Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611660/Gau-11562.inp" -scrdir="/scratch/webmo-13362/611660/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11563. 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 31-May-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #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; ------------------------ 4-Aminopyridine accurate ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 N 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 5 B7 4 A6 3 D5 0 H 3 B8 2 A7 1 D6 0 H 2 B9 1 A8 6 D7 0 N 1 B10 2 A9 3 D8 0 H 11 B11 1 A10 2 D9 0 H 11 B12 1 A11 2 D10 0 Variables: B1 1.39989 B2 1.38584 B3 1.33644 B4 1.33644 B5 1.38584 B6 1.08434 B7 1.08621 B8 1.08621 B9 1.08434 B10 1.38392 B11 1.00852 B12 1.00852 A1 119.06068 A2 124.41284 A3 116.09053 A4 124.41284 A5 120.20516 A6 116.08221 A7 119.5049 A8 120.73394 A9 121.49231 A10 116.64103 A11 116.64103 D1 0.02814 D2 0.04199 D3 -0.04199 D4 179.80036 D5 -179.96176 D6 -179.88907 D7 179.73128 D8 -177.48524 D9 -22.17638 D10 -160.55293 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 1.399886 3 6 0 1.211367 0.000000 2.073036 4 7 0 2.407115 0.000542 1.476169 5 6 0 2.396946 0.001992 0.139771 6 6 0 1.247724 0.002097 -0.634715 7 1 0 1.319047 0.006588 -1.716695 8 1 0 3.368878 0.001781 -0.345202 9 1 0 1.219790 -0.001830 3.159211 10 1 0 -0.932038 0.002805 1.954039 11 7 0 -1.178946 0.051778 -0.722938 12 1 0 -2.014762 -0.252101 -0.247359 13 1 0 -1.133746 -0.250620 -1.683988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399886 0.000000 3 C 2.401019 1.385836 0.000000 4 N 2.823699 2.408323 1.336437 0.000000 5 C 2.401019 2.707997 2.267844 1.336437 0.000000 6 C 1.399886 2.386718 2.707997 2.408323 1.385836 7 H 2.164941 3.384229 3.791267 3.373174 2.146707 8 H 3.386518 3.794031 3.240791 2.059703 1.086209 9 H 3.386518 2.140821 1.086209 2.059703 3.240791 10 H 2.164941 1.084337 2.146707 3.373174 3.791267 11 N 1.383920 2.428781 3.678825 4.206962 3.678825 12 H 2.045485 2.614620 3.981922 4.752617 4.435944 13 H 2.045485 3.295220 4.435944 4.752617 3.981922 6 7 8 9 10 6 C 0.000000 7 H 1.084337 0.000000 8 H 2.140821 2.466337 0.000000 9 H 3.794031 4.876923 4.110900 0.000000 10 H 3.384229 4.306006 4.876923 2.466337 0.000000 11 N 2.428781 2.688786 4.563758 4.563758 2.688786 12 H 3.295220 3.652418 5.390511 4.704219 2.466460 13 H 2.614620 2.466460 4.704219 5.390511 3.652418 11 12 13 11 N 0.000000 12 H 1.008516 0.000000 13 H 1.008516 1.685258 0.000000 Stoichiometry C5H6N2 Framework group CS[SG(CN2),X(C4H6)] Deg. of freedom 18 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 0.002017 0.928140 -0.000000 2 6 0 0.003093 0.196310 1.193359 3 6 0 0.003093 -1.188251 1.133922 4 7 0 0.002665 -1.895559 0.000000 5 6 0 0.003093 -1.188251 -1.133922 6 6 0 0.003093 0.196310 -1.193359 7 1 0 0.006722 0.701144 -2.153003 8 1 0 0.002094 -1.763259 -2.055450 9 1 0 0.002094 -1.763259 2.055450 10 1 0 0.006722 0.701144 2.153003 11 7 0 0.053743 2.311093 -0.000000 12 1 0 -0.249413 2.774966 0.842629 13 1 0 -0.249413 2.774966 -0.842629 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9814209 2.6175015 1.8228889 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 0.6293480000D+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 **** 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 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 139 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 129 symmetry adapted basis functions of A' symmetry. There are 96 symmetry adapted basis functions of A" symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.7616476907 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 225 RedAO= T EigKep= 1.01D-05 NBF= 129 96 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 129 96 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') 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) = -303.740051043 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.34076 -14.29707 -10.23461 -10.20328 -10.20328 Alpha occ. eigenvalues -- -10.17637 -10.17636 -0.95125 -0.92697 -0.78474 Alpha occ. eigenvalues -- -0.76340 -0.64022 -0.62883 -0.54363 -0.54075 Alpha occ. eigenvalues -- -0.47973 -0.46322 -0.44257 -0.43026 -0.41086 Alpha occ. eigenvalues -- -0.36434 -0.35083 -0.26646 -0.25721 -0.23885 Alpha virt. eigenvalues -- -0.02036 -0.01859 -0.00877 0.01581 0.01719 Alpha virt. eigenvalues -- 0.04529 0.04834 0.06200 0.06661 0.07994 Alpha virt. eigenvalues -- 0.08271 0.08299 0.08953 0.12221 0.12645 Alpha virt. eigenvalues -- 0.13091 0.13153 0.13583 0.14163 0.15371 Alpha virt. eigenvalues -- 0.16151 0.17816 0.18133 0.18820 0.18828 Alpha virt. eigenvalues -- 0.20046 0.20574 0.21038 0.21741 0.21869 Alpha virt. eigenvalues -- 0.22195 0.24719 0.25060 0.25282 0.26845 Alpha virt. eigenvalues -- 0.29170 0.29581 0.30582 0.32296 0.32653 Alpha virt. eigenvalues -- 0.34319 0.38163 0.44437 0.48407 0.48643 Alpha virt. eigenvalues -- 0.51028 0.51165 0.52560 0.53136 0.53381 Alpha virt. eigenvalues -- 0.54617 0.57113 0.58045 0.60125 0.61673 Alpha virt. eigenvalues -- 0.61842 0.62900 0.64314 0.65542 0.66248 Alpha virt. eigenvalues -- 0.66661 0.68524 0.72634 0.72720 0.74866 Alpha virt. eigenvalues -- 0.77156 0.77376 0.77748 0.78022 0.80253 Alpha virt. eigenvalues -- 0.80256 0.81380 0.82634 0.85250 0.85768 Alpha virt. eigenvalues -- 0.86211 0.87463 0.89713 0.92648 0.93164 Alpha virt. eigenvalues -- 0.93288 0.98389 1.04311 1.09632 1.12389 Alpha virt. eigenvalues -- 1.15314 1.18391 1.20376 1.24934 1.26697 Alpha virt. eigenvalues -- 1.27045 1.32301 1.32367 1.33098 1.34843 Alpha virt. eigenvalues -- 1.39634 1.41757 1.41819 1.44820 1.46232 Alpha virt. eigenvalues -- 1.47897 1.48970 1.50228 1.55003 1.61155 Alpha virt. eigenvalues -- 1.61646 1.68000 1.75633 1.75860 1.77211 Alpha virt. eigenvalues -- 1.82083 1.82524 1.84810 1.85376 1.93299 Alpha virt. eigenvalues -- 2.00015 2.02428 2.03761 2.09441 2.13627 Alpha virt. eigenvalues -- 2.26134 2.30471 2.35279 2.41217 2.46512 Alpha virt. eigenvalues -- 2.54032 2.54996 2.59036 2.61719 2.70109 Alpha virt. eigenvalues -- 2.72226 2.74848 2.79215 2.80088 2.80881 Alpha virt. eigenvalues -- 2.82462 2.82889 2.83991 2.93940 2.99878 Alpha virt. eigenvalues -- 3.01214 3.03511 3.11015 3.13318 3.16331 Alpha virt. eigenvalues -- 3.17850 3.17956 3.30076 3.30532 3.31332 Alpha virt. eigenvalues -- 3.34641 3.39756 3.41970 3.43548 3.45597 Alpha virt. eigenvalues -- 3.46313 3.51634 3.57331 3.58527 3.58847 Alpha virt. eigenvalues -- 3.58877 3.60924 3.63986 3.68729 3.69875 Alpha virt. eigenvalues -- 3.73555 3.78356 3.80871 3.84619 3.89373 Alpha virt. eigenvalues -- 3.95580 3.95752 3.97590 3.99664 4.04539 Alpha virt. eigenvalues -- 4.28067 4.52235 4.54237 4.76782 4.83720 Alpha virt. eigenvalues -- 4.96727 4.96980 5.00615 5.02775 5.03647 Alpha virt. eigenvalues -- 5.08700 5.10214 5.15893 5.25241 5.36352 Alpha virt. eigenvalues -- 5.40420 5.64033 5.65407 23.76589 24.00257 Alpha virt. eigenvalues -- 24.03491 24.08673 24.12299 35.67896 35.70738 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.34076 -14.29707 -10.23461 -10.20328 -10.20328 1 1 C 1S 0.00003 -0.00001 0.56294 0.00000 0.00003 2 2S -0.00010 0.00006 0.46310 0.00000 0.00011 3 2PX 0.00002 -0.00000 0.00005 0.00000 -0.00000 4 2PY 0.00040 0.00005 0.00082 0.00000 -0.00009 5 2PZ 0.00000 0.00000 0.00000 0.00018 0.00000 6 3S 0.00204 -0.00137 0.02275 0.00000 -0.00109 7 3PX -0.00003 0.00002 0.00006 0.00000 0.00002 8 3PY -0.00031 -0.00010 -0.00156 0.00000 0.00073 9 3PZ 0.00000 0.00000 0.00000 -0.00107 0.00000 10 4S -0.00208 0.02051 0.00132 0.00000 0.01369 11 4PX 0.00068 -0.00002 0.00022 0.00000 -0.00003 12 4PY 0.02050 -0.00989 0.00400 0.00000 -0.00354 13 4PZ 0.00000 0.00000 0.00000 0.00089 0.00000 14 5S -0.00834 0.01616 0.02119 0.00000 -0.01827 15 5PX -0.00113 0.00005 0.00033 0.00000 -0.00047 16 5PY 0.00886 -0.00345 -0.00756 0.00000 0.01043 17 5PZ 0.00000 0.00000 0.00000 -0.01285 0.00000 18 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0.00023 -0.00017 -0.00015 59 2PZ -0.00009 -0.00024 -0.00003 0.00003 -0.00003 60 3S 0.00018 0.00045 -0.00111 0.01647 0.01479 61 3PX 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 62 3PY -0.00032 0.00038 -0.00181 0.00047 0.00033 63 3PZ 0.00048 0.00002 0.00029 -0.00206 -0.00086 64 4S -0.00251 0.02078 0.00714 -0.00393 0.01436 65 4PX 0.00011 -0.00001 0.00001 0.00000 0.00000 66 4PY -0.00166 0.00427 -0.00068 -0.00484 0.00413 67 4PZ -0.00043 -0.01025 -0.00241 0.00208 -0.00371 68 5S -0.00726 0.00260 0.00464 0.00176 -0.03970 69 5PX -0.00008 0.00000 0.00004 -0.00007 -0.00002 70 5PY -0.00139 0.00048 0.00056 0.00695 -0.01001 71 5PZ -0.00015 -0.00245 0.00030 0.00673 -0.00138 72 6D 0 -0.00001 -0.00011 -0.00000 0.00051 0.00029 73 6D+1 0.00000 -0.00000 -0.00000 0.00000 0.00000 74 6D-1 0.00003 -0.00005 -0.00006 0.00013 0.00009 75 6D+2 0.00004 0.00007 0.00021 -0.00067 -0.00055 76 6D-2 -0.00000 0.00000 -0.00000 0.00000 -0.00000 77 7D 0 0.00006 0.00041 0.00172 -0.00033 0.00034 78 7D+1 -0.00003 0.00000 0.00001 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0.06130 125 5PZ 0.02173 126 6D 0 0.00670 127 6D+1 0.00172 128 6D-1 0.00756 129 6D+2 0.00344 130 6D-2 0.00236 131 7D 0 0.02600 132 7D+1 0.01276 133 7D-1 0.03833 134 7D+2 0.00931 135 7D-2 0.02759 136 6 C 1S 1.10318 137 2S 0.88518 138 2PX 0.18920 139 2PY 0.24231 140 2PZ 0.23049 141 3S 0.76772 142 3PX 0.45445 143 3PY 0.52489 144 3PZ 0.50155 145 4S 0.42569 146 4PX 0.37976 147 4PY 0.21193 148 4PZ 0.22274 149 5S -0.16998 150 5PX 0.01576 151 5PY 0.02833 152 5PZ 0.00179 153 6D 0 0.00400 154 6D+1 0.00085 155 6D-1 0.00547 156 6D+2 0.00279 157 6D-2 0.00133 158 7D 0 0.01011 159 7D+1 0.00994 160 7D-1 0.01982 161 7D+2 0.00550 162 7D-2 0.01763 163 7 H 1S 0.27938 164 2S 0.52645 165 3S 0.09121 166 4PX 0.00685 167 4PY 0.00621 168 4PZ 0.01484 169 8 H 1S 0.28227 170 2S 0.52063 171 3S 0.08053 172 4PX 0.00537 173 4PY 0.00736 174 4PZ 0.01308 175 9 H 1S 0.28227 176 2S 0.52063 177 3S 0.08053 178 4PX 0.00537 179 4PY 0.00736 180 4PZ 0.01308 181 10 H 1S 0.27938 182 2S 0.52645 183 3S 0.09121 184 4PX 0.00685 185 4PY 0.00621 186 4PZ 0.01484 187 11 N 1S 1.09444 188 2S 0.89632 189 2PX 0.32312 190 2PY 0.24522 191 2PZ 0.25058 192 3S 0.84614 193 3PX 0.68715 194 3PY 0.56281 195 3PZ 0.55121 196 4S 0.65638 197 4PX 0.60677 198 4PY 0.32666 199 4PZ 0.30544 200 5S -0.02022 201 5PX 0.09045 202 5PY 0.00848 203 5PZ 0.01005 204 6D 0 0.00123 205 6D+1 0.00087 206 6D-1 0.00161 207 6D+2 0.00115 208 6D-2 0.00066 209 7D 0 0.00224 210 7D+1 0.00255 211 7D-1 0.00963 212 7D+2 0.00498 213 7D-2 0.01196 214 12 H 1S 0.27658 215 2S 0.42903 216 3S 0.02700 217 4PX 0.01588 218 4PY 0.01120 219 4PZ 0.01879 220 13 H 1S 0.27658 221 2S 0.42903 222 3S 0.02700 223 4PX 0.01588 224 4PY 0.01120 225 4PZ 0.01879 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.950553 0.281395 0.107320 -0.118262 0.107320 0.281395 2 C 0.281395 5.434821 0.148656 0.163255 -0.281570 0.101088 3 C 0.107320 0.148656 5.155007 0.243428 0.197884 -0.281570 4 N -0.118262 0.163255 0.243428 6.772675 0.243428 0.163255 5 C 0.107320 -0.281570 0.197884 0.243428 5.155007 0.148656 6 C 0.281395 0.101088 -0.281570 0.163255 0.148656 5.434821 7 H -0.082668 -0.009591 0.001301 0.003965 -0.007035 0.431951 8 H 0.031262 -0.005800 0.019277 -0.076220 0.448340 -0.103845 9 H 0.031262 -0.103845 0.448340 -0.076220 0.019277 -0.005800 10 H -0.082668 0.431951 -0.007035 0.003965 0.001301 -0.009591 11 N 0.239968 -0.062993 0.000188 0.002984 0.000188 -0.062993 12 H -0.016791 -0.032768 0.003465 0.000097 -0.000161 0.027833 13 H -0.016791 0.027833 -0.000161 0.000097 0.003465 -0.032768 7 8 9 10 11 12 1 C -0.082668 0.031262 0.031262 -0.082668 0.239968 -0.016791 2 C -0.009591 -0.005800 -0.103845 0.431951 -0.062993 -0.032768 3 C 0.001301 0.019277 0.448340 -0.007035 0.000188 0.003465 4 N 0.003965 -0.076220 -0.076220 0.003965 0.002984 0.000097 5 C -0.007035 0.448340 0.019277 0.001301 0.000188 -0.000161 6 C 0.431951 -0.103845 -0.005800 -0.009591 -0.062993 0.027833 7 H 0.592610 -0.004103 0.000142 -0.000292 -0.008350 -0.000025 8 H -0.004103 0.601479 -0.000140 0.000142 -0.001193 0.000043 9 H 0.000142 -0.000140 0.601479 -0.004103 -0.001193 -0.000005 10 H -0.000292 0.000142 -0.004103 0.592610 -0.008350 0.007041 11 N -0.008350 -0.001193 -0.001193 -0.008350 6.646163 0.366736 12 H -0.000025 0.000043 -0.000005 0.007041 0.366736 0.457071 13 H 0.007041 -0.000005 0.000043 -0.000025 0.366736 -0.034071 13 1 C -0.016791 2 C 0.027833 3 C -0.000161 4 N 0.000097 5 C 0.003465 6 C -0.032768 7 H 0.007041 8 H -0.000005 9 H 0.000043 10 H -0.000025 11 N 0.366736 12 H -0.034071 13 H 0.457071 Mulliken charges: 1 1 C 0.286704 2 C -0.092433 3 C -0.036100 4 N -0.326447 5 C -0.036100 6 C -0.092433 7 H 0.075053 8 H 0.090762 9 H 0.090762 10 H 0.075053 11 N -0.477891 12 H 0.221535 13 H 0.221535 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.286704 2 C -0.017380 3 C 0.054662 4 N -0.326447 5 C 0.054662 6 C -0.017380 11 N -0.034821 Electronic spatial extent (au): = 659.7677 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8493 Y= 3.8922 Z= -0.0000 Tot= 3.9837 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.2312 YY= -41.3046 ZZ= -34.6624 XY= -2.7992 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8318 YY= -0.9052 ZZ= 5.7370 XY= -2.7992 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5694 YYY= 43.9240 ZZZ= -0.0000 XYY= -8.3413 XXY= 0.3990 XXZ= 0.0000 XZZ= -0.5541 YZZ= 2.8382 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -53.1812 YYYY= -544.6441 ZZZZ= -268.2577 XXXY= -0.9399 XXXZ= 0.0000 YYYX= -23.9667 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -110.4774 XXZZ= -63.6454 YYZZ= -110.7338 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -1.8060 N-N= 2.747616476907D+02 E-N=-1.256092319374D+03 KE= 3.024905556784D+02 Symmetry A' KE= 2.184554961426D+02 Symmetry A" KE= 8.403505953580D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.340759 22.048521 2 O -14.297066 22.050678 3 O -10.234612 15.955058 4 O -10.203285 15.953529 5 O -10.203279 15.953697 6 O -10.176375 15.950561 7 O -10.176361 15.951663 8 O -0.951246 1.792135 9 O -0.926971 1.925625 10 O -0.784744 1.807983 11 O -0.763405 1.648045 12 O -0.640218 1.530665 13 O -0.628829 1.661293 14 O -0.543632 1.281103 15 O -0.540755 1.449586 16 O -0.479732 1.371112 17 O -0.463220 1.621728 18 O -0.442573 1.490471 19 O -0.430257 1.258277 20 O -0.410863 1.103006 21 O -0.364344 1.467579 22 O -0.350835 1.401848 23 O -0.266460 1.137560 24 O -0.257208 1.887341 25 O -0.238846 1.546213 26 V -0.020362 1.249690 27 V -0.018593 1.380281 28 V -0.008768 0.530198 29 V 0.015805 0.310371 30 V 0.017193 0.338339 31 V 0.045288 0.307645 32 V 0.048341 0.269299 33 V 0.061999 0.354056 34 V 0.066605 0.315153 35 V 0.079938 0.406653 36 V 0.082712 0.365076 37 V 0.082986 0.368278 38 V 0.089533 0.324737 39 V 0.122208 0.389004 40 V 0.126445 0.421313 41 V 0.130909 0.359577 42 V 0.131531 0.379976 43 V 0.135831 0.341097 44 V 0.141631 0.366997 45 V 0.153709 1.121893 46 V 0.161506 0.896458 47 V 0.178161 0.866893 48 V 0.181326 0.449552 49 V 0.188203 0.627523 50 V 0.188282 0.638803 51 V 0.200456 0.497538 52 V 0.205736 0.414939 53 V 0.210383 0.528946 54 V 0.217413 0.862682 55 V 0.218691 0.817027 56 V 0.221953 0.564314 57 V 0.247185 0.786097 58 V 0.250596 0.555440 59 V 0.252817 1.201444 60 V 0.268446 0.615510 61 V 0.291704 0.826123 62 V 0.295810 1.088449 63 V 0.305824 0.659705 64 V 0.322964 1.642077 65 V 0.326525 1.620885 66 V 0.343195 1.546055 67 V 0.381635 1.859547 68 V 0.444365 1.487559 69 V 0.484068 1.478818 70 V 0.486427 1.066878 71 V 0.510282 1.724507 72 V 0.511648 1.544234 73 V 0.525603 1.551888 74 V 0.531362 1.275458 75 V 0.533805 1.519072 76 V 0.546173 1.739996 77 V 0.571131 1.450857 78 V 0.580453 1.607814 79 V 0.601246 1.522807 80 V 0.616727 1.638375 81 V 0.618424 1.477020 82 V 0.629001 1.734542 83 V 0.643140 1.539339 84 V 0.655424 1.576017 85 V 0.662476 1.839096 86 V 0.666607 1.690310 87 V 0.685237 1.896372 88 V 0.726337 1.889679 89 V 0.727197 1.953231 90 V 0.748659 1.697190 91 V 0.771555 1.489788 92 V 0.773761 2.104139 93 V 0.777478 2.037388 94 V 0.780221 1.437856 95 V 0.802534 1.685947 96 V 0.802561 1.929142 97 V 0.813796 1.920842 98 V 0.826343 1.854206 99 V 0.852502 1.467037 100 V 0.857683 2.372466 101 V 0.862111 1.815619 102 V 0.874634 1.876675 103 V 0.897129 1.580385 104 V 0.926482 1.903573 105 V 0.931641 1.778275 106 V 0.932885 1.703971 107 V 0.983886 2.191297 108 V 1.043110 1.790719 109 V 1.096325 2.124151 110 V 1.123893 1.721115 111 V 1.153139 1.929017 112 V 1.183913 1.921756 113 V 1.203756 2.028700 114 V 1.249344 2.373846 115 V 1.266970 2.059250 116 V 1.270451 1.999341 117 V 1.323012 2.674651 118 V 1.323671 2.525960 119 V 1.330981 2.340215 120 V 1.348428 2.371886 121 V 1.396342 2.526591 122 V 1.417566 2.269839 123 V 1.418186 2.796754 124 V 1.448205 2.737326 125 V 1.462318 2.385076 126 V 1.478969 2.320133 127 V 1.489705 2.355860 128 V 1.502285 2.460637 129 V 1.550030 2.573881 130 V 1.611554 2.659299 131 V 1.616461 2.677947 132 V 1.679999 2.500476 133 V 1.756329 2.559886 134 V 1.758598 2.782845 135 V 1.772105 2.890295 136 V 1.820834 2.735095 137 V 1.825240 3.378254 138 V 1.848098 2.957085 139 V 1.853756 2.805203 140 V 1.932986 3.398587 141 V 2.000153 3.014755 142 V 2.024276 2.868530 143 V 2.037607 3.396905 144 V 2.094410 3.006762 145 V 2.136266 3.206557 146 V 2.261338 3.225550 147 V 2.304707 3.781243 148 V 2.352789 4.320797 149 V 2.412170 4.732152 150 V 2.465123 3.445630 151 V 2.540322 3.700196 152 V 2.549959 4.488787 153 V 2.590356 3.835232 154 V 2.617190 3.993612 155 V 2.701090 6.242117 156 V 2.722262 4.193707 157 V 2.748484 4.351791 158 V 2.792146 4.369087 159 V 2.800881 4.765396 160 V 2.808808 4.569178 161 V 2.824620 4.804030 162 V 2.828890 6.098780 163 V 2.839913 5.706271 164 V 2.939395 5.598711 165 V 2.998784 5.210350 166 V 3.012143 6.278346 167 V 3.035106 5.301730 168 V 3.110148 5.185366 169 V 3.133175 4.892405 170 V 3.163311 5.474418 171 V 3.178496 5.413793 172 V 3.179558 4.972503 173 V 3.300762 5.056015 174 V 3.305315 5.208588 175 V 3.313323 5.236424 176 V 3.346407 5.639728 177 V 3.397557 5.127687 178 V 3.419705 5.127260 179 V 3.435483 6.289001 180 V 3.455975 6.544870 181 V 3.463125 6.029693 182 V 3.516342 6.514015 183 V 3.573307 5.469700 184 V 3.585270 6.125028 185 V 3.588474 5.489363 186 V 3.588768 5.622179 187 V 3.609238 5.357435 188 V 3.639863 6.531425 189 V 3.687287 5.490678 190 V 3.698745 6.638599 191 V 3.735555 6.870261 192 V 3.783557 6.143896 193 V 3.808707 6.195145 194 V 3.846194 5.873422 195 V 3.893732 6.588795 196 V 3.955800 8.762225 197 V 3.957516 6.299940 198 V 3.975902 8.741176 199 V 3.996639 5.836672 200 V 4.045394 6.019458 201 V 4.280674 7.327903 202 V 4.522350 7.993754 203 V 4.542365 7.032616 204 V 4.767822 8.004060 205 V 4.837202 8.803347 206 V 4.967267 7.521246 207 V 4.969800 8.499127 208 V 5.006151 7.652976 209 V 5.027755 7.412533 210 V 5.036472 7.658456 211 V 5.087002 7.492482 212 V 5.102145 8.081796 213 V 5.158929 7.631097 214 V 5.252413 8.113176 215 V 5.363524 8.100945 216 V 5.404202 9.096480 217 V 5.640330 8.252623 218 V 5.654071 9.437957 219 V 23.765888 60.312798 220 V 24.002574 60.376838 221 V 24.034912 60.382177 222 V 24.086733 60.444671 223 V 24.122992 60.401050 224 V 35.678957 89.015510 225 V 35.707384 89.031988 Total kinetic energy from orbitals= 3.024905556784D+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: 4-Aminopyridine accurate Storage needed: 152895 in NPA, 203371 in NBO ( 104856651 available) GSVD: LWork= 23255 too small for GESVD, short by 30450 words or 30450 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99901 -10.09204 2 C 1 S Val( 2S) 0.84262 -0.14139 3 C 1 S Ryd( 3S) 0.00110 1.23341 4 C 1 S Ryd( 4S) 0.00011 4.76233 5 C 1 S Ryd( 5S) 0.00001 17.44021 6 C 1 px Val( 2p) 0.93270 -0.12041 7 C 1 px Ryd( 4p) 0.00070 0.59901 8 C 1 px Ryd( 3p) 0.00037 0.49801 9 C 1 px Ryd( 5p) 0.00006 2.52114 10 C 1 py Val( 2p) 0.90611 -0.05455 11 C 1 py Ryd( 4p) 0.00662 1.06745 12 C 1 py Ryd( 3p) 0.00037 0.66798 13 C 1 py Ryd( 5p) 0.00011 3.06604 14 C 1 pz Val( 2p) 1.10490 -0.07804 15 C 1 pz Ryd( 4p) 0.00439 1.19062 16 C 1 pz Ryd( 3p) 0.00052 0.55834 17 C 1 pz Ryd( 5p) 0.00011 2.99762 18 C 1 dxy Ryd( 3d) 0.00100 2.27882 19 C 1 dxy Ryd( 4d) 0.00016 2.28520 20 C 1 dxz Ryd( 3d) 0.00033 2.25528 21 C 1 dxz Ryd( 4d) 0.00007 2.29950 22 C 1 dyz Ryd( 3d) 0.00047 2.70700 23 C 1 dyz Ryd( 4d) 0.00099 3.22302 24 C 1 dx2y2 Ryd( 3d) 0.00073 2.45385 25 C 1 dx2y2 Ryd( 4d) 0.00039 2.79686 26 C 1 dz2 Ryd( 3d) 0.00067 2.59989 27 C 1 dz2 Ryd( 4d) 0.00112 2.90517 28 C 2 S Cor( 1S) 1.99902 -10.03019 29 C 2 S Val( 2S) 0.95103 -0.17292 30 C 2 S Ryd( 3S) 0.00140 0.90398 31 C 2 S Ryd( 4S) 0.00006 1.85522 32 C 2 S Ryd( 5S) 0.00001 21.27669 33 C 2 px Val( 2p) 1.08599 -0.12117 34 C 2 px Ryd( 4p) 0.00156 0.49846 35 C 2 px Ryd( 3p) 0.00034 0.34398 36 C 2 px Ryd( 5p) 0.00004 2.75332 37 C 2 py Val( 2p) 1.10677 -0.07053 38 C 2 py Ryd( 4p) 0.00492 0.99467 39 C 2 py Ryd( 3p) 0.00036 0.51185 40 C 2 py Ryd( 5p) 0.00017 3.34932 41 C 2 pz Val( 2p) 1.13651 -0.06511 42 C 2 pz Ryd( 4p) 0.00367 1.03803 43 C 2 pz Ryd( 3p) 0.00045 0.50461 44 C 2 pz Ryd( 5p) 0.00010 3.29798 45 C 2 dxy Ryd( 3d) 0.00026 1.32038 46 C 2 dxy Ryd( 4d) 0.00013 3.11021 47 C 2 dxz Ryd( 3d) 0.00048 1.26970 48 C 2 dxz Ryd( 4d) 0.00005 3.07990 49 C 2 dyz Ryd( 3d) 0.00099 1.98766 50 C 2 dyz Ryd( 4d) 0.00072 3.63924 51 C 2 dx2y2 Ryd( 3d) 0.00136 1.99253 52 C 2 dx2y2 Ryd( 4d) 0.00009 3.44167 53 C 2 dz2 Ryd( 3d) 0.00097 1.85291 54 C 2 dz2 Ryd( 4d) 0.00035 3.54234 55 C 3 S Cor( 1S) 1.99921 -10.06515 56 C 3 S Val( 2S) 0.91439 -0.16020 57 C 3 S Ryd( 3S) 0.00225 1.03791 58 C 3 S Ryd( 4S) 0.00017 1.91823 59 C 3 S Ryd( 5S) 0.00001 20.61367 60 C 3 px Val( 2p) 0.91791 -0.11049 61 C 3 px Ryd( 4p) 0.00130 0.54724 62 C 3 px Ryd( 3p) 0.00022 0.29321 63 C 3 px Ryd( 5p) 0.00006 2.70114 64 C 3 py Val( 2p) 1.03804 -0.03791 65 C 3 py Ryd( 4p) 0.00945 0.92757 66 C 3 py Ryd( 3p) 0.00072 0.33097 67 C 3 py Ryd( 5p) 0.00018 3.17473 68 C 3 pz Val( 2p) 1.03054 -0.04026 69 C 3 pz Ryd( 4p) 0.00887 0.98851 70 C 3 pz Ryd( 3p) 0.00034 0.33485 71 C 3 pz Ryd( 5p) 0.00010 3.28466 72 C 3 dxy Ryd( 3d) 0.00049 1.90438 73 C 3 dxy Ryd( 4d) 0.00007 2.54981 74 C 3 dxz Ryd( 3d) 0.00048 1.87147 75 C 3 dxz Ryd( 4d) 0.00009 2.46051 76 C 3 dyz Ryd( 3d) 0.00111 2.37319 77 C 3 dyz Ryd( 4d) 0.00056 3.21895 78 C 3 dx2y2 Ryd( 3d) 0.00111 2.39542 79 C 3 dx2y2 Ryd( 4d) 0.00035 2.98555 80 C 3 dz2 Ryd( 3d) 0.00090 2.27431 81 C 3 dz2 Ryd( 4d) 0.00025 3.04111 82 N 4 S Cor( 1S) 1.99945 -14.10758 83 N 4 S Val( 2S) 1.37456 -0.50308 84 N 4 S Ryd( 3S) 0.00165 1.17605 85 N 4 S Ryd( 4S) 0.00010 1.45023 86 N 4 S Ryd( 5S) 0.00000 35.36396 87 N 4 px Val( 2p) 1.20988 -0.16877 88 N 4 px Ryd( 3p) 0.00121 0.58298 89 N 4 px Ryd( 4p) 0.00015 0.65665 90 N 4 px Ryd( 5p) 0.00001 3.83831 91 N 4 py Val( 2p) 1.67431 -0.20574 92 N 4 py Ryd( 3p) 0.00933 0.66649 93 N 4 py Ryd( 4p) 0.00016 0.81440 94 N 4 py Ryd( 5p) 0.00003 4.25521 95 N 4 pz Val( 2p) 1.20023 -0.15071 96 N 4 pz Ryd( 4p) 0.00421 1.05238 97 N 4 pz Ryd( 3p) 0.00050 0.89410 98 N 4 pz Ryd( 5p) 0.00012 4.65282 99 N 4 dxy Ryd( 3d) 0.00381 1.31615 100 N 4 dxy Ryd( 4d) 0.00000 4.95615 101 N 4 dxz Ryd( 3d) 0.00004 1.40499 102 N 4 dxz Ryd( 4d) 0.00016 5.01891 103 N 4 dyz Ryd( 3d) 0.00523 2.08771 104 N 4 dyz Ryd( 4d) 0.00025 5.22492 105 N 4 dx2y2 Ryd( 3d) 0.00752 1.41983 106 N 4 dx2y2 Ryd( 4d) 0.00009 5.00167 107 N 4 dz2 Ryd( 3d) 0.00190 1.75225 108 N 4 dz2 Ryd( 4d) 0.00026 5.19706 109 C 5 S Cor( 1S) 1.99921 -10.06515 110 C 5 S Val( 2S) 0.91439 -0.16020 111 C 5 S Ryd( 3S) 0.00225 1.03791 112 C 5 S Ryd( 4S) 0.00017 1.91823 113 C 5 S Ryd( 5S) 0.00001 20.61367 114 C 5 px Val( 2p) 0.91791 -0.11049 115 C 5 px Ryd( 4p) 0.00130 0.54724 116 C 5 px Ryd( 3p) 0.00022 0.29321 117 C 5 px Ryd( 5p) 0.00006 2.70114 118 C 5 py Val( 2p) 1.03804 -0.03791 119 C 5 py Ryd( 4p) 0.00945 0.92757 120 C 5 py Ryd( 3p) 0.00072 0.33097 121 C 5 py Ryd( 5p) 0.00018 3.17473 122 C 5 pz Val( 2p) 1.03054 -0.04026 123 C 5 pz Ryd( 4p) 0.00887 0.98851 124 C 5 pz Ryd( 3p) 0.00034 0.33485 125 C 5 pz Ryd( 5p) 0.00010 3.28466 126 C 5 dxy Ryd( 3d) 0.00049 1.90438 127 C 5 dxy Ryd( 4d) 0.00007 2.54981 128 C 5 dxz Ryd( 3d) 0.00048 1.87147 129 C 5 dxz Ryd( 4d) 0.00009 2.46051 130 C 5 dyz Ryd( 3d) 0.00111 2.37319 131 C 5 dyz Ryd( 4d) 0.00056 3.21895 132 C 5 dx2y2 Ryd( 3d) 0.00111 2.39542 133 C 5 dx2y2 Ryd( 4d) 0.00035 2.98555 134 C 5 dz2 Ryd( 3d) 0.00090 2.27431 135 C 5 dz2 Ryd( 4d) 0.00025 3.04111 136 C 6 S Cor( 1S) 1.99902 -10.03019 137 C 6 S Val( 2S) 0.95103 -0.17292 138 C 6 S Ryd( 3S) 0.00140 0.90398 139 C 6 S Ryd( 4S) 0.00006 1.85522 140 C 6 S Ryd( 5S) 0.00001 21.27669 141 C 6 px Val( 2p) 1.08599 -0.12117 142 C 6 px Ryd( 4p) 0.00156 0.49846 143 C 6 px Ryd( 3p) 0.00034 0.34398 144 C 6 px Ryd( 5p) 0.00004 2.75332 145 C 6 py Val( 2p) 1.10677 -0.07053 146 C 6 py Ryd( 4p) 0.00492 0.99467 147 C 6 py Ryd( 3p) 0.00036 0.51185 148 C 6 py Ryd( 5p) 0.00017 3.34932 149 C 6 pz Val( 2p) 1.13651 -0.06511 150 C 6 pz Ryd( 4p) 0.00367 1.03803 151 C 6 pz Ryd( 3p) 0.00045 0.50461 152 C 6 pz Ryd( 5p) 0.00010 3.29798 153 C 6 dxy Ryd( 3d) 0.00026 1.32038 154 C 6 dxy Ryd( 4d) 0.00013 3.11021 155 C 6 dxz Ryd( 3d) 0.00048 1.26970 156 C 6 dxz Ryd( 4d) 0.00005 3.07990 157 C 6 dyz Ryd( 3d) 0.00099 1.98766 158 C 6 dyz Ryd( 4d) 0.00072 3.63924 159 C 6 dx2y2 Ryd( 3d) 0.00136 1.99253 160 C 6 dx2y2 Ryd( 4d) 0.00009 3.44167 161 C 6 dz2 Ryd( 3d) 0.00097 1.85291 162 C 6 dz2 Ryd( 4d) 0.00035 3.54234 163 H 7 S Val( 1S) 0.79235 0.03036 164 H 7 S Ryd( 2S) 0.00102 1.18811 165 H 7 S Ryd( 3S) 0.00015 1.81830 166 H 7 px Ryd( 2p) 0.00024 1.94972 167 H 7 py Ryd( 2p) 0.00013 2.62895 168 H 7 pz Ryd( 2p) 0.00036 2.83602 169 H 8 S Val( 1S) 0.81402 0.03653 170 H 8 S Ryd( 2S) 0.00056 0.86781 171 H 8 S Ryd( 3S) 0.00014 2.16419 172 H 8 px Ryd( 2p) 0.00015 1.89450 173 H 8 py Ryd( 2p) 0.00015 2.63165 174 H 8 pz Ryd( 2p) 0.00028 2.80358 175 H 9 S Val( 1S) 0.81402 0.03653 176 H 9 S Ryd( 2S) 0.00056 0.86781 177 H 9 S Ryd( 3S) 0.00014 2.16419 178 H 9 px Ryd( 2p) 0.00015 1.89450 179 H 9 py Ryd( 2p) 0.00015 2.63165 180 H 9 pz Ryd( 2p) 0.00028 2.80358 181 H 10 S Val( 1S) 0.79235 0.03036 182 H 10 S Ryd( 2S) 0.00102 1.18811 183 H 10 S Ryd( 3S) 0.00015 1.81830 184 H 10 px Ryd( 2p) 0.00024 1.94972 185 H 10 py Ryd( 2p) 0.00013 2.62895 186 H 10 pz Ryd( 2p) 0.00036 2.83602 187 N 11 S Cor( 1S) 1.99941 -14.16727 188 N 11 S Val( 2S) 1.32391 -0.57224 189 N 11 S Ryd( 3S) 0.00025 1.05616 190 N 11 S Ryd( 4S) 0.00009 1.37109 191 N 11 S Ryd( 5S) 0.00000 35.21131 192 N 11 px Val( 2p) 1.76095 -0.26375 193 N 11 px Ryd( 3p) 0.00592 0.39248 194 N 11 px Ryd( 4p) 0.00006 0.65635 195 N 11 px Ryd( 5p) 0.00001 3.86964 196 N 11 py Val( 2p) 1.30579 -0.23965 197 N 11 py Ryd( 3p) 0.00233 0.49942 198 N 11 py Ryd( 4p) 0.00040 0.64919 199 N 11 py Ryd( 5p) 0.00006 4.48039 200 N 11 pz Val( 2p) 1.37134 -0.22569 201 N 11 pz Ryd( 3p) 0.00279 0.72487 202 N 11 pz Ryd( 4p) 0.00004 0.73468 203 N 11 pz Ryd( 5p) 0.00003 4.53760 204 N 11 dxy Ryd( 3d) 0.00137 1.35418 205 N 11 dxy Ryd( 4d) 0.00003 4.84808 206 N 11 dxz Ryd( 3d) 0.00292 1.34278 207 N 11 dxz Ryd( 4d) 0.00002 4.84547 208 N 11 dyz Ryd( 3d) 0.00054 1.62111 209 N 11 dyz Ryd( 4d) 0.00020 5.04685 210 N 11 dx2y2 Ryd( 3d) 0.00322 1.58430 211 N 11 dx2y2 Ryd( 4d) 0.00005 4.91701 212 N 11 dz2 Ryd( 3d) 0.00219 1.50937 213 N 11 dz2 Ryd( 4d) 0.00003 4.93391 214 H 12 S Val( 1S) 0.61913 0.06549 215 H 12 S Ryd( 2S) 0.00077 1.05016 216 H 12 S Ryd( 3S) 0.00021 1.87039 217 H 12 px Ryd( 2p) 0.00053 2.02120 218 H 12 py Ryd( 2p) 0.00019 2.28291 219 H 12 pz Ryd( 2p) 0.00023 2.65195 220 H 13 S Val( 1S) 0.61913 0.06549 221 H 13 S Ryd( 2S) 0.00077 1.05016 222 H 13 S Ryd( 3S) 0.00021 1.87039 223 H 13 px Ryd( 2p) 0.00053 2.02120 224 H 13 py Ryd( 2p) 0.00019 2.28291 225 H 13 pz Ryd( 2p) 0.00023 2.65195 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 N 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 0.19426 1.99901 3.78632 0.02041 5.80574 C 2 -0.29781 1.99902 4.28030 0.01848 6.29781 C 3 0.07082 1.99921 3.90089 0.02908 5.92918 N 4 -0.49513 1.99945 5.45898 0.03671 7.49513 C 5 0.07082 1.99921 3.90089 0.02908 5.92918 C 6 -0.29781 1.99902 4.28030 0.01848 6.29781 H 7 0.20575 0.00000 0.79235 0.00190 0.79425 H 8 0.18469 0.00000 0.81402 0.00129 0.81531 H 9 0.18469 0.00000 0.81402 0.00129 0.81531 H 10 0.20575 0.00000 0.79235 0.00190 0.79425 N 11 -0.78393 1.99941 5.76199 0.02254 7.78393 H 12 0.37894 0.00000 0.61913 0.00192 0.62106 H 13 0.37894 0.00000 0.61913 0.00192 0.62106 ======================================================================= * Total * 0.00000 13.99433 35.82065 0.18502 50.00000 Natural Population -------------------------------------------------------- Core 13.99433 ( 99.9595% of 14) Valence 35.82065 ( 99.5018% of 36) Natural Minimal Basis 49.81498 ( 99.6300% of 50) Natural Rydberg Basis 0.18502 ( 0.3700% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.84)2p( 2.94)4p( 0.01) C 2 [core]2S( 0.95)2p( 3.33)4p( 0.01) C 3 [core]2S( 0.91)2p( 2.99)4p( 0.02) N 4 [core]2S( 1.37)2p( 4.08)3p( 0.01)3d( 0.02) C 5 [core]2S( 0.91)2p( 2.99)4p( 0.02) C 6 [core]2S( 0.95)2p( 3.33)4p( 0.01) H 7 1S( 0.79) H 8 1S( 0.81) H 9 1S( 0.81) H 10 1S( 0.79) N 11 [core]2S( 1.32)2p( 4.44)3p( 0.01)3d( 0.01) H 12 1S( 0.62) H 13 1S( 0.62) 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 47.00285 2.99715 7 14 0 4 3 4 0.46 2(2) 1.90 47.00285 2.99715 7 14 0 4 3 4 0.46 3(1) 1.80 46.89331 3.10669 7 13 0 5 3 3 0.46 4(2) 1.80 46.89331 3.10669 7 13 0 5 3 3 0.46 5(1) 1.70 47.40329 2.59671 7 14 0 4 2 3 0.46 6(2) 1.70 47.40329 2.59671 7 14 0 4 2 3 0.46 7(1) 1.60 48.11208 1.88792 7 15 0 3 1 3 0.41 8(2) 1.60 48.54250 1.45750 7 16 0 2 0 3 0.46 9(3) 1.60 48.54250 1.45750 7 16 0 2 0 3 0.46 10(4) 1.60 48.11208 1.88792 7 15 0 3 1 3 0.41 11(5) 1.60 48.54250 1.45750 7 16 0 2 0 3 0.46 12(6) 1.60 48.54250 1.45750 7 16 0 2 0 3 0.46 13(7) 1.60 48.11208 1.88792 7 15 0 3 1 3 0.41 14(8) 1.60 48.54250 1.45750 7 16 0 2 0 3 0.46 15(9) 1.60 48.54250 1.45750 7 16 0 2 0 3 0.46 16(1) 1.50 48.54250 1.45750 7 16 0 2 0 3 0.46 17(2) 1.50 48.11208 1.88792 7 15 0 3 1 3 0.41 18(3) 1.50 48.54250 1.45750 7 16 0 2 0 3 0.46 19(4) 1.50 48.54250 1.45750 7 16 0 2 0 3 0.46 20(5) 1.50 48.11208 1.88792 7 15 0 3 1 3 0.41 21(6) 1.50 48.54250 1.45750 7 16 0 2 0 3 0.46 22(7) 1.50 48.54250 1.45750 7 16 0 2 0 3 0.46 23(8) 1.50 48.11208 1.88792 7 15 0 3 1 3 0.41 24(9) 1.50 48.54250 1.45750 7 16 0 2 0 3 0.46 25(1) 1.60 48.54250 1.45750 7 16 0 2 0 3 0.46 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 13.99433 ( 99.960% of 14) Valence Lewis 34.54817 ( 95.967% of 36) ================== ============================ Total Lewis 48.54250 ( 97.085% of 50) ----------------------------------------------------- Valence non-Lewis 1.36095 ( 2.722% of 50) Rydberg non-Lewis 0.09655 ( 0.193% of 50) ================== ============================ Total non-Lewis 1.45750 ( 2.915% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97210) BD ( 1) C 1 - C 2 ( 51.21%) 0.7156* C 1 s( 35.59%)p 1.81( 64.36%)d 0.00( 0.05%) 0.0000 0.5965 0.0072 -0.0016 -0.0001 -0.0013 -0.0005 0.0000 0.0003 -0.3783 -0.0248 0.0050 0.0009 0.7069 -0.0045 -0.0071 -0.0010 -0.0004 -0.0000 0.0002 0.0001 -0.0123 0.0080 -0.0073 -0.0066 0.0149 0.0000 ( 48.79%) 0.6985* C 2 s( 34.73%)p 1.87( 65.12%)d 0.00( 0.15%) 0.0001 0.5893 -0.0055 0.0000 0.0015 -0.0004 0.0002 0.0003 0.0000 0.4518 -0.0352 -0.0020 -0.0021 -0.6675 -0.0030 0.0144 -0.0026 -0.0002 0.0000 0.0002 -0.0001 -0.0168 -0.0103 -0.0191 0.0049 0.0260 0.0009 2. (1.97210) BD ( 1) C 1 - C 6 ( 51.21%) 0.7156* C 1 s( 35.59%)p 1.81( 64.36%)d 0.00( 0.05%) 0.0000 0.5965 0.0072 -0.0016 -0.0001 -0.0027 -0.0005 0.0000 0.0002 -0.3783 -0.0247 0.0050 0.0009 -0.7069 0.0045 0.0071 0.0010 -0.0003 -0.0000 -0.0002 -0.0001 0.0123 -0.0080 -0.0073 -0.0066 0.0149 0.0000 ( 48.79%) 0.6985* C 6 s( 34.73%)p 1.87( 65.12%)d 0.00( 0.15%) 0.0001 0.5893 -0.0055 0.0000 0.0015 -0.0033 0.0001 0.0003 0.0000 0.4518 -0.0352 -0.0019 -0.0021 0.6675 0.0030 -0.0144 0.0026 -0.0001 0.0001 -0.0002 0.0001 0.0168 0.0103 -0.0191 0.0049 0.0260 0.0009 3. (1.61734) BD ( 2) C 1 - C 6 ( 43.66%) 0.6608* C 1 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 -0.0066 -0.0046 0.0000 -0.0002 0.9994 0.0166 0.0155 0.0067 -0.0153 -0.0044 0.0013 -0.0009 -0.0010 0.0018 0.0014 0.0010 -0.0170 -0.0033 -0.0092 0.0037 0.0001 0.0003 -0.0012 -0.0018 0.0012 0.0016 ( 56.34%) 0.7506* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0008 -0.0029 -0.0006 -0.0002 0.9994 0.0218 0.0154 0.0044 -0.0013 -0.0013 -0.0010 0.0004 0.0050 -0.0011 -0.0008 0.0002 -0.0037 0.0007 0.0186 0.0033 -0.0001 -0.0001 -0.0014 0.0009 0.0003 0.0001 4. (1.99227) BD ( 1) C 1 - N 11 ( 40.30%) 0.6348* C 1 s( 28.56%)p 2.50( 71.36%)d 0.00( 0.08%) -0.0001 0.5339 -0.0216 0.0038 0.0001 0.0163 -0.0052 0.0005 -0.0013 0.8438 -0.0359 -0.0065 -0.0038 -0.0000 0.0000 0.0000 0.0000 0.0009 -0.0030 -0.0001 0.0000 0.0000 0.0000 -0.0236 0.0036 -0.0055 0.0141 ( 59.70%) 0.7727* N 11 s( 38.52%)p 1.59( 61.27%)d 0.01( 0.21%) 0.0001 0.6206 -0.0059 -0.0050 -0.0000 -0.0232 -0.0005 0.0028 0.0015 -0.7821 0.0176 0.0131 -0.0016 -0.0000 0.0000 -0.0000 0.0000 0.0129 -0.0003 0.0000 0.0000 -0.0000 0.0000 -0.0415 -0.0012 -0.0131 -0.0031 5. (1.98215) BD ( 1) C 2 - C 3 ( 51.25%) 0.7159* C 2 s( 35.96%)p 1.78( 63.92%)d 0.00( 0.12%) -0.0001 0.5994 -0.0178 -0.0004 -0.0001 0.0006 0.0000 0.0002 0.0001 -0.7983 0.0237 0.0088 0.0001 -0.0115 -0.0343 0.0063 -0.0011 0.0001 -0.0001 0.0003 -0.0001 0.0099 -0.0003 -0.0304 -0.0035 -0.0014 -0.0110 ( 48.75%) 0.6982* C 3 s( 38.90%)p 1.57( 60.99%)d 0.00( 0.11%) 0.0001 0.6237 -0.0068 -0.0047 -0.0002 0.0012 -0.0000 0.0000 -0.0000 0.7791 -0.0134 -0.0148 -0.0003 0.0259 -0.0417 0.0034 -0.0023 -0.0001 0.0001 0.0001 -0.0000 -0.0037 0.0027 -0.0302 0.0043 -0.0077 -0.0095 6. (1.69686) BD ( 2) C 2 - C 3 ( 56.07%) 0.7488* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0006 -0.0017 -0.0005 -0.0001 0.9994 0.0263 0.0159 0.0037 0.0003 -0.0020 -0.0008 0.0003 -0.0008 -0.0003 0.0004 -0.0002 -0.0107 -0.0054 -0.0136 -0.0004 -0.0001 0.0001 -0.0008 0.0004 0.0007 -0.0003 ( 43.93%) 0.6628* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0002 -0.0007 -0.0005 -0.0001 0.9993 0.0283 0.0153 0.0054 -0.0015 -0.0005 -0.0008 0.0002 0.0009 -0.0000 -0.0004 0.0002 0.0184 0.0023 -0.0065 -0.0007 0.0002 -0.0001 -0.0006 0.0006 0.0003 -0.0003 7. (1.97818) BD ( 1) C 2 - H 10 ( 60.34%) 0.7768* C 2 s( 29.15%)p 2.43( 70.80%)d 0.00( 0.04%) -0.0004 0.5396 0.0188 0.0002 -0.0013 0.0009 -0.0011 -0.0004 -0.0002 0.3947 0.0123 -0.0011 -0.0021 0.7430 0.0004 0.0007 -0.0036 -0.0004 0.0003 -0.0005 0.0004 0.0096 0.0110 -0.0075 0.0016 0.0104 0.0073 ( 39.66%) 0.6298* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 0.0008 -0.0003 -0.0098 -0.0189 8. (1.98563) BD ( 1) C 3 - N 4 ( 41.03%) 0.6406* C 3 s( 32.09%)p 2.11( 67.79%)d 0.00( 0.12%) 0.0001 0.5657 -0.0290 0.0050 0.0002 0.0001 0.0001 0.0000 0.0001 -0.4281 0.0712 -0.0057 0.0015 -0.6994 0.0169 0.0097 0.0019 0.0000 -0.0001 0.0001 -0.0000 0.0171 0.0110 -0.0145 0.0060 0.0229 -0.0001 ( 58.97%) 0.7679* N 4 s( 35.31%)p 1.82( 64.33%)d 0.01( 0.35%) -0.0001 0.5940 -0.0164 0.0009 -0.0001 0.0003 0.0000 0.0000 -0.0000 0.3811 0.0157 -0.0049 0.0003 0.7046 -0.0366 -0.0070 0.0006 0.0000 0.0000 0.0000 0.0000 0.0460 0.0070 -0.0328 0.0019 0.0172 0.0027 9. (1.98067) BD ( 1) C 3 - H 9 ( 59.62%) 0.7721* C 3 s( 28.94%)p 2.45( 71.00%)d 0.00( 0.07%) -0.0005 0.5373 0.0256 0.0010 -0.0000 -0.0012 -0.0001 -0.0000 -0.0001 -0.4520 -0.0013 -0.0015 0.0012 0.7106 0.0282 -0.0020 -0.0012 0.0000 0.0000 -0.0001 0.0001 -0.0217 -0.0022 0.0008 -0.0034 0.0128 0.0024 ( 40.38%) 0.6355* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0012 0.0009 0.0000 0.0100 -0.0170 10. (1.98563) BD ( 1) N 4 - C 5 ( 58.97%) 0.7679* N 4 s( 35.31%)p 1.82( 64.33%)d 0.01( 0.35%) -0.0001 0.5940 -0.0164 0.0009 -0.0001 0.0007 -0.0000 0.0000 -0.0000 0.3811 0.0157 -0.0049 0.0003 -0.7046 0.0366 0.0070 -0.0006 0.0000 0.0000 -0.0000 -0.0000 -0.0460 -0.0070 -0.0328 0.0019 0.0172 0.0027 ( 41.03%) 0.6406* C 5 s( 32.09%)p 2.11( 67.79%)d 0.00( 0.12%) 0.0001 0.5657 -0.0290 0.0050 0.0002 0.0002 0.0001 0.0000 0.0001 -0.4281 0.0712 -0.0057 0.0015 0.6994 -0.0169 -0.0097 -0.0019 0.0000 -0.0001 -0.0001 0.0000 -0.0171 -0.0110 -0.0145 0.0060 0.0229 -0.0001 11. (1.72387) BD ( 2) N 4 - C 5 ( 61.22%) 0.7824* N 4 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 -0.0001 0.0001 0.0002 0.0000 0.9982 -0.0163 0.0090 -0.0019 -0.0012 0.0001 0.0001 -0.0000 0.0003 0.0001 0.0002 0.0001 0.0567 0.0008 -0.0019 -0.0040 0.0000 0.0000 -0.0000 0.0001 0.0001 -0.0000 ( 38.78%) 0.6227* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0001 -0.0003 0.0004 -0.0001 0.9994 0.0161 0.0163 0.0062 -0.0004 0.0000 0.0003 0.0000 -0.0005 -0.0000 0.0002 -0.0003 -0.0021 -0.0042 0.0228 0.0036 0.0002 -0.0000 0.0001 -0.0001 0.0001 -0.0001 12. (1.98215) BD ( 1) C 5 - C 6 ( 48.75%) 0.6982* C 5 s( 38.90%)p 1.57( 60.99%)d 0.00( 0.11%) 0.0001 0.6237 -0.0068 -0.0047 -0.0002 0.0003 -0.0000 0.0000 -0.0000 0.7791 -0.0134 -0.0148 -0.0003 -0.0259 0.0417 -0.0034 0.0023 -0.0001 0.0001 -0.0001 0.0000 0.0037 -0.0027 -0.0302 0.0043 -0.0077 -0.0095 ( 51.25%) 0.7159* C 6 s( 35.96%)p 1.78( 63.92%)d 0.00( 0.12%) -0.0001 0.5994 -0.0178 -0.0004 -0.0001 -0.0016 -0.0000 0.0002 0.0001 -0.7983 0.0238 0.0088 0.0001 0.0114 0.0343 -0.0063 0.0011 0.0001 -0.0001 -0.0003 0.0001 -0.0099 0.0003 -0.0304 -0.0035 -0.0014 -0.0110 13. (1.98067) BD ( 1) C 5 - H 8 ( 59.62%) 0.7721* C 5 s( 28.94%)p 2.45( 71.00%)d 0.00( 0.07%) 0.0005 -0.5373 -0.0256 -0.0010 0.0000 0.0005 0.0001 0.0000 0.0001 0.4520 0.0013 0.0015 -0.0012 0.7106 0.0282 -0.0020 -0.0012 -0.0000 -0.0000 -0.0002 0.0001 -0.0217 -0.0022 -0.0008 0.0034 -0.0128 -0.0024 ( 40.38%) 0.6355* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0012 -0.0009 -0.0000 -0.0100 -0.0170 14. (1.97817) BD ( 1) C 6 - H 7 ( 60.34%) 0.7768* C 6 s( 29.15%)p 2.43( 70.80%)d 0.00( 0.04%) 0.0004 -0.5396 -0.0188 -0.0001 0.0013 -0.0038 0.0010 0.0004 0.0002 -0.3947 -0.0123 0.0011 0.0021 0.7430 0.0004 0.0007 -0.0036 0.0004 -0.0003 -0.0006 0.0004 0.0096 0.0110 0.0075 -0.0016 -0.0104 -0.0073 ( 39.66%) 0.6298* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 -0.0008 0.0003 0.0098 -0.0189 15. (1.98743) BD ( 1) N 11 - H 12 ( 69.11%) 0.8313* N 11 s( 26.24%)p 2.80( 73.57%)d 0.01( 0.19%) -0.0003 0.5122 0.0037 0.0028 -0.0001 -0.2565 0.0006 -0.0016 0.0007 0.4129 -0.0250 0.0048 -0.0008 0.7062 -0.0126 -0.0008 -0.0006 -0.0141 -0.0001 -0.0319 0.0007 0.0113 0.0061 0.0012 0.0005 0.0224 0.0014 ( 30.89%) 0.5558* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0027 0.0003 0.0080 -0.0068 -0.0164 16. (1.98743) BD ( 1) N 11 - H 13 ( 69.11%) 0.8313* N 11 s( 26.24%)p 2.80( 73.57%)d 0.01( 0.19%) -0.0003 0.5122 0.0037 0.0028 -0.0001 -0.2565 0.0006 -0.0016 0.0007 0.4129 -0.0250 0.0048 -0.0008 -0.7062 0.0126 0.0008 0.0006 -0.0141 -0.0001 0.0319 -0.0007 -0.0113 -0.0061 0.0012 0.0005 0.0224 0.0014 ( 30.89%) 0.5558* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0027 0.0003 0.0080 -0.0068 0.0164 17. (1.99901) 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 18. (1.99903) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0004 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 19. (1.99921) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0004 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 20. (1.99944) CR ( 1) N 4 s(100.00%) 1.0000 0.0002 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 21. (1.99921) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 22. (1.99903) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 23. (1.99940) CR ( 1) N 11 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 24. (1.91693) LP ( 1) N 4 s( 29.35%)p 2.40( 70.34%)d 0.01( 0.31%) -0.0002 0.5413 0.0213 -0.0012 0.0002 -0.0010 -0.0001 -0.0001 -0.0000 -0.8378 -0.0388 -0.0027 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0510 -0.0042 0.0216 -0.0031 25. (1.82857) LP ( 1) N 11 s( 8.80%)p10.35( 91.09%)d 0.01( 0.11%) 0.0004 0.2967 -0.0011 -0.0007 0.0003 0.9303 0.0427 0.0036 0.0010 0.2086 0.0038 0.0042 -0.0013 -0.0000 -0.0000 0.0000 -0.0000 -0.0155 0.0007 0.0000 -0.0000 0.0000 -0.0000 -0.0232 0.0041 0.0166 -0.0022 26. (0.00493) RY*( 1) C 1 s( 0.94%)p93.84( 88.64%)d11.03( 10.42%) 0.0000 -0.0412 0.0835 0.0254 0.0112 -0.0017 -0.1125 0.0043 -0.0088 -0.0038 -0.9340 -0.0334 -0.0071 -0.0000 -0.0078 0.0008 0.0001 0.0025 -0.0521 0.0021 -0.0012 0.0007 -0.0019 0.1419 -0.0391 0.0226 -0.2816 27. (0.00472) RY*( 2) C 1 s( 0.00%)p 1.00( 93.44%)d 0.07( 6.56%) 0.0000 -0.0003 0.0005 -0.0001 0.0001 -0.0017 -0.0012 -0.0010 -0.0004 -0.0000 -0.0078 -0.0004 0.0004 0.0003 0.9534 -0.1534 -0.0424 -0.0037 -0.0001 0.0063 0.0463 -0.0858 0.2367 0.0013 0.0002 0.0007 -0.0018 28. (0.00156) RY*( 3) C 1 s( 18.37%)p 1.72( 31.66%)d 2.72( 49.97%) -0.0000 0.0203 0.4085 0.1267 -0.0192 0.0020 0.3650 0.0722 0.0628 0.0197 0.1657 0.3297 -0.1938 -0.0002 -0.0006 -0.0095 -0.0022 0.2985 0.0988 0.0328 -0.0124 -0.0002 0.0053 0.1295 0.0068 -0.2358 -0.5720 29. (0.00117) RY*( 4) C 1 s( 6.24%)p 1.73( 10.77%)d13.30( 82.99%) -0.0000 0.0079 0.2495 -0.0072 0.0038 -0.0119 0.1986 -0.2234 -0.0330 0.0118 0.0219 0.0652 0.0201 0.0022 0.0375 0.0991 -0.0252 -0.8095 0.1988 -0.1115 0.0350 -0.0172 -0.1158 0.1845 0.2528 0.0675 -0.0719 30. (0.00111) RY*( 5) C 1 s( 0.17%)p99.99( 39.33%)d99.99( 60.50%) 0.0000 0.0011 0.0406 -0.0021 0.0013 -0.0007 0.0303 -0.0375 -0.0058 0.0018 0.0018 0.0051 0.0055 -0.0126 -0.2493 -0.5196 0.2422 -0.1363 0.0327 0.0534 0.0352 0.1338 0.7484 0.0314 0.0457 0.0154 -0.0029 31. (0.00076) RY*( 6) C 1 s( 28.54%)p 0.38( 10.86%)d 2.12( 60.60%) 0.0000 0.0047 0.5257 0.0718 0.0627 0.0072 0.0119 0.0890 0.0279 0.0073 -0.0223 -0.3144 -0.0127 0.0000 0.0029 -0.0033 -0.0105 0.3016 -0.0320 0.0586 -0.0238 -0.0040 -0.0109 0.2946 0.4936 0.1951 0.3760 32. (0.00047) RY*( 7) C 1 s( 0.11%)p28.79( 3.27%)d99.99( 96.62%) -0.0000 0.0006 0.0319 0.0105 0.0026 -0.0078 -0.0336 0.0336 0.0027 0.0002 0.0079 -0.0159 -0.0128 0.0013 -0.0057 0.1069 0.1357 0.1161 -0.0418 -0.9007 0.3588 0.0512 0.0909 0.0060 0.0030 -0.0081 0.0028 33. (0.00022) RY*( 8) C 1 s( 10.01%)p 5.03( 50.32%)d 3.96( 39.67%) -0.0000 0.0149 0.3135 -0.0321 -0.0234 0.0110 -0.6508 -0.0074 -0.1284 0.0101 0.2410 -0.0627 -0.0280 -0.0001 -0.0006 -0.0050 -0.0048 -0.1676 -0.5099 0.0333 -0.0130 -0.0026 -0.0025 0.1106 -0.0851 -0.0777 -0.2860 34. (0.00012) RY*( 9) C 1 s( 34.00%)p 0.49( 16.62%)d 1.45( 49.37%) 0.0000 -0.0198 0.5463 -0.0657 -0.1922 -0.0006 0.0543 -0.0156 -0.0147 0.0164 -0.0807 0.2969 0.2605 0.0000 0.0000 0.0001 0.0001 -0.0051 -0.0008 -0.0007 0.0003 0.0001 0.0001 -0.3764 -0.4394 0.3090 0.2518 35. (0.00009) RY*(10) C 1 s( 0.00%)p 1.00( 5.44%)d17.39( 94.56%) 36. (0.00009) RY*(11) C 1 s( 42.59%)p 0.46( 19.67%)d 0.89( 37.74%) 37. (0.00007) RY*(12) C 1 s( 11.66%)p 5.38( 62.73%)d 2.20( 25.61%) 38. (0.00004) RY*(13) C 1 s( 28.21%)p 0.35( 9.92%)d 2.19( 61.87%) 39. (0.00003) RY*(14) C 1 s( 0.00%)p 1.00( 87.30%)d 0.15( 12.70%) 40. (0.00001) RY*(15) C 1 s( 4.31%)p12.82( 55.23%)d 9.39( 40.46%) 41. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 2.98%)d32.58( 97.02%) 42. (0.00000) RY*(17) C 1 s( 0.04%)p99.99( 98.66%)d34.00( 1.30%) 43. (0.00001) RY*(18) C 1 s( 0.00%)p 1.00( 67.59%)d 0.48( 32.41%) 44. (0.00000) RY*(19) C 1 s( 94.97%)p 0.01( 1.34%)d 0.04( 3.69%) 45. (0.00000) RY*(20) C 1 s( 15.26%)p 1.11( 17.01%)d 4.44( 67.72%) 46. (0.00000) RY*(21) C 1 s( 0.03%)p99.99( 93.23%)d99.99( 6.74%) 47. (0.00000) RY*(22) C 1 s( 4.80%)p 7.08( 33.95%)d12.77( 61.25%) 48. (0.00484) RY*( 1) C 2 s( 0.18%)p99.99( 88.74%)d60.00( 11.07%) -0.0000 0.0144 0.0364 -0.0178 0.0001 0.0026 -0.0315 0.0073 -0.0066 0.0042 0.7278 -0.0087 -0.0698 -0.0295 0.5817 -0.1065 0.0330 0.0101 -0.0015 0.0090 -0.0100 -0.1086 0.2627 -0.0434 0.0697 -0.0555 0.1408 49. (0.00169) RY*( 2) C 2 s( 2.42%)p39.20( 94.67%)d 1.21( 2.92%) -0.0000 -0.0165 0.1529 0.0011 0.0224 0.0021 -0.0358 0.0283 -0.0057 0.0332 0.6021 -0.1791 -0.1454 -0.0183 -0.7053 0.1718 0.0193 0.0043 -0.0176 0.0372 -0.0164 0.0563 -0.1329 -0.0238 0.0235 -0.0633 0.0351 50. (0.00119) RY*( 3) C 2 s( 45.69%)p 0.20( 9.01%)d 0.99( 45.31%) -0.0000 0.0061 0.6745 0.0073 0.0433 0.0011 -0.0095 0.0239 -0.0077 -0.0196 -0.1955 -0.1014 0.1287 -0.0030 -0.0946 -0.1220 0.0103 -0.0001 -0.0279 0.0459 -0.0108 -0.5298 0.2350 -0.0898 0.0489 -0.2688 0.1773 51. (0.00087) RY*( 4) C 2 s( 0.06%)p99.99( 78.16%)d99.99( 21.78%) 0.0000 0.0008 0.0223 -0.0028 0.0079 -0.0194 0.8555 0.1671 0.1023 -0.0016 0.0222 -0.0887 -0.0035 0.0005 0.0224 -0.0430 0.0155 0.1301 -0.1470 0.4088 -0.0594 0.0160 -0.0189 0.0201 0.0002 0.0842 -0.0233 52. (0.00038) RY*( 5) C 2 s( 7.17%)p 8.27( 59.35%)d 4.67( 33.48%) -0.0000 -0.0005 0.1841 0.1945 0.0048 -0.0009 0.0202 -0.0561 0.0169 -0.0169 -0.0003 -0.5763 0.3520 0.0030 0.2449 0.2062 -0.1756 0.0714 0.1075 -0.1590 0.0011 0.1570 -0.4306 -0.1052 0.1545 0.1215 0.1821 53. (0.00031) RY*( 6) C 2 s( 0.51%)p75.75( 38.55%)d99.99( 60.94%) 0.0000 -0.0046 -0.0489 0.0513 0.0072 0.0108 -0.2523 0.3213 -0.0607 0.0068 -0.0256 0.2842 0.0954 0.0023 0.0577 0.2665 -0.2234 0.5010 -0.1323 0.3311 -0.2811 0.0807 -0.1031 -0.1878 0.0582 -0.2794 0.1353 54. (0.00026) RY*( 7) C 2 s( 1.35%)p10.95( 14.83%)d61.90( 83.82%) -0.0000 -0.0005 0.1060 0.0479 -0.0031 -0.0030 -0.0581 -0.0119 -0.1120 -0.0004 0.0228 0.1696 0.1420 -0.0034 0.0790 0.2106 -0.1792 -0.6514 -0.4718 0.2961 0.2455 0.1414 -0.0949 -0.0124 0.0048 -0.0811 0.0869 55. (0.00021) RY*( 8) C 2 s( 0.45%)p99.99( 65.22%)d75.49( 34.32%) 0.0000 0.0060 -0.0430 -0.0210 0.0471 0.0075 -0.3353 0.2308 -0.1684 -0.0065 -0.0467 -0.4189 -0.1342 0.0026 0.0179 -0.4907 0.1460 0.0916 -0.4343 0.2540 -0.0427 -0.0233 -0.1238 0.0676 0.0001 0.2041 -0.1332 56. (0.00016) RY*( 9) C 2 s( 43.67%)p 0.12( 5.41%)d 1.17( 50.92%) -0.0000 0.0164 0.5449 -0.3720 -0.0323 0.0033 -0.0418 0.0251 -0.0049 -0.0113 0.0172 0.1824 0.0382 -0.0232 0.0715 -0.1024 -0.0202 0.1280 0.0456 -0.0276 -0.0608 0.5174 -0.0196 0.4458 -0.0749 0.1172 0.0132 57. (0.00009) RY*(10) C 2 s( 14.48%)p 3.66( 53.01%)d 2.25( 32.51%) 58. (0.00004) RY*(11) C 2 s( 24.35%)p 1.37( 33.28%)d 1.74( 42.36%) 59. (0.00002) RY*(12) C 2 s( 17.69%)p 2.28( 40.38%)d 2.37( 41.93%) 60. (0.00002) RY*(13) C 2 s( 8.81%)p 2.75( 24.24%)d 7.60( 66.96%) 61. (0.00002) RY*(14) C 2 s( 2.47%)p 8.70( 21.46%)d30.84( 76.08%) 62. (0.00000) RY*(15) C 2 s( 10.38%)p 2.17( 22.47%)d 6.47( 67.15%) 63. (0.00000) RY*(16) C 2 s( 1.74%)p 1.90( 3.30%)d54.69( 94.97%) 64. (0.00000) RY*(17) C 2 s( 0.01%)p 1.00( 93.88%)d 0.07( 6.11%) 65. (0.00000) RY*(18) C 2 s( 90.59%)p 0.04( 3.52%)d 0.07( 5.90%) 66. (0.00000) RY*(19) C 2 s( 6.17%)p 5.12( 31.59%)d10.09( 62.24%) 67. (0.00000) RY*(20) C 2 s( 0.46%)p28.18( 12.96%)d99.99( 86.58%) 68. (0.00000) RY*(21) C 2 s( 1.97%)p36.92( 72.69%)d12.87( 25.35%) 69. (0.00000) RY*(22) C 2 s( 19.55%)p 1.71( 33.49%)d 2.40( 46.96%) 70. (0.00815) RY*( 1) C 3 s( 2.51%)p35.77( 89.93%)d 3.00( 7.55%) 0.0000 0.0114 0.1565 0.0212 0.0085 -0.0003 0.0017 -0.0004 0.0004 -0.0615 -0.3139 -0.1276 0.1088 -0.0137 -0.8757 -0.0441 0.0036 0.0010 -0.0002 0.0008 0.0002 0.1296 0.0855 0.0377 -0.1530 -0.1312 -0.0968 71. (0.00574) RY*( 2) C 3 s( 0.30%)p99.99( 96.83%)d 9.73( 2.87%) -0.0000 0.0318 -0.0059 0.0413 -0.0141 -0.0004 -0.0041 0.0001 -0.0026 -0.0198 -0.9132 0.0799 0.0590 -0.0506 0.3123 -0.1205 0.0971 0.0002 0.0028 0.0014 -0.0002 0.0216 -0.1637 -0.0140 0.0143 0.0009 0.0324 72. (0.00113) RY*( 3) C 3 s( 1.24%)p40.61( 50.49%)d38.82( 48.27%) -0.0000 0.0006 0.1105 0.0143 0.0042 -0.0221 0.6834 -0.0379 0.0610 0.0016 0.0347 -0.1360 -0.0191 -0.0024 0.0543 -0.0956 -0.0079 0.3268 0.2011 0.5501 -0.0870 0.0855 -0.1033 -0.0079 -0.0391 -0.0726 -0.0215 73. (0.00111) RY*( 4) C 3 s( 23.28%)p 1.68( 39.01%)d 1.62( 37.71%) -0.0000 0.0045 0.4712 0.1020 0.0175 0.0060 -0.1851 0.0106 -0.0174 0.0075 0.1306 -0.4475 -0.0840 -0.0131 0.1981 -0.3015 -0.0256 -0.0854 -0.0534 -0.1519 0.0287 0.2807 -0.3719 0.0098 -0.1892 -0.2948 -0.0565 74. (0.00056) RY*( 5) C 3 s( 0.72%)p25.03( 18.07%)d99.99( 81.21%) -0.0000 0.0029 0.0688 0.0496 -0.0041 0.0028 0.3877 0.0002 0.1518 0.0024 0.0072 0.0761 -0.0178 -0.0036 0.0010 -0.0014 0.0333 -0.8170 -0.0145 -0.0603 -0.3681 -0.0245 0.0090 0.0439 -0.0339 -0.0168 0.0361 75. (0.00045) RY*( 6) C 3 s( 42.93%)p 0.76( 32.48%)d 0.57( 24.59%) -0.0000 0.0115 0.6074 -0.2409 -0.0467 -0.0002 -0.0093 0.0021 -0.0065 0.0047 0.0262 0.4658 -0.1046 -0.0193 -0.0676 0.2485 0.1712 0.0744 -0.0007 0.0043 0.0364 0.1009 -0.1251 -0.0035 0.1821 -0.0520 0.4211 76. (0.00021) RY*( 7) C 3 s( 37.05%)p 0.41( 15.06%)d 1.29( 47.89%) -0.0000 0.0030 0.2973 0.5253 -0.0783 0.0009 -0.0375 -0.0032 -0.0139 0.0077 -0.0470 0.0814 -0.3187 -0.0145 0.1080 -0.1519 0.0600 0.0645 0.0214 0.0340 0.0136 -0.1652 0.6501 -0.0046 -0.1009 -0.1099 0.0274 77. (0.00013) RY*( 8) C 3 s( 14.61%)p 0.59( 8.65%)d 5.25( 76.75%) -0.0000 0.0093 0.3001 -0.2347 0.0292 0.0028 -0.0707 -0.0006 -0.0414 0.0121 0.0197 -0.0232 0.2074 -0.0353 0.0284 -0.1341 0.1250 0.0077 0.0886 0.0705 -0.0141 -0.6614 -0.0599 0.4539 -0.1995 0.1527 -0.2103 78. (0.00006) RY*( 9) C 3 s( 2.17%)p12.14( 26.38%)d32.89( 71.45%) 79. (0.00005) RY*(10) C 3 s( 7.76%)p 1.97( 15.27%)d 9.92( 76.97%) 80. (0.00003) RY*(11) C 3 s( 18.34%)p 1.08( 19.79%)d 3.37( 61.88%) 81. (0.00003) RY*(12) C 3 s( 4.38%)p17.15( 75.20%)d 4.66( 20.42%) 82. (0.00000) RY*(13) C 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.10%) 83. (0.00001) RY*(14) C 3 s( 3.56%)p24.54( 87.27%)d 2.58( 9.17%) 84. (0.00000) RY*(15) C 3 s( 0.02%)p99.99( 7.95%)d99.99( 92.03%) 85. (0.00000) RY*(16) C 3 s( 0.06%)p46.95( 2.68%)d99.99( 97.26%) 86. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 95.79%)d 0.04( 4.21%) 87. (0.00000) RY*(18) C 3 s( 18.07%)p 3.68( 66.45%)d 0.86( 15.49%) 88. (0.00000) RY*(19) C 3 s( 90.89%)p 0.03( 2.56%)d 0.07( 6.55%) 89. (0.00000) RY*(20) C 3 s( 7.12%)p 2.04( 14.54%)d11.00( 78.33%) 90. (0.00000) RY*(21) C 3 s( 23.06%)p 0.26( 5.96%)d 3.08( 70.99%) 91. (0.00001) RY*(22) C 3 s( 2.01%)p14.96( 30.01%)d33.88( 67.98%) 92. (0.00648) RY*( 1) N 4 s( 0.37%)p99.99( 94.05%)d15.06( 5.58%) -0.0000 0.0038 0.0211 0.0569 0.0032 -0.0000 0.0066 0.0011 0.0005 -0.0502 0.9667 -0.0573 0.0061 -0.0000 -0.0000 -0.0000 -0.0000 -0.0007 -0.0004 0.0001 0.0001 -0.0000 0.0000 -0.0832 0.0807 -0.0958 0.1822 93. (0.00144) RY*( 2) N 4 s( 0.00%)p 1.00( 96.45%)d 0.04( 3.55%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0005 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0555 0.9138 -0.3273 -0.1387 -0.0001 -0.0000 0.0014 0.0003 -0.1799 0.0558 0.0000 0.0000 0.0000 -0.0000 94. (0.00118) RY*( 3) N 4 s( 0.17%)p99.99( 94.22%)d32.29( 5.61%) 0.0000 -0.0001 0.0367 0.0197 -0.0002 0.0277 0.9547 0.1512 0.0804 0.0015 -0.0042 0.0249 -0.0027 -0.0001 -0.0013 -0.0017 -0.0002 -0.2321 -0.0320 0.0123 0.0252 -0.0002 0.0003 0.0025 0.0011 0.0197 -0.0055 95. (0.00050) RY*( 4) N 4 s( 0.00%)p 1.00( 61.33%)d 0.63( 38.67%) -0.0000 -0.0000 0.0002 0.0001 -0.0000 -0.0002 0.0023 0.0003 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0037 0.2867 0.6550 -0.3195 -0.0006 -0.0001 -0.0092 -0.0236 0.3537 -0.5109 0.0001 -0.0000 0.0002 -0.0000 96. (0.00041) RY*( 5) N 4 s( 41.89%)p 0.21( 8.71%)d 1.18( 49.40%) 0.0000 -0.0147 0.5812 0.2815 -0.0403 -0.0012 -0.0353 -0.0025 -0.0034 0.0355 0.0599 -0.1806 -0.2198 0.0000 -0.0001 -0.0001 0.0001 0.0085 0.0011 -0.0008 -0.0016 -0.0001 0.0002 0.2549 -0.0396 0.6529 -0.0330 97. (0.00022) RY*( 6) N 4 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) -0.0000 0.0000 -0.0001 0.0002 0.0001 -0.0036 0.0271 0.0035 0.0025 -0.0000 0.0000 0.0016 0.0005 0.0018 0.0077 0.0177 0.0468 -0.0063 -0.0009 -0.4366 -0.8969 -0.0236 0.0308 -0.0000 -0.0000 -0.0006 -0.0002 98. (0.00017) RY*( 7) N 4 s( 14.22%)p 1.96( 27.83%)d 4.07( 57.95%) -0.0000 -0.0093 0.2884 -0.2374 -0.0509 0.0002 0.0109 -0.0099 0.0027 -0.0330 -0.1504 -0.5010 -0.0580 0.0000 0.0000 0.0000 0.0000 0.0017 -0.0008 -0.0003 -0.0006 -0.0000 0.0000 -0.6697 0.2647 -0.0098 0.2464 99. (0.00008) RY*( 8) N 4 s( 49.75%)p 0.03( 1.65%)d 0.98( 48.60%) 100. (0.00006) RY*( 9) N 4 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 101. (0.00004) RY*(10) N 4 s( 21.01%)p 1.89( 39.80%)d 1.86( 39.18%) 102. (0.00003) RY*(11) N 4 s( 0.00%)p 1.00( 12.38%)d 7.08( 87.62%) 103. (0.00000) RY*(12) N 4 s( 99.47%)p 0.00( 0.43%)d 0.00( 0.10%) 104. (0.00000) RY*(13) N 4 s( 0.00%)p 1.00( 5.78%)d16.30( 94.22%) 105. (0.00000) RY*(14) N 4 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 106. (0.00000) RY*(15) N 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 107. (0.00000) RY*(16) N 4 s( 69.18%)p 0.44( 30.66%)d 0.00( 0.16%) 108. (0.00000) RY*(17) N 4 s( 2.07%)p45.20( 93.75%)d 2.01( 4.18%) 109. (0.00000) RY*(18) N 4 s( 0.00%)p 1.00( 38.32%)d 1.61( 61.68%) 110. (0.00001) RY*(19) N 4 s( 0.02%)p99.99( 99.80%)d 9.10( 0.18%) 111. (0.00000) RY*(20) N 4 s( 0.79%)p 0.84( 0.67%)d99.99( 98.54%) 112. (0.00000) RY*(21) N 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 113. (0.00000) RY*(22) N 4 s( 1.06%)p 3.21( 3.41%)d89.85( 95.52%) 114. (0.00815) RY*( 1) C 5 s( 2.51%)p35.77( 89.93%)d 3.00( 7.55%) 0.0000 0.0114 0.1565 0.0212 0.0085 0.0001 0.0019 -0.0004 0.0004 -0.0615 -0.3139 -0.1276 0.1088 0.0137 0.8757 0.0441 -0.0036 0.0011 -0.0002 -0.0010 -0.0002 -0.1296 -0.0855 0.0377 -0.1530 -0.1312 -0.0968 115. (0.00574) RY*( 2) C 5 s( 0.30%)p99.99( 96.83%)d 9.73( 2.87%) -0.0000 0.0318 -0.0059 0.0413 -0.0141 0.0001 -0.0038 0.0001 -0.0025 -0.0198 -0.9132 0.0799 0.0590 0.0506 -0.3123 0.1205 -0.0971 0.0001 0.0028 -0.0015 0.0003 -0.0216 0.1637 -0.0139 0.0143 0.0009 0.0324 116. (0.00137) RY*( 3) C 5 s( 0.02%)p99.99( 48.73%)d99.99( 51.26%) -0.0000 0.0005 0.0047 0.0118 0.0003 -0.0035 -0.6937 0.0387 -0.0577 0.0003 -0.0027 0.0262 -0.0012 0.0009 0.0057 -0.0201 -0.0016 -0.3639 -0.2107 0.5734 -0.0798 0.0161 -0.0114 0.0108 -0.0081 0.0002 0.0070 117. (0.00111) RY*( 4) C 5 s( 24.51%)p 1.58( 38.68%)d 1.50( 36.81%) -0.0000 0.0045 0.4840 0.1025 0.0180 0.0001 -0.0165 0.0012 -0.0022 0.0077 0.1351 -0.4670 -0.0861 0.0133 -0.2054 0.3156 0.0268 -0.0058 -0.0040 0.0164 -0.0068 -0.2930 0.3858 0.0076 -0.1931 -0.3036 -0.0600 118. (0.00052) RY*( 5) C 5 s( 1.08%)p18.47( 19.99%)d72.92( 78.92%) -0.0000 0.0034 0.0953 0.0410 -0.0065 -0.0114 0.4065 -0.0010 0.1518 0.0026 0.0085 0.0953 -0.0227 0.0045 0.0014 -0.0080 -0.0417 -0.8028 -0.0037 0.0386 0.3698 0.0225 -0.0061 0.0445 -0.0270 -0.0191 0.0535 119. (0.00045) RY*( 6) C 5 s( 42.59%)p 0.76( 32.16%)d 0.59( 25.25%) -0.0000 0.0113 0.6038 -0.2430 -0.0464 0.0013 -0.0284 0.0022 -0.0130 0.0046 0.0259 0.4623 -0.1037 0.0191 0.0677 -0.2485 -0.1695 0.1071 -0.0015 -0.0038 -0.0523 -0.1021 0.1257 -0.0054 0.1835 -0.0513 0.4192 120. (0.00021) RY*( 7) C 5 s( 37.02%)p 0.41( 15.08%)d 1.29( 47.90%) -0.0000 0.0030 0.2972 0.5251 -0.0783 0.0016 -0.0405 -0.0031 -0.0146 0.0077 -0.0471 0.0812 -0.3188 0.0145 -0.1080 0.1517 -0.0598 0.0674 0.0207 -0.0328 -0.0155 0.1648 -0.6500 -0.0050 -0.1006 -0.1099 0.0275 121. (0.00013) RY*( 8) C 5 s( 14.62%)p 0.59( 8.67%)d 5.25( 76.71%) -0.0000 0.0093 0.3003 -0.2347 0.0292 0.0033 -0.0726 -0.0005 -0.0418 0.0121 0.0196 -0.0233 0.2073 0.0353 -0.0285 0.1342 -0.1248 0.0100 0.0877 -0.0694 0.0126 0.6614 0.0596 0.4539 -0.1994 0.1527 -0.2104 122. (0.00006) RY*( 9) C 5 s( 2.40%)p11.13( 26.77%)d29.45( 70.83%) 123. (0.00005) RY*(10) C 5 s( 7.52%)p 2.04( 15.32%)d10.26( 77.16%) 124. (0.00003) RY*(11) C 5 s( 17.96%)p 1.08( 19.46%)d 3.48( 62.58%) 125. (0.00003) RY*(12) C 5 s( 4.76%)p15.86( 75.54%)d 4.14( 19.70%) 126. (0.00000) RY*(13) C 5 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.10%) 127. (0.00001) RY*(14) C 5 s( 2.38%)p36.39( 86.55%)d 4.65( 11.07%) 128. (0.00000) RY*(15) C 5 s( 0.02%)p99.99( 7.29%)d99.99( 92.70%) 129. (0.00000) RY*(16) C 5 s( 0.06%)p50.99( 3.00%)d99.99( 96.94%) 130. (0.00000) RY*(17) C 5 s( 0.01%)p 1.00( 96.08%)d 0.04( 3.91%) 131. (0.00000) RY*(18) C 5 s( 19.20%)p 3.33( 63.96%)d 0.88( 16.83%) 132. (0.00000) RY*(19) C 5 s( 90.98%)p 0.03( 2.80%)d 0.07( 6.23%) 133. (0.00000) RY*(20) C 5 s( 3.58%)p 4.27( 15.29%)d22.67( 81.13%) 134. (0.00000) RY*(21) C 5 s( 26.43%)p 0.30( 7.87%)d 2.49( 65.70%) 135. (0.00001) RY*(22) C 5 s( 2.12%)p14.29( 30.36%)d31.77( 67.52%) 136. (0.00485) RY*( 1) C 6 s( 0.18%)p99.99( 88.75%)d60.68( 11.07%) -0.0000 0.0144 0.0361 -0.0178 0.0000 0.0010 -0.0346 0.0071 -0.0068 0.0042 0.7277 -0.0086 -0.0698 0.0295 -0.5817 0.1063 -0.0330 0.0117 -0.0001 -0.0073 0.0107 0.1085 -0.2625 -0.0436 0.0698 -0.0558 0.1409 137. (0.00169) RY*( 2) C 6 s( 2.39%)p39.57( 94.69%)d 1.22( 2.92%) -0.0000 -0.0165 0.1522 0.0011 0.0223 0.0027 -0.0343 0.0283 -0.0052 0.0332 0.6023 -0.1793 -0.1455 0.0183 0.7052 -0.1720 -0.0194 0.0060 -0.0162 -0.0367 0.0171 -0.0568 0.1331 -0.0238 0.0236 -0.0630 0.0350 138. (0.00119) RY*( 3) C 6 s( 45.75%)p 0.20( 9.00%)d 0.99( 45.25%) 0.0000 0.0061 0.6749 0.0072 0.0434 0.0021 0.0077 0.0262 -0.0053 -0.0196 -0.1940 -0.1030 0.1284 0.0030 0.0948 0.1224 -0.0107 0.0015 -0.0295 -0.0526 0.0115 0.5296 -0.2350 -0.0892 0.0489 -0.2673 0.1769 139. (0.00093) RY*( 4) C 6 s( 0.02%)p99.99( 77.81%)d99.99( 22.17%) 0.0000 0.0009 0.0099 -0.0035 0.0068 -0.0135 0.8573 0.1557 0.0965 -0.0011 0.0298 -0.0762 -0.0086 -0.0002 -0.0242 0.0429 -0.0160 0.0684 -0.1747 -0.4180 0.0334 -0.0248 0.0158 0.0271 -0.0051 0.0902 -0.0296 140. (0.00038) RY*( 5) C 6 s( 7.13%)p 8.31( 59.23%)d 4.72( 33.65%) 0.0000 -0.0006 0.1823 0.1949 0.0058 -0.0032 0.0247 -0.0359 0.0144 -0.0169 -0.0024 -0.5735 0.3524 -0.0032 -0.2477 -0.2074 0.1800 0.0987 0.0934 0.1341 0.0128 -0.1602 0.4359 -0.1101 0.1565 0.1175 0.1839 141. (0.00032) RY*( 6) C 6 s( 0.54%)p56.11( 30.56%)d99.99( 68.89%) 0.0000 0.0041 0.0666 -0.0303 -0.0086 -0.0062 0.2118 -0.3350 0.0429 -0.0070 0.0307 -0.2614 -0.0528 0.0026 0.0360 0.2043 -0.1775 -0.6071 0.0773 0.3088 -0.3209 0.0544 -0.0725 0.1718 -0.0495 0.2538 -0.1066 142. (0.00026) RY*( 7) C 6 s( 1.33%)p23.81( 31.59%)d50.57( 67.09%) -0.0000 -0.0024 0.0956 0.0633 -0.0102 0.0062 -0.0797 -0.0117 -0.0901 0.0024 0.0280 0.2932 0.1804 0.0034 -0.0799 -0.3408 0.2436 -0.5721 -0.3827 -0.2716 -0.2006 -0.1494 0.0864 -0.0613 0.0152 -0.1767 0.1347 143. (0.00020) RY*( 8) C 6 s( 0.28%)p99.99( 57.06%)d99.99( 42.66%) 0.0000 0.0062 -0.0158 -0.0198 0.0458 0.0110 -0.3547 0.2234 -0.1880 -0.0062 -0.0402 -0.3647 -0.1070 -0.0013 -0.0288 0.4486 -0.1057 -0.0381 -0.5141 -0.3049 -0.0040 -0.0107 0.1353 0.0724 -0.0026 0.1764 -0.1147 144. (0.00016) RY*( 9) C 6 s( 43.90%)p 0.12( 5.40%)d 1.16( 50.70%) -0.0000 0.0163 0.5472 -0.3718 -0.0333 0.0021 -0.0291 0.0192 -0.0019 -0.0112 0.0182 0.1894 0.0403 0.0232 -0.0713 0.0934 0.0212 0.1177 0.0490 0.0301 0.0558 -0.5178 0.0165 0.4459 -0.0755 0.1168 0.0147 145. (0.00009) RY*(10) C 6 s( 14.56%)p 3.63( 52.88%)d 2.24( 32.57%) 146. (0.00004) RY*(11) C 6 s( 24.27%)p 1.37( 33.29%)d 1.75( 42.43%) 147. (0.00003) RY*(12) C 6 s( 20.91%)p 1.68( 35.16%)d 2.10( 43.93%) 148. (0.00003) RY*(13) C 6 s( 2.48%)p14.09( 34.87%)d25.31( 62.65%) 149. (0.00001) RY*(14) C 6 s( 5.22%)p 5.73( 29.93%)d12.42( 64.85%) 150. (0.00000) RY*(15) C 6 s( 2.05%)p11.20( 22.95%)d36.59( 75.00%) 151. (0.00000) RY*(16) C 6 s( 2.31%)p 1.90( 4.38%)d40.46( 93.32%) 152. (0.00000) RY*(17) C 6 s( 5.10%)p13.60( 69.40%)d 5.00( 25.50%) 153. (0.00000) RY*(18) C 6 s( 0.01%)p99.99( 93.77%)d99.99( 6.21%) 154. (0.00000) RY*(19) C 6 s( 1.51%)p18.84( 28.52%)d46.23( 69.97%) 155. (0.00000) RY*(20) C 6 s( 0.21%)p56.40( 11.94%)d99.99( 87.85%) 156. (0.00000) RY*(21) C 6 s( 93.69%)p 0.04( 3.84%)d 0.03( 2.47%) 157. (0.00000) RY*(22) C 6 s( 26.31%)p 0.96( 25.19%)d 1.84( 48.50%) 158. (0.00102) RY*( 1) H 7 s( 99.80%)p 0.00( 0.20%) -0.0009 0.9990 0.0025 0.0355 0.0117 -0.0255 159. (0.00024) RY*( 2) H 7 s( 0.42%)p99.99( 99.58%) 0.0011 -0.0365 0.0538 0.9968 0.0442 -0.0148 160. (0.00016) RY*( 3) H 7 s( 86.11%)p 0.16( 13.89%) 0.0070 -0.0102 0.9279 -0.0638 0.1972 -0.3097 161. (0.00004) RY*( 4) H 7 s( 4.36%)p21.94( 95.64%) 162. (0.00005) RY*( 5) H 7 s( 9.36%)p 9.69( 90.64%) 163. (0.00057) RY*( 1) H 8 s( 99.21%)p 0.01( 0.79%) 0.0029 0.9960 0.0027 -0.0068 -0.0583 -0.0665 164. (0.00015) RY*( 2) H 8 s( 93.13%)p 0.07( 6.87%) 0.0031 -0.0231 0.9647 0.0000 -0.2461 -0.0904 165. (0.00015) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 0.0001 0.0063 -0.0007 1.0000 -0.0007 -0.0073 166. (0.00005) RY*( 4) H 8 s( 5.34%)p17.72( 94.66%) 167. (0.00004) RY*( 5) H 8 s( 2.35%)p41.48( 97.65%) 168. (0.00057) RY*( 1) H 9 s( 99.21%)p 0.01( 0.79%) 0.0029 0.9960 0.0027 -0.0068 -0.0583 0.0665 169. (0.00015) RY*( 2) H 9 s( 93.13%)p 0.07( 6.87%) 0.0031 -0.0231 0.9647 0.0000 -0.2461 0.0904 170. (0.00015) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 0.0001 0.0063 -0.0007 1.0000 -0.0007 0.0073 171. (0.00005) RY*( 4) H 9 s( 5.34%)p17.72( 94.66%) 172. (0.00004) RY*( 5) H 9 s( 2.35%)p41.48( 97.65%) 173. (0.00102) RY*( 1) H 10 s( 99.80%)p 0.00( 0.20%) -0.0009 0.9990 0.0025 0.0355 0.0117 0.0255 174. (0.00024) RY*( 2) H 10 s( 0.42%)p99.99( 99.58%) 0.0011 -0.0365 0.0538 0.9968 0.0442 0.0148 175. (0.00016) RY*( 3) H 10 s( 86.11%)p 0.16( 13.89%) 0.0070 -0.0102 0.9279 -0.0638 0.1972 0.3097 176. (0.00004) RY*( 4) H 10 s( 4.36%)p21.94( 95.64%) 177. (0.00005) RY*( 5) H 10 s( 9.36%)p 9.69( 90.64%) 178. (0.00289) RY*( 1) N 11 s( 2.39%)p37.69( 90.11%)d 3.13( 7.50%) 0.0000 -0.0103 0.1259 -0.0891 0.0042 -0.0371 0.9437 -0.0664 0.0202 -0.0019 0.0655 -0.0046 -0.0119 0.0000 0.0000 -0.0000 0.0000 0.2492 0.0963 -0.0000 0.0000 -0.0000 0.0000 -0.0284 0.0236 0.0410 -0.0231 179. (0.00242) RY*( 2) N 11 s( 0.00%)p 1.00( 94.65%)d 0.06( 5.35%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0194 0.9670 -0.0657 -0.0815 0.0000 -0.0000 0.1018 -0.0594 0.0405 0.1949 0.0000 -0.0000 -0.0000 -0.0000 180. (0.00033) RY*( 3) N 11 s( 10.24%)p 4.21( 43.05%)d 4.56( 46.71%) 0.0000 -0.0154 0.2865 -0.1368 -0.0362 -0.0184 -0.0692 0.0134 0.0029 0.0390 0.4677 0.4075 0.1972 0.0000 -0.0000 -0.0000 0.0000 -0.0841 -0.0167 -0.0000 0.0000 0.0000 0.0000 -0.6313 0.1600 -0.1862 0.0308 181. (0.00024) RY*( 4) N 11 s( 0.00%)p 1.00( 13.39%)d 6.47( 86.61%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 -0.0294 -0.2996 0.2080 0.0000 0.0000 0.2470 -0.1383 0.8594 -0.2178 -0.0000 0.0000 0.0000 0.0000 182. (0.00019) RY*( 5) N 11 s( 39.38%)p 1.03( 40.63%)d 0.51( 19.99%) -0.0000 -0.0223 0.6031 -0.1715 0.0132 0.0080 -0.0442 -0.0107 0.0001 -0.0365 -0.5842 0.2480 -0.0022 -0.0000 -0.0000 0.0000 -0.0000 -0.1161 -0.0319 0.0000 -0.0000 -0.0000 -0.0000 -0.0523 0.0694 0.4204 -0.0340 183. (0.00009) RY*( 6) N 11 s( 0.00%)p 1.00( 1.02%)d97.30( 98.98%) 184. (0.00007) RY*( 7) N 11 s( 3.73%)p19.49( 72.75%)d 6.30( 23.51%) 185. (0.00004) RY*( 8) N 11 s( 40.78%)p 0.98( 40.07%)d 0.47( 19.15%) 186. (0.00001) RY*( 9) N 11 s( 0.52%)p89.74( 46.98%)d99.99( 52.49%) 187. (0.00000) RY*(10) N 11 s( 0.62%)p99.99( 99.27%)d 0.17( 0.10%) 188. (0.00001) RY*(11) N 11 s( 0.00%)p 1.00( 90.05%)d 0.11( 9.95%) 189. (0.00000) RY*(12) N 11 s( 0.00%)p 1.00( 95.86%)d 0.04( 4.14%) 190. (0.00000) RY*(13) N 11 s( 0.45%)p31.67( 14.13%)d99.99( 85.42%) 191. (0.00000) RY*(14) N 11 s( 0.06%)p19.42( 1.15%)d99.99( 98.79%) 192. (0.00000) RY*(15) N 11 s( 0.86%)p99.99( 96.71%)d 2.85( 2.44%) 193. (0.00000) RY*(16) N 11 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 194. (0.00001) RY*(17) N 11 s( 95.35%)p 0.01( 0.67%)d 0.04( 3.98%) 195. (0.00000) RY*(18) N 11 s( 0.00%)p 1.00( 4.91%)d19.37( 95.09%) 196. (0.00000) RY*(19) N 11 s( 99.73%)p 0.00( 0.15%)d 0.00( 0.12%) 197. (0.00000) RY*(20) N 11 s( 0.44%)p 4.49( 1.99%)d99.99( 97.56%) 198. (0.00001) RY*(21) N 11 s( 5.47%)p 9.54( 52.17%)d 7.75( 42.37%) 199. (0.00000) RY*(22) N 11 s( 0.18%)p 2.40( 0.43%)d99.99( 99.39%) 200. (0.00084) RY*( 1) H 12 s( 89.61%)p 0.12( 10.39%) -0.0028 0.9464 0.0217 -0.1529 -0.2828 0.0231 201. (0.00052) RY*( 2) H 12 s( 8.69%)p10.50( 91.31%) 0.0051 -0.1867 0.2281 -0.9406 -0.1093 -0.1278 202. (0.00021) RY*( 3) H 12 s( 86.04%)p 0.16( 13.96%) 0.0041 0.0179 0.9274 0.1694 0.0659 0.3264 203. (0.00011) RY*( 4) H 12 s( 7.26%)p12.77( 92.74%) -0.0002 0.2579 0.0785 -0.0844 0.8843 -0.3718 204. (0.00002) RY*( 5) H 12 s( 8.42%)p10.87( 91.58%) 205. (0.00084) RY*( 1) H 13 s( 89.61%)p 0.12( 10.39%) -0.0028 0.9464 0.0217 -0.1529 -0.2828 -0.0231 206. (0.00052) RY*( 2) H 13 s( 8.69%)p10.50( 91.31%) 0.0051 -0.1867 0.2281 -0.9406 -0.1093 0.1278 207. (0.00021) RY*( 3) H 13 s( 86.04%)p 0.16( 13.96%) 0.0041 0.0179 0.9274 0.1694 0.0659 -0.3264 208. (0.00011) RY*( 4) H 13 s( 7.26%)p12.77( 92.74%) -0.0002 0.2579 0.0785 -0.0844 0.8843 0.3718 209. (0.00002) RY*( 5) H 13 s( 8.42%)p10.87( 91.58%) 210. (0.02357) BD*( 1) C 1 - C 2 ( 48.79%) 0.6985* C 1 s( 35.59%)p 1.81( 64.36%)d 0.00( 0.05%) -0.0000 -0.5965 -0.0072 0.0016 0.0001 0.0013 0.0005 -0.0000 -0.0003 0.3783 0.0248 -0.0050 -0.0009 -0.7069 0.0045 0.0071 0.0010 0.0004 0.0000 -0.0002 -0.0001 0.0123 -0.0080 0.0073 0.0066 -0.0149 -0.0000 ( 51.21%) -0.7156* C 2 s( 34.73%)p 1.87( 65.12%)d 0.00( 0.15%) -0.0001 -0.5893 0.0055 -0.0000 -0.0015 0.0004 -0.0002 -0.0003 -0.0000 -0.4518 0.0352 0.0020 0.0021 0.6675 0.0030 -0.0144 0.0026 0.0002 -0.0000 -0.0002 0.0001 0.0168 0.0103 0.0191 -0.0049 -0.0260 -0.0009 211. (0.02358) BD*( 1) C 1 - C 6 ( 48.79%) 0.6985* C 1 s( 35.59%)p 1.81( 64.36%)d 0.00( 0.05%) -0.0000 -0.5965 -0.0072 0.0016 0.0001 0.0027 0.0005 -0.0000 -0.0002 0.3783 0.0247 -0.0050 -0.0009 0.7069 -0.0045 -0.0071 -0.0010 0.0003 0.0000 0.0002 0.0001 -0.0123 0.0080 0.0073 0.0066 -0.0149 -0.0000 ( 51.21%) -0.7156* C 6 s( 34.73%)p 1.87( 65.12%)d 0.00( 0.15%) -0.0001 -0.5893 0.0055 -0.0000 -0.0015 0.0033 -0.0001 -0.0003 -0.0000 -0.4518 0.0352 0.0019 0.0021 -0.6675 -0.0030 0.0144 -0.0026 0.0001 -0.0001 0.0002 -0.0001 -0.0168 -0.0103 0.0191 -0.0049 -0.0260 -0.0009 212. (0.40354) BD*( 2) C 1 - C 6 ( 56.34%) 0.7506* C 1 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 -0.0066 -0.0046 0.0000 -0.0002 0.9994 0.0166 0.0155 0.0067 -0.0153 -0.0044 0.0013 -0.0009 -0.0010 0.0018 0.0014 0.0010 -0.0170 -0.0033 -0.0092 0.0037 0.0001 0.0003 -0.0012 -0.0018 0.0012 0.0016 ( 43.66%) -0.6608* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0008 -0.0029 -0.0006 -0.0002 0.9994 0.0218 0.0154 0.0044 -0.0013 -0.0013 -0.0010 0.0004 0.0050 -0.0011 -0.0008 0.0002 -0.0037 0.0007 0.0186 0.0033 -0.0001 -0.0001 -0.0014 0.0009 0.0003 0.0001 213. (0.02038) BD*( 1) C 1 - N 11 ( 59.70%) 0.7727* C 1 s( 28.56%)p 2.50( 71.36%)d 0.00( 0.08%) -0.0001 0.5339 -0.0216 0.0038 0.0001 0.0163 -0.0052 0.0005 -0.0013 0.8438 -0.0359 -0.0065 -0.0038 -0.0000 0.0000 0.0000 0.0000 0.0009 -0.0030 -0.0001 0.0000 0.0000 0.0000 -0.0236 0.0036 -0.0055 0.0141 ( 40.30%) -0.6348* N 11 s( 38.52%)p 1.59( 61.27%)d 0.01( 0.21%) 0.0001 0.6206 -0.0059 -0.0050 -0.0000 -0.0232 -0.0005 0.0028 0.0015 -0.7821 0.0176 0.0131 -0.0016 -0.0000 0.0000 -0.0000 0.0000 0.0129 -0.0003 0.0000 0.0000 -0.0000 0.0000 -0.0415 -0.0012 -0.0131 -0.0031 214. (0.02459) BD*( 1) C 2 - C 3 ( 48.75%) 0.6982* C 2 s( 35.96%)p 1.78( 63.92%)d 0.00( 0.12%) 0.0001 -0.5994 0.0178 0.0004 0.0001 -0.0006 -0.0000 -0.0002 -0.0001 0.7983 -0.0237 -0.0088 -0.0001 0.0115 0.0343 -0.0063 0.0011 -0.0001 0.0001 -0.0003 0.0001 -0.0099 0.0003 0.0304 0.0035 0.0014 0.0110 ( 51.25%) -0.7159* C 3 s( 38.90%)p 1.57( 60.99%)d 0.00( 0.11%) -0.0001 -0.6237 0.0068 0.0047 0.0002 -0.0012 0.0000 -0.0000 0.0000 -0.7791 0.0134 0.0148 0.0003 -0.0259 0.0417 -0.0034 0.0023 0.0001 -0.0001 -0.0001 0.0000 0.0037 -0.0027 0.0302 -0.0043 0.0077 0.0095 215. (0.30948) BD*( 2) C 2 - C 3 ( 43.93%) 0.6628* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0006 0.0017 0.0005 0.0001 -0.9994 -0.0263 -0.0159 -0.0037 -0.0003 0.0020 0.0008 -0.0003 0.0008 0.0003 -0.0004 0.0002 0.0107 0.0054 0.0136 0.0004 0.0001 -0.0001 0.0008 -0.0004 -0.0007 0.0003 ( 56.07%) -0.7488* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0002 0.0007 0.0005 0.0001 -0.9993 -0.0283 -0.0153 -0.0054 0.0015 0.0005 0.0008 -0.0002 -0.0009 0.0000 0.0004 -0.0002 -0.0184 -0.0023 0.0065 0.0007 -0.0002 0.0001 0.0006 -0.0006 -0.0003 0.0003 216. (0.01359) BD*( 1) C 2 - H 10 ( 39.66%) 0.6298* C 2 s( 29.15%)p 2.43( 70.80%)d 0.00( 0.04%) 0.0004 -0.5396 -0.0188 -0.0002 0.0013 -0.0009 0.0011 0.0004 0.0002 -0.3947 -0.0123 0.0011 0.0021 -0.7430 -0.0004 -0.0007 0.0036 0.0004 -0.0003 0.0005 -0.0004 -0.0096 -0.0110 0.0075 -0.0016 -0.0104 -0.0073 ( 60.34%) -0.7768* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 -0.0008 0.0003 0.0098 0.0189 217. (0.01536) BD*( 1) C 3 - N 4 ( 58.97%) 0.7679* C 3 s( 32.09%)p 2.11( 67.79%)d 0.00( 0.12%) 0.0001 0.5657 -0.0290 0.0050 0.0002 0.0001 0.0001 0.0000 0.0001 -0.4281 0.0712 -0.0057 0.0015 -0.6994 0.0169 0.0097 0.0019 0.0000 -0.0001 0.0001 -0.0000 0.0171 0.0110 -0.0145 0.0060 0.0229 -0.0001 ( 41.03%) -0.6406* N 4 s( 35.31%)p 1.82( 64.33%)d 0.01( 0.35%) -0.0001 0.5940 -0.0164 0.0009 -0.0001 0.0003 0.0000 0.0000 -0.0000 0.3811 0.0157 -0.0049 0.0003 0.7046 -0.0366 -0.0070 0.0006 0.0000 0.0000 0.0000 0.0000 0.0460 0.0070 -0.0328 0.0019 0.0172 0.0027 218. (0.02438) BD*( 1) C 3 - H 9 ( 40.38%) 0.6355* C 3 s( 28.94%)p 2.45( 71.00%)d 0.00( 0.07%) 0.0005 -0.5373 -0.0256 -0.0010 0.0000 0.0012 0.0001 0.0000 0.0001 0.4520 0.0013 0.0015 -0.0012 -0.7106 -0.0282 0.0020 0.0012 -0.0000 -0.0000 0.0001 -0.0001 0.0217 0.0022 -0.0008 0.0034 -0.0128 -0.0024 ( 59.62%) -0.7721* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0012 -0.0009 -0.0000 -0.0100 0.0170 219. (0.01536) BD*( 1) N 4 - C 5 ( 41.03%) 0.6406* N 4 s( 35.31%)p 1.82( 64.33%)d 0.01( 0.35%) 0.0001 -0.5940 0.0164 -0.0009 0.0001 -0.0007 0.0000 -0.0000 0.0000 -0.3811 -0.0157 0.0049 -0.0003 0.7046 -0.0366 -0.0070 0.0006 -0.0000 -0.0000 0.0000 0.0000 0.0460 0.0070 0.0328 -0.0019 -0.0172 -0.0027 ( 58.97%) -0.7679* C 5 s( 32.09%)p 2.11( 67.79%)d 0.00( 0.12%) -0.0001 -0.5657 0.0290 -0.0050 -0.0002 -0.0002 -0.0001 -0.0000 -0.0001 0.4281 -0.0712 0.0057 -0.0015 -0.6994 0.0169 0.0097 0.0019 -0.0000 0.0001 0.0001 -0.0000 0.0171 0.0110 0.0145 -0.0060 -0.0229 0.0001 220. (0.40867) BD*( 2) N 4 - C 5 ( 38.78%) 0.6227* N 4 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) -0.0000 0.0001 -0.0001 -0.0002 -0.0000 -0.9982 0.0163 -0.0090 0.0019 0.0012 -0.0001 -0.0001 0.0000 -0.0003 -0.0001 -0.0002 -0.0001 -0.0567 -0.0008 0.0019 0.0040 -0.0000 -0.0000 0.0000 -0.0001 -0.0001 0.0000 ( 61.22%) -0.7824* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 0.0001 0.0003 -0.0004 0.0001 -0.9994 -0.0161 -0.0163 -0.0062 0.0004 -0.0000 -0.0003 -0.0000 0.0005 0.0000 -0.0002 0.0003 0.0021 0.0042 -0.0228 -0.0036 -0.0002 0.0000 -0.0001 0.0001 -0.0001 0.0001 221. (0.02459) BD*( 1) C 5 - C 6 ( 51.25%) 0.7159* C 5 s( 38.90%)p 1.57( 60.99%)d 0.00( 0.11%) 0.0001 0.6237 -0.0068 -0.0047 -0.0002 0.0003 -0.0000 0.0000 -0.0000 0.7791 -0.0134 -0.0148 -0.0003 -0.0259 0.0417 -0.0034 0.0023 -0.0001 0.0001 -0.0001 0.0000 0.0037 -0.0027 -0.0302 0.0043 -0.0077 -0.0095 ( 48.75%) -0.6982* C 6 s( 35.96%)p 1.78( 63.92%)d 0.00( 0.12%) -0.0001 0.5994 -0.0178 -0.0004 -0.0001 -0.0016 -0.0000 0.0002 0.0001 -0.7983 0.0238 0.0088 0.0001 0.0114 0.0343 -0.0063 0.0011 0.0001 -0.0001 -0.0003 0.0001 -0.0099 0.0003 -0.0304 -0.0035 -0.0014 -0.0110 222. (0.02438) BD*( 1) C 5 - H 8 ( 40.38%) 0.6355* C 5 s( 28.94%)p 2.45( 71.00%)d 0.00( 0.07%) -0.0005 0.5373 0.0256 0.0010 -0.0000 -0.0005 -0.0001 -0.0000 -0.0001 -0.4520 -0.0013 -0.0015 0.0012 -0.7106 -0.0282 0.0020 0.0012 0.0000 0.0000 0.0002 -0.0001 0.0217 0.0022 0.0008 -0.0034 0.0128 0.0024 ( 59.62%) -0.7721* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0012 0.0009 0.0000 0.0100 0.0170 223. (0.01359) BD*( 1) C 6 - H 7 ( 39.66%) 0.6298* C 6 s( 29.15%)p 2.43( 70.80%)d 0.00( 0.04%) -0.0004 0.5396 0.0188 0.0001 -0.0013 0.0038 -0.0010 -0.0004 -0.0002 0.3947 0.0123 -0.0011 -0.0021 -0.7430 -0.0004 -0.0007 0.0036 -0.0004 0.0003 0.0006 -0.0004 -0.0096 -0.0110 -0.0075 0.0016 0.0104 0.0073 ( 60.34%) -0.7768* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 0.0008 -0.0003 -0.0098 0.0189 224. (0.00794) BD*( 1) N 11 - H 12 ( 30.89%) 0.5558* N 11 s( 26.24%)p 2.80( 73.57%)d 0.01( 0.19%) 0.0003 -0.5122 -0.0037 -0.0028 0.0001 0.2565 -0.0006 0.0016 -0.0007 -0.4129 0.0250 -0.0048 0.0008 -0.7062 0.0126 0.0008 0.0006 0.0141 0.0001 0.0319 -0.0007 -0.0113 -0.0061 -0.0012 -0.0005 -0.0224 -0.0014 ( 69.11%) -0.8313* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0027 -0.0003 -0.0080 0.0068 0.0164 225. (0.00794) BD*( 1) N 11 - H 13 ( 30.89%) 0.5558* N 11 s( 26.24%)p 2.80( 73.57%)d 0.01( 0.19%) 0.0003 -0.5122 -0.0037 -0.0028 0.0001 0.2565 -0.0006 0.0016 -0.0007 -0.4129 0.0250 -0.0048 0.0008 0.7062 -0.0126 -0.0008 -0.0006 0.0141 0.0001 -0.0319 0.0007 0.0113 0.0061 -0.0012 -0.0005 -0.0224 -0.0014 ( 69.11%) -0.8313* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0027 -0.0003 -0.0080 0.0068 -0.0164 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 31.5 270.1 29.8 269.8 1.8 -- -- -- 2. BD ( 1) C 1 - C 6 148.5 270.1 150.2 269.6 1.8 -- -- -- 3. BD ( 2) C 1 - C 6 148.5 270.1 90.2 178.9 90.4 90.2 179.8 90.0 4. BD ( 1) C 1 - N 11 90.0 87.9 90.0 89.3 1.4 -- -- -- 5. BD ( 1) C 2 - C 3 92.5 270.0 -- -- -- 91.1 89.9 3.6 6. BD ( 2) C 2 - C 3 92.5 270.0 89.9 179.9 90.1 90.0 179.9 89.9 8. BD ( 1) C 3 - N 4 148.0 270.0 151.7 270.0 3.7 30.7 89.9 1.3 10. BD ( 1) N 4 - C 5 148.0 90.0 149.3 89.9 1.3 28.3 270.1 3.7 11. BD ( 2) N 4 - C 5 148.0 90.0 90.0 359.9 90.0 90.0 0.0 90.0 12. BD ( 1) C 5 - C 6 92.5 90.0 88.9 90.0 3.6 -- -- -- 24. LP ( 1) N 4 -- -- 90.0 269.9 -- -- -- -- 25. LP ( 1) N 11 -- -- 90.0 12.4 -- -- -- -- 212. BD*( 2) C 1 - C 6 148.5 270.1 90.2 178.9 90.4 90.2 179.8 90.0 215. BD*( 2) C 2 - C 3 92.5 270.0 89.9 179.9 90.1 90.0 179.9 89.9 220. BD*( 2) N 4 - C 5 148.0 90.0 90.0 359.9 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 70. RY*( 1) C 3 2.30 1.86 0.059 1. BD ( 1) C 1 - C 2 / 73. RY*( 4) C 3 1.08 2.00 0.042 1. BD ( 1) C 1 - C 2 /136. RY*( 1) C 6 1.56 2.09 0.051 1. BD ( 1) C 1 - C 2 /179. RY*( 2) N 11 0.90 1.57 0.034 1. BD ( 1) C 1 - C 2 /211. BD*( 1) C 1 - C 6 3.70 1.26 0.061 1. BD ( 1) C 1 - C 2 /213. BD*( 1) C 1 - N 11 1.32 1.14 0.035 1. BD ( 1) C 1 - C 2 /214. BD*( 1) C 2 - C 3 2.66 1.28 0.052 1. BD ( 1) C 1 - C 2 /216. BD*( 1) C 2 - H 10 1.02 1.12 0.030 1. BD ( 1) C 1 - C 2 /218. BD*( 1) C 3 - H 9 2.04 1.13 0.043 1. BD ( 1) C 1 - C 2 /223. BD*( 1) C 6 - H 7 2.58 1.12 0.048 1. BD ( 1) C 1 - C 2 /225. BD*( 1) N 11 - H 13 2.01 1.11 0.042 2. BD ( 1) C 1 - C 6 / 48. RY*( 1) C 2 1.57 2.09 0.051 2. BD ( 1) C 1 - C 6 /114. RY*( 1) C 5 2.30 1.86 0.059 2. BD ( 1) C 1 - C 6 /117. RY*( 4) C 5 1.16 2.01 0.043 2. BD ( 1) C 1 - C 6 /179. RY*( 2) N 11 0.91 1.57 0.034 2. BD ( 1) C 1 - C 6 /210. BD*( 1) C 1 - C 2 3.70 1.26 0.061 2. BD ( 1) C 1 - C 6 /213. BD*( 1) C 1 - N 11 1.32 1.14 0.035 2. BD ( 1) C 1 - C 6 /216. BD*( 1) C 2 - H 10 2.58 1.12 0.048 2. BD ( 1) C 1 - C 6 /221. BD*( 1) C 5 - C 6 2.66 1.28 0.052 2. BD ( 1) C 1 - C 6 /222. BD*( 1) C 5 - H 8 2.04 1.13 0.043 2. BD ( 1) C 1 - C 6 /223. BD*( 1) C 6 - H 7 1.02 1.12 0.030 2. BD ( 1) C 1 - C 6 /224. BD*( 1) N 11 - H 12 2.01 1.11 0.042 3. BD ( 2) C 1 - C 6 / 51. RY*( 4) C 2 1.38 0.75 0.032 3. BD ( 2) C 1 - C 6 /118. RY*( 5) C 5 0.86 1.95 0.041 3. BD ( 2) C 1 - C 6 /178. RY*( 1) N 11 1.49 0.80 0.034 3. BD ( 2) C 1 - C 6 /212. BD*( 2) C 1 - C 6 1.32 0.28 0.017 3. BD ( 2) C 1 - C 6 /215. BD*( 2) C 2 - C 3 13.96 0.29 0.057 3. BD ( 2) C 1 - C 6 /220. BD*( 2) N 4 - C 5 32.66 0.27 0.084 4. BD ( 1) C 1 - N 11 / 48. RY*( 1) C 2 0.67 2.22 0.034 4. BD ( 1) C 1 - N 11 /136. RY*( 1) C 6 0.67 2.22 0.034 4. BD ( 1) C 1 - N 11 /210. BD*( 1) C 1 - C 2 1.55 1.38 0.042 4. BD ( 1) C 1 - N 11 /211. BD*( 1) C 1 - C 6 1.55 1.38 0.042 4. BD ( 1) C 1 - N 11 /214. BD*( 1) C 2 - C 3 1.18 1.40 0.036 4. BD ( 1) C 1 - N 11 /221. BD*( 1) C 5 - C 6 1.18 1.40 0.036 5. BD ( 1) C 2 - C 3 / 26. RY*( 1) C 1 0.80 1.97 0.036 5. BD ( 1) C 2 - C 3 / 27. RY*( 2) C 1 1.80 2.01 0.054 5. BD ( 1) C 2 - C 3 / 92. RY*( 1) N 4 0.97 1.62 0.035 5. BD ( 1) C 2 - C 3 / 93. RY*( 2) N 4 0.98 1.86 0.038 5. BD ( 1) C 2 - C 3 /210. BD*( 1) C 1 - C 2 2.89 1.26 0.054 5. BD ( 1) C 2 - C 3 /213. BD*( 1) C 1 - N 11 4.52 1.14 0.064 5. BD ( 1) C 2 - C 3 /216. BD*( 1) C 2 - H 10 1.30 1.13 0.034 5. BD ( 1) C 2 - C 3 /217. BD*( 1) C 3 - N 4 1.62 1.25 0.040 5. BD ( 1) C 2 - C 3 /218. BD*( 1) C 3 - H 9 0.89 1.13 0.028 6. BD ( 2) C 2 - C 3 / 94. RY*( 3) N 4 0.90 0.75 0.025 6. BD ( 2) C 2 - C 3 /212. BD*( 2) C 1 - C 6 24.88 0.28 0.076 6. BD ( 2) C 2 - C 3 /215. BD*( 2) C 2 - C 3 0.66 0.28 0.012 6. BD ( 2) C 2 - C 3 /220. BD*( 2) N 4 - C 5 13.11 0.27 0.055 7. BD ( 1) C 2 - H 10 / 26. RY*( 1) C 1 1.47 1.78 0.046 7. BD ( 1) C 2 - H 10 / 30. RY*( 5) C 1 0.63 3.26 0.040 7. BD ( 1) C 2 - H 10 / 71. RY*( 2) C 3 1.72 1.67 0.048 7. BD ( 1) C 2 - H 10 / 76. RY*( 7) C 3 0.57 3.42 0.040 7. BD ( 1) C 2 - H 10 /210. BD*( 1) C 1 - C 2 0.62 1.08 0.023 7. BD ( 1) C 2 - H 10 /211. BD*( 1) C 1 - C 6 3.85 1.08 0.057 7. BD ( 1) C 2 - H 10 /214. BD*( 1) C 2 - C 3 0.85 1.10 0.027 7. BD ( 1) C 2 - H 10 /217. BD*( 1) C 3 - N 4 4.47 1.07 0.062 8. BD ( 1) C 3 - N 4 / 49. RY*( 2) C 2 1.23 1.99 0.044 8. BD ( 1) C 3 - N 4 /115. RY*( 2) C 5 3.87 1.96 0.078 8. BD ( 1) C 3 - N 4 /214. BD*( 1) C 2 - C 3 1.81 1.38 0.045 8. BD ( 1) C 3 - N 4 /216. BD*( 1) C 2 - H 10 1.62 1.23 0.040 8. BD ( 1) C 3 - N 4 /219. BD*( 1) N 4 - C 5 0.87 1.36 0.031 8. BD ( 1) C 3 - N 4 /222. BD*( 1) C 5 - H 8 2.46 1.24 0.049 9. BD ( 1) C 3 - H 9 / 48. RY*( 1) C 2 1.61 1.90 0.050 9. BD ( 1) C 3 - H 9 / 92. RY*( 1) N 4 1.44 1.42 0.040 9. BD ( 1) C 3 - H 9 /210. BD*( 1) C 1 - C 2 3.80 1.07 0.057 9. BD ( 1) C 3 - H 9 /219. BD*( 1) N 4 - C 5 4.70 1.06 0.063 10. BD ( 1) N 4 - C 5 / 71. RY*( 2) C 3 3.87 1.96 0.078 10. BD ( 1) N 4 - C 5 /137. RY*( 2) C 6 1.23 1.99 0.044 10. BD ( 1) N 4 - C 5 /217. BD*( 1) C 3 - N 4 0.87 1.36 0.031 10. BD ( 1) N 4 - C 5 /218. BD*( 1) C 3 - H 9 2.46 1.24 0.049 10. BD ( 1) N 4 - C 5 /221. BD*( 1) C 5 - C 6 1.81 1.38 0.045 10. BD ( 1) N 4 - C 5 /223. BD*( 1) C 6 - H 7 1.62 1.23 0.040 11. BD ( 2) N 4 - C 5 / 72. RY*( 3) C 3 1.85 1.53 0.051 11. BD ( 2) N 4 - C 5 /212. BD*( 2) C 1 - C 6 11.16 0.31 0.054 11. BD ( 2) N 4 - C 5 /215. BD*( 2) C 2 - C 3 29.40 0.31 0.087 12. BD ( 1) C 5 - C 6 / 26. RY*( 1) C 1 0.76 1.97 0.035 12. BD ( 1) C 5 - C 6 / 27. RY*( 2) C 1 1.83 2.01 0.054 12. BD ( 1) C 5 - C 6 / 92. RY*( 1) N 4 0.97 1.62 0.035 12. BD ( 1) C 5 - C 6 / 93. RY*( 2) N 4 0.98 1.86 0.038 12. BD ( 1) C 5 - C 6 /211. BD*( 1) C 1 - C 6 2.89 1.26 0.054 12. BD ( 1) C 5 - C 6 /213. BD*( 1) C 1 - N 11 4.52 1.14 0.064 12. BD ( 1) C 5 - C 6 /219. BD*( 1) N 4 - C 5 1.62 1.25 0.040 12. BD ( 1) C 5 - C 6 /222. BD*( 1) C 5 - H 8 0.89 1.13 0.028 12. BD ( 1) C 5 - C 6 /223. BD*( 1) C 6 - H 7 1.30 1.13 0.034 13. BD ( 1) C 5 - H 8 / 92. RY*( 1) N 4 1.44 1.42 0.040 13. BD ( 1) C 5 - H 8 /136. RY*( 1) C 6 1.61 1.90 0.050 13. BD ( 1) C 5 - H 8 /211. BD*( 1) C 1 - C 6 3.80 1.07 0.057 13. BD ( 1) C 5 - H 8 /217. BD*( 1) C 3 - N 4 4.70 1.06 0.063 14. BD ( 1) C 6 - H 7 / 26. RY*( 1) C 1 1.48 1.78 0.046 14. BD ( 1) C 6 - H 7 / 30. RY*( 5) C 1 0.64 3.26 0.041 14. BD ( 1) C 6 - H 7 /115. RY*( 2) C 5 1.72 1.67 0.048 14. BD ( 1) C 6 - H 7 /120. RY*( 7) C 5 0.57 3.42 0.040 14. BD ( 1) C 6 - H 7 /210. BD*( 1) C 1 - C 2 3.85 1.08 0.057 14. BD ( 1) C 6 - H 7 /211. BD*( 1) C 1 - C 6 0.62 1.08 0.023 14. BD ( 1) C 6 - H 7 /219. BD*( 1) N 4 - C 5 4.47 1.07 0.062 14. BD ( 1) C 6 - H 7 /221. BD*( 1) C 5 - C 6 0.85 1.10 0.027 15. BD ( 1) N 11 - H 12 / 26. RY*( 1) C 1 0.68 1.92 0.032 15. BD ( 1) N 11 - H 12 / 27. RY*( 2) C 1 1.33 1.96 0.046 15. BD ( 1) N 11 - H 12 /211. BD*( 1) C 1 - C 6 4.12 1.21 0.063 16. BD ( 1) N 11 - H 13 / 26. RY*( 1) C 1 0.71 1.92 0.033 16. BD ( 1) N 11 - H 13 / 27. RY*( 2) C 1 1.30 1.96 0.045 16. BD ( 1) N 11 - H 13 /210. BD*( 1) C 1 - C 2 4.12 1.21 0.063 17. CR ( 1) C 1 / 49. RY*( 2) C 2 1.58 11.27 0.119 17. CR ( 1) C 1 /137. RY*( 2) C 6 1.58 11.27 0.119 17. CR ( 1) C 1 /210. BD*( 1) C 1 - C 2 0.59 10.64 0.071 17. CR ( 1) C 1 /211. BD*( 1) C 1 - C 6 0.59 10.64 0.071 17. CR ( 1) C 1 /214. BD*( 1) C 2 - C 3 0.51 10.66 0.066 17. CR ( 1) C 1 /221. BD*( 1) C 5 - C 6 0.51 10.66 0.066 18. CR ( 1) C 2 / 26. RY*( 1) C 1 0.54 11.29 0.070 18. CR ( 1) C 2 / 27. RY*( 2) C 1 1.83 11.32 0.129 18. CR ( 1) C 2 / 71. RY*( 2) C 3 1.41 11.17 0.112 18. CR ( 1) C 2 /211. BD*( 1) C 1 - C 6 0.76 10.58 0.080 18. CR ( 1) C 2 /213. BD*( 1) C 1 - N 11 0.78 10.46 0.081 18. CR ( 1) C 2 /217. BD*( 1) C 3 - N 4 0.65 10.57 0.074 19. CR ( 1) C 3 / 48. RY*( 1) C 2 0.60 11.45 0.074 19. CR ( 1) C 3 / 49. RY*( 2) C 2 0.77 11.24 0.083 19. CR ( 1) C 3 / 93. RY*( 2) N 4 0.93 11.21 0.091 19. CR ( 1) C 3 /210. BD*( 1) C 1 - C 2 0.69 10.62 0.077 19. CR ( 1) C 3 /219. BD*( 1) N 4 - C 5 1.29 10.61 0.105 20. CR ( 1) N 4 / 70. RY*( 1) C 3 2.02 15.26 0.157 20. CR ( 1) N 4 / 75. RY*( 6) C 3 0.52 15.58 0.081 20. CR ( 1) N 4 /114. RY*( 1) C 5 2.02 15.26 0.157 20. CR ( 1) N 4 /119. RY*( 6) C 5 0.52 15.58 0.080 20. CR ( 1) N 4 /214. BD*( 1) C 2 - C 3 0.67 14.68 0.089 20. CR ( 1) N 4 /221. BD*( 1) C 5 - C 6 0.67 14.68 0.089 21. CR ( 1) C 5 / 93. RY*( 2) N 4 0.93 11.21 0.091 21. CR ( 1) C 5 /136. RY*( 1) C 6 0.60 11.45 0.074 21. CR ( 1) C 5 /137. RY*( 2) C 6 0.78 11.24 0.083 21. CR ( 1) C 5 /211. BD*( 1) C 1 - C 6 0.69 10.62 0.077 21. CR ( 1) C 5 /217. BD*( 1) C 3 - N 4 1.29 10.61 0.105 22. CR ( 1) C 6 / 26. RY*( 1) C 1 0.57 11.29 0.072 22. CR ( 1) C 6 / 27. RY*( 2) C 1 1.79 11.32 0.127 22. CR ( 1) C 6 /115. RY*( 2) C 5 1.41 11.17 0.112 22. CR ( 1) C 6 /210. BD*( 1) C 1 - C 2 0.76 10.58 0.080 22. CR ( 1) C 6 /213. BD*( 1) C 1 - N 11 0.78 10.46 0.081 22. CR ( 1) C 6 /219. BD*( 1) N 4 - C 5 0.65 10.57 0.074 23. CR ( 1) N 11 / 26. RY*( 1) C 1 2.48 15.43 0.175 23. CR ( 1) N 11 /200. RY*( 1) H 12 0.50 15.34 0.078 23. CR ( 1) N 11 /205. RY*( 1) H 13 0.50 15.34 0.078 23. CR ( 1) N 11 /210. BD*( 1) C 1 - C 2 0.54 14.72 0.080 23. CR ( 1) N 11 /211. BD*( 1) C 1 - C 6 0.54 14.72 0.080 24. LP ( 1) N 4 / 70. RY*( 1) C 3 4.21 1.48 0.072 24. LP ( 1) N 4 /101. RY*( 10) N 4 0.64 2.07 0.033 24. LP ( 1) N 4 /114. RY*( 1) C 5 4.21 1.48 0.072 24. LP ( 1) N 4 /214. BD*( 1) C 2 - C 3 9.59 0.90 0.084 24. LP ( 1) N 4 /218. BD*( 1) C 3 - H 9 4.27 0.75 0.051 24. LP ( 1) N 4 /221. BD*( 1) C 5 - C 6 9.59 0.90 0.084 24. LP ( 1) N 4 /222. BD*( 1) C 5 - H 8 4.27 0.75 0.051 25. LP ( 1) N 11 / 29. RY*( 4) C 1 1.11 2.60 0.050 25. LP ( 1) N 11 / 33. RY*( 8) C 1 0.71 1.38 0.029 25. LP ( 1) N 11 /201. RY*( 2) H 12 0.70 2.18 0.036 25. LP ( 1) N 11 /206. RY*( 2) H 13 0.70 2.18 0.036 25. LP ( 1) N 11 /212. BD*( 2) C 1 - C 6 30.54 0.32 0.094 212. BD*( 2) C 1 - C 6 / 51. RY*( 4) C 2 0.78 0.48 0.038 212. BD*( 2) C 1 - C 6 /139. RY*( 4) C 6 2.81 0.53 0.077 212. BD*( 2) C 1 - C 6 /178. RY*( 1) N 11 1.24 0.52 0.050 215. BD*( 2) C 2 - C 3 / 51. RY*( 4) C 2 1.37 0.47 0.058 215. BD*( 2) C 2 - C 3 / 74. RY*( 5) C 3 0.70 1.73 0.079 220. BD*( 2) N 4 - C 5 / 94. RY*( 3) N 4 2.25 0.48 0.064 220. BD*( 2) N 4 - C 5 /116. RY*( 3) C 5 2.14 1.28 0.103 220. BD*( 2) N 4 - C 5 /215. BD*( 2) C 2 - C 3 194.45 0.01 0.080 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6N2) 1. BD ( 1) C 1 - C 2 1.97210 -0.70697 211(g),214(g),223(v),70(v) 218(v),225(v),136(v),213(g) 73(v),216(g),179(v) 2. BD ( 1) C 1 - C 6 1.97210 -0.70697 210(g),221(g),216(v),114(v) 222(v),224(v),48(v),213(g) 117(v),223(g),179(v) 3. BD ( 2) C 1 - C 6 1.61734 -0.26044 220(v),215(v),178(v),51(v) 212(g),118(v) 4. BD ( 1) C 1 - N 11 1.99227 -0.83097 211(g),210(g),221(v),214(v) 48(v),136(v) 5. BD ( 1) C 2 - C 3 1.98215 -0.71246 213(v),210(g),27(v),217(g) 216(g),93(v),92(v),218(g) 26(v) 6. BD ( 2) C 2 - C 3 1.69686 -0.26011 212(v),220(v),94(v),215(g) 7. BD ( 1) C 2 - H 10 1.97818 -0.52700 217(v),211(v),71(v),26(v) 214(g),30(v),210(g),76(v) 8. BD ( 1) C 3 - N 4 1.98563 -0.81360 115(v),222(v),214(g),216(v) 49(v),219(g) 9. BD ( 1) C 3 - H 9 1.98067 -0.51558 219(v),210(v),48(v),92(v) 10. BD ( 1) N 4 - C 5 1.98563 -0.81360 71(v),218(v),221(g),223(v) 137(v),217(g) 11. BD ( 2) N 4 - C 5 1.72387 -0.29000 215(v),212(v),72(v) 12. BD ( 1) C 5 - C 6 1.98215 -0.71246 213(v),211(g),27(v),219(g) 223(g),93(v),92(v),222(g) 26(v) 13. BD ( 1) C 5 - H 8 1.98067 -0.51558 217(v),211(v),136(v),92(v) 14. BD ( 1) C 6 - H 7 1.97817 -0.52700 219(v),210(v),115(v),26(v) 221(g),30(v),211(g),120(v) 15. BD ( 1) N 11 - H 12 1.98743 -0.66376 211(v),27(v),26(v),212(v) 16. BD ( 1) N 11 - H 13 1.98743 -0.66376 210(v),27(v),26(v) 17. CR ( 1) C 1 1.99901 -10.09208 49(v),137(v),210(g),211(g) 214(v),221(v) 18. CR ( 1) C 2 1.99903 -10.03055 27(v),71(v),213(v),211(v) 217(v),26(v) 19. CR ( 1) C 3 1.99921 -10.06541 219(v),93(v),49(v),210(v) 48(v) 20. CR ( 1) N 4 1.99944 -14.10815 70(v),114(v),214(v),221(v) 75(v),119(v) 21. CR ( 1) C 5 1.99921 -10.06541 217(v),93(v),137(v),211(v) 136(v) 22. CR ( 1) C 6 1.99903 -10.03055 27(v),115(v),213(v),210(v) 219(v),26(v) 23. CR ( 1) N 11 1.99940 -14.16753 26(v),211(v),210(v),200(v) 205(v) 24. LP ( 1) N 4 1.91693 -0.33115 214(v),221(v),218(v),222(v) 70(v),114(v),101(g) 25. LP ( 1) N 11 1.82857 -0.30631 212(v),29(v),33(v),201(v) 206(v) 26. RY*( 1) C 1 0.00493 1.25765 27. RY*( 2) C 1 0.00472 1.29352 28. RY*( 3) C 1 0.00156 1.70242 29. RY*( 4) C 1 0.00117 2.29613 30. RY*( 5) C 1 0.00111 2.72936 31. RY*( 6) C 1 0.00076 1.60496 32. RY*( 7) C 1 0.00047 2.99104 33. RY*( 8) C 1 0.00022 1.07666 34. RY*( 9) C 1 0.00012 3.05108 35. RY*( 10) C 1 0.00009 2.48782 36. RY*( 11) C 1 0.00009 2.45939 37. RY*( 12) C 1 0.00007 3.49548 38. RY*( 13) C 1 0.00004 4.93064 39. RY*( 14) C 1 0.00003 1.20782 40. RY*( 15) C 1 0.00001 2.74495 41. RY*( 16) C 1 0.00000 1.65325 42. RY*( 17) C 1 0.00000 2.60017 43. RY*( 18) C 1 0.00001 2.85282 44. RY*( 19) C 1 0.00000 14.27402 45. RY*( 20) C 1 0.00000 3.31219 46. RY*( 21) C 1 0.00000 0.63500 47. RY*( 22) C 1 0.00000 1.73841 48. RY*( 1) C 2 0.00484 1.38661 49. RY*( 2) C 2 0.00169 1.17468 50. RY*( 3) C 2 0.00119 1.42155 51. RY*( 4) C 2 0.00087 0.49430 52. RY*( 5) C 2 0.00038 1.55087 53. RY*( 6) C 2 0.00031 1.26429 54. RY*( 7) C 2 0.00026 2.52025 55. RY*( 8) C 2 0.00021 1.30553 56. RY*( 9) C 2 0.00016 1.27699 57. RY*( 10) C 2 0.00009 2.91524 58. RY*( 11) C 2 0.00004 3.04737 59. RY*( 12) C 2 0.00002 1.46099 60. RY*( 13) C 2 0.00002 3.34790 61. RY*( 14) C 2 0.00002 3.22785 62. RY*( 15) C 2 0.00000 1.60409 63. RY*( 16) C 2 0.00000 3.02611 64. RY*( 17) C 2 0.00000 2.84739 65. RY*( 18) C 2 0.00000 19.07366 66. RY*( 19) C 2 0.00000 2.25469 67. RY*( 20) C 2 0.00000 3.36844 68. RY*( 21) C 2 0.00000 0.68410 69. RY*( 22) C 2 0.00000 3.29276 70. RY*( 1) C 3 0.00815 1.15128 71. RY*( 2) C 3 0.00574 1.14190 72. RY*( 3) C 3 0.00113 1.23605 73. RY*( 4) C 3 0.00111 1.29715 74. RY*( 5) C 3 0.00056 1.75780 75. RY*( 6) C 3 0.00045 1.47243 76. RY*( 7) C 3 0.00021 2.88804 77. RY*( 8) C 3 0.00013 2.37890 78. RY*( 9) C 3 0.00006 1.40772 79. RY*( 10) C 3 0.00005 2.03251 80. RY*( 11) C 3 0.00003 2.69725 81. RY*( 12) C 3 0.00003 3.27362 82. RY*( 13) C 3 0.00000 0.27689 83. RY*( 14) C 3 0.00001 3.00072 84. RY*( 15) C 3 0.00000 2.37565 85. RY*( 16) C 3 0.00000 2.50347 86. RY*( 17) C 3 0.00000 2.83536 87. RY*( 18) C 3 0.00000 1.08213 88. RY*( 19) C 3 0.00000 19.22420 89. RY*( 20) C 3 0.00000 2.88133 90. RY*( 21) C 3 0.00000 2.11935 91. RY*( 22) C 3 0.00001 2.16886 92. RY*( 1) N 4 0.00648 0.90275 93. RY*( 2) N 4 0.00144 1.14488 94. RY*( 3) N 4 0.00118 0.48646 95. RY*( 4) N 4 0.00050 2.39546 96. RY*( 5) N 4 0.00041 1.66878 97. RY*( 6) N 4 0.00022 4.47894 98. RY*( 7) N 4 0.00017 1.99410 99. RY*( 8) N 4 0.00008 1.53946 100. RY*( 9) N 4 0.00006 3.51056 101. RY*( 10) N 4 0.00004 1.74004 102. RY*( 11) N 4 0.00003 2.81187 103. RY*( 12) N 4 0.00000 35.16189 104. RY*( 13) N 4 0.00000 1.31126 105. RY*( 14) N 4 0.00000 4.94620 106. RY*( 15) N 4 0.00000 1.94030 107. RY*( 16) N 4 0.00000 0.83268 108. RY*( 17) N 4 0.00000 3.77612 109. RY*( 18) N 4 0.00000 4.03915 110. RY*( 19) N 4 0.00001 0.75193 111. RY*( 20) N 4 0.00000 4.72507 112. RY*( 21) N 4 0.00000 3.86356 113. RY*( 22) N 4 0.00000 4.75079 114. RY*( 1) C 5 0.00815 1.15128 115. RY*( 2) C 5 0.00574 1.14191 116. RY*( 3) C 5 0.00137 1.29367 117. RY*( 4) C 5 0.00111 1.30033 118. RY*( 5) C 5 0.00052 1.68972 119. RY*( 6) C 5 0.00045 1.47588 120. RY*( 7) C 5 0.00021 2.88868 121. RY*( 8) C 5 0.00013 2.37844 122. RY*( 9) C 5 0.00006 1.40982 123. RY*( 10) C 5 0.00005 2.03192 124. RY*( 11) C 5 0.00003 2.90699 125. RY*( 12) C 5 0.00003 3.06408 126. RY*( 13) C 5 0.00000 0.27716 127. RY*( 14) C 5 0.00001 2.97047 128. RY*( 15) C 5 0.00000 2.35835 129. RY*( 16) C 5 0.00000 2.51954 130. RY*( 17) C 5 0.00000 2.83791 131. RY*( 18) C 5 0.00000 1.11520 132. RY*( 19) C 5 0.00000 19.25812 133. RY*( 20) C 5 0.00000 2.97005 134. RY*( 21) C 5 0.00000 2.02737 135. RY*( 22) C 5 0.00001 2.13370 136. RY*( 1) C 6 0.00485 1.38635 137. RY*( 2) C 6 0.00169 1.17481 138. RY*( 3) C 6 0.00119 1.41849 139. RY*( 4) C 6 0.00093 0.54919 140. RY*( 5) C 6 0.00038 1.56831 141. RY*( 6) C 6 0.00032 1.24629 142. RY*( 7) C 6 0.00026 2.19145 143. RY*( 8) C 6 0.00020 1.57524 144. RY*( 9) C 6 0.00016 1.27403 145. RY*( 10) C 6 0.00009 2.91871 146. RY*( 11) C 6 0.00004 3.04899 147. RY*( 12) C 6 0.00003 2.14341 148. RY*( 13) C 6 0.00003 2.76653 149. RY*( 14) C 6 0.00001 2.86742 150. RY*( 15) C 6 0.00000 1.60110 151. RY*( 16) C 6 0.00000 2.95652 152. RY*( 17) C 6 0.00000 0.78758 153. RY*( 18) C 6 0.00000 2.84521 154. RY*( 19) C 6 0.00000 1.91982 155. RY*( 20) C 6 0.00000 3.26980 156. RY*( 21) C 6 0.00000 20.27431 157. RY*( 22) C 6 0.00000 2.76169 158. RY*( 1) H 7 0.00102 1.17612 159. RY*( 2) H 7 0.00024 1.95015 160. RY*( 3) H 7 0.00016 2.10172 161. RY*( 4) H 7 0.00004 2.55123 162. RY*( 5) H 7 0.00005 2.63927 163. RY*( 1) H 8 0.00057 0.93440 164. RY*( 2) H 8 0.00015 2.27326 165. RY*( 3) H 8 0.00015 1.89451 166. RY*( 4) H 8 0.00005 2.51837 167. RY*( 5) H 8 0.00004 2.73910 168. RY*( 1) H 9 0.00057 0.93440 169. RY*( 2) H 9 0.00015 2.27326 170. RY*( 3) H 9 0.00015 1.89451 171. RY*( 4) H 9 0.00005 2.51837 172. RY*( 5) H 9 0.00004 2.73910 173. RY*( 1) H 10 0.00102 1.17612 174. RY*( 2) H 10 0.00024 1.95015 175. RY*( 3) H 10 0.00016 2.10172 176. RY*( 4) H 10 0.00004 2.55123 177. RY*( 5) H 10 0.00005 2.63927 178. RY*( 1) N 11 0.00289 0.54019 179. RY*( 2) N 11 0.00242 0.86570 180. RY*( 3) N 11 0.00033 1.51296 181. RY*( 4) N 11 0.00024 1.44451 182. RY*( 5) N 11 0.00019 1.19095 183. RY*( 6) N 11 0.00009 1.52423 184. RY*( 7) N 11 0.00007 2.70028 185. RY*( 8) N 11 0.00004 1.25977 186. RY*( 9) N 11 0.00001 1.01404 187. RY*( 10) N 11 0.00000 0.63519 188. RY*( 11) N 11 0.00001 0.85023 189. RY*( 12) N 11 0.00000 4.52819 190. RY*( 13) N 11 0.00000 1.28190 191. RY*( 14) N 11 0.00000 4.77107 192. RY*( 15) N 11 0.00000 3.78499 193. RY*( 16) N 11 0.00000 4.86553 194. RY*( 17) N 11 0.00001 1.22542 195. RY*( 18) N 11 0.00000 4.77198 196. RY*( 19) N 11 0.00000 35.16889 197. RY*( 20) N 11 0.00000 4.84329 198. RY*( 21) N 11 0.00001 2.44829 199. RY*( 22) N 11 0.00000 4.94970 200. RY*( 1) H 12 0.00084 1.17190 201. RY*( 2) H 12 0.00052 1.87607 202. RY*( 3) H 12 0.00021 2.03633 203. RY*( 4) H 12 0.00011 2.18600 204. RY*( 5) H 12 0.00002 2.60221 205. RY*( 1) H 13 0.00084 1.17190 206. RY*( 2) H 13 0.00052 1.87607 207. RY*( 3) H 13 0.00021 2.03633 208. RY*( 4) H 13 0.00011 2.18600 209. RY*( 5) H 13 0.00002 2.60221 210. BD*( 1) C 1 - C 2 0.02357 0.55001 211. BD*( 1) C 1 - C 6 0.02358 0.55000 212. BD*( 2) C 1 - C 6 0.40354 0.01672 220(v),215(v),139(g),178(v) 51(v) 213. BD*( 1) C 1 - N 11 0.02038 0.42950 214. BD*( 1) C 2 - C 3 0.02459 0.56977 215. BD*( 2) C 2 - C 3 0.30948 0.02478 212(v),220(v),51(g),74(g) 216. BD*( 1) C 2 - H 10 0.01359 0.41687 217. BD*( 1) C 3 - N 4 0.01536 0.54147 218. BD*( 1) C 3 - H 9 0.02438 0.42167 219. BD*( 1) N 4 - C 5 0.01536 0.54147 220. BD*( 2) N 4 - C 5 0.40867 0.01009 212(v),215(v),94(g),116(g) 221. BD*( 1) C 5 - C 6 0.02459 0.56977 222. BD*( 1) C 5 - H 8 0.02438 0.42167 223. BD*( 1) C 6 - H 7 0.01359 0.41687 224. BD*( 1) N 11 - H 12 0.00794 0.40104 225. BD*( 1) N 11 - H 13 0.00794 0.40104 ------------------------------- Total Lewis 48.54250 ( 97.0850%) Valence non-Lewis 1.36095 ( 2.7219%) Rydberg non-Lewis 0.09655 ( 0.1931%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-311+G(2d,p)\C5H6N2\HILL\31-May-2021\0 \\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivi ty\\4-Aminopyridine accurate\\0,1\C\C,1,1.399886427\C,2,1.385836181,1, 119.0606813\N,3,1.336437014,2,124.4128364,1,0.02814047,0\C,4,1.3364370 14,3,116.0905285,2,0.04198662,0\C,5,1.385836181,4,124.4128364,3,-0.041 98662,0\H,6,1.084337191,5,120.2051554,4,179.8003623,0\H,5,1.086208568, 4,116.0822136,3,-179.961764,0\H,3,1.086208568,2,119.5049022,1,-179.889 0698,0\H,2,1.084337191,1,120.7339377,6,179.7312836,0\N,1,1.383920005,2 ,121.492309,3,-177.4852431,0\H,11,1.008516411,1,116.6410264,2,-22.1763 8061,0\H,11,1.008516411,1,116.6410264,2,-160.5529272,0\\Version=ES64L- G16RevC.01\State=1-A'\HF=-303.740051\RMSD=3.652e-09\Dipole=-1.3052348, -0.3340707,-0.8007821\Quadrupole=0.675129,-3.5924929,2.9173638,1.77761 43,-2.1998568,1.0820275\PG=CS [SG(C1N2),X(C4H6)]\\@ The archive entry for this job was punched. LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 3 minutes 38.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 18.5 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon May 31 20:48:47 2021.