Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610664/Gau-19307.inp" -scrdir="/scratch/webmo-5066/610664/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19308. 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). 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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 12-Apr-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; ----- C5H7N ----- 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 2 B4 3 A3 4 D2 0 H 5 B5 2 A4 3 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 5 D5 0 N 1 B8 2 A7 3 D6 0 H 9 B9 1 A8 2 D7 0 H 9 B10 1 A9 2 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.49037 B2 1.58945 B3 1.33442 B4 1.3393 B5 1.08385 B6 1.0845 B7 1.08379 B8 1.46492 B9 1.02002 B10 1.02002 B11 1.10141 B12 1.10141 A1 133.9019 A2 89.41767 A3 89.70835 A4 135.19027 A5 135.08338 A6 134.93393 A7 115.92381 A8 108.92151 A9 108.92151 A10 109.49597 A11 109.49597 D1 180. D2 0. D3 180. D4 180. D5 180. D6 -180. D7 -57.42928 D8 57.42928 D9 -57.20034 D10 57.20034 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 1.490368 3 6 0 1.145240 0.000000 2.592530 4 6 0 0.210192 0.000000 3.544566 5 6 0 -0.923783 0.000000 2.460088 6 1 0 -2.007221 0.000000 2.489973 7 1 0 0.218376 0.000000 4.629034 8 1 0 2.228811 -0.000000 2.570510 9 7 0 -1.317516 0.000000 -0.640428 10 1 0 -1.842086 -0.813148 -0.317854 11 1 0 -1.842086 0.813148 -0.317854 12 1 0 0.562431 0.872734 -0.367586 13 1 0 0.562431 -0.872734 -0.367586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490368 0.000000 3 C 2.834217 1.589445 0.000000 4 C 3.550793 2.064924 1.334424 0.000000 5 C 2.627814 1.339303 2.073257 1.569073 0.000000 6 H 3.198266 2.242353 3.154129 2.455420 1.083851 7 H 4.634182 3.146254 2.237504 1.084499 2.451296 8 H 3.402223 2.476753 1.083794 2.241341 3.154527 9 N 1.464922 2.505223 4.064134 4.455117 3.125416 10 H 2.038510 2.706318 4.249196 4.448746 3.036684 11 H 2.038510 2.706318 4.249196 4.448746 3.036684 12 H 1.101414 2.128377 3.140640 4.023764 3.311531 13 H 1.101414 2.128377 3.140640 4.023764 3.311531 6 7 8 9 10 6 H 0.000000 7 H 3.086886 0.000000 8 H 4.236797 2.877389 0.000000 9 N 3.205480 5.488734 4.783990 0.000000 10 H 2.927861 5.420186 5.057278 1.020018 0.000000 11 H 2.927861 5.420186 5.057278 1.020018 1.626296 12 H 3.940866 5.083921 3.488681 2.090528 2.937069 13 H 3.940866 5.083921 3.488681 2.090528 2.405769 11 12 13 11 H 0.000000 12 H 2.405769 0.000000 13 H 2.937069 1.745467 0.000000 Stoichiometry C5H7N Framework group CS[SG(C5H3N),X(H4)] Deg. of freedom 21 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 1.476206 -0.004154 0.000000 2 6 0 0.000000 0.200819 0.000000 3 6 0 -0.934182 1.486758 0.000000 4 6 0 -2.005770 0.691531 -0.000000 5 6 0 -1.087555 -0.580818 -0.000000 6 1 0 -1.266163 -1.649851 -0.000000 7 1 0 -3.078807 0.848786 -0.000000 8 1 0 -0.763346 2.557004 0.000000 9 7 0 1.929348 -1.397229 -0.000000 10 1 0 1.537694 -1.872450 0.813148 11 1 0 1.537694 -1.872450 -0.813148 12 1 0 1.917651 0.502378 -0.872734 13 1 0 1.917651 0.502378 0.872734 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6938264 2.3468109 1.9674500 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 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 **** 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 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 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 76 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 208.9217198461 Hartrees. NAtoms= 13 NActive= 13 NUniq= 11 SFac= 1.40D+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= 104 RedAO= T EigKep= 5.36D-04 NBF= 76 28 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 76 28 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=22739964. 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) = -249.340825493 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.31605 -10.21640 -10.19700 -10.19554 -10.19035 Alpha occ. eigenvalues -- -10.18623 -0.88761 -0.85308 -0.69920 -0.64642 Alpha occ. eigenvalues -- -0.58128 -0.50849 -0.49491 -0.48943 -0.43209 Alpha occ. eigenvalues -- -0.39092 -0.38820 -0.36249 -0.33209 -0.31830 Alpha occ. eigenvalues -- -0.23825 -0.18015 Alpha virt. eigenvalues -- -0.04359 0.07627 0.09474 0.12058 0.13790 Alpha virt. eigenvalues -- 0.14419 0.15063 0.15193 0.18160 0.19804 Alpha virt. eigenvalues -- 0.21926 0.26214 0.31783 0.35116 0.47585 Alpha virt. eigenvalues -- 0.50061 0.52549 0.54377 0.54511 0.58274 Alpha virt. eigenvalues -- 0.59823 0.62162 0.62785 0.66871 0.70185 Alpha virt. eigenvalues -- 0.71698 0.72850 0.76274 0.78598 0.81806 Alpha virt. eigenvalues -- 0.83485 0.85462 0.85986 0.88079 0.91612 Alpha virt. eigenvalues -- 0.92100 0.93670 0.95056 0.98675 1.02950 Alpha virt. eigenvalues -- 1.09525 1.16462 1.24846 1.32780 1.36815 Alpha virt. eigenvalues -- 1.42906 1.46954 1.48406 1.56570 1.58195 Alpha virt. eigenvalues -- 1.64840 1.66053 1.70603 1.80914 1.90363 Alpha virt. eigenvalues -- 1.93870 1.98205 2.01913 2.05671 2.10340 Alpha virt. eigenvalues -- 2.13394 2.18150 2.22145 2.24975 2.35048 Alpha virt. eigenvalues -- 2.37103 2.41428 2.42551 2.51408 2.55954 Alpha virt. eigenvalues -- 2.58349 2.67213 2.69441 2.80425 3.02686 Alpha virt. eigenvalues -- 3.08424 3.77412 3.99767 4.17664 4.26276 Alpha virt. eigenvalues -- 4.39044 4.64792 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31605 -10.21640 -10.19700 -10.19554 -10.19035 1 1 C 1S -0.00001 0.99306 -0.00719 0.00004 0.00010 2 2S 0.00008 0.05012 -0.00048 0.00002 0.00010 3 2PX 0.00010 0.00003 0.00049 0.00002 -0.00004 4 2PY -0.00027 -0.00020 -0.00001 -0.00001 -0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00031 -0.02253 0.00149 -0.00121 0.00008 7 3PX -0.00051 0.00250 -0.00122 0.00035 -0.00020 8 3PY 0.00030 0.00046 -0.00033 0.00008 -0.00009 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00002 -0.00900 -0.00053 0.00002 0.00010 11 4YY 0.00005 -0.00888 -0.00012 -0.00002 0.00000 12 4ZZ -0.00005 -0.00877 -0.00005 0.00001 0.00001 13 4XY -0.00005 -0.00001 0.00014 0.00000 0.00008 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 0.00694 0.99200 -0.00624 -0.00981 17 2S 0.00006 0.00010 0.04939 -0.00011 -0.00086 18 2PX -0.00002 -0.00037 -0.00032 -0.00002 0.00014 19 2PY 0.00005 0.00012 0.00015 0.00003 -0.00022 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00030 0.00524 -0.01885 -0.00481 0.00942 22 3PX -0.00045 0.00644 0.00449 0.00333 -0.00434 23 3PY -0.00024 -0.00139 0.00012 -0.00028 0.00228 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00006 -0.00051 -0.00874 0.00005 -0.00032 26 4YY -0.00004 -0.00025 -0.00946 -0.00000 -0.00028 27 4ZZ -0.00002 -0.00021 -0.00942 0.00010 -0.00019 28 4XY 0.00004 0.00001 0.00016 -0.00000 0.00019 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 0.00001 0.01005 0.08312 0.98931 32 2S -0.00004 -0.00000 0.00023 0.00335 0.04949 33 2PX 0.00001 0.00003 -0.00010 0.00026 0.00003 34 2PY -0.00000 -0.00005 0.00017 0.00025 -0.00044 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00015 0.00098 0.00742 0.00904 -0.02041 37 3PX 0.00008 -0.00008 0.00022 -0.00234 0.00149 38 3PY -0.00006 -0.00093 -0.00377 -0.00439 0.00679 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00001 -0.00005 -0.00037 -0.00103 -0.00938 41 4YY 0.00001 0.00011 -0.00064 -0.00109 -0.00896 42 4ZZ -0.00002 0.00001 -0.00036 -0.00102 -0.00940 43 4XY -0.00001 -0.00001 0.00018 -0.00005 0.00036 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00000 -0.00000 0.00515 0.98926 -0.08376 47 2S -0.00001 -0.00007 0.00045 0.04926 -0.00496 48 2PX -0.00000 -0.00002 0.00002 0.00034 -0.00038 49 2PY -0.00001 -0.00000 -0.00003 -0.00019 -0.00013 50 2PZ 0.00000 0.00000 0.00000 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0.52733 104 2S 0.31267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.037732 0.338342 -0.039111 0.010353 -0.073215 -0.003509 2 C 0.338342 4.869085 0.293633 -0.082110 0.647615 -0.037567 3 C -0.039111 0.293633 5.074103 0.633172 -0.137379 0.009443 4 C 0.010353 -0.082110 0.633172 5.036344 0.268684 -0.033801 5 C -0.073215 0.647615 -0.137379 0.268684 5.186529 0.347081 6 H -0.003509 -0.037567 0.009443 -0.033801 0.347081 0.592011 7 H -0.000419 0.004122 -0.033750 0.342771 -0.030051 0.001177 8 H -0.000072 -0.033156 0.349163 -0.041130 0.009529 -0.000412 9 N 0.342133 -0.058588 0.003567 0.000155 -0.005436 0.002982 10 H -0.046213 -0.000442 0.000050 -0.000052 0.003687 0.000803 11 H -0.046213 -0.000442 0.000050 -0.000052 0.003687 0.000803 12 H 0.362460 -0.045724 0.002839 0.000015 0.000528 0.000040 13 H 0.362460 -0.045724 0.002839 0.000015 0.000528 0.000040 7 8 9 10 11 12 1 C -0.000419 -0.000072 0.342133 -0.046213 -0.046213 0.362460 2 C 0.004122 -0.033156 -0.058588 -0.000442 -0.000442 -0.045724 3 C -0.033750 0.349163 0.003567 0.000050 0.000050 0.002839 4 C 0.342771 -0.041130 0.000155 -0.000052 -0.000052 0.000015 5 C -0.030051 0.009529 -0.005436 0.003687 0.003687 0.000528 6 H 0.001177 -0.000412 0.002982 0.000803 0.000803 0.000040 7 H 0.582831 -0.001440 0.000006 0.000001 0.000001 0.000008 8 H -0.001440 0.584554 -0.000029 0.000001 0.000001 0.000242 9 N 0.000006 -0.000029 6.854281 0.315076 0.315076 -0.035486 10 H 0.000001 0.000001 0.315076 0.463441 -0.036373 0.007136 11 H 0.000001 0.000001 0.315076 -0.036373 0.463441 -0.006429 12 H 0.000008 0.000242 -0.035486 0.007136 -0.006429 0.595843 13 H 0.000008 0.000242 -0.035486 -0.006429 0.007136 -0.041477 13 1 C 0.362460 2 C -0.045724 3 C 0.002839 4 C 0.000015 5 C 0.000528 6 H 0.000040 7 H 0.000008 8 H 0.000242 9 N -0.035486 10 H -0.006429 11 H 0.007136 12 H -0.041477 13 H 0.595843 Mulliken charges: 1 1 C -0.244728 2 C 0.150956 3 C -0.158618 4 C -0.134364 5 C -0.221785 6 H 0.120910 7 H 0.134736 8 H 0.132508 9 N -0.698253 10 H 0.299314 11 H 0.299314 12 H 0.160005 13 H 0.160005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.075282 2 C 0.150956 3 C -0.026110 4 C 0.000372 5 C -0.100875 9 N -0.099624 Electronic spatial extent (au): = 622.8518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0728 Y= -0.0072 Z= -0.0000 Tot= 1.0728 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9649 YY= -32.4651 ZZ= -36.3962 XY= 2.7515 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6895 YY= 3.8103 ZZ= -0.1208 XY= 2.7515 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.3422 YYY= -5.8436 ZZZ= -0.0000 XYY= -1.0001 XXY= 9.9343 XXZ= 0.0000 XZZ= 7.3436 YZZ= -4.7192 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -549.4097 YYYY= -235.1078 ZZZZ= -47.7142 XXXY= 119.5481 XXXZ= 0.0000 YYYX= 88.7598 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -142.5433 XXZZ= -93.5271 YYZZ= -50.2670 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 28.6900 N-N= 2.089217198461D+02 E-N=-9.959813786511D+02 KE= 2.469451164588D+02 Symmetry A' KE= 2.378464635493D+02 Symmetry A" KE= 9.098652909521D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.316050 21.959901 2 O -10.216402 15.886033 3 O -10.196996 15.881516 4 O -10.195543 15.880580 5 O -10.190351 15.883027 6 O -10.186230 15.882171 7 O -0.887613 1.679854 8 O -0.853083 1.587842 9 O -0.699205 1.598230 10 O -0.646416 1.536162 11 O -0.581284 1.381672 12 O -0.508487 1.115559 13 O -0.494906 1.142255 14 O -0.489426 1.332625 15 O -0.432086 1.335636 16 O -0.390923 1.424101 17 O -0.388203 1.137656 18 O -0.362485 1.400354 19 O -0.332089 1.017571 20 O -0.318304 1.433825 21 O -0.238248 1.724145 22 O -0.180151 1.251844 23 V -0.043589 1.211725 24 V 0.076266 1.183081 25 V 0.094743 1.369453 26 V 0.120580 1.122231 27 V 0.137895 1.222673 28 V 0.144191 1.268241 29 V 0.150635 1.067206 30 V 0.151935 1.341477 31 V 0.181596 1.133716 32 V 0.198040 1.154092 33 V 0.219257 1.547716 34 V 0.262140 1.835924 35 V 0.317831 1.552862 36 V 0.351162 1.627965 37 V 0.475850 2.053134 38 V 0.500610 1.574110 39 V 0.525489 2.246646 40 V 0.543773 2.044893 41 V 0.545109 1.955556 42 V 0.582738 1.935415 43 V 0.598229 2.187380 44 V 0.621621 2.203163 45 V 0.627846 2.195021 46 V 0.668711 1.958480 47 V 0.701849 2.429831 48 V 0.716978 2.156995 49 V 0.728499 2.349411 50 V 0.762736 2.093136 51 V 0.785977 2.491241 52 V 0.818060 2.547912 53 V 0.834846 2.630637 54 V 0.854618 2.533308 55 V 0.859860 2.602538 56 V 0.880794 2.589712 57 V 0.916124 3.036793 58 V 0.921000 2.675715 59 V 0.936695 2.211592 60 V 0.950561 2.356587 61 V 0.986755 2.566296 62 V 1.029501 2.390088 63 V 1.095251 2.799140 64 V 1.164624 2.308362 65 V 1.248461 2.368557 66 V 1.327804 2.425978 67 V 1.368148 2.502688 68 V 1.429062 2.632433 69 V 1.469544 2.661523 70 V 1.484060 2.640323 71 V 1.565699 2.723778 72 V 1.581950 2.749497 73 V 1.648398 2.989175 74 V 1.660535 2.826751 75 V 1.706028 2.975213 76 V 1.809139 2.952158 77 V 1.903630 3.300725 78 V 1.938701 3.343082 79 V 1.982046 3.183713 80 V 2.019131 3.376996 81 V 2.056711 3.391976 82 V 2.103395 3.318871 83 V 2.133937 3.474048 84 V 2.181500 3.521966 85 V 2.221451 3.446396 86 V 2.249748 3.628079 87 V 2.350485 3.587867 88 V 2.371033 3.680940 89 V 2.414277 3.866545 90 V 2.425509 3.754769 91 V 2.514078 4.281483 92 V 2.559541 3.879966 93 V 2.583489 4.083600 94 V 2.672127 4.273486 95 V 2.694409 4.281397 96 V 2.804254 4.667571 97 V 3.026857 4.807877 98 V 3.084244 4.988881 99 V 3.774120 9.855846 100 V 3.997668 10.046498 101 V 4.176636 10.086893 102 V 4.262762 10.185106 103 V 4.390440 10.287316 104 V 4.647920 10.466885 Total kinetic energy from orbitals= 2.469451164588D+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: C5H7N Storage needed: 33072 in NPA, 43760 in NBO ( 104856625 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99919 -10.08472 2 C 1 S Val( 2S) 1.01194 -0.22703 3 C 1 S Ryd( 3S) 0.00172 1.37011 4 C 1 S Ryd( 4S) 0.00004 4.25588 5 C 1 px Val( 2p) 1.07857 -0.06531 6 C 1 px Ryd( 3p) 0.00336 0.55111 7 C 1 py Val( 2p) 0.95218 -0.06796 8 C 1 py Ryd( 3p) 0.00311 0.65319 9 C 1 pz Val( 2p) 1.24117 -0.09263 10 C 1 pz Ryd( 3p) 0.00213 0.74887 11 C 1 dxy Ryd( 3d) 0.00146 2.09137 12 C 1 dxz Ryd( 3d) 0.00079 2.00764 13 C 1 dyz Ryd( 3d) 0.00126 2.05679 14 C 1 dx2y2 Ryd( 3d) 0.00118 2.27789 15 C 1 dz2 Ryd( 3d) 0.00080 2.13743 16 C 2 S Cor( 1S) 1.99899 -10.05619 17 C 2 S Val( 2S) 0.93995 -0.16522 18 C 2 S Ryd( 3S) 0.00211 1.02949 19 C 2 S Ryd( 4S) 0.00005 4.21140 20 C 2 px Val( 2p) 1.06680 -0.03341 21 C 2 px Ryd( 3p) 0.00450 1.08837 22 C 2 py Val( 2p) 1.03869 -0.05489 23 C 2 py Ryd( 3p) 0.00496 0.85575 24 C 2 pz Val( 2p) 0.96321 -0.09402 25 C 2 pz Ryd( 3p) 0.00190 0.68748 26 C 2 dxy Ryd( 3d) 0.00093 2.45542 27 C 2 dxz Ryd( 3d) 0.00108 1.98951 28 C 2 dyz Ryd( 3d) 0.00074 1.84438 29 C 2 dx2y2 Ryd( 3d) 0.00103 2.33076 30 C 2 dz2 Ryd( 3d) 0.00038 2.30010 31 C 3 S Cor( 1S) 1.99898 -10.05510 32 C 3 S Val( 2S) 1.01619 -0.19580 33 C 3 S Ryd( 3S) 0.00098 1.04593 34 C 3 S Ryd( 4S) 0.00003 4.18361 35 C 3 px Val( 2p) 1.03850 -0.05655 36 C 3 px Ryd( 3p) 0.00417 0.62929 37 C 3 py Val( 2p) 1.14811 -0.03176 38 C 3 py Ryd( 3p) 0.00324 1.01876 39 C 3 pz Val( 2p) 1.01855 -0.10363 40 C 3 pz Ryd( 3p) 0.00194 0.61354 41 C 3 dxy Ryd( 3d) 0.00093 2.37281 42 C 3 dxz Ryd( 3d) 0.00071 1.88561 43 C 3 dyz Ryd( 3d) 0.00068 1.85396 44 C 3 dx2y2 Ryd( 3d) 0.00115 2.25327 45 C 3 dz2 Ryd( 3d) 0.00045 2.28634 46 C 4 S Cor( 1S) 1.99903 -10.06088 47 C 4 S Val( 2S) 1.01922 -0.19886 48 C 4 S Ryd( 3S) 0.00106 1.03039 49 C 4 S Ryd( 4S) 0.00003 4.17835 50 C 4 px Val( 2p) 1.17457 -0.03357 51 C 4 px Ryd( 3p) 0.00366 0.99405 52 C 4 py Val( 2p) 1.01846 -0.05576 53 C 4 py Ryd( 3p) 0.00418 0.64439 54 C 4 pz Val( 2p) 0.97590 -0.10321 55 C 4 pz Ryd( 3p) 0.00139 0.60548 56 C 4 dxy Ryd( 3d) 0.00090 2.37664 57 C 4 dxz Ryd( 3d) 0.00086 1.86519 58 C 4 dyz Ryd( 3d) 0.00066 1.84771 59 C 4 dx2y2 Ryd( 3d) 0.00124 2.24388 60 C 4 dz2 Ryd( 3d) 0.00045 2.26015 61 C 5 S Cor( 1S) 1.99885 -10.04819 62 C 5 S Val( 2S) 1.00520 -0.18347 63 C 5 S Ryd( 3S) 0.00068 1.04968 64 C 5 S Ryd( 4S) 0.00004 4.19696 65 C 5 px Val( 2p) 1.04262 -0.05435 66 C 5 px Ryd( 3p) 0.00380 0.62803 67 C 5 py Val( 2p) 1.15307 -0.03398 68 C 5 py Ryd( 3p) 0.00358 1.05089 69 C 5 pz Val( 2p) 1.04948 -0.10244 70 C 5 pz Ryd( 3p) 0.00166 0.61208 71 C 5 dxy Ryd( 3d) 0.00093 2.37847 72 C 5 dxz Ryd( 3d) 0.00075 1.89612 73 C 5 dyz Ryd( 3d) 0.00069 1.84778 74 C 5 dx2y2 Ryd( 3d) 0.00112 2.26387 75 C 5 dz2 Ryd( 3d) 0.00045 2.28060 76 H 6 S Val( 1S) 0.77567 0.09399 77 H 6 S Ryd( 2S) 0.00101 0.52566 78 H 7 S Val( 1S) 0.77472 0.09589 79 H 7 S Ryd( 2S) 0.00067 0.52479 80 H 8 S Val( 1S) 0.77336 0.09583 81 H 8 S Ryd( 2S) 0.00059 0.51909 82 N 9 S Cor( 1S) 1.99971 -14.16606 83 N 9 S Val( 2S) 1.43852 -0.55445 84 N 9 S Ryd( 3S) 0.00022 1.34111 85 N 9 S Ryd( 4S) 0.00001 3.74027 86 N 9 px Val( 2p) 1.80842 -0.21600 87 N 9 px Ryd( 3p) 0.00554 0.82743 88 N 9 py Val( 2p) 1.24824 -0.16431 89 N 9 py Ryd( 3p) 0.00222 0.81784 90 N 9 pz Val( 2p) 1.36985 -0.17051 91 N 9 pz Ryd( 3p) 0.00177 0.89117 92 N 9 dxy Ryd( 3d) 0.00141 2.03913 93 N 9 dxz Ryd( 3d) 0.00171 2.09852 94 N 9 dyz Ryd( 3d) 0.00054 2.12767 95 N 9 dx2y2 Ryd( 3d) 0.00132 2.14150 96 N 9 dz2 Ryd( 3d) 0.00064 2.06310 97 H 10 S Val( 1S) 0.62443 0.13347 98 H 10 S Ryd( 2S) 0.00198 0.63207 99 H 11 S Val( 1S) 0.62443 0.13347 100 H 11 S Ryd( 2S) 0.00198 0.63207 101 H 12 S Val( 1S) 0.75687 0.08010 102 H 12 S Ryd( 2S) 0.00197 0.64551 103 H 13 S Val( 1S) 0.75687 0.08010 104 H 13 S Ryd( 2S) 0.00197 0.64551 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.29889 1.99919 4.28386 0.01584 6.29889 C 2 -0.02534 1.99899 4.00865 0.01770 6.02534 C 3 -0.23460 1.99898 4.22135 0.01427 6.23460 C 4 -0.20162 1.99903 4.18814 0.01444 6.20162 C 5 -0.26292 1.99885 4.25037 0.01370 6.26292 H 6 0.22332 0.00000 0.77567 0.00101 0.77668 H 7 0.22461 0.00000 0.77472 0.00067 0.77539 H 8 0.22605 0.00000 0.77336 0.00059 0.77395 N 9 -0.88012 1.99971 5.86503 0.01538 7.88012 H 10 0.37360 0.00000 0.62443 0.00198 0.62640 H 11 0.37360 0.00000 0.62443 0.00198 0.62640 H 12 0.24116 0.00000 0.75687 0.00197 0.75884 H 13 0.24116 0.00000 0.75687 0.00197 0.75884 ======================================================================= * Total * 0.00000 11.99475 31.90374 0.10150 44.00000 Natural Population -------------------------------------------------------- Core 11.99475 ( 99.9563% of 12) Valence 31.90374 ( 99.6992% of 32) Natural Minimal Basis 43.89850 ( 99.7693% of 44) Natural Rydberg Basis 0.10150 ( 0.2307% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.01)2p( 3.27)3p( 0.01)3d( 0.01) C 2 [core]2S( 0.94)2p( 3.07)3p( 0.01) C 3 [core]2S( 1.02)2p( 3.21)3p( 0.01) C 4 [core]2S( 1.02)2p( 3.17)3p( 0.01) C 5 [core]2S( 1.01)2p( 3.25)3p( 0.01) H 6 1S( 0.78) H 7 1S( 0.77) H 8 1S( 0.77) N 9 [core]2S( 1.44)2p( 4.43)3p( 0.01)3d( 0.01) H 10 1S( 0.62) H 11 1S( 0.62) H 12 1S( 0.76) H 13 1S( 0.76) 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 43.68102 0.31898 6 15 0 1 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 11.99478 ( 99.956% of 12) Valence Lewis 31.68625 ( 99.020% of 32) ================== ============================ Total Lewis 43.68102 ( 99.275% of 44) ----------------------------------------------------- Valence non-Lewis 0.25986 ( 0.591% of 44) Rydberg non-Lewis 0.05911 ( 0.134% of 44) ================== ============================ Total non-Lewis 0.31898 ( 0.725% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99100) BD ( 1) C 1 - C 2 ( 49.13%) 0.7009* C 1 s( 29.39%)p 2.40( 70.55%)d 0.00( 0.05%) 0.0002 0.5420 -0.0114 0.0008 -0.8358 -0.0072 0.0827 0.0122 0.0000 -0.0000 -0.0062 0.0000 0.0000 0.0201 -0.0100 ( 50.87%) 0.7132* C 2 s( 37.61%)p 1.66( 62.36%)d 0.00( 0.03%) -0.0001 0.6132 -0.0070 0.0007 0.7828 -0.0033 -0.1042 0.0083 0.0000 0.0000 -0.0040 0.0000 0.0000 0.0153 -0.0076 2. (1.99192) BD ( 1) C 1 - N 9 ( 41.37%) 0.6432* C 1 s( 24.15%)p 3.14( 75.74%)d 0.00( 0.11%) 0.0000 -0.4905 0.0302 0.0017 -0.2348 -0.0341 0.8369 0.0256 0.0000 -0.0000 0.0143 0.0000 0.0000 0.0248 0.0167 ( 58.63%) 0.7657* N 9 s( 30.88%)p 2.24( 69.05%)d 0.00( 0.07%) -0.0001 -0.5557 -0.0002 -0.0010 0.2375 -0.0089 -0.7961 -0.0152 -0.0000 -0.0000 0.0240 0.0000 0.0000 0.0077 0.0059 3. (1.96554) BD ( 1) C 1 - H 12 ( 62.18%) 0.7885* C 1 s( 23.27%)p 3.29( 76.66%)d 0.00( 0.07%) -0.0002 0.4821 0.0150 0.0001 0.3496 0.0083 0.3803 -0.0092 -0.7066 0.0188 0.0089 -0.0121 -0.0169 -0.0014 0.0130 ( 37.82%) 0.6150* H 12 s(100.00%) 1.0000 0.0048 4. (1.96554) BD ( 1) C 1 - H 13 ( 62.18%) 0.7885* C 1 s( 23.27%)p 3.29( 76.66%)d 0.00( 0.07%) -0.0002 0.4821 0.0150 0.0001 0.3496 0.0083 0.3803 -0.0092 0.7066 -0.0188 0.0089 0.0121 0.0169 -0.0014 0.0130 ( 37.82%) 0.6150* H 13 s(100.00%) 1.0000 0.0048 5. (1.95935) BD ( 1) C 2 - C 3 ( 50.74%) 0.7123* C 2 s( 25.17%)p 2.97( 74.77%)d 0.00( 0.06%) -0.0003 0.5015 0.0146 -0.0026 -0.2840 0.0311 0.8161 0.0001 0.0000 0.0000 -0.0179 0.0000 0.0000 -0.0094 -0.0143 ( 49.26%) 0.7019* C 3 s( 26.56%)p 2.76( 73.37%)d 0.00( 0.07%) -0.0000 0.5152 0.0134 -0.0002 0.6894 0.0188 -0.5073 0.0270 0.0000 0.0000 -0.0207 0.0000 0.0000 -0.0046 -0.0143 6. (1.97962) BD ( 1) C 2 - C 5 ( 50.78%) 0.7126* C 2 s( 37.17%)p 1.69( 62.79%)d 0.00( 0.04%) -0.0001 0.6096 -0.0101 0.0012 -0.5528 0.0045 -0.5667 -0.0332 0.0000 0.0000 0.0163 0.0000 0.0000 0.0058 -0.0107 ( 49.22%) 0.7016* C 5 s( 37.39%)p 1.67( 62.56%)d 0.00( 0.05%) 0.0001 0.6114 -0.0054 0.0034 0.7123 0.0343 0.3413 -0.0228 0.0000 0.0000 0.0182 0.0000 0.0000 0.0052 -0.0122 7. (1.97428) BD ( 2) C 2 - C 5 ( 47.75%) 0.6910* C 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0129 0.0000 -0.0251 -0.0199 0.0000 0.0000 ( 52.25%) 0.7228* C 5 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0191 0.0000 0.0236 0.0186 0.0000 0.0000 8. (1.99419) BD ( 1) C 3 - C 4 ( 51.07%) 0.7146* C 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0210 0.0000 -0.0237 -0.0187 0.0000 0.0000 ( 48.93%) 0.6995* C 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0217 0.0000 0.0260 0.0180 0.0000 0.0000 9. (1.98357) BD ( 2) C 3 - C 4 ( 49.99%) 0.7070* C 3 s( 37.28%)p 1.68( 62.67%)d 0.00( 0.05%) 0.0000 0.6104 -0.0125 0.0019 -0.7102 -0.0436 -0.3463 0.0232 0.0000 0.0000 0.0183 0.0000 0.0000 0.0053 -0.0109 ( 50.01%) 0.7072* C 4 s( 37.35%)p 1.68( 62.60%)d 0.00( 0.05%) 0.0001 0.6111 -0.0110 0.0024 0.5396 -0.0124 0.5766 0.0469 0.0000 0.0000 0.0179 0.0000 0.0000 0.0056 -0.0114 10. (1.99238) BD ( 1) C 3 - H 8 ( 61.82%) 0.7863* C 3 s( 36.04%)p 1.77( 63.91%)d 0.00( 0.05%) -0.0002 0.6003 -0.0007 -0.0014 0.1315 0.0015 0.7885 -0.0016 0.0000 0.0000 0.0068 0.0000 0.0000 -0.0183 -0.0098 ( 38.18%) 0.6179* H 8 s(100.00%) 1.0000 0.0028 11. (1.96598) BD ( 1) C 4 - C 5 ( 49.88%) 0.7063* C 4 s( 26.97%)p 2.71( 72.96%)d 0.00( 0.06%) -0.0002 0.5192 0.0108 -0.0004 0.2760 -0.0351 -0.8075 -0.0150 0.0000 0.0000 -0.0191 0.0000 0.0000 -0.0089 -0.0143 ( 50.12%) 0.7079* C 5 s( 26.60%)p 2.76( 73.33%)d 0.00( 0.06%) -0.0003 0.5157 0.0059 -0.0015 -0.6866 -0.0238 0.5106 -0.0261 0.0000 0.0000 -0.0207 0.0000 0.0000 -0.0050 -0.0137 12. (1.99314) BD ( 1) C 4 - H 7 ( 61.80%) 0.7861* C 4 s( 35.56%)p 1.81( 64.39%)d 0.00( 0.05%) 0.0002 -0.5963 -0.0002 0.0015 0.7946 -0.0052 -0.1118 0.0044 0.0000 0.0000 0.0050 0.0000 0.0000 -0.0193 0.0096 ( 38.20%) 0.6181* H 7 s(100.00%) -1.0000 -0.0030 13. (1.99150) BD ( 1) C 5 - H 6 ( 61.72%) 0.7856* C 5 s( 35.89%)p 1.78( 64.06%)d 0.00( 0.05%) 0.0003 -0.5991 0.0012 0.0016 0.1361 0.0094 0.7887 -0.0017 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0180 0.0098 ( 38.28%) 0.6187* H 6 s(100.00%) -1.0000 -0.0036 14. (1.99063) BD ( 1) N 9 - H 10 ( 68.91%) 0.8301* N 9 s( 23.59%)p 3.23( 76.31%)d 0.00( 0.10%) -0.0001 0.4857 -0.0011 -0.0013 -0.2882 0.0127 -0.4242 -0.0254 0.7064 0.0184 0.0149 -0.0250 -0.0102 0.0025 0.0059 ( 31.09%) 0.5575* H 10 s(100.00%) 1.0000 -0.0039 15. (1.99063) BD ( 1) N 9 - H 11 ( 68.91%) 0.8301* N 9 s( 23.59%)p 3.23( 76.31%)d 0.00( 0.10%) -0.0001 0.4857 -0.0011 -0.0013 -0.2882 0.0127 -0.4242 -0.0254 -0.7064 -0.0184 0.0149 0.0250 0.0102 0.0025 0.0059 ( 31.09%) 0.5575* H 11 s(100.00%) 1.0000 -0.0039 16. (1.99920) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 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 17. (1.99899) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 18. (1.99898) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 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. (1.99904) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 20. (1.99886) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0003 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 21. (1.99971) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -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 22. (1.95699) LP ( 1) N 9 s( 21.88%)p 3.57( 78.04%)d 0.00( 0.09%) 0.0001 0.4677 0.0011 0.0013 0.8802 -0.0398 -0.0635 0.0025 0.0000 0.0000 0.0037 0.0000 -0.0000 -0.0243 0.0160 23. (0.00403) RY*( 1) C 1 s( 1.78%)p45.74( 81.35%)d 9.48( 16.87%) -0.0000 -0.0213 0.1194 0.0555 -0.0358 0.5962 0.0140 -0.6757 -0.0000 0.0000 0.3838 -0.0000 -0.0000 -0.1295 0.0680 24. (0.00202) RY*( 2) C 1 s( 0.00%)p 1.00( 69.82%)d 0.43( 30.18%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0370 0.8348 -0.0000 -0.1122 -0.5378 0.0000 -0.0000 25. (0.00148) RY*( 3) C 1 s( 0.28%)p99.99( 71.61%)d99.37( 28.11%) -0.0000 -0.0110 0.0502 0.0137 -0.0010 0.7587 0.0221 0.3741 -0.0000 0.0000 -0.5110 -0.0000 -0.0000 0.0097 -0.1412 26. (0.00067) RY*( 4) C 1 s( 0.35%)p94.59( 33.45%)d99.99( 66.20%) 0.0000 0.0057 0.0473 0.0356 -0.0108 0.1286 -0.0096 0.5637 0.0000 0.0000 0.5454 0.0000 0.0000 -0.5733 0.1895 27. (0.00048) RY*( 5) C 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0113 -0.0327 0.0000 0.9668 -0.2532 -0.0000 0.0000 28. (0.00026) RY*( 6) C 1 s( 96.89%)p 0.01( 1.22%)d 0.02( 1.89%) 0.0000 0.0091 0.9531 -0.2458 -0.0062 -0.0788 -0.0390 0.0667 -0.0000 0.0000 0.0306 -0.0000 -0.0000 0.1277 -0.0406 29. (0.00004) RY*( 7) C 1 s( 0.00%)p 1.00( 30.15%)d 2.32( 69.85%) 30. (0.00003) RY*( 8) C 1 s( 19.37%)p 0.46( 8.83%)d 3.71( 71.80%) 31. (0.00000) RY*( 9) C 1 s( 80.28%)p 0.04( 3.44%)d 0.20( 16.28%) 32. (0.00000) RY*(10) C 1 s( 0.97%)p 0.41( 0.40%)d99.99( 98.63%) 33. (0.00501) RY*( 1) C 2 s( 26.39%)p 2.41( 63.52%)d 0.38( 10.09%) -0.0000 -0.0100 0.5133 -0.0167 0.0202 0.7860 -0.0261 -0.1277 0.0000 0.0000 0.1214 0.0000 0.0000 -0.2915 0.0341 34. (0.00413) RY*( 2) C 2 s( 0.68%)p99.99( 95.97%)d 4.95( 3.35%) -0.0000 -0.0086 0.0804 0.0155 0.0217 -0.2580 0.0178 -0.9446 -0.0000 -0.0000 -0.0685 -0.0000 -0.0000 -0.1698 -0.0043 35. (0.00230) RY*( 3) C 2 s( 0.00%)p 1.00( 82.26%)d 0.22( 17.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0252 0.9066 0.0000 0.3085 0.2867 0.0000 0.0000 36. (0.00091) RY*( 4) C 2 s( 50.09%)p 0.64( 31.85%)d 0.36( 18.07%) 0.0000 0.0180 0.6956 0.1290 -0.0060 -0.5282 0.0044 0.1985 0.0000 0.0000 0.3810 0.0000 0.0000 -0.1195 0.1457 37. (0.00063) RY*( 5) C 2 s( 0.00%)p 1.00( 0.80%)d99.99( 99.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0074 -0.0894 0.0000 0.8059 -0.5852 0.0000 0.0000 38. (0.00024) RY*( 6) C 2 s( 2.17%)p 3.23( 7.01%)d41.77( 90.81%) 0.0000 -0.0114 0.1415 0.0398 -0.0001 0.1553 0.0168 -0.2139 0.0000 0.0000 0.3211 0.0000 0.0000 0.8964 0.0396 39. (0.00012) RY*( 7) C 2 s( 20.83%)p 0.04( 0.74%)d 3.76( 78.43%) -0.0000 -0.0010 0.4386 0.1263 -0.0093 -0.0463 -0.0248 0.0672 -0.0000 -0.0000 -0.8472 -0.0000 -0.0000 0.2549 -0.0406 40. (0.00003) RY*( 8) C 2 s( 87.59%)p 0.01( 0.96%)d 0.13( 11.45%) 41. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 17.04%)d 4.87( 82.96%) 42. (0.00001) RY*(10) C 2 s( 12.31%)p 0.00( 0.03%)d 7.12( 87.67%) 43. (0.00319) RY*( 1) C 3 s( 16.79%)p 3.71( 62.34%)d 1.24( 20.87%) 0.0000 -0.0149 0.4095 -0.0022 -0.0082 0.0119 0.0264 0.7890 0.0000 0.0000 -0.1148 0.0000 0.0000 0.4397 0.0473 44. (0.00214) RY*( 2) C 3 s( 0.33%)p99.99( 96.34%)d 9.98( 3.32%) 0.0000 -0.0122 -0.0390 0.0407 0.0423 -0.9788 0.0083 -0.0589 -0.0000 -0.0000 -0.1206 -0.0000 -0.0000 0.1367 0.0054 45. (0.00190) RY*( 3) C 3 s( 0.00%)p 1.00( 76.10%)d 0.31( 23.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0161 0.8722 0.0000 0.2399 -0.4259 0.0000 0.0000 46. (0.00020) RY*( 4) C 3 s( 48.32%)p 0.57( 27.57%)d 0.50( 24.11%) 0.0000 0.0235 0.6292 0.2945 -0.0025 0.0483 -0.0074 -0.5228 0.0000 0.0000 0.1945 0.0000 0.0000 0.3779 0.2460 47. (0.00011) RY*( 5) C 3 s( 37.70%)p 0.10( 3.86%)d 1.55( 58.44%) -0.0000 -0.0165 0.6110 -0.0584 -0.0087 -0.1532 -0.0052 0.1227 -0.0000 -0.0000 0.1234 -0.0000 -0.0000 -0.7353 -0.1687 48. (0.00003) RY*( 6) C 3 s( 5.57%)p 1.18( 6.56%)d15.76( 87.87%) 49. (0.00001) RY*( 7) C 3 s( 0.00%)p 1.00( 12.25%)d 7.16( 87.75%) 50. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 11.74%)d 7.52( 88.26%) 51. (0.00000) RY*( 9) C 3 s( 90.94%)p 0.03( 2.32%)d 0.07( 6.74%) 52. (0.00001) RY*(10) C 3 s( 0.47%)p 2.25( 1.05%)d99.99( 98.48%) 53. (0.00385) RY*( 1) C 4 s( 19.64%)p 3.12( 61.31%)d 0.97( 19.06%) -0.0000 -0.0149 0.4429 0.0034 -0.0261 -0.7588 0.0167 0.1906 -0.0000 -0.0000 0.1580 -0.0000 -0.0000 -0.4040 0.0486 54. (0.00194) RY*( 2) C 4 s( 1.46%)p63.99( 93.28%)d 3.61( 5.27%) -0.0000 0.0083 0.1169 -0.0291 0.0207 -0.2789 0.0401 -0.9235 -0.0000 -0.0000 0.0306 -0.0000 -0.0000 0.2273 -0.0064 55. (0.00151) RY*( 3) C 4 s( 0.00%)p 1.00( 64.02%)d 0.56( 35.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0174 0.7999 0.0000 0.3417 -0.4930 0.0000 0.0000 56. (0.00019) RY*( 4) C 4 s( 37.94%)p 0.79( 29.85%)d 0.85( 32.21%) 0.0000 0.0246 0.5036 0.3538 0.0083 0.5189 -0.0046 -0.1708 0.0000 0.0000 0.3917 0.0000 0.0000 -0.3171 0.2609 57. (0.00005) RY*( 5) C 4 s( 33.82%)p 0.20( 6.85%)d 1.75( 59.33%) 58. (0.00003) RY*( 6) C 4 s( 16.65%)p 0.27( 4.46%)d 4.74( 78.89%) 59. (0.00000) RY*( 7) C 4 s( 0.00%)p 1.00( 15.50%)d 5.45( 84.50%) 60. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 20.58%)d 3.86( 79.42%) 61. (0.00000) RY*( 9) C 4 s( 86.78%)p 0.03( 3.02%)d 0.12( 10.19%) 62. (0.00001) RY*(10) C 4 s( 3.82%)p 0.34( 1.29%)d24.85( 94.90%) 63. (0.00362) RY*( 1) C 5 s( 11.14%)p 6.37( 70.97%)d 1.60( 17.89%) -0.0000 -0.0160 0.3334 0.0036 -0.0098 0.2887 -0.0269 -0.7909 -0.0000 -0.0000 -0.1024 -0.0000 -0.0000 0.4079 0.0443 64. (0.00199) RY*( 2) C 5 s( 7.02%)p13.13( 92.15%)d 0.12( 0.84%) -0.0000 -0.0020 0.2630 -0.0315 0.0394 -0.9347 0.0013 -0.2149 -0.0000 -0.0000 0.0756 -0.0000 -0.0000 0.0481 0.0185 65. (0.00169) RY*( 3) C 5 s( 0.00%)p 1.00( 71.65%)d 0.40( 28.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.8463 0.0000 -0.3041 0.4371 0.0000 0.0000 66. (0.00025) RY*( 4) C 5 s( 28.68%)p 1.02( 29.27%)d 1.47( 42.05%) 0.0000 0.0256 0.4687 0.2578 -0.0044 0.0305 0.0027 0.5402 0.0000 0.0000 -0.0490 0.0000 0.0000 0.6041 0.2306 67. (0.00011) RY*( 5) C 5 s( 30.77%)p 0.11( 3.40%)d 2.14( 65.83%) 0.0000 -0.0055 0.5355 0.1443 -0.0169 0.1819 0.0098 -0.0238 0.0000 0.0000 0.6486 0.0000 0.0000 -0.4664 0.1417 68. (0.00003) RY*( 6) C 5 s( 0.00%)p 1.00( 26.32%)d 2.80( 73.68%) 69. (0.00002) RY*( 7) C 5 s( 25.03%)p 0.03( 0.79%)d 2.96( 74.17%) 70. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 2.13%)d46.04( 97.87%) 71. (0.00000) RY*( 9) C 5 s( 90.26%)p 0.03( 2.38%)d 0.08( 7.36%) 72. (0.00001) RY*(10) C 5 s( 7.22%)p 0.15( 1.08%)d12.70( 91.70%) 73. (0.00102) RY*( 1) H 6 s(100.00%) -0.0036 1.0000 74. (0.00068) RY*( 1) H 7 s(100.00%) -0.0030 1.0000 75. (0.00060) RY*( 1) H 8 s(100.00%) -0.0028 1.0000 76. (0.00216) RY*( 1) N 9 s( 1.53%)p59.51( 90.79%)d 5.04( 7.69%) 0.0000 0.0004 0.1235 0.0024 -0.0374 -0.9472 -0.0047 -0.0964 -0.0000 -0.0000 -0.2266 -0.0000 -0.0000 0.1559 -0.0354 77. (0.00103) RY*( 2) N 9 s( 0.00%)p 1.00( 73.87%)d 0.35( 26.13%) 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0142 0.8594 -0.0000 0.0221 0.5107 -0.0000 0.0000 78. (0.00022) RY*( 3) N 9 s( 70.14%)p 0.42( 29.40%)d 0.01( 0.46%) -0.0000 -0.0072 0.8348 -0.0668 0.0130 0.1739 0.0151 -0.5132 0.0000 0.0000 -0.0609 -0.0000 -0.0000 0.0005 0.0298 79. (0.00012) RY*( 4) N 9 s( 23.71%)p 2.84( 67.34%)d 0.38( 8.96%) 0.0000 0.0156 0.4783 0.0895 -0.0052 0.0670 -0.0352 0.8171 0.0000 -0.0000 -0.2521 -0.0000 -0.0000 0.1608 -0.0122 80. (0.00001) RY*( 5) N 9 s( 10.17%)p 0.15( 1.57%)d 8.68( 88.26%) 81. (0.00000) RY*( 6) N 9 s( 5.96%)p 1.72( 10.27%)d14.06( 83.77%) 82. (0.00001) RY*( 7) N 9 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 83. (0.00001) RY*( 8) N 9 s( 0.00%)p 1.00( 26.12%)d 2.83( 73.88%) 84. (0.00000) RY*( 9) N 9 s( 88.52%)p 0.01( 0.58%)d 0.12( 10.90%) 85. (0.00000) RY*(10) N 9 s( 0.04%)p 5.66( 0.20%)d99.99( 99.76%) 86. (0.00199) RY*( 1) H 10 s(100.00%) 0.0039 1.0000 87. (0.00199) RY*( 1) H 11 s(100.00%) 0.0039 1.0000 88. (0.00199) RY*( 1) H 12 s(100.00%) -0.0048 1.0000 89. (0.00199) RY*( 1) H 13 s(100.00%) -0.0048 1.0000 90. (0.04512) BD*( 1) C 1 - C 2 ( 50.87%) 0.7132* C 1 s( 29.39%)p 2.40( 70.55%)d 0.00( 0.05%) 0.0002 0.5420 -0.0114 0.0008 -0.8358 -0.0072 0.0827 0.0122 0.0000 -0.0000 -0.0062 0.0000 0.0000 0.0201 -0.0100 ( 49.13%) -0.7009* C 2 s( 37.61%)p 1.66( 62.36%)d 0.00( 0.03%) -0.0001 0.6132 -0.0070 0.0007 0.7828 -0.0033 -0.1042 0.0083 0.0000 0.0000 -0.0040 0.0000 0.0000 0.0153 -0.0076 91. (0.00814) BD*( 1) C 1 - N 9 ( 58.63%) 0.7657* C 1 s( 24.15%)p 3.14( 75.74%)d 0.00( 0.11%) 0.0000 -0.4905 0.0302 0.0017 -0.2348 -0.0341 0.8369 0.0256 0.0000 -0.0000 0.0143 0.0000 0.0000 0.0248 0.0167 ( 41.37%) -0.6432* N 9 s( 30.88%)p 2.24( 69.05%)d 0.00( 0.07%) -0.0001 -0.5557 -0.0002 -0.0010 0.2375 -0.0089 -0.7961 -0.0152 -0.0000 -0.0000 0.0240 0.0000 0.0000 0.0077 0.0059 92. (0.02163) BD*( 1) C 1 - H 12 ( 37.82%) 0.6150* C 1 s( 23.27%)p 3.29( 76.66%)d 0.00( 0.07%) 0.0002 -0.4821 -0.0150 -0.0001 -0.3496 -0.0083 -0.3803 0.0092 0.7066 -0.0188 -0.0089 0.0121 0.0169 0.0014 -0.0130 ( 62.18%) -0.7885* H 12 s(100.00%) -1.0000 -0.0048 93. (0.02163) BD*( 1) C 1 - H 13 ( 37.82%) 0.6150* C 1 s( 23.27%)p 3.29( 76.66%)d 0.00( 0.07%) 0.0002 -0.4821 -0.0150 -0.0001 -0.3496 -0.0083 -0.3803 0.0092 -0.7066 0.0188 -0.0089 -0.0121 -0.0169 0.0014 -0.0130 ( 62.18%) -0.7885* H 13 s(100.00%) -1.0000 -0.0048 94. (0.01830) BD*( 1) C 2 - C 3 ( 49.26%) 0.7019* C 2 s( 25.17%)p 2.97( 74.77%)d 0.00( 0.06%) 0.0003 -0.5015 -0.0146 0.0026 0.2840 -0.0311 -0.8161 -0.0001 -0.0000 -0.0000 0.0179 -0.0000 -0.0000 0.0094 0.0143 ( 50.74%) -0.7123* C 3 s( 26.56%)p 2.76( 73.37%)d 0.00( 0.07%) 0.0000 -0.5152 -0.0134 0.0002 -0.6894 -0.0188 0.5073 -0.0270 -0.0000 -0.0000 0.0207 -0.0000 -0.0000 0.0046 0.0143 95. (0.01134) BD*( 1) C 2 - C 5 ( 49.22%) 0.7016* C 2 s( 37.17%)p 1.69( 62.79%)d 0.00( 0.04%) 0.0001 -0.6096 0.0101 -0.0012 0.5528 -0.0045 0.5667 0.0332 -0.0000 -0.0000 -0.0163 -0.0000 -0.0000 -0.0058 0.0107 ( 50.78%) -0.7126* C 5 s( 37.39%)p 1.67( 62.56%)d 0.00( 0.05%) -0.0001 -0.6114 0.0054 -0.0034 -0.7123 -0.0343 -0.3413 0.0228 -0.0000 -0.0000 -0.0182 -0.0000 -0.0000 -0.0052 0.0122 96. (0.04058) BD*( 2) C 2 - C 5 ( 52.25%) 0.7228* C 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0129 0.0000 -0.0251 -0.0199 0.0000 0.0000 ( 47.75%) -0.6910* C 5 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0191 0.0000 0.0236 0.0186 0.0000 0.0000 97. (0.00309) BD*( 1) C 3 - C 4 ( 48.93%) 0.6995* C 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9993 0.0210 -0.0000 0.0237 0.0187 -0.0000 -0.0000 ( 51.07%) -0.7146* C 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9993 0.0217 -0.0000 -0.0260 -0.0180 -0.0000 -0.0000 98. (0.00483) BD*( 2) C 3 - C 4 ( 50.01%) 0.7072* C 3 s( 37.28%)p 1.68( 62.67%)d 0.00( 0.05%) 0.0000 0.6104 -0.0125 0.0019 -0.7102 -0.0436 -0.3463 0.0232 0.0000 0.0000 0.0183 0.0000 0.0000 0.0053 -0.0109 ( 49.99%) -0.7070* C 4 s( 37.35%)p 1.68( 62.60%)d 0.00( 0.05%) 0.0001 0.6111 -0.0110 0.0024 0.5396 -0.0124 0.5766 0.0469 0.0000 0.0000 0.0179 0.0000 0.0000 0.0056 -0.0114 99. (0.02055) BD*( 1) C 3 - H 8 ( 38.18%) 0.6179* C 3 s( 36.04%)p 1.77( 63.91%)d 0.00( 0.05%) 0.0002 -0.6003 0.0007 0.0014 -0.1315 -0.0015 -0.7885 0.0016 -0.0000 -0.0000 -0.0068 -0.0000 -0.0000 0.0183 0.0098 ( 61.82%) -0.7863* H 8 s(100.00%) -1.0000 -0.0028 100. (0.00522) BD*( 1) C 4 - C 5 ( 50.12%) 0.7079* C 4 s( 26.97%)p 2.71( 72.96%)d 0.00( 0.06%) -0.0002 0.5192 0.0108 -0.0004 0.2760 -0.0351 -0.8075 -0.0150 0.0000 0.0000 -0.0191 0.0000 0.0000 -0.0089 -0.0143 ( 49.88%) -0.7063* C 5 s( 26.60%)p 2.76( 73.33%)d 0.00( 0.06%) -0.0003 0.5157 0.0059 -0.0015 -0.6866 -0.0238 0.5106 -0.0261 0.0000 0.0000 -0.0207 0.0000 0.0000 -0.0050 -0.0137 101. (0.02158) BD*( 1) C 4 - H 7 ( 38.20%) 0.6181* C 4 s( 35.56%)p 1.81( 64.39%)d 0.00( 0.05%) -0.0002 0.5963 0.0002 -0.0015 -0.7946 0.0052 0.1118 -0.0044 -0.0000 -0.0000 -0.0050 -0.0000 -0.0000 0.0193 -0.0096 ( 61.80%) -0.7861* H 7 s(100.00%) 1.0000 0.0030 102. (0.02156) BD*( 1) C 5 - H 6 ( 38.28%) 0.6187* C 5 s( 35.89%)p 1.78( 64.06%)d 0.00( 0.05%) -0.0003 0.5991 -0.0012 -0.0016 -0.1361 -0.0094 -0.7887 0.0017 -0.0000 -0.0000 0.0067 -0.0000 -0.0000 -0.0180 -0.0098 ( 61.72%) -0.7856* H 6 s(100.00%) 1.0000 0.0036 103. (0.00815) BD*( 1) N 9 - H 10 ( 31.09%) 0.5575* N 9 s( 23.59%)p 3.23( 76.31%)d 0.00( 0.10%) 0.0001 -0.4857 0.0011 0.0013 0.2882 -0.0127 0.4242 0.0254 -0.7064 -0.0184 -0.0149 0.0250 0.0102 -0.0025 -0.0059 ( 68.91%) -0.8301* H 10 s(100.00%) -1.0000 0.0039 104. (0.00815) BD*( 1) N 9 - H 11 ( 31.09%) 0.5575* N 9 s( 23.59%)p 3.23( 76.31%)d 0.00( 0.10%) 0.0001 -0.4857 0.0011 0.0013 0.2882 -0.0127 0.4242 0.0254 0.7064 0.0184 -0.0149 -0.0250 -0.0102 -0.0025 -0.0059 ( 68.91%) -0.8301* H 11 s(100.00%) -1.0000 0.0039 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 90.0 172.1 90.0 173.6 1.5 -- -- -- 2. BD ( 1) C 1 - N 9 90.0 288.0 -- -- -- 90.0 105.7 2.3 3. BD ( 1) C 1 - H 12 142.4 48.9 143.1 46.0 1.9 -- -- -- 4. BD ( 1) C 1 - H 13 37.6 48.9 36.9 46.0 1.9 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 126.0 90.0 107.2 18.8 90.0 325.9 19.9 6. BD ( 1) C 2 - C 5 90.0 215.7 90.0 227.6 11.9 90.0 23.1 12.6 7. BD ( 2) C 2 - C 5 90.0 215.7 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 216.6 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 2) C 3 - C 4 90.0 216.6 90.0 203.2 13.4 90.0 49.8 13.2 11. BD ( 1) C 4 - C 5 90.0 305.8 90.0 286.3 19.5 90.0 145.7 19.9 14. BD ( 1) N 9 - H 10 37.1 230.5 36.0 238.5 4.9 -- -- -- 15. BD ( 1) N 9 - H 11 142.9 230.5 144.0 238.5 4.9 -- -- -- 22. LP ( 1) N 9 -- -- 90.0 355.8 -- -- -- -- 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 / 63. RY*( 1) C 5 0.88 2.01 0.038 1. BD ( 1) C 1 - C 2 / 76. RY*( 1) N 9 0.77 1.54 0.031 1. BD ( 1) C 1 - C 2 / 92. BD*( 1) C 1 - H 12 0.71 1.09 0.025 1. BD ( 1) C 1 - C 2 / 93. BD*( 1) C 1 - H 13 0.71 1.09 0.025 1. BD ( 1) C 1 - C 2 / 95. BD*( 1) C 2 - C 5 3.46 1.31 0.060 2. BD ( 1) C 1 - N 9 / 34. RY*( 2) C 2 1.16 1.58 0.038 2. BD ( 1) C 1 - N 9 / 90. BD*( 1) C 1 - C 2 0.64 1.15 0.025 2. BD ( 1) C 1 - N 9 / 94. BD*( 1) C 2 - C 3 2.98 1.04 0.050 3. BD ( 1) C 1 - H 12 / 35. RY*( 3) C 2 0.78 1.41 0.030 3. BD ( 1) C 1 - H 12 / 77. RY*( 2) N 9 0.50 1.75 0.027 3. BD ( 1) C 1 - H 12 / 95. BD*( 1) C 2 - C 5 2.54 1.16 0.049 3. BD ( 1) C 1 - H 12 / 96. BD*( 2) C 2 - C 5 4.51 0.56 0.045 3. BD ( 1) C 1 - H 12 /103. BD*( 1) N 9 - H 10 3.06 0.96 0.049 4. BD ( 1) C 1 - H 13 / 35. RY*( 3) C 2 0.78 1.41 0.030 4. BD ( 1) C 1 - H 13 / 77. RY*( 2) N 9 0.50 1.75 0.027 4. BD ( 1) C 1 - H 13 / 95. BD*( 1) C 2 - C 5 2.54 1.16 0.049 4. BD ( 1) C 1 - H 13 / 96. BD*( 2) C 2 - C 5 4.51 0.56 0.045 4. BD ( 1) C 1 - H 13 /104. BD*( 1) N 9 - H 11 3.06 0.96 0.049 5. BD ( 1) C 2 - C 3 / 25. RY*( 3) C 1 0.63 1.54 0.028 5. BD ( 1) C 2 - C 3 / 54. RY*( 2) C 4 0.97 1.23 0.031 5. BD ( 1) C 2 - C 3 / 91. BD*( 1) C 1 - N 9 2.58 0.89 0.043 5. BD ( 1) C 2 - C 3 / 95. BD*( 1) C 2 - C 5 0.63 1.19 0.025 5. BD ( 1) C 2 - C 3 / 98. BD*( 2) C 3 - C 4 0.66 1.19 0.025 5. BD ( 1) C 2 - C 3 /101. BD*( 1) C 4 - H 7 9.07 1.01 0.086 5. BD ( 1) C 2 - C 3 /102. BD*( 1) C 5 - H 6 8.53 1.00 0.083 6. BD ( 1) C 2 - C 5 / 23. RY*( 1) C 1 0.72 1.59 0.030 6. BD ( 1) C 2 - C 5 / 53. RY*( 1) C 4 0.51 2.13 0.029 6. BD ( 1) C 2 - C 5 / 90. BD*( 1) C 1 - C 2 3.36 1.16 0.056 6. BD ( 1) C 2 - C 5 / 99. BD*( 1) C 3 - H 8 3.38 1.19 0.057 6. BD ( 1) C 2 - C 5 /101. BD*( 1) C 4 - H 7 3.73 1.19 0.060 6. BD ( 1) C 2 - C 5 /102. BD*( 1) C 5 - H 6 2.19 1.19 0.046 7. BD ( 2) C 2 - C 5 / 45. RY*( 3) C 3 0.94 1.13 0.029 7. BD ( 2) C 2 - C 5 / 55. RY*( 3) C 4 1.16 1.27 0.034 7. BD ( 2) C 2 - C 5 / 92. BD*( 1) C 1 - H 12 2.45 0.70 0.037 7. BD ( 2) C 2 - C 5 / 93. BD*( 1) C 1 - H 13 2.45 0.70 0.037 8. BD ( 1) C 3 - C 4 / 65. RY*( 3) C 5 1.02 1.19 0.031 9. BD ( 2) C 3 - C 4 / 33. RY*( 1) C 2 0.99 2.00 0.040 9. BD ( 2) C 3 - C 4 / 90. BD*( 1) C 1 - C 2 5.15 1.16 0.070 9. BD ( 2) C 3 - C 4 / 99. BD*( 1) C 3 - H 8 2.09 1.19 0.044 9. BD ( 2) C 3 - C 4 /101. BD*( 1) C 4 - H 7 1.96 1.19 0.043 9. BD ( 2) C 3 - C 4 /102. BD*( 1) C 5 - H 6 3.84 1.19 0.060 10. BD ( 1) C 3 - H 8 / 33. RY*( 1) C 2 0.77 1.84 0.034 10. BD ( 1) C 3 - H 8 / 53. RY*( 1) C 4 1.03 1.97 0.040 10. BD ( 1) C 3 - H 8 / 98. BD*( 2) C 3 - C 4 1.66 1.21 0.040 10. BD ( 1) C 3 - H 8 /100. BD*( 1) C 4 - C 5 0.71 0.90 0.023 11. BD ( 1) C 4 - C 5 / 34. RY*( 2) C 2 1.30 1.41 0.039 11. BD ( 1) C 4 - C 5 / 44. RY*( 2) C 3 0.89 1.21 0.030 11. BD ( 1) C 4 - C 5 / 90. BD*( 1) C 1 - C 2 11.42 0.99 0.095 11. BD ( 1) C 4 - C 5 / 95. BD*( 1) C 2 - C 5 0.86 1.20 0.029 11. BD ( 1) C 4 - C 5 / 98. BD*( 2) C 3 - C 4 0.68 1.19 0.026 11. BD ( 1) C 4 - C 5 / 99. BD*( 1) C 3 - H 8 8.72 1.01 0.084 12. BD ( 1) C 4 - H 7 / 43. RY*( 1) C 3 0.95 1.99 0.039 12. BD ( 1) C 4 - H 7 / 94. BD*( 1) C 2 - C 3 0.78 0.89 0.024 12. BD ( 1) C 4 - H 7 / 98. BD*( 2) C 3 - C 4 1.52 1.21 0.038 13. BD ( 1) C 5 - H 6 / 33. RY*( 1) C 2 1.70 1.84 0.050 13. BD ( 1) C 5 - H 6 / 53. RY*( 1) C 4 0.51 1.97 0.028 13. BD ( 1) C 5 - H 6 / 94. BD*( 1) C 2 - C 3 1.00 0.88 0.027 13. BD ( 1) C 5 - H 6 / 95. BD*( 1) C 2 - C 5 2.24 1.21 0.046 14. BD ( 1) N 9 - H 10 / 24. RY*( 2) C 1 0.76 1.87 0.034 14. BD ( 1) N 9 - H 10 / 92. BD*( 1) C 1 - H 12 2.75 1.04 0.048 15. BD ( 1) N 9 - H 11 / 24. RY*( 2) C 1 0.76 1.87 0.034 15. BD ( 1) N 9 - H 11 / 93. BD*( 1) C 1 - H 13 2.75 1.04 0.048 16. CR ( 1) C 1 / 33. RY*( 1) C 2 0.52 11.38 0.069 16. CR ( 1) C 1 / 36. RY*( 4) C 2 1.20 11.32 0.104 16. CR ( 1) C 1 / 94. BD*( 1) C 2 - C 3 0.68 10.43 0.075 16. CR ( 1) C 1 / 95. BD*( 1) C 2 - C 5 1.11 10.75 0.098 17. CR ( 1) C 2 / 23. RY*( 1) C 1 0.97 10.94 0.092 17. CR ( 1) C 2 / 25. RY*( 3) C 1 0.68 11.07 0.077 17. CR ( 1) C 2 / 64. RY*( 2) C 5 2.19 10.77 0.137 17. CR ( 1) C 2 / 95. BD*( 1) C 2 - C 5 1.52 10.72 0.114 17. CR ( 1) C 2 / 99. BD*( 1) C 3 - H 8 0.71 10.54 0.078 17. CR ( 1) C 2 /102. BD*( 1) C 5 - H 6 1.60 10.54 0.116 18. CR ( 1) C 3 / 34. RY*( 2) C 2 0.53 10.93 0.068 18. CR ( 1) C 3 / 53. RY*( 1) C 4 0.68 11.48 0.079 18. CR ( 1) C 3 / 54. RY*( 2) C 4 1.92 10.76 0.128 18. CR ( 1) C 3 / 75. RY*( 1) H 8 0.56 10.57 0.069 18. CR ( 1) C 3 / 90. BD*( 1) C 1 - C 2 0.96 10.51 0.091 18. CR ( 1) C 3 / 98. BD*( 2) C 3 - C 4 1.53 10.72 0.114 18. CR ( 1) C 3 /101. BD*( 1) C 4 - H 7 1.61 10.54 0.117 19. CR ( 1) C 4 / 43. RY*( 1) C 3 0.59 11.51 0.073 19. CR ( 1) C 4 / 44. RY*( 2) C 3 1.88 10.74 0.127 19. CR ( 1) C 4 / 63. RY*( 1) C 5 0.53 11.43 0.070 19. CR ( 1) C 4 / 74. RY*( 1) H 7 0.56 10.58 0.069 19. CR ( 1) C 4 / 98. BD*( 2) C 3 - C 4 1.55 10.72 0.115 19. CR ( 1) C 4 / 99. BD*( 1) C 3 - H 8 1.65 10.54 0.118 19. CR ( 1) C 4 /102. BD*( 1) C 5 - H 6 0.79 10.54 0.082 20. CR ( 1) C 5 / 33. RY*( 1) C 2 1.50 11.35 0.116 20. CR ( 1) C 5 / 34. RY*( 2) C 2 2.00 10.93 0.132 20. CR ( 1) C 5 / 73. RY*( 1) H 6 0.55 10.57 0.068 20. CR ( 1) C 5 / 90. BD*( 1) C 1 - C 2 2.25 10.50 0.139 20. CR ( 1) C 5 / 95. BD*( 1) C 2 - C 5 1.80 10.71 0.124 20. CR ( 1) C 5 /101. BD*( 1) C 4 - H 7 0.73 10.53 0.079 21. CR ( 1) N 9 / 23. RY*( 1) C 1 1.06 15.05 0.113 22. LP ( 1) N 9 / 23. RY*( 1) C 1 1.42 1.18 0.037 22. LP ( 1) N 9 / 25. RY*( 3) C 1 0.60 1.32 0.025 22. LP ( 1) N 9 / 90. BD*( 1) C 1 - C 2 8.10 0.76 0.070 22. LP ( 1) N 9 / 92. BD*( 1) C 1 - H 12 0.96 0.74 0.024 22. LP ( 1) N 9 / 93. BD*( 1) C 1 - H 13 0.96 0.74 0.024 22. LP ( 1) N 9 / 94. BD*( 1) C 2 - C 3 0.82 0.64 0.021 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H7N) 1. BD ( 1) C 1 - C 2 1.99100 -0.65062 95(g),63(v),76(v),92(g) 93(g) 2. BD ( 1) C 1 - N 9 1.99192 -0.69926 94(v),34(v),90(g) 3. BD ( 1) C 1 - H 12 1.96554 -0.49330 96(v),103(v),95(v),35(v) 77(v) 4. BD ( 1) C 1 - H 13 1.96554 -0.49330 96(v),104(v),95(v),35(v) 77(v) 5. BD ( 1) C 2 - C 3 1.95935 -0.52341 101(v),102(v),91(v),54(v) 98(g),25(v),95(g) 6. BD ( 1) C 2 - C 5 1.97962 -0.70757 101(v),90(g),99(v),102(g) 23(v),53(v) 7. BD ( 2) C 2 - C 5 1.97428 -0.25874 92(v),93(v),55(v),45(v) 8. BD ( 1) C 3 - C 4 1.99419 -0.26203 65(v) 9. BD ( 2) C 3 - C 4 1.98357 -0.70586 90(v),102(v),99(g),101(g) 33(v) 10. BD ( 1) C 3 - H 8 1.99238 -0.54539 98(g),53(v),33(v),100(v) 11. BD ( 1) C 4 - C 5 1.96598 -0.53109 90(v),99(v),34(v),44(v) 95(g),98(g) 12. BD ( 1) C 4 - H 7 1.99314 -0.54611 98(g),43(v),94(v) 13. BD ( 1) C 5 - H 6 1.99150 -0.54245 95(g),33(v),94(v),53(v) 14. BD ( 1) N 9 - H 10 1.99063 -0.60016 92(v),24(v) 15. BD ( 1) N 9 - H 11 1.99063 -0.60016 93(v),24(v) 16. CR ( 1) C 1 1.99920 -10.08487 36(v),95(v),94(v),33(v) 17. CR ( 1) C 2 1.99899 -10.05657 64(v),102(v),95(g),23(v) 99(v),25(v) 18. CR ( 1) C 3 1.99898 -10.05532 54(v),101(v),98(g),90(v) 53(v),75(v),34(v) 19. CR ( 1) C 4 1.99904 -10.06114 44(v),99(v),98(g),102(v) 43(v),74(v),63(v) 20. CR ( 1) C 5 1.99886 -10.04858 90(v),34(v),95(g),33(v) 101(v),73(v) 21. CR ( 1) N 9 1.99971 -14.16597 23(v) 22. LP ( 1) N 9 1.95699 -0.30196 90(v),23(v),92(v),93(v) 94(r),25(v) 23. RY*( 1) C 1 0.00403 0.88284 24. RY*( 2) C 1 0.00202 1.26791 25. RY*( 3) C 1 0.00148 1.01569 26. RY*( 4) C 1 0.00067 1.70733 27. RY*( 5) C 1 0.00048 1.93273 28. RY*( 6) C 1 0.00026 1.65667 29. RY*( 7) C 1 0.00004 1.60935 30. RY*( 8) C 1 0.00003 2.50687 31. RY*( 9) C 1 0.00000 3.49072 32. RY*( 10) C 1 0.00000 2.05429 33. RY*( 1) C 2 0.00501 1.29886 34. RY*( 2) C 2 0.00413 0.87937 35. RY*( 3) C 2 0.00230 0.91304 36. RY*( 4) C 2 0.00091 1.23217 37. RY*( 5) C 2 0.00063 1.90333 38. RY*( 6) C 2 0.00024 2.18995 39. RY*( 7) C 2 0.00012 2.16889 40. RY*( 8) C 2 0.00003 4.01095 41. RY*( 9) C 2 0.00000 1.70427 42. RY*( 10) C 2 0.00001 2.48046 43. RY*( 1) C 3 0.00319 1.44464 44. RY*( 2) C 3 0.00214 0.68240 45. RY*( 3) C 3 0.00190 0.86768 46. RY*( 4) C 3 0.00020 1.34151 47. RY*( 5) C 3 0.00011 1.84898 48. RY*( 6) C 3 0.00003 2.18103 49. RY*( 7) C 3 0.00001 1.71766 50. RY*( 8) C 3 0.00000 1.76799 51. RY*( 9) C 3 0.00000 4.00366 52. RY*( 10) C 3 0.00001 2.27060 53. RY*( 1) C 4 0.00385 1.42368 54. RY*( 2) C 4 0.00194 0.70243 55. RY*( 3) C 4 0.00151 1.00910 56. RY*( 4) C 4 0.00019 1.59907 57. RY*( 5) C 4 0.00005 1.67606 58. RY*( 6) C 4 0.00003 2.15396 59. RY*( 7) C 4 0.00000 1.70170 60. RY*( 8) C 4 0.00000 1.60780 61. RY*( 9) C 4 0.00000 3.89529 62. RY*( 10) C 4 0.00001 2.25943 63. RY*( 1) C 5 0.00362 1.36430 64. RY*( 2) C 5 0.00199 0.70844 65. RY*( 3) C 5 0.00169 0.92365 66. RY*( 4) C 5 0.00025 1.60665 67. RY*( 5) C 5 0.00011 1.78717 68. RY*( 6) C 5 0.00003 1.51800 69. RY*( 7) C 5 0.00002 2.13530 70. RY*( 8) C 5 0.00000 1.91444 71. RY*( 9) C 5 0.00000 3.98517 72. RY*( 10) C 5 0.00001 2.24521 73. RY*( 1) H 6 0.00102 0.52378 74. RY*( 1) H 7 0.00068 0.52320 75. RY*( 1) H 8 0.00060 0.51764 76. RY*( 1) N 9 0.00216 0.89058 77. RY*( 2) N 9 0.00103 1.26088 78. RY*( 3) N 9 0.00022 1.23855 79. RY*( 4) N 9 0.00012 1.02186 80. RY*( 5) N 9 0.00001 2.29351 81. RY*( 6) N 9 0.00000 1.84228 82. RY*( 7) N 9 0.00001 2.08464 83. RY*( 8) N 9 0.00001 1.76700 84. RY*( 9) N 9 0.00000 3.62149 85. RY*( 10) N 9 0.00000 2.06012 86. RY*( 1) H 10 0.00199 0.62960 87. RY*( 1) H 11 0.00199 0.62960 88. RY*( 1) H 12 0.00199 0.64277 89. RY*( 1) H 13 0.00199 0.64277 90. BD*( 1) C 1 - C 2 0.04512 0.45441 91. BD*( 1) C 1 - N 9 0.00814 0.36469 92. BD*( 1) C 1 - H 12 0.02163 0.44194 93. BD*( 1) C 1 - H 13 0.02163 0.44194 94. BD*( 1) C 2 - C 3 0.01830 0.34165 95. BD*( 1) C 2 - C 5 0.01134 0.66412 96. BD*( 2) C 2 - C 5 0.04058 0.06289 97. BD*( 1) C 3 - C 4 0.00309 0.05477 98. BD*( 2) C 3 - C 4 0.00483 0.66224 99. BD*( 1) C 3 - H 8 0.02055 0.48318 100. BD*( 1) C 4 - C 5 0.00522 0.35487 101. BD*( 1) C 4 - H 7 0.02158 0.48453 102. BD*( 1) C 5 - H 6 0.02156 0.48061 103. BD*( 1) N 9 - H 10 0.00815 0.46746 104. BD*( 1) N 9 - H 11 0.00815 0.46746 ------------------------------- Total Lewis 43.68102 ( 99.2751%) Valence non-Lewis 0.25986 ( 0.5906%) Rydberg non-Lewis 0.05911 ( 0.1344%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-47\SP\RB3LYP\6-31G(d)\C5H7N1\AVANAARTSEN\12-Apr-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\C5H7N\\0,1\C\C,1,1.490367946\C,2,1.589445368,1,133.9018954\C,3,1.334 424464,2,89.41766837,1,179.9999991,0\C,2,1.339302634,3,89.70834923,4,0 .,0\H,5,1.083850547,2,135.1902652,3,180.,0\H,4,1.084498716,3,135.08338 33,2,180.,0\H,3,1.083794224,2,134.9339269,5,179.9999988,0\N,1,1.464922 266,2,115.9238054,3,-180.,0\H,9,1.020018378,1,108.9215142,2,-57.429276 54,0\H,9,1.020018378,1,108.9215142,2,57.42927654,0\H,1,1.101413718,2,1 09.4959729,3,-57.20034379,0\H,1,1.101413718,2,109.4959729,3,57.2003437 9,0\\Version=ES64L-G16RevB.01\State=1-A'\HF=-249.3408255\RMSD=3.099e-0 9\Dipole=-0.0608504,0.,0.4176657\Quadrupole=3.2847497,-0.0897984,-3.19 49513,0.,-1.2087194,0.\PG=CS [SG(C5H3N1),X(H4)]\\@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 0 minutes 29.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 29.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 20:56:17 2019.