Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/506326/Gau-17584.inp" -scrdir="/scratch/webmo-5066/506326/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17585. 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 5-Dec-2015 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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=2/1,7; 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 C 4 B4 3 A3 2 D2 0 N 1 B5 2 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 4 B7 5 A6 6 D5 0 H 3 B8 4 A7 5 D6 0 H 2 B9 3 A8 4 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.39608 B2 1.39458 B3 1.39458 B4 1.39608 B5 1.3392 B6 1.08925 B7 1.08617 B8 1.08682 B9 1.08617 B10 1.08925 A1 118.41862 A2 118.52811 A3 118.41862 A4 123.78656 A5 120.30489 A6 120.29964 A7 120.73595 A8 121.28174 A9 120.30489 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 1.396078 3 6 0 1.226523 0.000000 2.059771 4 6 0 2.395407 0.000000 1.299143 5 6 0 2.282602 0.000000 -0.092370 6 7 0 1.113033 0.000000 -0.744732 7 1 0 3.175525 0.000000 -0.716199 8 1 0 3.374414 0.000000 1.769570 9 1 0 1.270467 0.000000 3.145706 10 1 0 -0.937794 0.000000 1.944073 11 1 0 -0.940410 0.000000 -0.549639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396078 0.000000 3 C 2.397293 1.394578 0.000000 4 C 2.725023 2.397368 1.394578 0.000000 5 C 2.284470 2.725023 2.397293 1.396078 0.000000 6 N 1.339204 2.412863 2.806799 2.412864 1.339205 7 H 3.255288 3.813879 3.391846 2.161061 1.089254 8 H 3.810256 3.395021 2.167407 1.086166 2.158443 9 H 3.392573 2.162241 1.086823 2.162241 3.392573 10 H 2.158443 1.086166 2.167407 3.395021 3.810256 11 H 1.089254 2.161061 3.391846 3.813879 3.255288 6 7 8 9 10 6 N 0.000000 7 H 2.062690 0.000000 8 H 3.381651 2.493713 0.000000 9 H 3.893622 4.306222 2.514029 0.000000 10 H 3.381651 4.898616 4.315738 2.514029 0.000000 11 H 2.062690 4.119304 4.898616 4.306222 2.493713 11 11 H 0.000000 Stoichiometry C5H5N Framework group CS[SG(C5H5N)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721921 -1.142235 0.000000 2 6 0 0.673015 -1.198684 0.000000 3 6 0 1.385759 0.000000 0.000000 4 6 0 0.673015 1.198684 0.000000 5 6 0 -0.721921 1.142235 0.000000 6 7 0 -1.421040 0.000000 0.000000 7 1 0 -1.309135 2.059652 0.000000 8 1 0 1.182643 2.157869 0.000000 9 1 0 2.472582 0.000000 0.000000 10 1 0 1.182643 -2.157869 0.000000 11 1 0 -1.309135 -2.059652 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0355684 5.8040480 2.9587723 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 0.3047524880D+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 0.4173511460D+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 **** 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 76 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 100 basis functions, 188 primitive gaussians, 100 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.8387682145 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 1.24D-03 NBF= 76 24 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 76 24 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=19684770. 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 (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') The electronic state is 1-A'. 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 O O O O O Eigenvalues -- -14.32857 -10.22217 -10.22216 -10.21023 -10.20016 1 1 C 1S 0.00004 -0.70103 0.70283 -0.00053 0.00899 2 2S 0.00036 -0.03496 0.03448 -0.00012 0.00074 3 2PX -0.00011 0.00000 -0.00013 -0.00007 0.00022 4 2PY 0.00015 -0.00044 0.00038 -0.00003 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00017 0.00951 -0.00600 -0.00179 -0.00385 7 3PX 0.00081 0.00319 -0.00003 -0.00043 -0.00145 8 3PY -0.00022 0.00080 0.00184 -0.00071 -0.00073 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00002 0.00646 -0.00643 0.00006 0.00023 11 4YY -0.00025 0.00648 -0.00632 0.00003 0.00006 12 4ZZ -0.00003 0.00673 -0.00695 -0.00003 0.00000 13 4XY 0.00014 0.00016 -0.00022 0.00002 -0.00005 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00871 0.00865 0.02707 -0.70174 17 2S 0.00006 -0.00013 0.00032 0.00080 -0.03519 18 2PX 0.00004 -0.00019 0.00029 -0.00011 0.00005 19 2PY -0.00003 0.00001 -0.00001 -0.00031 -0.00021 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00078 -0.00427 0.00033 0.00664 0.01074 22 3PX 0.00041 0.00267 -0.00060 -0.00008 -0.00077 23 3PY -0.00003 -0.00011 -0.00172 0.00338 0.00174 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00005 0.00035 -0.00042 -0.00058 0.00652 26 4YY -0.00001 0.00026 -0.00025 -0.00060 0.00661 27 4ZZ -0.00001 0.00018 -0.00013 -0.00045 0.00677 28 4XY 0.00006 0.00007 -0.00004 -0.00013 -0.00004 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00001 0.00000 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2S 0.11123 0.15031 93 8 H 1S -0.00001 -0.00058 0.21628 94 2S -0.00038 -0.00111 0.11005 0.15192 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00080 0.21685 96 2S 0.00000 -0.00017 -0.00078 -0.00428 0.10936 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00003 0.00000 -0.00011 -0.00080 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00018 0.00000 0.00003 0.00000 96 97 98 99 100 96 2S 0.14810 97 10 H 1S -0.00078 0.21628 98 2S -0.00428 0.11005 0.15192 99 11 H 1S 0.00000 -0.00001 -0.00038 0.21922 100 2S -0.00017 -0.00058 -0.00111 0.11123 0.15031 Gross orbital populations: 1 1 1 C 1S 1.99173 2 2S 0.71949 3 2PX 0.75973 4 2PY 0.73962 5 2PZ 0.55067 6 3S 0.44309 7 3PX 0.18289 8 3PY 0.15904 9 3PZ 0.38979 10 4XX 0.00516 11 4YY 0.01275 12 4ZZ -0.02561 13 4XY 0.02168 14 4XZ 0.00611 15 4YZ 0.00513 16 2 C 1S 1.99188 17 2S 0.71053 18 2PX 0.76094 19 2PY 0.75483 20 2PZ 0.56799 21 3S 0.51952 22 3PX 0.17301 23 3PY 0.21681 24 3PZ 0.43189 25 4XX 0.00232 26 4YY 0.01084 27 4ZZ -0.02415 28 4XY 0.01263 29 4XZ 0.00435 30 4YZ 0.00298 31 3 C 1S 1.99187 32 2S 0.71612 33 2PX 0.75769 34 2PY 0.76813 35 2PZ 0.54151 36 3S 0.50770 37 3PX 0.23023 38 3PY 0.17449 39 3PZ 0.40678 40 4XX 0.01505 41 4YY -0.00007 42 4ZZ -0.02432 43 4XY 0.01077 44 4XZ 0.00216 45 4YZ 0.00626 46 4 C 1S 1.99188 47 2S 0.71053 48 2PX 0.76094 49 2PY 0.75483 50 2PZ 0.56799 51 3S 0.51952 52 3PX 0.17301 53 3PY 0.21681 54 3PZ 0.43189 55 4XX 0.00232 56 4YY 0.01084 57 4ZZ -0.02415 58 4XY 0.01263 59 4XZ 0.00435 60 4YZ 0.00298 61 5 C 1S 1.99173 62 2S 0.71949 63 2PX 0.75973 64 2PY 0.73962 65 2PZ 0.55067 66 3S 0.44309 67 3PX 0.18289 68 3PY 0.15904 69 3PZ 0.38979 70 4XX 0.00516 71 4YY 0.01275 72 4ZZ -0.02561 73 4XY 0.02168 74 4XZ 0.00611 75 4YZ 0.00513 76 6 N 1S 1.99222 77 2S 0.81197 78 2PX 0.98114 79 2PY 0.78057 80 2PZ 0.65062 81 3S 0.96009 82 3PX 0.56522 83 3PY 0.21012 84 3PZ 0.46225 85 4XX -0.02062 86 4YY 0.00019 87 4ZZ -0.01674 88 4XY 0.01603 89 4XZ 0.00632 90 4YZ 0.00627 91 7 H 1S 0.53540 92 2S 0.32239 93 8 H 1S 0.53138 94 2S 0.33036 95 9 H 1S 0.53219 96 2S 0.32341 97 10 H 1S 0.53138 98 2S 0.33036 99 11 H 1S 0.53540 100 2S 0.32239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.779465 0.501732 -0.029590 -0.040238 -0.073930 0.471631 2 C 0.501732 4.942217 0.543222 -0.028803 -0.040238 -0.028676 3 C -0.029590 0.543222 4.840589 0.543222 -0.029590 -0.046285 4 C -0.040238 -0.028803 0.543222 4.942216 0.501732 -0.028676 5 C -0.073930 -0.040238 -0.029590 0.501732 4.779465 0.471631 6 N 0.471631 -0.028676 -0.046285 -0.028676 0.471631 6.663621 7 H 0.005440 0.000404 0.003762 -0.065519 0.377640 -0.053503 8 H 0.000290 0.005402 -0.044461 0.351350 -0.035856 0.004772 9 H 0.004715 -0.044729 0.364194 -0.044729 0.004715 -0.000137 10 H -0.035856 0.351350 -0.044461 0.005402 0.000290 0.004772 11 H 0.377640 -0.065519 0.003762 0.000404 0.005440 -0.053503 7 8 9 10 11 1 C 0.005440 0.000290 0.004715 -0.035856 0.377640 2 C 0.000404 0.005402 -0.044729 0.351350 -0.065519 3 C 0.003762 -0.044461 0.364194 -0.044461 0.003762 4 C -0.065519 0.351350 -0.044729 0.005402 0.000404 5 C 0.377640 -0.035856 0.004715 0.000290 0.005440 6 N -0.053503 0.004772 -0.000137 0.004772 -0.053503 7 H 0.591980 -0.002086 -0.000174 0.000025 -0.000184 8 H -0.002086 0.588291 -0.005873 -0.000112 0.000025 9 H -0.000174 -0.005873 0.583666 -0.005873 -0.000174 10 H 0.000025 -0.000112 -0.005873 0.588291 -0.002086 11 H -0.000184 0.000025 -0.000174 -0.002086 0.591980 Mulliken charges: 1 1 C 0.038701 2 C -0.136363 3 C -0.104364 4 C -0.136363 5 C 0.038701 6 N -0.405648 7 H 0.142214 8 H 0.138256 9 H 0.144399 10 H 0.138256 11 H 0.142213 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.180914 2 C 0.001893 3 C 0.040034 4 C 0.001893 5 C 0.180914 6 N -0.405648 Electronic spatial extent (au): = 434.0817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1926 Y= 0.0000 Z= 0.0000 Tot= 2.1926 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7219 YY= -29.1226 ZZ= -36.8589 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8208 YY= 4.7786 ZZ= -2.9578 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.8550 YYY= 0.0000 ZZZ= 0.0000 XYY= -1.8183 XXY= 0.0000 XXZ= 0.0000 XZZ= -1.3387 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -277.9336 YYYY= -250.0983 ZZZZ= -36.7390 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -80.2071 XXZZ= -54.3536 YYZZ= -56.1289 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.058387682145D+02 E-N=-9.872458576366D+02 KE= 2.458758415147D+02 Symmetry A' KE= 2.389146854831D+02 Symmetry A" KE= 6.961156031628D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.328571 21.960938 2 O -10.222165 15.881079 3 O -10.222157 15.879862 4 O -10.210235 15.879835 5 O -10.200161 15.879418 6 O -10.200146 15.881063 7 O -0.937817 1.826417 8 O -0.802688 1.702868 9 O -0.759661 1.648800 10 O -0.628145 1.580107 11 O -0.626760 1.558419 12 O -0.527687 1.003597 13 O -0.476639 1.554030 14 O -0.471500 1.307622 15 O -0.428561 1.235774 16 O -0.403520 1.373764 17 O -0.394404 1.071356 18 O -0.363819 1.433819 19 O -0.285884 1.268964 20 O -0.261411 1.140258 21 O -0.252614 1.869931 22 V -0.022497 1.546841 23 V -0.009425 1.388532 24 V 0.092879 0.941578 25 V 0.137590 0.972746 26 V 0.146802 1.792600 27 V 0.154422 1.126658 28 V 0.175194 1.170958 29 V 0.176485 1.217732 30 V 0.241029 1.644983 31 V 0.294759 1.472375 32 V 0.320330 1.645337 33 V 0.320943 1.863531 34 V 0.453771 2.106782 35 V 0.459545 1.392992 36 V 0.515435 2.007310 37 V 0.535709 2.148433 38 V 0.583036 2.049528 39 V 0.586059 2.016460 40 V 0.592719 2.214297 41 V 0.592882 1.971423 42 V 0.596975 2.067893 43 V 0.603013 2.143273 44 V 0.643165 2.969222 45 V 0.655454 2.164179 46 V 0.672763 2.517790 47 V 0.686778 2.247277 48 V 0.822378 2.721836 49 V 0.825566 2.844339 50 V 0.844262 2.585176 51 V 0.850135 2.588048 52 V 0.861152 2.707204 53 V 0.877484 2.138675 54 V 0.919268 2.613721 55 V 0.925947 2.617622 56 V 0.964841 2.460307 57 V 1.037361 2.768144 58 V 1.067265 2.123290 59 V 1.108515 2.321855 60 V 1.158564 2.270715 61 V 1.209808 2.302061 62 V 1.250304 2.407060 63 V 1.369520 2.420774 64 V 1.379061 2.527469 65 V 1.460738 2.549470 66 V 1.475043 2.674052 67 V 1.479338 2.671147 68 V 1.514177 2.688500 69 V 1.524326 2.729843 70 V 1.699315 2.787229 71 V 1.776600 3.054235 72 V 1.811541 3.105622 73 V 1.821358 3.282125 74 V 1.916944 3.417572 75 V 1.964137 3.535857 76 V 2.050975 3.681971 77 V 2.127580 3.328142 78 V 2.131195 3.652206 79 V 2.168921 3.717439 80 V 2.178758 3.382325 81 V 2.191168 3.726521 82 V 2.293109 3.556742 83 V 2.317676 3.583699 84 V 2.381352 3.599115 85 V 2.517804 4.060240 86 V 2.541676 4.061044 87 V 2.642980 4.362096 88 V 2.657218 4.404597 89 V 2.690463 3.977440 90 V 2.711568 4.521208 91 V 2.769465 4.544019 92 V 2.778189 4.633329 93 V 3.042097 5.003411 94 V 3.368563 5.291365 95 V 4.035922 10.275338 96 V 4.096855 10.196281 97 V 4.122190 10.400270 98 V 4.228113 10.045916 99 V 4.316916 10.133344 100 V 4.581973 10.195140 Total kinetic energy from orbitals= 2.458758415147D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C5H5N pyridine Storage needed: 30484 in NPA, 40436 in NBO ( 33553739 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99920 -10.08682 2 C 1 S Val( 2S) 0.93652 -0.17410 3 C 1 S Ryd( 3S) 0.00141 1.09439 4 C 1 S Ryd( 4S) 0.00009 3.87260 5 C 1 px Val( 2p) 1.04747 -0.02695 6 C 1 px Ryd( 3p) 0.00878 0.71972 7 C 1 py Val( 2p) 1.04145 -0.03635 8 C 1 py Ryd( 3p) 0.00726 0.93047 9 C 1 pz Val( 2p) 0.93350 -0.11055 10 C 1 pz Ryd( 3p) 0.00086 0.59602 11 C 1 dxy Ryd( 3d) 0.00131 2.49789 12 C 1 dxz Ryd( 3d) 0.00063 1.94918 13 C 1 dyz Ryd( 3d) 0.00057 1.97798 14 C 1 dx2y2 Ryd( 3d) 0.00128 2.46337 15 C 1 dz2 Ryd( 3d) 0.00038 2.31316 16 C 2 S Cor( 1S) 1.99908 -10.05469 17 C 2 S Val( 2S) 0.97858 -0.18858 18 C 2 S Ryd( 3S) 0.00060 1.11634 19 C 2 S Ryd( 4S) 0.00004 4.06471 20 C 2 px Val( 2p) 1.10573 -0.05644 21 C 2 px Ryd( 3p) 0.00459 0.78357 22 C 2 py Val( 2p) 1.17086 -0.06025 23 C 2 py Ryd( 3p) 0.00406 1.00636 24 C 2 pz Val( 2p) 1.00921 -0.11357 25 C 2 pz Ryd( 3p) 0.00060 0.61251 26 C 2 dxy Ryd( 3d) 0.00074 2.36680 27 C 2 dxz Ryd( 3d) 0.00040 1.90300 28 C 2 dyz Ryd( 3d) 0.00039 1.82335 29 C 2 dx2y2 Ryd( 3d) 0.00074 2.38160 30 C 2 dz2 Ryd( 3d) 0.00043 2.26665 31 C 3 S Cor( 1S) 1.99909 -10.06325 32 C 3 S Val( 2S) 0.96937 -0.18683 33 C 3 S Ryd( 3S) 0.00057 1.16141 34 C 3 S Ryd( 4S) 0.00004 3.99286 35 C 3 px Val( 2p) 1.20062 -0.06796 36 C 3 px Ryd( 3p) 0.00551 1.10081 37 C 3 py Val( 2p) 1.06618 -0.04997 38 C 3 py Ryd( 3p) 0.00441 0.67308 39 C 3 pz Val( 2p) 0.95423 -0.11488 40 C 3 pz Ryd( 3p) 0.00037 0.60613 41 C 3 dxy Ryd( 3d) 0.00062 2.38545 42 C 3 dxz Ryd( 3d) 0.00037 1.78458 43 C 3 dyz Ryd( 3d) 0.00054 1.92852 44 C 3 dx2y2 Ryd( 3d) 0.00092 2.34768 45 C 3 dz2 Ryd( 3d) 0.00043 2.25855 46 C 4 S Cor( 1S) 1.99908 -10.05469 47 C 4 S Val( 2S) 0.97858 -0.18858 48 C 4 S Ryd( 3S) 0.00060 1.11634 49 C 4 S Ryd( 4S) 0.00004 4.06471 50 C 4 px Val( 2p) 1.10573 -0.05644 51 C 4 px Ryd( 3p) 0.00459 0.78357 52 C 4 py Val( 2p) 1.17086 -0.06025 53 C 4 py Ryd( 3p) 0.00406 1.00636 54 C 4 pz Val( 2p) 1.00921 -0.11357 55 C 4 pz Ryd( 3p) 0.00060 0.61251 56 C 4 dxy Ryd( 3d) 0.00074 2.36680 57 C 4 dxz Ryd( 3d) 0.00040 1.90300 58 C 4 dyz Ryd( 3d) 0.00039 1.82335 59 C 4 dx2y2 Ryd( 3d) 0.00074 2.38160 60 C 4 dz2 Ryd( 3d) 0.00043 2.26665 61 C 5 S Cor( 1S) 1.99920 -10.08682 62 C 5 S Val( 2S) 0.93652 -0.17410 63 C 5 S Ryd( 3S) 0.00141 1.09439 64 C 5 S Ryd( 4S) 0.00009 3.87260 65 C 5 px Val( 2p) 1.04747 -0.02695 66 C 5 px Ryd( 3p) 0.00878 0.71972 67 C 5 py Val( 2p) 1.04145 -0.03635 68 C 5 py Ryd( 3p) 0.00726 0.93047 69 C 5 pz Val( 2p) 0.93350 -0.11055 70 C 5 pz Ryd( 3p) 0.00086 0.59602 71 C 5 dxy Ryd( 3d) 0.00131 2.49789 72 C 5 dxz Ryd( 3d) 0.00063 1.94918 73 C 5 dyz Ryd( 3d) 0.00057 1.97798 74 C 5 dx2y2 Ryd( 3d) 0.00128 2.46337 75 C 5 dz2 Ryd( 3d) 0.00038 2.31316 76 N 6 S Cor( 1S) 1.99948 -14.13527 77 N 6 S Val( 2S) 1.37822 -0.50896 78 N 6 S Ryd( 3S) 0.00052 1.71432 79 N 6 S Ryd( 4S) 0.00001 3.92002 80 N 6 px Val( 2p) 1.69055 -0.20783 81 N 6 px Ryd( 3p) 0.00639 0.88960 82 N 6 py Val( 2p) 1.21323 -0.14855 83 N 6 py Ryd( 3p) 0.00376 1.16866 84 N 6 pz Val( 2p) 1.14870 -0.16604 85 N 6 pz Ryd( 3p) 0.00040 0.83522 86 N 6 dxy Ryd( 3d) 0.00320 2.37372 87 N 6 dxz Ryd( 3d) 0.00274 1.75989 88 N 6 dyz Ryd( 3d) 0.00033 1.77698 89 N 6 dx2y2 Ryd( 3d) 0.00247 2.03600 90 N 6 dz2 Ryd( 3d) 0.00215 2.08830 91 H 7 S Val( 1S) 0.77626 0.08855 92 H 7 S Ryd( 2S) 0.00111 0.57159 93 H 8 S Val( 1S) 0.75777 0.08707 94 H 8 S Ryd( 2S) 0.00097 0.55642 95 H 9 S Val( 1S) 0.75801 0.08517 96 H 9 S Ryd( 2S) 0.00081 0.55157 97 H 10 S Val( 1S) 0.75777 0.08707 98 H 10 S Ryd( 2S) 0.00097 0.55642 99 H 11 S Val( 1S) 0.77626 0.08855 100 H 11 S Ryd( 2S) 0.00111 0.57159 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.01928 1.99920 3.95895 0.02257 5.98072 C 2 -0.27606 1.99908 4.26438 0.01260 6.27606 C 3 -0.20326 1.99909 4.19041 0.01375 6.20326 C 4 -0.27606 1.99908 4.26438 0.01260 6.27606 C 5 0.01928 1.99920 3.95895 0.02257 5.98072 N 6 -0.45214 1.99948 5.43071 0.02196 7.45214 H 7 0.22263 0.00000 0.77626 0.00111 0.77737 H 8 0.24126 0.00000 0.75777 0.00097 0.75874 H 9 0.24118 0.00000 0.75801 0.00081 0.75882 H 10 0.24126 0.00000 0.75777 0.00097 0.75874 H 11 0.22263 0.00000 0.77626 0.00111 0.77737 ======================================================================= * Total * 0.00000 11.99514 29.89382 0.11104 42.00000 Natural Population -------------------------------------------------------- Core 11.99514 ( 99.9595% of 12) Valence 29.89382 ( 99.6461% of 30) Natural Minimal Basis 41.88896 ( 99.7356% of 42) Natural Rydberg Basis 0.11104 ( 0.2644% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.94)2p( 3.02)3p( 0.02) C 2 [core]2S( 0.98)2p( 3.29)3p( 0.01) C 3 [core]2S( 0.97)2p( 3.22)3p( 0.01) C 4 [core]2S( 0.98)2p( 3.29)3p( 0.01) C 5 [core]2S( 0.94)2p( 3.02)3p( 0.02) N 6 [core]2S( 1.38)2p( 4.05)3p( 0.01)3d( 0.01) H 7 1S( 0.78) H 8 1S( 0.76) H 9 1S( 0.76) H 10 1S( 0.76) H 11 1S( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 38.91597 3.08403 6 11 0 4 3 3 0.44 2(2) 1.90 38.91597 3.08403 6 11 0 4 3 3 0.44 3(1) 1.80 38.91597 3.08403 6 11 0 4 3 3 0.44 4(2) 1.80 38.91597 3.08403 6 11 0 4 3 3 0.44 5(1) 1.70 39.47575 2.52425 6 12 0 3 2 3 0.44 6(2) 1.70 39.47575 2.52425 6 12 0 3 2 3 0.44 7(1) 1.60 40.74372 1.25628 6 14 0 1 0 3 0.44 8(2) 1.60 40.74372 1.25628 6 14 0 1 0 3 0.44 9(1) 1.50 40.74372 1.25628 6 14 0 1 0 3 0.44 10(2) 1.50 40.74372 1.25628 6 14 0 1 0 3 0.44 11(1) 1.60 40.74372 1.25628 6 14 0 1 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99516 ( 99.960% of 12) Valence Lewis 28.74856 ( 95.829% of 30) ================== ============================ Total Lewis 40.74372 ( 97.009% of 42) ----------------------------------------------------- Valence non-Lewis 1.18884 ( 2.831% of 42) Rydberg non-Lewis 0.06744 ( 0.161% of 42) ================== ============================ Total non-Lewis 1.25628 ( 2.991% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98677) BD ( 1) C 1 - C 2 ( 49.00%) 0.7000* C 1 s( 38.21%)p 1.62( 61.75%)d 0.00( 0.04%) 0.0001 0.6181 -0.0006 0.0019 0.7847 0.0124 -0.0222 -0.0333 0.0000 0.0000 0.0010 0.0000 0.0000 0.0190 -0.0092 ( 51.00%) 0.7141* C 2 s( 34.60%)p 1.89( 65.36%)d 0.00( 0.04%) -0.0001 0.5882 -0.0066 0.0010 -0.8076 -0.0182 0.0101 -0.0297 0.0000 0.0000 -0.0046 0.0000 0.0000 0.0164 -0.0115 2. (1.98646) BD ( 1) C 1 - N 6 ( 40.71%) 0.6381* C 1 s( 31.22%)p 2.20( 68.72%)d 0.00( 0.07%) 0.0000 0.5582 -0.0252 -0.0004 -0.4177 -0.0639 0.7129 0.0180 0.0000 0.0000 -0.0198 0.0000 0.0000 -0.0105 -0.0124 ( 59.29%) 0.7700* N 6 s( 35.41%)p 1.82( 64.40%)d 0.01( 0.20%) -0.0001 0.5950 -0.0086 -0.0002 0.3808 -0.0157 -0.7057 -0.0260 0.0000 0.0000 -0.0359 0.0000 0.0000 -0.0012 -0.0259 3. (1.71132) BD ( 2) C 1 - N 6 ( 41.86%) 0.6470* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0135 0.0000 -0.0033 0.0257 0.0000 0.0000 ( 58.14%) 0.7625* N 6 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0124 0.0000 0.0491 -0.0064 0.0000 0.0000 4. (1.98327) BD ( 1) C 1 - H 11 ( 61.52%) 0.7843* C 1 s( 30.54%)p 2.27( 69.39%)d 0.00( 0.06%) 0.0004 -0.5524 -0.0163 0.0017 0.4536 -0.0004 0.6981 -0.0283 0.0000 0.0000 -0.0201 0.0000 0.0000 0.0095 0.0111 ( 38.48%) 0.6204* H 11 s(100.00%) -1.0000 -0.0035 5. (1.98110) BD ( 1) C 2 - C 3 ( 49.87%) 0.7062* C 2 s( 34.92%)p 1.86( 65.04%)d 0.00( 0.04%) 0.0000 0.5908 -0.0085 0.0009 0.4379 0.0368 0.6762 -0.0020 0.0000 0.0000 0.0134 0.0000 0.0000 -0.0097 -0.0114 ( 50.13%) 0.7080* C 3 s( 35.01%)p 1.86( 64.95%)d 0.00( 0.04%) 0.0000 0.5916 -0.0078 0.0009 -0.3864 0.0207 -0.7063 -0.0300 0.0000 0.0000 0.0154 0.0000 0.0000 -0.0061 -0.0113 6. (1.64885) BD ( 2) C 2 - C 3 ( 52.07%) 0.7216* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0136 0.0000 -0.0025 0.0206 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0119 0.0000 -0.0193 -0.0104 0.0000 0.0000 7. (1.98238) BD ( 1) C 2 - H 10 ( 62.18%) 0.7886* C 2 s( 30.45%)p 2.28( 69.50%)d 0.00( 0.05%) 0.0003 -0.5517 -0.0112 0.0019 -0.3922 0.0075 0.7355 -0.0126 0.0000 0.0000 0.0154 0.0000 0.0000 0.0107 0.0121 ( 37.82%) 0.6150* H 10 s(100.00%) -1.0000 -0.0019 8. (1.98110) BD ( 1) C 3 - C 4 ( 50.13%) 0.7080* C 3 s( 35.01%)p 1.86( 64.95%)d 0.00( 0.04%) 0.0000 0.5916 -0.0078 0.0009 -0.3864 0.0207 0.7063 0.0300 0.0000 0.0000 -0.0154 0.0000 0.0000 -0.0061 -0.0113 ( 49.87%) 0.7062* C 4 s( 34.92%)p 1.86( 65.04%)d 0.00( 0.04%) 0.0000 0.5908 -0.0085 0.0009 0.4379 0.0368 -0.6762 0.0020 0.0000 0.0000 -0.0134 0.0000 0.0000 -0.0097 -0.0114 9. (1.98383) BD ( 1) C 3 - H 9 ( 62.19%) 0.7886* C 3 s( 29.95%)p 2.34( 70.00%)d 0.00( 0.05%) -0.0003 0.5471 0.0123 -0.0014 0.8365 -0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0195 -0.0121 ( 37.81%) 0.6149* H 9 s(100.00%) 1.0000 0.0015 10. (1.98677) BD ( 1) C 4 - C 5 ( 51.00%) 0.7141* C 4 s( 34.60%)p 1.89( 65.36%)d 0.00( 0.04%) -0.0001 0.5882 -0.0066 0.0010 -0.8076 -0.0182 -0.0101 0.0297 0.0000 0.0000 0.0046 0.0000 0.0000 0.0164 -0.0115 ( 49.00%) 0.7000* C 5 s( 38.21%)p 1.62( 61.75%)d 0.00( 0.04%) 0.0001 0.6181 -0.0006 0.0019 0.7847 0.0124 0.0222 0.0333 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0190 -0.0092 11. (1.63880) BD ( 2) C 4 - C 5 ( 52.84%) 0.7269* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0162 0.0000 -0.0162 -0.0124 0.0000 0.0000 ( 47.16%) 0.6867* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0196 0.0000 0.0200 -0.0083 0.0000 0.0000 12. (1.98238) BD ( 1) C 4 - H 8 ( 62.18%) 0.7886* C 4 s( 30.45%)p 2.28( 69.50%)d 0.00( 0.05%) -0.0003 0.5517 0.0112 -0.0019 0.3922 -0.0075 0.7355 -0.0126 0.0000 0.0000 0.0154 0.0000 0.0000 -0.0107 -0.0121 ( 37.82%) 0.6150* H 8 s(100.00%) 1.0000 0.0019 13. (1.98646) BD ( 1) C 5 - N 6 ( 40.71%) 0.6381* C 5 s( 31.22%)p 2.20( 68.72%)d 0.00( 0.07%) 0.0000 0.5582 -0.0252 -0.0004 -0.4177 -0.0639 -0.7129 -0.0180 0.0000 0.0000 0.0198 0.0000 0.0000 -0.0105 -0.0124 ( 59.29%) 0.7700* N 6 s( 35.41%)p 1.82( 64.40%)d 0.01( 0.20%) -0.0001 0.5950 -0.0086 -0.0002 0.3808 -0.0157 0.7057 0.0260 0.0000 0.0000 0.0359 0.0000 0.0000 -0.0012 -0.0259 14. (1.98327) BD ( 1) C 5 - H 7 ( 61.52%) 0.7843* C 5 s( 30.54%)p 2.27( 69.39%)d 0.00( 0.06%) -0.0004 0.5524 0.0163 -0.0017 -0.4536 0.0004 0.6981 -0.0283 0.0000 0.0000 -0.0201 0.0000 0.0000 -0.0095 -0.0111 ( 38.48%) 0.6204* H 7 s(100.00%) 1.0000 0.0035 15. (1.99921) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0003 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99908) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99910) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99908) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99921) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0003 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99948) CR ( 1) N 6 s(100.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.92579) LP ( 1) N 6 s( 29.12%)p 2.43( 70.72%)d 0.01( 0.15%) -0.0002 0.5395 0.0108 0.0004 -0.8405 0.0266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0352 0.0177 22. (0.00719) RY*( 1) C 1 s( 2.25%)p39.36( 88.75%)d 3.99( 9.00%) 0.0000 0.0211 0.1463 -0.0265 -0.0609 0.5583 0.0197 -0.7561 0.0000 0.0000 -0.2188 0.0000 0.0000 0.2012 0.0405 23. (0.00515) RY*( 2) C 1 s( 1.69%)p54.95( 92.85%)d 3.23( 5.46%) 0.0000 -0.0189 0.1010 0.0796 0.0026 -0.8225 -0.0432 -0.5001 0.0000 0.0000 -0.1792 0.0000 0.0000 0.1424 0.0470 24. (0.00126) RY*( 3) C 1 s( 0.00%)p 1.00( 17.66%)d 4.66( 82.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 0.4201 0.0000 -0.6739 0.6077 0.0000 0.0000 25. (0.00058) RY*( 4) C 1 s( 30.87%)p 0.30( 9.38%)d 1.94( 59.74%) 0.0000 0.0021 0.5537 0.0459 -0.0061 0.0097 0.0212 0.3054 0.0000 0.0000 0.0548 0.0000 0.0000 0.7693 0.0507 26. (0.00043) RY*( 5) C 1 s( 0.00%)p 1.00( 70.16%)d 0.43( 29.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0124 0.8375 0.0000 0.5456 0.0263 0.0000 0.0000 27. (0.00027) RY*( 6) C 1 s( 55.23%)p 0.02( 1.27%)d 0.79( 43.51%) 0.0000 0.0066 0.7361 0.1021 0.0050 -0.0039 0.0310 -0.1081 0.0000 0.0000 0.3804 0.0000 0.0000 -0.5279 0.1080 28. (0.00010) RY*( 7) C 1 s( 49.80%)p 0.06( 2.74%)d 0.95( 47.46%) 29. (0.00002) RY*( 8) C 1 s( 33.23%)p 0.15( 5.06%)d 1.86( 61.71%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 12.24%)d 7.17( 87.76%) 31. (0.00000) RY*(10) C 1 s( 26.95%)p 0.00( 0.10%)d 2.71( 72.95%) 32. (0.00419) RY*( 1) C 2 s( 0.54%)p99.99( 91.56%)d14.69( 7.90%) 0.0000 -0.0108 0.0725 0.0035 0.0043 0.6503 -0.0310 -0.7012 0.0000 0.0000 0.2129 0.0000 0.0000 0.1808 0.0311 33. (0.00226) RY*( 2) C 2 s( 0.19%)p99.99( 98.46%)d 6.98( 1.35%) 0.0000 0.0029 0.0339 0.0279 -0.0376 0.7302 -0.0126 0.6707 0.0000 0.0000 -0.0935 0.0000 0.0000 0.0686 0.0070 34. (0.00057) RY*( 3) C 2 s( 0.00%)p 1.00( 23.13%)d 3.32( 76.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.4809 0.0000 0.6781 0.5558 0.0000 0.0000 35. (0.00032) RY*( 4) C 2 s( 98.75%)p 0.01( 0.84%)d 0.00( 0.41%) 0.0000 0.0048 0.9851 0.1308 -0.0049 -0.0811 0.0156 0.0390 0.0000 0.0000 0.0406 0.0000 0.0000 -0.0074 0.0489 36. (0.00028) RY*( 5) C 2 s( 0.00%)p 1.00( 64.28%)d 0.56( 35.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0087 0.8017 0.0000 -0.5967 0.0343 0.0000 0.0000 37. (0.00009) RY*( 6) C 2 s( 0.16%)p 8.57( 1.36%)d99.99( 98.48%) 38. (0.00004) RY*( 7) C 2 s( 58.14%)p 0.00( 0.03%)d 0.72( 41.82%) 39. (0.00005) RY*( 8) C 2 s( 0.47%)p16.36( 7.62%)d99.99( 91.91%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 12.63%)d 6.92( 87.37%) 41. (0.00001) RY*(10) C 2 s( 41.78%)p 0.01( 0.23%)d 1.39( 57.99%) 42. (0.00501) RY*( 1) C 3 s( 0.54%)p99.99( 91.44%)d14.96( 8.02%) 0.0000 -0.0128 0.0717 0.0070 0.0334 0.9557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2807 0.0375 43. (0.00276) RY*( 2) C 3 s( 0.00%)p 1.00( 98.67%)d 0.01( 1.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0396 0.9925 0.0000 0.0000 0.1152 0.0000 0.0000 0.0000 0.0000 44. (0.00064) RY*( 3) C 3 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 -0.0414 0.0000 0.0174 0.9989 0.0000 0.0000 45. (0.00024) RY*( 4) C 3 s( 98.34%)p 0.00( 0.24%)d 0.01( 1.42%) 0.0000 0.0038 0.9791 0.1572 -0.0192 -0.0453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1050 0.0563 46. (0.00023) RY*( 5) C 3 s( 0.00%)p 1.00( 84.39%)d 0.18( 15.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0038 0.9186 0.0000 -0.3925 0.0449 0.0000 0.0000 47. (0.00009) RY*( 6) C 3 s( 0.00%)p 1.00( 1.38%)d71.69( 98.62%) 48. (0.00005) RY*( 7) C 3 s( 65.99%)p 0.00( 0.01%)d 0.52( 34.01%) 49. (0.00002) RY*( 8) C 3 s( 0.84%)p 9.83( 8.27%)d99.99( 90.89%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 15.48%)d 5.46( 84.52%) 51. (0.00001) RY*(10) C 3 s( 34.34%)p 0.00( 0.09%)d 1.91( 65.57%) 52. (0.00419) RY*( 1) C 4 s( 0.54%)p99.99( 91.56%)d14.69( 7.90%) 0.0000 -0.0108 0.0725 0.0035 0.0043 0.6503 0.0310 0.7012 0.0000 0.0000 -0.2129 0.0000 0.0000 0.1808 0.0311 53. (0.00226) RY*( 2) C 4 s( 0.19%)p99.99( 98.46%)d 6.98( 1.35%) 0.0000 0.0029 0.0339 0.0279 -0.0376 0.7302 0.0126 -0.6707 0.0000 0.0000 0.0935 0.0000 0.0000 0.0686 0.0070 54. (0.00052) RY*( 3) C 4 s( 0.00%)p 1.00( 15.80%)d 5.33( 84.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0115 0.3973 0.0000 0.7347 -0.5497 0.0000 0.0000 55. (0.00032) RY*( 4) C 4 s( 98.75%)p 0.01( 0.84%)d 0.00( 0.41%) 0.0000 0.0048 0.9851 0.1308 -0.0049 -0.0811 -0.0156 -0.0390 0.0000 0.0000 -0.0406 0.0000 0.0000 -0.0074 0.0489 56. (0.00030) RY*( 5) C 4 s( 0.00%)p 1.00( 71.61%)d 0.40( 28.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0041 0.8462 0.0000 -0.5251 -0.0902 0.0000 0.0000 57. (0.00009) RY*( 6) C 4 s( 0.16%)p 8.57( 1.36%)d99.99( 98.48%) 58. (0.00004) RY*( 7) C 4 s( 58.14%)p 0.00( 0.03%)d 0.72( 41.82%) 59. (0.00005) RY*( 8) C 4 s( 0.47%)p16.36( 7.62%)d99.99( 91.91%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 12.63%)d 6.92( 87.37%) 61. (0.00001) RY*(10) C 4 s( 41.78%)p 0.01( 0.23%)d 1.39( 57.99%) 62. (0.00719) RY*( 1) C 5 s( 2.25%)p39.36( 88.75%)d 3.99( 9.00%) 0.0000 0.0211 0.1463 -0.0265 -0.0609 0.5583 -0.0197 0.7561 0.0000 0.0000 0.2188 0.0000 0.0000 0.2012 0.0405 63. (0.00515) RY*( 2) C 5 s( 1.69%)p54.95( 92.85%)d 3.23( 5.46%) 0.0000 -0.0189 0.1010 0.0796 0.0026 -0.8225 0.0432 0.5001 0.0000 0.0000 0.1792 0.0000 0.0000 0.1424 0.0470 64. (0.00109) RY*( 3) C 5 s( 0.00%)p 1.00( 12.39%)d 7.07( 87.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0162 -0.3516 0.0000 0.7149 0.6042 0.0000 0.0000 65. (0.00058) RY*( 4) C 5 s( 30.87%)p 0.30( 9.38%)d 1.94( 59.74%) 0.0000 0.0021 0.5537 0.0459 -0.0061 0.0097 -0.0212 -0.3054 0.0000 0.0000 -0.0548 0.0000 0.0000 0.7693 0.0507 66. (0.00046) RY*( 5) C 5 s( 0.00%)p 1.00( 75.42%)d 0.33( 24.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0066 0.8684 0.0000 0.4902 -0.0745 0.0000 0.0000 67. (0.00027) RY*( 6) C 5 s( 55.23%)p 0.02( 1.27%)d 0.79( 43.51%) 0.0000 0.0066 0.7361 0.1021 0.0050 -0.0039 -0.0310 0.1081 0.0000 0.0000 -0.3804 0.0000 0.0000 -0.5279 0.1080 68. (0.00010) RY*( 7) C 5 s( 49.80%)p 0.06( 2.74%)d 0.95( 47.46%) 69. (0.00002) RY*( 8) C 5 s( 33.23%)p 0.15( 5.06%)d 1.86( 61.71%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 12.24%)d 7.17( 87.76%) 71. (0.00000) RY*(10) C 5 s( 26.95%)p 0.00( 0.10%)d 2.71( 72.95%) 72. (0.00475) RY*( 1) N 6 s( 2.12%)p45.51( 96.65%)d 0.58( 1.22%) 0.0000 0.0080 0.1455 0.0003 0.0351 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0975 0.0522 73. (0.00222) RY*( 2) N 6 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0388 0.9985 0.0000 0.0000 0.0398 0.0000 0.0000 0.0000 0.0000 74. (0.00038) RY*( 3) N 6 s( 0.00%)p 1.00( 3.35%)d28.82( 96.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0112 -0.1828 0.0000 -0.0537 0.9816 0.0000 0.0000 75. (0.00030) RY*( 4) N 6 s( 0.00%)p 1.00( 88.65%)d 0.13( 11.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0242 0.9412 0.0000 0.2778 0.1907 0.0000 0.0000 76. (0.00017) RY*( 5) N 6 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0492 -0.0417 0.0000 0.0000 0.9979 0.0000 0.0000 0.0000 0.0000 77. (0.00007) RY*( 6) N 6 s( 58.57%)p 0.01( 0.60%)d 0.70( 40.83%) 78. (0.00003) RY*( 7) N 6 s( 13.28%)p 0.18( 2.38%)d 6.35( 84.35%) 79. (0.00000) RY*( 8) N 6 s( 83.57%)p 0.00( 0.04%)d 0.20( 16.39%) 80. (0.00000) RY*( 9) N 6 s( 0.00%)p 1.00( 8.25%)d11.13( 91.75%) 81. (0.00001) RY*(10) N 6 s( 42.53%)p 0.01( 0.55%)d 1.34( 56.92%) 82. (0.00112) RY*( 1) H 7 s(100.00%) -0.0035 1.0000 83. (0.00098) RY*( 1) H 8 s(100.00%) -0.0019 1.0000 84. (0.00081) RY*( 1) H 9 s(100.00%) -0.0015 1.0000 85. (0.00098) RY*( 1) H 10 s(100.00%) -0.0019 1.0000 86. (0.00112) RY*( 1) H 11 s(100.00%) -0.0035 1.0000 87. (0.02612) BD*( 1) C 1 - C 2 ( 51.00%) 0.7141* C 1 s( 38.21%)p 1.62( 61.75%)d 0.00( 0.04%) 0.0001 0.6181 -0.0006 0.0019 0.7847 0.0124 -0.0222 -0.0333 0.0000 0.0000 0.0010 0.0000 0.0000 0.0190 -0.0092 ( 49.00%) -0.7000* C 2 s( 34.60%)p 1.89( 65.36%)d 0.00( 0.04%) -0.0001 0.5882 -0.0066 0.0010 -0.8076 -0.0182 0.0101 -0.0297 0.0000 0.0000 -0.0046 0.0000 0.0000 0.0164 -0.0115 88. (0.01487) BD*( 1) C 1 - N 6 ( 59.29%) 0.7700* C 1 s( 31.22%)p 2.20( 68.72%)d 0.00( 0.07%) 0.0000 0.5582 -0.0252 -0.0004 -0.4177 -0.0639 0.7129 0.0180 0.0000 0.0000 -0.0198 0.0000 0.0000 -0.0105 -0.0124 ( 40.71%) -0.6381* N 6 s( 35.41%)p 1.82( 64.40%)d 0.01( 0.20%) -0.0001 0.5950 -0.0086 -0.0002 0.3808 -0.0157 -0.7057 -0.0260 0.0000 0.0000 -0.0359 0.0000 0.0000 -0.0012 -0.0259 89. (0.37404) BD*( 2) C 1 - N 6 ( 58.14%) 0.7625* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0135 0.0000 -0.0033 0.0257 0.0000 0.0000 ( 41.86%) -0.6470* N 6 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0124 0.0000 0.0491 -0.0064 0.0000 0.0000 90. (0.02111) BD*( 1) C 1 - H 11 ( 38.48%) 0.6204* C 1 s( 30.54%)p 2.27( 69.39%)d 0.00( 0.06%) -0.0004 0.5524 0.0163 -0.0017 -0.4536 0.0004 -0.6981 0.0283 0.0000 0.0000 0.0201 0.0000 0.0000 -0.0095 -0.0111 ( 61.52%) -0.7843* H 11 s(100.00%) 1.0000 0.0035 91. (0.01559) BD*( 1) C 2 - C 3 ( 50.13%) 0.7080* C 2 s( 34.92%)p 1.86( 65.04%)d 0.00( 0.04%) 0.0000 0.5908 -0.0085 0.0009 0.4379 0.0368 0.6762 -0.0020 0.0000 0.0000 0.0134 0.0000 0.0000 -0.0097 -0.0114 ( 49.87%) -0.7062* C 3 s( 35.01%)p 1.86( 64.95%)d 0.00( 0.04%) 0.0000 0.5916 -0.0078 0.0009 -0.3864 0.0207 -0.7063 -0.0300 0.0000 0.0000 0.0154 0.0000 0.0000 -0.0061 -0.0113 92. (0.31554) BD*( 2) C 2 - C 3 ( 47.93%) 0.6923* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0136 0.0000 0.0025 -0.0206 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 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0119 0.0000 0.0193 0.0104 0.0000 0.0000 93. (0.01301) BD*( 1) C 2 - H 10 ( 37.82%) 0.6150* C 2 s( 30.45%)p 2.28( 69.50%)d 0.00( 0.05%) -0.0003 0.5517 0.0112 -0.0019 0.3922 -0.0075 -0.7355 0.0126 0.0000 0.0000 -0.0154 0.0000 0.0000 -0.0107 -0.0121 ( 62.18%) -0.7886* H 10 s(100.00%) 1.0000 0.0019 94. (0.01559) BD*( 1) C 3 - C 4 ( 49.87%) 0.7062* C 3 s( 35.01%)p 1.86( 64.95%)d 0.00( 0.04%) 0.0000 -0.5916 0.0078 -0.0009 0.3864 -0.0207 -0.7063 -0.0300 0.0000 0.0000 0.0154 0.0000 0.0000 0.0061 0.0113 ( 50.13%) -0.7080* C 4 s( 34.92%)p 1.86( 65.04%)d 0.00( 0.04%) 0.0000 -0.5908 0.0085 -0.0009 -0.4379 -0.0368 0.6762 -0.0020 0.0000 0.0000 0.0134 0.0000 0.0000 0.0097 0.0114 95. (0.01287) BD*( 1) C 3 - H 9 ( 37.81%) 0.6149* C 3 s( 29.95%)p 2.34( 70.00%)d 0.00( 0.05%) 0.0003 -0.5471 -0.0123 0.0014 -0.8365 0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0195 0.0121 ( 62.19%) -0.7886* H 9 s(100.00%) -1.0000 -0.0015 96. (0.02612) BD*( 1) C 4 - C 5 ( 49.00%) 0.7000* C 4 s( 34.60%)p 1.89( 65.36%)d 0.00( 0.04%) 0.0001 -0.5882 0.0066 -0.0010 0.8076 0.0182 0.0101 -0.0297 0.0000 0.0000 -0.0046 0.0000 0.0000 -0.0164 0.0115 ( 51.00%) -0.7141* C 5 s( 38.21%)p 1.62( 61.75%)d 0.00( 0.04%) -0.0001 -0.6181 0.0006 -0.0019 -0.7847 -0.0124 -0.0222 -0.0333 0.0000 0.0000 0.0010 0.0000 0.0000 -0.0190 0.0092 97. (0.30499) BD*( 2) C 4 - C 5 ( 47.16%) 0.6867* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0162 0.0000 0.0162 0.0124 0.0000 0.0000 ( 52.84%) -0.7269* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0196 0.0000 -0.0200 0.0083 0.0000 0.0000 98. (0.01301) BD*( 1) C 4 - H 8 ( 37.82%) 0.6150* C 4 s( 30.45%)p 2.28( 69.50%)d 0.00( 0.05%) 0.0003 -0.5517 -0.0112 0.0019 -0.3922 0.0075 -0.7355 0.0126 0.0000 0.0000 -0.0154 0.0000 0.0000 0.0107 0.0121 ( 62.18%) -0.7886* H 8 s(100.00%) -1.0000 -0.0019 99. (0.01487) BD*( 1) C 5 - N 6 ( 59.29%) 0.7700* C 5 s( 31.22%)p 2.20( 68.72%)d 0.00( 0.07%) 0.0000 0.5582 -0.0252 -0.0004 -0.4177 -0.0639 -0.7129 -0.0180 0.0000 0.0000 0.0198 0.0000 0.0000 -0.0105 -0.0124 ( 40.71%) -0.6381* N 6 s( 35.41%)p 1.82( 64.40%)d 0.01( 0.20%) -0.0001 0.5950 -0.0086 -0.0002 0.3808 -0.0157 0.7057 0.0260 0.0000 0.0000 0.0359 0.0000 0.0000 -0.0012 -0.0259 100. (0.02111) BD*( 1) C 5 - H 7 ( 38.48%) 0.6204* C 5 s( 30.54%)p 2.27( 69.39%)d 0.00( 0.06%) 0.0004 -0.5524 -0.0163 0.0017 0.4536 -0.0004 -0.6981 0.0283 0.0000 0.0000 0.0201 0.0000 0.0000 0.0095 0.0111 ( 61.52%) -0.7843* H 7 s(100.00%) -1.0000 -0.0035 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 357.7 90.0 356.0 1.7 90.0 181.4 3.7 2. BD ( 1) C 1 - N 6 90.0 121.5 90.0 123.4 1.9 90.0 296.5 4.9 3. BD ( 2) C 1 - N 6 90.0 121.5 0.0 0.0 90.0 0.0 0.0 90.0 4. BD ( 1) C 1 - H 11 90.0 237.4 90.0 235.9 1.5 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 59.3 90.0 54.9 4.4 90.0 243.6 4.3 6. BD ( 2) C 2 - C 3 90.0 59.3 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 120.7 90.0 116.4 4.3 90.0 305.1 4.4 10. BD ( 1) C 4 - C 5 90.0 182.3 90.0 178.6 3.7 90.0 4.0 1.7 11. BD ( 2) C 4 - C 5 90.0 182.3 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - N 6 90.0 238.5 90.0 236.6 1.9 90.0 63.5 4.9 14. BD ( 1) C 5 - H 7 90.0 122.6 90.0 124.1 1.5 -- -- -- 21. LP ( 1) N 6 -- -- 90.0 180.0 -- -- -- -- 89. BD*( 2) C 1 - N 6 90.0 121.5 0.0 0.0 90.0 0.0 0.0 90.0 92. BD*( 2) C 2 - C 3 90.0 59.3 0.0 0.0 90.0 0.0 0.0 90.0 97. BD*( 2) C 4 - C 5 90.0 182.3 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 42. RY*( 1) C 3 0.71 1.96 0.033 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.41 1.39 0.040 1. BD ( 1) C 1 - C 2 / 73. RY*( 2) N 6 1.38 1.85 0.045 1. BD ( 1) C 1 - C 2 / 88. BD*( 1) C 1 - N 6 1.02 1.25 0.032 1. BD ( 1) C 1 - C 2 / 90. BD*( 1) C 1 - H 11 1.07 1.18 0.032 1. BD ( 1) C 1 - C 2 / 91. BD*( 1) C 2 - C 3 2.29 1.28 0.048 1. BD ( 1) C 1 - C 2 / 93. BD*( 1) C 2 - H 10 1.18 1.17 0.033 1. BD ( 1) C 1 - C 2 / 95. BD*( 1) C 3 - H 9 2.65 1.17 0.050 2. BD ( 1) C 1 - N 6 / 33. RY*( 2) C 2 1.30 1.53 0.040 2. BD ( 1) C 1 - N 6 / 63. RY*( 2) C 5 3.07 1.86 0.067 2. BD ( 1) C 1 - N 6 / 87. BD*( 1) C 1 - C 2 1.39 1.38 0.039 2. BD ( 1) C 1 - N 6 / 93. BD*( 1) C 2 - H 10 1.58 1.28 0.040 2. BD ( 1) C 1 - N 6 / 99. BD*( 1) C 5 - N 6 0.99 1.35 0.033 2. BD ( 1) C 1 - N 6 /100. BD*( 1) C 5 - H 7 2.36 1.29 0.049 3. BD ( 2) C 1 - N 6 / 36. RY*( 5) C 2 1.14 1.34 0.038 3. BD ( 2) C 1 - N 6 / 64. RY*( 3) C 5 1.53 2.21 0.056 3. BD ( 2) C 1 - N 6 / 92. BD*( 2) C 2 - C 3 13.87 0.31 0.059 3. BD ( 2) C 1 - N 6 / 97. BD*( 2) C 4 - C 5 26.37 0.32 0.082 4. BD ( 1) C 1 - H 11 / 32. RY*( 1) C 2 0.96 1.77 0.037 4. BD ( 1) C 1 - H 11 / 72. RY*( 1) N 6 1.23 1.38 0.037 4. BD ( 1) C 1 - H 11 / 91. BD*( 1) C 2 - C 3 3.67 1.09 0.057 4. BD ( 1) C 1 - H 11 / 99. BD*( 1) C 5 - N 6 4.59 1.06 0.062 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 1.68 1.55 0.046 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 1.20 1.95 0.043 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 0.76 1.42 0.029 5. BD ( 1) C 2 - C 3 / 87. BD*( 1) C 1 - C 2 2.15 1.27 0.047 5. BD ( 1) C 2 - C 3 / 90. BD*( 1) C 1 - H 11 2.28 1.18 0.046 5. BD ( 1) C 2 - C 3 / 93. BD*( 1) C 2 - H 10 1.18 1.17 0.033 5. BD ( 1) C 2 - C 3 / 94. BD*( 1) C 3 - C 4 2.39 1.27 0.049 5. BD ( 1) C 2 - C 3 / 95. BD*( 1) C 3 - H 9 1.08 1.17 0.032 5. BD ( 1) C 2 - C 3 / 98. BD*( 1) C 4 - H 8 2.50 1.17 0.048 6. BD ( 2) C 2 - C 3 / 26. RY*( 5) C 1 1.60 1.23 0.044 6. BD ( 2) C 2 - C 3 / 36. RY*( 5) C 2 0.58 1.30 0.027 6. BD ( 2) C 2 - C 3 / 54. RY*( 3) C 4 0.80 1.97 0.039 6. BD ( 2) C 2 - C 3 / 89. BD*( 2) C 1 - N 6 27.71 0.27 0.077 6. BD ( 2) C 2 - C 3 / 97. BD*( 2) C 4 - C 5 17.57 0.28 0.064 7. BD ( 1) C 2 - H 10 / 23. RY*( 2) C 1 1.02 1.57 0.036 7. BD ( 1) C 2 - H 10 / 42. RY*( 1) C 3 1.12 1.79 0.040 7. BD ( 1) C 2 - H 10 / 87. BD*( 1) C 1 - C 2 0.77 1.10 0.026 7. BD ( 1) C 2 - H 10 / 88. BD*( 1) C 1 - N 6 4.33 1.07 0.061 7. BD ( 1) C 2 - H 10 / 91. BD*( 1) C 2 - C 3 0.86 1.10 0.027 7. BD ( 1) C 2 - H 10 / 94. BD*( 1) C 3 - C 4 3.30 1.10 0.054 8. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 1.20 1.95 0.043 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 0.76 1.42 0.029 8. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 5 1.68 1.55 0.046 8. BD ( 1) C 3 - C 4 / 91. BD*( 1) C 2 - C 3 2.39 1.27 0.049 8. BD ( 1) C 3 - C 4 / 93. BD*( 1) C 2 - H 10 2.50 1.17 0.048 8. BD ( 1) C 3 - C 4 / 95. BD*( 1) C 3 - H 9 1.08 1.17 0.032 8. BD ( 1) C 3 - C 4 / 96. BD*( 1) C 4 - C 5 2.15 1.27 0.047 8. BD ( 1) C 3 - C 4 / 98. BD*( 1) C 4 - H 8 1.18 1.17 0.033 8. BD ( 1) C 3 - C 4 /100. BD*( 1) C 5 - H 7 2.28 1.18 0.046 9. BD ( 1) C 3 - H 9 / 32. RY*( 1) C 2 1.08 1.78 0.039 9. BD ( 1) C 3 - H 9 / 52. RY*( 1) C 4 1.08 1.78 0.039 9. BD ( 1) C 3 - H 9 / 87. BD*( 1) C 1 - C 2 3.27 1.10 0.054 9. BD ( 1) C 3 - H 9 / 91. BD*( 1) C 2 - C 3 0.78 1.11 0.026 9. BD ( 1) C 3 - H 9 / 94. BD*( 1) C 3 - C 4 0.78 1.11 0.026 9. BD ( 1) C 3 - H 9 / 96. BD*( 1) C 4 - C 5 3.27 1.10 0.054 10. BD ( 1) C 4 - C 5 / 42. RY*( 1) C 3 0.71 1.96 0.033 10. BD ( 1) C 4 - C 5 / 43. RY*( 2) C 3 1.41 1.39 0.040 10. BD ( 1) C 4 - C 5 / 73. RY*( 2) N 6 1.38 1.85 0.045 10. BD ( 1) C 4 - C 5 / 94. BD*( 1) C 3 - C 4 2.29 1.28 0.048 10. BD ( 1) C 4 - C 5 / 95. BD*( 1) C 3 - H 9 2.65 1.17 0.050 10. BD ( 1) C 4 - C 5 / 98. BD*( 1) C 4 - H 8 1.18 1.17 0.033 10. BD ( 1) C 4 - C 5 / 99. BD*( 1) C 5 - N 6 1.02 1.25 0.032 10. BD ( 1) C 4 - C 5 /100. BD*( 1) C 5 - H 7 1.07 1.18 0.032 11. BD ( 2) C 4 - C 5 / 46. RY*( 5) C 3 1.39 1.01 0.037 11. BD ( 2) C 4 - C 5 / 75. RY*( 4) N 6 1.20 1.16 0.037 11. BD ( 2) C 4 - C 5 / 89. BD*( 2) C 1 - N 6 17.38 0.27 0.061 11. BD ( 2) C 4 - C 5 / 92. BD*( 2) C 2 - C 3 22.47 0.28 0.072 12. BD ( 1) C 4 - H 8 / 42. RY*( 1) C 3 1.12 1.79 0.040 12. BD ( 1) C 4 - H 8 / 63. RY*( 2) C 5 1.02 1.57 0.036 12. BD ( 1) C 4 - H 8 / 91. BD*( 1) C 2 - C 3 3.30 1.10 0.054 12. BD ( 1) C 4 - H 8 / 94. BD*( 1) C 3 - C 4 0.86 1.10 0.027 12. BD ( 1) C 4 - H 8 / 96. BD*( 1) C 4 - C 5 0.77 1.10 0.026 12. BD ( 1) C 4 - H 8 / 99. BD*( 1) C 5 - N 6 4.33 1.07 0.061 13. BD ( 1) C 5 - N 6 / 23. RY*( 2) C 1 3.07 1.86 0.067 13. BD ( 1) C 5 - N 6 / 53. RY*( 2) C 4 1.30 1.53 0.040 13. BD ( 1) C 5 - N 6 / 88. BD*( 1) C 1 - N 6 0.99 1.35 0.033 13. BD ( 1) C 5 - N 6 / 90. BD*( 1) C 1 - H 11 2.36 1.29 0.049 13. BD ( 1) C 5 - N 6 / 96. BD*( 1) C 4 - C 5 1.39 1.38 0.039 13. BD ( 1) C 5 - N 6 / 98. BD*( 1) C 4 - H 8 1.58 1.28 0.040 14. BD ( 1) C 5 - H 7 / 52. RY*( 1) C 4 0.96 1.77 0.037 14. BD ( 1) C 5 - H 7 / 72. RY*( 1) N 6 1.23 1.38 0.037 14. BD ( 1) C 5 - H 7 / 88. BD*( 1) C 1 - N 6 4.59 1.06 0.062 14. BD ( 1) C 5 - H 7 / 94. BD*( 1) C 3 - C 4 3.67 1.09 0.057 15. CR ( 1) C 1 / 32. RY*( 1) C 2 0.67 11.33 0.078 15. CR ( 1) C 1 / 33. RY*( 2) C 2 1.26 10.81 0.104 15. CR ( 1) C 1 / 73. RY*( 2) N 6 0.93 11.23 0.091 15. CR ( 1) C 1 / 91. BD*( 1) C 2 - C 3 0.68 10.66 0.076 15. CR ( 1) C 1 / 93. BD*( 1) C 2 - H 10 0.68 10.56 0.076 15. CR ( 1) C 1 / 99. BD*( 1) C 5 - N 6 1.31 10.63 0.106 16. CR ( 1) C 2 / 22. RY*( 1) C 1 0.88 10.90 0.088 16. CR ( 1) C 2 / 23. RY*( 2) C 1 1.17 11.10 0.102 16. CR ( 1) C 2 / 43. RY*( 2) C 3 1.65 10.74 0.119 16. CR ( 1) C 2 / 88. BD*( 1) C 1 - N 6 0.66 10.60 0.075 16. CR ( 1) C 2 / 90. BD*( 1) C 1 - H 11 0.62 10.53 0.072 16. CR ( 1) C 2 / 94. BD*( 1) C 3 - C 4 0.66 10.63 0.075 16. CR ( 1) C 2 / 95. BD*( 1) C 3 - H 9 0.70 10.52 0.077 17. CR ( 1) C 3 / 33. RY*( 2) C 2 1.75 10.78 0.123 17. CR ( 1) C 3 / 53. RY*( 2) C 4 1.75 10.78 0.123 17. CR ( 1) C 3 / 87. BD*( 1) C 1 - C 2 0.61 10.63 0.072 17. CR ( 1) C 3 / 93. BD*( 1) C 2 - H 10 0.71 10.53 0.077 17. CR ( 1) C 3 / 96. BD*( 1) C 4 - C 5 0.61 10.63 0.072 17. CR ( 1) C 3 / 98. BD*( 1) C 4 - H 8 0.71 10.53 0.077 18. CR ( 1) C 4 / 43. RY*( 2) C 3 1.65 10.74 0.119 18. CR ( 1) C 4 / 62. RY*( 1) C 5 0.88 10.90 0.088 18. CR ( 1) C 4 / 63. RY*( 2) C 5 1.17 11.10 0.102 18. CR ( 1) C 4 / 91. BD*( 1) C 2 - C 3 0.66 10.63 0.075 18. CR ( 1) C 4 / 95. BD*( 1) C 3 - H 9 0.70 10.52 0.077 18. CR ( 1) C 4 / 99. BD*( 1) C 5 - N 6 0.66 10.60 0.075 18. CR ( 1) C 4 /100. BD*( 1) C 5 - H 7 0.62 10.53 0.072 19. CR ( 1) C 5 / 52. RY*( 1) C 4 0.67 11.33 0.078 19. CR ( 1) C 5 / 53. RY*( 2) C 4 1.26 10.81 0.104 19. CR ( 1) C 5 / 73. RY*( 2) N 6 0.93 11.23 0.091 19. CR ( 1) C 5 / 88. BD*( 1) C 1 - N 6 1.31 10.63 0.106 19. CR ( 1) C 5 / 94. BD*( 1) C 3 - C 4 0.68 10.66 0.076 19. CR ( 1) C 5 / 98. BD*( 1) C 4 - H 8 0.68 10.56 0.076 20. CR ( 1) N 6 / 22. RY*( 1) C 1 2.60 14.98 0.177 20. CR ( 1) N 6 / 62. RY*( 1) C 5 2.60 14.98 0.177 20. CR ( 1) N 6 / 87. BD*( 1) C 1 - C 2 0.68 14.70 0.090 20. CR ( 1) N 6 / 96. BD*( 1) C 4 - C 5 0.68 14.70 0.090 21. LP ( 1) N 6 / 22. RY*( 1) C 1 3.94 1.18 0.062 21. LP ( 1) N 6 / 62. RY*( 1) C 5 3.94 1.18 0.062 21. LP ( 1) N 6 / 87. BD*( 1) C 1 - C 2 9.79 0.90 0.085 21. LP ( 1) N 6 / 90. BD*( 1) C 1 - H 11 2.85 0.81 0.043 21. LP ( 1) N 6 / 96. BD*( 1) C 4 - C 5 9.79 0.90 0.085 21. LP ( 1) N 6 /100. BD*( 1) C 5 - H 7 2.85 0.81 0.043 89. BD*( 2) C 1 - N 6 / 24. RY*( 3) C 1 1.42 1.83 0.105 89. BD*( 2) C 1 - N 6 / 26. RY*( 5) C 1 0.52 0.96 0.046 89. BD*( 2) C 1 - N 6 / 36. RY*( 5) C 2 0.63 1.03 0.053 89. BD*( 2) C 1 - N 6 / 74. RY*( 3) N 6 0.54 1.73 0.063 89. BD*( 2) C 1 - N 6 / 75. RY*( 4) N 6 1.32 0.89 0.071 89. BD*( 2) C 1 - N 6 / 92. BD*( 2) C 2 - C 3 233.61 0.01 0.085 89. BD*( 2) C 1 - N 6 / 97. BD*( 2) C 4 - C 5 175.69 0.02 0.080 92. BD*( 2) C 2 - C 3 / 34. RY*( 3) C 2 0.91 1.59 0.086 92. BD*( 2) C 2 - C 3 / 36. RY*( 5) C 2 0.50 1.02 0.051 92. BD*( 2) C 2 - C 3 / 46. RY*( 5) C 3 2.01 0.73 0.086 97. BD*( 2) C 4 - C 5 / 56. RY*( 5) C 4 2.00 0.92 0.098 97. BD*( 2) C 4 - C 5 / 66. RY*( 5) C 5 2.04 0.86 0.096 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H5N) 1. BD ( 1) C 1 - C 2 1.98677 -0.70426 95(v),91(g),43(v),73(v) 93(g),90(g),88(g),42(v) 2. BD ( 1) C 1 - N 6 1.98646 -0.81277 63(v),100(v),93(v),87(g) 33(v),99(g) 3. BD ( 2) C 1 - N 6 1.71132 -0.28902 97(v),92(v),64(v),36(v) 4. BD ( 1) C 1 - H 11 1.98327 -0.52227 99(v),91(v),72(v),32(v) 5. BD ( 1) C 2 - C 3 1.98110 -0.70100 98(v),94(g),90(v),87(g) 22(v),52(v),93(g),95(g) 53(v) 6. BD ( 2) C 2 - C 3 1.64885 -0.25531 89(v),97(v),26(v),54(v) 36(g) 7. BD ( 1) C 2 - H 10 1.98238 -0.53030 88(v),94(v),42(v),23(v) 91(g),87(g) 8. BD ( 1) C 3 - C 4 1.98110 -0.70100 93(v),91(g),100(v),96(g) 62(v),32(v),98(g),95(g) 33(v) 9. BD ( 1) C 3 - H 9 1.98383 -0.53382 87(v),96(v),32(v),52(v) 91(g),94(g) 10. BD ( 1) C 4 - C 5 1.98677 -0.70426 95(v),94(g),43(v),73(v) 98(g),100(g),99(g),42(v) 11. BD ( 2) C 4 - C 5 1.63880 -0.25467 92(v),89(v),46(v),75(v) 12. BD ( 1) C 4 - H 8 1.98238 -0.53030 99(v),91(v),42(v),63(v) 94(g),96(g) 13. BD ( 1) C 5 - N 6 1.98646 -0.81277 23(v),90(v),98(v),96(g) 53(v),88(g) 14. BD ( 1) C 5 - H 7 1.98327 -0.52227 88(v),94(v),72(v),52(v) 15. CR ( 1) C 1 1.99921 -10.08716 99(v),33(v),73(v),91(v) 93(v),32(v) 16. CR ( 1) C 2 1.99908 -10.05516 43(v),23(v),22(v),95(v) 88(v),94(v),90(v) 17. CR ( 1) C 3 1.99910 -10.06359 33(v),53(v),93(v),98(v) 87(v),96(v) 18. CR ( 1) C 4 1.99908 -10.05516 43(v),63(v),62(v),95(v) 99(v),91(v),100(v) 19. CR ( 1) C 5 1.99921 -10.08716 88(v),53(v),73(v),94(v) 98(v),52(v) 20. CR ( 1) N 6 1.99948 -14.13596 22(v),62(v),87(v),96(v) 21. LP ( 1) N 6 1.92579 -0.33377 87(v),96(v),22(v),62(v) 90(v),100(v) 22. RY*( 1) C 1 0.00719 0.84573 23. RY*( 2) C 1 0.00515 1.04312 24. RY*( 3) C 1 0.00126 1.84436 25. RY*( 4) C 1 0.00058 1.84145 26. RY*( 5) C 1 0.00043 0.97212 27. RY*( 6) C 1 0.00027 1.61961 28. RY*( 7) C 1 0.00010 3.39248 29. RY*( 8) C 1 0.00002 2.58466 30. RY*( 9) C 1 0.00000 1.70642 31. RY*( 10) C 1 0.00000 2.53790 32. RY*( 1) C 2 0.00419 1.24682 33. RY*( 2) C 2 0.00226 0.71972 34. RY*( 3) C 2 0.00057 1.61691 35. RY*( 4) C 2 0.00032 0.96687 36. RY*( 5) C 2 0.00028 1.04760 37. RY*( 6) C 2 0.00009 2.36315 38. RY*( 7) C 2 0.00004 3.45775 39. RY*( 8) C 2 0.00005 2.22382 40. RY*( 9) C 2 0.00000 1.67498 41. RY*( 10) C 2 0.00001 2.98949 42. RY*( 1) C 3 0.00501 1.25797 43. RY*( 2) C 3 0.00276 0.68688 44. RY*( 3) C 3 0.00064 1.92587 45. RY*( 4) C 3 0.00024 0.99002 46. RY*( 5) C 3 0.00023 0.75873 47. RY*( 6) C 3 0.00009 2.35735 48. RY*( 7) C 3 0.00005 3.60460 49. RY*( 8) C 3 0.00002 2.17190 50. RY*( 9) C 3 0.00000 1.63492 51. RY*( 10) C 3 0.00001 2.83306 52. RY*( 1) C 4 0.00419 1.24682 53. RY*( 2) C 4 0.00226 0.71972 54. RY*( 3) C 4 0.00052 1.71838 55. RY*( 4) C 4 0.00032 0.96687 56. RY*( 5) C 4 0.00030 0.94647 57. RY*( 6) C 4 0.00009 2.36315 58. RY*( 7) C 4 0.00004 3.45775 59. RY*( 8) C 4 0.00005 2.22382 60. RY*( 9) C 4 0.00000 1.67498 61. RY*( 10) C 4 0.00001 2.98949 62. RY*( 1) C 5 0.00719 0.84573 63. RY*( 2) C 5 0.00515 1.04312 64. RY*( 3) C 5 0.00109 1.92521 65. RY*( 4) C 5 0.00058 1.84145 66. RY*( 5) C 5 0.00046 0.89299 67. RY*( 6) C 5 0.00027 1.61962 68. RY*( 7) C 5 0.00010 3.39248 69. RY*( 8) C 5 0.00002 2.58466 70. RY*( 9) C 5 0.00000 1.70642 71. RY*( 10) C 5 0.00000 2.53790 72. RY*( 1) N 6 0.00475 0.85705 73. RY*( 2) N 6 0.00222 1.14558 74. RY*( 3) N 6 0.00038 1.74387 75. RY*( 4) N 6 0.00030 0.90591 76. RY*( 5) N 6 0.00017 2.38813 77. RY*( 6) N 6 0.00007 1.84731 78. RY*( 7) N 6 0.00003 2.02076 79. RY*( 8) N 6 0.00000 3.56952 80. RY*( 9) N 6 0.00000 1.72233 81. RY*( 10) N 6 0.00001 2.35377 82. RY*( 1) H 7 0.00112 0.56970 83. RY*( 1) H 8 0.00098 0.55542 84. RY*( 1) H 9 0.00081 0.55076 85. RY*( 1) H 10 0.00098 0.55542 86. RY*( 1) H 11 0.00112 0.56970 87. BD*( 1) C 1 - C 2 0.02612 0.56788 88. BD*( 1) C 1 - N 6 0.01487 0.54161 89. BD*( 2) C 1 - N 6 0.37404 0.01269 92(v),97(v),24(g),75(g) 36(v),74(g),26(g) 90. BD*( 1) C 1 - H 11 0.02111 0.47416 91. BD*( 1) C 2 - C 3 0.01559 0.57154 92. BD*( 2) C 2 - C 3 0.31554 0.02594 97(v),89(v),46(g),34(g) 36(g) 93. BD*( 1) C 2 - H 10 0.01301 0.46935 94. BD*( 1) C 3 - C 4 0.01559 0.57154 95. BD*( 1) C 3 - H 9 0.01287 0.46656 96. BD*( 1) C 4 - C 5 0.02612 0.56788 97. BD*( 2) C 4 - C 5 0.30499 0.02813 92(v),89(v),66(g),56(g) 98. BD*( 1) C 4 - H 8 0.01301 0.46935 99. BD*( 1) C 5 - N 6 0.01487 0.54161 100. BD*( 1) C 5 - H 7 0.02111 0.47416 ------------------------------- Total Lewis 40.74372 ( 97.0089%) Valence non-Lewis 1.18884 ( 2.8306%) Rydberg non-Lewis 0.06744 ( 0.1606%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-10\SP\RB3LYP\6-31G(d)\C5H5N1\BESSELMAN\05-Dec-2015\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\ C5H5N pyridine\\0,1\C\C,1,1.3960777\C,2,1.3945778,1,118.41862\C,3,1.39 45778,2,118.52811,1,0.,0\C,4,1.3960777,3,118.41862,2,0.,0\N,1,1.339204 3,2,123.78656,3,0.,0\H,5,1.089254,4,120.30489,3,180.,0\H,4,1.086166,5, 120.29964,6,180.,0\H,3,1.086823,4,120.73595,5,180.,0\H,2,1.086166,3,12 1.28174,4,180.,0\H,1,1.089254,2,120.30489,3,180.,0\\Version=EM64L-G09R evD.01\State=1-A'\HF=-248.2849729\RMSD=3.704e-09\Dipole=0.0348792,0.,0 .8619148\Quadrupole=3.5447214,-2.1990454,-1.3456759,0.,-0.1982248,0.\P G=CS [SG(C5H5N1)]\\@ GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 0 minutes 14.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 5 06:52:50 2015.