Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350776/Gau-13410.inp" -scrdir="/scratch/webmo-13362/350776/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13411. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 21-Mar-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity --------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; --------------- 4-aminopyridine --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 N 5 B7 6 A6 1 D5 0 H 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.34571 B2 1.34571 B3 1.39146 B4 1.40121 B5 1.39146 B6 1.08793 B7 1.39337 B8 1.01396 B9 1.01396 B10 1.08793 B11 1.08903 B12 1.08903 A1 115.67345 A2 124.47193 A3 119.1476 A4 124.47193 A5 120.19244 A6 121.38901 A7 114.54154 A8 114.54154 A9 120.65944 A10 119.74775 A11 115.78031 D1 -0.0664 D2 -0.47163 D3 0.0664 D4 -179.78879 D5 -176.69601 D6 -157.37068 D7 -27.08827 D8 -179.29096 D9 179.55898 D10 -179.90408 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.345705 3 6 0 1.212854 0.000000 1.928721 4 6 0 2.419651 -0.001329 1.236053 5 6 0 2.402376 -0.012858 -0.165002 6 6 0 1.147120 -0.001329 -0.787567 7 1 0 1.065945 0.002231 -1.872455 8 7 0 3.580561 0.053871 -0.905891 9 1 0 4.397899 -0.313260 -0.431248 10 1 0 3.506881 -0.313260 -1.848174 11 1 0 3.362268 0.002231 1.779233 12 1 0 1.214886 0.001642 3.017743 13 1 0 -0.980632 0.001642 -0.473641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.345705 0.000000 3 C 2.278372 1.345705 0.000000 4 C 2.717083 2.422135 1.391455 0.000000 5 C 2.408070 2.837924 2.408070 1.401209 0.000000 6 C 1.391455 2.422135 2.717083 2.390476 1.401209 7 H 2.154607 3.390103 3.804014 3.390480 2.168333 8 N 3.693773 4.230012 3.693773 2.436942 1.393373 9 H 4.430081 4.753652 3.976442 2.605889 2.035495 10 H 3.976442 4.753652 4.430081 3.285092 2.035495 11 H 3.804014 3.390103 2.154607 1.087926 2.168333 12 H 3.253110 2.066800 1.089026 2.150788 3.397089 13 H 1.089026 2.066800 3.253110 3.805915 3.397089 6 7 8 9 10 6 C 0.000000 7 H 1.087926 0.000000 8 N 2.436942 2.694477 0.000000 9 H 3.285092 3.643972 1.013958 0.000000 10 H 2.605889 2.461360 1.013958 1.673796 0.000000 11 H 3.390480 4.313690 2.694477 2.461360 3.643972 12 H 3.805915 4.892466 4.581927 4.703857 5.387908 13 H 2.150788 2.478943 4.581927 5.387908 4.703857 11 12 13 11 H 0.000000 12 H 2.478943 0.000000 13 H 4.892466 4.124326 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 0.005557 -1.190786 1.139186 2 7 0 0.004872 -1.907150 0.000000 3 6 0 0.005557 -1.190786 -1.139186 4 6 0 0.005557 0.199540 -1.195238 5 6 0 -0.005272 0.930756 0.000000 6 6 0 0.005557 0.199540 1.195238 7 1 0 0.009604 0.708341 2.156845 8 7 0 0.062787 2.322466 0.000000 9 1 0 -0.303923 2.762053 -0.836898 10 1 0 -0.303923 2.762053 0.836898 11 1 0 0.009604 0.708341 -2.156845 12 1 0 0.006646 -1.768791 -2.062163 13 1 0 0.006646 -1.768791 2.062163 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9433581 2.5962226 1.8100238 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.7207433299 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 117 RedAO= T EigKep= 6.79D-04 NBF= 69 48 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 69 48 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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') 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -301.726270637 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0025 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 117 NBasis= 117 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 110 NOA= 18 NOB= 18 NVA= 92 NVB= 92 Fully direct method using O(OVN) memory. JobTyp=1 Pass 1: I= 1 to 1 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 2: I= 2 to 2 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 3: I= 3 to 3 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 4: I= 4 to 4 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 5: I= 5 to 5 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 6: I= 6 to 6 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 7: I= 7 to 7 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 8: I= 8 to 8 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 9: I= 9 to 10 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 10: I= 11 to 12 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 11: I= 13 to 15 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 12: I= 16 to 18 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4635433344D-01 E2= -0.1283054748D+00 alpha-beta T2 = 0.2398264036D+00 E2= -0.6957547253D+00 beta-beta T2 = 0.4635433344D-01 E2= -0.1283054748D+00 ANorm= 0.1154354829D+01 E2 = -0.9523656749D+00 EUMP2 = -0.30267863631156D+03 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -15.58514 -15.55048 -11.30060 -11.27214 -11.27212 Alpha occ. eigenvalues -- -11.23013 -11.23012 -1.25122 -1.21975 -1.04706 Alpha occ. eigenvalues -- -1.02355 -0.85283 -0.83807 -0.71440 -0.70598 Alpha occ. eigenvalues -- -0.65048 -0.61814 -0.60290 -0.58638 -0.54913 Alpha occ. eigenvalues -- -0.50614 -0.47961 -0.40709 -0.34231 -0.32717 Alpha virt. eigenvalues -- 0.14262 0.14446 0.21525 0.25497 0.26180 Alpha virt. eigenvalues -- 0.30948 0.32114 0.33861 0.36342 0.39273 Alpha virt. eigenvalues -- 0.50108 0.50857 0.51281 0.52233 0.65804 Alpha virt. eigenvalues -- 0.68936 0.73699 0.74951 0.76113 0.81298 Alpha virt. eigenvalues -- 0.81872 0.83117 0.83149 0.83818 0.90063 Alpha virt. eigenvalues -- 0.90504 0.94683 0.95581 0.96377 1.03305 Alpha virt. eigenvalues -- 1.08971 1.09337 1.10828 1.11888 1.14462 Alpha virt. eigenvalues -- 1.16589 1.17497 1.17707 1.19827 1.23842 Alpha virt. eigenvalues -- 1.24216 1.28745 1.34512 1.39654 1.39804 Alpha virt. eigenvalues -- 1.46558 1.51807 1.52456 1.62155 1.70514 Alpha virt. eigenvalues -- 1.73238 1.75872 1.77130 1.78594 1.81413 Alpha virt. eigenvalues -- 1.95537 2.07176 2.09809 2.10072 2.21201 Alpha virt. eigenvalues -- 2.21281 2.25269 2.30459 2.36661 2.43261 Alpha virt. eigenvalues -- 2.43754 2.49144 2.51457 2.52794 2.60351 Alpha virt. eigenvalues -- 2.61084 2.68507 2.78649 2.79833 2.81810 Alpha virt. eigenvalues -- 2.92139 2.92312 3.01077 3.04498 3.04853 Alpha virt. eigenvalues -- 3.10612 3.21470 3.27457 3.46561 3.75981 Alpha virt. eigenvalues -- 4.24728 4.47647 4.52764 4.56142 4.68107 Alpha virt. eigenvalues -- 4.74740 5.04905 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.58514 -15.55048 -11.30060 -11.27214 -11.27212 1 1 C 1S -0.00001 0.00001 0.00007 0.70401 0.70396 2 2S -0.00002 0.00031 -0.00012 0.01940 0.01886 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00003 -0.00003 -0.00006 0.00002 -0.00008 5 2PZ 0.00002 -0.00007 0.00003 -0.00037 -0.00039 6 3S -0.00056 0.00420 -0.00204 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0.03348 13 4XY 0.00945 14 4XZ 0.00660 15 4YZ 0.02458 16 2 N 1S 1.99615 17 2S 0.78867 18 2PX 0.64853 19 2PY 0.95948 20 2PZ 0.74673 21 3S 0.92882 22 3PX 0.56153 23 3PY 0.61413 24 3PZ 0.27818 25 4XX -0.01056 26 4YY -0.00590 27 4ZZ 0.01608 28 4XY 0.00738 29 4XZ 0.00589 30 4YZ 0.02023 31 3 C 1S 1.99660 32 2S 0.68171 33 2PX 0.47205 34 2PY 0.74718 35 2PZ 0.71986 36 3S 0.43444 37 3PX 0.39458 38 3PY 0.17533 39 3PZ 0.21749 40 4XX -0.02096 41 4YY 0.02531 42 4ZZ 0.03348 43 4XY 0.00945 44 4XZ 0.00660 45 4YZ 0.02458 46 4 C 1S 1.99654 47 2S 0.65554 48 2PX 0.58808 49 2PY 0.73505 50 2PZ 0.70923 51 3S 0.49436 52 3PX 0.54416 53 3PY 0.22568 54 3PZ 0.30379 55 4XX -0.01764 56 4YY 0.02293 57 4ZZ 0.02767 58 4XY 0.00458 59 4XZ 0.00335 60 4YZ 0.01606 61 5 C 1S 1.99671 62 2S 0.69066 63 2PX 0.46379 64 2PY 0.68770 65 2PZ 0.78829 66 3S 0.35593 67 3PX 0.35425 68 3PY 0.06465 69 3PZ 0.16270 70 4XX -0.02074 71 4YY 0.02931 72 4ZZ 0.02265 73 4XY 0.01721 74 4XZ 0.00838 75 4YZ 0.01936 76 6 C 1S 1.99654 77 2S 0.65554 78 2PX 0.58808 79 2PY 0.73505 80 2PZ 0.70923 81 3S 0.49436 82 3PX 0.54416 83 3PY 0.22568 84 3PZ 0.30379 85 4XX -0.01764 86 4YY 0.02293 87 4ZZ 0.02767 88 4XY 0.00458 89 4XZ 0.00335 90 4YZ 0.01606 91 7 H 1S 0.52094 92 2S 0.27909 93 8 N 1S 1.99547 94 2S 0.74990 95 2PX 0.97326 96 2PY 0.75479 97 2PZ 0.76472 98 3S 0.86955 99 3PX 0.79714 100 3PY 0.42426 101 3PZ 0.49302 102 4XX -0.01041 103 4YY 0.02056 104 4ZZ 0.03177 105 4XY 0.00608 106 4XZ 0.00937 107 4YZ 0.00998 108 9 H 1S 0.49413 109 2S 0.13799 110 10 H 1S 0.49413 111 2S 0.13799 112 11 H 1S 0.52094 113 2S 0.27909 114 12 H 1S 0.52928 115 2S 0.26866 116 13 H 1S 0.52928 117 2S 0.26866 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.678667 0.475271 -0.083013 -0.025097 -0.039588 0.520355 2 N 0.475271 6.818430 0.475271 -0.054936 -0.025484 -0.054936 3 C -0.083013 0.475271 4.678667 0.520355 -0.039588 -0.025097 4 C -0.025097 -0.054936 0.520355 5.106219 0.549959 -0.046669 5 C -0.039588 -0.025484 -0.039588 0.549959 4.453459 0.549959 6 C 0.520355 -0.054936 -0.025097 -0.046669 0.549959 5.106219 7 H -0.021280 0.002808 -0.000016 0.003164 -0.034466 0.373813 8 N 0.001971 0.000150 0.001971 -0.062604 0.315815 -0.062604 9 H -0.000095 0.000011 0.000067 -0.003873 -0.029655 0.003704 10 H 0.000067 0.000011 -0.000095 0.003704 -0.029655 -0.003873 11 H -0.000016 0.002808 -0.021280 0.373813 -0.034466 0.003164 12 H 0.004433 -0.042031 0.406022 -0.054280 0.002286 -0.000379 13 H 0.406022 -0.042031 0.004433 -0.000379 0.002286 -0.054280 7 8 9 10 11 12 1 C -0.021280 0.001971 -0.000095 0.000067 -0.000016 0.004433 2 N 0.002808 0.000150 0.000011 0.000011 0.002808 -0.042031 3 C -0.000016 0.001971 0.000067 -0.000095 -0.021280 0.406022 4 C 0.003164 -0.062604 -0.003873 0.003704 0.373813 -0.054280 5 C -0.034466 0.315815 -0.029655 -0.029655 -0.034466 0.002286 6 C 0.373813 -0.062604 0.003704 -0.003873 0.003164 -0.000379 7 H 0.475488 -0.002127 -0.000065 0.002980 -0.000078 0.000012 8 N -0.002127 7.036245 0.331455 0.331455 -0.002127 -0.000059 9 H -0.000065 0.331455 0.349822 -0.022231 0.002980 -0.000003 10 H 0.002980 0.331455 -0.022231 0.349822 -0.000065 0.000002 11 H -0.000078 -0.002127 0.002980 -0.000065 0.475488 -0.000203 12 H 0.000012 -0.000059 -0.000003 0.000002 -0.000203 0.482197 13 H -0.000203 -0.000059 0.000002 -0.000003 0.000012 -0.000055 13 1 C 0.406022 2 N -0.042031 3 C 0.004433 4 C -0.000379 5 C 0.002286 6 C -0.054280 7 H -0.000203 8 N -0.000059 9 H 0.000002 10 H -0.000003 11 H 0.000012 12 H -0.000055 13 H 0.482197 Mulliken charges: 1 1 C 0.082304 2 N -0.555340 3 C 0.082304 4 C -0.309375 5 C 0.359141 6 C -0.309375 7 H 0.199971 8 N -0.889481 9 H 0.367880 10 H 0.367880 11 H 0.199971 12 H 0.202060 13 H 0.202060 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.284364 2 N -0.555340 3 C 0.284364 4 C -0.109404 5 C 0.359141 6 C -0.109404 8 N -0.153720 Electronic spatial extent (au): = 662.5564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2703 Y= 3.4569 Z= 0.0000 Tot= 3.6829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8205 YY= -41.5613 ZZ= -33.5434 XY= -3.8541 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8454 YY= -1.5862 ZZ= 6.4316 XY= -3.8541 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1453 YYY= 40.0071 ZZZ= 0.0000 XYY= -11.0981 XXY= 0.5830 XXZ= 0.0000 XZZ= -0.8090 YZZ= 1.4779 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.5481 YYYY= -539.0755 ZZZZ= -255.6565 XXXY= -1.3444 XXXZ= 0.0000 YYYX= -30.5572 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -105.4503 XXZZ= -60.7383 YYZZ= -105.3538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.2775 N-N= 2.737207433299D+02 E-N=-1.251527060753D+03 KE= 3.009589468382D+02 Symmetry A' KE= 2.175444356422D+02 Symmetry A" KE= 8.341451119597D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.585136 22.078203 2 O -15.550483 22.088096 3 O -11.300605 16.006744 4 O -11.272135 16.005660 5 O -11.272120 16.005213 6 O -11.230135 16.001019 7 O -11.230122 16.002229 8 O -1.251219 1.719938 9 O -1.219753 1.851529 10 O -1.047061 1.739704 11 O -1.023551 1.595283 12 O -0.852832 1.484455 13 O -0.838071 1.603652 14 O -0.714397 1.214245 15 O -0.705981 1.381410 16 O -0.650484 1.299216 17 O -0.618137 1.551265 18 O -0.602895 1.471449 19 O -0.586380 1.206340 20 O -0.549134 1.093830 21 O -0.506144 1.424492 22 O -0.479606 1.372210 23 O -0.407095 1.833328 24 O -0.342314 1.057331 25 O -0.327167 1.392632 26 V 0.142617 1.196467 27 V 0.144458 1.452262 28 V 0.215246 0.959904 29 V 0.254970 0.936366 30 V 0.261796 0.847701 31 V 0.309480 0.884476 32 V 0.321140 0.960237 33 V 0.338614 1.042219 34 V 0.363420 1.563458 35 V 0.392732 1.583461 36 V 0.501084 1.483633 37 V 0.508572 1.462184 38 V 0.512811 1.521346 39 V 0.522332 1.962606 40 V 0.658039 1.783980 41 V 0.689363 1.633998 42 V 0.736985 2.004723 43 V 0.749509 2.072175 44 V 0.761128 1.674718 45 V 0.812982 2.012906 46 V 0.818719 2.082241 47 V 0.831174 1.830875 48 V 0.831492 2.446642 49 V 0.838176 2.271150 50 V 0.900627 2.336759 51 V 0.905037 3.040614 52 V 0.946835 2.589683 53 V 0.955810 2.643603 54 V 0.963769 2.597638 55 V 1.033052 2.604341 56 V 1.089712 2.362355 57 V 1.093369 2.820815 58 V 1.108278 2.707099 59 V 1.118880 2.483759 60 V 1.144622 2.911522 61 V 1.165891 2.823590 62 V 1.174966 3.375527 63 V 1.177072 2.823242 64 V 1.198266 2.300010 65 V 1.238417 2.644590 66 V 1.242160 2.838520 67 V 1.287449 2.562240 68 V 1.345125 2.576185 69 V 1.396535 2.472544 70 V 1.398045 2.768513 71 V 1.465577 2.383190 72 V 1.518073 2.413590 73 V 1.524557 2.436053 74 V 1.621554 2.515247 75 V 1.705144 2.614047 76 V 1.732376 2.590445 77 V 1.758715 2.690209 78 V 1.771300 2.640405 79 V 1.785944 2.685148 80 V 1.814132 2.738529 81 V 1.955365 2.780424 82 V 2.071764 3.007176 83 V 2.098087 3.241522 84 V 2.100720 3.153997 85 V 2.212010 3.433058 86 V 2.212806 3.232314 87 V 2.252687 3.207479 88 V 2.304585 3.547429 89 V 2.366607 3.684169 90 V 2.432614 3.486238 91 V 2.437540 3.343975 92 V 2.491436 3.715579 93 V 2.514570 3.673121 94 V 2.527939 3.713404 95 V 2.603515 3.522891 96 V 2.610838 3.637058 97 V 2.685073 3.595956 98 V 2.786495 3.939567 99 V 2.798328 3.898077 100 V 2.818105 3.828665 101 V 2.921388 4.076500 102 V 2.923122 4.282980 103 V 3.010774 4.421197 104 V 3.044976 4.553158 105 V 3.048530 4.005072 106 V 3.106119 4.608361 107 V 3.214701 4.748960 108 V 3.274570 4.725812 109 V 3.465611 5.069045 110 V 3.759806 5.312966 111 V 4.247282 10.184673 112 V 4.476466 10.301074 113 V 4.527640 10.199541 114 V 4.561418 10.424500 115 V 4.681075 10.019884 116 V 4.747402 10.157301 117 V 5.049049 10.289553 Total kinetic energy from orbitals= 3.009589468382D+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 Storage needed: 41704 in NPA, 55291 in NBO ( 33553483 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99920 -11.12551 2 C 1 S Val( 2S) 0.92695 -0.15142 3 C 1 S Ryd( 3S) 0.00173 1.28980 4 C 1 S Ryd( 4S) 0.00006 4.26597 5 C 1 px Val( 2p) 0.86752 -0.03092 6 C 1 px Ryd( 3p) 0.00154 0.82175 7 C 1 py Val( 2p) 1.03517 0.01636 8 C 1 py Ryd( 3p) 0.01044 0.91932 9 C 1 pz Val( 2p) 1.03824 0.00577 10 C 1 pz Ryd( 3p) 0.00892 1.17201 11 C 1 dxy Ryd( 3d) 0.00122 2.25865 12 C 1 dxz Ryd( 3d) 0.00082 2.27365 13 C 1 dyz Ryd( 3d) 0.00181 2.83981 14 C 1 dx2y2 Ryd( 3d) 0.00082 2.72972 15 C 1 dz2 Ryd( 3d) 0.00187 2.71098 16 N 2 S Cor( 1S) 1.99946 -15.34650 17 N 2 S Val( 2S) 1.38022 -0.62301 18 N 2 S Ryd( 3S) 0.00033 2.14396 19 N 2 S Ryd( 4S) 0.00001 4.16765 20 N 2 px Val( 2p) 1.23958 -0.16014 21 N 2 px Ryd( 3p) 0.00088 1.11311 22 N 2 py Val( 2p) 1.70567 -0.31571 23 N 2 py Ryd( 3p) 0.00593 1.16151 24 N 2 pz Val( 2p) 1.20958 -0.14861 25 N 2 pz Ryd( 3p) 0.00415 1.43262 26 N 2 dxy Ryd( 3d) 0.00385 2.06636 27 N 2 dxz Ryd( 3d) 0.00030 2.08772 28 N 2 dyz Ryd( 3d) 0.00573 2.71136 29 N 2 dx2y2 Ryd( 3d) 0.00373 2.26916 30 N 2 dz2 Ryd( 3d) 0.00149 2.49391 31 C 3 S Cor( 1S) 1.99920 -11.12551 32 C 3 S Val( 2S) 0.92695 -0.15142 33 C 3 S Ryd( 3S) 0.00173 1.28980 34 C 3 S Ryd( 4S) 0.00006 4.26597 35 C 3 px Val( 2p) 0.86752 -0.03092 36 C 3 px Ryd( 3p) 0.00154 0.82175 37 C 3 py Val( 2p) 1.03517 0.01636 38 C 3 py Ryd( 3p) 0.01044 0.91932 39 C 3 pz Val( 2p) 1.03824 0.00577 40 C 3 pz Ryd( 3p) 0.00892 1.17201 41 C 3 dxy Ryd( 3d) 0.00122 2.25865 42 C 3 dxz Ryd( 3d) 0.00082 2.27365 43 C 3 dyz Ryd( 3d) 0.00181 2.83981 44 C 3 dx2y2 Ryd( 3d) 0.00082 2.72972 45 C 3 dz2 Ryd( 3d) 0.00187 2.71098 46 C 4 S Cor( 1S) 1.99897 -11.07194 47 C 4 S Val( 2S) 0.96049 -0.16974 48 C 4 S Ryd( 3S) 0.00066 1.43902 49 C 4 S Ryd( 4S) 0.00002 4.38569 50 C 4 px Val( 2p) 1.13175 -0.09010 51 C 4 px Ryd( 3p) 0.00168 0.85286 52 C 4 py Val( 2p) 1.10923 -0.04162 53 C 4 py Ryd( 3p) 0.00610 1.04973 54 C 4 pz Val( 2p) 1.15556 -0.03738 55 C 4 pz Ryd( 3p) 0.00442 1.26942 56 C 4 dxy Ryd( 3d) 0.00053 2.21455 57 C 4 dxz Ryd( 3d) 0.00063 2.14157 58 C 4 dyz Ryd( 3d) 0.00131 2.71739 59 C 4 dx2y2 Ryd( 3d) 0.00074 2.71520 60 C 4 dz2 Ryd( 3d) 0.00113 2.66085 61 C 5 S Cor( 1S) 1.99896 -11.14203 62 C 5 S Val( 2S) 0.84442 -0.10926 63 C 5 S Ryd( 3S) 0.00128 1.17001 64 C 5 S Ryd( 4S) 0.00007 4.44583 65 C 5 px Val( 2p) 0.85663 -0.03068 66 C 5 px Ryd( 3p) 0.00144 0.88000 67 C 5 py Val( 2p) 0.90405 0.01915 68 C 5 py Ryd( 3p) 0.00763 1.22017 69 C 5 pz Val( 2p) 1.09679 -0.04101 70 C 5 pz Ryd( 3p) 0.00561 1.11858 71 C 5 dxy Ryd( 3d) 0.00241 2.22673 72 C 5 dxz Ryd( 3d) 0.00091 2.20259 73 C 5 dyz Ryd( 3d) 0.00143 2.79664 74 C 5 dx2y2 Ryd( 3d) 0.00136 2.64526 75 C 5 dz2 Ryd( 3d) 0.00140 2.71613 76 C 6 S Cor( 1S) 1.99897 -11.07194 77 C 6 S Val( 2S) 0.96049 -0.16974 78 C 6 S Ryd( 3S) 0.00066 1.43902 79 C 6 S Ryd( 4S) 0.00002 4.38569 80 C 6 px Val( 2p) 1.13175 -0.09010 81 C 6 px Ryd( 3p) 0.00168 0.85286 82 C 6 py Val( 2p) 1.10923 -0.04162 83 C 6 py Ryd( 3p) 0.00610 1.04973 84 C 6 pz Val( 2p) 1.15556 -0.03738 85 C 6 pz Ryd( 3p) 0.00442 1.26942 86 C 6 dxy Ryd( 3d) 0.00053 2.21455 87 C 6 dxz Ryd( 3d) 0.00063 2.14157 88 C 6 dyz Ryd( 3d) 0.00131 2.71739 89 C 6 dx2y2 Ryd( 3d) 0.00074 2.71520 90 C 6 dz2 Ryd( 3d) 0.00113 2.66085 91 H 7 S Val( 1S) 0.76825 0.18021 92 H 7 S Ryd( 2S) 0.00062 0.72272 93 N 8 S Cor( 1S) 1.99950 -15.41621 94 N 8 S Val( 2S) 1.36420 -0.69100 95 N 8 S Ryd( 3S) 0.00014 1.73092 96 N 8 S Ryd( 4S) 0.00002 4.15938 97 N 8 px Val( 2p) 1.79263 -0.37279 98 N 8 px Ryd( 3p) 0.00412 1.01015 99 N 8 py Val( 2p) 1.31082 -0.23538 100 N 8 py Ryd( 3p) 0.00252 1.01460 101 N 8 pz Val( 2p) 1.39782 -0.24669 102 N 8 pz Ryd( 3p) 0.00250 1.25823 103 N 8 dxy Ryd( 3d) 0.00117 2.22614 104 N 8 dxz Ryd( 3d) 0.00176 2.41381 105 N 8 dyz Ryd( 3d) 0.00059 2.52523 106 N 8 dx2y2 Ryd( 3d) 0.00117 2.63011 107 N 8 dz2 Ryd( 3d) 0.00098 2.42037 108 H 9 S Val( 1S) 0.59614 0.26160 109 H 9 S Ryd( 2S) 0.00096 0.73501 110 H 10 S Val( 1S) 0.59614 0.26160 111 H 10 S Ryd( 2S) 0.00096 0.73501 112 H 11 S Val( 1S) 0.76825 0.18021 113 H 11 S Ryd( 2S) 0.00062 0.72272 114 H 12 S Val( 1S) 0.78117 0.18750 115 H 12 S Ryd( 2S) 0.00071 0.72040 116 H 13 S Val( 1S) 0.78117 0.18750 117 H 13 S Ryd( 2S) 0.00071 0.72040 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.10370 1.99920 3.86787 0.02923 5.89630 N 2 -0.56090 1.99946 5.53504 0.02640 7.56090 C 3 0.10370 1.99920 3.86787 0.02923 5.89630 C 4 -0.37324 1.99897 4.35703 0.01724 6.37324 C 5 0.27561 1.99896 3.70189 0.02354 5.72439 C 6 -0.37324 1.99897 4.35703 0.01724 6.37324 H 7 0.23113 0.00000 0.76825 0.00062 0.76887 N 8 -0.87992 1.99950 5.86546 0.01496 7.87992 H 9 0.40290 0.00000 0.59614 0.00096 0.59710 H 10 0.40290 0.00000 0.59614 0.00096 0.59710 H 11 0.23113 0.00000 0.76825 0.00062 0.76887 H 12 0.21812 0.00000 0.78117 0.00071 0.78188 H 13 0.21812 0.00000 0.78117 0.00071 0.78188 ======================================================================= * Total * 0.00000 13.99427 35.84328 0.16245 50.00000 Natural Population -------------------------------------------------------- Core 13.99427 ( 99.9590% of 14) Valence 35.84328 ( 99.5647% of 36) Natural Minimal Basis 49.83755 ( 99.6751% of 50) Natural Rydberg Basis 0.16245 ( 0.3249% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.93)2p( 2.94)3p( 0.02)3d( 0.01) N 2 [core]2S( 1.38)2p( 4.15)3p( 0.01)3d( 0.02) C 3 [core]2S( 0.93)2p( 2.94)3p( 0.02)3d( 0.01) C 4 [core]2S( 0.96)2p( 3.40)3p( 0.01) C 5 [core]2S( 0.84)2p( 2.86)3p( 0.01)3d( 0.01) C 6 [core]2S( 0.96)2p( 3.40)3p( 0.01) H 7 1S( 0.77) N 8 [core]2S( 1.36)2p( 4.50)3p( 0.01)3d( 0.01) H 9 1S( 0.60) H 10 1S( 0.60) H 11 1S( 0.77) H 12 1S( 0.78) H 13 1S( 0.78) 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 47.18738 2.81262 7 14 0 4 3 4 0.46 2(2) 1.90 47.18738 2.81262 7 14 0 4 3 4 0.46 3(1) 1.80 47.13454 2.86546 7 13 0 5 3 3 0.46 4(2) 1.80 47.13454 2.86546 7 13 0 5 3 3 0.46 5(1) 1.70 47.61425 2.38575 7 14 0 4 2 3 0.46 6(2) 1.70 47.61425 2.38575 7 14 0 4 2 3 0.46 7(1) 1.60 48.66750 1.33250 7 16 0 2 0 3 0.46 8(2) 1.60 48.26273 1.73727 7 15 0 3 1 3 0.40 9(3) 1.60 48.66750 1.33250 7 16 0 2 0 3 0.46 10(4) 1.60 48.66750 1.33250 7 16 0 2 0 3 0.46 11(5) 1.60 48.26273 1.73727 7 15 0 3 1 3 0.40 12(6) 1.60 48.66750 1.33250 7 16 0 2 0 3 0.46 13(7) 1.60 48.66750 1.33250 7 16 0 2 0 3 0.46 14(8) 1.60 48.26273 1.73727 7 15 0 3 1 3 0.40 15(9) 1.60 48.66750 1.33250 7 16 0 2 0 3 0.46 16(1) 1.50 48.66750 1.33250 7 16 0 2 0 3 0.46 17(2) 1.50 48.26273 1.73727 7 15 0 3 1 3 0.40 18(3) 1.50 48.66750 1.33250 7 16 0 2 0 3 0.46 19(4) 1.50 48.66750 1.33250 7 16 0 2 0 3 0.46 20(5) 1.50 48.26273 1.73727 7 15 0 3 1 3 0.40 21(6) 1.50 48.66750 1.33250 7 16 0 2 0 3 0.46 22(7) 1.50 48.66750 1.33250 7 16 0 2 0 3 0.46 23(8) 1.50 48.26273 1.73727 7 15 0 3 1 3 0.40 24(9) 1.50 48.66750 1.33250 7 16 0 2 0 3 0.46 25(1) 1.60 48.66750 1.33250 7 16 0 2 0 3 0.46 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 13.99428 ( 99.959% of 14) Valence Lewis 34.67322 ( 96.315% of 36) ================== ============================ Total Lewis 48.66750 ( 97.335% of 50) ----------------------------------------------------- Valence non-Lewis 1.24318 ( 2.486% of 50) Rydberg non-Lewis 0.08932 ( 0.179% of 50) ================== ============================ Total non-Lewis 1.33250 ( 2.665% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98697) BD ( 1) C 1 - N 2 ( 40.74%) 0.6383* C 1 s( 31.38%)p 2.18( 68.51%)d 0.00( 0.11%) -0.0001 0.5596 -0.0260 -0.0004 -0.0012 0.0000 -0.4244 -0.0731 -0.7065 -0.0209 0.0000 0.0001 0.0266 -0.0064 0.0199 ( 59.26%) 0.7698* N 2 s( 35.42%)p 1.81( 64.24%)d 0.01( 0.34%) -0.0002 0.5951 -0.0066 -0.0002 -0.0004 0.0000 0.3802 -0.0139 0.7049 0.0282 0.0000 0.0000 0.0481 -0.0269 0.0180 2. (1.98482) BD ( 1) C 1 - C 6 ( 48.63%) 0.6974* C 1 s( 38.18%)p 1.62( 61.72%)d 0.00( 0.10%) 0.0001 0.6179 -0.0026 0.0015 -0.0005 0.0003 0.7843 0.0214 0.0148 0.0372 -0.0001 0.0000 0.0003 -0.0260 -0.0174 ( 51.37%) 0.7167* C 6 s( 35.45%)p 1.82( 64.46%)d 0.00( 0.09%) -0.0002 0.5953 -0.0096 0.0003 -0.0006 0.0003 -0.8016 -0.0274 -0.0186 0.0320 0.0002 0.0001 0.0057 -0.0251 -0.0141 3. (1.69754) BD ( 2) C 1 - C 6 ( 40.50%) 0.6364* C 1 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0002 -0.0010 -0.0001 0.9989 -0.0331 0.0005 0.0005 -0.0018 -0.0005 0.0324 -0.0098 -0.0002 -0.0001 0.0000 ( 59.50%) 0.7714* C 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0036 -0.0022 -0.0003 0.9993 -0.0267 0.0020 0.0015 -0.0067 -0.0001 -0.0193 -0.0183 -0.0003 -0.0009 0.0006 4. (1.98437) BD ( 1) C 1 - H 13 ( 61.11%) 0.7817* C 1 s( 30.39%)p 2.29( 69.49%)d 0.00( 0.12%) -0.0004 0.5509 0.0190 -0.0012 0.0014 0.0001 -0.4456 0.0001 0.7038 -0.0308 0.0000 0.0000 -0.0270 -0.0071 0.0207 ( 38.89%) 0.6236* H 13 s(100.00%) 1.0000 0.0024 5. (1.98697) BD ( 1) N 2 - C 3 ( 59.26%) 0.7698* N 2 s( 35.42%)p 1.81( 64.24%)d 0.01( 0.34%) -0.0002 0.5951 -0.0066 -0.0002 0.0000 0.0000 0.3802 -0.0139 -0.7049 -0.0282 0.0000 0.0000 -0.0481 -0.0269 0.0180 ( 40.74%) 0.6383* C 3 s( 31.38%)p 2.18( 68.51%)d 0.00( 0.11%) -0.0001 0.5596 -0.0260 -0.0004 -0.0009 0.0000 -0.4244 -0.0731 0.7065 0.0209 0.0000 -0.0001 -0.0266 -0.0064 0.0199 6. (1.72319) BD ( 2) N 2 - C 3 ( 64.05%) 0.8003* N 2 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0008 0.0000 -0.0001 0.9984 -0.0037 -0.0007 0.0001 0.0003 0.0001 0.0561 -0.0050 0.0000 0.0000 0.0001 ( 35.95%) 0.5996* C 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0005 -0.0006 -0.0003 0.9991 -0.0254 0.0004 0.0000 0.0011 0.0003 -0.0054 0.0348 0.0000 -0.0001 0.0001 7. (1.98482) BD ( 1) C 3 - C 4 ( 48.63%) 0.6974* C 3 s( 38.18%)p 1.62( 61.72%)d 0.00( 0.10%) 0.0001 0.6179 -0.0026 0.0015 -0.0006 0.0003 0.7843 0.0214 -0.0148 -0.0372 -0.0001 0.0000 -0.0003 -0.0260 -0.0174 ( 51.37%) 0.7167* C 4 s( 35.45%)p 1.82( 64.46%)d 0.00( 0.09%) -0.0002 0.5953 -0.0096 0.0003 -0.0023 0.0003 -0.8016 -0.0274 0.0186 -0.0320 0.0003 -0.0001 -0.0057 -0.0251 -0.0141 8. (1.98437) BD ( 1) C 3 - H 12 ( 61.11%) 0.7817* C 3 s( 30.39%)p 2.29( 69.49%)d 0.00( 0.12%) 0.0004 -0.5509 -0.0190 0.0012 -0.0007 -0.0001 0.4456 -0.0001 0.7038 -0.0308 0.0000 0.0000 -0.0270 0.0071 -0.0207 ( 38.89%) 0.6236* H 12 s(100.00%) -1.0000 -0.0024 9. (1.97616) BD ( 1) C 4 - C 5 ( 48.97%) 0.6998* C 4 s( 34.24%)p 1.92( 65.67%)d 0.00( 0.09%) 0.0000 0.5851 -0.0078 0.0010 -0.0102 -0.0002 0.4486 0.0372 0.6737 0.0048 -0.0005 -0.0007 0.0234 -0.0078 0.0181 ( 51.03%) 0.7143* C 5 s( 35.45%)p 1.82( 64.46%)d 0.00( 0.09%) -0.0002 0.5954 0.0085 0.0011 -0.0006 0.0007 -0.3802 0.0221 -0.7067 -0.0099 -0.0001 -0.0004 0.0215 -0.0053 0.0196 10. (1.62271) BD ( 2) C 4 - C 5 ( 60.99%) 0.7810* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0001 0.0051 -0.0031 -0.0005 0.9993 -0.0243 0.0011 0.0013 0.0099 0.0013 -0.0084 0.0245 0.0001 -0.0008 0.0009 ( 39.01%) 0.6245* C 5 s( 0.02%)p99.99( 99.88%)d 5.50( 0.10%) -0.0001 -0.0113 -0.0078 -0.0001 0.9988 -0.0290 -0.0160 0.0046 -0.0018 -0.0013 -0.0272 -0.0172 -0.0001 -0.0001 0.0000 11. (1.98250) BD ( 1) C 4 - H 11 ( 61.56%) 0.7846* C 4 s( 30.25%)p 2.30( 69.66%)d 0.00( 0.09%) 0.0004 -0.5498 -0.0138 0.0013 -0.0042 -0.0014 -0.3913 0.0136 0.7370 -0.0063 0.0002 -0.0004 0.0216 0.0068 -0.0199 ( 38.44%) 0.6200* H 11 s(100.00%) -1.0000 -0.0014 12. (1.97616) BD ( 1) C 5 - C 6 ( 51.03%) 0.7143* C 5 s( 35.45%)p 1.82( 64.46%)d 0.00( 0.09%) -0.0002 0.5954 0.0084 0.0011 0.0019 0.0006 -0.3802 0.0221 0.7067 0.0099 -0.0002 0.0003 -0.0215 -0.0053 0.0196 ( 48.97%) 0.6998* C 6 s( 34.24%)p 1.92( 65.66%)d 0.00( 0.09%) 0.0000 0.5851 -0.0078 0.0010 -0.0076 -0.0002 0.4486 0.0372 -0.6737 -0.0048 -0.0005 0.0006 -0.0234 -0.0078 0.0181 13. (1.99324) BD ( 1) C 5 - N 8 ( 40.39%) 0.6355* C 5 s( 28.87%)p 2.46( 70.93%)d 0.01( 0.20%) 0.0001 -0.5368 0.0244 0.0029 -0.0194 -0.0067 -0.8413 -0.0323 0.0000 0.0000 -0.0006 0.0002 0.0000 0.0387 0.0220 ( 59.61%) 0.7721* N 8 s( 36.33%)p 1.75( 63.57%)d 0.00( 0.09%) -0.0001 -0.6028 0.0021 -0.0008 0.0304 -0.0034 0.7966 0.0136 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0243 0.0129 14. (1.98251) BD ( 1) C 6 - H 7 ( 61.56%) 0.7846* C 6 s( 30.25%)p 2.30( 69.66%)d 0.00( 0.09%) -0.0004 0.5498 0.0138 -0.0013 0.0022 0.0015 0.3913 -0.0136 0.7370 -0.0063 -0.0003 -0.0003 0.0216 -0.0068 0.0199 ( 38.44%) 0.6200* H 7 s(100.00%) 1.0000 0.0014 15. (1.98966) BD ( 1) N 8 - H 9 ( 70.23%) 0.8380* N 8 s( 25.75%)p 2.88( 74.14%)d 0.00( 0.11%) -0.0002 0.5074 0.0010 -0.0014 -0.2934 0.0042 0.3941 0.0277 -0.7065 -0.0062 -0.0107 0.0250 -0.0127 0.0040 0.0136 ( 29.77%) 0.5456* H 9 s(100.00%) 1.0000 -0.0023 16. (1.98966) BD ( 1) N 8 - H 10 ( 70.23%) 0.8380* N 8 s( 25.75%)p 2.88( 74.14%)d 0.00( 0.11%) -0.0002 0.5074 0.0010 -0.0014 -0.2934 0.0042 0.3941 0.0277 0.7065 0.0062 -0.0107 -0.0250 0.0127 0.0040 0.0136 ( 29.77%) 0.5456* H 10 s(100.00%) 1.0000 -0.0023 17. (1.99921) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 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 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 -0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99897) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99896) CR ( 1) C 5 s(100.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99897) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99950) CR ( 1) N 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.94433) LP ( 1) N 2 s( 29.05%)p 2.44( 70.81%)d 0.00( 0.14%) -0.0003 0.5389 0.0086 0.0003 -0.0011 0.0001 -0.8413 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0324 0.0190 25. (1.88323) LP ( 1) N 8 s( 12.09%)p 7.27( 87.85%)d 0.00( 0.06%) 0.0002 0.3477 0.0004 0.0021 0.9085 -0.0316 0.2284 -0.0023 0.0000 0.0000 -0.0162 0.0000 0.0000 -0.0146 0.0111 26. (0.00785) RY*( 1) C 1 s( 2.53%)p35.50( 89.70%)d 3.08( 7.77%) 0.0000 0.0178 0.1579 -0.0020 0.0005 0.0015 -0.0715 0.3972 -0.0137 0.8567 -0.0005 -0.0008 0.1783 -0.0645 -0.2044 27. (0.00596) RY*( 2) C 1 s( 1.69%)p56.36( 95.45%)d 1.69( 2.86%) 0.0000 -0.0224 0.1008 0.0792 0.0008 -0.0033 0.0216 -0.9094 0.0518 0.3527 -0.0041 -0.0027 0.1346 -0.0339 -0.0964 28. (0.00185) RY*( 3) C 1 s( 0.01%)p 1.00( 4.27%)d22.42( 95.72%) 0.0000 0.0001 0.0078 -0.0039 0.0277 0.2047 0.0000 0.0034 -0.0005 -0.0036 -0.8097 -0.5491 0.0006 0.0021 0.0031 29. (0.00075) RY*( 4) C 1 s( 30.77%)p 0.33( 10.16%)d 1.92( 59.07%) 0.0000 0.0044 0.5539 -0.0296 -0.0003 -0.0297 -0.0118 0.0268 -0.0198 -0.3154 -0.0081 0.0060 0.0368 -0.2662 -0.7200 30. (0.00057) RY*( 5) C 1 s( 0.01%)p 1.00( 88.16%)d 0.13( 11.83%) 0.0000 0.0005 0.0079 -0.0052 -0.0195 -0.9387 0.0010 0.0035 -0.0004 0.0096 -0.3193 0.1203 -0.0024 0.0209 0.0377 31. (0.00032) RY*( 6) C 1 s( 61.47%)p 0.01( 0.46%)d 0.62( 38.07%) 0.0000 0.0064 0.7836 -0.0265 0.0012 0.0281 0.0161 -0.0009 -0.0354 0.0478 0.0153 0.0024 -0.2871 0.2980 0.4574 32. (0.00006) RY*( 7) C 1 s( 29.99%)p 0.07( 2.09%)d 2.26( 67.92%) 33. (0.00000) RY*( 8) C 1 s( 72.43%)p 0.04( 2.57%)d 0.35( 25.01%) 34. (0.00001) RY*( 9) C 1 s( 1.13%)p 0.01( 0.02%)d87.76( 98.86%) 35. (0.00000) RY*(10) C 1 s( 0.03%)p99.99( 7.53%)d99.99( 92.45%) 36. (0.00508) RY*( 1) N 2 s( 0.44%)p99.99( 99.28%)d 0.64( 0.28%) 0.0000 0.0089 0.0643 -0.0122 0.0000 -0.0022 0.0278 0.9960 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0507 -0.0154 37. (0.00232) RY*( 2) N 2 s( 0.00%)p 1.00( 98.64%)d 0.01( 1.36%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0002 0.0000 0.0000 -0.0476 0.9921 0.0000 -0.0030 0.1164 0.0000 0.0000 38. (0.00084) RY*( 3) N 2 s( 0.04%)p99.99( 97.98%)d56.00( 1.99%) 0.0000 0.0000 0.0185 -0.0035 -0.0041 0.9898 0.0002 0.0011 0.0000 -0.0003 0.1327 -0.0474 0.0000 -0.0026 -0.0002 39. (0.00033) RY*( 4) N 2 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 0.0000 0.0000 0.0012 -0.0002 0.0049 0.0469 0.0000 0.0000 0.0003 0.0036 0.0065 0.9988 -0.0051 -0.0002 -0.0001 40. (0.00027) RY*( 5) N 2 s( 0.00%)p 1.00( 1.82%)d53.99( 98.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0629 -0.1193 0.0000 0.0055 0.9909 0.0000 0.0000 41. (0.00007) RY*( 6) N 2 s( 78.20%)p 0.01( 0.54%)d 0.27( 21.26%) 42. (0.00005) RY*( 7) N 2 s( 7.37%)p 0.05( 0.35%)d12.53( 92.28%) 43. (0.00002) RY*( 8) N 2 s( 19.34%)p 0.00( 0.08%)d 4.17( 80.58%) 44. (0.00000) RY*( 9) N 2 s( 94.74%)p 0.00( 0.02%)d 0.06( 5.24%) 45. (0.00000) RY*(10) N 2 s( 0.00%)p 1.00( 2.08%)d47.03( 97.92%) 46. (0.00785) RY*( 1) C 3 s( 2.53%)p35.50( 89.70%)d 3.08( 7.77%) 0.0000 0.0178 0.1579 -0.0020 0.0004 0.0016 -0.0715 0.3972 0.0137 -0.8567 -0.0004 0.0008 -0.1783 -0.0645 -0.2044 47. (0.00596) RY*( 2) C 3 s( 1.69%)p56.36( 95.45%)d 1.69( 2.86%) 0.0000 -0.0224 0.1008 0.0792 0.0001 -0.0030 0.0216 -0.9093 -0.0518 -0.3527 -0.0035 0.0025 -0.1346 -0.0339 -0.0964 48. (0.00215) RY*( 3) C 3 s( 0.01%)p 1.00( 8.17%)d11.23( 91.82%) 0.0000 0.0000 0.0062 -0.0035 -0.0163 0.2854 0.0000 0.0025 0.0004 0.0031 -0.7801 0.5565 -0.0006 0.0015 0.0028 49. (0.00075) RY*( 4) C 3 s( 30.77%)p 0.33( 10.14%)d 1.92( 59.09%) 0.0000 0.0044 0.5539 -0.0296 -0.0003 -0.0262 -0.0118 0.0268 0.0198 0.3154 -0.0096 -0.0040 -0.0368 -0.2663 -0.7201 50. (0.00054) RY*( 5) C 3 s( 0.02%)p99.99( 84.26%)d99.99( 15.73%) 0.0000 0.0005 0.0126 -0.0055 -0.0229 -0.9176 0.0010 0.0034 0.0006 -0.0088 -0.3873 -0.0734 0.0031 0.0210 0.0372 51. (0.00032) RY*( 6) C 3 s( 61.46%)p 0.01( 0.47%)d 0.62( 38.07%) 0.0000 0.0064 0.7835 -0.0264 0.0014 0.0306 0.0161 -0.0010 0.0354 -0.0478 0.0174 -0.0028 0.2871 0.2979 0.4574 52. (0.00006) RY*( 7) C 3 s( 29.99%)p 0.07( 2.09%)d 2.26( 67.92%) 53. (0.00000) RY*( 8) C 3 s( 72.43%)p 0.04( 2.57%)d 0.35( 25.01%) 54. (0.00001) RY*( 9) C 3 s( 1.13%)p 0.01( 0.02%)d87.75( 98.86%) 55. (0.00000) RY*(10) C 3 s( 0.03%)p99.99( 7.54%)d99.99( 92.43%) 56. (0.00482) RY*( 1) C 4 s( 0.01%)p 1.00( 96.70%)d 0.03( 3.29%) 0.0000 -0.0052 -0.0049 0.0063 -0.0006 -0.0293 -0.0065 0.7920 -0.0337 -0.5811 -0.0043 0.0001 0.1462 -0.0376 -0.1007 57. (0.00263) RY*( 2) C 4 s( 0.13%)p99.99( 98.46%)d10.94( 1.41%) 0.0000 -0.0109 0.0340 0.0039 0.0019 -0.0004 0.0417 -0.5955 0.0162 -0.7925 -0.0142 -0.0110 0.1103 0.0250 0.0317 58. (0.00078) RY*( 3) C 4 s( 0.30%)p99.99( 86.44%)d44.12( 13.26%) 0.0000 0.0010 0.0518 0.0181 -0.0174 -0.9289 -0.0006 -0.0201 -0.0008 0.0290 -0.2270 -0.2833 0.0268 -0.0094 -0.0048 59. (0.00043) RY*( 4) C 4 s( 2.65%)p 4.32( 11.44%)d32.46( 85.91%) 0.0000 0.0005 0.1603 0.0278 0.0118 0.3374 -0.0026 0.0179 0.0022 0.0122 -0.8302 -0.4116 -0.0098 0.0104 -0.0168 60. (0.00028) RY*( 5) C 4 s( 95.58%)p 0.00( 0.21%)d 0.04( 4.22%) 0.0000 0.0047 0.9714 0.1098 0.0020 -0.0042 -0.0137 0.0260 0.0123 0.0319 0.1489 0.0833 0.0674 0.0846 0.0371 61. (0.00008) RY*( 6) C 4 s( 1.01%)p 1.11( 1.12%)d96.94( 97.87%) 62. (0.00004) RY*( 7) C 4 s( 17.23%)p 0.18( 3.13%)d 4.62( 79.64%) 63. (0.00001) RY*( 8) C 4 s( 82.03%)p 0.01( 0.53%)d 0.21( 17.44%) 64. (0.00001) RY*( 9) C 4 s( 0.92%)p 0.02( 0.02%)d99.99( 99.06%) 65. (0.00002) RY*(10) C 4 s( 0.21%)p10.74( 2.25%)d99.99( 97.55%) 66. (0.00624) RY*( 1) C 5 s( 3.00%)p30.70( 92.20%)d 1.60( 4.80%) 0.0000 -0.0405 0.1682 0.0095 -0.0034 0.0635 0.0036 0.9581 0.0000 -0.0027 -0.0620 -0.0046 -0.0005 0.1158 0.1752 67. (0.00561) RY*( 2) C 5 s( 0.00%)p 1.00( 96.78%)d 0.03( 3.22%) 0.0000 -0.0001 0.0014 -0.0001 0.0015 0.0012 0.0000 0.0027 -0.0083 0.9837 0.0044 0.0029 0.1794 0.0004 0.0005 68. (0.00268) RY*( 3) C 5 s( 3.69%)p 2.56( 9.46%)d23.51( 86.85%) 0.0000 -0.0011 0.1908 -0.0231 0.0377 0.3052 0.0027 0.0054 -0.0001 -0.0047 0.9236 0.1235 -0.0031 0.0151 -0.0013 69. (0.00114) RY*( 4) C 5 s( 0.06%)p24.72( 1.52%)d99.99( 98.42%) 0.0000 0.0013 0.0223 -0.0107 0.0111 -0.1224 0.0030 -0.0054 -0.0018 0.0052 -0.0971 0.9857 -0.0417 0.0261 0.0276 70. (0.00093) RY*( 5) C 5 s( 35.72%)p 1.23( 43.84%)d 0.57( 20.44%) 0.0000 0.0161 0.5794 -0.1456 -0.0118 -0.6453 0.0389 -0.1425 0.0002 -0.0011 0.1000 -0.1020 0.0056 0.3138 0.2924 71. (0.00035) RY*( 6) C 5 s( 0.00%)p 1.00( 3.31%)d29.21( 96.69%) 0.0000 0.0001 0.0053 -0.0003 -0.0004 0.0043 0.0002 -0.0017 -0.0323 0.1790 0.0007 -0.0421 -0.9824 0.0016 0.0010 72. (0.00023) RY*( 7) C 5 s( 41.33%)p 1.08( 44.70%)d 0.34( 13.97%) 0.0000 0.0109 0.6416 0.0391 0.0159 0.6372 0.0214 -0.2006 0.0002 -0.0007 -0.3471 0.0251 0.0054 0.1297 0.0420 73. (0.00010) RY*( 8) C 5 s( 18.09%)p 0.33( 6.05%)d 4.19( 75.86%) 74. (0.00004) RY*( 9) C 5 s( 95.13%)p 0.02( 2.34%)d 0.03( 2.53%) 75. (0.00001) RY*(10) C 5 s( 3.17%)p 0.03( 0.09%)d30.56( 96.75%) 76. (0.00481) RY*( 1) C 6 s( 0.01%)p 1.00( 96.70%)d 0.03( 3.29%) 0.0000 -0.0052 -0.0051 0.0063 -0.0017 -0.0275 -0.0065 0.7923 0.0337 0.5808 -0.0023 -0.0014 -0.1462 -0.0376 -0.1006 77. (0.00263) RY*( 2) C 6 s( 0.13%)p99.99( 98.46%)d10.94( 1.41%) 0.0000 -0.0110 0.0340 0.0039 0.0008 0.0021 0.0417 -0.5951 -0.0162 0.7927 -0.0145 0.0108 -0.1104 0.0250 0.0317 78. (0.00073) RY*( 3) C 6 s( 0.20%)p99.99( 93.60%)d31.73( 6.21%) 0.0000 0.0009 0.0413 0.0158 -0.0236 -0.9666 -0.0003 -0.0217 0.0011 -0.0244 -0.1049 0.2238 -0.0301 -0.0091 -0.0017 79. (0.00046) RY*( 4) C 6 s( 2.71%)p 1.56( 4.22%)d34.41( 93.08%) 0.0000 0.0006 0.1616 0.0308 -0.0024 0.2041 -0.0028 0.0168 -0.0018 -0.0157 -0.8534 0.4497 0.0034 0.0092 -0.0159 80. (0.00028) RY*( 5) C 6 s( 95.63%)p 0.00( 0.21%)d 0.04( 4.16%) 0.0000 0.0047 0.9717 0.1095 0.0036 0.0091 -0.0136 0.0261 -0.0123 -0.0317 0.1465 -0.0848 -0.0664 0.0846 0.0367 81. (0.00008) RY*( 6) C 6 s( 1.01%)p 1.11( 1.12%)d97.10( 97.87%) 82. (0.00004) RY*( 7) C 6 s( 17.23%)p 0.18( 3.13%)d 4.62( 79.65%) 83. (0.00001) RY*( 8) C 6 s( 81.15%)p 0.01( 0.53%)d 0.23( 18.32%) 84. (0.00001) RY*( 9) C 6 s( 1.80%)p 0.01( 0.02%)d54.59( 98.18%) 85. (0.00002) RY*(10) C 6 s( 0.20%)p11.43( 2.31%)d99.99( 97.49%) 86. (0.00063) RY*( 1) H 7 s(100.00%) -0.0014 1.0000 87. (0.00250) RY*( 1) N 8 s( 0.00%)p 1.00( 94.19%)d 0.06( 5.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.9705 0.0000 0.0272 -0.2395 0.0000 0.0000 88. (0.00240) RY*( 2) N 8 s( 2.24%)p41.01( 91.80%)d 2.66( 5.97%) 0.0000 -0.0005 0.1496 -0.0002 -0.0291 -0.9537 0.0021 -0.0873 0.0000 0.0000 0.2430 0.0000 0.0000 0.0051 -0.0242 89. (0.00019) RY*( 3) N 8 s( 24.40%)p 2.82( 68.78%)d 0.28( 6.82%) 0.0000 -0.0182 0.4932 -0.0188 0.0127 -0.0437 -0.0378 0.8272 0.0000 0.0000 -0.1579 0.0000 0.0000 0.0697 0.1961 90. (0.00005) RY*( 4) N 8 s( 63.39%)p 0.46( 29.27%)d 0.12( 7.35%) 91. (0.00001) RY*( 5) N 8 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 92. (0.00000) RY*( 6) N 8 s( 0.12%)p69.35( 8.30%)d99.99( 91.58%) 93. (0.00000) RY*( 7) N 8 s( 98.84%)p 0.01( 1.01%)d 0.00( 0.15%) 94. (0.00001) RY*( 8) N 8 s( 0.00%)p 1.00( 5.77%)d16.32( 94.23%) 95. (0.00001) RY*( 9) N 8 s( 0.19%)p 1.82( 0.35%)d99.99( 99.46%) 96. (0.00000) RY*(10) N 8 s( 10.91%)p 0.06( 0.64%)d 8.11( 88.45%) 97. (0.00097) RY*( 1) H 9 s(100.00%) 0.0023 1.0000 98. (0.00097) RY*( 1) H 10 s(100.00%) 0.0023 1.0000 99. (0.00063) RY*( 1) H 11 s(100.00%) -0.0014 1.0000 100. (0.00072) RY*( 1) H 12 s(100.00%) -0.0024 1.0000 101. (0.00072) RY*( 1) H 13 s(100.00%) -0.0024 1.0000 102. (0.01213) BD*( 1) C 1 - N 2 ( 59.26%) 0.7698* C 1 s( 31.38%)p 2.18( 68.51%)d 0.00( 0.11%) -0.0001 0.5596 -0.0260 -0.0004 -0.0012 0.0000 -0.4244 -0.0731 -0.7065 -0.0209 0.0000 0.0001 0.0266 -0.0064 0.0199 ( 40.74%) -0.6383* N 2 s( 35.42%)p 1.81( 64.24%)d 0.01( 0.34%) -0.0002 0.5951 -0.0066 -0.0002 -0.0004 0.0000 0.3802 -0.0139 0.7049 0.0282 0.0000 0.0000 0.0481 -0.0269 0.0180 103. (0.02002) BD*( 1) C 1 - C 6 ( 51.37%) 0.7167* C 1 s( 38.18%)p 1.62( 61.72%)d 0.00( 0.10%) 0.0001 0.6179 -0.0026 0.0015 -0.0005 0.0003 0.7843 0.0214 0.0148 0.0372 -0.0001 0.0000 0.0003 -0.0260 -0.0174 ( 48.63%) -0.6974* C 6 s( 35.45%)p 1.82( 64.46%)d 0.00( 0.09%) -0.0002 0.5953 -0.0096 0.0003 -0.0006 0.0003 -0.8016 -0.0274 -0.0186 0.0320 0.0002 0.0001 0.0057 -0.0251 -0.0141 104. (0.30455) BD*( 2) C 1 - C 6 ( 59.50%) 0.7714* C 1 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0002 -0.0010 -0.0001 0.9989 -0.0331 0.0005 0.0005 -0.0018 -0.0005 0.0324 -0.0098 -0.0002 -0.0001 0.0000 ( 40.50%) -0.6364* C 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0036 -0.0022 -0.0003 0.9993 -0.0267 0.0020 0.0015 -0.0067 -0.0001 -0.0193 -0.0183 -0.0003 -0.0009 0.0006 105. (0.01548) BD*( 1) C 1 - H 13 ( 38.89%) 0.6236* C 1 s( 30.39%)p 2.29( 69.49%)d 0.00( 0.12%) 0.0004 -0.5509 -0.0190 0.0012 -0.0014 -0.0001 0.4456 -0.0001 -0.7038 0.0308 0.0000 0.0000 0.0270 0.0071 -0.0207 ( 61.11%) -0.7817* H 13 s(100.00%) -1.0000 -0.0024 106. (0.01213) BD*( 1) N 2 - C 3 ( 40.74%) 0.6383* N 2 s( 35.42%)p 1.81( 64.24%)d 0.01( 0.34%) 0.0002 -0.5951 0.0066 0.0002 0.0000 0.0000 -0.3802 0.0139 0.7049 0.0282 0.0000 0.0000 0.0481 0.0269 -0.0180 ( 59.26%) -0.7698* C 3 s( 31.38%)p 2.18( 68.51%)d 0.00( 0.11%) 0.0001 -0.5596 0.0260 0.0004 0.0009 0.0000 0.4244 0.0731 -0.7065 -0.0209 0.0000 0.0001 0.0266 0.0064 -0.0199 107. (0.38866) BD*( 2) N 2 - C 3 ( 35.95%) 0.5996* N 2 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 -0.0008 0.0000 0.0001 -0.9984 0.0037 0.0007 -0.0001 -0.0003 -0.0001 -0.0561 0.0050 0.0000 0.0000 -0.0001 ( 64.05%) -0.8003* C 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 -0.0005 0.0006 0.0003 -0.9991 0.0254 -0.0004 0.0000 -0.0011 -0.0003 0.0054 -0.0348 0.0000 0.0001 -0.0001 108. (0.02003) BD*( 1) C 3 - C 4 ( 51.37%) 0.7167* C 3 s( 38.18%)p 1.62( 61.72%)d 0.00( 0.10%) 0.0001 0.6179 -0.0026 0.0015 -0.0006 0.0003 0.7843 0.0214 -0.0148 -0.0372 -0.0001 0.0000 -0.0003 -0.0260 -0.0174 ( 48.63%) -0.6974* C 4 s( 35.45%)p 1.82( 64.46%)d 0.00( 0.09%) -0.0002 0.5953 -0.0096 0.0003 -0.0023 0.0003 -0.8016 -0.0274 0.0186 -0.0320 0.0003 -0.0001 -0.0057 -0.0251 -0.0141 109. (0.01548) BD*( 1) C 3 - H 12 ( 38.89%) 0.6236* C 3 s( 30.39%)p 2.29( 69.49%)d 0.00( 0.12%) -0.0004 0.5509 0.0190 -0.0012 0.0007 0.0001 -0.4456 0.0001 -0.7038 0.0308 0.0000 0.0000 0.0270 -0.0071 0.0207 ( 61.11%) -0.7817* H 12 s(100.00%) 1.0000 0.0024 110. (0.02034) BD*( 1) C 4 - C 5 ( 51.03%) 0.7143* C 4 s( 34.24%)p 1.92( 65.67%)d 0.00( 0.09%) 0.0000 0.5851 -0.0078 0.0010 -0.0102 -0.0002 0.4486 0.0372 0.6737 0.0048 -0.0005 -0.0007 0.0234 -0.0078 0.0181 ( 48.97%) -0.6998* C 5 s( 35.45%)p 1.82( 64.46%)d 0.00( 0.09%) -0.0002 0.5954 0.0085 0.0011 -0.0006 0.0007 -0.3802 0.0221 -0.7067 -0.0099 -0.0001 -0.0004 0.0215 -0.0053 0.0196 111. (0.36817) BD*( 2) C 4 - C 5 ( 39.01%) 0.6245* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0001 -0.0051 0.0031 0.0005 -0.9993 0.0243 -0.0011 -0.0013 -0.0099 -0.0013 0.0084 -0.0245 -0.0001 0.0008 -0.0009 ( 60.99%) -0.7810* C 5 s( 0.02%)p99.99( 99.88%)d 5.50( 0.10%) 0.0001 0.0113 0.0078 0.0001 -0.9988 0.0290 0.0160 -0.0046 0.0018 0.0013 0.0272 0.0172 0.0001 0.0001 0.0000 112. (0.01013) BD*( 1) C 4 - H 11 ( 38.44%) 0.6200* C 4 s( 30.25%)p 2.30( 69.66%)d 0.00( 0.09%) -0.0004 0.5498 0.0138 -0.0013 0.0042 0.0014 0.3913 -0.0136 -0.7370 0.0063 -0.0002 0.0004 -0.0216 -0.0068 0.0199 ( 61.56%) -0.7846* H 11 s(100.00%) 1.0000 0.0014 113. (0.02033) BD*( 1) C 5 - C 6 ( 48.97%) 0.6998* C 5 s( 35.45%)p 1.82( 64.46%)d 0.00( 0.09%) 0.0002 -0.5954 -0.0084 -0.0011 -0.0019 -0.0006 0.3802 -0.0221 -0.7067 -0.0099 0.0002 -0.0003 0.0215 0.0053 -0.0196 ( 51.03%) -0.7143* C 6 s( 34.24%)p 1.92( 65.66%)d 0.00( 0.09%) 0.0000 -0.5851 0.0078 -0.0010 0.0076 0.0002 -0.4486 -0.0372 0.6737 0.0048 0.0005 -0.0006 0.0234 0.0078 -0.0181 114. (0.01489) BD*( 1) C 5 - N 8 ( 59.61%) 0.7721* C 5 s( 28.87%)p 2.46( 70.93%)d 0.01( 0.20%) 0.0001 -0.5368 0.0244 0.0029 -0.0194 -0.0067 -0.8413 -0.0323 0.0000 0.0000 -0.0006 0.0002 0.0000 0.0387 0.0220 ( 40.39%) -0.6355* N 8 s( 36.33%)p 1.75( 63.57%)d 0.00( 0.09%) -0.0001 -0.6028 0.0021 -0.0008 0.0304 -0.0034 0.7966 0.0136 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0243 0.0129 115. (0.01013) BD*( 1) C 6 - H 7 ( 38.44%) 0.6200* C 6 s( 30.25%)p 2.30( 69.66%)d 0.00( 0.09%) 0.0004 -0.5498 -0.0138 0.0013 -0.0022 -0.0015 -0.3913 0.0136 -0.7370 0.0063 0.0003 0.0003 -0.0216 0.0068 -0.0199 ( 61.56%) -0.7846* H 7 s(100.00%) -1.0000 -0.0014 116. (0.00535) BD*( 1) N 8 - H 9 ( 29.77%) 0.5456* N 8 s( 25.75%)p 2.88( 74.14%)d 0.00( 0.11%) 0.0002 -0.5074 -0.0010 0.0014 0.2934 -0.0042 -0.3941 -0.0277 0.7065 0.0062 0.0107 -0.0250 0.0127 -0.0040 -0.0136 ( 70.23%) -0.8380* H 9 s(100.00%) -1.0000 0.0023 117. (0.00535) BD*( 1) N 8 - H 10 ( 29.77%) 0.5456* N 8 s( 25.75%)p 2.88( 74.14%)d 0.00( 0.11%) 0.0002 -0.5074 -0.0010 0.0014 0.2934 -0.0042 -0.3941 -0.0277 -0.7065 -0.0062 0.0107 0.0250 -0.0127 -0.0040 -0.0136 ( 70.23%) -0.8380* H 10 s(100.00%) -1.0000 0.0023 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - N 2 147.8 269.9 145.6 269.9 2.2 26.6 90.1 5.6 2. BD ( 1) C 1 - C 6 87.7 90.0 86.3 90.0 1.4 89.1 270.0 3.2 3. BD ( 2) C 1 - C 6 87.7 90.0 89.9 180.1 90.1 90.4 0.2 90.2 4. BD ( 1) C 1 - H 13 32.1 270.1 33.5 270.2 1.4 -- -- -- 5. BD ( 1) N 2 - C 3 147.8 89.9 153.4 90.0 5.6 34.4 269.9 2.2 6. BD ( 2) N 2 - C 3 147.8 89.9 90.0 0.0 90.0 90.1 180.0 90.0 7. BD ( 1) C 3 - C 4 92.3 90.0 93.7 90.0 1.4 90.9 269.9 3.2 8. BD ( 1) C 3 - H 12 147.9 270.1 146.5 270.1 1.4 -- -- -- 9. BD ( 1) C 4 - C 5 31.5 90.8 35.6 91.2 4.2 153.4 270.0 4.9 10. BD ( 2) C 4 - C 5 31.5 90.8 89.3 0.1 89.8 89.8 179.3 90.9 12. BD ( 1) C 5 - C 6 31.5 270.8 26.6 270.4 4.9 144.4 90.9 4.1 13. BD ( 1) C 5 - N 8 90.0 87.2 90.0 88.3 1.1 -- -- -- 15. BD ( 1) N 8 - H 9 145.6 129.8 144.3 124.4 3.4 -- -- -- 16. BD ( 1) N 8 - H 10 34.4 129.8 35.7 124.4 3.4 -- -- -- 24. LP ( 1) N 2 -- -- 90.0 269.9 -- -- -- -- 25. LP ( 1) N 8 -- -- 90.0 14.5 -- -- -- -- 104. BD*( 2) C 1 - C 6 87.7 90.0 89.9 180.1 90.1 90.4 0.2 90.2 107. BD*( 2) N 2 - C 3 147.8 89.9 90.0 0.0 90.0 90.1 180.0 90.0 111. BD*( 2) C 4 - C 5 31.5 90.8 89.3 0.1 89.8 89.8 179.3 90.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - N 2 / 47. RY*( 2) C 3 5.07 2.19 0.094 1. BD ( 1) C 1 - N 2 / 77. RY*( 2) C 6 1.82 2.06 0.055 1. BD ( 1) C 1 - N 2 /103. BD*( 1) C 1 - C 6 1.71 1.91 0.051 1. BD ( 1) C 1 - N 2 /105. BD*( 1) C 1 - H 13 0.58 1.80 0.029 1. BD ( 1) C 1 - N 2 /106. BD*( 1) N 2 - C 3 1.16 1.87 0.042 1. BD ( 1) C 1 - N 2 /109. BD*( 1) C 3 - H 12 3.11 1.80 0.067 1. BD ( 1) C 1 - N 2 /115. BD*( 1) C 6 - H 7 2.04 1.79 0.054 2. BD ( 1) C 1 - C 6 / 36. RY*( 1) N 2 0.87 2.09 0.038 2. BD ( 1) C 1 - C 6 / 37. RY*( 2) N 2 1.58 2.31 0.054 2. BD ( 1) C 1 - C 6 / 66. RY*( 1) C 5 1.11 2.29 0.045 2. BD ( 1) C 1 - C 6 / 67. RY*( 2) C 5 2.71 2.11 0.068 2. BD ( 1) C 1 - C 6 /102. BD*( 1) C 1 - N 2 1.46 1.76 0.045 2. BD ( 1) C 1 - C 6 /105. BD*( 1) C 1 - H 13 1.28 1.69 0.041 2. BD ( 1) C 1 - C 6 /113. BD*( 1) C 5 - C 6 3.50 1.77 0.070 2. BD ( 1) C 1 - C 6 /114. BD*( 1) C 5 - N 8 5.05 1.65 0.082 2. BD ( 1) C 1 - C 6 /115. BD*( 1) C 6 - H 7 1.90 1.67 0.050 3. BD ( 2) C 1 - C 6 / 38. RY*( 3) N 2 1.58 1.43 0.046 3. BD ( 2) C 1 - C 6 / 69. RY*( 4) C 5 0.81 2.50 0.044 3. BD ( 2) C 1 - C 6 / 70. RY*( 5) C 5 0.57 1.74 0.030 3. BD ( 2) C 1 - C 6 / 72. RY*( 7) C 5 0.93 1.44 0.035 3. BD ( 2) C 1 - C 6 / 78. RY*( 3) C 6 0.75 1.24 0.029 3. BD ( 2) C 1 - C 6 /104. BD*( 2) C 1 - C 6 0.89 0.50 0.019 3. BD ( 2) C 1 - C 6 /107. BD*( 2) N 2 - C 3 23.76 0.48 0.097 3. BD ( 2) C 1 - C 6 /111. BD*( 2) C 4 - C 5 55.20 0.49 0.149 4. BD ( 1) C 1 - H 13 / 36. RY*( 1) N 2 1.76 1.86 0.051 4. BD ( 1) C 1 - H 13 / 76. RY*( 1) C 6 0.99 2.09 0.041 4. BD ( 1) C 1 - H 13 / 77. RY*( 2) C 6 0.76 1.72 0.032 4. BD ( 1) C 1 - H 13 /103. BD*( 1) C 1 - C 6 0.79 1.57 0.031 4. BD ( 1) C 1 - H 13 /106. BD*( 1) N 2 - C 3 5.47 1.53 0.082 4. BD ( 1) C 1 - H 13 /113. BD*( 1) C 5 - C 6 5.00 1.55 0.079 5. BD ( 1) N 2 - C 3 / 27. RY*( 2) C 1 5.07 2.19 0.094 5. BD ( 1) N 2 - C 3 / 57. RY*( 2) C 4 1.82 2.06 0.055 5. BD ( 1) N 2 - C 3 /102. BD*( 1) C 1 - N 2 1.16 1.87 0.042 5. BD ( 1) N 2 - C 3 /105. BD*( 1) C 1 - H 13 3.11 1.80 0.067 5. BD ( 1) N 2 - C 3 /108. BD*( 1) C 3 - C 4 1.71 1.91 0.051 5. BD ( 1) N 2 - C 3 /109. BD*( 1) C 3 - H 12 0.58 1.80 0.029 5. BD ( 1) N 2 - C 3 /112. BD*( 1) C 4 - H 11 2.04 1.79 0.054 6. BD ( 2) N 2 - C 3 / 28. RY*( 3) C 1 2.27 2.71 0.075 6. BD ( 2) N 2 - C 3 / 30. RY*( 5) C 1 1.37 1.32 0.041 6. BD ( 2) N 2 - C 3 / 58. RY*( 3) C 4 0.67 1.38 0.029 6. BD ( 2) N 2 - C 3 / 59. RY*( 4) C 4 0.71 2.42 0.040 6. BD ( 2) N 2 - C 3 /104. BD*( 2) C 1 - C 6 62.11 0.54 0.165 6. BD ( 2) N 2 - C 3 /111. BD*( 2) C 4 - C 5 19.53 0.53 0.093 7. BD ( 1) C 3 - C 4 / 36. RY*( 1) N 2 0.87 2.09 0.038 7. BD ( 1) C 3 - C 4 / 37. RY*( 2) N 2 1.58 2.31 0.054 7. BD ( 1) C 3 - C 4 / 66. RY*( 1) C 5 1.13 2.29 0.046 7. BD ( 1) C 3 - C 4 / 67. RY*( 2) C 5 2.69 2.11 0.067 7. BD ( 1) C 3 - C 4 /106. BD*( 1) N 2 - C 3 1.46 1.76 0.045 7. BD ( 1) C 3 - C 4 /109. BD*( 1) C 3 - H 12 1.28 1.69 0.041 7. BD ( 1) C 3 - C 4 /110. BD*( 1) C 4 - C 5 3.50 1.77 0.070 7. BD ( 1) C 3 - C 4 /112. BD*( 1) C 4 - H 11 1.90 1.67 0.050 7. BD ( 1) C 3 - C 4 /114. BD*( 1) C 5 - N 8 5.05 1.65 0.082 8. BD ( 1) C 3 - H 12 / 36. RY*( 1) N 2 1.76 1.86 0.051 8. BD ( 1) C 3 - H 12 / 56. RY*( 1) C 4 0.99 2.09 0.041 8. BD ( 1) C 3 - H 12 / 57. RY*( 2) C 4 0.76 1.72 0.032 8. BD ( 1) C 3 - H 12 /102. BD*( 1) C 1 - N 2 5.47 1.53 0.082 8. BD ( 1) C 3 - H 12 /108. BD*( 1) C 3 - C 4 0.79 1.57 0.031 8. BD ( 1) C 3 - H 12 /110. BD*( 1) C 4 - C 5 5.00 1.55 0.079 9. BD ( 1) C 4 - C 5 / 46. RY*( 1) C 3 3.15 2.05 0.072 9. BD ( 1) C 4 - C 5 / 76. RY*( 1) C 6 1.96 2.31 0.060 9. BD ( 1) C 4 - C 5 / 87. RY*( 1) N 8 1.20 2.28 0.047 9. BD ( 1) C 4 - C 5 /108. BD*( 1) C 3 - C 4 2.93 1.79 0.065 9. BD ( 1) C 4 - C 5 /109. BD*( 1) C 3 - H 12 2.36 1.68 0.056 9. BD ( 1) C 4 - C 5 /112. BD*( 1) C 4 - H 11 1.53 1.66 0.045 9. BD ( 1) C 4 - C 5 /113. BD*( 1) C 5 - C 6 4.27 1.77 0.078 9. BD ( 1) C 4 - C 5 /114. BD*( 1) C 5 - N 8 1.54 1.65 0.045 9. BD ( 1) C 4 - C 5 /115. BD*( 1) C 6 - H 7 2.86 1.66 0.062 9. BD ( 1) C 4 - C 5 /117. BD*( 1) N 8 - H 10 2.31 1.66 0.056 10. BD ( 2) C 4 - C 5 / 50. RY*( 5) C 3 3.20 1.32 0.065 10. BD ( 2) C 4 - C 5 / 59. RY*( 4) C 4 0.73 2.37 0.041 10. BD ( 2) C 4 - C 5 / 78. RY*( 3) C 6 2.19 1.23 0.051 10. BD ( 2) C 4 - C 5 / 88. RY*( 2) N 8 1.98 1.36 0.051 10. BD ( 2) C 4 - C 5 /104. BD*( 2) C 1 - C 6 24.78 0.49 0.100 10. BD ( 2) C 4 - C 5 /107. BD*( 2) N 2 - C 3 76.19 0.46 0.168 10. BD ( 2) C 4 - C 5 /111. BD*( 2) C 4 - C 5 1.48 0.48 0.024 10. BD ( 2) C 4 - C 5 /117. BD*( 1) N 8 - H 10 0.60 1.04 0.025 11. BD ( 1) C 4 - H 11 / 47. RY*( 2) C 3 1.41 1.85 0.046 11. BD ( 1) C 4 - H 11 / 66. RY*( 1) C 5 2.01 2.07 0.058 11. BD ( 1) C 4 - H 11 /106. BD*( 1) N 2 - C 3 5.33 1.53 0.081 11. BD ( 1) C 4 - H 11 /108. BD*( 1) C 3 - C 4 1.57 1.57 0.044 11. BD ( 1) C 4 - H 11 /110. BD*( 1) C 4 - C 5 1.31 1.55 0.040 11. BD ( 1) C 4 - H 11 /113. BD*( 1) C 5 - C 6 4.70 1.55 0.076 12. BD ( 1) C 5 - C 6 / 26. RY*( 1) C 1 3.15 2.05 0.072 12. BD ( 1) C 5 - C 6 / 56. RY*( 1) C 4 1.96 2.31 0.060 12. BD ( 1) C 5 - C 6 / 87. RY*( 1) N 8 1.20 2.28 0.047 12. BD ( 1) C 5 - C 6 /103. BD*( 1) C 1 - C 6 2.93 1.79 0.065 12. BD ( 1) C 5 - C 6 /105. BD*( 1) C 1 - H 13 2.36 1.68 0.056 12. BD ( 1) C 5 - C 6 /110. BD*( 1) C 4 - C 5 4.27 1.77 0.078 12. BD ( 1) C 5 - C 6 /112. BD*( 1) C 4 - H 11 2.86 1.66 0.062 12. BD ( 1) C 5 - C 6 /114. BD*( 1) C 5 - N 8 1.54 1.65 0.045 12. BD ( 1) C 5 - C 6 /115. BD*( 1) C 6 - H 7 1.53 1.66 0.045 12. BD ( 1) C 5 - C 6 /116. BD*( 1) N 8 - H 9 2.32 1.66 0.056 13. BD ( 1) C 5 - N 8 / 56. RY*( 1) C 4 1.02 2.43 0.045 13. BD ( 1) C 5 - N 8 / 76. RY*( 1) C 6 1.02 2.43 0.045 13. BD ( 1) C 5 - N 8 /103. BD*( 1) C 1 - C 6 1.55 1.91 0.049 13. BD ( 1) C 5 - N 8 /108. BD*( 1) C 3 - C 4 1.55 1.91 0.049 13. BD ( 1) C 5 - N 8 /110. BD*( 1) C 4 - C 5 1.92 1.89 0.054 13. BD ( 1) C 5 - N 8 /113. BD*( 1) C 5 - C 6 1.92 1.89 0.054 14. BD ( 1) C 6 - H 7 / 27. RY*( 2) C 1 1.41 1.85 0.046 14. BD ( 1) C 6 - H 7 / 66. RY*( 1) C 5 2.01 2.07 0.058 14. BD ( 1) C 6 - H 7 /102. BD*( 1) C 1 - N 2 5.33 1.53 0.081 14. BD ( 1) C 6 - H 7 /103. BD*( 1) C 1 - C 6 1.57 1.57 0.044 14. BD ( 1) C 6 - H 7 /110. BD*( 1) C 4 - C 5 4.70 1.55 0.076 14. BD ( 1) C 6 - H 7 /113. BD*( 1) C 5 - C 6 1.31 1.55 0.040 15. BD ( 1) N 8 - H 9 / 67. RY*( 2) C 5 1.20 2.02 0.044 15. BD ( 1) N 8 - H 9 / 70. RY*( 5) C 5 0.66 2.27 0.035 15. BD ( 1) N 8 - H 9 /111. BD*( 2) C 4 - C 5 0.76 1.02 0.027 15. BD ( 1) N 8 - H 9 /113. BD*( 1) C 5 - C 6 5.28 1.69 0.085 16. BD ( 1) N 8 - H 10 / 67. RY*( 2) C 5 1.17 2.02 0.044 16. BD ( 1) N 8 - H 10 / 70. RY*( 5) C 5 0.69 2.27 0.036 16. BD ( 1) N 8 - H 10 /110. BD*( 1) C 4 - C 5 5.27 1.69 0.084 16. BD ( 1) N 8 - H 10 /111. BD*( 2) C 4 - C 5 0.84 1.02 0.029 17. CR ( 1) C 1 / 37. RY*( 2) N 2 0.90 12.51 0.095 17. CR ( 1) C 1 / 76. RY*( 1) C 6 0.92 12.51 0.096 17. CR ( 1) C 1 / 77. RY*( 2) C 6 0.85 12.14 0.091 17. CR ( 1) C 1 / 80. RY*( 5) C 6 0.53 12.43 0.072 17. CR ( 1) C 1 /101. RY*( 1) H 13 0.50 11.84 0.069 17. CR ( 1) C 1 /103. BD*( 1) C 1 - C 6 0.54 11.99 0.072 17. CR ( 1) C 1 /106. BD*( 1) N 2 - C 3 1.43 11.95 0.117 17. CR ( 1) C 1 /113. BD*( 1) C 5 - C 6 0.91 11.97 0.094 17. CR ( 1) C 1 /115. BD*( 1) C 6 - H 7 0.81 11.87 0.088 18. CR ( 1) N 2 / 26. RY*( 1) C 1 2.81 16.47 0.193 18. CR ( 1) N 2 / 46. RY*( 1) C 3 2.81 16.47 0.193 18. CR ( 1) N 2 /103. BD*( 1) C 1 - C 6 0.79 16.21 0.101 18. CR ( 1) N 2 /108. BD*( 1) C 3 - C 4 0.79 16.21 0.101 19. CR ( 1) C 3 / 37. RY*( 2) N 2 0.90 12.51 0.095 19. CR ( 1) C 3 / 56. RY*( 1) C 4 0.92 12.51 0.096 19. CR ( 1) C 3 / 57. RY*( 2) C 4 0.85 12.14 0.091 19. CR ( 1) C 3 / 60. RY*( 5) C 4 0.53 12.43 0.072 19. CR ( 1) C 3 /100. RY*( 1) H 12 0.50 11.84 0.069 19. CR ( 1) C 3 /102. BD*( 1) C 1 - N 2 1.43 11.95 0.117 19. CR ( 1) C 3 /108. BD*( 1) C 3 - C 4 0.54 11.99 0.072 19. CR ( 1) C 3 /110. BD*( 1) C 4 - C 5 0.91 11.97 0.094 19. CR ( 1) C 3 /112. BD*( 1) C 4 - H 11 0.81 11.87 0.088 20. CR ( 1) C 4 / 46. RY*( 1) C 3 0.68 12.20 0.081 20. CR ( 1) C 4 / 47. RY*( 2) C 3 1.83 12.22 0.134 20. CR ( 1) C 4 / 66. RY*( 1) C 5 0.67 12.44 0.082 20. CR ( 1) C 4 / 67. RY*( 2) C 5 2.13 12.25 0.144 20. CR ( 1) C 4 / 99. RY*( 1) H 11 0.50 11.79 0.069 20. CR ( 1) C 4 /106. BD*( 1) N 2 - C 3 0.81 11.90 0.088 20. CR ( 1) C 4 /109. BD*( 1) C 3 - H 12 0.67 11.83 0.080 20. CR ( 1) C 4 /113. BD*( 1) C 5 - C 6 0.97 11.92 0.097 20. CR ( 1) C 4 /114. BD*( 1) C 5 - N 8 1.05 11.79 0.100 21. CR ( 1) C 5 / 57. RY*( 2) C 4 1.73 12.16 0.130 21. CR ( 1) C 5 / 77. RY*( 2) C 6 1.73 12.16 0.130 21. CR ( 1) C 5 / 89. RY*( 3) N 8 0.64 12.51 0.080 21. CR ( 1) C 5 /103. BD*( 1) C 1 - C 6 0.63 12.01 0.078 21. CR ( 1) C 5 /108. BD*( 1) C 3 - C 4 0.63 12.01 0.078 21. CR ( 1) C 5 /110. BD*( 1) C 4 - C 5 0.66 11.99 0.080 21. CR ( 1) C 5 /112. BD*( 1) C 4 - H 11 0.77 11.88 0.085 21. CR ( 1) C 5 /113. BD*( 1) C 5 - C 6 0.66 11.99 0.080 21. CR ( 1) C 5 /115. BD*( 1) C 6 - H 7 0.77 11.88 0.085 21. CR ( 1) C 5 /116. BD*( 1) N 8 - H 9 0.55 11.88 0.072 21. CR ( 1) C 5 /117. BD*( 1) N 8 - H 10 0.55 11.88 0.072 22. CR ( 1) C 6 / 26. RY*( 1) C 1 0.68 12.20 0.081 22. CR ( 1) C 6 / 27. RY*( 2) C 1 1.83 12.22 0.134 22. CR ( 1) C 6 / 66. RY*( 1) C 5 0.68 12.44 0.082 22. CR ( 1) C 6 / 67. RY*( 2) C 5 2.12 12.25 0.144 22. CR ( 1) C 6 / 86. RY*( 1) H 7 0.50 11.79 0.069 22. CR ( 1) C 6 /102. BD*( 1) C 1 - N 2 0.81 11.90 0.088 22. CR ( 1) C 6 /105. BD*( 1) C 1 - H 13 0.67 11.83 0.080 22. CR ( 1) C 6 /110. BD*( 1) C 4 - C 5 0.97 11.92 0.097 22. CR ( 1) C 6 /114. BD*( 1) C 5 - N 8 1.05 11.79 0.100 23. CR ( 1) N 8 / 66. RY*( 1) C 5 2.37 16.78 0.178 23. CR ( 1) N 8 / 70. RY*( 5) C 5 0.81 16.84 0.104 23. CR ( 1) N 8 / 72. RY*( 7) C 5 0.61 16.55 0.089 23. CR ( 1) N 8 /110. BD*( 1) C 4 - C 5 0.75 16.26 0.099 23. CR ( 1) N 8 /113. BD*( 1) C 5 - C 6 0.74 16.26 0.099 24. LP ( 1) N 2 / 26. RY*( 1) C 1 4.65 1.63 0.079 24. LP ( 1) N 2 / 29. RY*( 4) C 1 0.69 2.65 0.039 24. LP ( 1) N 2 / 46. RY*( 1) C 3 4.65 1.63 0.079 24. LP ( 1) N 2 / 49. RY*( 4) C 3 0.69 2.65 0.039 24. LP ( 1) N 2 /103. BD*( 1) C 1 - C 6 11.82 1.37 0.115 24. LP ( 1) N 2 /105. BD*( 1) C 1 - H 13 3.59 1.27 0.061 24. LP ( 1) N 2 /108. BD*( 1) C 3 - C 4 11.82 1.37 0.115 24. LP ( 1) N 2 /109. BD*( 1) C 3 - H 12 3.59 1.27 0.061 25. LP ( 1) N 8 / 68. RY*( 3) C 5 3.13 2.51 0.081 25. LP ( 1) N 8 /111. BD*( 2) C 4 - C 5 40.08 0.63 0.152 104. BD*( 2) C 1 - C 6 / 30. RY*( 5) C 1 4.33 0.78 0.133 104. BD*( 2) C 1 - C 6 / 38. RY*( 3) N 2 0.56 0.93 0.052 104. BD*( 2) C 1 - C 6 / 78. RY*( 3) C 6 2.18 0.74 0.092 104. BD*( 2) C 1 - C 6 / 79. RY*( 4) C 6 0.72 1.98 0.086 107. BD*( 2) N 2 - C 3 / 38. RY*( 3) N 2 3.21 0.95 0.112 107. BD*( 2) N 2 - C 3 / 48. RY*( 3) C 3 1.96 2.13 0.130 107. BD*( 2) N 2 - C 3 / 50. RY*( 5) C 3 2.27 0.86 0.089 107. BD*( 2) N 2 - C 3 / 59. RY*( 4) C 4 0.55 1.90 0.065 107. BD*( 2) N 2 - C 3 /104. BD*( 2) C 1 - C 6 266.28 0.02 0.122 107. BD*( 2) N 2 - C 3 /111. BD*( 2) C 4 - C 5 558.25 0.01 0.128 111. BD*( 2) C 4 - C 5 / 50. RY*( 5) C 3 0.70 0.85 0.051 111. BD*( 2) C 4 - C 5 / 58. RY*( 3) C 4 4.26 0.85 0.125 111. BD*( 2) C 4 - C 5 / 69. RY*( 4) C 5 0.61 2.01 0.072 111. BD*( 2) C 4 - C 5 / 70. RY*( 5) C 5 0.57 1.25 0.055 111. BD*( 2) C 4 - C 5 / 72. RY*( 7) C 5 1.59 0.95 0.081 111. BD*( 2) C 4 - C 5 / 78. RY*( 3) C 6 1.20 0.75 0.062 111. BD*( 2) C 4 - C 5 / 88. RY*( 2) N 8 1.21 0.88 0.068 111. BD*( 2) C 4 - C 5 /104. BD*( 2) C 1 - C 6 554.98 0.01 0.118 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6N2) 1. BD ( 1) C 1 - N 2 1.98697 -1.04639 47(v),109(v),115(v),77(v) 103(g),106(g),105(g) 2. BD ( 1) C 1 - C 6 1.98482 -0.93024 114(v),113(g),67(v),115(g) 37(v),102(g),105(g),66(v) 36(v) 3. BD ( 2) C 1 - C 6 1.69754 -0.31484 111(v),107(v),38(v),72(v) 69(v),104(g),78(g),70(v) 4. BD ( 1) C 1 - H 13 1.98437 -0.70395 106(v),113(v),36(v),76(v) 103(g),77(v) 5. BD ( 1) N 2 - C 3 1.98697 -1.04639 27(v),105(v),112(v),57(v) 108(g),102(g),109(g) 6. BD ( 2) N 2 - C 3 1.72319 -0.35716 104(v),111(v),28(v),30(v) 59(v),58(v) 7. BD ( 1) C 3 - C 4 1.98482 -0.93024 114(v),110(g),67(v),112(g) 37(v),106(g),109(g),66(v) 36(v) 8. BD ( 1) C 3 - H 12 1.98437 -0.70395 102(v),110(v),36(v),56(v) 108(g),57(v) 9. BD ( 1) C 4 - C 5 1.97616 -0.92475 113(g),46(v),108(g),115(v) 109(v),117(v),76(v),114(g) 112(g),87(v) 10. BD ( 2) C 4 - C 5 1.62271 -0.30319 107(v),104(v),50(v),78(v) 88(v),111(g),59(g),117(v) 11. BD ( 1) C 4 - H 11 1.98250 -0.70358 106(v),113(v),66(v),108(g) 47(v),110(g) 12. BD ( 1) C 5 - C 6 1.97616 -0.92475 110(g),26(v),103(g),112(v) 105(v),116(v),56(v),114(g) 115(g),87(v) 13. BD ( 1) C 5 - N 8 1.99324 -1.04462 110(g),113(g),108(v),103(v) 56(v),76(v) 14. BD ( 1) C 6 - H 7 1.98251 -0.70358 102(v),110(v),66(v),103(g) 27(v),113(g) 15. BD ( 1) N 8 - H 9 1.98966 -0.84767 113(v),67(v),111(v),70(v) 16. BD ( 1) N 8 - H 10 1.98966 -0.84767 110(v),67(v),111(v),70(v) 17. CR ( 1) C 1 1.99921 -11.12588 106(v),76(v),113(v),37(v) 77(v),115(v),103(g),80(v) 18. CR ( 1) N 2 1.99946 -15.34749 26(v),46(v),103(v),108(v) 19. CR ( 1) C 3 1.99921 -11.12588 102(v),56(v),110(v),37(v) 57(v),112(v),108(g),60(v) 20. CR ( 1) C 4 1.99897 -11.07259 67(v),47(v),114(v),113(v) 106(v),46(v),109(v),66(v) 99(v) 21. CR ( 1) C 5 1.99896 -11.14251 57(v),77(v),112(v),115(v) 113(g),110(g),89(v),103(v) 108(v),116(v),117(v) 22. CR ( 1) C 6 1.99897 -11.07259 67(v),27(v),114(v),110(v) 102(v),66(v),26(v),105(v) 86(v) 23. CR ( 1) N 8 1.99950 -15.41643 66(v),70(v),110(v),113(v) 72(v) 24. LP ( 1) N 2 1.94433 -0.50975 103(v),108(v),26(v),46(v) 105(v),109(v),29(v),49(v) 25. LP ( 1) N 8 1.88323 -0.45505 111(v),68(v) 26. RY*( 1) C 1 0.00785 1.12376 27. RY*( 2) C 1 0.00596 1.14550 28. RY*( 3) C 1 0.00185 2.34935 29. RY*( 4) C 1 0.00075 2.14479 30. RY*( 5) C 1 0.00057 0.96232 31. RY*( 6) C 1 0.00032 1.90312 32. RY*( 7) C 1 0.00006 3.41400 33. RY*( 8) C 1 0.00000 3.47983 34. RY*( 9) C 1 0.00001 2.67223 35. RY*( 10) C 1 0.00000 2.05156 36. RY*( 1) N 2 0.00508 1.15987 37. RY*( 2) N 2 0.00232 1.38474 38. RY*( 3) N 2 0.00084 1.11229 39. RY*( 4) N 2 0.00033 2.08553 40. RY*( 5) N 2 0.00027 2.74793 41. RY*( 6) N 2 0.00007 1.91199 42. RY*( 7) N 2 0.00005 2.51929 43. RY*( 8) N 2 0.00002 2.48782 44. RY*( 9) N 2 0.00000 4.15861 45. RY*( 10) N 2 0.00000 2.07281 46. RY*( 1) C 3 0.00785 1.12375 47. RY*( 2) C 3 0.00596 1.14551 48. RY*( 3) C 3 0.00215 2.28771 49. RY*( 4) C 3 0.00075 2.14509 50. RY*( 5) C 3 0.00054 1.02125 51. RY*( 6) C 3 0.00032 1.90293 52. RY*( 7) C 3 0.00006 3.41400 53. RY*( 8) C 3 0.00000 3.47983 54. RY*( 9) C 3 0.00001 2.67224 55. RY*( 10) C 3 0.00000 2.05136 56. RY*( 1) C 4 0.00482 1.38909 57. RY*( 2) C 4 0.00263 1.01522 58. RY*( 3) C 4 0.00078 1.02559 59. RY*( 4) C 4 0.00043 2.06531 60. RY*( 5) C 4 0.00028 1.30071 61. RY*( 6) C 4 0.00008 2.69697 62. RY*( 7) C 4 0.00004 2.90922 63. RY*( 8) C 4 0.00001 4.22132 64. RY*( 9) C 4 0.00001 2.69563 65. RY*( 10) C 4 0.00002 2.10159 66. RY*( 1) C 5 0.00624 1.36414 67. RY*( 2) C 5 0.00561 1.17583 68. RY*( 3) C 5 0.00268 2.05914 69. RY*( 4) C 5 0.00114 2.18440 70. RY*( 5) C 5 0.00093 1.42383 71. RY*( 6) C 5 0.00035 2.72872 72. RY*( 7) C 5 0.00023 1.12974 73. RY*( 8) C 5 0.00010 2.49971 74. RY*( 9) C 5 0.00004 4.11224 75. RY*( 10) C 5 0.00001 2.72810 76. RY*( 1) C 6 0.00481 1.38894 77. RY*( 2) C 6 0.00263 1.01542 78. RY*( 3) C 6 0.00073 0.92671 79. RY*( 4) C 6 0.00046 2.16530 80. RY*( 5) C 6 0.00028 1.30043 81. RY*( 6) C 6 0.00008 2.69703 82. RY*( 7) C 6 0.00004 2.90912 83. RY*( 8) C 6 0.00001 4.19013 84. RY*( 9) C 6 0.00001 2.72693 85. RY*( 10) C 6 0.00002 2.10094 86. RY*( 1) H 7 0.00063 0.72182 87. RY*( 1) N 8 0.00250 1.35775 88. RY*( 2) N 8 0.00240 1.05284 89. RY*( 3) N 8 0.00019 1.37239 90. RY*( 4) N 8 0.00005 1.65478 91. RY*( 5) N 8 0.00001 2.39499 92. RY*( 6) N 8 0.00000 2.12728 93. RY*( 7) N 8 0.00000 4.06581 94. RY*( 8) N 8 0.00001 2.43890 95. RY*( 9) N 8 0.00001 2.63314 96. RY*( 10) N 8 0.00000 2.27762 97. RY*( 1) H 9 0.00097 0.73324 98. RY*( 1) H 10 0.00097 0.73324 99. RY*( 1) H 11 0.00063 0.72182 100. RY*( 1) H 12 0.00072 0.71883 101. RY*( 1) H 13 0.00072 0.71883 102. BD*( 1) C 1 - N 2 0.01213 0.82727 103. BD*( 1) C 1 - C 6 0.02002 0.86292 104. BD*( 2) C 1 - C 6 0.30455 0.18565 111(v),107(v),30(g),78(g) 79(g),38(v) 105. BD*( 1) C 1 - H 13 0.01548 0.75714 106. BD*( 1) N 2 - C 3 0.01213 0.82727 107. BD*( 2) N 2 - C 3 0.38866 0.16124 111(v),104(v),38(g),50(g) 48(g),59(v) 108. BD*( 1) C 3 - C 4 0.02003 0.86292 109. BD*( 1) C 3 - H 12 0.01548 0.75714 110. BD*( 1) C 4 - C 5 0.02034 0.84325 111. BD*( 2) C 4 - C 5 0.36817 0.17515 104(v),107(v),58(g),72(g) 88(v),78(v),50(v),69(g) 70(g) 112. BD*( 1) C 4 - H 11 0.01013 0.73926 113. BD*( 1) C 5 - C 6 0.02033 0.84327 114. BD*( 1) C 5 - N 8 0.01489 0.72208 115. BD*( 1) C 6 - H 7 0.01013 0.73926 116. BD*( 1) N 8 - H 9 0.00535 0.73591 117. BD*( 1) N 8 - H 10 0.00535 0.73591 ------------------------------- Total Lewis 48.66750 ( 97.3350%) Valence non-Lewis 1.24318 ( 2.4864%) Rydberg non-Lewis 0.08932 ( 0.1786%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-6\SP\RMP2-FC\6-31G(d)\C5H6N2\ZDANOVSKAIA\21-Mar-201 9\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\ 4-aminopyridine\\0,1\C\N,1,1.34570524\C,2,1.34570524,1,115.673453\C,3, 1.39145543,2,124.4719272,1,-0.06640286,0\C,4,1.401209471,3,119.1476023 ,2,-0.47163264,0\C,1,1.39145543,2,124.4719272,3,0.06640286,0\H,6,1.087 925943,1,120.1924429,2,-179.7887888,0\N,5,1.393373156,6,121.3890127,1, -176.6960115,0\H,8,1.013958193,5,114.5415396,6,-157.3706774,0\H,8,1.01 3958193,5,114.5415396,6,-27.08826786,0\H,4,1.087925943,5,120.6594355,6 ,-179.2909631,0\H,3,1.089025945,4,119.7477524,5,179.558981,0\H,1,1.089 025945,2,115.7803139,3,-179.9040799,0\\Version=EM64L-G09RevD.01\State= 1-A'\HF=-301.7262706\MP2=-302.6786363\RMSD=4.703e-09\PG=CS [SG(C1N2),X (C4H6)]\\@ A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 0 minutes 53.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 09:25:00 2019.