002 -0.0001 -0.0147 -0.0085 0.0018 0.0010 -0.0106 -0.0071 ( 39.81%) 0.6310* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0005 -0.0010 0.0000 -0.0100 -0.0181 15. (1.97854) BD ( 1) C 6 - H 7 ( 60.03%) 0.7748* C 6 s( 28.28%)p 2.53( 71.68%)d 0.00( 0.04%) 0.0004 -0.5314 -0.0200 0.0006 0.0015 0.0052 -0.0012 -0.0006 -0.0002 -0.4230 -0.0138 0.0016 0.0018 0.7332 0.0008 0.0007 -0.0034 -0.0005 0.0004 0.0007 -0.0005 0.0093 0.0118 0.0066 -0.0008 -0.0108 -0.0064 ( 39.97%) 0.6322* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0012 -0.0009 -0.0005 0.0107 -0.0186 16. (1.98747) BD ( 1) N 12 - H 13 ( 68.72%) 0.8290* N 12 s( 25.33%)p 2.94( 74.46%)d 0.01( 0.21%) -0.0003 0.5033 -0.0031 0.0032 -0.0001 0.2943 -0.0003 0.0016 -0.0009 0.3984 -0.0257 0.0044 -0.0006 -0.7059 0.0154 0.0005 0.0003 0.0159 0.0004 -0.0360 0.0001 -0.0089 -0.0062 0.0046 0.0005 0.0200 0.0019 ( 31.28%) 0.5593* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0024 0.0004 -0.0092 -0.0063 0.0155 17. (1.98747) BD ( 1) N 12 - H 14 ( 68.72%) 0.8290* N 12 s( 25.33%)p 2.94( 74.46%)d 0.01( 0.21%) -0.0003 0.5033 -0.0031 0.0032 -0.0001 0.2943 -0.0003 0.0016 -0.0009 0.3984 -0.0257 0.0044 -0.0006 0.7059 -0.0154 -0.0005 -0.0003 0.0159 0.0004 0.0360 -0.0001 0.0089 0.0062 0.0046 0.0005 0.0200 0.0019 ( 31.28%) 0.5593* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0024 0.0004 -0.0092 -0.0063 -0.0155 18. (1.99899) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0001 -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 19. (1.99904) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0003 -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 20. (1.99916) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -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 21. (1.99914) CR ( 1) C 4 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 -0.0004 -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 22. (1.99916) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0002 -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 23. (1.99904) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0003 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 24. (1.99942) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0005 0.0000 0.0000 -0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 25. (1.85914) LP ( 1) N 12 s( 11.70%)p 7.53( 88.16%)d 0.01( 0.14%) 0.0004 0.3421 0.0007 -0.0009 0.0004 -0.9073 -0.0456 -0.0037 -0.0008 0.2371 0.0052 0.0049 -0.0015 -0.0000 -0.0000 -0.0000 -0.0000 0.0165 -0.0009 -0.0000 -0.0000 0.0000 0.0000 -0.0265 0.0045 0.0191 -0.0023 26. (0.00512) RY*( 1) C 1 s( 1.02%)p85.80( 87.62%)d11.12( 11.36%) -0.0000 -0.0382 0.0867 0.0341 0.0086 0.0020 0.1222 -0.0058 0.0092 -0.0038 -0.9278 -0.0156 0.0006 -0.0000 -0.0026 -0.0000 -0.0001 0.0051 0.0564 -0.0020 0.0012 0.0001 -0.0005 0.1582 -0.0242 -0.0292 -0.2896 27. (0.00442) RY*( 2) C 1 s( 0.00%)p 1.00( 94.07%)d 0.06( 5.93%) 0.0000 0.0001 -0.0001 0.0002 -0.0001 -0.0016 -0.0011 -0.0012 -0.0003 -0.0000 0.0025 0.0002 -0.0005 -0.0018 -0.9536 0.1701 0.0491 -0.0034 0.0004 0.0124 0.0481 0.0708 -0.2276 -0.0007 -0.0005 -0.0005 0.0003 28. (0.00163) RY*( 3) C 1 s( 13.93%)p 2.85( 39.69%)d 3.33( 46.38%) 0.0000 0.0206 0.3493 0.1284 -0.0198 0.0021 -0.5006 -0.0741 -0.0707 0.0192 0.1561 0.2579 -0.2111 -0.0001 -0.0000 -0.0072 -0.0014 -0.2254 -0.1351 -0.0220 0.0111 -0.0003 0.0033 0.1856 0.0773 -0.2961 -0.5158 29. (0.00111) RY*( 4) C 1 s( 6.94%)p 1.20( 8.30%)d12.21( 84.75%) -0.0000 0.0054 0.2621 -0.0225 0.0149 0.0095 -0.1673 0.2071 0.0031 0.0110 -0.0036 -0.0008 0.0788 0.0016 0.0233 0.0699 -0.0171 0.7306 -0.2734 0.0921 -0.0416 -0.0131 -0.0708 0.2754 0.3426 0.1559 0.0774 30. (0.00102) RY*( 5) C 1 s( 0.11%)p99.99( 41.70%)d99.99( 58.19%) -0.0000 0.0004 0.0331 -0.0035 0.0023 -0.0005 -0.0175 0.0200 -0.0002 0.0011 -0.0030 -0.0063 0.0110 -0.0136 -0.2435 -0.5279 0.2793 0.0744 -0.0287 -0.0840 -0.0187 0.1753 0.7303 0.0328 0.0435 0.0244 0.0207 31. (0.00075) RY*( 6) C 1 s( 22.94%)p 0.38( 8.71%)d 2.98( 68.35%) -0.0000 -0.0007 0.4777 0.0135 0.0320 -0.0074 -0.0412 -0.1541 -0.0302 0.0043 -0.0611 -0.2375 0.0145 0.0001 0.0059 -0.0022 -0.0184 -0.4608 0.1013 -0.0808 0.0437 -0.0094 -0.0227 0.2506 0.3753 0.2490 0.4315 32. (0.00046) RY*( 7) C 1 s( 0.95%)p 5.19( 4.92%)d99.24( 94.13%) 0.0000 0.0030 0.0944 0.0234 0.0030 0.0041 0.1173 0.0033 0.0228 0.0017 0.0433 -0.0156 -0.0306 0.0014 -0.0043 0.1121 0.1388 -0.1040 0.0995 0.8400 -0.4422 0.0711 0.1077 0.0330 0.0142 -0.0271 -0.0274 33. (0.00039) RY*( 8) C 1 s( 12.68%)p 4.46( 56.55%)d 2.43( 30.78%) 0.0000 0.0179 0.3410 0.0999 0.0138 -0.0206 0.6445 0.2145 0.1493 0.0099 0.2659 -0.0149 -0.0960 -0.0003 -0.0006 -0.0221 -0.0242 0.1036 0.3594 -0.1529 0.0801 -0.0130 -0.0172 0.1878 0.0483 -0.1454 -0.2808 34. (0.00015) RY*( 9) C 1 s( 57.10%)p 0.12( 6.75%)d 0.63( 36.14%) -0.0000 -0.0130 0.6054 -0.4086 -0.1934 -0.0010 -0.0274 0.0675 0.0311 0.0082 -0.0819 0.2041 0.1132 -0.0000 -0.0002 -0.0007 -0.0002 0.0679 -0.0006 -0.0044 0.0020 -0.0013 -0.0003 -0.4681 -0.3337 -0.0650 0.1486 35. (0.00013) RY*(10) C 1 s( 0.00%)p 1.00( 18.31%)d 4.46( 81.69%) 0.0000 0.0000 0.0008 -0.0004 -0.0002 -0.0001 0.0004 0.0004 0.0001 0.0000 0.0002 0.0001 0.0004 0.0153 0.0571 -0.0241 -0.4232 0.0011 -0.0001 0.1042 0.1922 0.8765 -0.0299 -0.0003 -0.0005 0.0001 -0.0002 36. (0.00009) RY*(11) C 1 s( 37.90%)p 0.34( 12.87%)d 1.30( 49.23%) 37. (0.00005) RY*(12) C 1 s( 9.95%)p 5.25( 52.19%)d 3.81( 37.86%) 38. (0.00005) RY*(13) C 1 s( 21.19%)p 1.93( 40.94%)d 1.79( 37.87%) 39. (0.00003) RY*(14) C 1 s( 0.00%)p 1.00( 74.47%)d 0.34( 25.53%) 40. (0.00000) RY*(15) C 1 s( 12.27%)p 5.95( 73.04%)d 1.20( 14.69%) 41. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 1.39%)d71.05( 98.61%) 42. (0.00000) RY*(17) C 1 s( 0.19%)p99.99( 99.09%)d 3.85( 0.72%) 43. (0.00001) RY*(18) C 1 s( 0.00%)p 1.00( 66.28%)d 0.51( 33.72%) 44. (0.00000) RY*(19) C 1 s( 94.85%)p 0.01( 0.77%)d 0.05( 4.38%) 45. (0.00000) RY*(20) C 1 s( 6.50%)p 0.39( 2.53%)d14.00( 90.98%) 46. (0.00000) RY*(21) C 1 s( 0.89%)p98.39( 87.95%)d12.48( 11.16%) 47. (0.00000) RY*(22) C 1 s( 0.84%)p25.98( 21.82%)d92.09( 77.34%) 48. (0.00581) RY*( 1) C 2 s( 0.16%)p99.99( 88.57%)d71.60( 11.27%) -0.0000 0.0184 0.0348 0.0027 -0.0045 -0.0024 0.0273 -0.0059 0.0064 -0.0063 0.6222 0.0255 -0.0392 -0.0266 0.6934 -0.1086 0.0467 -0.0090 0.0020 -0.0082 0.0088 -0.1284 0.2767 -0.0551 0.0631 -0.0391 0.1044 49. (0.00233) RY*( 2) C 2 s( 1.72%)p56.23( 96.58%)d 0.99( 1.70%) -0.0000 -0.0115 0.1271 0.0106 0.0276 -0.0026 0.0544 -0.0252 0.0096 0.0291 0.7136 -0.1770 -0.1484 -0.0239 -0.6202 0.1129 0.0264 -0.0003 0.0218 -0.0379 0.0154 0.0005 -0.0684 0.0456 0.0101 -0.0453 0.0772 50. (0.00108) RY*( 3) C 2 s( 26.40%)p 1.69( 44.54%)d 1.10( 29.06%) -0.0000 0.0027 0.5131 0.0114 0.0255 -0.0113 0.6185 0.0910 0.0742 -0.0141 -0.1660 0.0638 0.1011 -0.0022 -0.0779 -0.0255 -0.0096 0.1663 0.0448 0.1028 -0.0542 -0.3693 0.1760 -0.0783 0.0209 -0.2335 0.1378 51. (0.00102) RY*( 4) C 2 s( 27.44%)p 1.80( 49.30%)d 0.85( 23.26%) -0.0000 0.0035 0.5229 0.0129 0.0297 0.0110 -0.6622 -0.1450 -0.0614 -0.0154 -0.1034 -0.0671 0.1021 -0.0019 -0.0516 -0.0295 0.0134 -0.1805 0.0243 -0.2215 0.0765 -0.3090 0.1295 -0.0476 0.0273 -0.1213 0.1204 52. (0.00041) RY*( 5) C 2 s( 8.64%)p 3.52( 30.40%)d 7.06( 60.96%) -0.0000 0.0010 0.2655 0.1255 -0.0116 -0.0009 -0.0352 0.1565 -0.0916 -0.0171 0.0237 -0.3830 0.2339 -0.0008 0.1511 0.2011 -0.0654 -0.1264 -0.4357 0.5099 0.0036 0.1489 -0.2718 -0.0011 0.0977 0.1386 0.1380 53. (0.00037) RY*( 6) C 2 s( 8.03%)p 2.60( 20.87%)d 8.86( 71.11%) -0.0000 0.0021 0.2468 0.1380 0.0176 0.0005 0.1029 -0.0974 0.1113 -0.0144 0.0162 -0.2458 0.1962 -0.0015 0.2057 0.1056 -0.1528 0.2120 0.4863 -0.3992 -0.0825 0.2932 -0.3777 0.0115 0.0710 0.1482 0.0881 54. (0.00028) RY*( 7) C 2 s( 1.16%)p22.14( 25.72%)d62.93( 73.11%) -0.0000 0.0054 0.1021 -0.0216 -0.0264 0.0063 -0.2561 0.3204 -0.0730 -0.0096 -0.0012 -0.1225 -0.0736 -0.0032 -0.0231 -0.0967 0.2307 0.6487 0.0398 0.1237 -0.3374 -0.0611 0.1633 0.2491 -0.1069 0.2510 -0.1125 55. (0.00014) RY*( 8) C 2 s( 28.69%)p 1.16( 33.27%)d 1.33( 38.05%) 0.0000 -0.0112 -0.2534 0.4709 -0.0286 0.0008 0.0728 -0.0676 0.0550 -0.0048 -0.0886 -0.3834 -0.1447 0.0221 0.0108 0.0944 0.3667 -0.1282 0.1550 -0.0021 -0.0068 -0.4791 -0.0504 -0.2314 0.0332 0.2260 -0.0457 56. (0.00015) RY*( 9) C 2 s( 11.72%)p 2.87( 33.67%)d 4.66( 54.61%) 0.0000 0.0160 0.3123 -0.1391 -0.0056 -0.0038 0.1846 -0.1635 0.0792 -0.0179 -0.0679 -0.0828 -0.2352 -0.0094 0.0547 -0.2400 0.3766 -0.3833 0.0857 0.0493 0.1218 0.1848 0.0461 0.4704 -0.1413 0.2924 -0.1073 57. (0.00006) RY*(10) C 2 s( 26.72%)p 2.29( 61.27%)d 0.45( 12.01%) 58. (0.00004) RY*(11) C 2 s( 19.54%)p 0.76( 14.85%)d 3.36( 65.61%) 59. (0.00003) RY*(12) C 2 s( 2.15%)p35.63( 76.75%)d 9.80( 21.10%) 60. (0.00003) RY*(13) C 2 s( 15.96%)p 2.65( 42.29%)d 2.62( 41.75%) 61. (0.00002) RY*(14) C 2 s( 5.54%)p 2.04( 11.28%)d15.02( 83.18%) 62. (0.00000) RY*(15) C 2 s( 0.10%)p99.99( 33.05%)d99.99( 66.85%) 63. (0.00000) RY*(16) C 2 s( 0.47%)p 9.79( 4.57%)d99.99( 94.96%) 64. (0.00000) RY*(17) C 2 s( 0.57%)p99.99( 77.80%)d38.08( 21.63%) 65. (0.00000) RY*(18) C 2 s( 0.10%)p99.99( 96.87%)d31.84( 3.03%) 66. (0.00000) RY*(19) C 2 s( 87.33%)p 0.09( 7.94%)d 0.05( 4.73%) 67. (0.00000) RY*(20) C 2 s( 1.15%)p 9.53( 10.95%)d76.46( 87.90%) 68. (0.00001) RY*(21) C 2 s( 24.16%)p 1.09( 26.36%)d 2.05( 49.48%) 69. (0.00000) RY*(22) C 2 s( 2.41%)p 5.51( 13.29%)d34.97( 84.30%) 70. (0.00655) RY*( 1) C 3 s( 0.36%)p99.99( 90.01%)d26.92( 9.63%) -0.0000 0.0216 -0.0382 0.0404 -0.0043 0.0003 0.0046 0.0005 0.0022 0.0194 -0.4219 0.0592 -0.0365 -0.0268 0.8441 -0.0547 0.0234 0.0006 -0.0028 -0.0005 -0.0003 0.0825 -0.2459 -0.0530 0.0847 -0.0322 0.1344 71. (0.00231) RY*( 2) C 3 s( 0.36%)p99.99( 99.02%)d 1.73( 0.62%) 0.0000 -0.0004 0.0591 0.0020 -0.0088 -0.0009 -0.0039 -0.0002 -0.0022 0.0435 0.8567 -0.0961 -0.1946 0.0210 0.4411 -0.0566 -0.0953 0.0079 0.0071 0.0024 0.0046 -0.0440 0.0472 -0.0049 0.0033 -0.0396 0.0163 72. (0.00078) RY*( 3) C 3 s( 0.53%)p99.99( 72.79%)d50.75( 26.68%) -0.0000 0.0015 0.0712 0.0131 0.0028 0.0153 -0.8117 -0.2384 -0.1029 0.0007 0.0025 0.0094 0.0041 -0.0014 -0.0095 -0.0194 0.0290 0.1960 -0.1370 -0.4300 0.1448 0.0408 -0.0351 0.0104 -0.0112 -0.0235 0.0086 73. (0.00068) RY*( 4) C 3 s( 42.75%)p 0.34( 14.53%)d 1.00( 42.72%) -0.0000 0.0084 0.6522 -0.0411 0.0212 -0.0025 0.0740 0.0227 0.0108 0.0027 0.0329 -0.2447 0.0539 -0.0133 -0.0818 -0.1809 0.1890 0.0207 0.0330 0.0568 0.0004 0.4667 -0.3878 0.0667 -0.1626 -0.1332 -0.0743 74. (0.00057) RY*( 5) C 3 s( 7.87%)p 3.57( 28.06%)d 8.15( 64.08%) -0.0000 0.0034 0.2757 -0.0465 -0.0210 -0.0083 0.0490 0.0212 0.0137 0.0042 0.0098 0.4232 -0.1925 -0.0028 -0.0895 0.2305 0.0076 0.3762 0.2289 0.1113 0.1912 0.0335 0.1122 -0.1389 0.2208 -0.3407 0.4474 75. (0.00051) RY*( 6) C 3 s( 3.06%)p 2.13( 6.52%)d29.51( 90.42%) -0.0000 0.0006 0.1374 -0.1076 -0.0138 0.0117 -0.0525 -0.0258 -0.0333 0.0005 0.0183 0.1743 -0.1209 0.0007 -0.0659 0.0998 -0.0300 -0.6736 -0.3677 -0.1494 -0.3445 0.1103 0.0349 -0.1280 0.1563 -0.2167 0.2703 76. (0.00022) RY*( 7) C 3 s( 46.71%)p 0.28( 13.13%)d 0.86( 40.16%) -0.0000 -0.0019 0.5297 0.4275 -0.0616 -0.0005 0.0442 -0.0205 0.0155 0.0066 -0.1114 0.0030 -0.0546 -0.0169 0.1316 0.0649 0.3024 -0.0552 -0.0857 -0.0527 -0.0271 -0.3944 0.4138 -0.0769 -0.0350 0.1460 -0.1802 77. (0.00012) RY*( 8) C 3 s( 24.43%)p 0.20( 4.89%)d 2.89( 70.68%) 0.0000 -0.0220 -0.1715 0.4615 0.0379 0.0015 -0.0869 0.0593 -0.0460 -0.0117 0.0607 -0.0708 0.1039 0.0250 -0.0199 0.1211 -0.0191 -0.0424 0.1332 0.0752 0.0048 0.4970 0.1228 -0.6192 0.1257 0.0406 -0.1364 78. (0.00007) RY*( 9) C 3 s( 2.61%)p14.91( 38.96%)d22.37( 58.43%) 79. (0.00005) RY*(10) C 3 s( 27.11%)p 1.48( 40.17%)d 1.21( 32.72%) 80. (0.00004) RY*(11) C 3 s( 5.24%)p 5.44( 28.51%)d12.65( 66.26%) 81. (0.00004) RY*(12) C 3 s( 0.77%)p99.99( 91.39%)d10.19( 7.84%) 82. (0.00000) RY*(13) C 3 s( 3.31%)p14.09( 46.65%)d15.11( 50.03%) 83. (0.00000) RY*(14) C 3 s( 0.00%)p 1.00( 82.93%)d 0.21( 17.07%) 84. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 8.27%)d11.09( 91.73%) 85. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) 86. (0.00001) RY*(17) C 3 s( 23.00%)p 0.63( 14.53%)d 2.72( 62.46%) 87. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 97.52%)d 0.03( 2.48%) 88. (0.00000) RY*(19) C 3 s( 96.99%)p 0.02( 1.92%)d 0.01( 1.09%) 89. (0.00000) RY*(20) C 3 s( 1.16%)p 7.35( 8.50%)d78.04( 90.34%) 90. (0.00001) RY*(21) C 3 s( 0.91%)p42.77( 38.94%)d66.07( 60.15%) 91. (0.00001) RY*(22) C 3 s( 12.95%)p 5.59( 72.45%)d 1.13( 14.60%) 92. (0.00643) RY*( 1) C 4 s( 1.47%)p61.11( 90.01%)d 5.78( 8.52%) 0.0000 -0.0207 0.1159 -0.0164 0.0247 0.0002 -0.0079 -0.0014 -0.0008 -0.0282 0.9435 -0.0896 0.0333 -0.0000 -0.0000 -0.0000 -0.0000 0.0017 -0.0004 -0.0002 -0.0002 -0.0000 0.0000 -0.0017 0.1329 -0.0585 0.2531 93. (0.00219) RY*( 2) C 4 s( 0.00%)p 1.00( 99.47%)d 0.01( 0.53%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0005 0.0001 0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0510 0.9514 -0.1762 -0.2364 -0.0002 0.0001 -0.0003 0.0018 0.0578 -0.0447 -0.0000 0.0000 -0.0000 0.0000 94. (0.00159) RY*( 3) C 4 s( 0.49%)p99.99( 83.97%)d31.53( 15.54%) -0.0000 0.0007 0.0437 0.0526 0.0160 0.0182 -0.8924 -0.1729 -0.1110 0.0010 -0.0046 0.0272 0.0066 -0.0000 0.0001 -0.0031 -0.0001 0.3665 -0.1354 -0.0261 -0.0265 -0.0003 0.0005 0.0151 -0.0062 0.0301 -0.0137 95. (0.00071) RY*( 4) C 4 s( 0.00%)p 1.00( 51.07%)d 0.96( 48.93%) 0.0000 0.0000 0.0008 0.0002 0.0001 0.0005 -0.0030 -0.0006 -0.0004 0.0000 0.0000 0.0001 -0.0001 0.0051 -0.0080 0.6433 -0.3112 0.0012 -0.0005 0.0188 0.0226 0.3457 -0.6073 0.0003 -0.0002 0.0005 -0.0003 96. (0.00064) RY*( 5) C 4 s( 48.32%)p 0.05( 2.37%)d 1.02( 49.31%) -0.0000 0.0065 0.6910 -0.0747 0.0134 -0.0008 0.0452 0.0089 0.0055 0.0124 0.0564 0.0037 -0.1347 -0.0000 0.0000 -0.0005 0.0004 -0.0196 0.0074 0.0022 0.0022 -0.0004 0.0007 0.3384 -0.2284 0.5020 -0.2720 97. (0.00033) RY*( 6) C 4 s( 0.00%)p 1.00( 0.30%)d99.99( 99.69%) 0.0000 -0.0000 0.0004 0.0039 0.0008 0.0074 -0.0333 -0.0063 -0.0043 0.0000 -0.0005 0.0010 0.0008 0.0011 0.0147 0.0239 0.0320 0.0133 -0.0047 0.6994 0.7107 -0.0242 0.0433 -0.0011 0.0013 -0.0003 0.0012 98. (0.00020) RY*( 7) C 4 s( 56.29%)p 0.18( 9.89%)d 0.60( 33.82%) -0.0000 0.0004 0.5624 0.4949 -0.0416 -0.0004 0.0213 0.0053 -0.0011 0.0177 -0.2258 -0.1389 -0.1667 -0.0000 -0.0000 -0.0001 -0.0001 -0.0204 0.0102 -0.0014 -0.0014 0.0000 -0.0001 -0.2347 0.2484 -0.2268 0.4117 99. (0.00012) RY*( 8) C 4 s( 33.85%)p 0.09( 2.94%)d 1.87( 63.20%) 0.0000 -0.0222 -0.2740 0.5067 0.0789 0.0002 0.0250 0.0009 0.0001 -0.0288 0.0462 -0.0298 0.1580 -0.0000 -0.0000 -0.0001 -0.0000 -0.0249 0.0128 -0.0008 -0.0008 0.0000 -0.0000 -0.2221 0.2157 0.7317 -0.0028 100. (0.00005) RY*( 9) C 4 s( 13.38%)p 5.87( 78.55%)d 0.60( 8.06%) 101. (0.00006) RY*(10) C 4 s( 0.00%)p 1.00( 78.88%)d 0.27( 21.12%) 102. (0.00003) RY*(11) C 4 s( 26.45%)p 0.76( 20.04%)d 2.02( 53.51%) 103. (0.00001) RY*(12) C 4 s( 0.00%)p 1.00( 28.89%)d 2.46( 71.11%) 104. (0.00000) RY*(13) C 4 s( 0.06%)p99.99( 13.99%)d99.99( 85.96%) 105. (0.00000) RY*(14) C 4 s( 0.02%)p84.57( 1.63%)d99.99( 98.35%) 106. (0.00000) RY*(15) C 4 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 107. (0.00000) RY*(16) C 4 s( 9.90%)p 6.72( 66.53%)d 2.38( 23.57%) 108. (0.00001) RY*(17) C 4 s( 0.00%)p 1.00( 41.45%)d 1.41( 58.55%) 109. (0.00000) RY*(18) C 4 s( 0.01%)p 1.00( 99.98%)d 0.00( 0.01%) 110. (0.00000) RY*(19) C 4 s( 84.32%)p 0.18( 14.90%)d 0.01( 0.77%) 111. (0.00000) RY*(20) C 4 s( 3.48%)p 1.96( 6.83%)d25.74( 89.69%) 112. (0.00000) RY*(21) C 4 s( 0.01%)p 1.00( 99.98%)d 0.00( 0.01%) 113. (0.00000) RY*(22) C 4 s( 22.06%)p 0.38( 8.37%)d 3.15( 69.57%) 114. (0.00655) RY*( 1) C 5 s( 0.36%)p99.99( 90.01%)d26.92( 9.63%) -0.0000 0.0217 -0.0382 0.0404 -0.0043 -0.0001 0.0044 0.0005 0.0022 0.0194 -0.4219 0.0592 -0.0365 0.0268 -0.8441 0.0547 -0.0235 0.0008 -0.0027 0.0005 0.0001 -0.0825 0.2459 -0.0530 0.0847 -0.0322 0.1344 115. (0.00231) RY*( 2) C 5 s( 0.36%)p99.99( 99.03%)d 1.73( 0.62%) -0.0000 -0.0004 0.0590 0.0019 -0.0088 0.0001 -0.0020 0.0003 -0.0019 0.0435 0.8567 -0.0962 -0.1946 -0.0210 -0.4411 0.0566 0.0954 0.0068 0.0069 -0.0032 -0.0038 0.0440 -0.0473 -0.0049 0.0033 -0.0396 0.0162 116. (0.00082) RY*( 3) C 5 s( 0.04%)p99.99( 72.22%)d99.99( 27.74%) -0.0000 0.0007 0.0205 0.0048 0.0017 0.0103 -0.8067 -0.2426 -0.1072 0.0001 0.0038 -0.0084 0.0072 0.0002 0.0017 0.0244 -0.0134 0.0168 -0.2372 0.4657 -0.0519 -0.0256 0.0213 0.0049 -0.0073 -0.0037 -0.0057 117. (0.00068) RY*( 4) C 5 s( 43.26%)p 0.32( 13.94%)d 0.99( 42.80%) -0.0000 0.0085 0.6561 -0.0401 0.0212 -0.0003 0.0274 0.0090 0.0050 0.0027 0.0330 -0.2421 0.0535 0.0133 0.0824 0.1808 -0.1905 0.0373 0.0279 -0.0331 -0.0115 -0.4680 0.3888 0.0670 -0.1624 -0.1354 -0.0723 118. (0.00057) RY*( 5) C 5 s( 9.06%)p 3.47( 31.46%)d 6.56( 59.48%) -0.0000 0.0035 0.2940 -0.0603 -0.0229 0.0028 -0.0552 -0.0124 -0.0035 0.0043 0.0130 0.4468 -0.2082 0.0027 0.0980 -0.2420 -0.0045 0.2836 0.1468 -0.0328 -0.1488 -0.0488 -0.1165 -0.1560 0.2420 -0.3698 0.4838 119. (0.00050) RY*( 6) C 5 s( 1.88%)p 2.05( 3.86%)d50.08( 94.26%) -0.0000 0.0000 -0.0901 0.1029 0.0103 0.0064 -0.0993 -0.0213 0.0155 0.0003 -0.0155 -0.1057 0.0911 0.0012 -0.0523 0.0658 -0.0349 0.7455 0.3563 -0.0722 -0.3889 0.1051 0.0178 0.1069 -0.1216 0.1620 -0.1989 120. (0.00022) RY*( 7) C 5 s( 46.67%)p 0.28( 13.15%)d 0.86( 40.18%) -0.0000 -0.0019 0.5295 0.4272 -0.0616 -0.0016 0.0490 -0.0186 0.0158 0.0066 -0.1115 0.0027 -0.0548 0.0169 -0.1315 -0.0648 -0.3020 -0.0601 -0.0857 0.0500 0.0298 0.3939 -0.4140 -0.0774 -0.0348 0.1460 -0.1802 121. (0.00012) RY*( 8) C 5 s( 24.47%)p 0.20( 4.90%)d 2.89( 70.63%) 0.0000 -0.0220 -0.1720 0.4617 0.0379 0.0021 -0.0882 0.0579 -0.0457 -0.0117 0.0610 -0.0706 0.1042 -0.0250 0.0200 -0.1214 0.0189 -0.0391 0.1324 -0.0735 -0.0063 -0.4974 -0.1223 -0.6192 0.1257 0.0404 -0.1362 122. (0.00007) RY*( 9) C 5 s( 2.57%)p15.31( 39.35%)d22.61( 58.08%) 123. (0.00005) RY*(10) C 5 s( 27.11%)p 1.48( 40.15%)d 1.21( 32.74%) 124. (0.00004) RY*(11) C 5 s( 5.23%)p 5.45( 28.50%)d12.66( 66.26%) 125. (0.00004) RY*(12) C 5 s( 0.77%)p99.99( 91.40%)d10.18( 7.83%) 126. (0.00000) RY*(13) C 5 s( 3.32%)p14.07( 46.65%)d15.09( 50.04%) 127. (0.00000) RY*(14) C 5 s( 0.00%)p 1.00( 82.84%)d 0.21( 17.16%) 128. (0.00000) RY*(15) C 5 s( 0.00%)p 1.00( 8.31%)d11.03( 91.68%) 129. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) 130. (0.00001) RY*(17) C 5 s( 23.01%)p 0.63( 14.53%)d 2.71( 62.46%) 131. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 97.53%)d 0.03( 2.46%) 132. (0.00000) RY*(19) C 5 s( 97.00%)p 0.02( 1.76%)d 0.01( 1.24%) 133. (0.00000) RY*(20) C 5 s( 1.16%)p 7.34( 8.50%)d78.08( 90.35%) 134. (0.00001) RY*(21) C 5 s( 0.94%)p41.58( 38.96%)d64.14( 60.10%) 135. (0.00001) RY*(22) C 5 s( 12.90%)p 5.63( 72.63%)d 1.12( 14.46%) 136. (0.00582) RY*( 1) C 6 s( 0.16%)p99.99( 88.57%)d72.69( 11.27%) -0.0000 0.0184 0.0344 0.0027 -0.0045 -0.0008 0.0287 -0.0059 0.0064 -0.0063 0.6222 0.0255 -0.0392 0.0266 -0.6935 0.1084 -0.0466 -0.0106 0.0004 0.0065 -0.0094 0.1283 -0.2765 -0.0553 0.0633 -0.0393 0.1045 137. (0.00232) RY*( 2) C 6 s( 1.70%)p56.96( 96.62%)d 0.99( 1.69%) -0.0000 -0.0115 0.1263 0.0105 0.0275 -0.0037 0.0490 -0.0258 0.0086 0.0291 0.7142 -0.1775 -0.1484 0.0239 0.6201 -0.1133 -0.0265 -0.0034 0.0190 0.0368 -0.0166 -0.0010 0.0686 0.0456 0.0102 -0.0450 0.0772 138. (0.00106) RY*( 3) C 6 s( 36.51%)p 0.81( 29.58%)d 0.93( 33.90%) 0.0000 0.0032 0.6033 0.0132 0.0303 -0.0115 0.4801 0.0641 0.0554 -0.0166 -0.1797 0.0472 0.1200 0.0026 0.0903 0.0259 0.0070 0.1048 0.0159 -0.0874 0.0291 0.4238 -0.1978 -0.0886 0.0279 -0.2565 0.1618 139. (0.00102) RY*( 4) C 6 s( 17.31%)p 3.68( 63.65%)d 1.10( 19.04%) 0.0000 0.0031 0.4152 0.0110 0.0248 0.0129 -0.7663 -0.1604 -0.0658 -0.0126 -0.0722 -0.0729 0.0782 0.0014 0.0311 0.0317 -0.0158 -0.1635 0.0674 0.2820 -0.0673 0.2301 -0.0949 -0.0267 0.0188 -0.0681 0.0859 140. (0.00041) RY*( 5) C 6 s( 9.56%)p 3.36( 32.14%)d 6.10( 58.30%) 0.0000 0.0009 0.2782 0.1345 -0.0075 0.0078 -0.0587 0.1050 -0.0799 -0.0178 0.0213 -0.3993 0.2471 0.0005 -0.1688 -0.2090 0.0844 -0.1943 -0.3972 -0.4533 -0.0357 -0.1743 0.3107 -0.0144 0.1095 0.1392 0.1493 141. (0.00036) RY*( 6) C 6 s( 7.27%)p 2.36( 17.15%)d10.40( 75.59%) 0.0000 0.0025 0.2367 0.1282 0.0138 -0.0096 0.1266 -0.0410 0.1073 -0.0138 0.0191 -0.2225 0.1782 0.0021 -0.1883 -0.0884 0.1306 0.3396 0.5016 0.3880 0.1386 -0.2719 0.3348 0.0364 0.0522 0.1563 0.0689 142. (0.00030) RY*( 7) C 6 s( 0.80%)p34.83( 27.82%)d89.36( 71.38%) 0.0000 0.0047 0.0804 -0.0247 -0.0299 0.0016 -0.2557 0.3546 -0.0977 -0.0084 0.0029 -0.1161 -0.0682 0.0029 0.0373 0.0806 -0.2268 0.6166 -0.0768 -0.2320 0.3263 0.0879 -0.1842 0.2292 -0.1011 0.2276 -0.1053 143. (0.00015) RY*( 8) C 6 s( 17.73%)p 1.48( 26.26%)d 3.16( 56.01%) 0.0000 0.0179 0.3575 -0.2219 -0.0004 -0.0026 0.1578 -0.1418 0.0690 -0.0171 -0.0513 -0.0163 -0.2079 0.0133 -0.0521 0.2587 -0.3107 -0.3228 0.0769 -0.0346 -0.1063 -0.2680 -0.0579 0.5133 -0.1491 0.2572 -0.1023 144. (0.00014) RY*( 9) C 6 s( 23.04%)p 1.78( 41.08%)d 1.56( 35.88%) 0.0000 -0.0081 -0.1905 0.4395 -0.0291 -0.0000 0.1046 -0.0937 0.0701 -0.0081 -0.0993 -0.3921 -0.1853 -0.0200 -0.0211 -0.0478 -0.4301 -0.1782 0.1815 0.0040 -0.0082 0.4370 0.0413 -0.1393 0.0053 0.2786 -0.0661 145. (0.00006) RY*(10) C 6 s( 26.58%)p 2.31( 61.40%)d 0.45( 12.02%) 146. (0.00003) RY*(11) C 6 s( 8.47%)p 9.83( 83.20%)d 0.98( 8.34%) 147. (0.00003) RY*(12) C 6 s( 22.73%)p 1.76( 40.08%)d 1.64( 37.19%) 148. (0.00003) RY*(13) C 6 s( 8.58%)p 0.47( 4.05%)d10.18( 87.37%) 149. (0.00003) RY*(14) C 6 s( 3.43%)p 5.17( 17.75%)d22.98( 78.82%) 150. (0.00000) RY*(15) C 6 s( 0.11%)p99.99( 96.88%)d28.42( 3.01%) 151. (0.00000) RY*(16) C 6 s( 1.09%)p 4.81( 5.25%)d85.83( 93.66%) 152. (0.00000) RY*(17) C 6 s( 87.59%)p 0.09( 8.17%)d 0.05( 4.24%) 153. (0.00000) RY*(18) C 6 s( 21.75%)p 1.10( 24.01%)d 2.49( 54.24%) 154. (0.00000) RY*(19) C 6 s( 0.38%)p99.99( 78.31%)d56.50( 21.31%) 155. (0.00000) RY*(20) C 6 s( 1.10%)p11.78( 12.95%)d78.20( 85.96%) 156. (0.00000) RY*(21) C 6 s( 3.08%)p 4.45( 13.72%)d27.01( 83.20%) 157. (0.00000) RY*(22) C 6 s( 1.18%)p26.70( 31.55%)d56.92( 67.26%) 158. (0.00084) RY*( 1) H 7 s( 99.63%)p 0.00( 0.37%) -0.0008 0.9982 0.0025 -0.0563 0.0203 -0.0092 159. (0.00023) RY*( 2) H 7 s( 0.50%)p99.99( 99.50%) -0.0012 0.0574 -0.0414 0.9963 -0.0487 0.0083 160. (0.00016) RY*( 3) H 7 s( 84.13%)p 0.19( 15.87%) 0.0076 -0.0066 0.9172 0.0510 0.1981 -0.3418 161. (0.00004) RY*( 4) H 7 s( 4.61%)p20.67( 95.39%) 162. (0.00005) RY*( 5) H 7 s( 11.16%)p 7.96( 88.84%) 163. (0.00057) RY*( 1) H 8 s( 98.53%)p 0.01( 1.47%) 0.0029 0.9926 0.0071 0.0041 -0.0762 -0.0943 164. (0.00020) RY*( 2) H 8 s( 0.01%)p99.99( 99.99%) 0.0001 0.0038 0.0096 -0.9999 0.0058 -0.0078 165. (0.00016) RY*( 3) H 8 s( 93.98%)p 0.06( 6.02%) 0.0041 -0.0353 0.9688 0.0105 -0.0837 -0.2304 166. (0.00005) RY*( 4) H 8 s( 1.25%)p78.89( 98.75%) 167. (0.00004) RY*( 5) H 8 s( 6.27%)p14.95( 93.73%) 168. (0.00051) RY*( 1) H 9 s( 97.45%)p 0.03( 2.55%) 0.0035 0.9871 0.0102 -0.0060 -0.1595 -0.0000 169. (0.00022) RY*( 2) H 9 s( 0.02%)p99.99( 99.98%) 0.0004 0.0028 0.0143 0.9997 -0.0198 -0.0000 170. (0.00015) RY*( 3) H 9 s( 96.38%)p 0.04( 3.62%) 0.0029 -0.0409 0.9809 -0.0176 -0.1894 -0.0000 171. (0.00005) RY*( 4) H 9 s( 0.00%)p 1.00(100.00%) 172. (0.00003) RY*( 5) H 9 s( 6.19%)p15.16( 93.81%) 173. (0.00057) RY*( 1) H 10 s( 98.53%)p 0.01( 1.47%) 0.0029 0.9926 0.0071 0.0041 -0.0762 0.0943 174. (0.00020) RY*( 2) H 10 s( 0.01%)p99.99( 99.99%) 0.0001 0.0038 0.0096 -0.9999 0.0058 0.0078 175. (0.00016) RY*( 3) H 10 s( 93.98%)p 0.06( 6.02%) 0.0041 -0.0353 0.9688 0.0105 -0.0837 0.2304 176. (0.00005) RY*( 4) H 10 s( 1.25%)p78.89( 98.75%) 177. (0.00004) RY*( 5) H 10 s( 6.27%)p14.95( 93.73%) 178. (0.00084) RY*( 1) H 11 s( 99.63%)p 0.00( 0.37%) -0.0008 0.9982 0.0025 -0.0563 0.0203 0.0092 179. (0.00023) RY*( 2) H 11 s( 0.50%)p99.99( 99.50%) -0.0012 0.0574 -0.0414 0.9963 -0.0487 -0.0083 180. (0.00016) RY*( 3) H 11 s( 84.13%)p 0.19( 15.87%) 0.0076 -0.0066 0.9172 0.0510 0.1981 0.3418 181. (0.00004) RY*( 4) H 11 s( 4.61%)p20.67( 95.39%) 182. (0.00005) RY*( 5) H 11 s( 11.16%)p 7.96( 88.84%) 183. (0.00285) RY*( 1) N 12 s( 3.13%)p28.12( 88.13%)d 2.79( 8.73%) -0.0000 0.0113 0.1561 0.0826 -0.0034 -0.0393 0.9314 -0.0735 0.0317 0.0024 -0.0757 0.0071 0.0117 0.0000 -0.0000 -0.0000 -0.0000 0.2704 0.1000 0.0000 0.0000 -0.0000 -0.0000 0.0293 -0.0243 -0.0457 0.0254 184. (0.00234) RY*( 2) N 12 s( 0.00%)p 1.00( 94.92%)d 0.05( 5.08%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0244 0.9660 -0.0952 -0.0791 0.0000 -0.0000 -0.1071 0.0616 0.0303 0.1862 0.0000 0.0000 -0.0000 0.0000 185. (0.00034) RY*( 3) N 12 s( 13.69%)p 2.81( 38.49%)d 3.49( 47.82%) -0.0000 0.0141 0.3579 0.0870 0.0321 -0.0211 -0.0761 0.0286 0.0040 -0.0382 -0.4320 -0.3640 -0.2392 0.0000 -0.0000 0.0000 0.0000 -0.1041 -0.0148 0.0000 0.0000 -0.0000 -0.0000 0.6297 -0.1468 0.2195 -0.0307 186. (0.00029) RY*( 4) N 12 s( 0.00%)p 1.00( 14.99%)d 5.67( 85.01%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0003 -0.0296 -0.3100 0.2302 -0.0000 0.0000 -0.1895 0.1277 0.8706 -0.1998 -0.0000 -0.0000 -0.0000 -0.0000 187. (0.00020) RY*( 5) N 12 s( 42.17%)p 1.05( 44.15%)d 0.32( 13.68%) 0.0000 0.0186 0.6401 0.1074 -0.0124 0.0120 -0.0442 -0.0068 -0.0004 0.0365 0.6309 -0.1914 -0.0584 0.0000 0.0000 -0.0000 -0.0000 -0.1192 -0.0337 0.0000 -0.0000 0.0000 0.0000 0.0074 -0.0509 -0.3445 0.0100 188. (0.00007) RY*( 6) N 12 s( 8.21%)p 8.31( 68.20%)d 2.87( 23.59%) 189. (0.00007) RY*( 7) N 12 s( 0.00%)p 1.00( 1.07%)d92.42( 98.93%) 190. (0.00005) RY*( 8) N 12 s( 29.58%)p 1.45( 42.87%)d 0.93( 27.55%) 191. (0.00001) RY*( 9) N 12 s( 2.33%)p20.60( 48.07%)d21.25( 49.59%) 192. (0.00000) RY*(10) N 12 s( 0.28%)p99.99( 99.58%)d 0.48( 0.14%) 193. (0.00001) RY*(11) N 12 s( 0.00%)p 1.00( 89.32%)d 0.12( 10.68%) 194. (0.00000) RY*(12) N 12 s( 0.00%)p 1.00( 94.99%)d 0.05( 5.01%) 195. (0.00000) RY*(13) N 12 s( 0.29%)p53.64( 15.39%)d99.99( 84.32%) 196. (0.00000) RY*(14) N 12 s( 0.08%)p16.45( 1.25%)d99.99( 98.68%) 197. (0.00000) RY*(15) N 12 s( 0.15%)p99.99( 99.80%)d 0.32( 0.05%) 198. (0.00000) RY*(16) N 12 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 199. (0.00000) RY*(17) N 12 s( 95.09%)p 0.02( 1.65%)d 0.03( 3.26%) 200. (0.00000) RY*(18) N 12 s( 0.00%)p 1.00( 4.76%)d20.03( 95.24%) 201. (0.00000) RY*(19) N 12 s( 99.77%)p 0.00( 0.12%)d 0.00( 0.11%) 202. (0.00000) RY*(20) N 12 s( 0.55%)p 3.05( 1.68%)d99.99( 97.77%) 203. (0.00000) RY*(21) N 12 s( 4.82%)p10.50( 50.64%)d 9.24( 44.54%) 204. (0.00000) RY*(22) N 12 s( 0.04%)p 7.07( 0.28%)d99.99( 99.69%) 205. (0.00079) RY*( 1) H 13 s( 87.96%)p 0.14( 12.04%) -0.0028 0.9373 0.0309 0.1449 -0.3152 -0.0098 206. (0.00048) RY*( 2) H 13 s( 13.24%)p 6.55( 86.76%) 0.0061 -0.1906 0.3099 0.9153 -0.1195 0.1249 207. (0.00021) RY*( 3) H 13 s( 80.01%)p 0.25( 19.99%) 0.0033 0.0117 0.8944 -0.2470 0.0204 -0.3721 208. (0.00011) RY*( 4) H 13 s( 9.96%)p 9.04( 90.04%) 0.0003 0.2833 0.1390 0.0812 0.8831 0.3374 209. (0.00002) RY*( 5) H 13 s( 8.87%)p10.28( 91.13%) 210. (0.00079) RY*( 1) H 14 s( 87.96%)p 0.14( 12.04%) -0.0028 0.9373 0.0309 0.1449 -0.3152 0.0098 211. (0.00048) RY*( 2) H 14 s( 13.24%)p 6.55( 86.76%) 0.0061 -0.1906 0.3099 0.9153 -0.1195 -0.1249 212. (0.00021) RY*( 3) H 14 s( 80.01%)p 0.25( 19.99%) 0.0033 0.0117 0.8944 -0.2470 0.0204 0.3721 213. (0.00011) RY*( 4) H 14 s( 9.96%)p 9.04( 90.04%) 0.0003 0.2833 0.1390 0.0812 0.8831 -0.3374 214. (0.00002) RY*( 5) H 14 s( 8.87%)p10.28( 91.13%) 215. (0.02376) BD*( 1) C 1 - C 2 ( 48.94%) 0.6996* C 1 s( 35.91%)p 1.78( 64.04%)d 0.00( 0.05%) 0.0000 -0.5992 -0.0063 0.0011 -0.0001 -0.0018 -0.0005 0.0001 0.0003 0.3742 0.0234 -0.0064 -0.0007 -0.7069 0.0057 0.0077 0.0005 -0.0004 0.0000 0.0001 -0.0000 0.0121 -0.0088 0.0068 0.0044 -0.0151 0.0025 ( 51.06%) -0.7146* C 2 s( 34.93%)p 1.86( 64.93%)d 0.00( 0.14%) -0.0001 -0.5910 0.0035 -0.0001 -0.0017 -0.0009 0.0002 0.0004 -0.0000 -0.4338 0.0348 0.0035 0.0015 0.6780 0.0032 -0.0142 0.0033 -0.0002 0.0000 0.0002 -0.0001 0.0156 0.0102 0.0180 -0.0047 -0.0259 -0.0013 216. (0.02377) BD*( 1) C 1 - C 6 ( 48.94%) 0.6996* C 1 s( 35.91%)p 1.78( 64.04%)d 0.00( 0.05%) 0.0000 -0.5992 -0.0063 0.0011 -0.0001 -0.0035 -0.0005 0.0000 0.0003 0.3742 0.0234 -0.0064 -0.0007 0.7069 -0.0057 -0.0077 -0.0005 -0.0004 0.0000 -0.0002 0.0001 -0.0121 0.0088 0.0068 0.0043 -0.0151 0.0025 ( 51.06%) -0.7146* C 6 s( 34.93%)p 1.86( 64.93%)d 0.00( 0.14%) -0.0001 -0.5910 0.0035 -0.0001 -0.0017 -0.0043 0.0001 0.0004 -0.0000 -0.4338 0.0348 0.0035 0.0015 -0.6780 -0.0032 0.0142 -0.0033 -0.0001 0.0001 -0.0003 0.0001 -0.0156 -0.0102 0.0180 -0.0047 -0.0259 -0.0013 217. (0.40130) BD*( 2) C 1 - C 6 ( 54.04%) 0.7351* C 1 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0072 0.0056 -0.0002 0.0002 0.9993 0.0176 0.0170 0.0059 0.0182 0.0054 -0.0016 0.0010 0.0012 -0.0018 -0.0016 -0.0008 -0.0159 -0.0001 -0.0081 0.0043 -0.0002 -0.0003 0.0018 0.0020 -0.0017 -0.0018 ( 45.96%) -0.6779* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0001 -0.0011 0.0036 0.0008 0.0002 0.9994 0.0208 0.0187 0.0030 0.0022 0.0020 0.0012 -0.0005 -0.0065 0.0014 0.0011 -0.0003 -0.0011 0.0003 0.0178 0.0038 0.0002 0.0001 0.0020 -0.0012 -0.0000 -0.0003 218. (0.01966) BD*( 1) C 1 - N 12 ( 59.65%) 0.7723* C 1 s( 27.93%)p 2.58( 71.99%)d 0.00( 0.08%) -0.0001 0.5281 -0.0195 0.0028 -0.0004 -0.0190 0.0060 -0.0007 0.0016 0.8475 -0.0348 -0.0064 -0.0038 -0.0000 0.0000 0.0000 0.0000 -0.0006 0.0034 0.0001 -0.0000 0.0000 0.0000 -0.0238 0.0051 -0.0030 0.0154 ( 40.35%) -0.6352* N 12 s( 37.44%)p 1.67( 62.35%)d 0.01( 0.21%) 0.0001 0.6119 0.0049 -0.0055 -0.0001 0.0254 0.0016 -0.0038 -0.0018 -0.7888 0.0182 0.0141 -0.0015 -0.0000 -0.0000 0.0000 0.0000 -0.0152 0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0410 -0.0015 -0.0123 -0.0032 219. (0.01420) BD*( 1) C 2 - C 3 ( 49.56%) 0.7040* C 2 s( 36.65%)p 1.73( 63.23%)d 0.00( 0.11%) 0.0001 -0.6051 0.0205 -0.0002 0.0001 0.0000 -0.0000 0.0003 0.0001 0.7938 -0.0192 -0.0108 0.0014 -0.0194 0.0365 -0.0055 0.0017 0.0002 -0.0002 0.0003 -0.0001 -0.0082 0.0019 0.0303 0.0031 0.0013 0.0109 ( 50.44%) -0.7102* C 3 s( 35.72%)p 1.80( 64.16%)d 0.00( 0.12%) -0.0001 -0.5975 0.0124 0.0008 -0.0002 0.0008 -0.0000 0.0000 -0.0001 -0.7992 0.0201 0.0129 -0.0015 -0.0243 0.0412 -0.0049 0.0022 -0.0001 0.0001 0.0001 -0.0000 0.0044 -0.0014 0.0314 0.0016 0.0011 0.0118 220. (0.34781) BD*( 2) C 2 - C 3 ( 47.00%) 0.6855* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0005 -0.0019 -0.0006 -0.0000 -0.9995 -0.0193 -0.0183 -0.0016 -0.0003 -0.0025 -0.0009 0.0003 -0.0018 -0.0004 0.0003 -0.0002 0.0091 0.0078 0.0113 0.0005 -0.0000 0.0001 -0.0011 0.0006 0.0005 -0.0003 ( 53.00%) -0.7280* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0001 -0.0014 -0.0005 -0.0002 -0.9995 -0.0200 -0.0182 -0.0020 -0.0011 -0.0009 -0.0008 0.0003 0.0006 -0.0000 -0.0003 0.0001 -0.0139 -0.0072 0.0085 0.0006 0.0002 -0.0001 -0.0004 0.0003 0.0005 -0.0003 221. (0.01396) BD*( 1) C 2 - H 11 ( 39.97%) 0.6322* C 2 s( 28.28%)p 2.53( 71.68%)d 0.00( 0.04%) 0.0004 -0.5314 -0.0200 0.0006 0.0015 0.0018 -0.0013 -0.0006 -0.0002 -0.4230 -0.0138 0.0016 0.0018 -0.7333 -0.0008 -0.0007 0.0034 -0.0005 0.0004 -0.0006 0.0005 -0.0093 -0.0118 0.0066 -0.0008 -0.0108 -0.0064 ( 60.03%) -0.7748* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0012 -0.0009 -0.0005 0.0107 0.0186 222. (0.01615) BD*( 1) C 3 - C 4 ( 49.81%) 0.7057* C 3 s( 36.09%)p 1.77( 63.80%)d 0.00( 0.11%) -0.0001 -0.6006 0.0122 -0.0001 0.0003 -0.0001 0.0000 0.0000 0.0001 0.4285 -0.0436 -0.0019 -0.0012 0.6725 0.0039 -0.0126 0.0013 0.0000 -0.0001 0.0001 -0.0000 -0.0117 -0.0100 0.0160 -0.0056 -0.0241 -0.0006 ( 50.19%) -0.7085* C 4 s( 35.51%)p 1.81( 64.37%)d 0.00( 0.12%) -0.0001 -0.5958 0.0122 0.0001 -0.0003 -0.0001 -0.0000 0.0000 -0.0000 -0.3786 -0.0239 0.0110 -0.0022 -0.7057 0.0397 0.0072 -0.0007 -0.0000 0.0000 -0.0000 0.0000 -0.0174 -0.0084 0.0211 -0.0080 -0.0172 -0.0029 223. (0.01362) BD*( 1) C 3 - H 10 ( 39.81%) 0.6310* C 3 s( 28.07%)p 2.56( 71.89%)d 0.00( 0.05%) 0.0004 -0.5294 -0.0208 -0.0004 -0.0001 -0.0010 -0.0002 -0.0001 -0.0001 0.4173 0.0062 0.0011 -0.0008 -0.7379 -0.0157 -0.0012 0.0013 0.0000 0.0000 -0.0001 0.0001 0.0147 0.0085 0.0018 0.0010 -0.0106 -0.0071 ( 60.19%) -0.7758* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0005 -0.0010 0.0000 -0.0100 0.0181 224. (0.01615) BD*( 1) C 4 - C 5 ( 50.19%) 0.7085* C 4 s( 35.51%)p 1.81( 64.37%)d 0.00( 0.12%) 0.0001 0.5958 -0.0122 -0.0001 0.0003 -0.0004 -0.0000 -0.0000 0.0000 0.3786 0.0239 -0.0110 0.0022 -0.7057 0.0397 0.0072 -0.0007 0.0000 -0.0000 -0.0000 0.0000 -0.0174 -0.0084 -0.0211 0.0080 0.0172 0.0029 ( 49.81%) -0.7057* C 5 s( 36.09%)p 1.77( 63.80%)d 0.00( 0.11%) 0.0001 0.6006 -0.0122 0.0001 -0.0003 -0.0002 -0.0000 -0.0000 -0.0001 -0.4285 0.0436 0.0019 0.0012 0.6725 0.0039 -0.0126 0.0013 -0.0000 0.0000 0.0001 -0.0000 -0.0117 -0.0100 -0.0160 0.0056 0.0241 0.0006 225. (0.36049) BD*( 2) C 4 - C 5 ( 47.62%) 0.6900* C 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 -0.0000 -0.0000 0.0004 0.0001 -0.9995 -0.0220 -0.0164 -0.0011 -0.0003 0.0001 0.0002 0.0001 0.0003 0.0001 0.0004 0.0000 -0.0132 -0.0046 0.0047 0.0048 0.0000 0.0000 -0.0000 0.0001 0.0003 -0.0002 ( 52.38%) -0.7238* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0000 -0.0004 0.0002 -0.0001 -0.9996 -0.0162 -0.0162 -0.0013 0.0002 0.0001 0.0003 0.0001 -0.0002 -0.0000 -0.0001 -0.0003 -0.0005 0.0024 -0.0142 -0.0074 0.0001 0.0001 0.0000 0.0000 0.0001 -0.0001 226. (0.01392) BD*( 1) C 4 - H 9 ( 39.73%) 0.6303* C 4 s( 28.85%)p 2.46( 71.11%)d 0.00( 0.04%) -0.0004 0.5367 0.0203 0.0002 -0.0006 0.0002 0.0001 0.0000 0.0000 -0.8431 -0.0136 -0.0002 0.0026 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0136 -0.0092 -0.0105 -0.0067 ( 60.27%) -0.7764* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 0.0010 -0.0000 0.0208 -0.0000 227. (0.01420) BD*( 1) C 5 - C 6 ( 50.44%) 0.7102* C 5 s( 35.72%)p 1.80( 64.16%)d 0.00( 0.12%) 0.0001 0.5975 -0.0124 -0.0008 0.0002 0.0002 0.0000 -0.0000 0.0001 0.7992 -0.0201 -0.0129 0.0015 -0.0243 0.0412 -0.0049 0.0022 0.0001 -0.0001 0.0001 -0.0000 0.0044 -0.0014 -0.0314 -0.0016 -0.0011 -0.0118 ( 49.56%) -0.7040* C 6 s( 36.65%)p 1.73( 63.23%)d 0.00( 0.11%) -0.0001 0.6051 -0.0205 0.0002 -0.0001 0.0023 0.0001 -0.0002 -0.0001 -0.7938 0.0192 0.0108 -0.0014 -0.0195 0.0365 -0.0055 0.0017 -0.0002 0.0002 0.0004 -0.0001 -0.0082 0.0019 -0.0303 -0.0031 -0.0013 -0.0109 228. (0.01362) BD*( 1) C 5 - H 8 ( 39.81%) 0.6310* C 5 s( 28.07%)p 2.56( 71.89%)d 0.00( 0.05%) -0.0004 0.5294 0.0208 0.0004 0.0001 0.0001 0.0002 0.0000 0.0001 -0.4173 -0.0062 -0.0011 0.0008 -0.7379 -0.0157 -0.0012 0.0013 -0.0000 -0.0000 -0.0002 0.0001 0.0147 0.0085 -0.0018 -0.0010 0.0106 0.0071 ( 60.19%) -0.7758* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0010 -0.0000 0.0100 0.0181 229. (0.01396) BD*( 1) C 6 - H 7 ( 39.97%) 0.6322* C 6 s( 28.28%)p 2.53( 71.68%)d 0.00( 0.04%) -0.0004 0.5314 0.0200 -0.0006 -0.0015 -0.0052 0.0012 0.0006 0.0002 0.4230 0.0138 -0.0016 -0.0018 -0.7332 -0.0008 -0.0007 0.0034 0.0005 -0.0004 -0.0007 0.0005 -0.0093 -0.0118 -0.0066 0.0008 0.0108 0.0064 ( 60.03%) -0.7748* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0012 0.0009 0.0005 -0.0107 0.0186 230. (0.00743) BD*( 1) N 12 - H 13 ( 31.28%) 0.5593* N 12 s( 25.33%)p 2.94( 74.46%)d 0.01( 0.21%) 0.0003 -0.5033 0.0031 -0.0032 0.0001 -0.2943 0.0003 -0.0016 0.0009 -0.3984 0.0257 -0.0044 0.0006 0.7059 -0.0154 -0.0005 -0.0003 -0.0159 -0.0004 0.0360 -0.0001 0.0089 0.0062 -0.0046 -0.0005 -0.0200 -0.0019 ( 68.72%) -0.8290* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0024 -0.0004 0.0092 0.0063 -0.0155 231. (0.00743) BD*( 1) N 12 - H 14 ( 31.28%) 0.5593* N 12 s( 25.33%)p 2.94( 74.46%)d 0.01( 0.21%) 0.0003 -0.5033 0.0031 -0.0032 0.0001 -0.2943 0.0003 -0.0016 0.0009 -0.3984 0.0257 -0.0044 0.0006 -0.7059 0.0154 0.0005 0.0003 -0.0159 -0.0004 -0.0360 0.0001 -0.0089 -0.0062 -0.0046 -0.0005 -0.0200 -0.0019 ( 68.72%) -0.8290* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0024 -0.0004 0.0092 0.0063 0.0155 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 30.7 269.9 29.4 270.3 1.3 -- -- -- 2. BD ( 1) C 1 - C 6 149.3 269.9 150.6 270.5 1.3 -- -- -- 3. BD ( 2) C 1 - C 6 149.3 269.9 90.2 1.3 90.6 90.2 0.3 90.0 4. BD ( 1) C 1 - N 12 90.0 92.5 90.0 90.9 1.6 -- -- -- 5. BD ( 1) C 2 - C 3 90.2 270.0 -- -- -- 91.1 90.1 1.3 6. BD ( 2) C 2 - C 3 90.2 270.0 89.9 0.2 90.2 90.0 0.1 89.9 11. BD ( 2) C 4 - C 5 149.5 90.0 90.0 180.0 90.0 90.0 0.0 89.9 13. BD ( 1) C 5 - C 6 90.2 90.0 88.9 90.0 1.3 -- -- -- 25. LP ( 1) N 12 -- -- 90.0 165.6 -- -- -- -- 217. BD*( 2) C 1 - C 6 149.3 269.9 90.2 1.3 90.6 90.2 0.3 90.0 220. BD*( 2) C 2 - C 3 90.2 270.0 89.9 0.2 90.2 90.0 0.1 89.9 225. BD*( 2) C 4 - C 5 149.5 90.0 90.0 180.0 90.0 90.0 0.0 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) C 3 1.48 1.96 0.048 1. BD ( 1) C 1 - C 2 / 71. RY*( 2) C 3 1.36 2.00 0.047 1. BD ( 1) C 1 - C 2 /136. RY*( 1) C 6 1.35 2.01 0.047 1. BD ( 1) C 1 - C 2 /137. RY*( 2) C 6 0.65 1.90 0.031 1. BD ( 1) C 1 - C 2 /184. RY*( 2) N 12 0.81 1.52 0.031 1. BD ( 1) C 1 - C 2 /216. BD*( 1) C 1 - C 6 3.85 1.26 0.062 1. BD ( 1) C 1 - C 2 /218. BD*( 1) C 1 - N 12 1.20 1.12 0.033 1. BD ( 1) C 1 - C 2 /219. BD*( 1) C 2 - C 3 3.04 1.28 0.056 1. BD ( 1) C 1 - C 2 /221. BD*( 1) C 2 - H 11 0.93 1.12 0.029 1. BD ( 1) C 1 - C 2 /223. BD*( 1) C 3 - H 10 2.14 1.13 0.044 1. BD ( 1) C 1 - C 2 /229. BD*( 1) C 6 - H 7 2.35 1.12 0.046 1. BD ( 1) C 1 - C 2 /230. BD*( 1) N 12 - H 13 1.73 1.11 0.039 2. BD ( 1) C 1 - C 6 / 48. RY*( 1) C 2 1.35 2.01 0.047 2. BD ( 1) C 1 - C 6 / 49. RY*( 2) C 2 0.65 1.90 0.031 2. BD ( 1) C 1 - C 6 /114. RY*( 1) C 5 1.48 1.96 0.048 2. BD ( 1) C 1 - C 6 /115. RY*( 2) C 5 1.36 2.00 0.047 2. BD ( 1) C 1 - C 6 /184. RY*( 2) N 12 0.81 1.52 0.031 2. BD ( 1) C 1 - C 6 /215. BD*( 1) C 1 - C 2 3.85 1.26 0.062 2. BD ( 1) C 1 - C 6 /218. BD*( 1) C 1 - N 12 1.20 1.12 0.033 2. BD ( 1) C 1 - C 6 /221. BD*( 1) C 2 - H 11 2.35 1.12 0.046 2. BD ( 1) C 1 - C 6 /227. BD*( 1) C 5 - C 6 3.05 1.28 0.056 2. BD ( 1) C 1 - C 6 /228. BD*( 1) C 5 - H 8 2.14 1.13 0.044 2. BD ( 1) C 1 - C 6 /229. BD*( 1) C 6 - H 7 0.93 1.12 0.029 2. BD ( 1) C 1 - C 6 /231. BD*( 1) N 12 - H 14 1.73 1.11 0.039 3. BD ( 2) C 1 - C 6 /183. RY*( 1) N 12 1.42 0.83 0.034 3. BD ( 2) C 1 - C 6 /220. BD*( 2) C 2 - C 3 16.86 0.28 0.062 3. BD ( 2) C 1 - C 6 /225. BD*( 2) C 4 - C 5 24.11 0.29 0.074 3. BD ( 2) C 1 - C 6 /231. BD*( 1) N 12 - H 14 0.65 0.66 0.020 4. BD ( 1) C 1 - N 12 / 48. RY*( 1) C 2 0.66 2.12 0.033 4. BD ( 1) C 1 - N 12 /136. RY*( 1) C 6 0.66 2.12 0.033 4. BD ( 1) C 1 - N 12 /215. BD*( 1) C 1 - C 2 1.44 1.36 0.040 4. BD ( 1) C 1 - N 12 /216. BD*( 1) C 1 - C 6 1.44 1.36 0.040 4. BD ( 1) C 1 - N 12 /219. BD*( 1) C 2 - C 3 1.44 1.38 0.040 4. BD ( 1) C 1 - N 12 /227. BD*( 1) C 5 - C 6 1.44 1.38 0.040 5. BD ( 1) C 2 - C 3 / 26. RY*( 1) C 1 0.84 1.93 0.036 5. BD ( 1) C 2 - C 3 / 27. RY*( 2) C 1 1.84 2.01 0.054 5. BD ( 1) C 2 - C 3 / 92. RY*( 1) C 4 1.29 2.00 0.046 5. BD ( 1) C 2 - C 3 / 93. RY*( 2) C 4 1.33 2.05 0.047 5. BD ( 1) C 2 - C 3 /215. BD*( 1) C 1 - C 2 3.21 1.26 0.057 5. BD ( 1) C 2 - C 3 /218. BD*( 1) C 1 - N 12 4.06 1.12 0.060 5. BD ( 1) C 2 - C 3 /221. BD*( 1) C 2 - H 11 1.25 1.12 0.034 5. BD ( 1) C 2 - C 3 /222. BD*( 1) C 3 - C 4 2.82 1.28 0.054 5. BD ( 1) C 2 - C 3 /223. BD*( 1) C 3 - H 10 0.91 1.13 0.029 5. BD ( 1) C 2 - C 3 /226. BD*( 1) C 4 - H 9 2.45 1.14 0.047 6. BD ( 2) C 2 - C 3 / 94. RY*( 3) C 4 1.22 0.68 0.028 6. BD ( 2) C 2 - C 3 /217. BD*( 2) C 1 - C 6 22.20 0.28 0.072 6. BD ( 2) C 2 - C 3 /225. BD*( 2) C 4 - C 5 16.49 0.28 0.062 7. BD ( 1) C 2 - H 11 / 26. RY*( 1) C 1 1.43 1.75 0.045 7. BD ( 1) C 2 - H 11 / 30. RY*( 5) C 1 0.60 3.24 0.039 7. BD ( 1) C 2 - H 11 / 70. RY*( 1) C 3 1.30 1.78 0.043 7. BD ( 1) C 2 - H 11 /215. BD*( 1) C 1 - C 2 0.56 1.08 0.022 7. BD ( 1) C 2 - H 11 /216. BD*( 1) C 1 - C 6 4.16 1.08 0.060 7. BD ( 1) C 2 - H 11 /218. BD*( 1) C 1 - N 12 0.57 0.94 0.021 7. BD ( 1) C 2 - H 11 /219. BD*( 1) C 2 - C 3 0.83 1.10 0.027 7. BD ( 1) C 2 - H 11 /222. BD*( 1) C 3 - C 4 3.76 1.10 0.057 8. BD ( 1) C 3 - C 4 / 48. RY*( 1) C 2 0.93 2.01 0.039 8. BD ( 1) C 3 - C 4 / 49. RY*( 2) C 2 1.73 1.89 0.051 8. BD ( 1) C 3 - C 4 /114. RY*( 1) C 5 1.29 1.95 0.045 8. BD ( 1) C 3 - C 4 /115. RY*( 2) C 5 1.34 1.99 0.046 8. BD ( 1) C 3 - C 4 /219. BD*( 1) C 2 - C 3 2.85 1.27 0.054 8. BD ( 1) C 3 - C 4 /221. BD*( 1) C 2 - H 11 2.62 1.12 0.048 8. BD ( 1) C 3 - C 4 /223. BD*( 1) C 3 - H 10 0.99 1.13 0.030 8. BD ( 1) C 3 - C 4 /224. BD*( 1) C 4 - C 5 2.81 1.27 0.053 8. BD ( 1) C 3 - C 4 /226. BD*( 1) C 4 - H 9 1.05 1.13 0.031 8. BD ( 1) C 3 - C 4 /228. BD*( 1) C 5 - H 8 2.63 1.13 0.049 9. BD ( 1) C 3 - H 10 / 48. RY*( 1) C 2 1.64 1.83 0.049 9. BD ( 1) C 3 - H 10 / 92. RY*( 1) C 4 1.55 1.82 0.047 9. BD ( 1) C 3 - H 10 /178. RY*( 1) H 11 0.51 1.68 0.026 9. BD ( 1) C 3 - H 10 /215. BD*( 1) C 1 - C 2 3.87 1.07 0.058 9. BD ( 1) C 3 - H 10 /219. BD*( 1) C 2 - C 3 0.59 1.09 0.023 9. BD ( 1) C 3 - H 10 /222. BD*( 1) C 3 - C 4 0.57 1.09 0.022 9. BD ( 1) C 3 - H 10 /224. BD*( 1) C 4 - C 5 3.71 1.09 0.057 10. BD ( 1) C 4 - C 5 / 70. RY*( 1) C 3 1.29 1.95 0.045 10. BD ( 1) C 4 - C 5 / 71. RY*( 2) C 3 1.34 1.99 0.046 10. BD ( 1) C 4 - C 5 /136. RY*( 1) C 6 0.93 2.01 0.039 10. BD ( 1) C 4 - C 5 /137. RY*( 2) C 6 1.73 1.89 0.051 10. BD ( 1) C 4 - C 5 /222. BD*( 1) C 3 - C 4 2.81 1.27 0.053 10. BD ( 1) C 4 - C 5 /223. BD*( 1) C 3 - H 10 2.63 1.13 0.049 10. BD ( 1) C 4 - C 5 /226. BD*( 1) C 4 - H 9 1.05 1.13 0.031 10. BD ( 1) C 4 - C 5 /227. BD*( 1) C 5 - C 6 2.85 1.27 0.054 10. BD ( 1) C 4 - C 5 /228. BD*( 1) C 5 - H 8 0.99 1.13 0.030 10. BD ( 1) C 4 - C 5 /229. BD*( 1) C 6 - H 7 2.62 1.12 0.048 11. BD ( 2) C 4 - C 5 / 72. RY*( 3) C 3 1.35 0.72 0.031 11. BD ( 2) C 4 - C 5 /139. RY*( 4) C 6 0.70 0.93 0.025 11. BD ( 2) C 4 - C 5 /217. BD*( 2) C 1 - C 6 17.35 0.27 0.063 11. BD ( 2) C 4 - C 5 /220. BD*( 2) C 2 - C 3 23.18 0.28 0.072 12. BD ( 1) C 4 - H 9 / 70. RY*( 1) C 3 1.51 1.77 0.046 12. BD ( 1) C 4 - H 9 /114. RY*( 1) C 5 1.51 1.77 0.046 12. BD ( 1) C 4 - H 9 /219. BD*( 1) C 2 - C 3 3.79 1.09 0.057 12. BD ( 1) C 4 - H 9 /222. BD*( 1) C 3 - C 4 0.68 1.09 0.024 12. BD ( 1) C 4 - H 9 /224. BD*( 1) C 4 - C 5 0.68 1.09 0.024 12. BD ( 1) C 4 - H 9 /227. BD*( 1) C 5 - C 6 3.79 1.09 0.057 13. BD ( 1) C 5 - C 6 / 26. RY*( 1) C 1 0.83 1.93 0.036 13. BD ( 1) C 5 - C 6 / 27. RY*( 2) C 1 1.85 2.01 0.055 13. BD ( 1) C 5 - C 6 / 92. RY*( 1) C 4 1.29 2.00 0.046 13. BD ( 1) C 5 - C 6 / 93. RY*( 2) C 4 1.33 2.05 0.047 13. BD ( 1) C 5 - C 6 /216. BD*( 1) C 1 - C 6 3.21 1.26 0.057 13. BD ( 1) C 5 - C 6 /218. BD*( 1) C 1 - N 12 4.06 1.12 0.060 13. BD ( 1) C 5 - C 6 /224. BD*( 1) C 4 - C 5 2.82 1.28 0.054 13. BD ( 1) C 5 - C 6 /226. BD*( 1) C 4 - H 9 2.45 1.14 0.047 13. BD ( 1) C 5 - C 6 /228. BD*( 1) C 5 - H 8 0.91 1.13 0.029 13. BD ( 1) C 5 - C 6 /229. BD*( 1) C 6 - H 7 1.25 1.12 0.034 14. BD ( 1) C 5 - H 8 / 92. RY*( 1) C 4 1.55 1.82 0.047 14. BD ( 1) C 5 - H 8 /136. RY*( 1) C 6 1.64 1.83 0.049 14. BD ( 1) C 5 - H 8 /158. RY*( 1) H 7 0.51 1.68 0.026 14. BD ( 1) C 5 - H 8 /216. BD*( 1) C 1 - C 6 3.87 1.07 0.058 14. BD ( 1) C 5 - H 8 /222. BD*( 1) C 3 - C 4 3.71 1.09 0.057 14. BD ( 1) C 5 - H 8 /224. BD*( 1) C 4 - C 5 0.57 1.09 0.022 14. BD ( 1) C 5 - H 8 /227. BD*( 1) C 5 - C 6 0.59 1.09 0.023 15. BD ( 1) C 6 - H 7 / 26. RY*( 1) C 1 1.43 1.75 0.045 15. BD ( 1) C 6 - H 7 / 30. RY*( 5) C 1 0.58 3.24 0.039 15. BD ( 1) C 6 - H 7 /114. RY*( 1) C 5 1.30 1.78 0.043 15. BD ( 1) C 6 - H 7 /215. BD*( 1) C 1 - C 2 4.16 1.08 0.060 15. BD ( 1) C 6 - H 7 /216. BD*( 1) C 1 - C 6 0.56 1.08 0.022 15. BD ( 1) C 6 - H 7 /218. BD*( 1) C 1 - N 12 0.57 0.94 0.021 15. BD ( 1) C 6 - H 7 /224. BD*( 1) C 4 - C 5 3.76 1.10 0.057 15. BD ( 1) C 6 - H 7 /227. BD*( 1) C 5 - C 6 0.83 1.10 0.027 16. BD ( 1) N 12 - H 13 / 26. RY*( 1) C 1 0.67 1.88 0.032 16. BD ( 1) N 12 - H 13 / 27. RY*( 2) C 1 1.09 1.96 0.041 16. BD ( 1) N 12 - H 13 / 28. RY*( 3) C 1 0.58 2.15 0.032 16. BD ( 1) N 12 - H 13 /215. BD*( 1) C 1 - C 2 3.96 1.21 0.062 17. BD ( 1) N 12 - H 14 / 26. RY*( 1) C 1 0.66 1.88 0.031 17. BD ( 1) N 12 - H 14 / 27. RY*( 2) C 1 1.10 1.96 0.041 17. BD ( 1) N 12 - H 14 / 28. RY*( 3) C 1 0.57 2.15 0.031 17. BD ( 1) N 12 - H 14 /216. BD*( 1) C 1 - C 6 3.95 1.21 0.062 17. BD ( 1) N 12 - H 14 /217. BD*( 2) C 1 - C 6 0.54 0.68 0.019 18. CR ( 1) C 1 / 49. RY*( 2) C 2 1.56 11.28 0.119 18. CR ( 1) C 1 /137. RY*( 2) C 6 1.56 11.28 0.119 18. CR ( 1) C 1 /215. BD*( 1) C 1 - C 2 0.59 10.64 0.071 18. CR ( 1) C 1 /216. BD*( 1) C 1 - C 6 0.59 10.64 0.071 18. CR ( 1) C 1 /219. BD*( 1) C 2 - C 3 0.65 10.66 0.074 18. CR ( 1) C 1 /227. BD*( 1) C 5 - C 6 0.65 10.66 0.074 19. CR ( 1) C 2 / 26. RY*( 1) C 1 0.52 11.26 0.068 19. CR ( 1) C 2 / 27. RY*( 2) C 1 1.84 11.33 0.129 19. CR ( 1) C 2 / 71. RY*( 2) C 3 1.69 11.32 0.124 19. CR ( 1) C 2 /216. BD*( 1) C 1 - C 6 0.83 10.59 0.084 19. CR ( 1) C 2 /218. BD*( 1) C 1 - N 12 0.74 10.45 0.079 19. CR ( 1) C 2 /222. BD*( 1) C 3 - C 4 0.77 10.60 0.081 20. CR ( 1) C 3 / 49. RY*( 2) C 2 0.99 11.23 0.094 20. CR ( 1) C 3 / 93. RY*( 2) C 4 1.48 11.38 0.116 20. CR ( 1) C 3 /215. BD*( 1) C 1 - C 2 0.72 10.59 0.078 20. CR ( 1) C 3 /224. BD*( 1) C 4 - C 5 0.68 10.61 0.076 21. CR ( 1) C 4 / 71. RY*( 2) C 3 1.36 11.32 0.111 21. CR ( 1) C 4 /115. RY*( 2) C 5 1.36 11.32 0.111 21. CR ( 1) C 4 /219. BD*( 1) C 2 - C 3 0.74 10.60 0.079 21. CR ( 1) C 4 /227. BD*( 1) C 5 - C 6 0.74 10.60 0.079 22. CR ( 1) C 5 / 93. RY*( 2) C 4 1.48 11.38 0.116 22. CR ( 1) C 5 /137. RY*( 2) C 6 0.99 11.23 0.094 22. CR ( 1) C 5 /216. BD*( 1) C 1 - C 6 0.72 10.59 0.078 22. CR ( 1) C 5 /222. BD*( 1) C 3 - C 4 0.68 10.61 0.076 23. CR ( 1) C 6 / 26. RY*( 1) C 1 0.53 11.26 0.069 23. CR ( 1) C 6 / 27. RY*( 2) C 1 1.83 11.33 0.129 23. CR ( 1) C 6 /115. RY*( 2) C 5 1.69 11.32 0.124 23. CR ( 1) C 6 /215. BD*( 1) C 1 - C 2 0.83 10.59 0.084 23. CR ( 1) C 6 /218. BD*( 1) C 1 - N 12 0.74 10.45 0.079 23. CR ( 1) C 6 /224. BD*( 1) C 4 - C 5 0.77 10.60 0.081 24. CR ( 1) N 12 / 26. RY*( 1) C 1 2.27 15.39 0.167 24. CR ( 1) N 12 /215. BD*( 1) C 1 - C 2 0.51 14.71 0.078 24. CR ( 1) N 12 /216. BD*( 1) C 1 - C 6 0.51 14.71 0.078 25. LP ( 1) N 12 / 29. RY*( 4) C 1 1.06 2.57 0.048 25. LP ( 1) N 12 / 33. RY*( 8) C 1 0.67 1.31 0.028 25. LP ( 1) N 12 /206. RY*( 2) H 13 0.68 2.19 0.036 25. LP ( 1) N 12 /211. RY*( 2) H 14 0.68 2.19 0.036 25. LP ( 1) N 12 /217. BD*( 2) C 1 - C 6 24.83 0.33 0.087 217. BD*( 2) C 1 - C 6 /139. RY*( 4) C 6 1.44 0.65 0.061 217. BD*( 2) C 1 - C 6 /183. RY*( 1) N 12 1.08 0.55 0.048 220. BD*( 2) C 2 - C 3 / 50. RY*( 3) C 2 0.53 1.14 0.053 220. BD*( 2) C 2 - C 3 / 51. RY*( 4) C 2 0.71 0.87 0.053 220. BD*( 2) C 2 - C 3 / 72. RY*( 3) C 3 1.77 0.45 0.060 225. BD*( 2) C 4 - C 5 / 94. RY*( 3) C 4 2.84 0.40 0.070 225. BD*( 2) C 4 - C 5 /112. RY*( 21) C 4 0.60 0.39 0.032 225. BD*( 2) C 4 - C 5 /116. RY*( 3) C 5 2.27 0.60 0.077 225. BD*( 2) C 4 - C 5 /127. RY*( 14) C 5 0.73 0.46 0.038 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H7N) 1. BD ( 1) C 1 - C 2 1.97246 -0.69213 216(g),219(g),229(v),223(v) 230(v),70(v),71(v),136(v) 218(g),221(g),184(v),137(v) 2. BD ( 1) C 1 - C 6 1.97246 -0.69213 215(g),227(g),221(v),228(v) 231(v),114(v),115(v),48(v) 218(g),229(g),184(v),49(v) 3. BD ( 2) C 1 - C 6 1.63581 -0.24701 225(v),220(v),183(v),231(v) 4. BD ( 1) C 1 - N 12 1.99161 -0.79875 216(g),215(g),227(v),219(v) 136(v),48(v) 5. BD ( 1) C 2 - C 3 1.97684 -0.69250 218(v),215(g),222(g),226(v) 27(v),93(v),92(v),221(g) 223(g),26(v) 6. BD ( 2) C 2 - C 3 1.70741 -0.24665 217(v),225(v),94(v) 7. BD ( 1) C 2 - H 11 1.97856 -0.51240 216(v),222(v),26(v),70(v) 219(g),30(v),218(v),215(g) 8. BD ( 1) C 3 - C 4 1.97828 -0.68734 219(g),224(g),228(v),221(v) 49(v),115(v),114(v),226(g) 223(g),48(v) 9. BD ( 1) C 3 - H 10 1.97897 -0.50843 215(v),224(v),48(v),92(v) 219(g),222(g),178(r) 10. BD ( 1) C 4 - C 5 1.97828 -0.68734 227(g),222(g),223(v),229(v) 137(v),71(v),70(v),226(g) 228(g),136(v) 11. BD ( 2) C 4 - C 5 1.67575 -0.24164 220(v),217(v),72(v),139(v) 12. BD ( 1) C 4 - H 9 1.97932 -0.50559 219(v),227(v),70(v),114(v) 222(g),224(g) 13. BD ( 1) C 5 - C 6 1.97684 -0.69250 218(v),216(g),224(g),226(v) 27(v),93(v),92(v),229(g) 228(g),26(v) 14. BD ( 1) C 5 - H 8 1.97897 -0.50843 216(v),222(v),136(v),92(v) 227(g),224(g),158(r) 15. BD ( 1) C 6 - H 7 1.97854 -0.51240 215(v),224(v),26(v),114(v) 227(g),30(v),218(v),216(g) 16. BD ( 1) N 12 - H 13 1.98747 -0.64334 215(v),27(v),26(v),28(v) 217(v) 17. BD ( 1) N 12 - H 14 1.98747 -0.64334 216(v),27(v),217(v),26(v) 28(v) 18. CR ( 1) C 1 1.99899 -10.07219 137(v),49(v),219(v),227(v) 215(g),216(g) 19. CR ( 1) C 2 1.99904 -10.01970 27(v),71(v),216(v),222(v) 218(v),26(v) 20. CR ( 1) C 3 1.99916 -10.02393 93(v),49(v),215(v),224(v) 21. CR ( 1) C 4 1.99914 -10.01524 115(v),71(v),219(v),227(v) 22. CR ( 1) C 5 1.99916 -10.02393 93(v),137(v),216(v),222(v) 23. CR ( 1) C 6 1.99904 -10.01970 27(v),115(v),215(v),224(v) 218(v),26(v) 24. CR ( 1) N 12 1.99942 -14.14957 26(v),216(v),215(v) 25. LP ( 1) N 12 1.85914 -0.30230 217(v),29(v),206(v),211(v) 33(v) 26. RY*( 1) C 1 0.00512 1.23649 27. RY*( 2) C 1 0.00442 1.31265 28. RY*( 3) C 1 0.00163 1.50218 29. RY*( 4) C 1 0.00111 2.26929 30. RY*( 5) C 1 0.00102 2.73179 31. RY*( 6) C 1 0.00075 1.96372 32. RY*( 7) C 1 0.00046 2.92090 33. RY*( 8) C 1 0.00039 1.01221 34. RY*( 9) C 1 0.00015 1.61347 35. RY*( 10) C 1 0.00013 2.18009 36. RY*( 11) C 1 0.00009 5.98955 37. RY*( 12) C 1 0.00005 2.59588 38. RY*( 13) C 1 0.00005 3.01263 39. RY*( 14) C 1 0.00003 3.10697 40. RY*( 15) C 1 0.00000 2.37770 41. RY*( 16) C 1 0.00000 1.66954 42. RY*( 17) C 1 0.00000 2.76587 43. RY*( 18) C 1 0.00001 1.32727 44. RY*( 19) C 1 0.00000 15.20763 45. RY*( 20) C 1 0.00000 3.29882 46. RY*( 21) C 1 0.00000 0.70283 47. RY*( 22) C 1 0.00000 1.82796 48. RY*( 1) C 2 0.00581 1.31964 49. RY*( 2) C 2 0.00233 1.20383 50. RY*( 3) C 2 0.00108 1.17399 51. RY*( 4) C 2 0.00102 0.90486 52. RY*( 5) C 2 0.00041 1.70166 53. RY*( 6) C 2 0.00037 2.15647 54. RY*( 7) C 2 0.00028 1.66103 55. RY*( 8) C 2 0.00014 2.03138 56. RY*( 9) C 2 0.00015 1.70535 57. RY*( 10) C 2 0.00006 2.93427 58. RY*( 11) C 2 0.00004 1.90863 59. RY*( 12) C 2 0.00003 2.22270 60. RY*( 13) C 2 0.00003 2.71160 61. RY*( 14) C 2 0.00002 2.93899 62. RY*( 15) C 2 0.00000 2.31302 63. RY*( 16) C 2 0.00000 2.91925 64. RY*( 17) C 2 0.00000 0.52200 65. RY*( 18) C 2 0.00000 2.84083 66. RY*( 19) C 2 0.00000 19.07849 67. RY*( 20) C 2 0.00000 3.19138 68. RY*( 21) C 2 0.00001 3.10118 69. RY*( 22) C 2 0.00000 1.95288 70. RY*( 1) C 3 0.00655 1.26316 71. RY*( 2) C 3 0.00231 1.30353 72. RY*( 3) C 3 0.00078 0.48283 73. RY*( 4) C 3 0.00068 1.62828 74. RY*( 5) C 3 0.00057 2.00648 75. RY*( 6) C 3 0.00051 2.54522 76. RY*( 7) C 3 0.00022 2.55643 77. RY*( 8) C 3 0.00012 1.86820 78. RY*( 9) C 3 0.00007 1.41115 79. RY*( 10) C 3 0.00005 1.41273 80. RY*( 11) C 3 0.00004 2.56138 81. RY*( 12) C 3 0.00004 2.60002 82. RY*( 13) C 3 0.00000 2.14680 83. RY*( 14) C 3 0.00000 0.49953 84. RY*( 15) C 3 0.00000 1.66466 85. RY*( 16) C 3 0.00000 2.92055 86. RY*( 17) C 3 0.00001 2.77194 87. RY*( 18) C 3 0.00000 2.81013 88. RY*( 19) C 3 0.00000 19.92120 89. RY*( 20) C 3 0.00000 3.30068 90. RY*( 21) C 3 0.00001 1.84408 91. RY*( 22) C 3 0.00001 2.59135 92. RY*( 1) C 4 0.00643 1.30923 93. RY*( 2) C 4 0.00219 1.36051 94. RY*( 3) C 4 0.00159 0.43407 95. RY*( 4) C 4 0.00071 1.35477 96. RY*( 5) C 4 0.00064 1.74635 97. RY*( 6) C 4 0.00033 3.16089 98. RY*( 7) C 4 0.00020 1.78829 99. RY*( 8) C 4 0.00012 1.39685 100. RY*( 9) C 4 0.00005 4.02619 101. RY*( 10) C 4 0.00006 2.59708 102. RY*( 11) C 4 0.00003 2.06269 103. RY*( 12) C 4 0.00001 3.06154 104. RY*( 13) C 4 0.00000 1.29320 105. RY*( 14) C 4 0.00000 2.95861 106. RY*( 15) C 4 0.00000 1.34931 107. RY*( 16) C 4 0.00000 2.55635 108. RY*( 17) C 4 0.00001 1.87350 109. RY*( 18) C 4 0.00000 2.79758 110. RY*( 19) C 4 0.00000 18.37901 111. RY*( 20) C 4 0.00000 3.43621 112. RY*( 21) C 4 0.00000 0.43263 113. RY*( 22) C 4 0.00000 2.74582 114. RY*( 1) C 5 0.00655 1.26315 115. RY*( 2) C 5 0.00231 1.30360 116. RY*( 3) C 5 0.00082 0.63344 117. RY*( 4) C 5 0.00068 1.63978 118. RY*( 5) C 5 0.00057 1.89064 119. RY*( 6) C 5 0.00050 2.49146 120. RY*( 7) C 5 0.00022 2.55700 121. RY*( 8) C 5 0.00012 1.86813 122. RY*( 9) C 5 0.00007 1.41806 123. RY*( 10) C 5 0.00005 1.41272 124. RY*( 11) C 5 0.00004 2.56145 125. RY*( 12) C 5 0.00004 2.59984 126. RY*( 13) C 5 0.00000 2.14658 127. RY*( 14) C 5 0.00000 0.49877 128. RY*( 15) C 5 0.00000 1.65764 129. RY*( 16) C 5 0.00000 2.92905 130. RY*( 17) C 5 0.00001 2.77116 131. RY*( 18) C 5 0.00000 2.80979 132. RY*( 19) C 5 0.00000 19.90711 133. RY*( 20) C 5 0.00000 3.30088 134. RY*( 21) C 5 0.00001 1.86306 135. RY*( 22) C 5 0.00001 2.58674 136. RY*( 1) C 6 0.00582 1.31959 137. RY*( 2) C 6 0.00232 1.20428 138. RY*( 3) C 6 0.00106 1.37440 139. RY*( 4) C 6 0.00102 0.68733 140. RY*( 5) C 6 0.00041 1.74423 141. RY*( 6) C 6 0.00036 2.29799 142. RY*( 7) C 6 0.00030 1.46566 143. RY*( 8) C 6 0.00015 1.58609 144. RY*( 9) C 6 0.00014 2.17207 145. RY*( 10) C 6 0.00006 2.94103 146. RY*( 11) C 6 0.00003 2.18216 147. RY*( 12) C 6 0.00003 3.28255 148. RY*( 13) C 6 0.00003 2.63034 149. RY*( 14) C 6 0.00003 1.68678 150. RY*( 15) C 6 0.00000 2.84230 151. RY*( 16) C 6 0.00000 2.89835 152. RY*( 17) C 6 0.00000 19.15435 153. RY*( 18) C 6 0.00000 2.95610 154. RY*( 19) C 6 0.00000 0.51234 155. RY*( 20) C 6 0.00000 3.13736 156. RY*( 21) C 6 0.00000 1.94063 157. RY*( 22) C 6 0.00000 2.47772 158. RY*( 1) H 7 0.00084 1.17302 159. RY*( 2) H 7 0.00023 1.94842 160. RY*( 3) H 7 0.00016 2.17312 161. RY*( 4) H 7 0.00004 2.58447 162. RY*( 5) H 7 0.00005 2.58266 163. RY*( 1) H 8 0.00057 1.12048 164. RY*( 2) H 8 0.00020 1.92269 165. RY*( 3) H 8 0.00016 2.16517 166. RY*( 4) H 8 0.00005 2.59451 167. RY*( 5) H 8 0.00004 2.64302 168. RY*( 1) H 9 0.00051 1.16530 169. RY*( 2) H 9 0.00022 1.93186 170. RY*( 3) H 9 0.00015 2.12665 171. RY*( 4) H 9 0.00005 2.55439 172. RY*( 5) H 9 0.00003 2.66936 173. RY*( 1) H 10 0.00057 1.12048 174. RY*( 2) H 10 0.00020 1.92269 175. RY*( 3) H 10 0.00016 2.16517 176. RY*( 4) H 10 0.00005 2.59451 177. RY*( 5) H 10 0.00004 2.64302 178. RY*( 1) H 11 0.00084 1.17302 179. RY*( 2) H 11 0.00023 1.94842 180. RY*( 3) H 11 0.00016 2.17312 181. RY*( 4) H 11 0.00004 2.58447 182. RY*( 5) H 11 0.00005 2.58266 183. RY*( 1) N 12 0.00285 0.58017 184. RY*( 2) N 12 0.00234 0.82651 185. RY*( 3) N 12 0.00034 1.63899 186. RY*( 4) N 12 0.00029 1.45164 187. RY*( 5) N 12 0.00020 1.16287 188. RY*( 6) N 12 0.00007 2.57618 189. RY*( 7) N 12 0.00007 1.62405 190. RY*( 8) N 12 0.00005 1.30847 191. RY*( 9) N 12 0.00001 0.95271 192. RY*( 10) N 12 0.00000 0.63681 193. RY*( 11) N 12 0.00001 0.87556 194. RY*( 12) N 12 0.00000 4.51581 195. RY*( 13) N 12 0.00000 1.28324 196. RY*( 14) N 12 0.00000 4.79336 197. RY*( 15) N 12 0.00000 3.85468 198. RY*( 16) N 12 0.00000 4.91172 199. RY*( 17) N 12 0.00000 1.29834 200. RY*( 18) N 12 0.00000 4.76661 201. RY*( 19) N 12 0.00000 35.12167 202. RY*( 20) N 12 0.00000 4.87444 203. RY*( 21) N 12 0.00000 2.47291 204. RY*( 22) N 12 0.00000 4.94497 205. RY*( 1) H 13 0.00079 1.19148 206. RY*( 2) H 13 0.00048 1.88425 207. RY*( 3) H 13 0.00021 2.07568 208. RY*( 4) H 13 0.00011 2.16190 209. RY*( 5) H 13 0.00002 2.59088 210. RY*( 1) H 14 0.00079 1.19148 211. RY*( 2) H 14 0.00048 1.88425 212. RY*( 3) H 14 0.00021 2.07568 213. RY*( 4) H 14 0.00011 2.16190 214. RY*( 5) H 14 0.00002 2.59088 215. BD*( 1) C 1 - C 2 0.02376 0.56541 216. BD*( 1) C 1 - C 6 0.02377 0.56541 217. BD*( 2) C 1 - C 6 0.40130 0.03239 220(v),225(v),139(g),183(v) 218. BD*( 1) C 1 - N 12 0.01966 0.42586 219. BD*( 1) C 2 - C 3 0.01420 0.58458 220. BD*( 2) C 2 - C 3 0.34781 0.03589 225(v),217(v),72(g),51(g) 50(g) 221. BD*( 1) C 2 - H 11 0.01396 0.42781 222. BD*( 1) C 3 - C 4 0.01615 0.58265 223. BD*( 1) C 3 - H 10 0.01362 0.44146 224. BD*( 1) C 4 - C 5 0.01615 0.58265 225. BD*( 2) C 4 - C 5 0.36049 0.03834 220(v),217(v),94(g),116(g) 127(g),112(g) 226. BD*( 1) C 4 - H 9 0.01392 0.44541 227. BD*( 1) C 5 - C 6 0.01420 0.58458 228. BD*( 1) C 5 - H 8 0.01362 0.44146 229. BD*( 1) C 6 - H 7 0.01396 0.42781 230. BD*( 1) N 12 - H 13 0.00743 0.41469 231. BD*( 1) N 12 - H 14 0.00743 0.41469 ------------------------------- Total Lewis 48.58813 ( 97.1763%) Valence non-Lewis 1.32144 ( 2.6429%) Rydberg non-Lewis 0.09043 ( 0.1809%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C6H7N1\ESSELMAN\12-May-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connec tivity\\C6H7N aniline Cs\\0,1\C\C,1,1.399775326\C,2,1.388587107,1,120. 4901904\C,3,1.391769302,2,120.75533,1,-0.05877476,0\C,4,1.391769302,3, 118.9043529,2,-0.00725747,0\C,1,1.399775326,2,118.6044908,3,0.12235445 ,0\H,6,1.085004511,1,119.5063782,2,179.6072904,0\H,5,1.083991746,6,119 .2433099,1,-179.895981,0\H,4,1.082696335,5,120.5478158,6,-179.9476306, 0\H,3,1.083991746,4,120.0013446,5,-179.9616716,0\H,2,1.085004511,1,119 .5063782,6,-179.6072904,0\N,1,1.399301845,2,120.6636094,3,177.1370108, 0\H,12,1.009787042,1,115.0094242,2,157.3349783,0\H,12,1.009787042,1,11 5.0094242,2,25.71209267,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-287 .6948885\RMSD=5.168e-09\Dipole=-0.4172592,0.3873714,-0.2482189\Quadrup ole=2.8994275,-5.3233108,2.4238833,-2.0938622,0.4415553,-1.2336427\PG= CS [SG(C2H1N1),X(C4H6)]\\@ The archive entry for this job was punched. ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 16.4 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 11:06:58 2026.