Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379095/Gau-30497.inp" -scrdir="/scratch/webmo-13362/379095/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 30498. 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-May-2019 ****************************************** ------------------------------------------------------------------ #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; -------------- C5H5N pyridine -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 N 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 4 B7 3 A6 2 D5 0 H 3 B8 4 A7 5 D6 0 H 2 B9 1 A8 6 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.39458 B2 1.39458 B3 1.39608 B4 1.3392 B5 1.39608 B6 1.08925 B7 1.08925 B8 1.08617 B9 1.08682 B10 1.08617 A1 118.52811 A2 118.41862 A3 123.78656 A4 118.41862 A5 120.30489 A6 120.30489 A7 120.29964 A8 120.73595 A9 121.28174 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.394578 3 6 0 1.225252 0.000000 2.060614 4 6 0 2.395394 0.000000 1.299167 5 7 0 2.412533 0.000000 -0.039927 6 6 0 1.227842 0.000000 -0.664407 7 1 0 1.263695 0.000000 -1.753071 8 1 0 3.368999 0.000000 1.787602 9 1 0 1.277433 0.000000 3.145526 10 1 0 -0.934159 0.000000 1.950034 11 1 0 -0.928264 0.000000 -0.563988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394578 0.000000 3 C 2.397368 1.394578 0.000000 4 C 2.725023 2.397293 1.396078 0.000000 5 N 2.412863 2.806799 2.412863 1.339204 0.000000 6 C 1.396078 2.397293 2.725023 2.284470 1.339204 7 H 2.161061 3.391846 3.813879 3.255288 2.062690 8 H 3.813879 3.391846 2.161061 1.089254 2.062690 9 H 3.395021 2.167407 1.086166 2.158443 3.381651 10 H 2.162241 1.086823 2.162241 3.392573 3.893622 11 H 1.086166 2.167407 3.395021 3.810256 3.381651 6 7 8 9 10 6 C 0.000000 7 H 1.089254 0.000000 8 H 3.255288 4.119304 0.000000 9 H 3.810256 4.898616 2.493713 0.000000 10 H 3.392573 4.306222 4.306222 2.514029 0.000000 11 H 2.158443 2.493713 4.898616 4.315738 2.514029 11 11 H 0.000000 Stoichiometry C5H5N Framework group C2V[C2(HCN),SGV(C4H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.198684 -0.673015 2 6 0 0.000000 0.000000 -1.385759 3 6 0 0.000000 1.198684 -0.673015 4 6 0 0.000000 1.142235 0.721921 5 7 0 0.000000 0.000000 1.421040 6 6 0 0.000000 -1.142235 0.721921 7 1 0 0.000000 -2.059652 1.309135 8 1 0 0.000000 2.059652 1.309135 9 1 0 0.000000 2.157869 -1.182643 10 1 0 0.000000 0.000000 -2.472582 11 1 0 0.000000 -2.157869 -1.182643 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0355687 5.8040482 2.9587724 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 0.3047524880D+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 **** 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 0.4173511460D+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 **** 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 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 **** 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 **** There are 44 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. There are 44 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 100 basis functions, 188 primitive gaussians, 100 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.8387727682 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 100 RedAO= T EigKep= 1.07D-03 NBF= 44 10 14 32 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 44 10 14 32 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 (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=16257346. 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) = -248.284972903 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) Virtual (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (B1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.32857 -10.22217 -10.22216 -10.21023 -10.20016 Alpha occ. eigenvalues -- -10.20015 -0.93782 -0.80269 -0.75966 -0.62814 Alpha occ. eigenvalues -- -0.62676 -0.52769 -0.47664 -0.47150 -0.42856 Alpha occ. eigenvalues -- -0.40352 -0.39440 -0.36382 -0.28588 -0.26141 Alpha occ. eigenvalues -- -0.25261 Alpha virt. eigenvalues -- -0.02250 -0.00942 0.09288 0.13759 0.14680 Alpha virt. eigenvalues -- 0.15442 0.17519 0.17649 0.24103 0.29476 Alpha virt. eigenvalues -- 0.32033 0.32094 0.45377 0.45955 0.51544 Alpha virt. eigenvalues -- 0.53571 0.58304 0.58606 0.59272 0.59288 Alpha virt. eigenvalues -- 0.59697 0.60301 0.64316 0.65545 0.67276 Alpha virt. eigenvalues -- 0.68678 0.82238 0.82557 0.84426 0.85013 Alpha virt. eigenvalues -- 0.86115 0.87748 0.91927 0.92595 0.96484 Alpha virt. eigenvalues -- 1.03736 1.06727 1.10851 1.15856 1.20981 Alpha virt. eigenvalues -- 1.25030 1.36952 1.37906 1.46074 1.47504 Alpha virt. eigenvalues -- 1.47934 1.51418 1.52433 1.69932 1.77660 Alpha virt. eigenvalues -- 1.81154 1.82136 1.91694 1.96414 2.05097 Alpha virt. eigenvalues -- 2.12758 2.13119 2.16892 2.17876 2.19117 Alpha virt. eigenvalues -- 2.29311 2.31768 2.38135 2.51780 2.54168 Alpha virt. eigenvalues -- 2.64298 2.65722 2.69046 2.71157 2.76947 Alpha virt. eigenvalues -- 2.77819 3.04210 3.36856 4.03592 4.09686 Alpha virt. eigenvalues -- 4.12219 4.22811 4.31692 4.58197 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -14.32857 -10.22217 -10.22216 -10.21023 -10.20016 1 1 C 1S 0.00000 -0.00872 0.00864 0.02707 0.70194 2 2S 0.00006 -0.00013 0.00032 0.00080 0.03520 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00003 0.00001 -0.00001 -0.00031 0.00021 5 2PZ -0.00004 0.00020 -0.00029 0.00011 0.00005 6 3S -0.00078 -0.00427 0.00032 0.00664 -0.01075 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00003 -0.00011 -0.00172 0.00338 -0.00174 9 3PZ -0.00041 -0.00267 0.00059 0.00008 -0.00077 10 4XX -0.00001 0.00018 -0.00013 -0.00045 -0.00678 11 4YY -0.00001 0.00026 -0.00025 -0.00060 -0.00662 12 4ZZ -0.00005 0.00035 -0.00042 -0.00058 -0.00652 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 -0.00006 -0.00007 0.00004 0.00013 -0.00004 16 2 C 1S -0.00001 0.00000 0.00021 0.99204 0.00000 17 2S -0.00001 0.00000 -0.00034 0.04959 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.00007 0.00000 0.00000 0.00037 20 2PZ -0.00003 0.00000 -0.00001 0.00025 0.00000 21 3S 0.00008 0.00000 0.00281 -0.01747 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00094 0.00000 0.00000 -0.00224 24 3PZ 0.00028 0.00000 0.00170 -0.00387 0.00000 25 4XX -0.00001 0.00000 -0.00010 -0.00955 0.00000 26 4YY -0.00003 0.00000 0.00012 -0.00914 0.00000 27 4ZZ -0.00001 0.00000 0.00010 -0.00927 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00008 0.00000 0.00000 0.00013 31 3 C 1S 0.00000 0.00872 0.00864 0.02707 -0.70194 32 2S 0.00006 0.00013 0.00032 0.00080 -0.03520 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00003 0.00001 0.00001 0.00031 0.00021 35 2PZ -0.00004 -0.00020 -0.00029 0.00011 -0.00005 36 3S -0.00078 0.00427 0.00032 0.00664 0.01075 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00003 -0.00011 0.00172 -0.00338 -0.00174 39 3PZ -0.00041 0.00267 0.00059 0.00008 0.00077 40 4XX -0.00001 -0.00018 -0.00013 -0.00045 0.00678 41 4YY -0.00001 -0.00026 -0.00025 -0.00060 0.00662 42 4ZZ -0.00005 -0.00035 -0.00042 -0.00058 0.00652 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00006 -0.00007 -0.00004 -0.00013 -0.00004 46 4 C 1S 0.00004 0.70197 0.70189 -0.00053 0.00900 47 2S 0.00036 0.03500 0.03444 -0.00012 0.00074 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00015 -0.00044 -0.00038 0.00003 -0.00001 50 2PZ 0.00011 0.00000 0.00013 0.00007 -0.00022 51 3S 0.00017 -0.00952 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-0.00111 0.00000 0.00003 0.00000 96 97 98 99 100 96 2S 0.15192 97 10 H 1S -0.00080 0.21685 98 2S -0.00428 0.10936 0.14810 99 11 H 1S 0.00000 -0.00001 -0.00078 0.21628 100 2S -0.00011 -0.00080 -0.00428 0.11005 0.15192 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.71053 3 2PX 0.56799 4 2PY 0.75483 5 2PZ 0.76094 6 3S 0.51952 7 3PX 0.43189 8 3PY 0.21681 9 3PZ 0.17301 10 4XX -0.02415 11 4YY 0.01084 12 4ZZ 0.00232 13 4XY 0.00298 14 4XZ 0.00435 15 4YZ 0.01263 16 2 C 1S 1.99187 17 2S 0.71612 18 2PX 0.54151 19 2PY 0.76813 20 2PZ 0.75769 21 3S 0.50770 22 3PX 0.40678 23 3PY 0.17449 24 3PZ 0.23023 25 4XX -0.02432 26 4YY -0.00007 27 4ZZ 0.01505 28 4XY 0.00626 29 4XZ 0.00216 30 4YZ 0.01077 31 3 C 1S 1.99188 32 2S 0.71053 33 2PX 0.56799 34 2PY 0.75483 35 2PZ 0.76094 36 3S 0.51952 37 3PX 0.43189 38 3PY 0.21681 39 3PZ 0.17301 40 4XX -0.02415 41 4YY 0.01084 42 4ZZ 0.00232 43 4XY 0.00298 44 4XZ 0.00435 45 4YZ 0.01263 46 4 C 1S 1.99173 47 2S 0.71949 48 2PX 0.55067 49 2PY 0.73962 50 2PZ 0.75973 51 3S 0.44309 52 3PX 0.38979 53 3PY 0.15904 54 3PZ 0.18289 55 4XX -0.02561 56 4YY 0.01275 57 4ZZ 0.00516 58 4XY 0.00513 59 4XZ 0.00611 60 4YZ 0.02168 61 5 N 1S 1.99222 62 2S 0.81197 63 2PX 0.65062 64 2PY 0.78057 65 2PZ 0.98114 66 3S 0.96009 67 3PX 0.46225 68 3PY 0.21012 69 3PZ 0.56522 70 4XX -0.01674 71 4YY 0.00019 72 4ZZ -0.02062 73 4XY 0.00627 74 4XZ 0.00632 75 4YZ 0.01603 76 6 C 1S 1.99173 77 2S 0.71949 78 2PX 0.55067 79 2PY 0.73962 80 2PZ 0.75973 81 3S 0.44309 82 3PX 0.38979 83 3PY 0.15904 84 3PZ 0.18289 85 4XX -0.02561 86 4YY 0.01275 87 4ZZ 0.00516 88 4XY 0.00513 89 4XZ 0.00611 90 4YZ 0.02168 91 7 H 1S 0.53540 92 2S 0.32239 93 8 H 1S 0.53540 94 2S 0.32239 95 9 H 1S 0.53138 96 2S 0.33036 97 10 H 1S 0.53219 98 2S 0.32341 99 11 H 1S 0.53138 100 2S 0.33036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942217 0.543222 -0.028803 -0.040238 -0.028676 0.501732 2 C 0.543222 4.840589 0.543222 -0.029590 -0.046285 -0.029590 3 C -0.028803 0.543222 4.942217 0.501732 -0.028676 -0.040238 4 C -0.040238 -0.029590 0.501732 4.779465 0.471631 -0.073930 5 N -0.028676 -0.046285 -0.028676 0.471631 6.663621 0.471631 6 C 0.501732 -0.029590 -0.040238 -0.073930 0.471631 4.779465 7 H -0.065519 0.003762 0.000404 0.005440 -0.053503 0.377640 8 H 0.000404 0.003762 -0.065519 0.377640 -0.053503 0.005440 9 H 0.005402 -0.044461 0.351350 -0.035856 0.004772 0.000290 10 H -0.044729 0.364194 -0.044729 0.004715 -0.000137 0.004715 11 H 0.351350 -0.044461 0.005402 0.000290 0.004772 -0.035856 7 8 9 10 11 1 C -0.065519 0.000404 0.005402 -0.044729 0.351350 2 C 0.003762 0.003762 -0.044461 0.364194 -0.044461 3 C 0.000404 -0.065519 0.351350 -0.044729 0.005402 4 C 0.005440 0.377640 -0.035856 0.004715 0.000290 5 N -0.053503 -0.053503 0.004772 -0.000137 0.004772 6 C 0.377640 0.005440 0.000290 0.004715 -0.035856 7 H 0.591980 -0.000184 0.000025 -0.000174 -0.002086 8 H -0.000184 0.591980 -0.002086 -0.000174 0.000025 9 H 0.000025 -0.002086 0.588291 -0.005873 -0.000112 10 H -0.000174 -0.000174 -0.005873 0.583666 -0.005873 11 H -0.002086 0.000025 -0.000112 -0.005873 0.588291 Mulliken charges: 1 1 C -0.136363 2 C -0.104364 3 C -0.136363 4 C 0.038701 5 N -0.405648 6 C 0.038701 7 H 0.142213 8 H 0.142213 9 H 0.138256 10 H 0.144399 11 H 0.138256 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001893 2 C 0.040034 3 C 0.001893 4 C 0.180914 5 N -0.405648 6 C 0.180914 Electronic spatial extent (au): = 434.0817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1926 Tot= 2.1926 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8589 YY= -29.1226 ZZ= -35.7219 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9578 YY= 4.7786 ZZ= -1.8208 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -13.8550 XYY= 0.0000 XXY= 0.0000 XXZ= 1.3387 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.8183 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.7390 YYYY= -250.0983 ZZZZ= -277.9336 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -56.1289 XXZZ= -54.3536 YYZZ= -80.2071 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.058387727682D+02 E-N=-9.872458671104D+02 KE= 2.458758420670D+02 Symmetry A1 KE= 1.604886315749D+02 Symmetry A2 KE= 2.280515553113D+00 Symmetry B1 KE= 4.680640546557D+00 Symmetry B2 KE= 7.842605439250D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.328571 21.960938 2 (B2)--O -10.222165 15.881079 3 (A1)--O -10.222157 15.879862 4 (A1)--O -10.210235 15.879835 5 (B2)--O -10.200161 15.879418 6 (A1)--O -10.200146 15.881063 7 (A1)--O -0.937817 1.826417 8 (A1)--O -0.802688 1.702868 9 (B2)--O -0.759661 1.648800 10 (B2)--O -0.628145 1.580107 11 (A1)--O -0.626760 1.558419 12 (A1)--O -0.527687 1.003597 13 (B2)--O -0.476639 1.554030 14 (A1)--O -0.471500 1.307622 15 (B2)--O -0.428561 1.235774 16 (A1)--O -0.403520 1.373764 17 (B1)--O -0.394404 1.071356 18 (B2)--O -0.363819 1.433819 19 (B1)--O -0.285884 1.268964 20 (A2)--O -0.261411 1.140258 21 (A1)--O -0.252614 1.869931 22 (B1)--V -0.022497 1.546841 23 (A2)--V -0.009425 1.388532 24 (A1)--V 0.092879 0.941578 25 (B2)--V 0.137590 0.972746 26 (B1)--V 0.146802 1.792600 27 (A1)--V 0.154422 1.126658 28 (A1)--V 0.175194 1.170958 29 (B2)--V 0.176486 1.217732 30 (A1)--V 0.241029 1.644983 31 (B2)--V 0.294759 1.472375 32 (A1)--V 0.320330 1.645337 33 (B2)--V 0.320943 1.863531 34 (A1)--V 0.453771 2.106782 35 (B2)--V 0.459545 1.392992 36 (B1)--V 0.515435 2.007310 37 (B2)--V 0.535709 2.148433 38 (A1)--V 0.583036 2.049528 39 (A2)--V 0.586059 2.016460 40 (A1)--V 0.592719 2.214276 41 (A1)--V 0.592882 1.971444 42 (B1)--V 0.596975 2.067893 43 (B2)--V 0.603013 2.143273 44 (A1)--V 0.643165 2.969223 45 (A2)--V 0.655454 2.164179 46 (B2)--V 0.672763 2.517791 47 (B1)--V 0.686778 2.247277 48 (B2)--V 0.822378 2.721836 49 (A1)--V 0.825566 2.844339 50 (A1)--V 0.844262 2.585176 51 (B2)--V 0.850135 2.588048 52 (B1)--V 0.861152 2.707204 53 (A1)--V 0.877484 2.138675 54 (B2)--V 0.919268 2.613721 55 (A1)--V 0.925947 2.617622 56 (A1)--V 0.964841 2.460307 57 (B2)--V 1.037361 2.768144 58 (B2)--V 1.067265 2.123290 59 (A1)--V 1.108515 2.321855 60 (A1)--V 1.158564 2.270715 61 (B2)--V 1.209808 2.302061 62 (A2)--V 1.250304 2.407060 63 (A1)--V 1.369520 2.420774 64 (B1)--V 1.379061 2.527469 65 (B2)--V 1.460738 2.549470 66 (A2)--V 1.475043 2.674052 67 (B1)--V 1.479338 2.671147 68 (B1)--V 1.514177 2.688500 69 (A2)--V 1.524326 2.729843 70 (A1)--V 1.699315 2.787229 71 (A1)--V 1.776600 3.054235 72 (A1)--V 1.811541 3.105622 73 (B2)--V 1.821358 3.282125 74 (A1)--V 1.916945 3.417572 75 (B2)--V 1.964137 3.535857 76 (A1)--V 2.050975 3.681971 77 (A2)--V 2.127580 3.328142 78 (B2)--V 2.131195 3.652206 79 (B2)--V 2.168921 3.717440 80 (B1)--V 2.178758 3.382325 81 (A1)--V 2.191168 3.726522 82 (B1)--V 2.293109 3.556742 83 (A2)--V 2.317676 3.583699 84 (B1)--V 2.381352 3.599115 85 (A1)--V 2.517804 4.060240 86 (B2)--V 2.541676 4.061044 87 (A1)--V 2.642980 4.362096 88 (A1)--V 2.657218 4.404597 89 (A2)--V 2.690464 3.977440 90 (B2)--V 2.711569 4.521208 91 (A1)--V 2.769465 4.544019 92 (B2)--V 2.778189 4.633329 93 (B2)--V 3.042097 5.003411 94 (A1)--V 3.368563 5.291365 95 (A1)--V 4.035922 10.275338 96 (B2)--V 4.096855 10.196282 97 (A1)--V 4.122191 10.400271 98 (A1)--V 4.228113 10.045916 99 (B2)--V 4.316916 10.133344 100 (A1)--V 4.581973 10.195140 Total kinetic energy from orbitals= 2.458758420670D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/379095/Gau-30498.EIn" output file "/scratch/webmo-13362/379095/Gau-30498.EOu" message file "/scratch/webmo-13362/379095/Gau-30498.EMs" fchk file "/scratch/webmo-13362/379095/Gau-30498.EFC" mat. el file "/scratch/webmo-13362/379095/Gau-30498.EUF" Writing Wrt12E file "/scratch/webmo-13362/379095/Gau-30498.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 5050 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: C5H5N pyridine NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.20014 2 C 1 s Val( 2s) 0.98430 -0.11181 3 C 1 s Ryd( 3s) 0.00052 1.10150 4 C 1 s Ryd( 4s) 0.00006 4.13223 5 C 1 px Val( 2p) 1.00917 -0.11365 6 C 1 px Ryd( 3p) 0.00061 0.61302 7 C 1 py Val( 2p) 1.16904 -0.04124 8 C 1 py Ryd( 3p) 0.00386 1.00630 9 C 1 pz Val( 2p) 1.10227 -0.02303 10 C 1 pz Ryd( 3p) 0.00422 0.78610 11 C 1 dxy Ryd( 3d) 0.00041 1.82213 12 C 1 dxz Ryd( 3d) 0.00041 1.89735 13 C 1 dyz Ryd( 3d) 0.00091 2.34394 14 C 1 dx2y2 Ryd( 3d) 0.00088 2.21498 15 C 1 dz2 Ryd( 3d) 0.00081 2.37346 16 C 2 s Cor( 1s) 2.00000 -10.21019 17 C 2 s Val( 2s) 0.97525 -0.11016 18 C 2 s Ryd( 3s) 0.00048 1.17134 19 C 2 s Ryd( 4s) 0.00006 4.04037 20 C 2 px Val( 2p) 0.95419 -0.11497 21 C 2 px Ryd( 3p) 0.00038 0.60646 22 C 2 py Val( 2p) 1.06222 -0.01072 23 C 2 py Ryd( 3p) 0.00395 0.67589 24 C 2 pz Val( 2p) 1.19944 -0.05488 25 C 2 pz Ryd( 3p) 0.00536 1.10033 26 C 2 dxy Ryd( 3d) 0.00055 1.92905 27 C 2 dxz Ryd( 3d) 0.00038 1.78452 28 C 2 dyz Ryd( 3d) 0.00080 2.37565 29 C 2 dx2y2 Ryd( 3d) 0.00065 2.32690 30 C 2 dz2 Ryd( 3d) 0.00118 2.22351 31 C 3 s Cor( 1s) 2.00000 -10.20014 32 C 3 s Val( 2s) 0.98430 -0.11181 33 C 3 s Ryd( 3s) 0.00052 1.10150 34 C 3 s Ryd( 4s) 0.00006 4.13223 35 C 3 px Val( 2p) 1.00917 -0.11365 36 C 3 px Ryd( 3p) 0.00061 0.61302 37 C 3 py Val( 2p) 1.16904 -0.04124 38 C 3 py Ryd( 3p) 0.00386 1.00630 39 C 3 pz Val( 2p) 1.10227 -0.02303 40 C 3 pz Ryd( 3p) 0.00422 0.78610 41 C 3 dxy Ryd( 3d) 0.00041 1.82213 42 C 3 dxz Ryd( 3d) 0.00041 1.89735 43 C 3 dyz Ryd( 3d) 0.00091 2.34394 44 C 3 dx2y2 Ryd( 3d) 0.00088 2.21498 45 C 3 dz2 Ryd( 3d) 0.00081 2.37346 46 C 4 s Cor( 1s) 2.00000 -10.22213 47 C 4 s Val( 2s) 0.94175 -0.10503 48 C 4 s Ryd( 3s) 0.00132 1.05265 49 C 4 s Ryd( 4s) 0.00012 3.96911 50 C 4 px Val( 2p) 0.93342 -0.11061 51 C 4 px Ryd( 3p) 0.00088 0.59655 52 C 4 py Val( 2p) 1.03971 -0.01748 53 C 4 py Ryd( 3p) 0.00708 0.93283 54 C 4 pz Val( 2p) 1.04436 0.00515 55 C 4 pz Ryd( 3p) 0.00835 0.72078 56 C 4 dxy Ryd( 3d) 0.00071 1.88479 57 C 4 dxz Ryd( 3d) 0.00061 1.92121 58 C 4 dyz Ryd( 3d) 0.00167 2.40427 59 C 4 dx2y2 Ryd( 3d) 0.00111 2.20554 60 C 4 dz2 Ryd( 3d) 0.00116 2.40307 61 N 5 s Cor( 1s) 2.00000 -14.32854 62 N 5 s Val( 2s) 1.38347 -0.37684 63 N 5 s Ryd( 3s) 0.00064 1.76946 64 N 5 s Ryd( 4s) 0.00001 3.88496 65 N 5 px Val( 2p) 1.14888 -0.16639 66 N 5 px Ryd( 3p) 0.00039 0.83599 67 N 5 py Val( 2p) 1.21048 -0.11324 68 N 5 py Ryd( 3p) 0.00355 1.15985 69 N 5 pz Val( 2p) 1.68952 -0.19543 70 N 5 pz Ryd( 3p) 0.00633 0.88958 71 N 5 dxy Ryd( 3d) 0.00043 1.94052 72 N 5 dxz Ryd( 3d) 0.00234 1.84947 73 N 5 dyz Ryd( 3d) 0.00283 2.55607 74 N 5 dx2y2 Ryd( 3d) 0.00110 2.32633 75 N 5 dz2 Ryd( 3d) 0.00280 2.04286 76 C 6 s Cor( 1s) 2.00000 -10.22213 77 C 6 s Val( 2s) 0.94175 -0.10503 78 C 6 s Ryd( 3s) 0.00132 1.05265 79 C 6 s Ryd( 4s) 0.00012 3.96911 80 C 6 px Val( 2p) 0.93342 -0.11061 81 C 6 px Ryd( 3p) 0.00088 0.59655 82 C 6 py Val( 2p) 1.03971 -0.01748 83 C 6 py Ryd( 3p) 0.00708 0.93283 84 C 6 pz Val( 2p) 1.04436 0.00515 85 C 6 pz Ryd( 3p) 0.00835 0.72078 86 C 6 dxy Ryd( 3d) 0.00071 1.88479 87 C 6 dxz Ryd( 3d) 0.00061 1.92121 88 C 6 dyz Ryd( 3d) 0.00167 2.40427 89 C 6 dx2y2 Ryd( 3d) 0.00111 2.20554 90 C 6 dz2 Ryd( 3d) 0.00116 2.40307 91 H 7 s Val( 1s) 0.77468 0.10184 92 H 7 s Ryd( 2s) 0.00110 0.58313 93 H 8 s Val( 1s) 0.77468 0.10184 94 H 8 s Ryd( 2s) 0.00110 0.58313 95 H 9 s Val( 1s) 0.75613 0.10042 96 H 9 s Ryd( 2s) 0.00094 0.56781 97 H 10 s Val( 1s) 0.75638 0.09830 98 H 10 s Ryd( 2s) 0.00078 0.56290 99 H 11 s Val( 1s) 0.75613 0.10042 100 H 11 s Ryd( 2s) 0.00094 0.56781 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.27748 2.00000 4.26478 0.01270 6.27748 C 2 -0.20489 2.00000 4.19110 0.01380 6.20489 C 3 -0.27748 2.00000 4.26478 0.01270 6.27748 C 4 0.01774 2.00000 3.95924 0.02302 5.98226 N 5 -0.45276 2.00000 5.43236 0.02040 7.45276 C 6 0.01774 2.00000 3.95924 0.02302 5.98226 H 7 0.22422 0.00000 0.77468 0.00110 0.77578 H 8 0.22422 0.00000 0.77468 0.00110 0.77578 H 9 0.24292 0.00000 0.75613 0.00094 0.75708 H 10 0.24284 0.00000 0.75638 0.00078 0.75716 H 11 0.24292 0.00000 0.75613 0.00094 0.75708 ==================================================================== * Total * 0.00000 11.99998 29.88952 0.11050 42.00000 Natural Population --------------------------------------------------------- Core 11.99998 ( 99.9998% of 12) Valence 29.88952 ( 99.6317% of 30) Natural Minimal Basis 41.88950 ( 99.7369% of 42) Natural Rydberg Basis 0.11050 ( 0.2631% of 42) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.98)2p( 3.28)3p( 0.01) C 2 [core]2s( 0.98)2p( 3.22)3p( 0.01) C 3 [core]2s( 0.98)2p( 3.28)3p( 0.01) C 4 [core]2s( 0.94)2p( 3.02)3p( 0.02)3d( 0.01) N 5 [core]2s( 1.38)2p( 4.05)3p( 0.01)3d( 0.01) C 6 [core]2s( 0.94)2p( 3.02)3p( 0.02)3d( 0.01) H 7 1s( 0.77) H 8 1s( 0.77) H 9 1s( 0.76) H 10 1s( 0.76) H 11 1s( 0.76) 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 38.92522 3.07478 6 11 0 4 3 3 2 2 1.71 39.48514 2.51486 6 12 0 3 2 3 3 2 1.64 40.12414 1.87586 6 13 0 2 1 3 4 2 1.63 40.75310 1.24690 6 14 0 1 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99998 (100.000% of 12) Valence Lewis 28.75312 ( 95.844% of 30) ================== ============================= Total Lewis 40.75310 ( 97.031% of 42) ----------------------------------------------------- Valence non-Lewis 1.18317 ( 2.817% of 42) Rydberg non-Lewis 0.06373 ( 0.152% of 42) ================== ============================= Total non-Lewis 1.24690 ( 2.969% of 42) ------------------------------------------------------- (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) C 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) N 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. (1.92553) LP ( 1) N 5 s( 29.90%)p 2.34( 69.97%)d 0.00( 0.13%) 0.0000 0.5467 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.8361 -0.0266 0.0000 0.0000 0.0000 -0.0007 -0.0356 8. (1.98149) BD ( 1) C 1- C 2 ( 49.87%) 0.7062* C 1 s( 35.23%)p 1.84( 64.71%)d 0.00( 0.07%) 0.0000 0.5934 -0.0087 -0.0015 0.0000 0.0000 0.6732 -0.0020 -0.4388 -0.0368 0.0000 0.0000 -0.0166 -0.0195 -0.0015 ( 50.13%) 0.7081* C 2 s( 35.23%)p 1.84( 64.71%)d 0.00( 0.07%) 0.0000 0.5935 -0.0080 0.0010 0.0000 0.0000 -0.7062 -0.0300 0.3834 -0.0206 0.0000 0.0000 -0.0182 -0.0179 0.0009 9. (1.98739) BD ( 1) C 1- C 6 ( 50.97%) 0.7139* C 1 s( 34.76%)p 1.88( 65.18%)d 0.00( 0.07%) 0.0000 0.5895 -0.0068 -0.0011 0.0000 0.0000 0.0069 -0.0298 0.8065 0.0182 0.0000 0.0000 0.0045 -0.0039 0.0255 ( 49.03%) 0.7002* C 6 s( 38.04%)p 1.63( 61.89%)d 0.00( 0.07%) 0.0000 0.6168 -0.0007 -0.0026 0.0000 0.0000 -0.0275 -0.0334 -0.7854 -0.0127 0.0000 0.0000 -0.0003 -0.0009 0.0260 10. (1.63879) BD ( 2) C 1- C 6 ( 52.84%) 0.7269* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0166 0.0000 0.0000 0.0000 0.0000 0.0129 0.0164 0.0000 0.0000 0.0000 ( 47.16%) 0.6867* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0200 0.0000 0.0000 0.0000 0.0000 0.0113 -0.0191 0.0000 0.0000 0.0000 11. (1.98305) BD ( 1) C 1- H 11 ( 62.28%) 0.7892* C 1 s( 29.95%)p 2.34( 69.98%)d 0.00( 0.07%) 0.0000 0.5471 0.0117 0.0025 0.0000 0.0000 -0.7382 0.0125 -0.3933 0.0075 0.0000 0.0000 0.0180 -0.0197 -0.0030 ( 37.72%) 0.6142* H 11 s(100.00%) 1.0000 0.0020 12. (1.98149) BD ( 1) C 2- C 3 ( 50.13%) 0.7081* C 2 s( 35.23%)p 1.84( 64.71%)d 0.00( 0.07%) 0.0000 0.5935 -0.0080 0.0010 0.0000 0.0000 0.7062 0.0300 0.3834 -0.0206 0.0000 0.0000 0.0182 -0.0179 0.0009 ( 49.87%) 0.7062* C 3 s( 35.23%)p 1.84( 64.71%)d 0.00( 0.07%) 0.0000 0.5934 -0.0087 -0.0015 0.0000 0.0000 -0.6732 0.0020 -0.4388 -0.0368 0.0000 0.0000 0.0166 -0.0195 -0.0015 13. (1.64884) BD ( 2) C 2- C 3 ( 47.93%) 0.6923* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0124 0.0000 0.0000 0.0000 0.0000 0.0106 0.0199 0.0000 0.0000 0.0000 ( 52.07%) 0.7216* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0141 0.0000 0.0000 0.0000 0.0000 -0.0212 0.0027 0.0000 0.0000 0.0000 14. (1.98442) BD ( 1) C 2- H 10 ( 62.28%) 0.7892* C 2 s( 29.48%)p 2.39( 70.45%)d 0.00( 0.07%) 0.0000 0.5428 0.0129 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.8392 0.0167 0.0000 0.0000 0.0000 -0.0021 0.0273 ( 37.72%) 0.6141* H 10 s(100.00%) 1.0000 0.0016 15. (1.98739) BD ( 1) C 3- C 4 ( 50.97%) 0.7139* C 3 s( 34.76%)p 1.88( 65.18%)d 0.00( 0.07%) 0.0000 0.5895 -0.0068 -0.0011 0.0000 0.0000 -0.0069 0.0298 0.8065 0.0182 0.0000 0.0000 -0.0045 -0.0039 0.0255 ( 49.03%) 0.7002* C 4 s( 38.04%)p 1.63( 61.89%)d 0.00( 0.07%) 0.0000 0.6168 -0.0007 -0.0026 0.0000 0.0000 0.0275 0.0334 -0.7854 -0.0127 0.0000 0.0000 0.0003 -0.0009 0.0260 16. (1.98305) BD ( 1) C 3- H 9 ( 62.28%) 0.7892* C 3 s( 29.95%)p 2.34( 69.98%)d 0.00( 0.07%) 0.0000 0.5471 0.0117 0.0025 0.0000 0.0000 0.7382 -0.0125 -0.3933 0.0075 0.0000 0.0000 -0.0180 -0.0197 -0.0030 ( 37.72%) 0.6142* H 9 s(100.00%) 1.0000 0.0020 17. (1.98655) BD ( 1) C 4- N 5 ( 40.68%) 0.6378* C 4 s( 31.75%)p 2.15( 68.13%)d 0.00( 0.12%) 0.0000 0.5629 -0.0253 0.0010 0.0000 0.0000 -0.7102 -0.0185 0.4153 0.0642 0.0000 0.0000 -0.0245 -0.0237 -0.0040 ( 59.32%) 0.7702* N 5 s( 35.03%)p 1.85( 64.80%)d 0.00( 0.17%) 0.0000 0.5918 -0.0098 0.0001 0.0000 0.0000 0.7058 0.0264 -0.3859 0.0160 0.0000 0.0000 -0.0337 -0.0214 0.0111 18. (1.71124) BD ( 2) C 4- N 5 ( 41.87%) 0.6471* C 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0140 0.0000 0.0000 0.0000 0.0000 -0.0297 0.0040 0.0000 0.0000 0.0000 ( 58.13%) 0.7624* N 5 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.9989 0.0121 0.0000 0.0000 0.0000 0.0000 0.0072 -0.0455 0.0000 0.0000 0.0000 19. (1.98367) BD ( 1) C 4- H 8 ( 61.60%) 0.7849* C 4 s( 30.14%)p 2.31( 69.78%)d 0.00( 0.08%) 0.0000 0.5488 0.0166 0.0019 0.0000 0.0000 0.7005 -0.0285 0.4542 -0.0004 0.0000 0.0000 0.0224 -0.0175 -0.0014 ( 38.40%) 0.6197* H 8 s(100.00%) 1.0000 0.0036 20. (1.98655) BD ( 1) N 5- C 6 ( 59.32%) 0.7702* N 5 s( 35.03%)p 1.85( 64.80%)d 0.00( 0.17%) 0.0000 0.5918 -0.0098 0.0001 0.0000 0.0000 -0.7058 -0.0264 -0.3859 0.0160 0.0000 0.0000 0.0337 -0.0214 0.0111 ( 40.68%) 0.6378* C 6 s( 31.75%)p 2.15( 68.13%)d 0.00( 0.12%) 0.0000 0.5629 -0.0253 0.0010 0.0000 0.0000 0.7102 0.0185 0.4153 0.0642 0.0000 0.0000 0.0245 -0.0237 -0.0040 21. (1.98367) BD ( 1) C 6- H 7 ( 61.60%) 0.7849* C 6 s( 30.14%)p 2.31( 69.78%)d 0.00( 0.08%) 0.0000 0.5488 0.0166 0.0019 0.0000 0.0000 -0.7005 0.0285 0.4542 -0.0004 0.0000 0.0000 -0.0224 -0.0175 -0.0014 ( 38.40%) 0.6197* H 7 s(100.00%) 1.0000 0.0036 ---------------- non-Lewis ---------------------------------------------------- 22. (0.01442) BD*( 1) C 1- C 2 ( 50.13%) 0.7081* C 1 s( 35.23%)p 1.84( 64.71%)d 0.00( 0.07%) 0.0000 0.5934 -0.0087 -0.0015 0.0000 0.0000 0.6732 -0.0020 -0.4388 -0.0368 0.0000 0.0000 -0.0166 -0.0195 -0.0015 ( 49.87%) -0.7062* C 2 s( 35.23%)p 1.84( 64.71%)d 0.00( 0.07%) 0.0000 0.5935 -0.0080 0.0010 0.0000 0.0000 -0.7062 -0.0300 0.3834 -0.0206 0.0000 0.0000 -0.0182 -0.0179 0.0009 23. (0.02550) BD*( 1) C 1- C 6 ( 49.03%) 0.7002* C 1 s( 34.76%)p 1.88( 65.18%)d 0.00( 0.07%) 0.0000 -0.5895 0.0068 0.0011 0.0000 0.0000 -0.0069 0.0298 -0.8065 -0.0182 0.0000 0.0000 -0.0045 0.0039 -0.0255 ( 50.97%) -0.7139* C 6 s( 38.04%)p 1.63( 61.89%)d 0.00( 0.07%) 0.0000 -0.6168 0.0007 0.0026 0.0000 0.0000 0.0275 0.0334 0.7854 0.0127 0.0000 0.0000 0.0003 0.0009 -0.0260 24. (0.30503) BD*( 2) C 1- C 6 ( 47.16%) 0.6867* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0166 0.0000 0.0000 0.0000 0.0000 -0.0129 -0.0164 0.0000 0.0000 0.0000 ( 52.84%) -0.7269* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0200 0.0000 0.0000 0.0000 0.0000 -0.0113 0.0191 0.0000 0.0000 0.0000 25. (0.01293) BD*( 1) C 1- H 11 ( 37.72%) 0.6142* C 1 s( 29.95%)p 2.34( 69.98%)d 0.00( 0.07%) 0.0000 -0.5471 -0.0117 -0.0025 0.0000 0.0000 0.7382 -0.0125 0.3933 -0.0075 0.0000 0.0000 -0.0180 0.0197 0.0030 ( 62.28%) -0.7892* H 11 s(100.00%) -1.0000 -0.0020 26. (0.01442) BD*( 1) C 2- C 3 ( 49.87%) 0.7062* C 2 s( 35.23%)p 1.84( 64.71%)d 0.00( 0.07%) 0.0000 -0.5935 0.0080 -0.0010 0.0000 0.0000 -0.7062 -0.0300 -0.3834 0.0206 0.0000 0.0000 -0.0182 0.0179 -0.0009 ( 50.13%) -0.7081* C 3 s( 35.23%)p 1.84( 64.71%)d 0.00( 0.07%) 0.0000 -0.5934 0.0087 0.0015 0.0000 0.0000 0.6732 -0.0020 0.4388 0.0368 0.0000 0.0000 -0.0166 0.0195 0.0015 27. (0.31554) BD*( 2) C 2- C 3 ( 52.07%) 0.7216* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0124 0.0000 0.0000 0.0000 0.0000 0.0106 0.0199 0.0000 0.0000 0.0000 ( 47.93%) -0.6923* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0141 0.0000 0.0000 0.0000 0.0000 -0.0212 0.0027 0.0000 0.0000 0.0000 28. (0.01276) BD*( 1) C 2- H 10 ( 37.72%) 0.6141* C 2 s( 29.48%)p 2.39( 70.45%)d 0.00( 0.07%) 0.0000 -0.5428 -0.0129 0.0016 0.0000 0.0000 0.0000 0.0000 0.8392 -0.0167 0.0000 0.0000 0.0000 0.0021 -0.0273 ( 62.28%) -0.7892* H 10 s(100.00%) -1.0000 -0.0016 29. (0.02550) BD*( 1) C 3- C 4 ( 49.03%) 0.7002* C 3 s( 34.76%)p 1.88( 65.18%)d 0.00( 0.07%) 0.0000 -0.5895 0.0068 0.0011 0.0000 0.0000 0.0069 -0.0298 -0.8065 -0.0182 0.0000 0.0000 0.0045 0.0039 -0.0255 ( 50.97%) -0.7139* C 4 s( 38.04%)p 1.63( 61.89%)d 0.00( 0.07%) 0.0000 -0.6168 0.0007 0.0026 0.0000 0.0000 -0.0275 -0.0334 0.7854 0.0127 0.0000 0.0000 -0.0003 0.0009 -0.0260 30. (0.01293) BD*( 1) C 3- H 9 ( 37.72%) 0.6142* C 3 s( 29.95%)p 2.34( 69.98%)d 0.00( 0.07%) 0.0000 -0.5471 -0.0117 -0.0025 0.0000 0.0000 -0.7382 0.0125 0.3933 -0.0075 0.0000 0.0000 0.0180 0.0197 0.0030 ( 62.28%) -0.7892* H 9 s(100.00%) -1.0000 -0.0020 31. (0.01409) BD*( 1) C 4- N 5 ( 59.32%) 0.7702* C 4 s( 31.75%)p 2.15( 68.13%)d 0.00( 0.12%) 0.0000 0.5629 -0.0253 0.0010 0.0000 0.0000 -0.7102 -0.0185 0.4153 0.0642 0.0000 0.0000 -0.0245 -0.0237 -0.0040 ( 40.68%) -0.6378* N 5 s( 35.03%)p 1.85( 64.80%)d 0.00( 0.17%) 0.0000 0.5918 -0.0098 0.0001 0.0000 0.0000 0.7058 0.0264 -0.3859 0.0160 0.0000 0.0000 -0.0337 -0.0214 0.0111 32. (0.37391) BD*( 2) C 4- N 5 ( 58.13%) 0.7624* C 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0140 0.0000 0.0000 0.0000 0.0000 -0.0297 0.0040 0.0000 0.0000 0.0000 ( 41.87%) -0.6471* N 5 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.9989 0.0121 0.0000 0.0000 0.0000 0.0000 0.0072 -0.0455 0.0000 0.0000 0.0000 33. (0.02103) BD*( 1) C 4- H 8 ( 38.40%) 0.6197* C 4 s( 30.14%)p 2.31( 69.78%)d 0.00( 0.08%) 0.0000 -0.5488 -0.0166 -0.0019 0.0000 0.0000 -0.7005 0.0285 -0.4542 0.0004 0.0000 0.0000 -0.0224 0.0175 0.0014 ( 61.60%) -0.7849* H 8 s(100.00%) -1.0000 -0.0036 34. (0.01409) BD*( 1) N 5- C 6 ( 40.68%) 0.6378* N 5 s( 35.03%)p 1.85( 64.80%)d 0.00( 0.17%) 0.0000 -0.5918 0.0098 -0.0001 0.0000 0.0000 0.7058 0.0264 0.3859 -0.0160 0.0000 0.0000 -0.0337 0.0214 -0.0111 ( 59.32%) -0.7702* C 6 s( 31.75%)p 2.15( 68.13%)d 0.00( 0.12%) 0.0000 -0.5629 0.0253 -0.0010 0.0000 0.0000 -0.7102 -0.0185 -0.4153 -0.0642 0.0000 0.0000 -0.0245 0.0237 0.0040 35. (0.02103) BD*( 1) C 6- H 7 ( 38.40%) 0.6197* C 6 s( 30.14%)p 2.31( 69.78%)d 0.00( 0.08%) 0.0000 -0.5488 -0.0166 -0.0019 0.0000 0.0000 0.7005 -0.0285 -0.4542 0.0004 0.0000 0.0000 0.0224 0.0175 0.0014 ( 61.60%) -0.7849* H 7 s(100.00%) -1.0000 -0.0036 36. (0.00401) RY ( 1) C 1 s( 0.21%)p99.99( 92.15%)d37.15( 7.65%) 0.0000 -0.0114 0.0439 -0.0006 0.0000 0.0000 -0.0317 -0.7286 -0.0065 -0.6241 0.0000 0.0000 -0.2127 0.1088 0.1392 37. (0.00181) RY ( 2) C 1 s( 0.62%)p99.99( 98.58%)d 1.28( 0.79%) 0.0000 0.0027 0.0661 -0.0430 0.0000 0.0000 -0.0136 0.6464 0.0377 -0.7526 0.0000 0.0000 0.0617 0.0360 0.0532 38. (0.00052) RY ( 3) C 1 s( 0.00%)p 1.00( 14.72%)d 5.79( 85.28%) 0.0000 0.0000 0.0000 0.0000 -0.0114 -0.3835 0.0000 0.0000 0.0000 0.0000 -0.5499 0.7419 0.0000 0.0000 0.0000 39. (0.00030) RY ( 4) C 1 s( 0.00%)p 1.00( 73.12%)d 0.37( 26.88%) 0.0000 0.0000 0.0000 0.0000 0.0046 0.8551 0.0000 0.0000 0.0000 0.0000 0.0919 0.5102 0.0000 0.0000 0.0000 40. (0.00024) RY ( 5) C 1 s( 94.92%)p 0.02( 1.49%)d 0.04( 3.59%) 0.0000 0.0054 0.9347 -0.2747 0.0000 0.0000 0.0132 0.0250 0.0002 0.1189 0.0000 0.0000 -0.1351 0.1006 0.0867 41. (0.00010) RY ( 6) C 1 s( 0.24%)p 3.49( 0.85%)d99.99( 98.90%) 0.0000 -0.0004 0.0424 0.0254 0.0000 0.0000 -0.0138 0.0423 0.0269 -0.0763 0.0000 0.0000 -0.5790 -0.4304 -0.6845 42. (0.00003) RY ( 7) C 1 s( 86.52%)p 0.01( 0.77%)d 0.15( 12.70%) 43. (0.00003) RY ( 8) C 1 s( 16.42%)p 0.38( 6.18%)d 4.71( 77.40%) 44. (0.00000) RY ( 9) C 1 s( 1.13%)p 0.09( 0.10%)d87.13( 98.76%) 45. (0.00000) RY (10) C 1 s( 0.00%)p 1.00( 12.20%)d 7.20( 87.80%) 46. (0.00484) RY ( 1) C 2 s( 0.24%)p99.99( 91.82%)d33.34( 7.94%) 0.0000 -0.0133 0.0464 0.0072 0.0000 0.0000 0.0000 0.0000 -0.0349 -0.9576 0.0000 0.0000 0.0000 -0.1197 -0.2552 47. (0.00225) RY ( 2) C 2 s( 0.00%)p 1.00( 99.01%)d 0.01( 0.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0396 0.9943 0.0000 0.0000 0.0000 0.0000 -0.0994 0.0000 0.0000 48. (0.00066) RY ( 3) C 2 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 0.0000 0.0000 0.0000 0.0000 -0.0104 0.0398 0.0000 0.0000 0.0000 0.0000 0.9990 0.0162 0.0000 0.0000 0.0000 49. (0.00023) RY ( 4) C 2 s( 0.00%)p 1.00( 85.32%)d 0.17( 14.68%) 0.0000 0.0000 0.0000 0.0000 0.0043 0.9237 0.0000 0.0000 0.0000 0.0000 -0.0430 0.3807 0.0000 0.0000 0.0000 50. (0.00015) RY ( 5) C 2 s( 98.05%)p 0.00( 0.40%)d 0.02( 1.55%) 0.0000 0.0065 0.9185 0.3699 0.0000 0.0000 0.0000 0.0000 0.0156 0.0611 0.0000 0.0000 0.0000 0.0827 -0.0932 51. (0.00011) RY ( 6) C 2 s( 0.00%)p 1.00( 1.05%)d93.89( 98.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0298 0.0982 0.0000 0.0000 0.0000 0.0000 0.9947 0.0000 0.0000 52. (0.00004) RY ( 7) C 2 s( 99.76%)p 0.00( 0.01%)d 0.00( 0.23%) 53. (0.00000) RY ( 8) C 2 s( 0.00%)p 1.00( 14.56%)d 5.87( 85.44%) 54. (0.00000) RY ( 9) C 2 s( 1.16%)p 0.21( 0.24%)d85.00( 98.60%) 55. (0.00000) RY (10) C 2 s( 0.86%)p 8.81( 7.60%)d99.99( 91.54%) 56. (0.00401) RY ( 1) C 3 s( 0.21%)p99.99( 92.15%)d37.15( 7.65%) 0.0000 -0.0114 0.0439 -0.0006 0.0000 0.0000 0.0317 0.7286 -0.0065 -0.6241 0.0000 0.0000 0.2127 0.1088 0.1392 57. (0.00181) RY ( 2) C 3 s( 0.62%)p99.99( 98.58%)d 1.28( 0.79%) 0.0000 0.0027 0.0661 -0.0430 0.0000 0.0000 0.0136 -0.6464 0.0377 -0.7526 0.0000 0.0000 -0.0617 0.0360 0.0532 58. (0.00057) RY ( 3) C 3 s( 0.00%)p 1.00( 22.25%)d 3.49( 77.75%) 0.0000 0.0000 0.0000 0.0000 0.0033 -0.4717 0.0000 0.0000 0.0000 0.0000 0.5563 0.6841 0.0000 0.0000 0.0000 59. (0.00028) RY ( 4) C 3 s( 0.00%)p 1.00( 65.59%)d 0.52( 34.41%) 0.0000 0.0000 0.0000 0.0000 0.0091 0.8098 0.0000 0.0000 0.0000 0.0000 -0.0335 0.5856 0.0000 0.0000 0.0000 60. (0.00024) RY ( 5) C 3 s( 94.92%)p 0.02( 1.49%)d 0.04( 3.59%) 0.0000 0.0054 0.9347 -0.2747 0.0000 0.0000 -0.0132 -0.0250 0.0002 0.1189 0.0000 0.0000 0.1351 0.1006 0.0867 61. (0.00010) RY ( 6) C 3 s( 0.24%)p 3.49( 0.85%)d99.99( 98.90%) 0.0000 -0.0004 0.0424 0.0254 0.0000 0.0000 0.0138 -0.0423 0.0269 -0.0763 0.0000 0.0000 0.5790 -0.4304 -0.6845 62. (0.00003) RY ( 7) C 3 s( 86.52%)p 0.01( 0.77%)d 0.15( 12.70%) 63. (0.00003) RY ( 8) C 3 s( 16.42%)p 0.38( 6.18%)d 4.71( 77.40%) 64. (0.00000) RY ( 9) C 3 s( 1.13%)p 0.09( 0.10%)d87.13( 98.76%) 65. (0.00000) RY (10) C 3 s( 0.00%)p 1.00( 12.20%)d 7.20( 87.80%) 66. (0.00696) RY ( 1) C 4 s( 2.41%)p34.51( 83.32%)d 5.91( 14.26%) 0.0000 0.0193 0.1505 0.0334 0.0000 0.0000 -0.0145 0.7839 0.0620 -0.4633 0.0000 0.0000 -0.2533 0.1794 0.2151 67. (0.00492) RY ( 2) C 4 s( 1.28%)p74.15( 94.78%)d 3.08( 3.94%) 0.0000 0.0219 -0.0683 0.0874 0.0000 0.0000 -0.0474 -0.4297 0.0101 -0.8723 0.0000 0.0000 0.1932 -0.0300 -0.0343 68. (0.00129) RY ( 3) C 4 s( 0.00%)p 1.00( 16.29%)d 5.14( 83.71%) 0.0000 0.0000 0.0000 0.0000 -0.0157 0.4033 0.0000 0.0000 0.0000 0.0000 -0.6305 0.6630 0.0000 0.0000 0.0000 69. (0.00057) RY ( 4) C 4 s( 26.28%)p 0.45( 11.77%)d 2.36( 61.95%) 0.0000 0.0014 0.5092 -0.0587 0.0000 0.0000 -0.0170 -0.3339 0.0054 0.0770 0.0000 0.0000 -0.0084 0.4623 0.6369 70. (0.00044) RY ( 5) C 4 s( 0.00%)p 1.00( 71.78%)d 0.39( 28.22%) 0.0000 0.0000 0.0000 0.0000 0.0135 0.8471 0.0000 0.0000 0.0000 0.0000 -0.0168 -0.5309 0.0000 0.0000 0.0000 71. (0.00019) RY ( 6) C 4 s( 57.28%)p 0.04( 2.40%)d 0.70( 40.32%) 0.0000 0.0090 0.7070 -0.2700 0.0000 0.0000 -0.0351 0.1478 -0.0007 -0.0304 0.0000 0.0000 0.4615 -0.1144 -0.4209 72. (0.00007) RY ( 7) C 4 s( 74.41%)p 0.02( 1.73%)d 0.32( 23.86%) 73. (0.00001) RY ( 8) C 4 s( 36.34%)p 0.17( 6.10%)d 1.58( 57.56%) 74. (0.00000) RY ( 9) C 4 s( 2.07%)p 0.04( 0.09%)d47.30( 97.84%) 75. (0.00000) RY (10) C 4 s( 0.00%)p 1.00( 12.02%)d 7.32( 87.98%) 76. (0.00475) RY ( 1) N 5 s( 2.84%)p33.31( 94.75%)d 0.85( 2.41%) 0.0000 0.0087 0.1682 0.0091 0.0000 0.0000 0.0000 0.0000 -0.0345 -0.9728 0.0000 0.0000 0.0000 0.1146 0.1047 77. (0.00196) RY ( 2) N 5 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0351 0.9983 0.0000 0.0000 0.0000 0.0000 0.0457 0.0000 0.0000 78. (0.00049) RY ( 3) N 5 s( 0.00%)p 1.00( 0.85%)d99.99( 99.15%) 0.0000 0.0000 0.0000 0.0000 -0.0095 0.0920 0.0000 0.0000 0.0000 0.0000 0.9953 -0.0278 0.0000 0.0000 0.0000 79. (0.00030) RY ( 4) N 5 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0000 0.0000 -0.0241 0.9518 0.0000 0.0000 0.0000 0.0000 -0.0963 -0.2904 0.0000 0.0000 0.0000 80. (0.00015) RY ( 5) N 5 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0493 -0.0439 0.0000 0.0000 0.0000 0.0000 0.9978 0.0000 0.0000 81. (0.00003) RY ( 6) N 5 s( 57.86%)p 0.01( 0.40%)d 0.72( 41.74%) 82. (0.00001) RY ( 7) N 5 s( 60.68%)p 0.07( 4.35%)d 0.58( 34.96%) 83. (0.00000) RY ( 8) N 5 s( 0.00%)p 1.00( 8.72%)d10.47( 91.28%) 84. (0.00000) RY ( 9) N 5 s( 56.26%)p 0.01( 0.61%)d 0.77( 43.13%) 85. (0.00000) RY (10) N 5 s( 22.39%)p 0.00( 0.09%)d 3.46( 77.52%) 86. (0.00696) RY ( 1) C 6 s( 2.41%)p34.51( 83.32%)d 5.91( 14.26%) 0.0000 0.0193 0.1505 0.0334 0.0000 0.0000 0.0145 -0.7839 0.0620 -0.4633 0.0000 0.0000 0.2533 0.1794 0.2151 87. (0.00492) RY ( 2) C 6 s( 1.28%)p74.15( 94.78%)d 3.08( 3.94%) 0.0000 0.0219 -0.0683 0.0874 0.0000 0.0000 0.0474 0.4297 0.0101 -0.8723 0.0000 0.0000 -0.1932 -0.0300 -0.0343 88. (0.00112) RY ( 3) C 6 s( 0.00%)p 1.00( 10.89%)d 8.18( 89.11%) 0.0000 0.0000 0.0000 0.0000 0.0130 0.3298 0.0000 0.0000 0.0000 0.0000 0.6274 0.7053 0.0000 0.0000 0.0000 89. (0.00057) RY ( 4) C 6 s( 26.28%)p 0.45( 11.77%)d 2.36( 61.95%) 0.0000 0.0014 0.5092 -0.0587 0.0000 0.0000 0.0170 0.3339 0.0054 0.0770 0.0000 0.0000 0.0084 0.4623 0.6369 90. (0.00047) RY ( 5) C 6 s( 0.00%)p 1.00( 77.14%)d 0.30( 22.86%) 0.0000 0.0000 0.0000 0.0000 0.0078 0.8783 0.0000 0.0000 0.0000 0.0000 0.0699 -0.4730 0.0000 0.0000 0.0000 91. (0.00019) RY ( 6) C 6 s( 57.28%)p 0.04( 2.40%)d 0.70( 40.32%) 0.0000 0.0090 0.7070 -0.2700 0.0000 0.0000 0.0351 -0.1478 -0.0007 -0.0304 0.0000 0.0000 -0.4615 -0.1144 -0.4209 92. (0.00007) RY ( 7) C 6 s( 74.41%)p 0.02( 1.73%)d 0.32( 23.86%) 93. (0.00001) RY ( 8) C 6 s( 36.34%)p 0.17( 6.10%)d 1.58( 57.56%) 94. (0.00000) RY ( 9) C 6 s( 2.07%)p 0.04( 0.09%)d47.30( 97.84%) 95. (0.00000) RY (10) C 6 s( 0.00%)p 1.00( 12.02%)d 7.32( 87.98%) 96. (0.00111) RY ( 1) H 7 s(100.00%) -0.0036 1.0000 97. (0.00111) RY ( 1) H 8 s(100.00%) -0.0036 1.0000 98. (0.00095) RY ( 1) H 9 s(100.00%) -0.0020 1.0000 99. (0.00078) RY ( 1) H 10 s(100.00%) -0.0016 1.0000 100. (0.00095) RY ( 1) H 11 s(100.00%) -0.0020 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 =============================================================================== 7. LP ( 1) N 5 -- -- 0.0 0.0 -- -- -- -- 8. BD ( 1) C 1- C 2 120.7 90.0 122.9 90.0 2.2 61.5 270.0 2.2 9. BD ( 1) C 1- C 6 2.3 90.0 0.7 90.0 1.6 -- -- -- 10. BD ( 2) C 1- C 6 2.3 90.0 89.4 0.4 89.4 90.7 179.7 89.3 12. BD ( 1) C 2- C 3 59.3 90.0 61.5 90.0 2.2 122.9 270.0 2.2 13. BD ( 2) C 2- C 3 59.3 90.0 89.4 179.5 89.3 90.0 180.7 89.4 15. BD ( 1) C 3- C 4 2.3 270.0 0.7 270.0 1.6 -- -- -- 17. BD ( 1) C 4- N 5 58.5 270.0 -- -- -- 118.5 90.0 3.0 18. BD ( 2) C 4- N 5 58.5 270.0 89.7 181.1 88.9 90.9 179.8 89.4 20. BD ( 1) N 5- C 6 121.5 270.0 118.5 270.0 3.0 -- -- -- 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 7. LP ( 1) N 5 23. BD*( 1) C 1- C 6 9.34 0.86 0.080 7. LP ( 1) N 5 29. BD*( 1) C 3- C 4 9.34 0.86 0.080 7. LP ( 1) N 5 33. BD*( 1) C 4- H 8 3.43 0.77 0.046 7. LP ( 1) N 5 35. BD*( 1) C 6- H 7 3.43 0.77 0.046 7. LP ( 1) N 5 66. RY ( 1) C 4 3.18 1.27 0.057 7. LP ( 1) N 5 86. RY ( 1) C 6 3.18 1.27 0.057 8. BD ( 1) C 1- C 2 23. BD*( 1) C 1- C 6 1.39 1.17 0.036 8. BD ( 1) C 1- C 2 25. BD*( 1) C 1- H 11 1.06 1.07 0.030 8. BD ( 1) C 1- C 2 26. BD*( 1) C 2- C 3 1.50 1.17 0.037 8. BD ( 1) C 1- C 2 28. BD*( 1) C 2- H 10 0.97 1.07 0.029 8. BD ( 1) C 1- C 2 30. BD*( 1) C 3- H 9 2.06 1.07 0.042 8. BD ( 1) C 1- C 2 35. BD*( 1) C 6- H 7 1.89 1.07 0.040 8. BD ( 1) C 1- C 2 56. RY ( 1) C 3 1.33 1.84 0.044 8. BD ( 1) C 1- C 2 86. RY ( 1) C 6 1.31 1.57 0.041 9. BD ( 1) C 1- C 6 22. BD*( 1) C 1- C 2 1.40 1.17 0.036 9. BD ( 1) C 1- C 6 25. BD*( 1) C 1- H 11 1.05 1.07 0.030 9. BD ( 1) C 1- C 6 28. BD*( 1) C 2- H 10 2.19 1.07 0.043 9. BD ( 1) C 1- C 6 34. BD*( 1) N 5- C 6 0.54 1.15 0.022 9. BD ( 1) C 1- C 6 35. BD*( 1) C 6- H 7 0.87 1.08 0.027 9. BD ( 1) C 1- C 6 46. RY ( 1) C 2 0.97 1.85 0.038 9. BD ( 1) C 1- C 6 47. RY ( 2) C 2 0.88 1.29 0.030 9. BD ( 1) C 1- C 6 76. RY ( 1) N 5 0.61 1.46 0.027 9. BD ( 1) C 1- C 6 77. RY ( 2) N 5 1.09 1.78 0.039 10. BD ( 2) C 1- C 6 27. BD*( 2) C 2- C 3 22.97 0.28 0.072 10. BD ( 2) C 1- C 6 32. BD*( 2) C 4- N 5 17.48 0.27 0.061 10. BD ( 2) C 1- C 6 38. RY ( 3) C 1 0.50 1.98 0.028 10. BD ( 2) C 1- C 6 49. RY ( 4) C 2 1.68 1.00 0.037 10. BD ( 2) C 1- C 6 79. RY ( 4) N 5 1.42 1.15 0.036 11. BD ( 1) C 1- H 11 26. BD*( 1) C 2- C 3 2.87 1.07 0.049 11. BD ( 1) C 1- H 11 34. BD*( 1) N 5- C 6 3.77 1.04 0.056 11. BD ( 1) C 1- H 11 46. RY ( 1) C 2 0.92 1.75 0.036 11. BD ( 1) C 1- H 11 87. RY ( 2) C 6 0.66 1.48 0.028 12. BD ( 1) C 2- C 3 22. BD*( 1) C 1- C 2 1.50 1.17 0.037 12. BD ( 1) C 2- C 3 25. BD*( 1) C 1- H 11 2.06 1.07 0.042 12. BD ( 1) C 2- C 3 28. BD*( 1) C 2- H 10 0.97 1.07 0.029 12. BD ( 1) C 2- C 3 29. BD*( 1) C 3- C 4 1.39 1.17 0.036 12. BD ( 1) C 2- C 3 30. BD*( 1) C 3- H 9 1.06 1.07 0.030 12. BD ( 1) C 2- C 3 33. BD*( 1) C 4- H 8 1.89 1.07 0.040 12. BD ( 1) C 2- C 3 36. RY ( 1) C 1 1.33 1.84 0.044 12. BD ( 1) C 2- C 3 66. RY ( 1) C 4 1.31 1.57 0.041 13. BD ( 2) C 2- C 3 24. BD*( 2) C 1- C 6 17.95 0.28 0.064 13. BD ( 2) C 2- C 3 32. BD*( 2) C 4- N 5 27.89 0.27 0.077 13. BD ( 2) C 2- C 3 38. RY ( 3) C 1 0.95 1.98 0.039 13. BD ( 2) C 2- C 3 59. RY ( 4) C 3 0.69 1.28 0.026 13. BD ( 2) C 2- C 3 70. RY ( 5) C 4 1.99 1.20 0.044 14. BD ( 1) C 2- H 10 23. BD*( 1) C 1- C 6 2.88 1.07 0.049 14. BD ( 1) C 2- H 10 29. BD*( 1) C 3- C 4 2.88 1.07 0.049 14. BD ( 1) C 2- H 10 36. RY ( 1) C 1 0.98 1.74 0.037 14. BD ( 1) C 2- H 10 56. RY ( 1) C 3 0.98 1.74 0.037 15. BD ( 1) C 3- C 4 26. BD*( 1) C 2- C 3 1.40 1.17 0.036 15. BD ( 1) C 3- C 4 28. BD*( 1) C 2- H 10 2.19 1.07 0.043 15. BD ( 1) C 3- C 4 30. BD*( 1) C 3- H 9 1.05 1.07 0.030 15. BD ( 1) C 3- C 4 31. BD*( 1) C 4- N 5 0.54 1.15 0.022 15. BD ( 1) C 3- C 4 33. BD*( 1) C 4- H 8 0.87 1.08 0.027 15. BD ( 1) C 3- C 4 46. RY ( 1) C 2 0.97 1.85 0.038 15. BD ( 1) C 3- C 4 47. RY ( 2) C 2 0.88 1.29 0.030 15. BD ( 1) C 3- C 4 76. RY ( 1) N 5 0.61 1.46 0.027 15. BD ( 1) C 3- C 4 77. RY ( 2) N 5 1.09 1.78 0.039 16. BD ( 1) C 3- H 9 22. BD*( 1) C 1- C 2 2.87 1.07 0.049 16. BD ( 1) C 3- H 9 31. BD*( 1) C 4- N 5 3.77 1.04 0.056 16. BD ( 1) C 3- H 9 46. RY ( 1) C 2 0.92 1.75 0.036 16. BD ( 1) C 3- H 9 67. RY ( 2) C 4 0.66 1.48 0.028 17. BD ( 1) C 4- N 5 29. BD*( 1) C 3- C 4 0.82 1.27 0.029 17. BD ( 1) C 4- N 5 30. BD*( 1) C 3- H 9 1.31 1.17 0.035 17. BD ( 1) C 4- N 5 34. BD*( 1) N 5- C 6 0.51 1.24 0.022 17. BD ( 1) C 4- N 5 35. BD*( 1) C 6- H 7 2.07 1.17 0.044 17. BD ( 1) C 4- N 5 57. RY ( 2) C 3 0.84 1.41 0.031 17. BD ( 1) C 4- N 5 87. RY ( 2) C 6 3.15 1.68 0.065 18. BD ( 2) C 4- N 5 24. BD*( 2) C 1- C 6 26.55 0.32 0.082 18. BD ( 2) C 4- N 5 27. BD*( 2) C 2- C 3 14.03 0.31 0.059 18. BD ( 2) C 4- N 5 59. RY ( 4) C 3 1.33 1.31 0.037 18. BD ( 2) C 4- N 5 88. RY ( 3) C 6 1.70 2.14 0.054 19. BD ( 1) C 4- H 8 26. BD*( 1) C 2- C 3 3.22 1.06 0.052 19. BD ( 1) C 4- H 8 34. BD*( 1) N 5- C 6 3.84 1.04 0.056 19. BD ( 1) C 4- H 8 56. RY ( 1) C 3 0.72 1.73 0.032 19. BD ( 1) C 4- H 8 76. RY ( 1) N 5 1.16 1.35 0.035 20. BD ( 1) N 5- C 6 23. BD*( 1) C 1- C 6 0.82 1.27 0.029 20. BD ( 1) N 5- C 6 25. BD*( 1) C 1- H 11 1.31 1.17 0.035 20. BD ( 1) N 5- C 6 31. BD*( 1) C 4- N 5 0.51 1.24 0.022 20. BD ( 1) N 5- C 6 33. BD*( 1) C 4- H 8 2.07 1.17 0.044 20. BD ( 1) N 5- C 6 37. RY ( 2) C 1 0.84 1.41 0.031 20. BD ( 1) N 5- C 6 67. RY ( 2) C 4 3.15 1.68 0.065 21. BD ( 1) C 6- H 7 22. BD*( 1) C 1- C 2 3.22 1.06 0.052 21. BD ( 1) C 6- H 7 31. BD*( 1) C 4- N 5 3.84 1.04 0.056 21. BD ( 1) C 6- H 7 36. RY ( 1) C 1 0.72 1.73 0.032 21. BD ( 1) C 6- H 7 76. RY ( 1) N 5 1.16 1.35 0.035 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C5H5N) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.20014 2. CR ( 1) C 2 2.00000 -10.21019 3. CR ( 1) C 3 2.00000 -10.20014 4. CR ( 1) C 4 2.00000 -10.22213 5. CR ( 1) N 5 2.00000 -14.32854 6. CR ( 1) C 6 2.00000 -10.22213 7. LP ( 1) N 5 1.92553 -0.29070 23(v),29(v),33(v),35(v) 66(v),86(v) 8. BD ( 1) C 1- C 2 1.98149 -0.59660 30(v),35(v),26(g),23(g) 56(v),86(v),25(g),28(g) 9. BD ( 1) C 1- C 6 1.98739 -0.60155 28(v),22(g),77(v),25(g) 46(v),47(v),35(g),76(v) 34(g) 10. BD ( 2) C 1- C 6 1.63879 -0.25460 27(v),32(v),49(v),79(v) 38(g) 11. BD ( 1) C 1- H 11 1.98305 -0.49589 34(v),26(v),46(v),87(v) 12. BD ( 1) C 2- C 3 1.98149 -0.59660 25(v),33(v),22(g),29(g) 36(v),66(v),30(g),28(g) 13. BD ( 2) C 2- C 3 1.64884 -0.25535 32(v),24(v),70(v),38(v) 59(g) 14. BD ( 1) C 2- H 10 1.98442 -0.49966 23(v),29(v),36(v),56(v) 15. BD ( 1) C 3- C 4 1.98739 -0.60155 28(v),26(g),77(v),30(g) 46(v),47(v),33(g),76(v) 31(g) 16. BD ( 1) C 3- H 9 1.98305 -0.49589 31(v),22(v),46(v),67(v) 17. BD ( 1) C 4- N 5 1.98655 -0.69684 87(v),35(v),30(v),57(v) 29(g),34(g) 18. BD ( 2) C 4- N 5 1.71124 -0.28908 24(v),27(v),88(v),59(v) 19. BD ( 1) C 4- H 8 1.98367 -0.49092 34(v),26(v),76(v),56(v) 20. BD ( 1) N 5- C 6 1.98655 -0.69684 67(v),33(v),25(v),37(v) 23(g),31(g) 21. BD ( 1) C 6- H 7 1.98367 -0.49092 31(v),22(v),76(v),36(v) ------ non-Lewis ---------------------------------- 22. BD*( 1) C 1- C 2 0.01442 0.57234 23. BD*( 1) C 1- C 6 0.02550 0.56897 24. BD*( 2) C 1- C 6 0.30503 0.02783 25. BD*( 1) C 1- H 11 0.01293 0.47182 26. BD*( 1) C 2- C 3 0.01442 0.57234 27. BD*( 2) C 2- C 3 0.31554 0.02564 28. BD*( 1) C 2- H 10 0.01276 0.46898 29. BD*( 1) C 3- C 4 0.02550 0.56897 30. BD*( 1) C 3- H 9 0.01293 0.47182 31. BD*( 1) C 4- N 5 0.01409 0.54429 32. BD*( 2) C 4- N 5 0.37391 0.01294 33. BD*( 1) C 4- H 8 0.02103 0.47643 34. BD*( 1) N 5- C 6 0.01409 0.54429 35. BD*( 1) C 6- H 7 0.02103 0.47643 36. RY ( 1) C 1 0.00401 1.24344 37. RY ( 2) C 1 0.00181 0.71534 38. RY ( 3) C 1 0.00052 1.72915 39. RY ( 4) C 1 0.00030 0.92126 40. RY ( 5) C 1 0.00024 1.03871 41. RY ( 6) C 1 0.00010 2.34828 42. RY ( 7) C 1 0.00003 3.83750 43. RY ( 8) C 1 0.00003 2.51396 44. RY ( 9) C 1 0.00000 2.24253 45. RY (10) C 1 0.00000 1.68314 46. RY ( 1) C 2 0.00484 1.25221 47. RY ( 2) C 2 0.00225 0.69163 48. RY ( 3) C 2 0.00066 1.92656 49. RY ( 4) C 2 0.00023 0.74294 50. RY ( 5) C 2 0.00015 1.01490 51. RY ( 6) C 2 0.00011 2.34612 52. RY ( 7) C 2 0.00004 4.13412 53. RY ( 8) C 2 0.00000 1.65090 54. RY ( 9) C 2 0.00000 2.29041 55. RY (10) C 2 0.00000 2.16617 56. RY ( 1) C 3 0.00401 1.24344 57. RY ( 2) C 3 0.00181 0.71534 58. RY ( 3) C 3 0.00057 1.62499 59. RY ( 4) C 3 0.00028 1.02507 60. RY ( 5) C 3 0.00024 1.03871 61. RY ( 6) C 3 0.00010 2.34828 62. RY ( 7) C 3 0.00003 3.83750 63. RY ( 8) C 3 0.00003 2.51396 64. RY ( 9) C 3 0.00000 2.24253 65. RY (10) C 3 0.00000 1.68314 66. RY ( 1) C 4 0.00696 0.97434 67. RY ( 2) C 4 0.00492 0.98773 68. RY ( 3) C 4 0.00129 1.77353 69. RY ( 4) C 4 0.00057 1.79807 70. RY ( 5) C 4 0.00044 0.94488 71. RY ( 6) C 4 0.00019 1.55863 72. RY ( 7) C 4 0.00007 3.48959 73. RY ( 8) C 4 0.00001 2.59216 74. RY ( 9) C 4 0.00000 2.26049 75. RY (10) C 4 0.00000 1.68391 76. RY ( 1) N 5 0.00475 0.85755 77. RY ( 2) N 5 0.00196 1.17455 78. RY ( 3) N 5 0.00049 1.93050 79. RY ( 4) N 5 0.00030 0.89056 80. RY ( 5) N 5 0.00015 2.53163 81. RY ( 6) N 5 0.00003 1.85954 82. RY ( 7) N 5 0.00001 2.50178 83. RY ( 8) N 5 0.00000 1.80429 84. RY ( 9) N 5 0.00000 3.23337 85. RY (10) N 5 0.00000 2.45994 86. RY ( 1) C 6 0.00696 0.97434 87. RY ( 2) C 6 0.00492 0.98773 88. RY ( 3) C 6 0.00112 1.85423 89. RY ( 4) C 6 0.00057 1.79807 90. RY ( 5) C 6 0.00047 0.86587 91. RY ( 6) C 6 0.00019 1.55863 92. RY ( 7) C 6 0.00007 3.48959 93. RY ( 8) C 6 0.00001 2.59216 94. RY ( 9) C 6 0.00000 2.26049 95. RY (10) C 6 0.00000 1.68391 96. RY ( 1) H 7 0.00111 0.58114 97. RY ( 1) H 8 0.00111 0.58114 98. RY ( 1) H 9 0.00095 0.56675 99. RY ( 1) H 10 0.00078 0.56202 100. RY ( 1) H 11 0.00095 0.56675 ------------------------------- Total Lewis 40.75310 ( 97.0312%) Valence non-Lewis 1.18317 ( 2.8171%) Rydberg non-Lewis 0.06373 ( 0.1517%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 5 1 END BOND S 1 2 D 1 6 S 1 11 D 2 3 S 2 10 S 3 4 S 3 9 D 4 5 S 4 8 S 5 6 S 6 7 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1750307 words of 99957739 available 29 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 29 bonding pattern(s); 2 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 Reference 1: rho*=1.24690, f(w)=0.97579 converged after 49 iterations Reference 2: rho*=1.24690, f(w)=0.97579 converged after 49 iterations Multi-ref( 2): D(W)=0.04609, F(W)=0.00000 converged after**** iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.50000 1.24690 0.08256 0.97579 0.98517 0.98517 2 0.50000 1.24690 0.08256 0.97579 0.98517 0.98517 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 ---- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 2 0 0 0 0 1 2. C 1 0 2 0 0 0 0 0 0 1 0 3. C 0 2 0 1 0 0 0 0 1 0 0 4. C 0 0 1 0 2 0 0 1 0 0 0 5. N 0 0 0 2 1 1 0 0 0 0 0 6. C 2 0 0 0 1 0 1 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 8. H 0 0 0 1 0 0 0 0 0 0 0 9. H 0 0 1 0 0 0 0 0 0 0 0 10. H 0 1 0 0 0 0 0 0 0 0 0 11. H 1 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 37.02 2* 37.02 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- N 5), N 5- C 6 3 3.52 ( C 2- C 3), C 3- C 4, ( C 4- N 5), N 5 4 2.85 ( C 1- C 6), ( C 4- N 5), N 5- C 6, C 4 5 2.85 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 6 6 2.29 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3 7 2.29 ( C 1- C 6), ( C 4- N 5), N 5- C 6, C 1 8 1.35 ( C 2- C 3), C 3- C 4, ( C 4- N 5), C 2 9 0.47 ( C 1- C 6), N 5- C 6, C 1, ( N 5) 10 0.47 ( C 3- C 4), C 4- N 5, C 3, ( N 5) 11 0.47 C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- N 5), N 5- C 6, N 5- C 6, C 1, ( N 5) 12 0.47 C 1- C 2, ( C 1- C 6), ( C 2- C 3), N 5- C 6, C 3, ( N 5) 13 0.43 C 4- N 5, ( C 4- H 8), ( N 5), H 8 14 0.43 N 5- C 6, ( C 6- H 7), ( N 5), H 7 15 0.43 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- H 8), N 5- C 6, ( N 5), H 8 16 0.43 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- N 5), N 5- C 6, N 5- C 6, ( C 6- H 7), ( N 5), H 7 17 0.21 C 1- C 6, ( C 1- H 11), ( N 5- C 6), N 5 18 0.21 C 3- C 4, ( C 3- H 9), ( C 4- N 5), N 5 19 0.21 C 1- C 2, ( C 1- H 11), ( C 2- C 3), C 3- C 4, ( C 4- N 5), N 5 20 0.21 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- H 9), ( C 4- N 5), ( C 4- N 5), N 5- C 6, N 5 21 0.20 C 4- N 5, ( C 4- H 8), ( N 5- C 6), C 6 22 0.20 ( C 4- N 5), N 5- C 6, ( C 6- H 7), C 4 23 0.20 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- H 8), C 6 24 0.20 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- N 5), ( C 4- N 5), N 5- C 6, N 5- C 6, ( C 6- H 7), C 4 25 0.19 C 1- C 2, ( C 1- C 6), ( C 2- H 10), H 10 26 0.19 C 2- C 3, ( C 2- H 10), ( C 3- C 4), H 10 27 0.19 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), ( C 2- H 10), C 3- C 4, ( C 4- N 5), N 5- C 6, H 10 28 0.19 C 1- C 2, ( C 1- C 6), ( C 2- H 10), ( C 4- N 5), N 5- C 6, H 10 29 0.17 C 3- C 4, ( C 3- H 9), ( C 4- N 5), H 9 30 0.17 C 1- C 6, ( C 1- H 11), ( N 5- C 6), H 11 31 0.17 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- H 9), ( C 4- N 5), ( C 4- N 5), N 5- C 6, H 9 32 0.17 C 1- C 2, ( C 1- H 11), ( C 2- C 3), C 3- C 4, ( C 4- N 5), H 11 33 0.17 C 1- C 2, ( C 1- C 6), ( C 2- H 10), C 6 34 0.17 C 2- C 3, ( C 2- H 10), ( C 3- C 4), C 4 35 0.17 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), ( C 2- H 10), C 3- C 4, ( C 4- N 5), N 5- C 6, C 6 36 0.17 C 1- C 2, ( C 1- C 6), ( C 2- H 10), ( C 4- N 5), N 5- C 6, C 4 37 0.16 C 1- C 2, ( C 1- H 11), ( C 2- C 3), C 3 38 0.16 ( C 1- C 2), C 2- C 3, ( C 3- H 9), C 1 39 0.16 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 11), ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 4- N 5), N 5- C 6, C 3 40 0.16 ( C 1- C 6), C 3- C 4, ( C 3- H 9), ( C 4- N 5), N 5- C 6, C 1 41 0.15 ( C 2- C 3), C 3- C 4, ( C 4- H 8), C 2 42 0.15 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 43 0.15 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- N 5), ( C 4- H 8), N 5- C 6, C 2 44 0.15 ( C 2- C 3), C 3- C 4, ( C 4- N 5), N 5- C 6, ( C 6- H 7), C 2 45-76 2.26 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0416 1.4714 0.0000 0.0000 0.0000 1.4655 0.0000 0.0000 0.0000 c --- 1.4130 0.0000 0.0000 0.0000 1.3780 0.0000 0.0000 0.0000 i --- 0.0584 0.0000 0.0000 0.0000 0.0875 0.0000 0.0000 0.0000 2. C t 1.4714 0.0241 1.4714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4130 --- 1.4130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0584 --- 0.0584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.4714 0.0416 1.4655 0.0000 0.0000 0.0000 0.0000 0.9848 c 0.0000 1.4130 --- 1.3780 0.0000 0.0000 0.0000 0.0000 0.7430 i 0.0000 0.0584 --- 0.0875 0.0000 0.0000 0.0000 0.0000 0.2418 4. C t 0.0000 0.0000 1.4655 0.0371 1.4862 0.0000 0.0000 0.9812 0.0000 c 0.0000 0.0000 1.3780 --- 1.1872 0.0000 0.0000 0.7536 0.0000 i 0.0000 0.0000 0.0875 --- 0.2989 0.0000 0.0000 0.2277 0.0000 5. N t 0.0000 0.0000 0.0000 1.4862 1.0075 1.4862 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.1872 --- 1.1872 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2989 --- 0.2989 0.0000 0.0000 0.0000 6. C t 1.4655 0.0000 0.0000 0.0000 1.4862 0.0371 0.9812 0.0000 0.0000 c 1.3780 0.0000 0.0000 0.0000 1.1872 --- 0.7536 0.0000 0.0000 i 0.0875 0.0000 0.0000 0.0000 0.2989 --- 0.2277 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9812 0.0118 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7536 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2277 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.9812 0.0000 0.0000 0.0000 0.0118 0.0000 c 0.0000 0.0000 0.0000 0.7536 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.2277 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.9848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 c 0.0000 0.0000 0.7430 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.2418 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.9859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.9848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 ---- ------ ------ 1. C t 0.0000 0.9848 c 0.0000 0.7430 i 0.0000 0.2418 2. C t 0.9859 0.0000 c 0.7437 0.0000 i 0.2422 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. N t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. H t 0.0075 0.0000 c --- 0.0000 i --- 0.0000 11. H t 0.0000 0.0079 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9217 3.5340 0.3877 2. C 3.9287 3.5696 0.3591 3. C 3.9217 3.5340 0.3877 4. C 3.9329 3.3189 0.6140 5. N 2.9723 2.3745 0.5978 6. C 3.9329 3.3189 0.6140 7. H 0.9812 0.7536 0.2277 8. H 0.9812 0.7536 0.2277 9. H 0.9848 0.7430 0.2418 10. H 0.9859 0.7437 0.2422 11. H 0.9848 0.7430 0.2418 $NRTSTR STR ! Wgt = 37.02% LONE 5 1 END BOND S 1 2 D 1 6 S 1 11 D 2 3 S 2 10 S 3 4 S 3 9 D 4 5 S 4 8 S 5 6 S 6 7 END END STR ! Wgt = 37.02% LONE 5 1 END BOND D 1 2 S 1 6 S 1 11 S 2 3 S 2 10 D 3 4 S 3 9 S 4 5 S 4 8 D 5 6 S 6 7 END END $END Maximum scratch memory used by NBO was 2045026 words (15.60 MB) Maximum scratch memory used by G09NBO was 59181 words (0.45 MB) Read Unf file /scratch/webmo-13362/379095/Gau-30498.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C5H5N pyridine NAtoms= 11 NBasis= 100 NBsUse= 100 ICharg= 0 Multip= 1 NE= 42 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= 11 LenBuf= 4000 N= 11 0 0 0 0 Recovered energy= -248.284972903 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C5H5N1\BESSELMAN\21-May-2019\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C5H5N pyridine\\0,1\C\C,1,1.394577836\C,2,1.394577836,1,118.5281083\C, 3,1.396077696,2,118.4186168,1,0.,0\N,4,1.339204305,3,123.7865588,2,0., 0\C,1,1.396077696,2,118.4186168,3,0.,0\H,6,1.08925398,1,120.3048877,2, 180.,0\H,4,1.08925398,3,120.3048877,2,180.,0\H,3,1.086165992,4,120.299 6437,5,180.,0\H,2,1.086823,1,120.7359458,6,180.,0\H,1,1.086165992,2,12 1.2817396,3,180.,0\\Version=EM64L-G09RevD.01\State=1-A1\HF=-248.284972 9\RMSD=3.705e-09\Dipole=-0.7414495,0.,0.4408699\Quadrupole=-0.0721102, -2.1990452,2.2711554,0.,2.1553569,0.\PG=C02V [C2(H1C1N1),SGV(C4H4)]\\@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 0 minutes 5.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 07:00:56 2019.