Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/608877/Gau-5447.inp" -scrdir="/scratch/webmo-5066/608877/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5448. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 3-Mar-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------------- 4-Methylpyridine ---------------- 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 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 4 A9 5 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.54 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 109.47122 A11 109.47122 A12 109.47122 D1 180. D2 0. D3 0. D4 0. D5 -180. D6 180. D7 -180. D8 180. D9 -180. D10 -60. D11 60. 3 tetrahedral angles replaced. 3 tetrahedral angles replaced. 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 1.540000 3 6 0 1.233653 0.000000 2.252250 4 6 0 1.233653 0.000000 3.676750 5 7 0 0.000000 0.000000 4.389000 6 6 0 -1.233653 0.000000 3.676750 7 6 0 -1.233653 0.000000 2.252250 8 1 0 -2.177621 0.000000 1.707250 9 1 0 -2.177621 0.000000 4.221750 10 1 0 2.177621 0.000000 4.221750 11 1 0 2.177621 -0.000000 1.707250 12 1 0 -1.027662 0.000000 -0.363333 13 1 0 0.513831 0.889981 -0.363333 14 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.567982 1.424500 0.000000 4 C 3.878194 2.467306 1.424500 0.000000 5 N 4.389000 2.849000 2.467306 1.424500 0.000000 6 C 3.878194 2.467306 2.849000 2.467306 1.424500 7 C 2.567982 1.424500 2.467306 2.849000 2.467306 8 H 2.767081 2.184034 3.454536 3.939000 3.454536 9 H 4.750285 3.454536 3.939000 3.454536 2.184034 10 H 4.750285 3.454536 2.184034 1.090000 2.184034 11 H 2.767081 2.184034 1.090000 2.184034 3.454536 12 H 1.090000 2.163046 3.457575 4.629883 4.862177 13 H 1.090000 2.163046 2.855081 4.199105 4.862177 14 H 1.090000 2.163046 2.855081 4.199105 4.862177 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 H 2.184034 1.090000 0.000000 9 H 1.090000 2.184034 2.514500 0.000000 10 H 3.454536 3.939000 5.029000 4.355242 0.000000 11 H 3.939000 3.454536 4.355242 5.029000 2.514500 12 H 4.045331 2.623682 2.368485 4.727092 5.594357 13 H 4.490884 3.269104 3.510455 5.390637 4.958150 14 H 4.490884 3.269104 3.510455 5.390637 4.958150 11 12 13 14 11 H 0.000000 12 H 3.815908 0.000000 13 H 2.801353 1.779963 0.000000 14 H 2.801353 1.779963 1.779963 0.000000 Stoichiometry C6H7N Framework group CS[SG(C6H5N),X(H2)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -2.437580 -0.000000 2 6 0 0.000000 -0.897580 -0.000000 3 6 0 -1.233653 -0.185330 0.000000 4 6 0 -1.233653 1.239170 0.000000 5 7 0 -0.000000 1.951420 0.000000 6 6 0 1.233653 1.239170 0.000000 7 6 0 1.233653 -0.185330 -0.000000 8 1 0 2.177621 -0.730330 -0.000000 9 1 0 2.177621 1.784170 0.000000 10 1 0 -2.177621 1.784170 0.000000 11 1 0 -2.177621 -0.730330 -0.000000 12 1 0 1.027662 -2.800913 -0.000000 13 1 0 -0.513831 -2.800913 0.889981 14 1 0 -0.513831 -2.800913 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2996502 2.4730027 1.7043316 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 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 **** 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 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 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 89 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.6936618999 Hartrees. NAtoms= 14 NActive= 14 NUniq= 13 SFac= 1.16D+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= 119 RedAO= T EigKep= 9.67D-04 NBF= 89 30 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 89 30 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=39068946. 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) = -287.583767966 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0123 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.33512 -10.23246 -10.23230 -10.22053 -10.20224 Alpha occ. eigenvalues -- -10.20201 -10.19440 -0.89324 -0.80240 -0.74979 Alpha occ. eigenvalues -- -0.70433 -0.61597 -0.59988 -0.49046 -0.47488 Alpha occ. eigenvalues -- -0.47019 -0.43210 -0.43111 -0.39993 -0.37221 Alpha occ. eigenvalues -- -0.36284 -0.36035 -0.26024 -0.25644 -0.24332 Alpha virt. eigenvalues -- -0.02834 -0.01469 0.09778 0.11596 0.11853 Alpha virt. eigenvalues -- 0.12791 0.14903 0.17147 0.17709 0.18341 Alpha virt. eigenvalues -- 0.19213 0.25165 0.28834 0.30950 0.32325 Alpha virt. eigenvalues -- 0.44331 0.46569 0.49085 0.51401 0.51895 Alpha virt. eigenvalues -- 0.55065 0.55244 0.58006 0.59466 0.59753 Alpha virt. eigenvalues -- 0.61334 0.64982 0.65555 0.68259 0.69030 Alpha virt. eigenvalues -- 0.72489 0.73280 0.81899 0.83011 0.85629 Alpha virt. eigenvalues -- 0.86159 0.88193 0.88712 0.89964 0.91556 Alpha virt. eigenvalues -- 0.94535 0.95228 0.98388 1.03041 1.10083 Alpha virt. eigenvalues -- 1.13048 1.14980 1.19291 1.25526 1.33135 Alpha virt. eigenvalues -- 1.37133 1.40476 1.43415 1.43697 1.47184 Alpha virt. eigenvalues -- 1.49878 1.52133 1.70145 1.77236 1.78763 Alpha virt. eigenvalues -- 1.81807 1.83424 1.88182 1.89359 1.93809 Alpha virt. eigenvalues -- 1.97503 2.06000 2.09350 2.11085 2.13291 Alpha virt. eigenvalues -- 2.15239 2.23515 2.26899 2.28708 2.30018 Alpha virt. eigenvalues -- 2.31036 2.36935 2.52918 2.55765 2.60046 Alpha virt. eigenvalues -- 2.62277 2.66712 2.68037 2.76322 2.76991 Alpha virt. eigenvalues -- 3.00510 3.26891 3.96509 4.06921 4.09437 Alpha virt. eigenvalues -- 4.18093 4.29770 4.31284 4.59654 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.33512 -10.23246 -10.23230 -10.22053 -10.20224 1 1 C 1S 0.00000 -0.00003 -0.00001 0.00380 -0.00047 2 2S -0.00000 -0.00009 -0.00007 0.00012 -0.00016 3 2PX -0.00000 0.00003 -0.00001 -0.00008 -0.00002 4 2PY 0.00002 0.00001 0.00001 -0.00025 0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00021 0.00079 0.00064 0.00240 0.00124 7 3PX 0.00003 -0.00022 0.00005 0.00059 -0.00021 8 3PY 0.00007 0.00034 0.00036 0.00143 0.00048 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00003 -0.00000 -0.00014 0.00001 11 4YY 0.00001 -0.00000 0.00001 -0.00052 0.00004 12 4ZZ 0.00000 -0.00001 -0.00003 -0.00007 -0.00004 13 4XY 0.00000 -0.00001 0.00001 0.00001 -0.00002 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 0.00004 0.00004 0.99275 -0.01226 17 2S -0.00001 -0.00014 -0.00015 0.04909 -0.00112 18 2PX 0.00000 0.00003 -0.00004 0.00001 -0.00029 19 2PY -0.00003 -0.00006 -0.00006 0.00005 -0.00024 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00029 0.00067 0.00072 -0.01737 0.00781 22 3PX -0.00004 -0.00021 0.00036 -0.00059 0.00225 23 3PY 0.00047 0.00103 0.00103 -0.00164 0.00414 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00000 0.00008 0.00008 -0.00889 -0.00033 26 4YY -0.00001 0.00004 0.00004 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0.00000 0.00000 0.00000 103 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 106 8 H 1S -0.00199 0.03177 0.07311 0.02499 0.00000 107 2S -0.00119 0.01169 0.04598 0.01697 0.00000 108 9 H 1S 0.00000 -0.00020 -0.00011 -0.00065 -0.00000 109 2S 0.00023 -0.00349 -0.00173 -0.00876 -0.00000 110 10 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 111 2S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 112 11 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00000 0.00009 0.00043 0.00005 -0.00000 114 12 H 1S 0.00000 -0.00001 -0.00000 -0.00004 -0.00000 115 2S 0.00002 -0.00049 -0.00010 -0.00036 0.00000 116 13 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 117 2S -0.00000 0.00011 0.00011 0.00024 -0.00015 118 14 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 119 2S -0.00000 0.00011 0.00011 0.00024 -0.00015 96 97 98 99 100 96 3S 0.28448 97 3PX 0.00000 0.06092 98 3PY 0.00000 -0.00000 0.05999 99 3PZ 0.00000 0.00000 0.00000 0.16915 100 4XX 0.00217 0.00000 0.00000 0.00000 0.00131 101 4YY -0.00194 0.00000 0.00000 0.00000 -0.00020 102 4ZZ -0.00751 0.00000 0.00000 0.00000 -0.00001 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 105 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.03835 0.03270 0.01072 0.00000 0.00359 107 2S 0.01249 0.02538 0.01119 0.00000 0.00382 108 9 H 1S -0.00458 -0.00095 -0.00434 -0.00000 0.00000 109 2S -0.01484 -0.00360 -0.01353 -0.00000 0.00022 110 10 H 1S 0.00000 0.00002 -0.00000 0.00000 0.00000 111 2S -0.00002 0.00039 -0.00005 0.00000 0.00000 112 11 H 1S 0.00007 0.00023 0.00003 -0.00000 -0.00000 113 2S 0.00097 0.00348 0.00047 -0.00000 -0.00001 114 12 H 1S -0.00055 0.00007 0.00012 -0.00000 -0.00000 115 2S -0.00198 0.00013 0.00037 -0.00000 0.00003 116 13 H 1S 0.00009 0.00004 -0.00008 -0.00011 0.00000 117 2S 0.00116 0.00045 0.00008 -0.00113 0.00001 118 14 H 1S 0.00009 0.00004 -0.00008 -0.00011 0.00000 119 2S 0.00116 0.00045 0.00008 -0.00113 0.00001 101 102 103 104 105 101 4YY 0.00096 102 4ZZ 0.00007 0.00091 103 4XY -0.00000 -0.00000 0.00148 104 4XZ 0.00000 0.00000 -0.00000 0.00032 105 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00047 106 8 H 1S -0.00077 -0.00073 0.00346 0.00000 0.00000 107 2S -0.00140 -0.00082 0.00076 -0.00000 0.00000 108 9 H 1S 0.00002 0.00000 0.00006 0.00000 -0.00000 109 2S -0.00013 0.00007 0.00025 0.00000 -0.00000 110 10 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 111 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 113 2S -0.00000 -0.00000 0.00000 -0.00000 0.00000 114 12 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 115 2S -0.00003 -0.00000 -0.00001 -0.00000 0.00000 116 13 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 117 2S -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 118 14 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 119 2S -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 106 107 108 109 110 106 8 H 1S 0.21629 107 2S 0.11196 0.15995 108 9 H 1S -0.00001 -0.00027 0.21623 109 2S -0.00040 -0.00023 0.10575 0.13696 110 10 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.21618 111 2S 0.00000 0.00002 -0.00000 -0.00008 0.10561 112 11 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00001 113 2S -0.00000 -0.00007 0.00000 0.00002 -0.00026 114 12 H 1S -0.00000 0.00063 -0.00000 -0.00000 0.00000 115 2S 0.00068 0.00586 -0.00000 -0.00000 0.00000 116 13 H 1S 0.00000 0.00001 0.00000 0.00000 -0.00000 117 2S 0.00001 0.00012 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00001 0.00000 0.00000 -0.00000 119 2S 0.00001 0.00012 0.00000 0.00000 0.00000 111 112 113 114 115 111 2S 0.13638 112 11 H 1S -0.00043 0.21582 113 2S -0.00028 0.11238 0.16201 114 12 H 1S 0.00000 0.00000 -0.00000 0.21269 115 2S 0.00000 0.00001 0.00004 0.10289 0.12948 116 13 H 1S -0.00000 -0.00000 0.00016 -0.00041 -0.00553 117 2S 0.00000 0.00010 0.00169 -0.00583 -0.01427 118 14 H 1S -0.00000 -0.00000 0.00016 -0.00041 -0.00553 119 2S 0.00000 0.00010 0.00169 -0.00583 -0.01427 116 117 118 119 116 13 H 1S 0.21168 117 2S 0.10242 0.12836 118 14 H 1S -0.00040 -0.00597 0.21168 119 2S -0.00597 -0.01633 0.10242 0.12836 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.67752 3 2PX 0.72997 4 2PY 0.68069 5 2PZ 0.72483 6 3S 0.64514 7 3PX 0.36744 8 3PY 0.31033 9 3PZ 0.36086 10 4XX 0.00671 11 4YY -0.00277 12 4ZZ 0.00651 13 4XY 0.00566 14 4XZ 0.00663 15 4YZ 0.00611 16 2 C 1S 1.99193 17 2S 0.71829 18 2PX 0.75614 19 2PY 0.72854 20 2PZ 0.53536 21 3S 0.47347 22 3PX 0.11478 23 3PY 0.13340 24 3PZ 0.37717 25 4XX 0.00160 26 4YY 0.00198 27 4ZZ -0.02325 28 4XY 0.01339 29 4XZ 0.00585 30 4YZ 0.00515 31 3 C 1S 1.99189 32 2S 0.70844 33 2PX 0.74001 34 2PY 0.74720 35 2PZ 0.56825 36 3S 0.54937 37 3PX 0.23186 38 3PY 0.18817 39 3PZ 0.44569 40 4XX 0.00961 41 4YY 0.00294 42 4ZZ -0.02426 43 4XY 0.01278 44 4XZ 0.00259 45 4YZ 0.00401 46 4 C 1S 1.99173 47 2S 0.71792 48 2PX 0.71111 49 2PY 0.73883 50 2PZ 0.53985 51 3S 0.48611 52 3PX 0.15209 53 3PY 0.19239 54 3PZ 0.40889 55 4XX 0.01482 56 4YY 0.00362 57 4ZZ -0.02519 58 4XY 0.01853 59 4XZ 0.00372 60 4YZ 0.00544 61 5 N 1S 1.99233 62 2S 0.81673 63 2PX 0.72753 64 2PY 0.95822 65 2PZ 0.64217 66 3S 1.01593 67 3PX 0.23860 68 3PY 0.58639 69 3PZ 0.48080 70 4XX 0.00255 71 4YY -0.02102 72 4ZZ -0.01818 73 4XY 0.01336 74 4XZ 0.00488 75 4YZ 0.00478 76 6 C 1S 1.99172 77 2S 0.71805 78 2PX 0.71110 79 2PY 0.73942 80 2PZ 0.53942 81 3S 0.48596 82 3PX 0.15145 83 3PY 0.19239 84 3PZ 0.40763 85 4XX 0.01482 86 4YY 0.00360 87 4ZZ -0.02517 88 4XY 0.01850 89 4XZ 0.00372 90 4YZ 0.00539 91 7 C 1S 1.99189 92 2S 0.70982 93 2PX 0.73820 94 2PY 0.74826 95 2PZ 0.56652 96 3S 0.54151 97 3PX 0.23803 98 3PY 0.19098 99 3PZ 0.45010 100 4XX 0.00966 101 4YY 0.00281 102 4ZZ -0.02422 103 4XY 0.01284 104 4XZ 0.00259 105 4YZ 0.00402 106 8 H 1S 0.53071 107 2S 0.33782 108 9 H 1S 0.52981 109 2S 0.31473 110 10 H 1S 0.52977 111 2S 0.31452 112 11 H 1S 0.53020 113 2S 0.33859 114 12 H 1S 0.52797 115 2S 0.31208 116 13 H 1S 0.52500 117 2S 0.30401 118 14 H 1S 0.52500 119 2S 0.30401 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.186791 0.353323 -0.064103 0.004980 0.000095 0.005896 2 C 0.353323 4.659513 0.528651 -0.018797 -0.044150 -0.024049 3 C -0.064103 0.528651 5.039781 0.471223 -0.023724 -0.034624 4 C 0.004980 -0.018797 0.471223 4.832818 0.412975 -0.050472 5 N 0.000095 -0.044150 -0.023724 0.412975 6.785089 0.415514 6 C 0.005896 -0.024049 -0.034624 -0.050472 0.415514 4.839022 7 C -0.051281 0.547752 -0.032480 -0.033174 -0.024449 0.468815 8 H -0.010100 -0.039973 0.006297 0.000124 0.004190 -0.038706 9 H -0.000156 0.002625 0.000368 0.003528 -0.042502 0.372994 10 H -0.000142 0.002340 -0.056479 0.374129 -0.042256 0.003603 11 H -0.007128 -0.047665 0.345214 -0.037347 0.004252 0.000161 12 H 0.366795 -0.030802 0.003751 -0.000131 0.000011 0.000149 13 H 0.366267 -0.027483 -0.002673 -0.000004 0.000013 -0.000154 14 H 0.366267 -0.027483 -0.002673 -0.000004 0.000013 -0.000154 7 8 9 10 11 12 1 C -0.051281 -0.010100 -0.000156 -0.000142 -0.007128 0.366795 2 C 0.547752 -0.039973 0.002625 0.002340 -0.047665 -0.030802 3 C -0.032480 0.006297 0.000368 -0.056479 0.345214 0.003751 4 C -0.033174 0.000124 0.003528 0.374129 -0.037347 -0.000131 5 N -0.024449 0.004190 -0.042502 -0.042256 0.004252 0.000011 6 C 0.468815 -0.038706 0.372994 0.003603 0.000161 0.000149 7 C 5.018946 0.340050 -0.056046 0.000335 0.005810 -0.002822 8 H 0.340050 0.600160 -0.000899 0.000017 -0.000078 0.007163 9 H -0.056046 -0.000899 0.564696 -0.000080 0.000018 -0.000004 10 H 0.000335 0.000017 -0.000080 0.563788 -0.000976 0.000002 11 H 0.005810 -0.000078 0.000018 -0.000976 0.602589 0.000051 12 H -0.002822 0.007163 -0.000004 0.000002 0.000051 0.547951 13 H 0.000784 0.000141 0.000003 0.000001 0.001948 -0.026034 14 H 0.000784 0.000141 0.000003 0.000001 0.001948 -0.026034 13 14 1 C 0.366267 0.366267 2 C -0.027483 -0.027483 3 C -0.002673 -0.002673 4 C -0.000004 -0.000004 5 N 0.000013 0.000013 6 C -0.000154 -0.000154 7 C 0.000784 0.000784 8 H 0.000141 0.000141 9 H 0.000003 0.000003 10 H 0.000001 0.000001 11 H 0.001948 0.001948 12 H -0.026034 -0.026034 13 H 0.544873 -0.028668 14 H -0.028668 0.544873 Mulliken charges: 1 1 C -0.517502 2 C 0.166197 3 C -0.178529 4 C 0.040152 5 N -0.445071 6 C 0.042005 7 C -0.183023 8 H 0.131473 9 H 0.155454 10 H 0.155717 11 H 0.131204 12 H 0.159951 13 H 0.170986 14 H 0.170986 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015579 2 C 0.166197 3 C -0.047325 4 C 0.195869 5 N -0.445071 6 C 0.197459 7 C -0.051550 Electronic spatial extent (au): = 718.4053 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0439 Y= -2.6756 Z= -0.0000 Tot= 2.6760 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6355 YY= -44.5856 ZZ= -43.5666 XY= 0.1038 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2937 YY= -3.6563 ZZ= -2.6374 XY= 0.1038 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4632 YYY= -20.5261 ZZZ= -0.0000 XYY= -0.2514 XXY= 5.8069 XXZ= 0.0000 XZZ= -0.6123 YZZ= -1.8291 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -279.5914 YYYY= -658.3161 ZZZZ= -50.5453 XXXY= -1.4118 XXXZ= 0.0000 YYYX= 0.5208 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -133.5202 XXZZ= -65.2999 YYZZ= -109.8039 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.7659 N-N= 2.646936618999D+02 E-N=-1.195200108929D+03 KE= 2.840956732003D+02 Symmetry A' KE= 2.752142809818D+02 Symmetry A" KE= 8.881392218527D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.335115 21.966060 2 O -10.232460 15.884782 3 O -10.232299 15.884704 4 O -10.220531 15.884228 5 O -10.202241 15.882156 6 O -10.202014 15.882095 7 O -10.194399 15.882037 8 O -0.893239 1.711665 9 O -0.802398 1.603278 10 O -0.749788 1.584956 11 O -0.704334 1.505916 12 O -0.615969 1.481727 13 O -0.599880 1.489793 14 O -0.490460 1.135029 15 O -0.474878 1.317036 16 O -0.470189 1.385945 17 O -0.432097 1.201286 18 O -0.431109 0.938057 19 O -0.399933 1.208285 20 O -0.372213 1.461856 21 O -0.362843 1.074928 22 O -0.360348 1.396106 23 O -0.260244 1.302282 24 O -0.256442 1.125429 25 O -0.243324 1.858200 26 V -0.028342 1.567827 27 V -0.014691 1.369530 28 V 0.097778 0.948936 29 V 0.115964 1.132576 30 V 0.118528 1.588331 31 V 0.127909 0.960438 32 V 0.149034 1.245429 33 V 0.171473 1.172025 34 V 0.177088 1.313959 35 V 0.183411 1.143175 36 V 0.192131 1.653856 37 V 0.251649 1.712868 38 V 0.288339 1.738601 39 V 0.309504 1.834530 40 V 0.323246 1.709285 41 V 0.443313 2.239796 42 V 0.465692 2.004174 43 V 0.490852 1.743232 44 V 0.514012 1.916390 45 V 0.518954 2.016020 46 V 0.550651 2.399881 47 V 0.552437 1.904210 48 V 0.580060 1.995199 49 V 0.594661 2.048388 50 V 0.597534 2.048232 51 V 0.613341 2.379268 52 V 0.649820 2.173960 53 V 0.655552 2.515030 54 V 0.682585 2.079044 55 V 0.690296 2.113103 56 V 0.724886 2.256861 57 V 0.732797 2.426275 58 V 0.818990 2.724237 59 V 0.830110 2.732040 60 V 0.856290 2.693406 61 V 0.861593 2.593408 62 V 0.881927 2.562852 63 V 0.887123 2.289278 64 V 0.899638 2.445724 65 V 0.915564 2.557048 66 V 0.945345 2.596905 67 V 0.952279 2.598364 68 V 0.983876 2.485754 69 V 1.030405 2.327526 70 V 1.100834 2.266816 71 V 1.130478 2.465305 72 V 1.149795 2.192877 73 V 1.192911 2.342308 74 V 1.255255 2.387352 75 V 1.331355 2.358712 76 V 1.371328 2.513685 77 V 1.404758 2.605143 78 V 1.434151 2.562673 79 V 1.436973 2.602333 80 V 1.471841 2.638532 81 V 1.498779 2.675983 82 V 1.521332 2.630386 83 V 1.701448 2.843424 84 V 1.772358 3.069135 85 V 1.787635 3.256685 86 V 1.818066 3.072738 87 V 1.834241 3.237050 88 V 1.881819 3.036323 89 V 1.893586 3.136249 90 V 1.938087 3.440402 91 V 1.975034 3.582458 92 V 2.060000 3.633379 93 V 2.093499 3.539225 94 V 2.110849 3.316110 95 V 2.132910 3.528747 96 V 2.152390 3.404785 97 V 2.235149 3.455637 98 V 2.268994 3.509018 99 V 2.287079 3.687994 100 V 2.300184 3.549009 101 V 2.310358 3.700203 102 V 2.369354 3.650788 103 V 2.529179 4.021264 104 V 2.557651 3.961075 105 V 2.600464 3.872477 106 V 2.622767 4.350058 107 V 2.667124 4.409718 108 V 2.680369 4.411854 109 V 2.763215 4.469562 110 V 2.769906 4.469663 111 V 3.005096 4.817930 112 V 3.268912 5.094291 113 V 3.965090 10.203786 114 V 4.069210 10.161563 115 V 4.094366 10.117657 116 V 4.180927 10.124729 117 V 4.297703 10.074138 118 V 4.312842 10.100051 119 V 4.596536 10.228088 Total kinetic energy from orbitals= 2.840956732003D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: 4-Methylpyridine Storage needed: 43204 in NPA, 57212 in NBO ( 104856480 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99940 -10.06353 2 C 1 S Val( 2S) 1.10452 -0.26725 3 C 1 S Ryd( 3S) 0.00011 1.30373 4 C 1 S Ryd( 4S) 0.00001 4.18720 5 C 1 px Val( 2p) 1.25553 -0.09564 6 C 1 px Ryd( 3p) 0.00236 0.65666 7 C 1 py Val( 2p) 1.07245 -0.08335 8 C 1 py Ryd( 3p) 0.00097 0.52106 9 C 1 pz Val( 2p) 1.24820 -0.09423 10 C 1 pz Ryd( 3p) 0.00018 0.61684 11 C 1 dxy Ryd( 3d) 0.00049 2.06579 12 C 1 dxz Ryd( 3d) 0.00073 2.03861 13 C 1 dyz Ryd( 3d) 0.00055 1.89367 14 C 1 dx2y2 Ryd( 3d) 0.00081 2.19635 15 C 1 dz2 Ryd( 3d) 0.00070 2.12316 16 C 2 S Cor( 1S) 1.99908 -10.07796 17 C 2 S Val( 2S) 0.90961 -0.17778 18 C 2 S Ryd( 3S) 0.00052 0.98818 19 C 2 S Ryd( 4S) 0.00004 4.22439 20 C 2 px Val( 2p) 1.08170 -0.05645 21 C 2 px Ryd( 3p) 0.00378 0.87665 22 C 2 py Val( 2p) 1.05242 -0.05897 23 C 2 py Ryd( 3p) 0.00535 1.14433 24 C 2 pz Val( 2p) 0.94374 -0.10612 25 C 2 pz Ryd( 3p) 0.00117 0.67529 26 C 2 dxy Ryd( 3d) 0.00081 2.41366 27 C 2 dxz Ryd( 3d) 0.00054 1.90826 28 C 2 dyz Ryd( 3d) 0.00057 1.87658 29 C 2 dx2y2 Ryd( 3d) 0.00070 2.37478 30 C 2 dz2 Ryd( 3d) 0.00033 2.26305 31 C 3 S Cor( 1S) 1.99904 -10.05941 32 C 3 S Val( 2S) 0.98293 -0.19577 33 C 3 S Ryd( 3S) 0.00055 1.06059 34 C 3 S Ryd( 4S) 0.00004 4.13521 35 C 3 px Val( 2p) 1.15882 -0.05893 36 C 3 px Ryd( 3p) 0.00344 0.97792 37 C 3 py Val( 2p) 1.10677 -0.06163 38 C 3 py Ryd( 3p) 0.00372 0.83841 39 C 3 pz Val( 2p) 1.01446 -0.11344 40 C 3 pz Ryd( 3p) 0.00043 0.62380 41 C 3 dxy Ryd( 3d) 0.00080 2.33740 42 C 3 dxz Ryd( 3d) 0.00032 1.83232 43 C 3 dyz Ryd( 3d) 0.00037 1.88224 44 C 3 dx2y2 Ryd( 3d) 0.00071 2.37922 45 C 3 dz2 Ryd( 3d) 0.00044 2.26064 46 C 4 S Cor( 1S) 1.99920 -10.10901 47 C 4 S Val( 2S) 0.97304 -0.20913 48 C 4 S Ryd( 3S) 0.00101 0.96552 49 C 4 S Ryd( 4S) 0.00007 4.05173 50 C 4 px Val( 2p) 1.02920 -0.04329 51 C 4 px Ryd( 3p) 0.00584 0.94455 52 C 4 py Val( 2p) 1.02476 -0.03587 53 C 4 py Ryd( 3p) 0.00759 0.67759 54 C 4 pz Val( 2p) 0.93824 -0.11408 55 C 4 pz Ryd( 3p) 0.00089 0.60170 56 C 4 dxy Ryd( 3d) 0.00160 2.29906 57 C 4 dxz Ryd( 3d) 0.00060 1.81952 58 C 4 dyz Ryd( 3d) 0.00058 1.88092 59 C 4 dx2y2 Ryd( 3d) 0.00136 2.31379 60 C 4 dz2 Ryd( 3d) 0.00050 2.22327 61 N 5 S Cor( 1S) 1.99955 -14.17126 62 N 5 S Val( 2S) 1.44033 -0.53955 63 N 5 S Ryd( 3S) 0.00058 1.71436 64 N 5 S Ryd( 4S) 0.00001 3.66805 65 N 5 px Val( 2p) 1.18046 -0.14249 66 N 5 px Ryd( 3p) 0.00254 1.12208 67 N 5 py Val( 2p) 1.67323 -0.19238 68 N 5 py Ryd( 3p) 0.00490 0.89652 69 N 5 pz Val( 2p) 1.15831 -0.16213 70 N 5 pz Ryd( 3p) 0.00033 0.83339 71 N 5 dxy Ryd( 3d) 0.00124 2.53266 72 N 5 dxz Ryd( 3d) 0.00037 1.95432 73 N 5 dyz Ryd( 3d) 0.00154 1.85468 74 N 5 dx2y2 Ryd( 3d) 0.00125 2.20318 75 N 5 dz2 Ryd( 3d) 0.00080 2.23421 76 C 6 S Cor( 1S) 1.99919 -10.10870 77 C 6 S Val( 2S) 0.97284 -0.20903 78 C 6 S Ryd( 3S) 0.00100 0.96201 79 C 6 S Ryd( 4S) 0.00007 4.05238 80 C 6 px Val( 2p) 1.02912 -0.04314 81 C 6 px Ryd( 3p) 0.00586 0.94606 82 C 6 py Val( 2p) 1.02500 -0.03579 83 C 6 py Ryd( 3p) 0.00758 0.67682 84 C 6 pz Val( 2p) 0.93682 -0.11392 85 C 6 pz Ryd( 3p) 0.00091 0.60199 86 C 6 dxy Ryd( 3d) 0.00160 2.29907 87 C 6 dxz Ryd( 3d) 0.00060 1.81962 88 C 6 dyz Ryd( 3d) 0.00057 1.88032 89 C 6 dx2y2 Ryd( 3d) 0.00136 2.31344 90 C 6 dz2 Ryd( 3d) 0.00050 2.22185 91 C 7 S Cor( 1S) 1.99905 -10.05951 92 C 7 S Val( 2S) 0.98377 -0.19622 93 C 7 S Ryd( 3S) 0.00052 1.07844 94 C 7 S Ryd( 4S) 0.00004 4.11830 95 C 7 px Val( 2p) 1.15727 -0.05825 96 C 7 px Ryd( 3p) 0.00347 0.97787 97 C 7 py Val( 2p) 1.10692 -0.06218 98 C 7 py Ryd( 3p) 0.00366 0.83563 99 C 7 pz Val( 2p) 1.01631 -0.11338 100 C 7 pz Ryd( 3p) 0.00049 0.61915 101 C 7 dxy Ryd( 3d) 0.00081 2.34056 102 C 7 dxz Ryd( 3d) 0.00032 1.83048 103 C 7 dyz Ryd( 3d) 0.00037 1.88256 104 C 7 dx2y2 Ryd( 3d) 0.00072 2.37298 105 C 7 dz2 Ryd( 3d) 0.00043 2.26129 106 H 8 S Val( 1S) 0.76250 0.08191 107 H 8 S Ryd( 2S) 0.00119 0.57551 108 H 9 S Val( 1S) 0.76684 0.08695 109 H 9 S Ryd( 2S) 0.00089 0.56564 110 H 10 S Val( 1S) 0.76668 0.08704 111 H 10 S Ryd( 2S) 0.00088 0.56567 112 H 11 S Val( 1S) 0.76221 0.08160 113 H 11 S Ryd( 2S) 0.00120 0.56527 114 H 12 S Val( 1S) 0.76150 0.07948 115 H 12 S Ryd( 2S) 0.00082 0.65301 116 H 13 S Val( 1S) 0.75315 0.08043 117 H 13 S Ryd( 2S) 0.00085 0.63902 118 H 14 S Val( 1S) 0.75315 0.08043 119 H 14 S Ryd( 2S) 0.00085 0.63902 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.68699 1.99940 4.68070 0.00690 6.68699 C 2 -0.00035 1.99908 3.98747 0.01380 6.00035 C 3 -0.27285 1.99904 4.26297 0.01083 6.27285 C 4 0.01551 1.99920 3.96525 0.02004 5.98449 N 5 -0.46545 1.99955 5.45234 0.01355 7.46545 C 6 0.01698 1.99919 3.96377 0.02005 5.98302 C 7 -0.27414 1.99905 4.26426 0.01083 6.27414 H 8 0.23631 0.00000 0.76250 0.00119 0.76369 H 9 0.23227 0.00000 0.76684 0.00089 0.76773 H 10 0.23243 0.00000 0.76668 0.00088 0.76757 H 11 0.23659 0.00000 0.76221 0.00120 0.76341 H 12 0.23767 0.00000 0.76150 0.00082 0.76233 H 13 0.24600 0.00000 0.75315 0.00085 0.75400 H 14 0.24600 0.00000 0.75315 0.00085 0.75400 ======================================================================= * Total * 0.00000 13.99451 35.90280 0.10269 50.00000 Natural Population -------------------------------------------------------- Core 13.99451 ( 99.9608% of 14) Valence 35.90280 ( 99.7300% of 36) Natural Minimal Basis 49.89731 ( 99.7946% of 50) Natural Rydberg Basis 0.10269 ( 0.2054% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.58) C 2 [core]2S( 0.91)2p( 3.08)3p( 0.01) C 3 [core]2S( 0.98)2p( 3.28)3p( 0.01) C 4 [core]2S( 0.97)2p( 2.99)3p( 0.01) N 5 [core]2S( 1.44)2p( 4.01)3p( 0.01)3d( 0.01) C 6 [core]2S( 0.97)2p( 2.99)3p( 0.01) C 7 [core]2S( 0.98)2p( 3.28)3p( 0.01) H 8 1S( 0.76) H 9 1S( 0.77) H 10 1S( 0.77) H 11 1S( 0.76) H 12 1S( 0.76) H 13 1S( 0.75) H 14 1S( 0.75) 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 46.91908 3.08092 7 14 0 4 3 3 0.46 2(2) 1.90 46.91908 3.08092 7 14 0 4 3 3 0.46 3(1) 1.80 46.91908 3.08092 7 14 0 4 3 3 0.46 4(2) 1.80 46.91908 3.08092 7 14 0 4 3 3 0.46 5(1) 1.70 47.46803 2.53197 7 15 0 3 2 3 0.46 6(2) 1.70 47.46803 2.53197 7 15 0 3 2 3 0.46 7(1) 1.60 48.73528 1.26472 7 17 0 1 0 3 0.44 8(2) 1.60 48.19697 1.80303 7 16 0 2 1 3 0.42 9(3) 1.60 48.73528 1.26472 7 17 0 1 0 3 0.44 10(4) 1.60 48.19697 1.80303 7 16 0 2 1 3 0.42 11(5) 1.60 48.73528 1.26472 7 17 0 1 0 3 0.44 12(6) 1.60 48.19697 1.80303 7 16 0 2 1 3 0.42 13(7) 1.60 48.73528 1.26472 7 17 0 1 0 3 0.44 14(8) 1.60 48.19697 1.80303 7 16 0 2 1 3 0.42 15(9) 1.60 48.73528 1.26472 7 17 0 1 0 3 0.44 16(1) 1.50 48.73528 1.26472 7 17 0 1 0 3 0.44 17(2) 1.50 48.19697 1.80303 7 16 0 2 1 3 0.42 18(3) 1.50 48.73528 1.26472 7 17 0 1 0 3 0.44 19(4) 1.50 48.19697 1.80303 7 16 0 2 1 3 0.42 20(5) 1.50 48.73528 1.26472 7 17 0 1 0 3 0.44 21(6) 1.50 48.19697 1.80303 7 16 0 2 1 3 0.42 22(7) 1.50 48.73528 1.26472 7 17 0 1 0 3 0.44 23(8) 1.50 48.19697 1.80303 7 16 0 2 1 3 0.42 24(9) 1.50 48.73528 1.26472 7 17 0 1 0 3 0.44 25(1) 1.60 48.73528 1.26472 7 17 0 1 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 13.99453 ( 99.961% of 14) Valence Lewis 34.74075 ( 96.502% of 36) ================== ============================ Total Lewis 48.73528 ( 97.471% of 50) ----------------------------------------------------- Valence non-Lewis 1.19721 ( 2.394% of 50) Rydberg non-Lewis 0.06751 ( 0.135% of 50) ================== ============================ Total non-Lewis 1.26472 ( 2.529% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98535) BD ( 1) C 1 - C 2 ( 49.04%) 0.7003* C 1 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0003 0.5144 -0.0074 0.0003 0.0003 0.0018 0.8572 0.0011 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0192 -0.0104 ( 50.96%) 0.7138* C 2 s( 30.96%)p 2.23( 69.00%)d 0.00( 0.03%) -0.0001 0.5564 0.0040 -0.0016 0.0002 0.0008 -0.8306 0.0106 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0153 -0.0104 2. (1.99153) BD ( 1) C 1 - H 12 ( 61.88%) 0.7867* C 1 s( 24.66%)p 3.05( 75.28%)d 0.00( 0.06%) -0.0000 0.4966 0.0014 -0.0002 0.8147 -0.0098 -0.2980 -0.0142 0.0000 0.0000 -0.0126 -0.0000 -0.0000 0.0174 -0.0118 ( 38.12%) 0.6174* H 12 s(100.00%) 1.0000 0.0004 3. (1.98180) BD ( 1) C 1 - H 13 ( 62.19%) 0.7886* C 1 s( 24.42%)p 3.09( 75.52%)d 0.00( 0.06%) -0.0000 0.4941 0.0022 -0.0000 -0.4095 0.0058 -0.2961 -0.0139 0.7068 -0.0013 0.0064 -0.0170 -0.0102 0.0035 0.0127 ( 37.81%) 0.6149* H 13 s(100.00%) 1.0000 0.0007 4. (1.98180) BD ( 1) C 1 - H 14 ( 62.19%) 0.7886* C 1 s( 24.42%)p 3.09( 75.52%)d 0.00( 0.06%) -0.0000 0.4941 0.0022 -0.0000 -0.4095 0.0058 -0.2961 -0.0139 -0.7068 0.0013 0.0064 0.0170 0.0102 0.0035 0.0127 ( 37.81%) 0.6149* H 14 s(100.00%) 1.0000 0.0007 5. (1.97972) BD ( 1) C 2 - C 3 ( 50.68%) 0.7119* C 2 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) -0.0001 0.5869 -0.0031 0.0009 -0.7075 -0.0133 0.3928 -0.0105 0.0000 0.0000 -0.0149 0.0000 0.0000 0.0081 -0.0108 ( 49.32%) 0.7023* C 3 s( 35.02%)p 1.85( 64.94%)d 0.00( 0.04%) 0.0000 0.5917 -0.0055 0.0019 0.6907 -0.0024 -0.4145 -0.0240 0.0000 0.0000 -0.0138 0.0000 0.0000 0.0094 -0.0117 6. (1.98003) BD ( 1) C 2 - C 7 ( 50.70%) 0.7120* C 2 s( 34.56%)p 1.89( 65.40%)d 0.00( 0.04%) -0.0001 0.5879 -0.0019 0.0008 0.7062 0.0138 0.3938 -0.0106 0.0000 0.0000 0.0149 0.0000 0.0000 0.0078 -0.0105 ( 49.30%) 0.7022* C 7 s( 35.05%)p 1.85( 64.90%)d 0.00( 0.04%) -0.0000 0.5920 -0.0055 0.0018 -0.6910 0.0022 -0.4134 -0.0254 0.0000 0.0000 0.0137 0.0000 0.0000 0.0096 -0.0116 7. (1.63390) BD ( 2) C 2 - C 7 ( 47.21%) 0.6871* 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 0.9998 -0.0073 0.0000 0.0110 0.0172 0.0000 0.0000 ( 52.79%) 0.7265* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0103 0.0000 -0.0182 0.0018 0.0000 0.0000 8. (1.98806) BD ( 1) C 3 - C 4 ( 51.36%) 0.7167* C 3 s( 34.64%)p 1.89( 65.32%)d 0.00( 0.04%) -0.0001 0.5885 -0.0092 0.0003 -0.0192 -0.0278 0.8074 0.0145 0.0000 0.0000 0.0019 0.0000 0.0000 -0.0167 -0.0109 ( 48.64%) 0.6974* C 4 s( 36.79%)p 1.72( 63.17%)d 0.00( 0.05%) 0.0001 0.6065 -0.0023 0.0022 -0.0013 -0.0290 -0.7941 -0.0157 0.0000 0.0000 -0.0012 0.0000 0.0000 -0.0191 -0.0101 9. (1.65881) BD ( 2) C 3 - C 4 ( 52.78%) 0.7265* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0132 0.0000 0.0098 0.0153 0.0000 0.0000 ( 47.22%) 0.6872* 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 0.9995 -0.0223 0.0000 0.0091 -0.0189 0.0000 0.0000 10. (1.98270) BD ( 1) C 3 - H 11 ( 61.96%) 0.7872* C 3 s( 30.31%)p 2.30( 69.64%)d 0.00( 0.06%) 0.0004 -0.5504 -0.0112 0.0019 0.7220 -0.0060 0.4182 -0.0111 0.0000 0.0000 -0.0173 0.0000 0.0000 -0.0099 0.0127 ( 38.04%) 0.6167* H 11 s(100.00%) -1.0000 -0.0023 11. (1.98828) BD ( 1) C 4 - N 5 ( 40.97%) 0.6401* C 4 s( 29.62%)p 2.37( 70.27%)d 0.00( 0.12%) -0.0000 0.5438 -0.0213 -0.0019 0.7274 0.0148 0.4122 0.0589 0.0000 0.0000 0.0235 0.0000 0.0000 0.0178 -0.0169 ( 59.03%) 0.7683* N 5 s( 32.91%)p 2.04( 67.02%)d 0.00( 0.07%) -0.0001 0.5735 -0.0103 -0.0001 -0.7065 -0.0207 -0.4128 0.0176 0.0000 0.0000 0.0220 0.0000 0.0000 -0.0012 -0.0145 12. (1.98616) BD ( 1) C 4 - H 10 ( 61.85%) 0.7865* C 4 s( 33.54%)p 1.98( 66.39%)d 0.00( 0.07%) 0.0004 -0.5790 -0.0145 0.0010 0.6839 -0.0235 -0.4423 -0.0047 0.0000 0.0000 0.0197 0.0000 0.0000 -0.0115 0.0116 ( 38.15%) 0.6177* H 10 s(100.00%) -1.0000 -0.0026 13. (1.98820) BD ( 1) N 5 - C 6 ( 59.03%) 0.7683* N 5 s( 32.91%)p 2.04( 67.02%)d 0.00( 0.07%) -0.0001 0.5736 -0.0103 -0.0001 0.7065 0.0207 -0.4128 0.0176 0.0000 0.0000 -0.0220 0.0000 0.0000 -0.0013 -0.0145 ( 40.97%) 0.6400* C 6 s( 29.60%)p 2.37( 70.28%)d 0.00( 0.12%) -0.0000 0.5437 -0.0213 -0.0018 -0.7273 -0.0147 0.4125 0.0589 0.0000 0.0000 -0.0235 0.0000 0.0000 0.0178 -0.0169 14. (1.71505) BD ( 2) N 5 - C 6 ( 58.34%) 0.7638* N 5 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0108 0.0000 0.0067 -0.0368 0.0000 0.0000 ( 41.66%) 0.6454* C 6 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 0.9994 -0.0235 0.0000 -0.0270 0.0036 0.0000 0.0000 15. (1.98821) BD ( 1) C 6 - C 7 ( 48.64%) 0.6974* C 6 s( 36.82%)p 1.71( 63.13%)d 0.00( 0.05%) 0.0001 0.6068 -0.0023 0.0022 0.0013 0.0289 -0.7939 -0.0158 0.0000 0.0000 0.0012 0.0000 0.0000 -0.0191 -0.0102 ( 51.36%) 0.7166* C 7 s( 34.53%)p 1.89( 65.43%)d 0.00( 0.04%) -0.0001 0.5876 -0.0088 0.0002 0.0195 0.0280 0.8080 0.0154 0.0000 0.0000 -0.0018 0.0000 0.0000 -0.0169 -0.0110 16. (1.98616) BD ( 1) C 6 - H 9 ( 61.84%) 0.7864* C 6 s( 33.52%)p 1.98( 66.41%)d 0.00( 0.07%) -0.0004 0.5788 0.0145 -0.0010 0.6839 -0.0236 0.4425 0.0048 0.0000 0.0000 0.0197 0.0000 0.0000 0.0115 -0.0116 ( 38.16%) 0.6177* H 9 s(100.00%) 1.0000 0.0026 17. (1.98277) BD ( 1) C 7 - H 8 ( 61.96%) 0.7871* C 7 s( 30.37%)p 2.29( 69.57%)d 0.00( 0.06%) -0.0004 0.5510 0.0109 -0.0018 0.7217 -0.0061 -0.4180 0.0111 0.0000 0.0000 -0.0174 0.0000 0.0000 0.0100 -0.0126 ( 38.04%) 0.6168* H 8 s(100.00%) 1.0000 0.0024 18. (1.99940) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0003 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99908) CR ( 1) C 2 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 20. (1.99905) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0003 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 21. (1.99920) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 22. (1.99955) CR ( 1) N 5 s(100.00%) 1.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 23. (1.99920) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 24. (1.99905) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 25. (1.94222) LP ( 1) N 5 s( 34.19%)p 1.92( 65.74%)d 0.00( 0.07%) -0.0001 0.5846 0.0121 0.0002 -0.0000 0.0000 0.8106 -0.0182 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0235 0.0122 26. (0.00239) RY*( 1) C 1 s( 0.00%)p 1.00( 91.76%)d 0.09( 8.24%) 0.0000 -0.0020 0.0020 0.0007 0.0172 0.9577 -0.0009 -0.0106 -0.0000 -0.0000 0.2861 0.0000 0.0000 -0.0134 0.0182 27. (0.00049) RY*( 2) C 1 s( 0.00%)p 1.00( 33.14%)d 2.02( 66.86%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0162 0.5755 -0.0000 0.1454 0.8046 -0.0000 -0.0000 28. (0.00029) RY*( 3) C 1 s( 11.22%)p 7.87( 88.30%)d 0.04( 0.48%) -0.0000 -0.0187 0.3343 0.0074 0.0012 -0.0070 0.0152 -0.9396 -0.0000 -0.0000 -0.0191 0.0000 0.0000 -0.0348 0.0564 29. (0.00003) RY*( 4) C 1 s( 0.00%)p 1.00( 61.14%)d 0.64( 38.86%) 30. (0.00001) RY*( 5) C 1 s( 88.80%)p 0.13( 11.16%)d 0.00( 0.04%) 31. (0.00002) RY*( 6) C 1 s( 7.92%)p 0.02( 0.13%)d11.60( 91.95%) 32. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 5.79%)d16.27( 94.21%) 33. (0.00001) RY*( 8) C 1 s( 91.99%)p 0.00( 0.03%)d 0.09( 7.98%) 34. (0.00000) RY*( 9) C 1 s( 0.01%)p99.99( 8.23%)d99.99( 91.76%) 35. (0.00001) RY*(10) C 1 s( 0.08%)p 5.96( 0.51%)d99.99( 99.41%) 36. (0.00560) RY*( 1) C 2 s( 2.53%)p36.26( 91.72%)d 2.27( 5.75%) -0.0000 -0.0059 0.1589 -0.0024 -0.0005 0.0098 -0.0200 -0.9574 -0.0000 -0.0000 0.0054 -0.0000 -0.0000 0.2385 0.0250 37. (0.00359) RY*( 2) C 2 s( 0.07%)p99.99( 95.85%)d61.43( 4.09%) 0.0000 0.0009 0.0256 0.0027 0.0145 -0.9789 -0.0004 -0.0048 -0.0000 -0.0000 0.2019 -0.0000 -0.0000 -0.0016 0.0096 38. (0.00143) RY*( 3) C 2 s( 0.00%)p 1.00( 77.53%)d 0.29( 22.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 0.8804 0.0000 -0.1194 -0.4588 0.0000 0.0000 39. (0.00064) RY*( 4) C 2 s( 0.00%)p 1.00( 1.78%)d55.33( 98.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0099 0.1329 0.0000 0.9911 -0.0033 0.0000 0.0000 40. (0.00038) RY*( 5) C 2 s( 84.86%)p 0.03( 2.85%)d 0.14( 12.30%) 0.0000 0.0030 0.9203 0.0397 -0.0096 0.0934 0.0085 0.1400 0.0000 0.0000 0.3350 0.0000 0.0000 -0.0697 0.0765 41. (0.00023) RY*( 6) C 2 s( 12.10%)p 0.29( 3.54%)d 6.97( 84.37%) 0.0000 -0.0001 0.3476 0.0130 0.0225 -0.1804 0.0029 0.0477 -0.0000 -0.0000 -0.9176 -0.0000 -0.0000 -0.0072 -0.0403 42. (0.00009) RY*( 7) C 2 s( 0.00%)p 1.00( 20.74%)d 3.82( 79.26%) 43. (0.00006) RY*( 8) C 2 s( 33.52%)p 0.10( 3.45%)d 1.88( 63.03%) 44. (0.00004) RY*( 9) C 2 s( 39.42%)p 0.07( 2.68%)d 1.47( 57.90%) 45. (0.00001) RY*(10) C 2 s( 27.55%)p 0.00( 0.01%)d 2.63( 72.44%) 46. (0.00411) RY*( 1) C 3 s( 0.05%)p99.99( 92.38%)d99.99( 7.57%) -0.0000 0.0081 0.0178 0.0126 0.0261 0.6456 0.0074 0.7115 0.0000 0.0000 0.2085 0.0000 0.0000 0.1789 -0.0139 47. (0.00180) RY*( 2) C 3 s( 0.10%)p99.99( 97.83%)d20.58( 2.07%) -0.0000 -0.0108 0.0251 -0.0160 0.0107 -0.7289 -0.0266 0.6679 -0.0000 -0.0000 -0.1064 -0.0000 -0.0000 0.0965 -0.0047 48. (0.00053) RY*( 3) C 3 s( 0.00%)p 1.00( 21.27%)d 3.70( 78.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0116 0.4611 0.0000 0.5411 -0.7032 0.0000 0.0000 49. (0.00031) RY*( 4) C 3 s( 95.04%)p 0.00( 0.29%)d 0.05( 4.68%) -0.0000 0.0045 0.9645 0.1417 0.0063 0.0364 0.0133 -0.0362 0.0000 0.0000 -0.1740 0.0000 0.0000 0.1125 0.0622 50. (0.00023) RY*( 5) C 3 s( 0.00%)p 1.00( 65.66%)d 0.52( 34.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.8103 0.0000 0.0661 0.5823 0.0000 0.0000 51. (0.00007) RY*( 6) C 3 s( 5.41%)p 0.89( 4.84%)d16.58( 89.75%) 52. (0.00006) RY*( 7) C 3 s( 13.50%)p 0.26( 3.53%)d 6.15( 82.98%) 53. (0.00003) RY*( 8) C 3 s( 56.15%)p 0.02( 1.05%)d 0.76( 42.80%) 54. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 13.10%)d 6.63( 86.90%) 55. (0.00001) RY*(10) C 3 s( 29.79%)p 0.01( 0.19%)d 2.35( 70.02%) 56. (0.00582) RY*( 1) C 4 s( 0.83%)p99.99( 85.19%)d16.75( 13.97%) 0.0000 0.0175 0.0818 -0.0368 0.0099 -0.7767 0.0558 -0.4955 -0.0000 -0.0000 0.2979 -0.0000 -0.0000 -0.2246 0.0238 57. (0.00448) RY*( 2) C 4 s( 1.64%)p58.12( 95.04%)d 2.03( 3.32%) -0.0000 -0.0192 0.1162 0.0498 -0.0387 -0.4578 -0.0140 0.8598 -0.0000 -0.0000 0.1731 -0.0000 -0.0000 -0.0569 -0.0016 58. (0.00096) RY*( 3) C 4 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 -0.0435 0.0000 0.6166 0.7860 0.0000 0.0000 59. (0.00055) RY*( 4) C 4 s( 20.24%)p 0.58( 11.74%)d 3.36( 68.03%) 0.0000 0.0036 0.4431 -0.0774 0.0096 0.3409 0.0069 0.0322 -0.0000 -0.0000 0.2070 -0.0000 -0.0000 -0.7984 0.0022 60. (0.00035) RY*( 5) C 4 s( 0.00%)p 1.00( 85.57%)d 0.17( 14.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0139 0.9249 0.0000 0.3220 -0.2016 0.0000 0.0000 61. (0.00024) RY*( 6) C 4 s( 63.98%)p 0.04( 2.47%)d 0.52( 33.55%) 0.0000 0.0084 0.7918 0.1133 0.0372 -0.1374 0.0039 -0.0666 0.0000 0.0000 -0.5081 0.0000 0.0000 0.2363 0.1464 62. (0.00007) RY*( 7) C 4 s( 52.72%)p 0.03( 1.58%)d 0.87( 45.70%) 63. (0.00001) RY*( 8) C 4 s( 57.45%)p 0.06( 3.63%)d 0.68( 38.92%) 64. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 14.28%)d 6.00( 85.72%) 65. (0.00001) RY*(10) C 4 s( 3.19%)p 0.17( 0.53%)d30.16( 96.28%) 66. (0.00380) RY*( 1) N 5 s( 0.61%)p99.99( 95.14%)d 6.95( 4.25%) 0.0000 0.0124 0.0771 -0.0048 0.0000 -0.0018 -0.0264 -0.9750 -0.0000 -0.0000 -0.0011 -0.0000 -0.0000 -0.2051 0.0208 67. (0.00159) RY*( 2) N 5 s( 0.00%)p 1.00( 97.45%)d 0.03( 2.55%) 0.0000 0.0000 0.0005 -0.0002 -0.0239 0.9869 -0.0001 -0.0018 0.0000 0.0000 0.1598 0.0000 0.0000 -0.0005 0.0002 68. (0.00042) RY*( 3) N 5 s( 0.00%)p 1.00( 0.69%)d99.99( 99.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.0827 0.0000 0.9962 -0.0276 0.0000 0.0000 69. (0.00027) RY*( 4) N 5 s( 0.00%)p 1.00( 90.07%)d 0.11( 9.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0208 0.9488 0.0000 -0.0873 -0.3027 0.0000 0.0000 70. (0.00008) RY*( 5) N 5 s( 0.00%)p 1.00( 2.65%)d36.72( 97.35%) 71. (0.00005) RY*( 6) N 5 s( 75.94%)p 0.01( 1.12%)d 0.30( 22.94%) 72. (0.00001) RY*( 7) N 5 s( 98.94%)p 0.00( 0.02%)d 0.01( 1.04%) 73. (0.00001) RY*( 8) N 5 s( 1.62%)p 2.34( 3.79%)d58.53( 94.60%) 74. (0.00000) RY*( 9) N 5 s( 0.00%)p 1.00( 9.37%)d 9.67( 90.63%) 75. (0.00001) RY*(10) N 5 s( 22.89%)p 0.00( 0.05%)d 3.37( 77.06%) 76. (0.00582) RY*( 1) C 6 s( 0.91%)p93.67( 84.95%)d15.60( 14.15%) 0.0000 0.0173 0.0864 -0.0362 -0.0092 0.7832 0.0556 -0.4826 -0.0000 -0.0000 -0.3002 -0.0000 -0.0000 -0.2253 0.0240 77. (0.00449) RY*( 2) C 6 s( 1.63%)p58.43( 95.28%)d 1.89( 3.09%) -0.0000 -0.0195 0.1156 0.0506 0.0388 0.4465 -0.0149 0.8670 0.0000 0.0000 -0.1676 0.0000 0.0000 -0.0530 -0.0021 78. (0.00105) RY*( 3) C 6 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 0.0045 0.0000 -0.6436 0.7651 0.0000 0.0000 79. (0.00054) RY*( 4) C 6 s( 18.45%)p 0.65( 11.99%)d 3.77( 69.56%) 0.0000 0.0034 0.4226 -0.0768 -0.0087 -0.3443 0.0069 0.0348 -0.0000 -0.0000 -0.2172 -0.0000 -0.0000 -0.8052 -0.0005 80. (0.00037) RY*( 5) C 6 s( 0.00%)p 1.00( 86.35%)d 0.16( 13.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0151 0.9291 0.0000 -0.2802 -0.2407 0.0000 0.0000 81. (0.00024) RY*( 6) C 6 s( 65.12%)p 0.03( 2.21%)d 0.50( 32.67%) 0.0000 0.0085 0.7982 0.1183 -0.0375 0.1281 0.0041 -0.0656 0.0000 0.0000 0.5093 0.0000 0.0000 0.2130 0.1481 82. (0.00007) RY*( 7) C 6 s( 53.80%)p 0.03( 1.56%)d 0.83( 44.65%) 83. (0.00001) RY*( 8) C 6 s( 56.88%)p 0.06( 3.66%)d 0.69( 39.46%) 84. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 13.68%)d 6.31( 86.32%) 85. (0.00001) RY*(10) C 6 s( 3.27%)p 0.16( 0.53%)d29.46( 96.20%) 86. (0.00400) RY*( 1) C 7 s( 0.01%)p99.99( 92.14%)d99.99( 7.84%) 0.0000 0.0086 -0.0050 0.0070 -0.0262 -0.6767 0.0078 0.6803 0.0000 0.0000 -0.2209 0.0000 0.0000 0.1715 -0.0139 87. (0.00176) RY*( 2) C 7 s( 0.11%)p99.99( 98.36%)d14.26( 1.54%) 0.0000 0.0103 0.0147 0.0275 0.0125 -0.7004 0.0281 -0.7015 -0.0000 -0.0000 -0.0846 -0.0000 -0.0000 -0.0901 0.0095 88. (0.00054) RY*( 3) C 7 s( 0.00%)p 1.00( 22.35%)d 3.47( 77.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0036 0.4727 0.0000 -0.5378 -0.6981 0.0000 0.0000 89. (0.00029) RY*( 4) C 7 s( 94.43%)p 0.00( 0.04%)d 0.06( 5.53%) 0.0000 0.0041 0.9613 0.1421 -0.0074 -0.0126 0.0129 0.0001 0.0000 0.0000 0.1491 0.0000 0.0000 0.1680 0.0698 90. (0.00025) RY*( 5) C 7 s( 0.00%)p 1.00( 68.70%)d 0.46( 31.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0076 0.8288 0.0000 0.0023 0.5595 0.0000 0.0000 91. (0.00006) RY*( 6) C 7 s( 3.87%)p 1.41( 5.45%)d23.41( 90.68%) 92. (0.00007) RY*( 7) C 7 s( 8.22%)p 0.42( 3.47%)d10.74( 88.31%) 93. (0.00003) RY*( 8) C 7 s( 60.43%)p 0.01( 0.43%)d 0.65( 39.13%) 94. (0.00001) RY*( 9) C 7 s( 0.00%)p 1.00( 8.99%)d10.13( 91.01%) 95. (0.00001) RY*(10) C 7 s( 32.96%)p 0.01( 0.21%)d 2.03( 66.83%) 96. (0.00119) RY*( 1) H 8 s(100.00%) -0.0024 1.0000 97. (0.00090) RY*( 1) H 9 s(100.00%) -0.0026 1.0000 98. (0.00089) RY*( 1) H 10 s(100.00%) -0.0026 1.0000 99. (0.00121) RY*( 1) H 11 s(100.00%) -0.0023 1.0000 100. (0.00082) RY*( 1) H 12 s(100.00%) -0.0004 1.0000 101. (0.00085) RY*( 1) H 13 s(100.00%) -0.0007 1.0000 102. (0.00085) RY*( 1) H 14 s(100.00%) -0.0007 1.0000 103. (0.01352) BD*( 1) C 1 - C 2 ( 50.96%) 0.7138* C 1 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0003 0.5144 -0.0074 0.0003 0.0003 0.0018 0.8572 0.0011 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0192 -0.0104 ( 49.04%) -0.7003* C 2 s( 30.96%)p 2.23( 69.00%)d 0.00( 0.03%) -0.0001 0.5564 0.0040 -0.0016 0.0002 0.0008 -0.8306 0.0106 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0153 -0.0104 104. (0.00384) BD*( 1) C 1 - H 12 ( 38.12%) 0.6174* C 1 s( 24.66%)p 3.05( 75.28%)d 0.00( 0.06%) 0.0000 -0.4966 -0.0014 0.0002 -0.8147 0.0098 0.2980 0.0142 -0.0000 -0.0000 0.0126 0.0000 0.0000 -0.0174 0.0118 ( 61.88%) -0.7867* H 12 s(100.00%) -1.0000 -0.0004 105. (0.00631) BD*( 1) C 1 - H 13 ( 37.81%) 0.6149* C 1 s( 24.42%)p 3.09( 75.52%)d 0.00( 0.06%) 0.0000 -0.4941 -0.0022 0.0000 0.4095 -0.0058 0.2961 0.0139 -0.7068 0.0013 -0.0064 0.0170 0.0102 -0.0035 -0.0127 ( 62.19%) -0.7886* H 13 s(100.00%) -1.0000 -0.0007 106. (0.00631) BD*( 1) C 1 - H 14 ( 37.81%) 0.6149* C 1 s( 24.42%)p 3.09( 75.52%)d 0.00( 0.06%) 0.0000 -0.4941 -0.0022 0.0000 0.4095 -0.0058 0.2961 0.0139 0.7068 -0.0013 -0.0064 -0.0170 -0.0102 -0.0035 -0.0127 ( 62.19%) -0.7886* H 14 s(100.00%) -1.0000 -0.0007 107. (0.02061) BD*( 1) C 2 - C 3 ( 49.32%) 0.7023* C 2 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0001 -0.5869 0.0031 -0.0009 0.7075 0.0133 -0.3928 0.0105 -0.0000 -0.0000 0.0149 -0.0000 -0.0000 -0.0081 0.0108 ( 50.68%) -0.7119* C 3 s( 35.02%)p 1.85( 64.94%)d 0.00( 0.04%) -0.0000 -0.5917 0.0055 -0.0019 -0.6907 0.0024 0.4145 0.0240 -0.0000 -0.0000 0.0138 -0.0000 -0.0000 -0.0094 0.0117 108. (0.01994) BD*( 1) C 2 - C 7 ( 49.30%) 0.7022* C 2 s( 34.56%)p 1.89( 65.40%)d 0.00( 0.04%) 0.0001 -0.5879 0.0019 -0.0008 -0.7062 -0.0138 -0.3938 0.0106 -0.0000 -0.0000 -0.0149 -0.0000 -0.0000 -0.0078 0.0105 ( 50.70%) -0.7120* C 7 s( 35.05%)p 1.85( 64.90%)d 0.00( 0.04%) 0.0000 -0.5920 0.0055 -0.0018 0.6910 -0.0022 0.4134 0.0254 -0.0000 -0.0000 -0.0137 -0.0000 -0.0000 -0.0096 0.0116 109. (0.32664) BD*( 2) C 2 - C 7 ( 52.79%) 0.7265* 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 0.9998 -0.0073 0.0000 0.0110 0.0172 0.0000 0.0000 ( 47.21%) -0.6871* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0103 0.0000 -0.0182 0.0018 0.0000 0.0000 110. (0.02113) BD*( 1) C 3 - C 4 ( 48.64%) 0.6974* C 3 s( 34.64%)p 1.89( 65.32%)d 0.00( 0.04%) 0.0001 -0.5885 0.0092 -0.0003 0.0192 0.0278 -0.8074 -0.0145 -0.0000 -0.0000 -0.0019 -0.0000 -0.0000 0.0167 0.0109 ( 51.36%) -0.7167* C 4 s( 36.79%)p 1.72( 63.17%)d 0.00( 0.05%) -0.0001 -0.6065 0.0023 -0.0022 0.0013 0.0290 0.7941 0.0157 -0.0000 -0.0000 0.0012 -0.0000 -0.0000 0.0191 0.0101 111. (0.29502) BD*( 2) C 3 - C 4 ( 47.22%) 0.6872* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0132 -0.0000 -0.0098 -0.0153 -0.0000 -0.0000 ( 52.78%) -0.7265* 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 -0.9995 0.0223 -0.0000 -0.0091 0.0189 -0.0000 -0.0000 112. (0.01303) BD*( 1) C 3 - H 11 ( 38.04%) 0.6167* C 3 s( 30.31%)p 2.30( 69.64%)d 0.00( 0.06%) -0.0004 0.5504 0.0112 -0.0019 -0.7220 0.0060 -0.4182 0.0111 -0.0000 -0.0000 0.0173 -0.0000 -0.0000 0.0099 -0.0127 ( 61.96%) -0.7872* H 11 s(100.00%) 1.0000 0.0023 113. (0.01249) BD*( 1) C 4 - N 5 ( 59.03%) 0.7683* C 4 s( 29.62%)p 2.37( 70.27%)d 0.00( 0.12%) -0.0000 0.5438 -0.0213 -0.0019 0.7274 0.0148 0.4122 0.0589 0.0000 0.0000 0.0235 0.0000 0.0000 0.0178 -0.0169 ( 40.97%) -0.6401* N 5 s( 32.91%)p 2.04( 67.02%)d 0.00( 0.07%) -0.0001 0.5735 -0.0103 -0.0001 -0.7065 -0.0207 -0.4128 0.0176 0.0000 0.0000 0.0220 0.0000 0.0000 -0.0012 -0.0145 114. (0.01451) BD*( 1) C 4 - H 10 ( 38.15%) 0.6177* C 4 s( 33.54%)p 1.98( 66.39%)d 0.00( 0.07%) -0.0004 0.5790 0.0145 -0.0010 -0.6839 0.0235 0.4423 0.0047 -0.0000 -0.0000 -0.0197 -0.0000 -0.0000 0.0115 -0.0116 ( 61.85%) -0.7865* H 10 s(100.00%) 1.0000 0.0026 115. (0.01247) BD*( 1) N 5 - C 6 ( 40.97%) 0.6400* N 5 s( 32.91%)p 2.04( 67.02%)d 0.00( 0.07%) 0.0001 -0.5736 0.0103 0.0001 -0.7065 -0.0207 0.4128 -0.0176 -0.0000 -0.0000 0.0220 -0.0000 -0.0000 0.0013 0.0145 ( 59.03%) -0.7683* C 6 s( 29.60%)p 2.37( 70.28%)d 0.00( 0.12%) 0.0000 -0.5437 0.0213 0.0018 0.7273 0.0147 -0.4125 -0.0589 -0.0000 -0.0000 0.0235 -0.0000 -0.0000 -0.0178 0.0169 116. (0.38228) BD*( 2) N 5 - C 6 ( 41.66%) 0.6454* N 5 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9992 -0.0108 -0.0000 -0.0067 0.0368 -0.0000 -0.0000 ( 58.34%) -0.7638* C 6 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 -0.9994 0.0235 -0.0000 0.0270 -0.0036 -0.0000 -0.0000 117. (0.02129) BD*( 1) C 6 - C 7 ( 51.36%) 0.7166* C 6 s( 36.82%)p 1.71( 63.13%)d 0.00( 0.05%) 0.0001 0.6068 -0.0023 0.0022 0.0013 0.0289 -0.7939 -0.0158 0.0000 0.0000 0.0012 0.0000 0.0000 -0.0191 -0.0102 ( 48.64%) -0.6974* C 7 s( 34.53%)p 1.89( 65.43%)d 0.00( 0.04%) -0.0001 0.5876 -0.0088 0.0002 0.0195 0.0280 0.8080 0.0154 0.0000 0.0000 -0.0018 0.0000 0.0000 -0.0169 -0.0110 118. (0.01454) BD*( 1) C 6 - H 9 ( 38.16%) 0.6177* C 6 s( 33.52%)p 1.98( 66.41%)d 0.00( 0.07%) 0.0004 -0.5788 -0.0145 0.0010 -0.6839 0.0236 -0.4425 -0.0048 -0.0000 -0.0000 -0.0197 -0.0000 -0.0000 -0.0115 0.0116 ( 61.84%) -0.7864* H 9 s(100.00%) -1.0000 -0.0026 119. (0.01327) BD*( 1) C 7 - H 8 ( 38.04%) 0.6168* C 7 s( 30.37%)p 2.29( 69.57%)d 0.00( 0.06%) 0.0004 -0.5510 -0.0109 0.0018 -0.7217 0.0061 0.4180 -0.0111 -0.0000 -0.0000 0.0174 -0.0000 -0.0000 -0.0100 0.0126 ( 61.96%) -0.7871* H 8 s(100.00%) -1.0000 -0.0024 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 ======================================================================================== 2. BD ( 1) C 1 - H 12 90.0 340.5 90.0 338.8 1.7 -- -- -- 3. BD ( 1) C 1 - H 13 35.3 215.3 35.8 217.5 1.4 -- -- -- 4. BD ( 1) C 1 - H 14 144.7 215.3 144.2 217.5 1.4 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 150.0 90.0 152.1 2.1 90.0 327.5 2.5 6. BD ( 1) C 2 - C 7 90.0 30.0 90.0 28.0 2.0 90.0 212.5 2.5 7. BD ( 2) C 2 - C 7 90.0 30.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 90.0 90.0 93.3 3.3 90.0 267.9 2.1 9. BD ( 2) C 3 - C 4 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 11. BD ( 1) C 4 - N 5 90.0 30.0 90.0 32.4 2.4 90.0 208.5 1.5 12. BD ( 1) C 4 - H 10 90.0 150.0 90.0 145.9 4.1 -- -- -- 13. BD ( 1) N 5 - C 6 90.0 330.0 90.0 331.5 1.5 90.0 147.6 2.4 14. BD ( 2) N 5 - C 6 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) C 6 - C 7 90.0 270.0 90.0 272.1 2.1 90.0 86.7 3.3 16. BD ( 1) C 6 - H 9 90.0 30.0 90.0 34.1 4.1 -- -- -- 25. LP ( 1) N 5 -- -- 90.0 90.0 -- -- -- -- 109. BD*( 2) C 2 - C 7 90.0 30.0 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 3 - C 4 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) N 5 - C 6 90.0 330.0 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 / 46. RY*( 1) C 3 1.24 1.84 0.043 1. BD ( 1) C 1 - C 2 / 86. RY*( 1) C 7 1.18 1.84 0.042 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 2 - C 3 1.27 1.14 0.034 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 2 - C 7 1.27 1.15 0.034 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 3 - C 4 2.28 1.14 0.046 1. BD ( 1) C 1 - C 2 /117. BD*( 1) C 6 - C 7 2.26 1.14 0.045 2. BD ( 1) C 1 - H 12 / 37. RY*( 2) C 2 0.59 1.46 0.026 2. BD ( 1) C 1 - H 12 /107. BD*( 1) C 2 - C 3 3.61 1.05 0.055 3. BD ( 1) C 1 - H 13 / 38. RY*( 3) C 2 0.69 1.46 0.028 3. BD ( 1) C 1 - H 13 /108. BD*( 1) C 2 - C 7 1.60 1.05 0.037 3. BD ( 1) C 1 - H 13 /109. BD*( 2) C 2 - C 7 2.90 0.53 0.038 4. BD ( 1) C 1 - H 14 / 38. RY*( 3) C 2 0.69 1.46 0.028 4. BD ( 1) C 1 - H 14 /108. BD*( 1) C 2 - C 7 1.60 1.05 0.037 4. BD ( 1) C 1 - H 14 /109. BD*( 2) C 2 - C 7 2.90 0.53 0.038 5. BD ( 1) C 2 - C 3 / 26. RY*( 1) C 1 0.78 1.47 0.030 5. BD ( 1) C 2 - C 3 / 56. RY*( 1) C 4 1.69 1.66 0.047 5. BD ( 1) C 2 - C 3 / 86. RY*( 1) C 7 0.83 1.92 0.036 5. BD ( 1) C 2 - C 3 /103. BD*( 1) C 1 - C 2 0.99 1.06 0.029 5. BD ( 1) C 2 - C 3 /104. BD*( 1) C 1 - H 12 0.58 1.14 0.023 5. BD ( 1) C 2 - C 3 /108. BD*( 1) C 2 - C 7 2.57 1.23 0.050 5. BD ( 1) C 2 - C 3 /110. BD*( 1) C 3 - C 4 1.89 1.22 0.043 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 3 - H 11 0.93 1.15 0.029 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 4 - H 10 1.73 1.16 0.040 5. BD ( 1) C 2 - C 3 /119. BD*( 1) C 7 - H 8 1.93 1.15 0.042 6. BD ( 1) C 2 - C 7 / 26. RY*( 1) C 1 0.57 1.47 0.026 6. BD ( 1) C 2 - C 7 / 46. RY*( 1) C 3 0.83 1.92 0.036 6. BD ( 1) C 2 - C 7 / 76. RY*( 1) C 6 1.69 1.67 0.048 6. BD ( 1) C 2 - C 7 /103. BD*( 1) C 1 - C 2 1.00 1.06 0.029 6. BD ( 1) C 2 - C 7 /107. BD*( 1) C 2 - C 3 2.63 1.22 0.051 6. BD ( 1) C 2 - C 7 /112. BD*( 1) C 3 - H 11 1.96 1.15 0.042 6. BD ( 1) C 2 - C 7 /117. BD*( 1) C 6 - C 7 1.93 1.22 0.043 6. BD ( 1) C 2 - C 7 /118. BD*( 1) C 6 - H 9 1.73 1.16 0.040 6. BD ( 1) C 2 - C 7 /119. BD*( 1) C 7 - H 8 0.96 1.15 0.030 7. BD ( 2) C 2 - C 7 / 48. RY*( 3) C 3 0.79 1.88 0.038 7. BD ( 2) C 2 - C 7 / 80. RY*( 5) C 6 1.25 0.98 0.035 7. BD ( 2) C 2 - C 7 / 90. RY*( 5) C 7 0.52 1.24 0.025 7. BD ( 2) C 2 - C 7 /105. BD*( 1) C 1 - H 13 1.95 0.69 0.036 7. BD ( 2) C 2 - C 7 /106. BD*( 1) C 1 - H 14 1.95 0.69 0.036 7. BD ( 2) C 2 - C 7 /111. BD*( 2) C 3 - C 4 16.67 0.26 0.060 7. BD ( 2) C 2 - C 7 /116. BD*( 2) N 5 - C 6 28.14 0.24 0.073 8. BD ( 1) C 3 - C 4 / 36. RY*( 1) C 2 0.98 1.93 0.039 8. BD ( 1) C 3 - C 4 / 37. RY*( 2) C 2 1.70 1.64 0.047 8. BD ( 1) C 3 - C 4 / 67. RY*( 2) N 5 1.04 1.87 0.039 8. BD ( 1) C 3 - C 4 /103. BD*( 1) C 1 - C 2 3.13 1.06 0.052 8. BD ( 1) C 3 - C 4 /107. BD*( 1) C 2 - C 3 2.29 1.22 0.047 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 3 - H 11 1.00 1.15 0.030 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 4 - H 10 0.73 1.16 0.026 9. BD ( 2) C 3 - C 4 / 69. RY*( 4) N 5 0.80 1.16 0.030 9. BD ( 2) C 3 - C 4 /109. BD*( 2) C 2 - C 7 22.64 0.27 0.071 9. BD ( 2) C 3 - C 4 /116. BD*( 2) N 5 - C 6 14.78 0.24 0.054 10. BD ( 1) C 3 - H 11 / 36. RY*( 1) C 2 1.51 1.78 0.046 10. BD ( 1) C 3 - H 11 / 57. RY*( 2) C 4 1.02 1.46 0.035 10. BD ( 1) C 3 - H 11 /107. BD*( 1) C 2 - C 3 0.82 1.07 0.026 10. BD ( 1) C 3 - H 11 /108. BD*( 1) C 2 - C 7 3.78 1.07 0.057 10. BD ( 1) C 3 - H 11 /113. BD*( 1) C 4 - N 5 3.48 0.96 0.052 11. BD ( 1) C 4 - N 5 / 47. RY*( 2) C 3 1.01 1.50 0.035 11. BD ( 1) C 4 - N 5 / 77. RY*( 2) C 6 2.56 1.66 0.058 11. BD ( 1) C 4 - N 5 /110. BD*( 1) C 3 - C 4 0.70 1.27 0.027 11. BD ( 1) C 4 - N 5 /112. BD*( 1) C 3 - H 11 1.93 1.20 0.043 11. BD ( 1) C 4 - N 5 /118. BD*( 1) C 6 - H 9 1.78 1.21 0.041 12. BD ( 1) C 4 - H 10 / 46. RY*( 1) C 3 0.85 1.77 0.035 12. BD ( 1) C 4 - H 10 / 66. RY*( 1) N 5 0.99 1.44 0.034 12. BD ( 1) C 4 - H 10 /107. BD*( 1) C 2 - C 3 3.28 1.07 0.053 12. BD ( 1) C 4 - H 10 /115. BD*( 1) N 5 - C 6 3.34 0.97 0.051 13. BD ( 1) N 5 - C 6 / 57. RY*( 2) C 4 2.54 1.67 0.058 13. BD ( 1) N 5 - C 6 / 87. RY*( 2) C 7 1.01 1.49 0.035 13. BD ( 1) N 5 - C 6 /114. BD*( 1) C 4 - H 10 1.78 1.21 0.042 13. BD ( 1) N 5 - C 6 /117. BD*( 1) C 6 - C 7 0.69 1.27 0.027 13. BD ( 1) N 5 - C 6 /119. BD*( 1) C 7 - H 8 1.94 1.20 0.043 14. BD ( 2) N 5 - C 6 / 58. RY*( 3) C 4 0.73 2.19 0.039 14. BD ( 2) N 5 - C 6 / 60. RY*( 5) C 4 1.02 1.01 0.031 14. BD ( 2) N 5 - C 6 / 90. RY*( 5) C 7 1.04 1.26 0.035 14. BD ( 2) N 5 - C 6 /109. BD*( 2) C 2 - C 7 13.70 0.29 0.057 14. BD ( 2) N 5 - C 6 /111. BD*( 2) C 3 - C 4 20.83 0.29 0.069 15. BD ( 1) C 6 - C 7 / 36. RY*( 1) C 2 1.03 1.93 0.040 15. BD ( 1) C 6 - C 7 / 37. RY*( 2) C 2 1.77 1.64 0.048 15. BD ( 1) C 6 - C 7 / 67. RY*( 2) N 5 1.03 1.87 0.039 15. BD ( 1) C 6 - C 7 /103. BD*( 1) C 1 - C 2 3.12 1.06 0.051 15. BD ( 1) C 6 - C 7 /108. BD*( 1) C 2 - C 7 2.24 1.22 0.047 15. BD ( 1) C 6 - C 7 /118. BD*( 1) C 6 - H 9 0.73 1.16 0.026 15. BD ( 1) C 6 - C 7 /119. BD*( 1) C 7 - H 8 1.00 1.15 0.030 16. BD ( 1) C 6 - H 9 / 66. RY*( 1) N 5 0.99 1.44 0.034 16. BD ( 1) C 6 - H 9 / 86. RY*( 1) C 7 0.90 1.77 0.036 16. BD ( 1) C 6 - H 9 /108. BD*( 1) C 2 - C 7 3.30 1.08 0.053 16. BD ( 1) C 6 - H 9 /113. BD*( 1) C 4 - N 5 3.34 0.97 0.051 17. BD ( 1) C 7 - H 8 / 36. RY*( 1) C 2 1.51 1.78 0.046 17. BD ( 1) C 7 - H 8 / 77. RY*( 2) C 6 1.01 1.45 0.034 17. BD ( 1) C 7 - H 8 /107. BD*( 1) C 2 - C 3 3.74 1.07 0.056 17. BD ( 1) C 7 - H 8 /108. BD*( 1) C 2 - C 7 0.85 1.07 0.027 17. BD ( 1) C 7 - H 8 /115. BD*( 1) N 5 - C 6 3.48 0.96 0.052 17. BD ( 1) C 7 - H 8 /117. BD*( 1) C 6 - C 7 0.51 1.06 0.021 18. CR ( 1) C 1 / 36. RY*( 1) C 2 1.14 11.31 0.102 18. CR ( 1) C 1 /107. BD*( 1) C 2 - C 3 0.54 10.60 0.068 18. CR ( 1) C 1 /108. BD*( 1) C 2 - C 7 0.53 10.60 0.068 19. CR ( 1) C 2 / 28. RY*( 3) C 1 1.05 10.70 0.095 19. CR ( 1) C 2 / 47. RY*( 2) C 3 1.58 10.84 0.117 19. CR ( 1) C 2 / 87. RY*( 2) C 7 1.56 10.83 0.116 19. CR ( 1) C 2 /110. BD*( 1) C 3 - C 4 0.59 10.61 0.071 19. CR ( 1) C 2 /112. BD*( 1) C 3 - H 11 0.59 10.54 0.071 19. CR ( 1) C 2 /117. BD*( 1) C 6 - C 7 0.61 10.61 0.072 19. CR ( 1) C 2 /119. BD*( 1) C 7 - H 8 0.60 10.54 0.071 20. CR ( 1) C 3 / 36. RY*( 1) C 2 0.60 11.31 0.074 20. CR ( 1) C 3 / 37. RY*( 2) C 2 1.79 11.01 0.125 20. CR ( 1) C 3 / 56. RY*( 1) C 4 0.66 11.04 0.076 20. CR ( 1) C 3 / 57. RY*( 2) C 4 1.46 10.99 0.113 20. CR ( 1) C 3 /103. BD*( 1) C 1 - C 2 0.75 10.44 0.079 20. CR ( 1) C 3 /108. BD*( 1) C 2 - C 7 0.80 10.60 0.083 20. CR ( 1) C 3 /114. BD*( 1) C 4 - H 10 0.57 10.53 0.069 21. CR ( 1) C 4 / 46. RY*( 1) C 3 0.62 11.34 0.075 21. CR ( 1) C 4 / 47. RY*( 2) C 3 0.97 10.87 0.091 21. CR ( 1) C 4 / 67. RY*( 2) N 5 0.69 11.29 0.079 21. CR ( 1) C 4 /107. BD*( 1) C 2 - C 3 0.69 10.65 0.077 21. CR ( 1) C 4 /112. BD*( 1) C 3 - H 11 0.65 10.57 0.074 21. CR ( 1) C 4 /115. BD*( 1) N 5 - C 6 0.92 10.54 0.088 22. CR ( 1) N 5 / 56. RY*( 1) C 4 1.81 15.15 0.148 22. CR ( 1) N 5 / 61. RY*( 6) C 4 0.51 15.52 0.079 22. CR ( 1) N 5 / 76. RY*( 1) C 6 1.80 15.16 0.148 22. CR ( 1) N 5 / 81. RY*( 6) C 6 0.50 15.51 0.079 23. CR ( 1) C 6 / 67. RY*( 2) N 5 0.69 11.29 0.079 23. CR ( 1) C 6 / 86. RY*( 1) C 7 0.59 11.35 0.073 23. CR ( 1) C 6 / 87. RY*( 2) C 7 1.12 10.86 0.099 23. CR ( 1) C 6 /108. BD*( 1) C 2 - C 7 0.68 10.65 0.077 23. CR ( 1) C 6 /113. BD*( 1) C 4 - N 5 0.92 10.54 0.088 23. CR ( 1) C 6 /119. BD*( 1) C 7 - H 8 0.65 10.57 0.074 24. CR ( 1) C 7 / 36. RY*( 1) C 2 0.56 11.31 0.071 24. CR ( 1) C 7 / 37. RY*( 2) C 2 1.90 11.01 0.129 24. CR ( 1) C 7 / 76. RY*( 1) C 6 0.62 11.05 0.074 24. CR ( 1) C 7 / 77. RY*( 2) C 6 1.48 10.98 0.114 24. CR ( 1) C 7 /103. BD*( 1) C 1 - C 2 0.75 10.44 0.079 24. CR ( 1) C 7 /107. BD*( 1) C 2 - C 3 0.82 10.60 0.083 24. CR ( 1) C 7 /118. BD*( 1) C 6 - H 9 0.57 10.53 0.069 25. LP ( 1) N 5 / 56. RY*( 1) C 4 2.81 1.32 0.055 25. LP ( 1) N 5 / 76. RY*( 1) C 6 2.80 1.33 0.055 25. LP ( 1) N 5 /110. BD*( 1) C 3 - C 4 6.98 0.88 0.070 25. LP ( 1) N 5 /114. BD*( 1) C 4 - H 10 1.27 0.82 0.029 25. LP ( 1) N 5 /117. BD*( 1) C 6 - C 7 6.96 0.88 0.070 25. LP ( 1) N 5 /118. BD*( 1) C 6 - H 9 1.28 0.82 0.029 109. BD*( 2) C 2 - C 7 / 88. RY*( 3) C 7 0.83 1.60 0.080 109. BD*( 2) C 2 - C 7 / 90. RY*( 5) C 7 0.52 0.97 0.050 109. BD*( 2) C 2 - C 7 /105. BD*( 1) C 1 - H 13 0.73 0.42 0.038 109. BD*( 2) C 2 - C 7 /106. BD*( 1) C 1 - H 14 0.73 0.42 0.038 111. BD*( 2) C 3 - C 4 / 50. RY*( 5) C 3 1.61 1.01 0.094 111. BD*( 2) C 3 - C 4 / 60. RY*( 5) C 4 1.59 0.73 0.079 116. BD*( 2) N 5 - C 6 / 69. RY*( 4) N 5 1.01 0.92 0.062 116. BD*( 2) N 5 - C 6 / 78. RY*( 3) C 6 0.63 1.93 0.071 116. BD*( 2) N 5 - C 6 / 80. RY*( 5) C 6 1.62 0.75 0.071 116. BD*( 2) N 5 - C 6 / 90. RY*( 5) C 7 0.55 1.00 0.048 116. BD*( 2) N 5 - C 6 /109. BD*( 2) C 2 - C 7 77.66 0.03 0.077 116. BD*( 2) N 5 - C 6 /111. BD*( 2) C 3 - C 4 68.77 0.03 0.068 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H7N) 1. BD ( 1) C 1 - C 2 1.98535 -0.60585 110(v),117(v),108(g),107(g) 46(v),86(v) 2. BD ( 1) C 1 - H 12 1.99153 -0.51052 107(v),37(v) 3. BD ( 1) C 1 - H 13 1.98180 -0.50977 109(v),108(v),38(v) 4. BD ( 1) C 1 - H 14 1.98180 -0.50977 109(v),108(v),38(v) 5. BD ( 1) C 2 - C 3 1.97972 -0.68463 108(g),119(v),110(g),114(v) 56(v),103(g),112(g),86(v) 26(v),104(v) 6. BD ( 1) C 2 - C 7 1.98003 -0.68456 107(g),112(v),117(g),118(v) 76(v),103(g),119(g),46(v) 26(v) 7. BD ( 2) C 2 - C 7 1.63390 -0.24494 116(v),111(v),105(v),106(v) 80(v),48(v),90(g) 8. BD ( 1) C 3 - C 4 1.98806 -0.68377 103(v),107(g),37(v),67(v) 112(g),36(v),114(g) 9. BD ( 2) C 3 - C 4 1.65881 -0.24858 109(v),116(v),69(v) 10. BD ( 1) C 3 - H 11 1.98270 -0.52702 108(v),113(v),36(v),57(v) 107(g) 11. BD ( 1) C 4 - N 5 1.98828 -0.74050 77(v),112(v),118(v),47(v) 110(g) 12. BD ( 1) C 4 - H 10 1.98616 -0.53582 115(v),107(v),66(v),46(v) 13. BD ( 1) N 5 - C 6 1.98820 -0.74027 57(v),119(v),114(v),87(v) 117(g) 14. BD ( 2) N 5 - C 6 1.71505 -0.26714 111(v),109(v),90(v),60(v) 58(v) 15. BD ( 1) C 6 - C 7 1.98821 -0.68395 103(v),108(g),37(v),67(v) 36(v),119(g),118(g) 16. BD ( 1) C 6 - H 9 1.98616 -0.53567 113(v),108(v),66(v),86(v) 17. BD ( 1) C 7 - H 8 1.98277 -0.52706 107(v),115(v),36(v),77(v) 108(g),117(g) 18. CR ( 1) C 1 1.99940 -10.06338 36(v),107(v),108(v) 19. CR ( 1) C 2 1.99908 -10.07826 47(v),87(v),28(v),117(v) 119(v),110(v),112(v) 20. CR ( 1) C 3 1.99905 -10.05990 37(v),57(v),108(v),103(v) 56(v),36(v),114(v) 21. CR ( 1) C 4 1.99920 -10.10928 47(v),115(v),107(v),67(v) 112(v),46(v) 22. CR ( 1) N 5 1.99955 -14.17172 56(v),76(v),61(v),81(v) 23. CR ( 1) C 6 1.99920 -10.10898 87(v),113(v),108(v),67(v) 119(v),86(v) 24. CR ( 1) C 7 1.99905 -10.06002 37(v),77(v),107(v),103(v) 76(v),118(v),36(v) 25. LP ( 1) N 5 1.94222 -0.34356 110(v),117(v),56(v),76(v) 118(v),114(v) 26. RY*( 1) C 1 0.00239 0.78832 27. RY*( 2) C 1 0.00049 1.55022 28. RY*( 3) C 1 0.00029 0.62374 29. RY*( 4) C 1 0.00003 1.13544 30. RY*( 5) C 1 0.00001 1.20391 31. RY*( 6) C 1 0.00002 2.36280 32. RY*( 7) C 1 0.00001 1.85865 33. RY*( 8) C 1 0.00001 4.03395 34. RY*( 9) C 1 0.00000 1.95647 35. RY*( 10) C 1 0.00001 2.07389 36. RY*( 1) C 2 0.00560 1.25027 37. RY*( 2) C 2 0.00359 0.95332 38. RY*( 3) C 2 0.00143 0.94572 39. RY*( 4) C 2 0.00064 1.88610 40. RY*( 5) C 2 0.00038 1.13468 41. RY*( 6) C 2 0.00023 2.17586 42. RY*( 7) C 2 0.00009 1.62826 43. RY*( 8) C 2 0.00006 3.00386 44. RY*( 9) C 2 0.00004 3.00573 45. RY*( 10) C 2 0.00001 2.75442 46. RY*( 1) C 3 0.00411 1.23216 47. RY*( 2) C 3 0.00180 0.76170 48. RY*( 3) C 3 0.00053 1.63869 49. RY*( 4) C 3 0.00031 1.02121 50. RY*( 5) C 3 0.00023 1.02600 51. RY*( 6) C 3 0.00007 2.25035 52. RY*( 7) C 3 0.00006 2.48480 53. RY*( 8) C 3 0.00003 3.43245 54. RY*( 9) C 3 0.00000 1.67429 55. RY*( 10) C 3 0.00001 2.79120 56. RY*( 1) C 4 0.00582 0.97752 57. RY*( 2) C 4 0.00448 0.93119 58. RY*( 3) C 4 0.00096 1.91814 59. RY*( 4) C 4 0.00055 1.90925 60. RY*( 5) C 4 0.00035 0.74398 61. RY*( 6) C 4 0.00024 1.35162 62. RY*( 7) C 4 0.00007 3.11943 63. RY*( 8) C 4 0.00001 2.91940 64. RY*( 9) C 4 0.00000 1.64150 65. RY*( 10) C 4 0.00001 2.24245 66. RY*( 1) N 5 0.00380 0.90651 67. RY*( 2) N 5 0.00159 1.18131 68. RY*( 3) N 5 0.00042 1.94619 69. RY*( 4) N 5 0.00027 0.90755 70. RY*( 5) N 5 0.00008 2.46538 71. RY*( 6) N 5 0.00005 1.56145 72. RY*( 7) N 5 0.00001 3.74939 73. RY*( 8) N 5 0.00001 2.15019 74. RY*( 9) N 5 0.00000 1.78809 75. RY*( 10) N 5 0.00001 2.34752 76. RY*( 1) C 6 0.00582 0.98693 77. RY*( 2) C 6 0.00449 0.92077 78. RY*( 3) C 6 0.00105 1.91774 79. RY*( 4) C 6 0.00054 1.92693 80. RY*( 5) C 6 0.00037 0.73652 81. RY*( 6) C 6 0.00024 1.33782 82. RY*( 7) C 6 0.00007 3.12575 83. RY*( 8) C 6 0.00001 2.90723 84. RY*( 9) C 6 0.00000 1.64854 85. RY*( 10) C 6 0.00001 2.24152 86. RY*( 1) C 7 0.00400 1.23710 87. RY*( 2) C 7 0.00176 0.74742 88. RY*( 3) C 7 0.00054 1.62479 89. RY*( 4) C 7 0.00029 1.03462 90. RY*( 5) C 7 0.00025 0.99547 91. RY*( 6) C 7 0.00006 2.25053 92. RY*( 7) C 7 0.00007 2.34269 93. RY*( 8) C 7 0.00003 3.50839 94. RY*( 9) C 7 0.00001 1.71224 95. RY*( 10) C 7 0.00001 2.84849 96. RY*( 1) H 8 0.00119 0.57425 97. RY*( 1) H 9 0.00090 0.56422 98. RY*( 1) H 10 0.00089 0.56426 99. RY*( 1) H 11 0.00121 0.56404 100. RY*( 1) H 12 0.00082 0.65280 101. RY*( 1) H 13 0.00085 0.63862 102. RY*( 1) H 14 0.00085 0.63862 103. BD*( 1) C 1 - C 2 0.01352 0.38013 104. BD*( 1) C 1 - H 12 0.00384 0.45061 105. BD*( 1) C 1 - H 13 0.00631 0.44965 106. BD*( 1) C 1 - H 14 0.00631 0.44965 107. BD*( 1) C 2 - C 3 0.02061 0.53807 108. BD*( 1) C 2 - C 7 0.01994 0.54044 109. BD*( 2) C 2 - C 7 0.32664 0.02516 111(v),116(v),88(g),105(v) 106(v),90(g) 110. BD*( 1) C 3 - C 4 0.02113 0.53200 111. BD*( 2) C 3 - C 4 0.29502 0.01896 109(v),116(v),50(g),60(g) 112. BD*( 1) C 3 - H 11 0.01303 0.46176 113. BD*( 1) C 4 - N 5 0.01249 0.42995 114. BD*( 1) C 4 - H 10 0.01451 0.47423 115. BD*( 1) N 5 - C 6 0.01247 0.43010 116. BD*( 2) N 5 - C 6 0.38228 -0.00924 109(v),111(v),80(g),69(g) 78(g),90(v) 117. BD*( 1) C 6 - C 7 0.02129 0.53177 118. BD*( 1) C 6 - H 9 0.01454 0.47411 119. BD*( 1) C 7 - H 8 0.01327 0.46178 ------------------------------- Total Lewis 48.73528 ( 97.4706%) Valence non-Lewis 1.19721 ( 2.3944%) Rydberg non-Lewis 0.06751 ( 0.1350%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-1-0\SP\RB3LYP\6-31G(d)\C6H7N1\AVANAARTSEN\03-Mar-2019 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\ \4-Methylpyridine\\0,1\C\C,1,1.54\C,2,1.4245,1,120.\C,3,1.4245,2,120., 1,179.9999988,0\N,4,1.4245,3,120.,2,-0.00000085,0\C,5,1.4245,4,120.,3, 0.,0\C,2,1.4245,3,120.,4,-0.00000085,0\H,7,1.09,2,120.,3,-180.,0\H,6,1 .09,7,120.,2,180.,0\H,4,1.09,3,120.,2,-180.,0\H,3,1.09,4,120.,5,179.99 99988,0\H,1,1.09,2,109.47122063,3,-180.,0\H,1,1.09,2,109.47122063,3,-6 0.,0\H,1,1.09,2,109.47122063,3,60.,0\\Version=ES64L-G16RevB.01\State=1 -A'\HF=-287.583768\RMSD=6.434e-09\Dipole=0.0172766,0.,-1.0526674\Quadr upole=4.6792172,-1.9608156,-2.7184016,0.,-0.0772069,0.\PG=CS [SG(C6H5N 1),X(H2)]\\@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 0 minutes 34.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 34.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 16:47:48 2019.