Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200349/Gau-4478.inp" -scrdir="/scratch/webmo-13362/200349/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4480. 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 6-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------------------- C5H6N2 4-aminopyridine Cs ------------------------- 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 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 N 5 B7 4 A6 3 D5 0 H 8 B8 5 A7 4 D6 0 H 8 B9 5 A8 4 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.34067 B2 1.34067 B3 1.39046 B4 1.40564 B5 1.40564 B6 1.08734 B7 1.38508 B8 1.01146 B9 1.01146 B10 1.08734 B11 1.08944 B12 1.08944 A1 115.79302 A2 124.67722 A3 118.95712 A4 116.9382 A5 120.63873 A6 121.50675 A7 116.32987 A8 116.32987 A9 120.40377 A10 115.91505 A11 115.91505 D1 0.11263 D2 -0.06854 D3 0.01646 D4 -179.79384 D5 -177.49209 D6 -22.88984 D7 -159.71542 D8 -179.84645 D9 179.94146 D10 -179.94146 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 1.340669 3 6 0 1.207101 0.000000 1.924023 4 6 0 2.416943 0.002248 1.238699 5 6 0 2.402895 0.003252 -0.166868 6 6 0 1.143475 0.002248 -0.791109 7 1 0 1.062457 -0.000425 -1.875424 8 7 0 3.575436 -0.046190 -0.902501 9 1 0 4.413286 0.271112 -0.433047 10 1 0 3.517320 0.271112 -1.861147 11 1 0 3.357977 -0.000425 1.783454 12 1 0 1.209421 0.001001 3.013465 13 1 0 -0.979893 0.001001 -0.476129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.340669 0.000000 3 C 2.271334 1.340669 0.000000 4 C 2.715878 2.419094 1.390465 0.000000 5 C 2.408685 2.836650 2.408685 1.405638 0.000000 6 C 1.390465 2.419094 2.715878 2.396214 1.405638 7 H 2.155465 3.387044 3.802199 3.395939 2.171624 8 N 3.687869 4.221100 3.687869 2.434993 1.385082 9 H 4.442761 4.764102 3.988597 2.617711 2.045549 10 H 3.988597 4.764102 4.442761 3.300328 2.045549 11 H 3.802199 3.387044 2.155465 1.087341 2.171624 12 H 3.247102 2.064206 1.089445 2.146603 3.396896 13 H 1.089445 2.064206 3.247102 3.805145 3.396896 6 7 8 9 10 6 C 0.000000 7 H 1.087341 0.000000 8 N 2.434993 2.695132 0.000000 9 H 3.300328 3.658174 1.011464 0.000000 10 H 2.617711 2.469876 1.011464 1.685890 0.000000 11 H 3.395939 4.319352 2.695132 2.469876 3.658174 12 H 3.805145 4.891097 4.575482 4.713402 5.400111 13 H 2.146603 2.475726 4.575482 5.400111 4.713402 11 12 13 11 H 0.000000 12 H 2.475726 0.000000 13 H 4.891097 4.119510 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 -0.003403 -1.191229 1.135667 2 7 0 -0.002250 -1.903727 0.000000 3 6 0 -0.003403 -1.191229 -1.135667 4 6 0 -0.003403 0.197833 -1.198107 5 6 0 -0.003588 0.932923 0.000000 6 6 0 -0.003403 0.197833 1.198107 7 1 0 -0.006897 0.705458 2.159676 8 7 0 -0.055270 2.317040 0.000000 9 1 0 0.261286 2.777796 -0.842945 10 1 0 0.261286 2.777796 0.842945 11 1 0 -0.006897 0.705458 -2.159676 12 1 0 -0.001468 -1.768245 -2.059755 13 1 0 -0.001468 -1.768245 2.059755 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9478561 2.6012694 1.8120864 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 273.9327324688 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 117 RedAO= T EigKep= 6.80D-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= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -303.642799113 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0097 ********************************************************************** 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 -- -14.35628 -14.30972 -10.24358 -10.21266 -10.21265 Alpha occ. eigenvalues -- -10.18670 -10.18670 -0.93857 -0.91416 -0.77224 Alpha occ. eigenvalues -- -0.75119 -0.62822 -0.61680 -0.53104 -0.52904 Alpha occ. eigenvalues -- -0.47108 -0.44944 -0.42982 -0.41955 -0.39643 Alpha occ. eigenvalues -- -0.35294 -0.33639 -0.25305 -0.24318 -0.22443 Alpha virt. eigenvalues -- 0.00000 0.00342 0.07045 0.11092 0.11346 Alpha virt. eigenvalues -- 0.15998 0.16231 0.17544 0.18878 0.22581 Alpha virt. eigenvalues -- 0.32163 0.32339 0.33437 0.33601 0.46916 Alpha virt. eigenvalues -- 0.49447 0.52389 0.52459 0.57124 0.58411 Alpha virt. eigenvalues -- 0.59423 0.60358 0.60823 0.62004 0.65102 Alpha virt. eigenvalues -- 0.66154 0.68725 0.69558 0.71425 0.77684 Alpha virt. eigenvalues -- 0.82845 0.83981 0.85538 0.87505 0.87836 Alpha virt. eigenvalues -- 0.88372 0.89035 0.91655 0.96537 0.98742 Alpha virt. eigenvalues -- 1.02520 1.04805 1.10131 1.14963 1.17091 Alpha virt. eigenvalues -- 1.22518 1.26627 1.29246 1.35036 1.44059 Alpha virt. eigenvalues -- 1.47566 1.48265 1.50928 1.51250 1.53986 Alpha virt. eigenvalues -- 1.69271 1.79177 1.79504 1.80788 1.89385 Alpha virt. eigenvalues -- 1.90130 1.95134 1.97756 2.04744 2.12348 Alpha virt. eigenvalues -- 2.12604 2.15599 2.20038 2.21597 2.28391 Alpha virt. eigenvalues -- 2.29240 2.36492 2.44287 2.46095 2.48651 Alpha virt. eigenvalues -- 2.58488 2.59641 2.66932 2.69266 2.70706 Alpha virt. eigenvalues -- 2.75288 2.86093 2.91964 3.09734 3.38530 Alpha virt. eigenvalues -- 3.82299 4.05816 4.10851 4.14470 4.26826 Alpha virt. eigenvalues -- 4.32768 4.62738 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.35628 -14.30972 -10.24358 -10.21266 -10.21265 1 1 C 1S 0.00000 0.00004 -0.00002 0.70199 0.70191 2 2S 0.00000 0.00037 -0.00009 0.03500 0.03444 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00001 -0.00010 -0.00010 0.00002 -0.00009 5 2PZ 0.00001 -0.00015 0.00005 -0.00040 -0.00035 6 3S -0.00029 0.00024 -0.00298 -0.00975 -0.00577 7 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00011 0.00083 -0.00076 -0.00321 -0.00004 9 3PZ 0.00005 0.00022 0.00117 0.00093 -0.00194 10 4XX 0.00000 -0.00003 -0.00004 -0.00673 -0.00692 11 4YY 0.00001 -0.00002 0.00004 -0.00646 -0.00639 12 4ZZ 0.00000 -0.00026 0.00002 -0.00649 -0.00632 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00001 -0.00015 -0.00002 0.00017 0.00022 16 2 N 1S 0.00000 0.99274 -0.00006 0.00000 -0.00019 17 2S 0.00000 0.03464 -0.00025 0.00000 0.00021 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00155 -0.00003 0.00000 -0.00019 20 2PZ 0.00000 0.00000 0.00000 -0.00015 0.00000 21 3S 0.00009 0.00385 0.00257 0.00000 -0.00148 22 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00004 -0.00067 0.00087 0.00000 -0.00134 24 3PZ 0.00000 0.00000 0.00000 -0.00123 0.00000 25 4XX 0.00000 -0.00818 -0.00014 0.00000 0.00028 26 4YY 0.00000 -0.00809 -0.00012 0.00000 -0.00028 27 4ZZ 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0.00748 14 4XZ 0.00536 15 4YZ 0.02120 16 2 N 1S 1.99221 17 2S 0.80890 18 2PX 0.67889 19 2PY 0.96672 20 2PZ 0.77237 21 3S 0.96056 22 3PX 0.48130 23 3PY 0.56296 24 3PZ 0.21144 25 4XX -0.01705 26 4YY -0.02023 27 4ZZ -0.00010 28 4XY 0.00636 29 4XZ 0.00584 30 4YZ 0.01622 31 3 C 1S 1.99175 32 2S 0.71983 33 2PX 0.54662 34 2PY 0.75877 35 2PZ 0.74194 36 3S 0.44550 37 3PX 0.38793 38 3PY 0.19012 39 3PZ 0.15667 40 4XX -0.02596 41 4YY 0.00520 42 4ZZ 0.01295 43 4XY 0.00748 44 4XZ 0.00536 45 4YZ 0.02120 46 4 C 1S 1.99183 47 2S 0.70241 48 2PX 0.61356 49 2PY 0.75748 50 2PZ 0.73289 51 3S 0.50882 52 3PX 0.47231 53 3PY 0.19608 54 3PZ 0.20025 55 4XX -0.02431 56 4YY 0.00319 57 4ZZ 0.00977 58 4XY 0.00425 59 4XZ 0.00268 60 4YZ 0.01312 61 5 C 1S 1.99188 62 2S 0.72603 63 2PX 0.54894 64 2PY 0.70219 65 2PZ 0.79713 66 3S 0.36520 67 3PX 0.35089 68 3PY 0.03961 69 3PZ 0.11089 70 4XX -0.02601 71 4YY 0.00852 72 4ZZ 0.00169 73 4XY 0.01552 74 4XZ 0.00654 75 4YZ 0.01595 76 6 C 1S 1.99183 77 2S 0.70241 78 2PX 0.61356 79 2PY 0.75748 80 2PZ 0.73289 81 3S 0.50882 82 3PX 0.47231 83 3PY 0.19608 84 3PZ 0.20025 85 4XX -0.02431 86 4YY 0.00319 87 4ZZ 0.00977 88 4XY 0.00425 89 4XZ 0.00268 90 4YZ 0.01312 91 7 H 1S 0.53139 92 2S 0.34747 93 8 N 1S 1.99160 94 2S 0.76696 95 2PX 0.98633 96 2PY 0.78261 97 2PZ 0.79150 98 3S 0.88493 99 3PX 0.74678 100 3PY 0.40309 101 3PZ 0.40989 102 4XX -0.02337 103 4YY 0.00662 104 4ZZ 0.01919 105 4XY 0.00578 106 4XZ 0.00562 107 4YZ 0.00982 108 9 H 1S 0.50675 109 2S 0.16512 110 10 H 1S 0.50675 111 2S 0.16512 112 11 H 1S 0.53139 113 2S 0.34747 114 12 H 1S 0.53639 115 2S 0.32885 116 13 H 1S 0.53639 117 2S 0.32885 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.765497 0.472786 -0.068838 -0.043875 -0.008000 0.493574 2 N 0.472786 6.690201 0.472786 -0.034375 -0.045157 -0.034375 3 C -0.068838 0.472786 4.765497 0.493574 -0.008000 -0.043875 4 C -0.043875 -0.034375 0.493574 5.078003 0.530563 -0.046571 5 C -0.008000 -0.045157 -0.008000 0.530563 4.466670 0.530563 6 C 0.493574 -0.034375 -0.043875 -0.046571 0.530563 5.078003 7 H -0.032785 0.004823 0.000084 0.006664 -0.046037 0.339693 8 N 0.004730 0.000195 0.004730 -0.072677 0.318688 -0.072677 9 H -0.000132 0.000021 0.000011 -0.007442 -0.021926 0.005483 10 H 0.000011 0.000021 -0.000132 0.005483 -0.021926 -0.007442 11 H 0.000084 0.004823 -0.032785 0.339693 -0.046037 0.006664 12 H 0.005764 -0.052680 0.376530 -0.065345 0.002786 0.000642 13 H 0.376530 -0.052680 0.005764 0.000642 0.002786 -0.065345 7 8 9 10 11 12 1 C -0.032785 0.004730 -0.000132 0.000011 0.000084 0.005764 2 N 0.004823 0.000195 0.000021 0.000021 0.004823 -0.052680 3 C 0.000084 0.004730 0.000011 -0.000132 -0.032785 0.376530 4 C 0.006664 -0.072677 -0.007442 0.005483 0.339693 -0.065345 5 C -0.046037 0.318688 -0.021926 -0.021926 -0.046037 0.002786 6 C 0.339693 -0.072677 0.005483 -0.007442 0.006664 0.000642 7 H 0.611181 -0.007956 -0.000084 0.005881 -0.000115 0.000026 8 N -0.007956 6.992629 0.313930 0.313930 -0.007956 -0.000112 9 H -0.000084 0.313930 0.406110 -0.029983 0.005881 -0.000004 10 H 0.005881 0.313930 -0.029983 0.406110 -0.000084 0.000004 11 H -0.000115 -0.007956 0.005881 -0.000084 0.611181 -0.002519 12 H 0.000026 -0.000112 -0.000004 0.000004 -0.002519 0.600369 13 H -0.002519 -0.000112 0.000004 -0.000004 0.000026 -0.000216 13 1 C 0.376530 2 N -0.052680 3 C 0.005764 4 C 0.000642 5 C 0.002786 6 C -0.065345 7 H -0.002519 8 N -0.000112 9 H 0.000004 10 H -0.000004 11 H 0.000026 12 H -0.000216 13 H 0.600369 Mulliken charges: 1 1 C 0.034654 2 N -0.426389 3 C 0.034654 4 C -0.184336 5 C 0.345027 6 C -0.184336 7 H 0.121146 8 N -0.787338 9 H 0.328131 10 H 0.328131 11 H 0.121146 12 H 0.134756 13 H 0.134756 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.169410 2 N -0.426389 3 C 0.169410 4 C -0.063190 5 C 0.345027 6 C -0.063190 8 N -0.131077 Electronic spatial extent (au): = 660.1677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0130 Y= 3.8264 Z= 0.0000 Tot= 3.9582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.6198 YY= -39.5237 ZZ= -34.1472 XY= 3.1088 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5229 YY= -0.4268 ZZ= 4.9497 XY= 3.1088 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8527 YYY= 42.2318 ZZZ= 0.0000 XYY= 9.0031 XXY= 0.4226 XXZ= 0.0000 XZZ= 0.6565 YZZ= 3.0195 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.6011 YYYY= -513.9849 ZZZZ= -263.0109 XXXY= 1.1115 XXXZ= 0.0000 YYYX= 25.1251 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -102.9600 XXZZ= -59.4468 YYZZ= -108.3873 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.7775 N-N= 2.739327324688D+02 E-N=-1.252831460582D+03 KE= 3.007321861192D+02 Symmetry A' KE= 2.172992082933D+02 Symmetry A" KE= 8.343297782592D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.356277 21.956821 2 O -14.309722 21.960852 3 O -10.243585 15.882945 4 O -10.212658 15.881332 5 O -10.212650 15.880148 6 O -10.186699 15.878950 7 O -10.186698 15.879827 8 O -0.938574 1.776858 9 O -0.914161 1.898946 10 O -0.772242 1.784474 11 O -0.751192 1.633068 12 O -0.628215 1.504334 13 O -0.616805 1.635535 14 O -0.531044 1.256327 15 O -0.529043 1.414688 16 O -0.471083 1.345939 17 O -0.449444 1.586218 18 O -0.429822 1.476367 19 O -0.419549 1.237281 20 O -0.396435 1.092616 21 O -0.352936 1.442185 22 O -0.336388 1.393165 23 O -0.253046 1.138432 24 O -0.243180 1.883799 25 O -0.224431 1.544984 26 V -0.000002 1.375754 27 V 0.003417 1.678567 28 V 0.070454 1.136024 29 V 0.110916 1.072015 30 V 0.113460 1.013944 31 V 0.159978 1.045774 32 V 0.162306 1.820152 33 V 0.175441 1.166522 34 V 0.188781 1.241599 35 V 0.225814 1.862981 36 V 0.321629 2.218036 37 V 0.323392 1.770505 38 V 0.334367 1.736267 39 V 0.336014 1.749648 40 V 0.469157 2.014870 41 V 0.494473 1.666386 42 V 0.523887 2.020671 43 V 0.524592 2.099701 44 V 0.571236 1.664356 45 V 0.584106 2.473054 46 V 0.594229 2.024008 47 V 0.603577 2.206926 48 V 0.608229 2.033439 49 V 0.620039 1.933559 50 V 0.651024 2.963810 51 V 0.661538 2.182361 52 V 0.687247 2.725599 53 V 0.695584 2.745928 54 V 0.714252 2.282557 55 V 0.776839 2.501090 56 V 0.828446 2.765182 57 V 0.839809 2.637005 58 V 0.855376 2.680053 59 V 0.875053 3.110875 60 V 0.878363 2.694631 61 V 0.883723 2.172092 62 V 0.890347 2.888403 63 V 0.916554 2.612212 64 V 0.965371 2.585603 65 V 0.987415 2.577076 66 V 1.025202 2.160690 67 V 1.048052 2.437902 68 V 1.101309 2.645671 69 V 1.149631 2.320731 70 V 1.170906 2.387956 71 V 1.225178 2.321722 72 V 1.266274 2.408405 73 V 1.292462 2.413375 74 V 1.350363 2.488495 75 V 1.440590 2.608255 76 V 1.475664 2.586577 77 V 1.482648 2.646672 78 V 1.509276 2.634495 79 V 1.512503 2.659094 80 V 1.539865 2.733804 81 V 1.692712 2.794218 82 V 1.791768 3.048196 83 V 1.795038 3.211950 84 V 1.807882 3.107020 85 V 1.893853 3.202642 86 V 1.901304 3.395123 87 V 1.951338 3.177023 88 V 1.977557 3.544178 89 V 2.047438 3.697200 90 V 2.123476 3.399799 91 V 2.126037 3.510736 92 V 2.155992 3.602631 93 V 2.200378 3.653952 94 V 2.215972 3.687997 95 V 2.283914 3.520789 96 V 2.292399 3.639924 97 V 2.364923 3.596307 98 V 2.442874 3.890948 99 V 2.460954 3.927931 100 V 2.486513 3.813756 101 V 2.584882 4.280666 102 V 2.596413 4.041094 103 V 2.669318 4.378102 104 V 2.692663 4.511276 105 V 2.707061 4.003677 106 V 2.752875 4.585799 107 V 2.860927 4.717063 108 V 2.919636 4.705317 109 V 3.097342 5.024821 110 V 3.385304 5.326461 111 V 3.822993 10.140380 112 V 4.058164 10.254046 113 V 4.108514 10.200934 114 V 4.144702 10.443853 115 V 4.268261 10.017397 116 V 4.327678 10.144224 117 V 4.627378 10.253640 Total kinetic energy from orbitals= 3.007321861192D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/200349/Gau-4480.EIn" output file "/scratch/webmo-13362/200349/Gau-4480.EOu" message file "/scratch/webmo-13362/200349/Gau-4480.EMs" fchk file "/scratch/webmo-13362/200349/Gau-4480.EFC" mat. el file "/scratch/webmo-13362/200349/Gau-4480.EUF" Writing Wrt12E file "/scratch/webmo-13362/200349/Gau-4480.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 6903 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C5H6N2 4-aminopyridine Cs NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.21263 2 C 1 s Val( 2s) 0.93548 -0.09087 3 C 1 s Ryd( 3s) 0.00126 1.11483 4 C 1 s Ryd( 4s) 0.00012 3.93010 5 C 1 px Val( 2p) 0.92719 -0.09915 6 C 1 px Ryd( 3p) 0.00077 0.60640 7 C 1 py Val( 2p) 1.03967 0.01859 8 C 1 py Ryd( 3p) 0.00863 0.72459 9 C 1 pz Val( 2p) 1.04482 -0.00854 10 C 1 pz Ryd( 3p) 0.00723 0.95944 11 C 1 dxy Ryd( 3d) 0.00078 1.93848 12 C 1 dxz Ryd( 3d) 0.00073 1.89244 13 C 1 dyz Ryd( 3d) 0.00162 2.41895 14 C 1 dx2y2 Ryd( 3d) 0.00072 2.35675 15 C 1 dz2 Ryd( 3d) 0.00155 2.28769 16 N 2 s Cor( 1s) 2.00000 -14.30969 17 N 2 s Val( 2s) 1.38552 -0.36114 18 N 2 s Ryd( 3s) 0.00066 1.81196 19 N 2 s Ryd( 4s) 0.00001 3.89112 20 N 2 px Val( 2p) 1.19951 -0.15252 21 N 2 px Ryd( 3p) 0.00064 0.85098 22 N 2 py Val( 2p) 1.67813 -0.17975 23 N 2 py Ryd( 3p) 0.00603 0.90130 24 N 2 pz Val( 2p) 1.20347 -0.09720 25 N 2 pz Ryd( 3p) 0.00372 1.16470 26 N 2 dxy Ryd( 3d) 0.00242 1.86870 27 N 2 dxz Ryd( 3d) 0.00038 1.95300 28 N 2 dyz Ryd( 3d) 0.00285 2.57711 29 N 2 dx2y2 Ryd( 3d) 0.00280 2.05049 30 N 2 dz2 Ryd( 3d) 0.00112 2.34562 31 C 3 s Cor( 1s) 2.00000 -10.21263 32 C 3 s Val( 2s) 0.93548 -0.09087 33 C 3 s Ryd( 3s) 0.00126 1.11483 34 C 3 s Ryd( 4s) 0.00012 3.93010 35 C 3 px Val( 2p) 0.92719 -0.09915 36 C 3 px Ryd( 3p) 0.00077 0.60640 37 C 3 py Val( 2p) 1.03967 0.01859 38 C 3 py Ryd( 3p) 0.00863 0.72459 39 C 3 pz Val( 2p) 1.04482 -0.00854 40 C 3 pz Ryd( 3p) 0.00723 0.95944 41 C 3 dxy Ryd( 3d) 0.00078 1.93848 42 C 3 dxz Ryd( 3d) 0.00073 1.89244 43 C 3 dyz Ryd( 3d) 0.00162 2.41895 44 C 3 dx2y2 Ryd( 3d) 0.00072 2.35675 45 C 3 dz2 Ryd( 3d) 0.00155 2.28769 46 C 4 s Cor( 1s) 2.00000 -10.18667 47 C 4 s Val( 2s) 0.97159 -0.09669 48 C 4 s Ryd( 3s) 0.00054 1.13149 49 C 4 s Ryd( 4s) 0.00007 4.14760 50 C 4 px Val( 2p) 1.08707 -0.10850 51 C 4 px Ryd( 3p) 0.00078 0.62688 52 C 4 py Val( 2p) 1.10863 -0.01907 53 C 4 py Ryd( 3p) 0.00386 0.82653 54 C 4 pz Val( 2p) 1.15127 -0.03355 55 C 4 pz Ryd( 3p) 0.00318 1.02994 56 C 4 dxy Ryd( 3d) 0.00039 1.90834 57 C 4 dxz Ryd( 3d) 0.00039 1.83721 58 C 4 dyz Ryd( 3d) 0.00095 2.35691 59 C 4 dx2y2 Ryd( 3d) 0.00070 2.34591 60 C 4 dz2 Ryd( 3d) 0.00086 2.30264 61 C 5 s Cor( 1s) 2.00000 -10.24355 62 C 5 s Val( 2s) 0.85020 -0.06674 63 C 5 s Ryd( 3s) 0.00112 0.99907 64 C 5 s Ryd( 4s) 0.00013 4.13895 65 C 5 px Val( 2p) 0.93450 -0.10759 66 C 5 px Ryd( 3p) 0.00072 0.65718 67 C 5 py Val( 2p) 0.90515 0.00560 68 C 5 py Ryd( 3p) 0.00541 0.99908 69 C 5 pz Val( 2p) 1.09800 -0.02004 70 C 5 pz Ryd( 3p) 0.00428 0.92570 71 C 5 dxy Ryd( 3d) 0.00179 1.95517 72 C 5 dxz Ryd( 3d) 0.00064 1.91618 73 C 5 dyz Ryd( 3d) 0.00092 2.47961 74 C 5 dx2y2 Ryd( 3d) 0.00082 2.33961 75 C 5 dz2 Ryd( 3d) 0.00088 2.38566 76 C 6 s Cor( 1s) 2.00000 -10.18667 77 C 6 s Val( 2s) 0.97159 -0.09669 78 C 6 s Ryd( 3s) 0.00054 1.13149 79 C 6 s Ryd( 4s) 0.00007 4.14760 80 C 6 px Val( 2p) 1.08707 -0.10850 81 C 6 px Ryd( 3p) 0.00078 0.62688 82 C 6 py Val( 2p) 1.10863 -0.01907 83 C 6 py Ryd( 3p) 0.00386 0.82653 84 C 6 pz Val( 2p) 1.15127 -0.03355 85 C 6 pz Ryd( 3p) 0.00318 1.02994 86 C 6 dxy Ryd( 3d) 0.00039 1.90834 87 C 6 dxz Ryd( 3d) 0.00039 1.83721 88 C 6 dyz Ryd( 3d) 0.00095 2.35691 89 C 6 dx2y2 Ryd( 3d) 0.00070 2.34591 90 C 6 dz2 Ryd( 3d) 0.00086 2.30264 91 H 7 s Val( 1s) 0.76421 0.09498 92 H 7 s Ryd( 2s) 0.00118 0.58256 93 N 8 s Cor( 1s) 2.00000 -14.35624 94 N 8 s Val( 2s) 1.34522 -0.45541 95 N 8 s Ryd( 3s) 0.00010 1.71961 96 N 8 s Ryd( 4s) 0.00002 3.54157 97 N 8 px Val( 2p) 1.75778 -0.25079 98 N 8 px Ryd( 3p) 0.00325 0.74966 99 N 8 py Val( 2p) 1.31172 -0.19550 100 N 8 py Ryd( 3p) 0.00217 0.78606 101 N 8 pz Val( 2p) 1.39921 -0.21781 102 N 8 pz Ryd( 3p) 0.00177 1.08855 103 N 8 dxy Ryd( 3d) 0.00106 1.89092 104 N 8 dxz Ryd( 3d) 0.00153 1.97248 105 N 8 dyz Ryd( 3d) 0.00061 2.19208 106 N 8 dx2y2 Ryd( 3d) 0.00144 2.23252 107 N 8 dz2 Ryd( 3d) 0.00106 2.09449 108 H 9 s Val( 1s) 0.59532 0.13420 109 H 9 s Ryd( 2s) 0.00137 0.59009 110 H 10 s Val( 1s) 0.59532 0.13420 111 H 10 s Ryd( 2s) 0.00137 0.59009 112 H 11 s Val( 1s) 0.76421 0.09498 113 H 11 s Ryd( 2s) 0.00118 0.58256 114 H 12 s Val( 1s) 0.77660 0.10884 115 H 12 s Ryd( 2s) 0.00110 0.59140 116 H 13 s Val( 1s) 0.77660 0.10884 117 H 13 s Ryd( 2s) 0.00110 0.59140 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.02943 2.00000 3.94716 0.02341 5.97057 N 2 -0.48725 2.00000 5.46663 0.02062 7.48725 C 3 0.02943 2.00000 3.94716 0.02341 5.97057 C 4 -0.33029 2.00000 4.31856 0.01173 6.33029 C 5 0.19545 2.00000 3.78784 0.01671 5.80455 C 6 -0.33029 2.00000 4.31856 0.01173 6.33029 H 7 0.23461 0.00000 0.76421 0.00118 0.76539 N 8 -0.82693 2.00000 5.81393 0.01300 7.82693 H 9 0.40331 0.00000 0.59532 0.00137 0.59669 H 10 0.40331 0.00000 0.59532 0.00137 0.59669 H 11 0.23461 0.00000 0.76421 0.00118 0.76539 H 12 0.22229 0.00000 0.77660 0.00110 0.77771 H 13 0.22229 0.00000 0.77660 0.00110 0.77771 ==================================================================== * Total * 0.00000 13.99998 35.87210 0.12792 50.00000 Natural Population --------------------------------------------------------- Core 13.99998 ( 99.9999% of 14) Valence 35.87210 ( 99.6447% of 36) Natural Minimal Basis 49.87208 ( 99.7442% of 50) Natural Rydberg Basis 0.12792 ( 0.2558% of 50) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.94)2p( 3.01)3p( 0.02)3d( 0.01) N 2 [core]2s( 1.39)2p( 4.08)3p( 0.01)3d( 0.01) C 3 [core]2s( 0.94)2p( 3.01)3p( 0.02)3d( 0.01) C 4 [core]2s( 0.97)2p( 3.35)3p( 0.01) C 5 [core]2s( 0.85)2p( 2.94)3p( 0.01)3d( 0.01) C 6 [core]2s( 0.97)2p( 3.35)3p( 0.01) H 7 1s( 0.76) N 8 [core]2s( 1.35)2p( 4.47)3p( 0.01)3d( 0.01) H 9 1s( 0.60) H 10 1s( 0.60) H 11 1s( 0.76) H 12 1s( 0.78) H 13 1s( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 47.02332 2.97668 7 14 0 4 3 4 2 2 1.88 47.02332 2.97668 7 14 0 4 3 4 3 2 1.82 46.91341 3.08659 7 13 0 5 3 3 4 2 1.72 47.43294 2.56706 7 14 0 4 2 3 5 2 1.70 48.04721 1.95279 7 15 0 3 1 3 6 2 1.61 48.57601 1.42399 7 16 0 2 0 3 7 2 1.44 48.57601 1.42399 7 16 0 2 0 3 8 2 1.42 48.57601 1.42399 7 16 0 2 0 3 9 2 1.40 47.39742 2.60258 7 14 0 4 0 5 10 2 1.61 48.57601 1.42399 7 16 0 2 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99998 (100.000% of 14) Valence Lewis 34.57603 ( 96.045% of 36) ================== ============================= Total Lewis 48.57601 ( 97.152% of 50) ----------------------------------------------------- Valence non-Lewis 1.34886 ( 2.698% of 50) Rydberg non-Lewis 0.07513 ( 0.150% of 50) ================== ============================= Total non-Lewis 1.42399 ( 2.848% of 50) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) N 2 s(100.00%) 1.0000 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 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 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 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 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 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 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 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 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 7. (2.00000) CR ( 1) N 8 s(100.00%) 1.0000 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 8. (1.92308) LP ( 1) N 2 s( 30.88%)p 2.23( 68.99%)d 0.00( 0.13%) 0.0000 0.5556 0.0123 0.0000 0.0022 -0.0001 -0.8302 0.0262 0.0000 0.0000 0.0001 0.0000 0.0000 0.0303 0.0187 9. (1.82459) LP ( 1) N 8 s( 10.17%)p 8.83( 89.77%)d 0.01( 0.06%) 0.0000 0.3189 0.0028 -0.0003 -0.9210 0.0302 0.2205 -0.0036 0.0000 0.0000 0.0146 0.0000 0.0000 -0.0162 0.0115 10. (1.98595) BD ( 1) C 1- N 2 ( 41.00%) 0.6403* C 1 s( 32.03%)p 2.12( 67.86%)d 0.00( 0.11%) 0.0000 0.5654 -0.0239 0.0013 0.0001 0.0001 -0.4219 -0.0644 -0.7044 -0.0168 0.0000 -0.0001 0.0243 -0.0087 0.0217 ( 59.00%) 0.7681* N 2 s( 34.54%)p 1.89( 65.28%)d 0.01( 0.18%) 0.0000 0.5876 -0.0101 0.0001 -0.0008 0.0000 0.3921 -0.0157 0.7057 0.0278 0.0000 0.0000 0.0340 -0.0211 0.0123 11. (1.98469) BD ( 1) C 1- C 6 ( 48.68%) 0.6977* C 1 s( 38.16%)p 1.62( 61.78%)d 0.00( 0.07%) 0.0000 0.6177 -0.0014 -0.0027 -0.0017 0.0000 0.7848 0.0130 0.0237 0.0337 0.0001 0.0000 -0.0005 -0.0231 -0.0119 ( 51.32%) 0.7164* C 6 s( 35.77%)p 1.79( 64.17%)d 0.00( 0.06%) 0.0000 0.5980 -0.0099 -0.0006 -0.0010 -0.0001 -0.8002 -0.0185 -0.0155 0.0288 -0.0001 -0.0001 0.0056 -0.0232 -0.0084 12. (1.70197) BD ( 2) C 1- C 6 ( 44.24%) 0.6651* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0001 0.0007 0.0000 0.9995 -0.0194 0.0022 -0.0005 -0.0011 0.0003 0.0220 -0.0087 0.0000 0.0001 -0.0001 ( 55.76%) 0.7467* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0011 0.0017 -0.0001 0.9997 -0.0136 -0.0004 -0.0013 0.0003 0.0002 -0.0154 -0.0130 0.0002 0.0005 -0.0001 13. (1.98271) BD ( 1) C 1- H 13 ( 61.48%) 0.7841* C 1 s( 29.74%)p 2.36( 70.18%)d 0.00( 0.08%) 0.0000 0.5451 0.0167 0.0017 0.0017 -0.0002 -0.4491 -0.0005 0.7066 -0.0294 -0.0001 0.0002 -0.0221 -0.0073 0.0166 ( 38.52%) 0.6206* H 13 s(100.00%) 1.0000 0.0035 14. (1.98595) BD ( 1) N 2- C 3 ( 59.00%) 0.7681* N 2 s( 34.54%)p 1.89( 65.28%)d 0.01( 0.18%) 0.0000 0.5876 -0.0101 0.0001 -0.0013 0.0000 0.3921 -0.0157 -0.7057 -0.0278 -0.0001 0.0000 -0.0340 -0.0211 0.0123 ( 41.00%) 0.6403* C 3 s( 32.03%)p 2.12( 67.86%)d 0.00( 0.11%) 0.0000 0.5654 -0.0239 0.0013 -0.0001 0.0001 -0.4219 -0.0644 0.7044 0.0168 0.0000 0.0001 -0.0243 -0.0087 0.0217 15. (1.72148) BD ( 2) N 2- C 3 ( 60.45%) 0.7775* N 2 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0001 0.0000 0.0001 0.9989 0.0106 0.0026 -0.0001 -0.0003 -0.0001 0.0454 -0.0063 0.0000 -0.0001 -0.0001 ( 39.55%) 0.6289* C 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0004 -0.0002 0.9994 -0.0128 0.0012 0.0000 0.0010 -0.0001 -0.0063 0.0306 0.0000 0.0001 -0.0001 16. (1.98468) BD ( 1) C 3- C 4 ( 48.68%) 0.6977* C 3 s( 38.16%)p 1.62( 61.78%)d 0.00( 0.07%) 0.0000 0.6177 -0.0014 -0.0027 -0.0009 -0.0001 0.7848 0.0130 -0.0237 -0.0337 0.0001 0.0000 0.0005 -0.0231 -0.0119 ( 51.32%) 0.7164* C 4 s( 35.77%)p 1.79( 64.17%)d 0.00( 0.06%) 0.0000 0.5980 -0.0099 -0.0006 0.0016 -0.0001 -0.8002 -0.0185 0.0155 -0.0288 -0.0001 0.0001 -0.0056 -0.0232 -0.0084 17. (1.98271) BD ( 1) C 3- H 12 ( 61.48%) 0.7841* C 3 s( 29.74%)p 2.36( 70.18%)d 0.00( 0.08%) 0.0000 0.5451 0.0167 0.0017 0.0012 -0.0002 -0.4491 -0.0005 -0.7066 0.0294 -0.0001 -0.0002 0.0221 -0.0073 0.0166 ( 38.52%) 0.6206* H 12 s(100.00%) 1.0000 0.0035 18. (1.97481) BD ( 1) C 4- C 5 ( 48.83%) 0.6988* C 4 s( 34.50%)p 1.90( 65.43%)d 0.00( 0.07%) 0.0000 0.5873 -0.0051 -0.0029 0.0035 -0.0002 0.4514 0.0278 0.6707 -0.0029 0.0001 0.0001 0.0180 -0.0100 0.0168 ( 51.17%) 0.7153* C 5 s( 35.20%)p 1.84( 64.75%)d 0.00( 0.05%) 0.0000 0.5932 0.0085 -0.0003 0.0035 -0.0007 -0.3837 0.0225 -0.7070 -0.0028 -0.0001 0.0001 0.0145 -0.0061 0.0155 19. (1.61659) BD ( 2) C 4- C 5 ( 56.31%) 0.7504* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0010 0.0023 -0.0003 0.9997 -0.0107 0.0011 -0.0006 -0.0050 -0.0013 -0.0036 0.0197 -0.0001 0.0004 -0.0004 ( 43.69%) 0.6610* C 5 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0060 0.0060 0.0000 0.9995 -0.0149 0.0157 -0.0048 0.0013 0.0010 -0.0181 -0.0127 0.0000 0.0004 -0.0005 20. (1.98124) BD ( 1) C 4- H 11 ( 61.84%) 0.7864* C 4 s( 29.66%)p 2.37( 70.27%)d 0.00( 0.07%) 0.0000 0.5444 0.0114 0.0033 -0.0036 -0.0011 0.3927 -0.0137 -0.7405 0.0047 0.0001 -0.0001 -0.0180 -0.0080 0.0178 ( 38.16%) 0.6178* H 11 s(100.00%) 1.0000 0.0021 21. (1.97481) BD ( 1) C 5- C 6 ( 51.17%) 0.7153* C 5 s( 35.20%)p 1.84( 64.75%)d 0.00( 0.05%) 0.0000 0.5932 0.0085 -0.0003 0.0016 -0.0007 -0.3837 0.0225 0.7070 0.0028 -0.0001 -0.0001 -0.0145 -0.0061 0.0155 ( 48.83%) 0.6988* C 6 s( 34.50%)p 1.90( 65.43%)d 0.00( 0.07%) 0.0000 0.5873 -0.0051 -0.0029 -0.0002 -0.0001 0.4514 0.0278 -0.6707 0.0029 0.0001 -0.0001 -0.0180 -0.0100 0.0168 22. (1.99273) BD ( 1) C 5- N 8 ( 40.34%) 0.6351* C 5 s( 29.41%)p 2.40( 70.49%)d 0.00( 0.10%) 0.0000 0.5418 -0.0247 0.0010 -0.0162 -0.0058 0.8388 0.0328 0.0000 0.0000 -0.0005 0.0001 0.0000 -0.0281 -0.0133 ( 59.66%) 0.7724* N 8 s( 37.64%)p 1.65( 62.26%)d 0.00( 0.10%) 0.0000 0.6135 0.0013 -0.0028 0.0239 -0.0010 -0.7886 -0.0084 0.0000 0.0000 -0.0098 0.0000 0.0000 -0.0282 -0.0086 23. (1.98125) BD ( 1) C 6- H 7 ( 61.84%) 0.7864* C 6 s( 29.66%)p 2.37( 70.27%)d 0.00( 0.07%) 0.0000 0.5444 0.0114 0.0033 -0.0007 -0.0012 0.3927 -0.0137 0.7405 -0.0047 0.0002 0.0001 0.0180 -0.0080 0.0178 ( 38.16%) 0.6178* H 7 s(100.00%) 1.0000 0.0021 24. (1.98840) BD ( 1) N 8- H 9 ( 70.35%) 0.8387* N 8 s( 26.03%)p 2.84( 73.87%)d 0.00( 0.11%) 0.0000 0.5102 -0.0020 0.0015 0.2737 -0.0021 0.4046 0.0265 -0.7066 -0.0068 0.0111 -0.0233 -0.0125 -0.0014 0.0159 ( 29.65%) 0.5446* H 9 s(100.00%) 1.0000 -0.0033 25. (1.98840) BD ( 1) N 8- H 10 ( 70.35%) 0.8387* N 8 s( 26.03%)p 2.84( 73.87%)d 0.00( 0.11%) 0.0000 0.5102 -0.0020 0.0015 0.2737 -0.0021 0.4046 0.0265 0.7066 0.0068 0.0111 0.0233 0.0125 -0.0014 0.0159 ( 29.65%) 0.5446* H 10 s(100.00%) 1.0000 -0.0033 ---------------- non-Lewis ---------------------------------------------------- 26. (0.01373) BD*( 1) C 1- N 2 ( 59.00%) 0.7681* C 1 s( 32.03%)p 2.12( 67.86%)d 0.00( 0.11%) 0.0000 0.5654 -0.0239 0.0013 0.0001 0.0001 -0.4219 -0.0644 -0.7044 -0.0168 0.0000 -0.0001 0.0243 -0.0087 0.0217 ( 41.00%) -0.6403* N 2 s( 34.54%)p 1.89( 65.28%)d 0.01( 0.18%) 0.0000 0.5876 -0.0101 0.0001 -0.0008 0.0000 0.3921 -0.0157 0.7057 0.0278 0.0000 0.0000 0.0340 -0.0211 0.0123 27. (0.02410) BD*( 1) C 1- C 6 ( 51.32%) 0.7164* C 1 s( 38.16%)p 1.62( 61.78%)d 0.00( 0.07%) 0.0000 0.6177 -0.0014 -0.0027 -0.0017 0.0000 0.7848 0.0130 0.0237 0.0337 0.0001 0.0000 -0.0005 -0.0231 -0.0119 ( 48.68%) -0.6977* C 6 s( 35.77%)p 1.79( 64.17%)d 0.00( 0.06%) 0.0000 0.5980 -0.0099 -0.0006 -0.0010 -0.0001 -0.8002 -0.0185 -0.0155 0.0288 -0.0001 -0.0001 0.0056 -0.0232 -0.0084 28. (0.31336) BD*( 2) C 1- C 6 ( 55.76%) 0.7467* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0001 -0.0007 0.0000 -0.9995 0.0194 -0.0022 0.0005 0.0011 -0.0003 -0.0220 0.0087 0.0000 -0.0001 0.0001 ( 44.24%) -0.6651* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0011 -0.0017 0.0001 -0.9997 0.0136 0.0004 0.0013 -0.0003 -0.0002 0.0154 0.0130 -0.0002 -0.0005 0.0001 29. (0.02094) BD*( 1) C 1- H 13 ( 38.52%) 0.6206* C 1 s( 29.74%)p 2.36( 70.18%)d 0.00( 0.08%) 0.0000 -0.5451 -0.0167 -0.0017 -0.0017 0.0002 0.4491 0.0005 -0.7066 0.0294 0.0001 -0.0002 0.0221 0.0073 -0.0166 ( 61.48%) -0.7841* H 13 s(100.00%) -1.0000 -0.0035 30. (0.01373) BD*( 1) N 2- C 3 ( 41.00%) 0.6403* N 2 s( 34.54%)p 1.89( 65.28%)d 0.01( 0.18%) 0.0000 -0.5876 0.0101 -0.0001 0.0013 0.0000 -0.3921 0.0157 0.7057 0.0278 0.0001 0.0000 0.0340 0.0211 -0.0123 ( 59.00%) -0.7681* C 3 s( 32.03%)p 2.12( 67.86%)d 0.00( 0.11%) 0.0000 -0.5654 0.0239 -0.0013 0.0001 -0.0001 0.4219 0.0644 -0.7044 -0.0168 0.0000 -0.0001 0.0243 0.0087 -0.0217 31. (0.40787) BD*( 2) N 2- C 3 ( 39.55%) 0.6289* N 2 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 -0.0001 0.0000 -0.0001 -0.9989 -0.0106 -0.0026 0.0001 0.0003 0.0001 -0.0454 0.0063 0.0000 0.0001 0.0001 ( 60.45%) -0.7775* C 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 -0.0004 0.0002 -0.9994 0.0128 -0.0012 0.0000 -0.0010 0.0001 0.0063 -0.0306 0.0000 -0.0001 0.0001 32. (0.02410) BD*( 1) C 3- C 4 ( 51.32%) 0.7164* C 3 s( 38.16%)p 1.62( 61.78%)d 0.00( 0.07%) 0.0000 0.6177 -0.0014 -0.0027 -0.0009 -0.0001 0.7848 0.0130 -0.0237 -0.0337 0.0001 0.0000 0.0005 -0.0231 -0.0119 ( 48.68%) -0.6977* C 4 s( 35.77%)p 1.79( 64.17%)d 0.00( 0.06%) 0.0000 0.5980 -0.0099 -0.0006 0.0016 -0.0001 -0.8002 -0.0185 0.0155 -0.0288 -0.0001 0.0001 -0.0056 -0.0232 -0.0084 33. (0.02094) BD*( 1) C 3- H 12 ( 38.52%) 0.6206* C 3 s( 29.74%)p 2.36( 70.18%)d 0.00( 0.08%) 0.0000 -0.5451 -0.0167 -0.0017 -0.0012 0.0002 0.4491 0.0005 0.7066 -0.0294 0.0001 0.0002 -0.0221 0.0073 -0.0166 ( 61.48%) -0.7841* H 12 s(100.00%) -1.0000 -0.0035 34. (0.02200) BD*( 1) C 4- C 5 ( 51.17%) 0.7153* C 4 s( 34.50%)p 1.90( 65.43%)d 0.00( 0.07%) 0.0000 0.5873 -0.0051 -0.0029 0.0035 -0.0002 0.4514 0.0278 0.6707 -0.0029 0.0001 0.0001 0.0180 -0.0100 0.0168 ( 48.83%) -0.6988* C 5 s( 35.20%)p 1.84( 64.75%)d 0.00( 0.05%) 0.0000 0.5932 0.0085 -0.0003 0.0035 -0.0007 -0.3837 0.0225 -0.7070 -0.0028 -0.0001 0.0001 0.0145 -0.0061 0.0155 35. (0.40577) BD*( 2) C 4- C 5 ( 43.69%) 0.6610* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0010 -0.0023 0.0003 -0.9997 0.0107 -0.0011 0.0006 0.0050 0.0013 0.0036 -0.0197 0.0001 -0.0004 0.0004 ( 56.31%) -0.7504* C 5 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 -0.0060 -0.0060 0.0000 -0.9995 0.0149 -0.0157 0.0048 -0.0013 -0.0010 0.0181 0.0127 0.0000 -0.0004 0.0005 36. (0.01306) BD*( 1) C 4- H 11 ( 38.16%) 0.6178* C 4 s( 29.66%)p 2.37( 70.27%)d 0.00( 0.07%) 0.0000 -0.5444 -0.0114 -0.0033 0.0036 0.0011 -0.3927 0.0137 0.7405 -0.0047 -0.0001 0.0001 0.0180 0.0080 -0.0178 ( 61.84%) -0.7864* H 11 s(100.00%) -1.0000 -0.0021 37. (0.02198) BD*( 1) C 5- C 6 ( 48.83%) 0.6988* C 5 s( 35.20%)p 1.84( 64.75%)d 0.00( 0.05%) 0.0000 -0.5932 -0.0085 0.0003 -0.0016 0.0007 0.3837 -0.0225 -0.7070 -0.0028 0.0001 0.0001 0.0145 0.0061 -0.0155 ( 51.17%) -0.7153* C 6 s( 34.50%)p 1.90( 65.43%)d 0.00( 0.07%) 0.0000 -0.5873 0.0051 0.0029 0.0002 0.0001 -0.4514 -0.0278 0.6707 -0.0029 -0.0001 0.0001 0.0180 0.0100 -0.0168 38. (0.01811) BD*( 1) C 5- N 8 ( 59.66%) 0.7724* C 5 s( 29.41%)p 2.40( 70.49%)d 0.00( 0.10%) 0.0000 0.5418 -0.0247 0.0010 -0.0162 -0.0058 0.8388 0.0328 0.0000 0.0000 -0.0005 0.0001 0.0000 -0.0281 -0.0133 ( 40.34%) -0.6351* N 8 s( 37.64%)p 1.65( 62.26%)d 0.00( 0.10%) 0.0000 0.6135 0.0013 -0.0028 0.0239 -0.0010 -0.7886 -0.0084 0.0000 0.0000 -0.0098 0.0000 0.0000 -0.0282 -0.0086 39. (0.01306) BD*( 1) C 6- H 7 ( 38.16%) 0.6178* C 6 s( 29.66%)p 2.37( 70.27%)d 0.00( 0.07%) 0.0000 -0.5444 -0.0114 -0.0033 0.0007 0.0012 -0.3927 0.0137 -0.7405 0.0047 -0.0002 -0.0001 -0.0180 0.0080 -0.0178 ( 61.84%) -0.7864* H 7 s(100.00%) -1.0000 -0.0021 40. (0.00805) BD*( 1) N 8- H 9 ( 29.65%) 0.5446* N 8 s( 26.03%)p 2.84( 73.87%)d 0.00( 0.11%) 0.0000 -0.5102 0.0020 -0.0015 -0.2737 0.0021 -0.4046 -0.0265 0.7066 0.0068 -0.0111 0.0233 0.0125 0.0014 -0.0159 ( 70.35%) -0.8387* H 9 s(100.00%) -1.0000 0.0033 41. (0.00805) BD*( 1) N 8- H 10 ( 29.65%) 0.5446* N 8 s( 26.03%)p 2.84( 73.87%)d 0.00( 0.11%) 0.0000 -0.5102 0.0020 -0.0015 -0.2737 0.0021 -0.4046 -0.0265 -0.7066 -0.0068 -0.0111 -0.0233 -0.0125 0.0014 -0.0159 ( 70.35%) -0.8387* H 10 s(100.00%) -1.0000 0.0033 42. (0.00732) RY ( 1) C 1 s( 1.54%)p56.06( 86.08%)d 8.07( 12.39%) 0.0000 0.0207 0.1166 0.0365 0.0001 0.0009 -0.0632 0.5364 -0.0152 0.7542 -0.0006 -0.0006 0.2277 -0.0932 -0.2516 43. (0.00491) RY ( 2) C 1 s( 1.63%)p57.27( 93.51%)d 2.97( 4.86%) 0.0000 -0.0210 0.0902 -0.0881 -0.0005 0.0053 0.0058 -0.8304 0.0458 0.4934 0.0036 0.0016 0.2068 -0.0253 -0.0717 44. (0.00138) RY ( 3) C 1 s( 0.02%)p99.99( 5.65%)d99.99( 94.33%) 0.0000 0.0001 0.0148 0.0041 -0.0160 -0.2371 -0.0001 0.0019 -0.0008 -0.0030 0.7570 0.6084 -0.0033 -0.0027 -0.0037 45. (0.00061) RY ( 4) C 1 s( 30.80%)p 0.36( 11.18%)d 1.88( 58.03%) 0.0000 0.0026 0.5544 -0.0242 -0.0004 -0.0147 -0.0050 -0.0545 -0.0174 -0.3290 -0.0147 -0.0077 0.0399 -0.2971 -0.7001 46. (0.00042) RY ( 5) C 1 s( 0.04%)p99.99( 81.36%)d99.99( 18.60%) 0.0000 0.0004 0.0170 0.0089 0.0073 0.9019 0.0001 0.0036 -0.0004 -0.0104 0.4038 -0.1513 0.0042 0.0012 -0.0083 47. (0.00017) RY ( 6) C 1 s( 55.09%)p 0.05( 2.81%)d 0.76( 42.09%) 0.0000 0.0091 0.7143 -0.2015 -0.0008 -0.0064 0.0012 0.0393 -0.0348 0.1592 -0.0022 -0.0143 -0.4555 0.3175 0.3353 48. (0.00009) RY ( 7) C 1 s( 67.54%)p 0.02( 1.28%)d 0.46( 31.18%) 49. (0.00001) RY ( 8) C 1 s( 19.17%)p 0.44( 8.48%)d 3.78( 72.36%) 50. (0.00000) RY ( 9) C 1 s( 18.00%)p 0.53( 9.45%)d 4.03( 72.55%) 51. (0.00000) RY (10) C 1 s( 6.25%)p 0.07( 0.45%)d14.93( 93.30%) 52. (0.00449) RY ( 1) N 2 s( 2.71%)p35.04( 94.85%)d 0.90( 2.44%) 0.0000 0.0082 0.1640 0.0100 0.0000 -0.0024 0.0339 0.9733 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0359 -0.1522 53. (0.00195) RY ( 2) N 2 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0004 0.0000 0.0000 -0.0372 0.9983 -0.0001 0.0044 -0.0440 0.0000 0.0000 54. (0.00064) RY ( 3) N 2 s( 0.03%)p99.99( 93.24%)d99.99( 6.73%) 0.0000 0.0001 0.0177 -0.0019 0.0212 -0.9654 0.0002 -0.0058 0.0000 -0.0010 -0.2223 0.1336 -0.0001 -0.0006 -0.0032 55. (0.00042) RY ( 4) N 2 s( 0.00%)p 1.00( 1.70%)d57.84( 98.30%) 0.0000 0.0000 0.0026 -0.0003 -0.0035 -0.1302 0.0000 -0.0008 -0.0002 0.0044 -0.0299 -0.9910 0.0004 -0.0001 -0.0005 56. (0.00014) RY ( 5) N 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0497 0.0422 0.0000 0.0006 0.9979 0.0000 0.0000 57. (0.00003) RY ( 6) N 2 s( 83.03%)p 0.01( 1.18%)d 0.19( 15.79%) 58. (0.00002) RY ( 7) N 2 s( 36.31%)p 0.09( 3.10%)d 1.67( 60.59%) 59. (0.00000) RY ( 8) N 2 s( 1.11%)p 4.63( 5.15%)d84.21( 93.74%) 60. (0.00000) RY ( 9) N 2 s( 1.32%)p 0.72( 0.95%)d73.99( 97.73%) 61. (0.00000) RY (10) N 2 s( 75.53%)p 0.00( 0.25%)d 0.32( 24.22%) 62. (0.00732) RY ( 1) C 3 s( 1.54%)p56.06( 86.08%)d 8.07( 12.39%) 0.0000 0.0207 0.1166 0.0365 0.0000 0.0010 -0.0632 0.5364 0.0152 -0.7542 -0.0004 0.0005 -0.2277 -0.0932 -0.2516 63. (0.00491) RY ( 2) C 3 s( 1.63%)p57.27( 93.51%)d 2.97( 4.86%) 0.0000 -0.0210 0.0902 -0.0881 0.0001 0.0050 0.0058 -0.8304 -0.0458 -0.4934 0.0033 -0.0015 -0.2068 -0.0253 -0.0717 64. (0.00159) RY ( 3) C 3 s( 0.02%)p99.99( 9.32%)d99.99( 90.66%) 0.0000 0.0001 0.0133 0.0034 0.0196 -0.3047 -0.0001 0.0013 0.0007 0.0023 0.7244 -0.6179 0.0034 -0.0028 -0.0032 65. (0.00061) RY ( 4) C 3 s( 30.80%)p 0.36( 11.17%)d 1.88( 58.03%) 0.0000 0.0026 0.5545 -0.0242 -0.0007 -0.0116 -0.0050 -0.0545 0.0174 0.3290 -0.0130 0.0080 -0.0399 -0.2971 -0.7001 66. (0.00040) RY ( 5) C 3 s( 0.04%)p99.99( 77.66%)d99.99( 22.30%) 0.0000 0.0004 0.0169 0.0089 0.0109 0.8811 0.0001 0.0036 0.0004 0.0091 0.4602 0.1058 -0.0032 0.0023 -0.0057 67. (0.00017) RY ( 6) C 3 s( 55.09%)p 0.05( 2.82%)d 0.76( 42.09%) 0.0000 0.0091 0.7143 -0.2015 -0.0009 -0.0076 0.0012 0.0393 0.0348 -0.1592 -0.0024 0.0140 0.4555 0.3175 0.3353 68. (0.00009) RY ( 7) C 3 s( 67.55%)p 0.02( 1.27%)d 0.46( 31.18%) 69. (0.00001) RY ( 8) C 3 s( 19.08%)p 0.45( 8.53%)d 3.79( 72.39%) 70. (0.00000) RY ( 9) C 3 s( 18.08%)p 0.52( 9.47%)d 4.01( 72.45%) 71. (0.00000) RY (10) C 3 s( 6.25%)p 0.07( 0.45%)d14.93( 93.30%) 72. (0.00365) RY ( 1) C 4 s( 0.11%)p99.99( 93.10%)d59.74( 6.79%) 0.0000 0.0074 0.0329 0.0012 0.0002 -0.0302 -0.0013 -0.7385 0.0308 0.6194 -0.0094 -0.0024 -0.2083 0.0580 0.1451 73. (0.00173) RY ( 2) C 4 s( 0.33%)p99.99( 97.30%)d 7.12( 2.37%) 0.0000 0.0134 0.0511 -0.0233 0.0015 0.0128 -0.0297 0.6461 -0.0104 0.7446 -0.0065 -0.0077 -0.1308 -0.0406 -0.0697 74. (0.00063) RY ( 3) C 4 s( 0.27%)p99.99( 67.55%)d99.99( 32.18%) 0.0000 0.0007 0.0463 -0.0230 0.0023 0.8213 -0.0002 -0.0264 0.0003 0.0163 0.4046 0.3971 0.0153 -0.0020 0.0120 75. (0.00036) RY ( 4) C 4 s( 5.39%)p 5.20( 28.01%)d12.37( 66.60%) 0.0000 0.0006 0.2263 -0.0514 -0.0092 -0.5291 -0.0021 0.0061 0.0021 -0.0030 0.7622 0.2892 0.0217 -0.0004 -0.0325 76. (0.00029) RY ( 5) C 4 s( 88.74%)p 0.01( 0.71%)d 0.12( 10.54%) 0.0000 0.0040 0.9068 -0.2553 -0.0006 0.0778 -0.0097 -0.0301 0.0047 -0.0065 -0.2095 -0.0784 0.2323 0.0365 -0.0094 77. (0.00007) RY ( 6) C 4 s( 9.85%)p 0.22( 2.18%)d 8.93( 87.97%) 78. (0.00003) RY ( 7) C 4 s( 66.61%)p 0.03( 2.24%)d 0.47( 31.15%) 79. (0.00002) RY ( 8) C 4 s( 2.97%)p 1.35( 4.00%)d31.30( 93.02%) 80. (0.00002) RY ( 9) C 4 s( 24.46%)p 0.20( 4.99%)d 2.88( 70.55%) 81. (0.00000) RY (10) C 4 s( 1.35%)p 0.06( 0.08%)d73.05( 98.57%) 82. (0.00456) RY ( 1) C 5 s( 0.00%)p 1.00( 93.13%)d 0.07( 6.87%) 0.0000 0.0002 0.0001 0.0002 -0.0011 0.0001 0.0000 -0.0044 0.0015 0.9650 -0.0046 0.0000 0.2621 -0.0006 -0.0010 83. (0.00403) RY ( 2) C 5 s( 2.86%)p30.25( 86.50%)d 3.72( 10.64%) 0.0000 -0.0399 0.1643 0.0002 0.0050 -0.0877 0.0035 0.9259 0.0000 0.0048 0.1359 0.0110 0.0016 0.1689 0.2435 84. (0.00199) RY ( 3) C 5 s( 6.27%)p 0.36( 2.27%)d14.59( 91.46%) 0.0000 -0.0022 0.2480 0.0345 -0.0219 -0.1367 0.0072 0.0587 -0.0001 -0.0030 -0.9461 -0.1155 -0.0044 0.0571 0.0538 85. (0.00080) RY ( 4) C 5 s( 28.72%)p 1.77( 50.95%)d 0.71( 20.33%) 0.0000 0.0153 0.4989 0.1952 0.0060 0.6929 0.0311 -0.1683 -0.0001 0.0015 0.0765 -0.1104 -0.0054 0.2991 0.3095 86. (0.00077) RY ( 5) C 5 s( 0.97%)p 0.37( 0.36%)d99.99( 98.67%) 0.0000 0.0022 0.0955 0.0245 0.0107 0.0503 0.0048 -0.0273 0.0012 -0.0140 -0.0990 0.9855 0.0498 0.0411 0.0397 87. (0.00023) RY ( 6) C 5 s( 0.00%)p 1.00( 6.89%)d13.51( 93.10%) 0.0000 0.0001 0.0060 -0.0028 0.0003 -0.0036 0.0002 -0.0015 -0.0208 0.2617 -0.0008 0.0519 -0.9635 0.0005 -0.0005 88. (0.00019) RY ( 7) C 5 s( 79.54%)p 0.17( 13.81%)d 0.08( 6.66%) 0.0000 0.0092 0.7081 -0.5421 -0.0070 -0.3425 0.0161 -0.1430 0.0001 -0.0015 0.1991 -0.0152 0.0062 -0.0038 -0.1632 89. (0.00006) RY ( 8) C 5 s( 49.51%)p 0.78( 38.79%)d 0.24( 11.70%) 90. (0.00003) RY ( 9) C 5 s( 31.20%)p 0.23( 7.22%)d 1.97( 61.58%) 91. (0.00000) RY (10) C 5 s( 1.11%)p 0.13( 0.15%)d88.90( 98.74%) 92. (0.00365) RY ( 1) C 6 s( 0.11%)p99.99( 93.10%)d59.19( 6.78%) 0.0000 0.0074 0.0330 0.0011 -0.0014 -0.0272 -0.0013 -0.7386 -0.0308 -0.6195 -0.0063 0.0002 0.2083 0.0580 0.1451 93. (0.00173) RY ( 2) C 6 s( 0.33%)p99.99( 97.29%)d 7.18( 2.38%) 0.0000 0.0134 0.0509 -0.0232 0.0010 0.0137 -0.0296 0.6461 0.0104 -0.7446 -0.0088 0.0088 0.1308 -0.0406 -0.0697 94. (0.00055) RY ( 3) C 6 s( 0.25%)p99.99( 77.89%)d86.21( 21.86%) 0.0000 0.0007 0.0439 -0.0247 0.0119 0.8820 -0.0003 -0.0242 0.0000 -0.0139 0.2995 -0.3580 -0.0206 -0.0004 0.0164 95. (0.00039) RY ( 4) C 6 s( 3.94%)p 4.60( 18.11%)d19.79( 77.95%) 0.0000 0.0005 0.1933 -0.0450 0.0020 -0.4254 -0.0019 0.0078 -0.0018 -0.0002 0.8136 -0.3415 -0.0155 -0.0004 -0.0268 96. (0.00029) RY ( 5) C 6 s( 90.21%)p 0.00( 0.23%)d 0.11( 9.56%) 0.0000 0.0040 0.9145 -0.2564 -0.0030 0.0353 -0.0097 -0.0299 -0.0048 0.0071 -0.1857 0.0759 -0.2322 0.0361 -0.0120 97. (0.00007) RY ( 6) C 6 s( 9.84%)p 0.22( 2.18%)d 8.94( 87.98%) 98. (0.00003) RY ( 7) C 6 s( 66.63%)p 0.03( 2.24%)d 0.47( 31.13%) 99. (0.00002) RY ( 8) C 6 s( 2.92%)p 1.39( 4.06%)d31.90( 93.03%) 100. (0.00002) RY ( 9) C 6 s( 24.50%)p 0.20( 4.98%)d 2.88( 70.52%) 101. (0.00000) RY (10) C 6 s( 1.35%)p 0.06( 0.08%)d73.06( 98.57%) 102. (0.00119) RY ( 1) H 7 s(100.00%) -0.0021 1.0000 103. (0.00187) RY ( 1) N 8 s( 2.46%)p34.92( 85.87%)d 4.74( 11.67%) 0.0000 -0.0001 0.1554 0.0210 0.0264 0.9195 0.0047 -0.1119 0.0000 0.0000 -0.3412 0.0000 0.0000 0.0145 -0.0041 104. (0.00179) RY ( 2) N 8 s( 0.00%)p 1.00( 89.34%)d 0.12( 10.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.9452 0.0000 -0.0051 -0.3264 0.0000 0.0000 105. (0.00011) RY ( 3) N 8 s( 19.52%)p 4.08( 79.62%)d 0.04( 0.86%) 0.0000 -0.0194 0.3762 0.2308 -0.0118 0.0730 -0.0259 0.8889 0.0000 0.0000 0.0896 0.0000 0.0000 -0.0035 -0.0243 106. (0.00002) RY ( 4) N 8 s( 0.00%)p 1.00( 4.68%)d20.35( 95.32%) 107. (0.00001) RY ( 5) N 8 s( 17.50%)p 0.23( 3.96%)d 4.49( 78.54%) 108. (0.00001) RY ( 6) N 8 s( 51.13%)p 0.16( 8.27%)d 0.79( 40.60%) 109. (0.00001) RY ( 7) N 8 s( 0.00%)p 1.00( 6.11%)d15.36( 93.89%) 110. (0.00000) RY ( 8) N 8 s( 6.63%)p 1.90( 12.59%)d12.18( 80.77%) 111. (0.00000) RY ( 9) N 8 s( 77.23%)p 0.12( 8.91%)d 0.18( 13.86%) 112. (0.00000) RY (10) N 8 s( 25.67%)p 0.03( 0.87%)d 2.86( 73.46%) 113. (0.00138) RY ( 1) H 9 s(100.00%) 0.0033 1.0000 114. (0.00138) RY ( 1) H 10 s(100.00%) 0.0033 1.0000 115. (0.00119) RY ( 1) H 11 s(100.00%) -0.0021 1.0000 116. (0.00111) RY ( 1) H 12 s(100.00%) -0.0035 1.0000 117. (0.00111) RY ( 1) H 13 s(100.00%) -0.0035 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 8. LP ( 1) N 2 -- -- 90.0 270.2 -- -- -- -- 9. LP ( 1) N 8 -- -- 90.0 167.2 -- -- -- -- 10. BD ( 1) C 1- N 2 147.9 270.1 -- -- -- 28.9 90.1 3.2 11. BD ( 1) C 1- C 6 87.4 90.0 -- -- -- 91.4 269.9 1.2 12. BD ( 2) C 1- C 6 87.4 90.0 90.2 1.0 89.1 90.4 359.3 89.3 14. BD ( 1) N 2- C 3 147.9 90.1 151.1 90.2 3.2 -- -- -- 15. BD ( 2) N 2- C 3 147.9 90.1 90.1 179.3 89.5 88.8 359.7 88.8 16. BD ( 1) C 3- C 4 92.6 90.0 -- -- -- 88.6 270.1 1.2 18. BD ( 1) C 4- C 5 31.5 90.0 33.3 89.5 1.8 151.8 270.3 3.4 19. BD ( 2) C 4- C 5 31.5 90.0 89.0 180.1 89.1 90.7 181.2 88.8 21. BD ( 1) C 5- C 6 31.5 270.0 28.2 270.1 3.4 146.7 89.9 1.8 24. BD ( 1) N 8- H 9 146.4 55.5 145.3 55.2 1.2 -- -- -- 25. BD ( 1) N 8- H 10 33.6 55.5 34.7 55.2 1.2 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 8. LP ( 1) N 2 27. BD*( 1) C 1- C 6 9.39 0.87 0.080 8. LP ( 1) N 2 29. BD*( 1) C 1- H 13 3.31 0.76 0.045 8. LP ( 1) N 2 32. BD*( 1) C 3- C 4 9.39 0.87 0.080 8. LP ( 1) N 2 33. BD*( 1) C 3- H 12 3.31 0.76 0.045 8. LP ( 1) N 2 42. RY ( 1) C 1 3.23 1.21 0.056 8. LP ( 1) N 2 45. RY ( 4) C 1 0.55 2.06 0.030 8. LP ( 1) N 2 62. RY ( 1) C 3 3.23 1.21 0.056 8. LP ( 1) N 2 65. RY ( 4) C 3 0.55 2.06 0.030 9. LP ( 1) N 8 35. BD*( 2) C 4- C 5 35.67 0.31 0.094 9. LP ( 1) N 8 84. RY ( 3) C 5 1.91 2.15 0.057 10. BD ( 1) C 1- N 2 27. BD*( 1) C 1- C 6 0.90 1.27 0.030 10. BD ( 1) C 1- N 2 30. BD*( 1) N 2- C 3 0.51 1.24 0.022 10. BD ( 1) C 1- N 2 33. BD*( 1) C 3- H 12 2.24 1.16 0.046 10. BD ( 1) C 1- N 2 39. BD*( 1) C 6- H 7 1.38 1.15 0.036 10. BD ( 1) C 1- N 2 63. RY ( 2) C 3 3.05 1.72 0.065 10. BD ( 1) C 1- N 2 93. RY ( 2) C 6 0.94 1.48 0.033 11. BD ( 1) C 1- C 6 26. BD*( 1) C 1- N 2 0.62 1.15 0.024 11. BD ( 1) C 1- C 6 29. BD*( 1) C 1- H 13 0.87 1.08 0.027 11. BD ( 1) C 1- C 6 37. BD*( 1) C 5- C 6 1.66 1.15 0.039 11. BD ( 1) C 1- C 6 38. BD*( 1) C 5- N 8 3.55 1.05 0.054 11. BD ( 1) C 1- C 6 39. BD*( 1) C 6- H 7 1.29 1.06 0.033 11. BD ( 1) C 1- C 6 52. RY ( 1) N 2 0.56 1.46 0.026 11. BD ( 1) C 1- C 6 53. RY ( 2) N 2 1.06 1.77 0.039 11. BD ( 1) C 1- C 6 82. RY ( 1) C 5 1.24 1.65 0.040 11. BD ( 1) C 1- C 6 83. RY ( 2) C 5 0.87 1.83 0.035 12. BD ( 2) C 1- C 6 28. BD*( 2) C 1- C 6 0.65 0.29 0.012 12. BD ( 2) C 1- C 6 31. BD*( 2) N 2- C 3 13.91 0.27 0.055 12. BD ( 2) C 1- C 6 35. BD*( 2) C 4- C 5 25.73 0.28 0.075 12. BD ( 2) C 1- C 6 54. RY ( 3) N 2 0.92 1.14 0.029 12. BD ( 2) C 1- C 6 86. RY ( 5) C 5 0.70 2.15 0.035 12. BD ( 2) C 1- C 6 94. RY ( 3) C 6 0.64 1.14 0.024 13. BD ( 1) C 1- H 13 30. BD*( 1) N 2- C 3 3.74 1.04 0.056 13. BD ( 1) C 1- H 13 37. BD*( 1) C 5- C 6 3.58 1.04 0.054 13. BD ( 1) C 1- H 13 52. RY ( 1) N 2 1.13 1.35 0.035 13. BD ( 1) C 1- H 13 92. RY ( 1) C 6 0.55 1.69 0.027 14. BD ( 1) N 2- C 3 26. BD*( 1) C 1- N 2 0.51 1.24 0.022 14. BD ( 1) N 2- C 3 29. BD*( 1) C 1- H 13 2.24 1.16 0.046 14. BD ( 1) N 2- C 3 32. BD*( 1) C 3- C 4 0.90 1.27 0.030 14. BD ( 1) N 2- C 3 36. BD*( 1) C 4- H 11 1.38 1.15 0.036 14. BD ( 1) N 2- C 3 43. RY ( 2) C 1 3.05 1.72 0.065 14. BD ( 1) N 2- C 3 73. RY ( 2) C 4 0.94 1.48 0.033 15. BD ( 2) N 2- C 3 28. BD*( 2) C 1- C 6 29.75 0.31 0.086 15. BD ( 2) N 2- C 3 35. BD*( 2) C 4- C 5 12.26 0.30 0.055 15. BD ( 2) N 2- C 3 44. RY ( 3) C 1 1.61 2.22 0.053 15. BD ( 2) N 2- C 3 46. RY ( 5) C 1 0.75 1.09 0.026 15. BD ( 2) N 2- C 3 75. RY ( 4) C 4 0.78 1.80 0.033 16. BD ( 1) C 3- C 4 30. BD*( 1) N 2- C 3 0.62 1.15 0.024 16. BD ( 1) C 3- C 4 33. BD*( 1) C 3- H 12 0.87 1.08 0.027 16. BD ( 1) C 3- C 4 34. BD*( 1) C 4- C 5 1.66 1.15 0.039 16. BD ( 1) C 3- C 4 36. BD*( 1) C 4- H 11 1.29 1.06 0.033 16. BD ( 1) C 3- C 4 38. BD*( 1) C 5- N 8 3.56 1.05 0.054 16. BD ( 1) C 3- C 4 52. RY ( 1) N 2 0.56 1.46 0.026 16. BD ( 1) C 3- C 4 53. RY ( 2) N 2 1.06 1.77 0.039 16. BD ( 1) C 3- C 4 82. RY ( 1) C 5 1.26 1.65 0.041 16. BD ( 1) C 3- C 4 83. RY ( 2) C 5 0.85 1.83 0.035 17. BD ( 1) C 3- H 12 26. BD*( 1) C 1- N 2 3.74 1.04 0.056 17. BD ( 1) C 3- H 12 34. BD*( 1) C 4- C 5 3.58 1.04 0.054 17. BD ( 1) C 3- H 12 52. RY ( 1) N 2 1.13 1.35 0.035 17. BD ( 1) C 3- H 12 72. RY ( 1) C 4 0.55 1.69 0.027 18. BD ( 1) C 4- C 5 32. BD*( 1) C 3- C 4 1.51 1.18 0.038 18. BD ( 1) C 4- C 5 33. BD*( 1) C 3- H 12 1.71 1.08 0.038 18. BD ( 1) C 4- C 5 36. BD*( 1) C 4- H 11 0.98 1.06 0.029 18. BD ( 1) C 4- C 5 37. BD*( 1) C 5- C 6 2.15 1.15 0.044 18. BD ( 1) C 4- C 5 38. BD*( 1) C 5- N 8 0.72 1.05 0.025 18. BD ( 1) C 4- C 5 39. BD*( 1) C 6- H 7 1.96 1.06 0.041 18. BD ( 1) C 4- C 5 41. BD*( 1) N 8- H 10 1.68 1.05 0.037 18. BD ( 1) C 4- C 5 62. RY ( 1) C 3 1.40 1.53 0.041 18. BD ( 1) C 4- C 5 92. RY ( 1) C 6 1.03 1.80 0.038 18. BD ( 1) C 4- C 5 104. RY ( 2) N 8 0.70 1.83 0.032 19. BD ( 2) C 4- C 5 28. BD*( 2) C 1- C 6 14.56 0.28 0.057 19. BD ( 2) C 4- C 5 31. BD*( 2) N 2- C 3 32.66 0.27 0.084 19. BD ( 2) C 4- C 5 35. BD*( 2) C 4- C 5 1.38 0.28 0.017 19. BD ( 2) C 4- C 5 41. BD*( 1) N 8- H 10 0.52 0.70 0.017 19. BD ( 2) C 4- C 5 66. RY ( 5) C 3 2.26 1.11 0.045 19. BD ( 2) C 4- C 5 75. RY ( 4) C 4 0.68 1.77 0.031 19. BD ( 2) C 4- C 5 94. RY ( 3) C 6 1.75 1.14 0.040 19. BD ( 2) C 4- C 5 103. RY ( 1) N 8 1.63 1.08 0.038 20. BD ( 1) C 4- H 11 30. BD*( 1) N 2- C 3 3.78 1.04 0.056 20. BD ( 1) C 4- H 11 32. BD*( 1) C 3- C 4 0.65 1.08 0.024 20. BD ( 1) C 4- H 11 37. BD*( 1) C 5- C 6 3.25 1.05 0.052 20. BD ( 1) C 4- H 11 38. BD*( 1) C 5- N 8 0.66 0.94 0.022 20. BD ( 1) C 4- H 11 63. RY ( 2) C 3 0.75 1.53 0.030 20. BD ( 1) C 4- H 11 83. RY ( 2) C 5 1.01 1.72 0.037 21. BD ( 1) C 5- C 6 27. BD*( 1) C 1- C 6 1.51 1.18 0.038 21. BD ( 1) C 5- C 6 29. BD*( 1) C 1- H 13 1.71 1.08 0.038 21. BD ( 1) C 5- C 6 34. BD*( 1) C 4- C 5 2.15 1.15 0.044 21. BD ( 1) C 5- C 6 36. BD*( 1) C 4- H 11 1.96 1.06 0.041 21. BD ( 1) C 5- C 6 38. BD*( 1) C 5- N 8 0.73 1.05 0.025 21. BD ( 1) C 5- C 6 39. BD*( 1) C 6- H 7 0.98 1.06 0.029 21. BD ( 1) C 5- C 6 40. BD*( 1) N 8- H 9 1.68 1.05 0.037 21. BD ( 1) C 5- C 6 42. RY ( 1) C 1 1.40 1.53 0.041 21. BD ( 1) C 5- C 6 72. RY ( 1) C 4 1.03 1.80 0.038 21. BD ( 1) C 5- C 6 104. RY ( 2) N 8 0.70 1.83 0.032 22. BD ( 1) C 5- N 8 27. BD*( 1) C 1- C 6 1.01 1.30 0.032 22. BD ( 1) C 5- N 8 32. BD*( 1) C 3- C 4 1.01 1.30 0.032 22. BD ( 1) C 5- N 8 34. BD*( 1) C 4- C 5 1.01 1.27 0.032 22. BD ( 1) C 5- N 8 37. BD*( 1) C 5- C 6 1.01 1.27 0.032 22. BD ( 1) C 5- N 8 72. RY ( 1) C 4 0.68 1.92 0.032 22. BD ( 1) C 5- N 8 92. RY ( 1) C 6 0.68 1.92 0.032 23. BD ( 1) C 6- H 7 26. BD*( 1) C 1- N 2 3.78 1.04 0.056 23. BD ( 1) C 6- H 7 27. BD*( 1) C 1- C 6 0.65 1.08 0.024 23. BD ( 1) C 6- H 7 34. BD*( 1) C 4- C 5 3.25 1.05 0.052 23. BD ( 1) C 6- H 7 38. BD*( 1) C 5- N 8 0.66 0.94 0.022 23. BD ( 1) C 6- H 7 43. RY ( 2) C 1 0.75 1.53 0.030 23. BD ( 1) C 6- H 7 83. RY ( 2) C 5 1.02 1.72 0.037 24. BD ( 1) N 8- H 9 35. BD*( 2) C 4- C 5 0.59 0.64 0.017 24. BD ( 1) N 8- H 9 37. BD*( 1) C 5- C 6 3.73 1.17 0.059 24. BD ( 1) N 8- H 9 82. RY ( 1) C 5 1.16 1.67 0.039 25. BD ( 1) N 8- H 10 34. BD*( 1) C 4- C 5 3.73 1.17 0.059 25. BD ( 1) N 8- H 10 35. BD*( 2) C 4- C 5 0.68 0.64 0.019 25. BD ( 1) N 8- H 10 82. RY ( 1) C 5 1.16 1.67 0.039 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C5H6N2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.21263 2. CR ( 1) N 2 2.00000 -14.30969 3. CR ( 1) C 3 2.00000 -10.21263 4. CR ( 1) C 4 2.00000 -10.18667 5. CR ( 1) C 5 2.00000 -10.24355 6. CR ( 1) C 6 2.00000 -10.18667 7. CR ( 1) N 8 2.00000 -14.35624 8. LP ( 1) N 2 1.92308 -0.27804 27(v),32(v),29(v),33(v) 42(v),62(v),45(v),65(v) 9. LP ( 1) N 8 1.82459 -0.28095 35(v),84(v) 10. BD ( 1) C 1- N 2 1.98595 -0.68065 63(v),33(v),39(v),93(v) 27(g),30(g) 11. BD ( 1) C 1- C 6 1.98469 -0.59267 38(v),37(g),39(g),82(v) 53(v),29(g),83(v),26(g) 52(v) 12. BD ( 2) C 1- C 6 1.70197 -0.24748 35(v),31(v),54(v),86(v) 28(g),94(g) 13. BD ( 1) C 1- H 13 1.98271 -0.48072 30(v),37(v),52(v),92(v) 14. BD ( 1) N 2- C 3 1.98595 -0.68065 43(v),29(v),36(v),73(v) 32(g),26(g) 15. BD ( 2) N 2- C 3 1.72148 -0.27534 28(v),35(v),44(v),75(v) 46(v) 16. BD ( 1) C 3- C 4 1.98468 -0.59267 38(v),34(g),36(g),82(v) 53(v),33(g),83(v),30(g) 52(v) 17. BD ( 1) C 3- H 12 1.98271 -0.48072 26(v),34(v),52(v),72(v) 18. BD ( 1) C 4- C 5 1.97481 -0.59359 37(g),39(v),33(v),41(v) 32(g),62(v),92(v),36(g) 38(g),104(v) 19. BD ( 2) C 4- C 5 1.61659 -0.24685 31(v),28(v),66(v),94(v) 103(v),35(g),75(g),41(v) 20. BD ( 1) C 4- H 11 1.98124 -0.48891 30(v),37(v),83(v),63(v) 38(v),32(g) 21. BD ( 1) C 5- C 6 1.97481 -0.59358 34(g),36(v),29(v),40(v) 27(g),42(v),72(v),39(g) 38(g),104(v) 22. BD ( 1) C 5- N 8 1.99273 -0.70827 32(v),27(v),34(g),37(g) 92(v),72(v) 23. BD ( 1) C 6- H 7 1.98125 -0.48892 26(v),34(v),83(v),43(v) 38(v),27(g) 24. BD ( 1) N 8- H 9 1.98840 -0.61294 37(v),82(v),35(v) 25. BD ( 1) N 8- H 10 1.98840 -0.61294 34(v),82(v),35(v) ------ non-Lewis ---------------------------------- 26. BD*( 1) C 1- N 2 0.01373 0.55457 27. BD*( 1) C 1- C 6 0.02410 0.58829 28. BD*( 2) C 1- C 6 0.31336 0.03795 29. BD*( 1) C 1- H 13 0.02094 0.48396 30. BD*( 1) N 2- C 3 0.01373 0.55457 31. BD*( 2) N 2- C 3 0.40787 0.02469 32. BD*( 1) C 3- C 4 0.02410 0.58829 33. BD*( 1) C 3- H 12 0.02094 0.48396 34. BD*( 1) C 4- C 5 0.02200 0.56015 35. BD*( 2) C 4- C 5 0.40577 0.02940 36. BD*( 1) C 4- H 11 0.01306 0.46699 37. BD*( 1) C 5- C 6 0.02198 0.56016 38. BD*( 1) C 5- N 8 0.01811 0.45256 39. BD*( 1) C 6- H 7 0.01306 0.46699 40. BD*( 1) N 8- H 9 0.00805 0.45477 41. BD*( 1) N 8- H 10 0.00805 0.45477 42. RY ( 1) C 1 0.00732 0.93670 43. RY ( 2) C 1 0.00491 1.03981 44. RY ( 3) C 1 0.00138 1.94611 45. RY ( 4) C 1 0.00061 1.78427 46. RY ( 5) C 1 0.00042 0.81113 47. RY ( 6) C 1 0.00017 1.55536 48. RY ( 7) C 1 0.00009 3.51722 49. RY ( 8) C 1 0.00001 2.20616 50. RY ( 9) C 1 0.00000 2.13299 51. RY (10) C 1 0.00000 2.27439 52. RY ( 1) N 2 0.00449 0.86771 53. RY ( 2) N 2 0.00195 1.17810 54. RY ( 3) N 2 0.00064 0.88821 55. RY ( 4) N 2 0.00042 1.93366 56. RY ( 5) N 2 0.00014 2.55359 57. RY ( 6) N 2 0.00003 1.71398 58. RY ( 7) N 2 0.00002 2.64006 59. RY ( 8) N 2 0.00000 1.87457 60. RY ( 9) N 2 0.00000 2.32650 61. RY (10) N 2 0.00000 3.42704 62. RY ( 1) C 3 0.00732 0.93671 63. RY ( 2) C 3 0.00491 1.03980 64. RY ( 3) C 3 0.00159 1.89074 65. RY ( 4) C 3 0.00061 1.78434 66. RY ( 5) C 3 0.00040 0.86536 67. RY ( 6) C 3 0.00017 1.55536 68. RY ( 7) C 3 0.00009 3.51723 69. RY ( 8) C 3 0.00001 2.20355 70. RY ( 9) C 3 0.00000 2.13479 71. RY (10) C 3 0.00000 2.27440 72. RY ( 1) C 4 0.00365 1.21002 73. RY ( 2) C 4 0.00173 0.80336 74. RY ( 3) C 4 0.00063 1.03023 75. RY ( 4) C 4 0.00036 1.52073 76. RY ( 5) C 4 0.00029 1.17449 77. RY ( 6) C 4 0.00007 2.48329 78. RY ( 7) C 4 0.00003 3.37529 79. RY ( 8) C 4 0.00002 1.85454 80. RY ( 9) C 4 0.00002 2.75716 81. RY (10) C 4 0.00000 2.28746 82. RY ( 1) C 5 0.00456 1.05379 83. RY ( 2) C 5 0.00403 1.23405 84. RY ( 3) C 5 0.00199 1.87354 85. RY ( 4) C 5 0.00080 1.22123 86. RY ( 5) C 5 0.00077 1.90671 87. RY ( 6) C 5 0.00023 2.34714 88. RY ( 7) C 5 0.00019 1.71424 89. RY ( 8) C 5 0.00006 2.46677 90. RY ( 9) C 5 0.00003 2.66751 91. RY (10) C 5 0.00000 2.30281 92. RY ( 1) C 6 0.00365 1.21004 93. RY ( 2) C 6 0.00173 0.80342 94. RY ( 3) C 6 0.00055 0.89287 95. RY ( 4) C 6 0.00039 1.66537 96. RY ( 5) C 6 0.00029 1.16764 97. RY ( 6) C 6 0.00007 2.48328 98. RY ( 7) C 6 0.00003 3.37571 99. RY ( 8) C 6 0.00002 1.85305 100. RY ( 9) C 6 0.00002 2.75799 101. RY (10) C 6 0.00000 2.28745 102. RY ( 1) H 7 0.00119 0.58143 103. RY ( 1) N 8 0.00187 0.83529 104. RY ( 2) N 8 0.00179 1.23793 105. RY ( 3) N 8 0.00011 1.01418 106. RY ( 4) N 8 0.00002 2.10562 107. RY ( 5) N 8 0.00001 1.85487 108. RY ( 6) N 8 0.00001 1.87727 109. RY ( 7) N 8 0.00001 1.90592 110. RY ( 8) N 8 0.00000 1.82981 111. RY ( 9) N 8 0.00000 2.99807 112. RY (10) N 8 0.00000 2.60116 113. RY ( 1) H 9 0.00138 0.58795 114. RY ( 1) H 10 0.00138 0.58795 115. RY ( 1) H 11 0.00119 0.58143 116. RY ( 1) H 12 0.00111 0.58948 117. RY ( 1) H 13 0.00111 0.58948 ------------------------------- Total Lewis 48.57601 ( 97.1520%) Valence non-Lewis 1.34886 ( 2.6977%) Rydberg non-Lewis 0.07513 ( 0.1503%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 1 8 1 END BOND S 1 2 D 1 6 S 1 13 D 2 3 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 8 S 6 7 S 8 9 S 8 10 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2096703 words of 99946607 available 39 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 39 bonding pattern(s); 6 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.00 kcal/mol for reference 3 Delocalization list threshold set to 1.00 kcal/mol for reference 4 Delocalization list threshold set to 1.31 kcal/mol for reference 5 Delocalization list threshold set to 1.31 kcal/mol for reference 6 Reference 1: rho*=1.42399, f(w)=0.97596 converged after 99 iterations Reference 2: rho*=1.42399, f(w)=0.97596 converged after 99 iterations Reference 3: rho*=1.85806, f(w)=0.88968 converged after 44 iterations Warning: reference structure has lower weight than 25 of the secondaries Reference 4: rho*=1.74810, f(w)=0.86341 converged after 47 iterations Warning: reference structure has lower weight than 4 of the secondaries Reference 5: rho*=1.84286, f(w)=0.98224 converged after 134 iterations Warning: reference structure has lower weight than 5 of the secondaries Reference 6: rho*=1.84286, f(w)=0.98224 converged after 134 iterations Warning: reference structure has lower weight than 5 of the secondaries Multi-ref( 6): D(W)=0.04536, F(W)=0.02402 converged after 236 iterations 4 reference structures have low weight (<35.0% of 17.0%); discarded Multi-ref( 2): D(W)=0.04648, F(W)=0.00000 converged after 1 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.50000 1.42399 0.08204 0.97596 0.98497 0.98497 2 0.50000 1.42399 0.08204 0.97596 0.98497 0.98497 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 2 0 0 0 0 0 0 1 2. N 1 1 2 0 0 0 0 0 0 0 0 0 0 3. C 0 2 0 1 0 0 0 0 0 0 0 1 0 4. C 0 0 1 0 2 0 0 0 0 0 1 0 0 5. C 0 0 0 2 0 1 0 1 0 0 0 0 0 6. C 2 0 0 0 1 0 1 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 8. N 0 0 0 0 1 0 0 1 1 1 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 10. H 0 0 0 0 0 0 0 1 0 0 0 0 0 11. H 0 0 0 1 0 0 0 0 0 0 0 0 0 12. H 0 0 1 0 0 0 0 0 0 0 0 0 0 13. H 1 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 30.59 2* 30.59 C 1- N 2, ( C 1- C 6), ( N 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6 3 6.34 ( N 2- C 3), C 3- C 4, ( C 4- C 5), N 2 4 4.54 ( C 4- C 5), C 5- N 8, C 4, ( N 8) 5 4.54 C 1- N 2, ( C 1- C 6), ( N 2- C 3), C 3- C 4, ( C 4- C 5), C 5- N 8, C 6, ( N 8) 6 3.62 C 1- N 2, ( C 1- C 6), ( N 2- C 3), C 3 7 3.62 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 1 8 1.52 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 4 9 1.52 C 1- N 2, ( C 1- C 6), ( N 2- C 3), C 6 10 0.55 C 1- N 2, ( C 1- C 6), ( N 2), C 6 11 0.55 N 2- C 3, ( C 3- C 4), ( N 2), C 4 12 0.55 C 1- N 2, C 1- N 2, ( C 1- C 6), ( C 1- C 6), ( N 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( N 2), C 6 13 0.55 C 1- N 2, ( C 1- C 6), ( C 4- C 5), C 5- C 6, ( N 2), C 4 14 0.49 ( N 2- C 3), C 3- C 4, ( C 4- C 5), C 5 15 0.39 C 1- N 2, ( C 1- H 13), ( N 2), H 13 16 0.39 N 2- C 3, ( C 3- H 12), ( N 2), H 12 17 0.39 C 1- N 2, C 1- N 2, ( C 1- C 6), ( C 1- H 13), ( N 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( N 2), H 13 18 0.39 C 1- N 2, ( C 1- C 6), C 3- C 4, ( C 3- H 12), ( C 4- C 5), C 5- C 6, ( N 2), H 12 19 0.28 C 1- N 2, ( C 1- H 13), ( N 2- C 3), C 3 20 0.28 ( C 1- N 2), N 2- C 3, ( C 3- H 12), C 1 21 0.28 C 1- N 2, C 1- N 2, ( C 1- C 6), ( C 1- H 13), ( N 2- C 3), ( N 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 3 22 0.28 ( C 1- C 6), C 3- C 4, ( C 3- H 12), ( C 4- C 5), C 5- C 6, C 1 23 0.28 C 4- C 5, ( C 4- H 11), ( C 5- C 6), C 6 24 0.28 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 25 0.28 C 1- N 2, ( C 1- C 6), ( N 2- C 3), C 3- C 4, ( C 4- H 11), C 6 26 0.28 C 1- N 2, ( C 1- C 6), ( N 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- H 7), C 4 27 0.26 ( C 1- C 6), C 5- C 6, ( C 5- N 8), N 8 28 0.26 ( C 3- C 4), C 4- C 5, ( C 5- N 8), N 8 29 0.26 C 1- N 2, ( C 1- C 6), ( C 1- C 6), ( N 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- N 8), N 8 30 0.26 C 1- N 2, ( C 1- C 6), ( N 2- C 3), C 5- C 6, ( C 5- N 8), N 8 31 0.25 ( C 4- C 5), C 5- N 8, ( N 8- H 10), H 10 32 0.25 C 1- N 2, ( C 1- C 6), ( N 2- C 3), C 3- C 4, ( C 4- C 5), C 5- N 8, ( N 8- H 9), H 9 33 0.25 ( C 5- C 6), C 5- N 8, ( N 8- H 9), H 9 34 0.25 C 1- N 2, ( C 1- C 6), ( N 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- N 8, ( N 8- H 10), H 10 35 0.22 ( C 5- C 6), C 5- N 8, ( N 8- H 9), C 6 36 0.22 C 1- N 2, ( C 1- C 6), ( N 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- N 8, ( N 8- H 10), C 4 37 0.22 ( C 4- C 5), C 5- N 8, ( N 8- H 10), C 4 38 0.22 C 1- N 2, ( C 1- C 6), ( N 2- C 3), C 3- C 4, ( C 4- C 5), C 5- N 8, ( N 8- H 9), C 6 39 0.18 ( C 1- N 2), C 1- C 6, ( C 6- H 7), H 7 40 0.18 ( N 2- C 3), C 3- C 4, ( C 4- H 11), H 11 41 0.18 ( N 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 42 0.18 C 1- N 2, ( C 1- C 6), ( N 2- C 3), ( N 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- H 11), C 5- C 6, H 11 43 0.17 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 44 0.17 C 4- C 5, ( C 4- H 11), ( C 5- C 6), H 11 45 0.17 C 1- N 2, ( C 1- C 6), ( N 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- H 7), H 7 46 0.17 C 1- N 2, ( C 1- C 6), ( N 2- C 3), C 3- C 4, ( C 4- H 11), H 11 47 0.12 ( N 2- C 3), C 3- C 4, ( C 4- H 11), N 2 48 0.12 ( N 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- H 7), N 2 49 0.12 ( C 1- N 2), C 1- C 6, ( C 6- H 7), N 2 50 0.12 C 1- N 2, ( C 1- C 6), ( N 2- C 3), ( N 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- H 11), C 5- C 6, N 2 51 0.12 ( C 1- N 2), N 2- C 3, ( C 3- H 12), H 12 52 0.12 C 1- N 2, ( C 1- H 13), ( N 2- C 3), H 13 53 0.12 ( C 1- C 6), C 3- C 4, ( C 3- H 12), ( C 4- C 5), C 5- C 6, H 12 54 0.12 C 1- N 2, C 1- N 2, ( C 1- C 6), ( C 1- H 13), ( N 2- C 3), ( N 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, H 13 55-86 1.33 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0441 1.4786 0.0000 0.0000 0.0000 1.4726 0.0000 0.0000 0.0000 c --- 1.1557 0.0000 0.0000 0.0000 1.3481 0.0000 0.0000 0.0000 i --- 0.3229 0.0000 0.0000 0.0000 0.1245 0.0000 0.0000 0.0000 2. N t 1.4786 1.0309 1.4786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.1557 --- 1.1557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3229 --- 0.3229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.4786 0.0441 1.4726 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.1557 --- 1.3481 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.3229 --- 0.1245 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4726 0.0842 1.4117 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.3481 --- 1.2969 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1245 --- 0.1148 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4117 0.0097 1.4117 0.0000 1.0968 0.0000 c 0.0000 0.0000 0.0000 1.2969 --- 1.2969 0.0000 0.8036 0.0000 i 0.0000 0.0000 0.0000 0.1148 --- 0.1148 0.0000 0.2931 0.0000 6. C t 1.4726 0.0000 0.0000 0.0000 1.4117 0.0842 0.9843 0.0000 0.0000 c 1.3481 0.0000 0.0000 0.0000 1.2969 --- 0.7513 0.0000 0.0000 i 0.1245 0.0000 0.0000 0.0000 0.1148 --- 0.2330 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9843 0.0076 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7513 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2330 --- 0.0000 0.0000 8. N t 0.0000 0.0000 0.0000 0.0000 1.0968 0.0000 0.0000 0.9199 0.9905 c 0.0000 0.0000 0.0000 0.0000 0.8036 0.0000 0.0000 --- 0.5875 i 0.0000 0.0000 0.0000 0.0000 0.2931 0.0000 0.0000 --- 0.4031 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9905 0.0051 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5875 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4031 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9905 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5875 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4031 0.0000 11. H t 0.0000 0.0000 0.0000 0.9843 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7513 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2330 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.9811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 ---- ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.9811 c 0.0000 0.0000 0.0000 0.7558 i 0.0000 0.0000 0.0000 0.2253 2. N t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.9811 0.0000 c 0.0000 0.0000 0.7558 0.0000 i 0.0000 0.0000 0.2253 0.0000 4. C t 0.0000 0.9843 0.0000 0.0000 c 0.0000 0.7513 0.0000 0.0000 i 0.0000 0.2330 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 8. N t 0.9905 0.0000 0.0000 0.0000 c 0.5875 0.0000 0.0000 0.0000 i 0.4031 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 10. H t 0.0051 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 11. H t 0.0000 0.0076 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 12. H t 0.0000 0.0000 0.0116 0.0000 c 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 --- 0.0000 13. H t 0.0000 0.0000 0.0000 0.0116 c 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9323 3.2596 0.6726 2. N 2.9571 2.3114 0.6458 3. C 3.9323 3.2596 0.6726 4. C 3.8687 3.3964 0.4723 5. C 3.9202 3.3974 0.5227 6. C 3.8687 3.3964 0.4723 7. H 0.9843 0.7513 0.2330 8. N 3.0779 1.9786 1.0993 9. H 0.9905 0.5875 0.4031 10. H 0.9905 0.5875 0.4031 11. H 0.9843 0.7513 0.2330 12. H 0.9811 0.7558 0.2253 13. H 0.9811 0.7558 0.2253 $NRTSTR STR ! Wgt = 30.59% LONE 2 1 8 1 END BOND S 1 2 D 1 6 S 1 13 D 2 3 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 8 S 6 7 S 8 9 S 8 10 END END STR ! Wgt = 30.59% LONE 2 1 8 1 END BOND D 1 2 S 1 6 S 1 13 S 2 3 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 8 S 6 7 S 8 9 S 8 10 END END $END Maximum scratch memory used by NBO was 2392296 words (18.25 MB) Maximum scratch memory used by G09NBO was 77829 words (0.59 MB) Read Unf file /scratch/webmo-13362/200349/Gau-4480.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C5H6N2 4-aminopyridine Cs NAtoms= 13 NBasis= 117 NBsUse= 117 ICharg= 0 Multip= 1 NE= 50 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 13 LenBuf= 4000 N= 13 0 0 0 0 Recovered energy= -303.642799113 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C5H6N2\BESSELMAN\06-Jan-2018\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C5H6N2 4-aminopyridine Cs\\0,1\C\N,1,1.340669334\C,2,1.340669334,1,115 .7930224\C,3,1.390464668,2,124.6772216,1,0.11263212,0\C,4,1.405637836, 3,118.9571185,2,-0.06853708,0\C,5,1.405637836,4,116.9381983,3,0.016463 28,0\H,6,1.087340926,5,120.6387301,4,-179.79384,0\N,5,1.38508155,4,121 .5067527,3,-177.492088,0\H,8,1.011464318,5,116.3298711,4,-22.88983585, 0\H,8,1.011464318,5,116.3298711,4,-159.7154152,0\H,4,1.087340926,3,120 .4037739,2,-179.8464514,0\H,3,1.089444739,2,115.9150485,1,179.9414559, 0\H,1,1.089444739,2,115.9150485,3,-179.9414559,0\\Version=EM64L-G09Rev D.01\State=1-A'\HF=-303.6427991\RMSD=4.046e-09\Dipole=1.2746805,0.4009 71,-0.7997137\Quadrupole=0.8062909,-3.3551648,2.5488739,1.9620871,1.80 29133,-1.2309814\PG=CS [SG(C1N2),X(C4H6)]\\@ ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 1 minutes 14.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 6 08:35:59 2018.