Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/608884/Gau-5876.inp" -scrdir="/scratch/webmo-5066/608884/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5877. 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-Methylaniline --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 N 5 B9 4 A8 3 D7 0 H 10 B10 5 A9 4 D8 0 H 10 B11 5 A10 4 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 4 A12 5 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 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 1.52 B10 1.07 B11 1.07 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 109.47122 A14 109.47122 A15 109.47122 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 -180. D9 0. D10 180. D11 180. D12 180. D13 -60. D14 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 6 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 7 0 0.000000 0.000000 5.909000 11 1 0 -0.926647 0.000000 6.444000 12 1 0 0.926647 0.000000 6.444000 13 1 0 2.177621 0.000000 4.221750 14 1 0 2.177621 0.000000 1.707250 15 1 0 -1.027662 0.000000 -0.363333 16 1 0 0.513831 0.889981 -0.363333 17 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 C 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 N 5.909000 4.369000 3.859238 2.550459 1.520000 11 H 6.510285 4.990781 4.715683 3.510637 2.254263 12 H 6.510285 4.990781 4.202978 2.784228 2.254263 13 H 4.750285 3.454536 2.184034 1.090000 2.184034 14 H 2.767081 2.184034 1.090000 2.184034 3.454536 15 H 1.090000 2.163046 3.457575 4.629883 4.862177 16 H 1.090000 2.163046 2.855081 4.199105 4.862177 17 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 N 2.550459 3.859238 4.732519 2.754786 0.000000 11 H 2.784228 4.202978 4.899157 2.550163 1.070000 12 H 3.510637 4.715683 5.663328 3.817705 1.070000 13 H 3.454536 3.939000 5.029000 4.355242 2.754786 14 H 3.939000 3.454536 4.355242 5.029000 4.732519 15 H 4.045331 2.623682 2.368485 4.727092 6.355962 16 H 4.490884 3.269104 3.510455 5.390637 6.355962 17 H 4.490884 3.269104 3.510455 5.390637 6.355962 11 12 13 14 15 11 H 0.000000 12 H 1.853294 0.000000 13 H 3.817705 2.550163 0.000000 14 H 5.663328 4.899157 2.514500 0.000000 15 H 6.808083 7.082310 5.594357 3.815908 0.000000 16 H 7.014758 6.877665 4.958150 2.801353 1.779963 17 H 7.014758 6.877665 4.958150 2.801353 1.779963 16 17 16 H 0.000000 17 H 1.779963 0.000000 Stoichiometry C7H9N Framework group CS[SG(C7H7N),X(H2)] Deg. of freedom 30 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 -2.961052 0.000000 2 6 0 -0.000000 -1.421052 0.000000 3 6 0 1.233653 -0.708802 -0.000000 4 6 0 1.233653 0.715698 -0.000000 5 6 0 0.000000 1.427948 -0.000000 6 6 0 -1.233653 0.715698 0.000000 7 6 0 -1.233653 -0.708802 0.000000 8 1 0 -2.177621 -1.253802 0.000000 9 1 0 -2.177621 1.260698 0.000000 10 7 0 0.000000 2.947948 -0.000000 11 1 0 -0.926647 3.482948 -0.000000 12 1 0 0.926647 3.482948 -0.000000 13 1 0 2.177621 1.260698 -0.000000 14 1 0 2.177621 -1.253802 -0.000000 15 1 0 -1.027662 -3.324385 0.000000 16 1 0 0.513831 -3.324385 -0.889981 17 1 0 0.513831 -3.324385 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2051768 1.3819122 1.0995859 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+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 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 **** 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 **** 15 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 **** 16 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 **** 17 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 104 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9004249636 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 138 RedAO= T EigKep= 5.16D-04 NBF= 104 34 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 104 34 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') (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") (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=70608864. 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) = -326.893600228 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0125 ********************************************************************** 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') (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") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.33845 -10.23367 -10.18645 -10.18580 -10.18564 Alpha occ. eigenvalues -- -10.18501 -10.18404 -10.17486 -0.86123 -0.81388 Alpha occ. eigenvalues -- -0.73959 -0.72774 -0.66141 -0.59858 -0.56455 Alpha occ. eigenvalues -- -0.49165 -0.48522 -0.45232 -0.43074 -0.41104 Alpha occ. eigenvalues -- -0.41064 -0.40428 -0.37557 -0.34948 -0.33463 Alpha occ. eigenvalues -- -0.33304 -0.27314 -0.23627 -0.18659 Alpha virt. eigenvalues -- 0.00251 0.02224 0.06321 0.09964 0.12085 Alpha virt. eigenvalues -- 0.12847 0.15185 0.15401 0.17104 0.18787 Alpha virt. eigenvalues -- 0.19268 0.20349 0.22106 0.24397 0.31700 Alpha virt. eigenvalues -- 0.32643 0.32780 0.35015 0.47818 0.50381 Alpha virt. eigenvalues -- 0.53140 0.53242 0.55241 0.56466 0.57638 Alpha virt. eigenvalues -- 0.59533 0.61289 0.61554 0.61687 0.62893 Alpha virt. eigenvalues -- 0.65391 0.66542 0.68018 0.71201 0.72681 Alpha virt. eigenvalues -- 0.75284 0.76269 0.79619 0.82368 0.83545 Alpha virt. eigenvalues -- 0.85351 0.86322 0.88135 0.89776 0.89859 Alpha virt. eigenvalues -- 0.92696 0.96251 0.99279 0.99491 1.00372 Alpha virt. eigenvalues -- 1.03652 1.12027 1.13935 1.16872 1.17700 Alpha virt. eigenvalues -- 1.26578 1.26946 1.35924 1.41275 1.41679 Alpha virt. eigenvalues -- 1.44782 1.46426 1.47639 1.49076 1.51960 Alpha virt. eigenvalues -- 1.55035 1.69469 1.76062 1.77709 1.78385 Alpha virt. eigenvalues -- 1.84188 1.88074 1.90498 1.91607 1.96793 Alpha virt. eigenvalues -- 1.97016 2.00622 2.01443 2.08695 2.13248 Alpha virt. eigenvalues -- 2.14780 2.18398 2.18528 2.28929 2.29520 Alpha virt. eigenvalues -- 2.31575 2.32140 2.33546 2.34016 2.40224 Alpha virt. eigenvalues -- 2.44130 2.59046 2.60298 2.61671 2.71939 Alpha virt. eigenvalues -- 2.77436 2.78664 2.81417 2.89348 3.05769 Alpha virt. eigenvalues -- 3.33901 3.75506 4.07100 4.11802 4.13301 Alpha virt. eigenvalues -- 4.25121 4.33409 4.41905 4.69013 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.33845 -10.23367 -10.18645 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0.20430 83 3PY 0.21995 84 3PZ 0.46547 85 4XX 0.00901 86 4YY 0.00309 87 4ZZ -0.02455 88 4XY 0.01329 89 4XZ 0.00271 90 4YZ 0.00469 91 7 C 1S 1.99191 92 2S 0.70923 93 2PX 0.74007 94 2PY 0.74202 95 2PZ 0.56353 96 3S 0.54059 97 3PX 0.22846 98 3PY 0.20911 99 3PZ 0.44616 100 4XX 0.00970 101 4YY 0.00270 102 4ZZ -0.02462 103 4XY 0.01294 104 4XZ 0.00282 105 4YZ 0.00543 106 8 H 1S 0.53208 107 2S 0.34328 108 9 H 1S 0.53147 109 2S 0.34963 110 10 N 1S 1.99156 111 2S 0.74645 112 2PX 0.74110 113 2PY 0.71352 114 2PZ 1.03514 115 3S 0.89756 116 3PX 0.44107 117 3PY 0.43108 118 3PZ 0.83010 119 4XX 0.02213 120 4YY 0.01117 121 4ZZ -0.02715 122 4XY 0.01007 123 4XZ 0.00003 124 4YZ 0.00224 125 11 H 1S 0.47868 126 2S 0.19772 127 12 H 1S 0.47874 128 2S 0.19792 129 13 H 1S 0.53146 130 2S 0.34891 131 14 H 1S 0.53161 132 2S 0.34370 133 15 H 1S 0.52907 134 2S 0.32057 135 16 H 1S 0.52716 136 2S 0.31397 137 17 H 1S 0.52716 138 2S 0.31397 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.190005 0.349983 -0.064089 0.005600 0.000382 0.006702 2 C 0.349983 4.667977 0.536664 -0.027029 -0.026248 -0.032714 3 C -0.064089 0.536664 4.959749 0.507400 -0.019106 -0.043480 4 C 0.005600 -0.027029 0.507400 5.000379 0.529872 -0.045026 5 C 0.000382 -0.026248 -0.019106 0.529872 4.483055 0.534671 6 C 0.006702 -0.032714 -0.043480 -0.045026 0.534671 5.007686 7 C -0.049865 0.555823 -0.027371 -0.041982 -0.019179 0.503418 8 H -0.009716 -0.037863 0.005385 0.000414 0.003099 -0.042307 9 H -0.000165 0.003559 0.000531 0.004940 -0.040361 0.345751 10 N 0.000000 0.000271 0.003731 -0.052460 0.276119 -0.053103 11 H -0.000000 -0.000001 -0.000079 0.002826 -0.018325 -0.002668 12 H -0.000000 -0.000002 -0.000087 -0.002724 -0.018251 0.002859 13 H -0.000154 0.003279 -0.038121 0.346295 -0.039770 0.005008 14 H -0.007140 -0.044830 0.355948 -0.040843 0.003206 0.000466 15 H 0.365632 -0.029996 0.003561 -0.000152 0.000000 0.000134 16 H 0.365450 -0.029609 -0.002681 0.000004 0.000023 -0.000172 17 H 0.365450 -0.029609 -0.002681 0.000004 0.000023 -0.000172 7 8 9 10 11 12 1 C -0.049865 -0.009716 -0.000165 0.000000 -0.000000 -0.000000 2 C 0.555823 -0.037863 0.003559 0.000271 -0.000001 -0.000002 3 C -0.027371 0.005385 0.000531 0.003731 -0.000079 -0.000087 4 C -0.041982 0.000414 0.004940 -0.052460 0.002826 -0.002724 5 C -0.019179 0.003099 -0.040361 0.276119 -0.018325 -0.018251 6 C 0.503418 -0.042307 0.345751 -0.053103 -0.002668 0.002859 7 C 4.938471 0.351252 -0.037612 0.003745 -0.000084 -0.000079 8 H 0.351252 0.602744 -0.004648 -0.000071 -0.000001 0.000002 9 H -0.037612 -0.004648 0.611422 -0.006892 0.004721 -0.000009 10 N 0.003745 -0.000071 -0.006892 7.060702 0.310523 0.310389 11 H -0.000084 -0.000001 0.004721 0.310523 0.404609 -0.025104 12 H -0.000079 0.000002 -0.000009 0.310389 -0.025104 0.404959 13 H 0.000509 0.000014 -0.000155 -0.006824 -0.000013 0.004711 14 H 0.004917 -0.000157 0.000014 -0.000072 0.000002 -0.000001 15 H -0.003214 0.006963 -0.000007 -0.000000 0.000000 0.000000 16 H 0.000651 0.000122 0.000003 -0.000000 0.000000 0.000000 17 H 0.000651 0.000122 0.000003 -0.000000 0.000000 0.000000 13 14 15 16 17 1 C -0.000154 -0.007140 0.365632 0.365450 0.365450 2 C 0.003279 -0.044830 -0.029996 -0.029609 -0.029609 3 C -0.038121 0.355948 0.003561 -0.002681 -0.002681 4 C 0.346295 -0.040843 -0.000152 0.000004 0.000004 5 C -0.039770 0.003206 0.000000 0.000023 0.000023 6 C 0.005008 0.000466 0.000134 -0.000172 -0.000172 7 C 0.000509 0.004917 -0.003214 0.000651 0.000651 8 H 0.000014 -0.000157 0.006963 0.000122 0.000122 9 H -0.000155 0.000014 -0.000007 0.000003 0.000003 10 N -0.006824 -0.000072 -0.000000 -0.000000 -0.000000 11 H -0.000013 0.000002 0.000000 0.000000 0.000000 12 H 0.004711 -0.000001 0.000000 0.000000 0.000000 13 H 0.610264 -0.004667 0.000002 -0.000000 -0.000000 14 H -0.004667 0.604531 0.000017 0.001955 0.001955 15 H 0.000002 0.000017 0.560618 -0.026961 -0.026961 16 H -0.000000 0.001955 -0.026961 0.564755 -0.032409 17 H -0.000000 0.001955 -0.026961 -0.032409 0.564755 Mulliken charges: 1 1 C -0.518076 2 C 0.140345 3 C -0.175272 4 C -0.187519 5 C 0.350788 6 C -0.187053 7 C -0.180051 8 H 0.124645 9 H 0.118905 10 N -0.846062 11 H 0.323594 12 H 0.323337 13 H 0.119621 14 H 0.124698 15 H 0.150364 16 H 0.158868 17 H 0.158868 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049976 2 C 0.140345 3 C -0.050574 4 C -0.067898 5 C 0.350788 6 C -0.068147 7 C -0.055407 10 N -0.199131 Electronic spatial extent (au): = 1077.4912 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0468 Y= 1.0105 Z= 0.0000 Tot= 1.0115 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0766 YY= -38.2294 ZZ= -52.4733 XY= -0.0681 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1832 YY= 6.0303 ZZ= -8.2136 XY= -0.0681 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3895 YYY= 39.0305 ZZZ= 0.0000 XYY= 0.1677 XXY= 9.2848 XXZ= -0.0000 XZZ= 0.5722 YZZ= -2.9422 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -304.1005 YYYY= -913.6220 ZZZZ= -60.4774 XXXY= 1.5883 XXXZ= -0.0000 YYYX= -0.2521 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -190.3191 XXZZ= -70.6841 YYZZ= -199.0508 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.8729 N-N= 3.339004249636D+02 E-N=-1.424846690638D+03 KE= 3.228590384137D+02 Symmetry A' KE= 3.112866145863D+02 Symmetry A" KE= 1.157242382746D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.338454 21.962784 2 O -10.233669 15.887827 3 O -10.186453 15.878647 4 O -10.185800 15.880452 5 O -10.185636 15.886073 6 O -10.185009 15.885342 7 O -10.184044 15.883572 8 O -10.174856 15.882277 9 O -0.861230 1.662639 10 O -0.813882 1.574657 11 O -0.739586 1.519916 12 O -0.727742 1.557640 13 O -0.661406 1.557293 14 O -0.598584 1.393849 15 O -0.564549 1.432551 16 O -0.491651 1.188849 17 O -0.485220 1.262296 18 O -0.452321 1.313215 19 O -0.430735 1.289189 20 O -0.411042 0.934222 21 O -0.410639 1.197356 22 O -0.404284 1.439300 23 O -0.375569 1.233788 24 O -0.349482 1.003925 25 O -0.334632 1.400369 26 O -0.333038 1.473425 27 O -0.273140 1.276015 28 O -0.236271 1.107660 29 O -0.186586 1.464389 30 V 0.002508 1.333257 31 V 0.022244 1.484553 32 V 0.063208 1.283723 33 V 0.099635 1.044454 34 V 0.120853 1.006802 35 V 0.128471 1.053493 36 V 0.151855 1.463053 37 V 0.154006 1.001757 38 V 0.171040 1.094625 39 V 0.187869 1.158722 40 V 0.192675 1.297728 41 V 0.203488 1.226009 42 V 0.221065 1.941292 43 V 0.243968 2.019834 44 V 0.317000 1.567396 45 V 0.326432 1.600184 46 V 0.327804 1.781003 47 V 0.350148 1.727367 48 V 0.478183 1.677504 49 V 0.503814 2.411620 50 V 0.531400 1.934158 51 V 0.532422 1.985102 52 V 0.552413 1.937120 53 V 0.564658 1.904729 54 V 0.576379 2.413990 55 V 0.595334 1.946775 56 V 0.612886 2.069798 57 V 0.615535 2.234299 58 V 0.616868 2.349491 59 V 0.628928 1.940582 60 V 0.653913 2.206954 61 V 0.665421 2.128286 62 V 0.680183 2.213690 63 V 0.712015 2.106167 64 V 0.726809 2.145990 65 V 0.752843 2.354288 66 V 0.762688 2.578456 67 V 0.796192 2.280890 68 V 0.823684 2.820719 69 V 0.835451 2.988050 70 V 0.853509 2.849672 71 V 0.863223 2.793011 72 V 0.881352 2.554103 73 V 0.897765 2.555506 74 V 0.898588 2.571353 75 V 0.926955 2.515388 76 V 0.962510 2.636767 77 V 0.992793 2.590757 78 V 0.994909 2.497325 79 V 1.003719 2.562786 80 V 1.036519 2.266987 81 V 1.120267 2.198554 82 V 1.139352 2.474799 83 V 1.168724 2.291422 84 V 1.177001 2.373314 85 V 1.265785 2.384488 86 V 1.269465 2.282103 87 V 1.359245 2.463148 88 V 1.412749 2.546973 89 V 1.416786 2.519693 90 V 1.447820 2.664298 91 V 1.464263 2.608994 92 V 1.476387 2.629461 93 V 1.490757 2.633190 94 V 1.519598 2.676084 95 V 1.550350 2.750982 96 V 1.694691 2.811034 97 V 1.760622 3.241902 98 V 1.777090 3.052444 99 V 1.783849 3.181055 100 V 1.841884 3.186603 101 V 1.880739 3.006789 102 V 1.904978 3.138279 103 V 1.916073 3.133366 104 V 1.967926 3.108424 105 V 1.970158 3.458711 106 V 2.006217 3.491813 107 V 2.014429 3.538321 108 V 2.086946 3.434797 109 V 2.132480 3.311468 110 V 2.147804 3.501146 111 V 2.183984 3.531098 112 V 2.185283 3.455768 113 V 2.289295 3.514595 114 V 2.295196 3.523065 115 V 2.315753 3.710135 116 V 2.321399 3.732918 117 V 2.335459 3.716665 118 V 2.340163 3.599788 119 V 2.402244 3.652354 120 V 2.441302 3.863045 121 V 2.590461 4.265408 122 V 2.602977 4.026952 123 V 2.616708 3.877234 124 V 2.719393 4.451300 125 V 2.774357 4.441776 126 V 2.786640 4.430094 127 V 2.814169 4.530467 128 V 2.893482 4.400463 129 V 3.057692 4.867333 130 V 3.339013 5.153230 131 V 3.755055 9.821191 132 V 4.071004 10.150193 133 V 4.118024 10.148238 134 V 4.133008 10.165397 135 V 4.251214 10.161458 136 V 4.334094 10.136374 137 V 4.419047 10.127938 138 V 4.690129 10.399206 Total kinetic energy from orbitals= 3.228590384137D+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-Methylaniline Storage needed: 58154 in NPA, 76894 in NBO ( 104855985 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99941 -10.04377 2 C 1 S Val( 2S) 1.10132 -0.24539 3 C 1 S Ryd( 3S) 0.00010 1.32648 4 C 1 S Ryd( 4S) 0.00001 4.20465 5 C 1 px Val( 2p) 1.24937 -0.07532 6 C 1 px Ryd( 3p) 0.00226 0.67482 7 C 1 py Val( 2p) 1.08086 -0.06336 8 C 1 py Ryd( 3p) 0.00093 0.53820 9 C 1 pz Val( 2p) 1.24284 -0.07332 10 C 1 pz Ryd( 3p) 0.00016 0.63537 11 C 1 dxy Ryd( 3d) 0.00050 2.09001 12 C 1 dxz Ryd( 3d) 0.00071 2.05884 13 C 1 dyz Ryd( 3d) 0.00066 1.91470 14 C 1 dx2y2 Ryd( 3d) 0.00078 2.21670 15 C 1 dz2 Ryd( 3d) 0.00069 2.14410 16 C 2 S Cor( 1S) 1.99908 -10.04405 17 C 2 S Val( 2S) 0.89890 -0.14613 18 C 2 S Ryd( 3S) 0.00043 1.02621 19 C 2 S Ryd( 4S) 0.00004 4.25556 20 C 2 px Val( 2p) 1.07789 -0.02949 21 C 2 px Ryd( 3p) 0.00378 0.90267 22 C 2 py Val( 2p) 1.04724 -0.03233 23 C 2 py Ryd( 3p) 0.00463 1.18115 24 C 2 pz Val( 2p) 1.02433 -0.08144 25 C 2 pz Ryd( 3p) 0.00162 0.70271 26 C 2 dxy Ryd( 3d) 0.00080 2.44548 27 C 2 dxz Ryd( 3d) 0.00051 1.93792 28 C 2 dyz Ryd( 3d) 0.00053 1.90608 29 C 2 dx2y2 Ryd( 3d) 0.00067 2.40496 30 C 2 dz2 Ryd( 3d) 0.00034 2.30352 31 C 3 S Cor( 1S) 1.99907 -10.04205 32 C 3 S Val( 2S) 0.96520 -0.16463 33 C 3 S Ryd( 3S) 0.00048 1.18567 34 C 3 S Ryd( 4S) 0.00004 4.07409 35 C 3 px Val( 2p) 1.15877 -0.03966 36 C 3 px Ryd( 3p) 0.00459 1.01581 37 C 3 py Val( 2p) 1.08319 -0.03055 38 C 3 py Ryd( 3p) 0.00374 0.84905 39 C 3 pz Val( 2p) 1.00310 -0.09211 40 C 3 pz Ryd( 3p) 0.00043 0.64119 41 C 3 dxy Ryd( 3d) 0.00083 2.35801 42 C 3 dxz Ryd( 3d) 0.00033 1.85232 43 C 3 dyz Ryd( 3d) 0.00053 1.90374 44 C 3 dx2y2 Ryd( 3d) 0.00069 2.40344 45 C 3 dz2 Ryd( 3d) 0.00044 2.29496 46 C 4 S Cor( 1S) 1.99904 -10.04275 47 C 4 S Val( 2S) 0.96498 -0.17020 48 C 4 S Ryd( 3S) 0.00051 1.19311 49 C 4 S Ryd( 4S) 0.00004 4.07513 50 C 4 px Val( 2p) 1.15056 -0.04458 51 C 4 px Ryd( 3p) 0.00429 1.02111 52 C 4 py Val( 2p) 1.09291 -0.03608 53 C 4 py Ryd( 3p) 0.00357 0.84191 54 C 4 pz Val( 2p) 1.05504 -0.09594 55 C 4 pz Ryd( 3p) 0.00059 0.63763 56 C 4 dxy Ryd( 3d) 0.00087 2.36241 57 C 4 dxz Ryd( 3d) 0.00035 1.84549 58 C 4 dyz Ryd( 3d) 0.00046 1.90311 59 C 4 dx2y2 Ryd( 3d) 0.00058 2.39275 60 C 4 dz2 Ryd( 3d) 0.00045 2.30690 61 C 5 S Cor( 1S) 1.99889 -10.10110 62 C 5 S Val( 2S) 0.87805 -0.15843 63 C 5 S Ryd( 3S) 0.00054 1.00006 64 C 5 S Ryd( 4S) 0.00006 4.20297 65 C 5 px Val( 2p) 1.08370 -0.03947 66 C 5 px Ryd( 3p) 0.00650 0.98585 67 C 5 py Val( 2p) 0.86556 -0.02769 68 C 5 py Ryd( 3p) 0.00499 1.07164 69 C 5 pz Val( 2p) 0.98736 -0.09354 70 C 5 pz Ryd( 3p) 0.00040 0.68108 71 C 5 dxy Ryd( 3d) 0.00079 2.43834 72 C 5 dxz Ryd( 3d) 0.00057 1.91836 73 C 5 dyz Ryd( 3d) 0.00149 1.88401 74 C 5 dx2y2 Ryd( 3d) 0.00117 2.36636 75 C 5 dz2 Ryd( 3d) 0.00046 2.27950 76 C 6 S Cor( 1S) 1.99904 -10.04163 77 C 6 S Val( 2S) 0.96444 -0.16938 78 C 6 S Ryd( 3S) 0.00050 1.19128 79 C 6 S Ryd( 4S) 0.00004 4.07440 80 C 6 px Val( 2p) 1.15030 -0.04394 81 C 6 px Ryd( 3p) 0.00429 1.02313 82 C 6 py Val( 2p) 1.09306 -0.03551 83 C 6 py Ryd( 3p) 0.00357 0.84144 84 C 6 pz Val( 2p) 1.05733 -0.09533 85 C 6 pz Ryd( 3p) 0.00063 0.63826 86 C 6 dxy Ryd( 3d) 0.00086 2.36299 87 C 6 dxz Ryd( 3d) 0.00035 1.84623 88 C 6 dyz Ryd( 3d) 0.00044 1.90319 89 C 6 dx2y2 Ryd( 3d) 0.00058 2.39274 90 C 6 dz2 Ryd( 3d) 0.00045 2.30511 91 C 7 S Cor( 1S) 1.99907 -10.04185 92 C 7 S Val( 2S) 0.96615 -0.16476 93 C 7 S Ryd( 3S) 0.00045 1.22112 94 C 7 S Ryd( 4S) 0.00003 4.03969 95 C 7 px Val( 2p) 1.15699 -0.03866 96 C 7 px Ryd( 3p) 0.00463 1.01611 97 C 7 py Val( 2p) 1.08329 -0.03075 98 C 7 py Ryd( 3p) 0.00368 0.84547 99 C 7 pz Val( 2p) 1.00503 -0.09172 100 C 7 pz Ryd( 3p) 0.00048 0.63680 101 C 7 dxy Ryd( 3d) 0.00083 2.36148 102 C 7 dxz Ryd( 3d) 0.00034 1.85079 103 C 7 dyz Ryd( 3d) 0.00053 1.90444 104 C 7 dx2y2 Ryd( 3d) 0.00070 2.39711 105 C 7 dz2 Ryd( 3d) 0.00044 2.29545 106 H 8 S Val( 1S) 0.76454 0.09757 107 H 8 S Ryd( 2S) 0.00092 0.58461 108 H 9 S Val( 1S) 0.76619 0.09209 109 H 9 S Ryd( 2S) 0.00094 0.57976 110 N 10 S Cor( 1S) 1.99962 -14.21421 111 N 10 S Val( 2S) 1.37142 -0.56056 112 N 10 S Ryd( 3S) 0.00008 1.43509 113 N 10 S Ryd( 4S) 0.00001 3.51488 114 N 10 px Val( 2p) 1.39840 -0.20499 115 N 10 px Ryd( 3p) 0.00119 1.26228 116 N 10 py Val( 2p) 1.26965 -0.18574 117 N 10 py Ryd( 3p) 0.00164 0.81907 118 N 10 pz Val( 2p) 1.86585 -0.22278 119 N 10 pz Ryd( 3p) 0.00169 0.74426 120 N 10 dxy Ryd( 3d) 0.00081 2.25583 121 N 10 dxz Ryd( 3d) 0.00001 1.69417 122 N 10 dyz Ryd( 3d) 0.00018 1.85579 123 N 10 dx2y2 Ryd( 3d) 0.00047 2.29379 124 N 10 dz2 Ryd( 3d) 0.00084 2.14977 125 H 11 S Val( 1S) 0.58106 0.09723 126 H 11 S Ryd( 2S) 0.00088 0.60539 127 H 12 S Val( 1S) 0.58123 0.09709 128 H 12 S Ryd( 2S) 0.00088 0.60542 129 H 13 S Val( 1S) 0.76605 0.09175 130 H 13 S Ryd( 2S) 0.00094 0.57927 131 H 14 S Val( 1S) 0.76417 0.09705 132 H 14 S Ryd( 2S) 0.00092 0.57424 133 H 15 S Val( 1S) 0.76699 0.09381 134 H 15 S Ryd( 2S) 0.00083 0.66833 135 H 16 S Val( 1S) 0.76177 0.09543 136 H 16 S Ryd( 2S) 0.00099 0.65602 137 H 17 S Val( 1S) 0.76177 0.09543 138 H 17 S Ryd( 2S) 0.00099 0.65602 WARNING: 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 -0.68060 1.99941 4.67439 0.00680 6.68060 C 2 -0.06077 1.99908 4.04835 0.01334 6.06077 C 3 -0.22142 1.99907 4.21026 0.01209 6.22142 C 4 -0.27424 1.99904 4.26349 0.01171 6.27424 C 5 0.16948 1.99889 3.81467 0.01696 5.83052 C 6 -0.27589 1.99904 4.26512 0.01172 6.27589 C 7 -0.22264 1.99907 4.21147 0.01211 6.22264 H 8 0.23454 0.00000 0.76454 0.00092 0.76546 H 9 0.23287 0.00000 0.76619 0.00094 0.76713 N 10 -0.91186 1.99962 5.90531 0.00692 7.91186 H 11 0.41806 0.00000 0.58106 0.00088 0.58194 H 12 0.41789 0.00000 0.58123 0.00088 0.58211 H 13 0.23301 0.00000 0.76605 0.00094 0.76699 H 14 0.23490 0.00000 0.76417 0.00092 0.76510 H 15 0.23218 0.00000 0.76699 0.00083 0.76782 H 16 0.23723 0.00000 0.76177 0.00099 0.76277 H 17 0.23723 0.00000 0.76177 0.00099 0.76277 ======================================================================= * Total * -0.00000 15.99321 41.90684 0.09995 58.00000 Natural Population -------------------------------------------------------- Core 15.99321 ( 99.9576% of 16) Valence 41.90684 ( 99.7782% of 42) Natural Minimal Basis 57.90005 ( 99.8277% of 58) Natural Rydberg Basis 0.09995 ( 0.1723% of 58) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.57) C 2 [core]2S( 0.90)2p( 3.15)3p( 0.01) C 3 [core]2S( 0.97)2p( 3.25)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.30)3p( 0.01) C 5 [core]2S( 0.88)2p( 2.94)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.30)3p( 0.01) C 7 [core]2S( 0.97)2p( 3.25)3p( 0.01) H 8 1S( 0.76) H 9 1S( 0.77) N 10 [core]2S( 1.37)2p( 4.53) H 11 1S( 0.58) H 12 1S( 0.58) H 13 1S( 0.77) H 14 1S( 0.76) H 15 1S( 0.77) H 16 1S( 0.76) H 17 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 54.85751 3.14249 8 18 0 3 3 3 0.45 2(2) 1.90 54.85751 3.14249 8 18 0 3 3 3 0.45 3(1) 1.80 54.72895 3.27105 8 17 0 4 3 3 0.45 4(2) 1.80 54.72895 3.27105 8 17 0 4 3 3 0.45 5(1) 1.70 56.02882 1.97118 8 19 0 2 1 3 0.41 6(2) 1.70 56.02882 1.97118 8 19 0 2 1 3 0.41 7(1) 1.60 56.61896 1.38104 8 20 0 1 0 3 0.44 8(2) 1.60 56.59553 1.40447 8 20 0 1 0 3 0.45 9(3) 1.60 56.02882 1.97118 8 19 0 2 1 3 0.41 10(4) 1.60 56.61896 1.38104 8 20 0 1 0 3 0.44 11(5) 1.60 56.59553 1.40447 8 20 0 1 0 3 0.45 12(6) 1.60 56.02882 1.97118 8 19 0 2 1 3 0.41 13(7) 1.60 56.61896 1.38104 8 20 0 1 0 3 0.44 14(8) 1.60 56.59553 1.40447 8 20 0 1 0 3 0.45 15(9) 1.60 56.02882 1.97118 8 19 0 2 1 3 0.41 16(1) 1.50 56.61896 1.38104 8 20 0 1 0 3 0.44 17(2) 1.50 56.59553 1.40447 8 20 0 1 0 3 0.45 18(3) 1.50 56.02882 1.97118 8 19 0 2 1 3 0.41 19(4) 1.50 56.61896 1.38104 8 20 0 1 0 3 0.44 20(5) 1.50 56.59553 1.40447 8 20 0 1 0 3 0.45 21(6) 1.50 56.02882 1.97118 8 19 0 2 1 3 0.41 22(7) 1.50 56.61896 1.38104 8 20 0 1 0 3 0.44 23(8) 1.50 56.59553 1.40447 8 20 0 1 0 3 0.45 24(9) 1.50 56.02882 1.97118 8 19 0 2 1 3 0.41 25(1) 1.60 56.61896 1.38104 8 20 0 1 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 15.99323 ( 99.958% of 16) Valence Lewis 40.62573 ( 96.728% of 42) ================== ============================ Total Lewis 56.61896 ( 97.619% of 58) ----------------------------------------------------- Valence non-Lewis 1.30869 ( 2.256% of 58) Rydberg non-Lewis 0.07235 ( 0.125% of 58) ================== ============================ Total non-Lewis 1.38104 ( 2.381% of 58) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98489) BD ( 1) C 1 - C 2 ( 49.46%) 0.7033* C 1 s( 26.73%)p 2.74( 73.22%)d 0.00( 0.05%) 0.0003 0.5170 -0.0065 0.0005 -0.0001 -0.0018 0.8557 -0.0009 0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0186 -0.0103 ( 50.54%) 0.7109* C 2 s( 30.78%)p 2.25( 69.19%)d 0.00( 0.03%) -0.0001 0.5547 0.0034 -0.0015 -0.0001 -0.0007 -0.8318 0.0081 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0150 -0.0104 2. (1.99163) BD ( 1) C 1 - H 15 ( 61.60%) 0.7849* C 1 s( 24.56%)p 3.07( 75.38%)d 0.00( 0.06%) 0.0000 -0.4956 -0.0011 0.0003 0.8148 -0.0091 0.2993 0.0137 0.0000 0.0000 -0.0130 0.0000 -0.0000 -0.0173 0.0119 ( 38.40%) 0.6197* H 15 s(100.00%) -1.0000 -0.0003 3. (1.98455) BD ( 1) C 1 - H 16 ( 61.85%) 0.7865* C 1 s( 24.33%)p 3.11( 75.60%)d 0.00( 0.06%) -0.0000 0.4933 0.0019 -0.0001 0.4094 -0.0055 -0.2978 -0.0132 -0.7068 0.0005 -0.0065 -0.0168 0.0110 0.0035 0.0126 ( 38.15%) 0.6176* H 16 s(100.00%) 1.0000 0.0010 4. (1.98455) BD ( 1) C 1 - H 17 ( 61.85%) 0.7865* C 1 s( 24.33%)p 3.11( 75.60%)d 0.00( 0.06%) -0.0000 0.4933 0.0019 -0.0001 0.4094 -0.0055 -0.2978 -0.0132 0.7068 -0.0005 -0.0065 0.0168 -0.0110 0.0035 0.0126 ( 38.15%) 0.6176* H 17 s(100.00%) 1.0000 0.0010 5. (1.97892) BD ( 1) C 2 - C 3 ( 50.42%) 0.7100* C 2 s( 34.53%)p 1.89( 65.43%)d 0.00( 0.04%) -0.0001 0.5876 -0.0026 0.0008 0.7075 0.0150 0.3917 -0.0098 0.0000 0.0000 0.0147 0.0000 0.0000 0.0079 -0.0111 ( 49.58%) 0.7042* C 3 s( 35.17%)p 1.84( 64.79%)d 0.00( 0.04%) 0.0000 0.5930 -0.0045 0.0017 -0.6885 0.0036 -0.4162 -0.0242 0.0000 0.0000 0.0135 0.0000 0.0000 0.0092 -0.0116 6. (1.97924) BD ( 1) C 2 - C 7 ( 50.45%) 0.7103* C 2 s( 34.66%)p 1.88( 65.30%)d 0.00( 0.04%) -0.0001 0.5887 -0.0014 0.0008 -0.7061 -0.0155 0.3926 -0.0099 0.0000 0.0000 -0.0147 0.0000 0.0000 0.0076 -0.0107 ( 49.55%) 0.7039* C 7 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0000 0.5933 -0.0045 0.0016 0.6889 -0.0033 -0.4152 -0.0257 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0095 -0.0115 7. (1.66802) BD ( 2) C 2 - C 7 ( 50.74%) 0.7123* 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 -0.0096 0.0000 -0.0098 0.0160 0.0000 0.0000 ( 49.26%) 0.7019* C 7 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 -0.0095 0.0000 0.0188 -0.0017 0.0000 0.0000 8. (1.97748) BD ( 1) C 3 - C 4 ( 49.75%) 0.7053* C 3 s( 34.64%)p 1.89( 65.32%)d 0.00( 0.04%) 0.0000 -0.5885 0.0096 -0.0000 -0.0185 -0.0322 -0.8072 -0.0135 0.0000 0.0000 0.0019 0.0000 0.0000 0.0165 0.0112 ( 50.25%) 0.7089* C 4 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) 0.0002 -0.5960 0.0085 -0.0004 -0.0147 -0.0313 0.8018 0.0141 0.0000 0.0000 -0.0025 0.0000 0.0000 0.0155 0.0112 9. (1.71018) BD ( 2) C 3 - C 4 ( 48.09%) 0.6935* C 3 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 -0.0106 0.0000 -0.0077 0.0177 0.0000 0.0000 ( 51.91%) 0.7205* C 4 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 -0.0110 0.0000 -0.0099 -0.0156 0.0000 0.0000 10. (1.98343) BD ( 1) C 3 - H 14 ( 61.80%) 0.7861* C 3 s( 30.14%)p 2.32( 69.80%)d 0.00( 0.06%) -0.0004 0.5489 0.0111 -0.0014 0.7241 -0.0067 -0.4166 0.0102 0.0000 0.0000 -0.0176 0.0000 0.0000 0.0102 -0.0127 ( 38.20%) 0.6181* H 14 s(100.00%) 1.0000 0.0015 11. (1.97986) BD ( 1) C 4 - C 5 ( 49.33%) 0.7024* C 4 s( 34.49%)p 1.90( 65.47%)d 0.00( 0.05%) 0.0000 0.5872 -0.0055 0.0014 -0.6889 0.0030 0.4235 0.0274 0.0000 0.0000 -0.0153 0.0000 0.0000 0.0087 -0.0125 ( 50.67%) 0.7118* C 5 s( 37.11%)p 1.69( 62.85%)d 0.00( 0.04%) -0.0002 0.6092 0.0039 0.0011 0.7070 0.0077 -0.3580 0.0198 0.0000 0.0000 -0.0145 0.0000 0.0000 0.0098 -0.0107 12. (1.98239) BD ( 1) C 4 - H 13 ( 61.69%) 0.7854* C 4 s( 29.93%)p 2.34( 70.01%)d 0.00( 0.05%) -0.0003 0.5470 0.0117 -0.0014 0.7237 -0.0047 0.4198 -0.0112 0.0000 0.0000 0.0175 0.0000 0.0000 0.0091 -0.0126 ( 38.31%) 0.6189* H 13 s(100.00%) 1.0000 0.0014 13. (1.97976) BD ( 1) C 5 - C 6 ( 50.69%) 0.7120* C 5 s( 37.14%)p 1.69( 62.82%)d 0.00( 0.04%) -0.0002 0.6094 0.0041 0.0011 -0.7068 -0.0076 -0.3580 0.0199 0.0000 0.0000 0.0144 0.0000 0.0000 0.0097 -0.0106 ( 49.31%) 0.7022* C 6 s( 34.46%)p 1.90( 65.49%)d 0.00( 0.05%) 0.0000 0.5870 -0.0055 0.0014 0.6890 -0.0030 0.4236 0.0275 0.0000 0.0000 0.0152 0.0000 0.0000 0.0087 -0.0124 14. (1.64972) BD ( 2) C 5 - C 6 ( 47.20%) 0.6870* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0109 -0.0193 0.0000 0.0000 ( 52.80%) 0.7266* C 6 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 -0.0109 0.0000 0.0189 0.0002 0.0000 0.0000 15. (1.99295) BD ( 1) C 5 - N 10 ( 39.80%) 0.6309* C 5 s( 25.62%)p 2.90( 74.28%)d 0.00( 0.10%) -0.0001 0.5060 -0.0131 -0.0032 0.0001 -0.0001 0.8617 0.0176 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0274 -0.0170 ( 60.20%) 0.7759* N 10 s( 37.15%)p 1.69( 62.81%)d 0.00( 0.04%) 0.0001 0.6095 0.0046 0.0013 0.0001 -0.0000 -0.7925 -0.0052 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0141 -0.0141 16. (1.97756) BD ( 1) C 6 - C 7 ( 50.25%) 0.7089* C 6 s( 35.56%)p 1.81( 64.40%)d 0.00( 0.04%) -0.0002 0.5963 -0.0085 0.0004 -0.0147 -0.0312 -0.8017 -0.0142 0.0000 0.0000 -0.0025 0.0000 0.0000 -0.0155 -0.0112 ( 49.75%) 0.7054* C 7 s( 34.54%)p 1.89( 65.42%)d 0.00( 0.04%) -0.0000 0.5877 -0.0092 -0.0000 -0.0188 -0.0324 0.8078 0.0144 0.0000 0.0000 0.0018 0.0000 0.0000 -0.0166 -0.0114 17. (1.98228) BD ( 1) C 6 - H 9 ( 61.68%) 0.7854* C 6 s( 29.93%)p 2.34( 70.02%)d 0.00( 0.05%) 0.0003 -0.5469 -0.0116 0.0014 0.7236 -0.0046 -0.4200 0.0111 0.0000 0.0000 0.0174 0.0000 0.0000 -0.0092 0.0126 ( 38.32%) 0.6190* H 9 s(100.00%) -1.0000 -0.0014 18. (1.98347) BD ( 1) C 7 - H 8 ( 61.79%) 0.7861* C 7 s( 30.21%)p 2.31( 69.73%)d 0.00( 0.06%) 0.0004 -0.5495 -0.0108 0.0012 0.7237 -0.0067 0.4164 -0.0103 0.0000 0.0000 -0.0177 0.0000 0.0000 -0.0104 0.0125 ( 38.21%) 0.6181* H 8 s(100.00%) -1.0000 -0.0015 19. (1.99413) BD ( 1) N 10 - H 11 ( 71.02%) 0.8427* N 10 s( 31.37%)p 2.19( 68.57%)d 0.00( 0.05%) -0.0001 0.5601 -0.0023 -0.0005 -0.7069 -0.0011 0.4307 0.0231 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0086 -0.0141 ( 28.98%) 0.5384* H 11 s(100.00%) 1.0000 0.0029 20. (1.99414) BD ( 1) N 10 - H 12 ( 71.01%) 0.8427* N 10 s( 31.36%)p 2.19( 68.59%)d 0.00( 0.05%) -0.0001 0.5600 -0.0023 -0.0005 0.7070 0.0011 0.4307 0.0231 0.0000 0.0000 0.0152 0.0000 0.0000 0.0086 -0.0141 ( 28.99%) 0.5384* H 12 s(100.00%) 1.0000 0.0029 21. (1.99941) 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 22. (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 23. (1.99907) CR ( 1) C 3 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 24. (1.99905) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 25. (1.99889) CR ( 1) C 5 s(100.00%) 1.0000 0.0003 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 26. (1.99904) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 27. (1.99907) CR ( 1) C 7 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 28. (1.99962) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 29. (1.86655) LP ( 1) N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0192 0.0000 0.0000 -0.0017 0.0000 0.0000 30. (0.00231) RY*( 1) C 1 s( 0.00%)p 1.00( 91.33%)d 0.09( 8.67%) 0.0000 -0.0021 0.0045 0.0014 -0.0166 -0.9554 -0.0009 -0.0131 0.0000 0.0000 -0.2936 0.0000 -0.0000 -0.0135 0.0184 31. (0.00053) RY*( 2) C 1 s( 0.00%)p 1.00( 24.59%)d 3.07( 75.41%) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0174 0.4956 -0.0000 -0.1565 0.8542 0.0000 0.0000 32. (0.00033) RY*( 3) C 1 s( 13.59%)p 6.32( 85.90%)d 0.04( 0.50%) -0.0000 -0.0184 0.3677 0.0201 -0.0010 0.0089 0.0126 -0.9267 0.0000 0.0000 0.0233 0.0000 -0.0000 -0.0415 0.0525 33. (0.00004) RY*( 4) C 1 s( 0.00%)p 1.00( 71.04%)d 0.41( 28.96%) 34. (0.00001) RY*( 5) C 1 s( 86.41%)p 0.16( 13.59%)d 0.00( 0.00%) 35. (0.00002) RY*( 6) C 1 s( 7.33%)p 0.02( 0.13%)d12.62( 92.53%) 36. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 4.45%)d21.49( 95.55%) 37. (0.00001) RY*( 8) C 1 s( 92.56%)p 0.00( 0.08%)d 0.08( 7.36%) 38. (0.00000) RY*( 9) C 1 s( 0.02%)p99.99( 8.68%)d99.99( 91.30%) 39. (0.00000) RY*(10) C 1 s( 0.12%)p 3.38( 0.40%)d99.99( 99.48%) 40. (0.00491) RY*( 1) C 2 s( 3.05%)p29.72( 90.79%)d 2.01( 6.15%) -0.0000 -0.0065 0.1746 0.0024 0.0006 -0.0129 -0.0177 -0.9526 -0.0000 -0.0000 -0.0047 -0.0000 -0.0000 0.2469 0.0236 41. (0.00350) RY*( 2) C 2 s( 0.08%)p99.99( 95.35%)d55.84( 4.57%) 0.0000 0.0008 0.0284 0.0030 -0.0166 0.9763 -0.0004 -0.0070 0.0000 0.0000 -0.2135 0.0000 0.0000 -0.0013 0.0101 42. (0.00170) RY*( 3) C 2 s( 0.00%)p 1.00( 87.89%)d 0.14( 12.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0151 0.9374 0.0000 0.0680 -0.3412 0.0000 0.0000 43. (0.00060) RY*( 4) C 2 s( 0.00%)p 1.00( 1.00%)d98.80( 99.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0099 -0.0996 0.0000 0.9921 -0.0756 0.0000 0.0000 44. (0.00030) RY*( 5) C 2 s( 63.74%)p 0.06( 3.77%)d 0.51( 32.49%) 0.0000 0.0033 0.7978 0.0311 0.0153 -0.1439 0.0071 0.1291 0.0000 0.0000 -0.5512 0.0000 0.0000 -0.0945 0.1102 45. (0.00020) RY*( 6) C 2 s( 31.66%)p 0.10( 3.26%)d 2.06( 65.08%) 0.0000 0.0012 0.5625 0.0149 -0.0197 0.1595 0.0048 0.0820 0.0000 0.0000 0.8045 0.0000 0.0000 -0.0589 0.0119 46. (0.00017) RY*( 7) C 2 s( 0.00%)p 1.00( 11.14%)d 7.98( 88.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0108 0.3336 0.0000 0.1050 0.9368 0.0000 0.0000 47. (0.00005) RY*( 8) C 2 s( 72.11%)p 0.00( 0.00%)d 0.39( 27.88%) 48. (0.00005) RY*( 9) C 2 s( 0.55%)p12.57( 6.89%)d99.99( 92.56%) 49. (0.00001) RY*(10) C 2 s( 28.83%)p 0.00( 0.01%)d 2.47( 71.15%) 50. (0.00446) RY*( 1) C 3 s( 0.02%)p99.99( 92.69%)d99.99( 7.28%) 0.0000 0.0134 0.0076 0.0022 -0.0231 -0.8186 0.0170 0.5059 -0.0000 -0.0000 -0.2289 -0.0000 -0.0000 0.1412 -0.0224 51. (0.00259) RY*( 2) C 3 s( 0.16%)p99.99( 97.35%)d15.77( 2.49%) -0.0000 -0.0082 0.0331 0.0204 -0.0159 0.5240 -0.0249 0.8355 0.0000 0.0000 0.0612 0.0000 0.0000 0.1450 0.0122 52. (0.00073) RY*( 3) C 3 s( 0.00%)p 1.00( 3.82%)d25.20( 96.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.1949 0.0000 0.4994 0.8440 0.0000 0.0000 53. (0.00032) RY*( 4) C 3 s( 0.00%)p 1.00( 85.22%)d 0.17( 14.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.9232 0.0000 -0.1973 0.3299 0.0000 0.0000 54. (0.00024) RY*( 5) C 3 s( 94.78%)p 0.01( 0.64%)d 0.05( 4.58%) 0.0000 0.0022 0.9675 0.1079 -0.0090 0.0028 0.0159 -0.0781 0.0000 0.0000 -0.0197 0.0000 0.0000 0.2113 0.0280 55. (0.00007) RY*( 6) C 3 s( 4.86%)p 0.40( 1.95%)d19.16( 93.19%) 56. (0.00004) RY*( 7) C 3 s( 61.97%)p 0.00( 0.31%)d 0.61( 37.72%) 57. (0.00002) RY*( 8) C 3 s( 2.59%)p 2.75( 7.11%)d34.90( 90.30%) 58. (0.00001) RY*( 9) C 3 s( 0.00%)p 1.00( 11.00%)d 8.09( 89.00%) 59. (0.00001) RY*(10) C 3 s( 35.67%)p 0.00( 0.04%)d 1.80( 64.29%) 60. (0.00403) RY*( 1) C 4 s( 0.11%)p99.99( 92.73%)d62.71( 7.15%) -0.0000 -0.0147 0.0252 0.0171 0.0220 0.8503 0.0154 0.4512 0.0000 0.0000 -0.2433 0.0000 0.0000 -0.1071 0.0294 61. (0.00241) RY*( 2) C 4 s( 0.06%)p99.99( 97.74%)d38.63( 2.20%) 0.0000 0.0068 0.0229 0.0003 0.0200 -0.4659 -0.0254 0.8714 0.0000 0.0000 0.0502 0.0000 0.0000 -0.1394 -0.0081 62. (0.00060) RY*( 3) C 4 s( 0.00%)p 1.00( 3.83%)d25.09( 96.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 -0.1956 0.0000 -0.4405 0.8762 0.0000 0.0000 63. (0.00041) RY*( 4) C 4 s( 0.00%)p 1.00( 89.24%)d 0.12( 10.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.9447 0.0000 -0.3245 0.0477 0.0000 0.0000 64. (0.00026) RY*( 5) C 4 s( 96.21%)p 0.00( 0.11%)d 0.04( 3.68%) 0.0000 0.0017 0.9730 0.1242 -0.0152 0.0278 -0.0101 -0.0028 0.0000 0.0000 0.1577 0.0000 0.0000 0.1036 0.0340 65. (0.00007) RY*( 6) C 4 s( 3.52%)p 0.61( 2.13%)d26.81( 94.35%) 66. (0.00004) RY*( 7) C 4 s( 64.41%)p 0.01( 0.34%)d 0.55( 35.25%) 67. (0.00001) RY*( 8) C 4 s( 7.27%)p 0.96( 6.98%)d11.79( 85.75%) 68. (0.00002) RY*( 9) C 4 s( 0.00%)p 1.00( 6.96%)d13.37( 93.04%) 69. (0.00001) RY*(10) C 4 s( 28.47%)p 0.00( 0.05%)d 2.51( 71.48%) 70. (0.00663) RY*( 1) C 5 s( 0.00%)p 1.00( 96.39%)d 0.04( 3.61%) -0.0000 -0.0001 0.0003 0.0000 0.0068 -0.9818 -0.0001 0.0014 -0.0000 -0.0000 -0.1900 -0.0000 -0.0000 0.0005 0.0001 71. (0.00449) RY*( 2) C 5 s( 4.23%)p20.39( 86.32%)d 2.23( 9.44%) -0.0000 -0.0289 0.2035 -0.0103 0.0001 0.0016 0.0116 0.9290 0.0000 0.0000 -0.0002 0.0000 0.0000 0.3040 0.0449 72. (0.00146) RY*( 3) C 5 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0201 -0.0302 0.0000 0.1226 0.9918 0.0000 0.0000 73. (0.00068) RY*( 4) C 5 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0083 -0.0157 0.0000 0.9922 -0.1232 0.0000 0.0000 74. (0.00023) RY*( 5) C 5 s( 92.63%)p 0.06( 5.28%)d 0.02( 2.08%) 0.0000 0.0123 0.9523 -0.1387 0.0001 0.0001 0.0154 -0.2293 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0387 0.1391 75. (0.00018) RY*( 6) C 5 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0141 0.9993 0.0000 0.0191 0.0277 0.0000 0.0000 76. (0.00014) RY*( 7) C 5 s( 0.02%)p99.99( 3.71%)d99.99( 96.27%) 0.0000 -0.0016 0.0152 0.0004 0.0220 -0.1887 -0.0032 0.0318 0.0000 0.0000 0.9756 0.0000 0.0000 -0.1027 -0.0199 77. (0.00013) RY*( 8) C 5 s( 1.79%)p 4.54( 8.10%)d50.45( 90.11%) 0.0000 -0.0149 0.1327 0.0044 -0.0024 0.0210 -0.0279 0.2825 -0.0000 -0.0000 -0.1084 -0.0000 -0.0000 -0.9263 -0.1771 78. (0.00006) RY*( 9) C 5 s( 74.49%)p 0.00( 0.00%)d 0.34( 25.51%) 79. (0.00001) RY*(10) C 5 s( 26.97%)p 0.01( 0.24%)d 2.70( 72.78%) 80. (0.00404) RY*( 1) C 6 s( 0.14%)p99.99( 92.77%)d52.31( 7.10%) -0.0000 -0.0147 0.0289 0.0176 -0.0219 -0.8488 0.0151 0.4545 -0.0000 -0.0000 0.2422 -0.0000 -0.0000 -0.1070 0.0295 81. (0.00239) RY*( 2) C 6 s( 0.03%)p99.99( 97.76%)d66.70( 2.21%) 0.0000 0.0069 0.0168 0.0003 -0.0200 0.4692 -0.0255 0.8697 0.0000 0.0000 -0.0500 0.0000 0.0000 -0.1396 -0.0089 82. (0.00058) RY*( 3) C 6 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0098 -0.0254 0.0000 0.4980 0.8667 0.0000 0.0000 83. (0.00045) RY*( 4) C 6 s( 0.00%)p 1.00( 93.63%)d 0.07( 6.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 0.9676 0.0000 0.2301 -0.1038 0.0000 0.0000 84. (0.00025) RY*( 5) C 6 s( 96.44%)p 0.00( 0.07%)d 0.04( 3.49%) 0.0000 0.0017 0.9738 0.1267 0.0151 -0.0204 -0.0104 0.0000 0.0000 0.0000 -0.1532 0.0000 0.0000 0.1021 0.0312 85. (0.00007) RY*( 6) C 6 s( 3.52%)p 0.61( 2.13%)d26.84( 94.35%) 86. (0.00004) RY*( 7) C 6 s( 63.41%)p 0.01( 0.33%)d 0.57( 36.26%) 87. (0.00001) RY*( 8) C 6 s( 7.04%)p 0.99( 6.97%)d12.22( 86.00%) 88. (0.00002) RY*( 9) C 6 s( 0.00%)p 1.00( 6.33%)d14.79( 93.67%) 89. (0.00001) RY*(10) C 6 s( 29.49%)p 0.00( 0.05%)d 2.39( 70.46%) 90. (0.00440) RY*( 1) C 7 s( 0.03%)p99.99( 92.54%)d99.99( 7.43%) -0.0000 0.0138 -0.0088 -0.0035 0.0224 0.8477 0.0181 0.4539 0.0000 0.0000 0.2374 0.0000 0.0000 0.1319 -0.0225 91. (0.00250) RY*( 2) C 7 s( 0.01%)p99.99( 97.87%)d99.99( 2.12%) -0.0000 -0.0072 -0.0000 0.0096 0.0182 -0.4755 -0.0258 0.8669 0.0000 0.0000 -0.0363 0.0000 0.0000 0.1407 0.0074 92. (0.00074) RY*( 3) C 7 s( 0.00%)p 1.00( 2.16%)d45.33( 97.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0095 -0.1466 0.0000 -0.5033 0.8515 0.0000 0.0000 93. (0.00035) RY*( 4) C 7 s( 0.00%)p 1.00( 89.64%)d 0.12( 10.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0061 0.9467 0.0000 0.1781 0.2682 0.0000 0.0000 94. (0.00023) RY*( 5) C 7 s( 90.26%)p 0.00( 0.41%)d 0.10( 9.32%) -0.0000 0.0018 0.9430 0.1154 0.0096 -0.0199 0.0165 -0.0582 0.0000 0.0000 0.0554 0.0000 0.0000 0.2973 0.0420 95. (0.00008) RY*( 6) C 7 s( 5.44%)p 0.33( 1.77%)d17.04( 92.78%) 96. (0.00004) RY*( 7) C 7 s( 59.17%)p 0.00( 0.27%)d 0.69( 40.57%) 97. (0.00002) RY*( 8) C 7 s( 6.29%)p 1.15( 7.20%)d13.76( 86.51%) 98. (0.00001) RY*( 9) C 7 s( 0.00%)p 1.00( 8.24%)d11.13( 91.76%) 99. (0.00001) RY*(10) C 7 s( 38.85%)p 0.00( 0.02%)d 1.57( 61.13%) 100. (0.00092) RY*( 1) H 8 s(100.00%) -0.0015 1.0000 101. (0.00094) RY*( 1) H 9 s(100.00%) -0.0014 1.0000 102. (0.00136) RY*( 1) N 10 s( 0.00%)p 1.00( 87.10%)d 0.15( 12.90%) -0.0000 -0.0000 0.0007 0.0004 -0.0063 -0.9333 0.0000 0.0003 -0.0000 -0.0000 0.3592 -0.0000 -0.0000 -0.0001 0.0000 103. (0.00117) RY*( 2) N 10 s( 0.00%)p 1.00( 85.13%)d 0.17( 14.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0171 0.9225 0.0000 -0.0007 -0.3856 0.0000 0.0000 104. (0.00011) RY*( 3) N 10 s( 9.46%)p 9.44( 89.30%)d 0.13( 1.25%) -0.0000 -0.0231 0.3000 -0.0637 0.0001 -0.0011 -0.0196 0.9448 0.0000 0.0000 -0.0042 0.0000 0.0000 -0.0869 -0.0700 105. (0.00004) RY*( 4) N 10 s( 65.41%)p 0.07( 4.62%)d 0.46( 29.97%) 106. (0.00003) RY*( 5) N 10 s( 24.56%)p 0.08( 1.98%)d 2.99( 73.46%) 107. (0.00001) RY*( 6) N 10 s( 0.02%)p99.99( 12.94%)d99.99( 87.04%) 108. (0.00001) RY*( 7) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 109. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 14.87%)d 5.73( 85.13%) 110. (0.00000) RY*( 9) N 10 s( 76.83%)p 0.01( 0.57%)d 0.29( 22.60%) 111. (0.00000) RY*(10) N 10 s( 23.84%)p 0.15( 3.52%)d 3.05( 72.64%) 112. (0.00088) RY*( 1) H 11 s(100.00%) -0.0029 1.0000 113. (0.00089) RY*( 1) H 12 s(100.00%) -0.0029 1.0000 114. (0.00094) RY*( 1) H 13 s(100.00%) -0.0014 1.0000 115. (0.00092) RY*( 1) H 14 s(100.00%) -0.0015 1.0000 116. (0.00083) RY*( 1) H 15 s(100.00%) -0.0003 1.0000 117. (0.00099) RY*( 1) H 16 s(100.00%) -0.0010 1.0000 118. (0.00099) RY*( 1) H 17 s(100.00%) -0.0010 1.0000 119. (0.01400) BD*( 1) C 1 - C 2 ( 50.54%) 0.7109* C 1 s( 26.73%)p 2.74( 73.22%)d 0.00( 0.05%) 0.0003 0.5170 -0.0065 0.0005 -0.0001 -0.0018 0.8557 -0.0009 0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0186 -0.0103 ( 49.46%) -0.7033* C 2 s( 30.78%)p 2.25( 69.19%)d 0.00( 0.03%) -0.0001 0.5547 0.0034 -0.0015 -0.0001 -0.0007 -0.8318 0.0081 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0150 -0.0104 120. (0.00365) BD*( 1) C 1 - H 15 ( 38.40%) 0.6197* C 1 s( 24.56%)p 3.07( 75.38%)d 0.00( 0.06%) -0.0000 0.4956 0.0011 -0.0003 -0.8148 0.0091 -0.2993 -0.0137 -0.0000 -0.0000 0.0130 -0.0000 0.0000 0.0173 -0.0119 ( 61.60%) -0.7849* H 15 s(100.00%) 1.0000 0.0003 121. (0.00761) BD*( 1) C 1 - H 16 ( 38.15%) 0.6176* C 1 s( 24.33%)p 3.11( 75.60%)d 0.00( 0.06%) 0.0000 -0.4933 -0.0019 0.0001 -0.4094 0.0055 0.2978 0.0132 0.7068 -0.0005 0.0065 0.0168 -0.0110 -0.0035 -0.0126 ( 61.85%) -0.7865* H 16 s(100.00%) -1.0000 -0.0010 122. (0.00761) BD*( 1) C 1 - H 17 ( 38.15%) 0.6176* C 1 s( 24.33%)p 3.11( 75.60%)d 0.00( 0.06%) 0.0000 -0.4933 -0.0019 0.0001 -0.4094 0.0055 0.2978 0.0132 -0.7068 0.0005 0.0065 -0.0168 0.0110 -0.0035 -0.0126 ( 61.85%) -0.7865* H 17 s(100.00%) -1.0000 -0.0010 123. (0.02001) BD*( 1) C 2 - C 3 ( 49.58%) 0.7042* C 2 s( 34.53%)p 1.89( 65.43%)d 0.00( 0.04%) 0.0001 -0.5876 0.0026 -0.0008 -0.7075 -0.0150 -0.3917 0.0098 -0.0000 -0.0000 -0.0147 -0.0000 -0.0000 -0.0079 0.0111 ( 50.42%) -0.7100* C 3 s( 35.17%)p 1.84( 64.79%)d 0.00( 0.04%) -0.0000 -0.5930 0.0045 -0.0017 0.6885 -0.0036 0.4162 0.0242 -0.0000 -0.0000 -0.0135 -0.0000 -0.0000 -0.0092 0.0116 124. (0.01929) BD*( 1) C 2 - C 7 ( 49.55%) 0.7039* C 2 s( 34.66%)p 1.88( 65.30%)d 0.00( 0.04%) 0.0001 -0.5887 0.0014 -0.0008 0.7061 0.0155 -0.3926 0.0099 -0.0000 -0.0000 0.0147 -0.0000 -0.0000 -0.0076 0.0107 ( 50.45%) -0.7103* C 7 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0000 -0.5933 0.0045 -0.0016 -0.6889 0.0033 0.4152 0.0257 -0.0000 -0.0000 0.0134 -0.0000 -0.0000 -0.0095 0.0115 125. (0.36178) BD*( 2) C 2 - C 7 ( 49.26%) 0.7019* 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 0.0096 -0.0000 0.0098 -0.0160 -0.0000 -0.0000 ( 50.74%) -0.7123* C 7 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 0.0095 -0.0000 -0.0188 0.0017 -0.0000 -0.0000 126. (0.01129) BD*( 1) C 3 - C 4 ( 50.25%) 0.7089* C 3 s( 34.64%)p 1.89( 65.32%)d 0.00( 0.04%) 0.0000 -0.5885 0.0096 -0.0000 -0.0185 -0.0322 -0.8072 -0.0135 0.0000 0.0000 0.0019 0.0000 0.0000 0.0165 0.0112 ( 49.75%) -0.7053* C 4 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) 0.0002 -0.5960 0.0085 -0.0004 -0.0147 -0.0313 0.8018 0.0141 0.0000 0.0000 -0.0025 0.0000 0.0000 0.0155 0.0112 127. (0.34855) BD*( 2) C 3 - C 4 ( 51.91%) 0.7205* C 3 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 -0.0106 0.0000 -0.0077 0.0177 0.0000 0.0000 ( 48.09%) -0.6935* C 4 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 -0.0110 0.0000 -0.0099 -0.0156 0.0000 0.0000 128. (0.01053) BD*( 1) C 3 - H 14 ( 38.20%) 0.6181* C 3 s( 30.14%)p 2.32( 69.80%)d 0.00( 0.06%) 0.0004 -0.5489 -0.0111 0.0014 -0.7241 0.0067 0.4166 -0.0102 -0.0000 -0.0000 0.0176 -0.0000 -0.0000 -0.0102 0.0127 ( 61.80%) -0.7861* H 14 s(100.00%) -1.0000 -0.0015 129. (0.01746) BD*( 1) C 4 - C 5 ( 50.67%) 0.7118* C 4 s( 34.49%)p 1.90( 65.47%)d 0.00( 0.05%) 0.0000 0.5872 -0.0055 0.0014 -0.6889 0.0030 0.4235 0.0274 0.0000 0.0000 -0.0153 0.0000 0.0000 0.0087 -0.0125 ( 49.33%) -0.7024* C 5 s( 37.11%)p 1.69( 62.85%)d 0.00( 0.04%) -0.0002 0.6092 0.0039 0.0011 0.7070 0.0077 -0.3580 0.0198 0.0000 0.0000 -0.0145 0.0000 0.0000 0.0098 -0.0107 130. (0.01075) BD*( 1) C 4 - H 13 ( 38.31%) 0.6189* C 4 s( 29.93%)p 2.34( 70.01%)d 0.00( 0.05%) 0.0003 -0.5470 -0.0117 0.0014 -0.7237 0.0047 -0.4198 0.0112 -0.0000 -0.0000 -0.0175 -0.0000 -0.0000 -0.0091 0.0126 ( 61.69%) -0.7854* H 13 s(100.00%) -1.0000 -0.0014 131. (0.01745) BD*( 1) C 5 - C 6 ( 49.31%) 0.7022* C 5 s( 37.14%)p 1.69( 62.82%)d 0.00( 0.04%) 0.0002 -0.6094 -0.0041 -0.0011 0.7068 0.0076 0.3580 -0.0199 -0.0000 -0.0000 -0.0144 -0.0000 -0.0000 -0.0097 0.0106 ( 50.69%) -0.7120* C 6 s( 34.46%)p 1.90( 65.49%)d 0.00( 0.05%) -0.0000 -0.5870 0.0055 -0.0014 -0.6890 0.0030 -0.4236 -0.0275 -0.0000 -0.0000 -0.0152 -0.0000 -0.0000 -0.0087 0.0124 132. (0.39548) BD*( 2) C 5 - C 6 ( 52.80%) 0.7266* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0109 -0.0193 0.0000 0.0000 ( 47.20%) -0.6870* C 6 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 -0.0109 0.0000 0.0189 0.0002 0.0000 0.0000 133. (0.02142) BD*( 1) C 5 - N 10 ( 60.20%) 0.7759* C 5 s( 25.62%)p 2.90( 74.28%)d 0.00( 0.10%) -0.0001 0.5060 -0.0131 -0.0032 0.0001 -0.0001 0.8617 0.0176 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0274 -0.0170 ( 39.80%) -0.6309* N 10 s( 37.15%)p 1.69( 62.81%)d 0.00( 0.04%) 0.0001 0.6095 0.0046 0.0013 0.0001 -0.0000 -0.7925 -0.0052 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0141 -0.0141 134. (0.01156) BD*( 1) C 6 - C 7 ( 49.75%) 0.7054* C 6 s( 35.56%)p 1.81( 64.40%)d 0.00( 0.04%) 0.0002 -0.5963 0.0085 -0.0004 0.0147 0.0312 0.8017 0.0142 -0.0000 -0.0000 0.0025 -0.0000 -0.0000 0.0155 0.0112 ( 50.25%) -0.7089* C 7 s( 34.54%)p 1.89( 65.42%)d 0.00( 0.04%) 0.0000 -0.5877 0.0092 0.0000 0.0188 0.0324 -0.8078 -0.0144 -0.0000 -0.0000 -0.0018 -0.0000 -0.0000 0.0166 0.0114 135. (0.01073) BD*( 1) C 6 - H 9 ( 38.32%) 0.6190* C 6 s( 29.93%)p 2.34( 70.02%)d 0.00( 0.05%) -0.0003 0.5469 0.0116 -0.0014 -0.7236 0.0046 0.4200 -0.0111 -0.0000 -0.0000 -0.0174 -0.0000 -0.0000 0.0092 -0.0126 ( 61.68%) -0.7854* H 9 s(100.00%) 1.0000 0.0014 136. (0.01076) BD*( 1) C 7 - H 8 ( 38.21%) 0.6181* C 7 s( 30.21%)p 2.31( 69.73%)d 0.00( 0.06%) -0.0004 0.5495 0.0108 -0.0012 -0.7237 0.0067 -0.4164 0.0103 -0.0000 -0.0000 0.0177 -0.0000 -0.0000 0.0104 -0.0125 ( 61.79%) -0.7861* H 8 s(100.00%) 1.0000 0.0015 137. (0.00438) BD*( 1) N 10 - H 11 ( 28.98%) 0.5384* N 10 s( 31.37%)p 2.19( 68.57%)d 0.00( 0.05%) 0.0001 -0.5601 0.0023 0.0005 0.7069 0.0011 -0.4307 -0.0231 -0.0000 -0.0000 0.0152 -0.0000 -0.0000 -0.0086 0.0141 ( 71.02%) -0.8427* H 11 s(100.00%) -1.0000 -0.0029 138. (0.00439) BD*( 1) N 10 - H 12 ( 28.99%) 0.5384* N 10 s( 31.36%)p 2.19( 68.59%)d 0.00( 0.05%) 0.0001 -0.5600 0.0023 0.0005 -0.7070 -0.0011 -0.4307 -0.0231 -0.0000 -0.0000 -0.0152 -0.0000 -0.0000 -0.0086 0.0141 ( 71.01%) -0.8427* H 12 s(100.00%) -1.0000 -0.0029 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 15 90.0 199.5 90.0 201.2 1.8 -- -- -- 3. BD ( 1) C 1 - H 16 144.7 324.7 144.2 322.4 1.5 -- -- -- 4. BD ( 1) C 1 - H 17 35.3 324.7 35.8 322.4 1.5 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 30.0 90.0 27.9 2.1 90.0 212.7 2.7 6. BD ( 1) C 2 - C 7 90.0 150.0 90.0 152.1 2.1 90.0 327.3 2.7 7. BD ( 2) C 2 - C 7 90.0 150.0 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 86.5 3.5 90.0 273.2 3.2 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 - C 5 90.0 150.0 90.0 146.7 3.3 90.0 334.7 4.7 13. BD ( 1) C 5 - C 6 90.0 210.0 90.0 205.3 4.7 90.0 33.3 3.3 14. BD ( 2) C 5 - C 6 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 16. BD ( 1) C 6 - C 7 90.0 270.0 90.0 266.8 3.2 90.0 93.6 3.6 19. BD ( 1) N 10 - H 11 90.0 150.0 90.0 147.3 2.7 -- -- -- 20. BD ( 1) N 10 - H 12 90.0 30.0 90.0 32.7 2.7 -- -- -- 29. LP ( 1) N 10 -- -- 0.0 0.0 -- -- -- -- 125. BD*( 2) C 2 - C 7 90.0 150.0 0.0 0.0 90.0 0.0 0.0 90.0 127. BD*( 2) C 3 - C 4 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 132. BD*( 2) C 5 - C 6 90.0 210.0 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 / 50. RY*( 1) C 3 1.15 1.85 0.041 1. BD ( 1) C 1 - C 2 / 90. RY*( 1) C 7 1.09 1.85 0.040 1. BD ( 1) C 1 - C 2 /121. BD*( 1) C 1 - H 16 0.52 1.05 0.021 1. BD ( 1) C 1 - C 2 /122. BD*( 1) C 1 - H 17 0.52 1.05 0.021 1. BD ( 1) C 1 - C 2 /123. BD*( 1) C 2 - C 3 1.32 1.14 0.035 1. BD ( 1) C 1 - C 2 /124. BD*( 1) C 2 - C 7 1.33 1.15 0.035 1. BD ( 1) C 1 - C 2 /126. BD*( 1) C 3 - C 4 2.26 1.14 0.045 1. BD ( 1) C 1 - C 2 /134. BD*( 1) C 6 - C 7 2.23 1.14 0.045 2. BD ( 1) C 1 - H 15 / 41. RY*( 2) C 2 0.63 1.48 0.027 2. BD ( 1) C 1 - H 15 /123. BD*( 1) C 2 - C 3 3.61 1.05 0.055 3. BD ( 1) C 1 - H 16 / 42. RY*( 3) C 2 0.74 1.34 0.028 3. BD ( 1) C 1 - H 16 /124. BD*( 1) C 2 - C 7 1.60 1.06 0.037 3. BD ( 1) C 1 - H 16 /125. BD*( 2) C 2 - C 7 2.61 0.54 0.037 4. BD ( 1) C 1 - H 17 / 42. RY*( 3) C 2 0.74 1.34 0.028 4. BD ( 1) C 1 - H 17 /124. BD*( 1) C 2 - C 7 1.60 1.06 0.037 4. BD ( 1) C 1 - H 17 /125. BD*( 2) C 2 - C 7 2.61 0.54 0.037 5. BD ( 1) C 2 - C 3 / 30. RY*( 1) C 1 0.76 1.47 0.030 5. BD ( 1) C 2 - C 3 / 60. RY*( 1) C 4 0.86 1.93 0.037 5. BD ( 1) C 2 - C 3 / 61. RY*( 2) C 4 1.24 1.41 0.037 5. BD ( 1) C 2 - C 3 / 91. RY*( 2) C 7 0.82 1.42 0.031 5. BD ( 1) C 2 - C 3 /119. BD*( 1) C 1 - C 2 1.08 1.06 0.030 5. BD ( 1) C 2 - C 3 /120. BD*( 1) C 1 - H 15 0.57 1.13 0.023 5. BD ( 1) C 2 - C 3 /124. BD*( 1) C 2 - C 7 2.68 1.22 0.051 5. BD ( 1) C 2 - C 3 /126. BD*( 1) C 3 - C 4 2.08 1.22 0.045 5. BD ( 1) C 2 - C 3 /128. BD*( 1) C 3 - H 14 0.97 1.14 0.030 5. BD ( 1) C 2 - C 3 /130. BD*( 1) C 4 - H 13 2.08 1.13 0.043 5. BD ( 1) C 2 - C 3 /136. BD*( 1) C 7 - H 8 1.95 1.14 0.042 6. BD ( 1) C 2 - C 7 / 30. RY*( 1) C 1 0.55 1.47 0.026 6. BD ( 1) C 2 - C 7 / 51. RY*( 2) C 3 0.66 1.43 0.028 6. BD ( 1) C 2 - C 7 / 80. RY*( 1) C 6 0.87 1.94 0.037 6. BD ( 1) C 2 - C 7 / 81. RY*( 2) C 6 1.23 1.41 0.037 6. BD ( 1) C 2 - C 7 /119. BD*( 1) C 1 - C 2 1.09 1.06 0.030 6. BD ( 1) C 2 - C 7 /123. BD*( 1) C 2 - C 3 2.74 1.22 0.052 6. BD ( 1) C 2 - C 7 /128. BD*( 1) C 3 - H 14 1.98 1.14 0.042 6. BD ( 1) C 2 - C 7 /134. BD*( 1) C 6 - C 7 2.11 1.22 0.045 6. BD ( 1) C 2 - C 7 /135. BD*( 1) C 6 - H 9 2.08 1.13 0.043 6. BD ( 1) C 2 - C 7 /136. BD*( 1) C 7 - H 8 1.01 1.14 0.030 7. BD ( 2) C 2 - C 7 / 52. RY*( 3) C 3 0.55 2.12 0.033 7. BD ( 2) C 2 - C 7 / 53. RY*( 4) C 3 0.74 1.01 0.027 7. BD ( 2) C 2 - C 7 / 83. RY*( 4) C 6 1.12 0.91 0.031 7. BD ( 2) C 2 - C 7 /121. BD*( 1) C 1 - H 16 2.19 0.69 0.038 7. BD ( 2) C 2 - C 7 /122. BD*( 1) C 1 - H 17 2.19 0.69 0.038 7. BD ( 2) C 2 - C 7 /127. BD*( 2) C 3 - C 4 20.92 0.26 0.066 7. BD ( 2) C 2 - C 7 /132. BD*( 2) C 5 - C 6 17.85 0.26 0.062 8. BD ( 1) C 3 - C 4 / 40. RY*( 1) C 2 0.82 1.95 0.036 8. BD ( 1) C 3 - C 4 / 41. RY*( 2) C 2 1.61 1.64 0.046 8. BD ( 1) C 3 - C 4 / 70. RY*( 1) C 5 1.93 1.72 0.052 8. BD ( 1) C 3 - C 4 / 71. RY*( 2) C 5 0.64 1.92 0.031 8. BD ( 1) C 3 - C 4 /119. BD*( 1) C 1 - C 2 3.05 1.06 0.051 8. BD ( 1) C 3 - C 4 /123. BD*( 1) C 2 - C 3 2.33 1.22 0.048 8. BD ( 1) C 3 - C 4 /128. BD*( 1) C 3 - H 14 0.89 1.13 0.028 8. BD ( 1) C 3 - C 4 /129. BD*( 1) C 4 - C 5 2.30 1.21 0.047 8. BD ( 1) C 3 - C 4 /130. BD*( 1) C 4 - H 13 1.04 1.13 0.031 8. BD ( 1) C 3 - C 4 /133. BD*( 1) C 5 - N 10 4.03 0.98 0.056 9. BD ( 2) C 3 - C 4 / 75. RY*( 6) C 5 0.55 0.91 0.022 9. BD ( 2) C 3 - C 4 /125. BD*( 2) C 2 - C 7 17.78 0.28 0.064 9. BD ( 2) C 3 - C 4 /132. BD*( 2) C 5 - C 6 20.59 0.27 0.068 10. BD ( 1) C 3 - H 14 / 40. RY*( 1) C 2 1.47 1.80 0.046 10. BD ( 1) C 3 - H 14 / 60. RY*( 1) C 4 1.02 1.79 0.038 10. BD ( 1) C 3 - H 14 /123. BD*( 1) C 2 - C 3 0.82 1.07 0.026 10. BD ( 1) C 3 - H 14 /124. BD*( 1) C 2 - C 7 3.75 1.07 0.057 10. BD ( 1) C 3 - H 14 /126. BD*( 1) C 3 - C 4 0.60 1.07 0.023 10. BD ( 1) C 3 - H 14 /129. BD*( 1) C 4 - C 5 3.30 1.06 0.053 11. BD ( 1) C 4 - C 5 / 50. RY*( 1) C 3 0.70 1.94 0.033 11. BD ( 1) C 4 - C 5 / 51. RY*( 2) C 3 1.41 1.44 0.040 11. BD ( 1) C 4 - C 5 / 81. RY*( 2) C 6 0.80 1.43 0.030 11. BD ( 1) C 4 - C 5 /102. RY*( 1) N 10 0.58 2.15 0.032 11. BD ( 1) C 4 - C 5 /126. BD*( 1) C 3 - C 4 1.99 1.23 0.044 11. BD ( 1) C 4 - C 5 /128. BD*( 1) C 3 - H 14 1.89 1.15 0.042 11. BD ( 1) C 4 - C 5 /130. BD*( 1) C 4 - H 13 1.03 1.15 0.031 11. BD ( 1) C 4 - C 5 /131. BD*( 1) C 5 - C 6 2.74 1.23 0.052 11. BD ( 1) C 4 - C 5 /135. BD*( 1) C 6 - H 9 1.90 1.15 0.042 11. BD ( 1) C 4 - C 5 /137. BD*( 1) N 10 - H 11 1.07 1.06 0.030 12. BD ( 1) C 4 - H 13 / 50. RY*( 1) C 3 1.01 1.78 0.038 12. BD ( 1) C 4 - H 13 / 71. RY*( 2) C 5 1.48 1.77 0.046 12. BD ( 1) C 4 - H 13 /123. BD*( 1) C 2 - C 3 3.10 1.07 0.051 12. BD ( 1) C 4 - H 13 /126. BD*( 1) C 3 - C 4 0.65 1.07 0.024 12. BD ( 1) C 4 - H 13 /129. BD*( 1) C 4 - C 5 0.67 1.06 0.024 12. BD ( 1) C 4 - H 13 /131. BD*( 1) C 5 - C 6 3.72 1.06 0.056 13. BD ( 1) C 5 - C 6 / 61. RY*( 2) C 4 0.80 1.43 0.030 13. BD ( 1) C 5 - C 6 / 90. RY*( 1) C 7 0.80 1.94 0.035 13. BD ( 1) C 5 - C 6 / 91. RY*( 2) C 7 1.31 1.44 0.039 13. BD ( 1) C 5 - C 6 /102. RY*( 1) N 10 0.58 2.15 0.032 13. BD ( 1) C 5 - C 6 /129. BD*( 1) C 4 - C 5 2.74 1.22 0.052 13. BD ( 1) C 5 - C 6 /130. BD*( 1) C 4 - H 13 1.90 1.15 0.042 13. BD ( 1) C 5 - C 6 /134. BD*( 1) C 6 - C 7 1.99 1.23 0.044 13. BD ( 1) C 5 - C 6 /135. BD*( 1) C 6 - H 9 1.04 1.15 0.031 13. BD ( 1) C 5 - C 6 /136. BD*( 1) C 7 - H 8 1.91 1.15 0.042 13. BD ( 1) C 5 - C 6 /138. BD*( 1) N 10 - H 12 1.07 1.06 0.030 14. BD ( 2) C 5 - C 6 / 63. RY*( 4) C 4 1.43 0.98 0.037 14. BD ( 2) C 5 - C 6 / 93. RY*( 4) C 7 1.42 0.97 0.036 14. BD ( 2) C 5 - C 6 /103. RY*( 2) N 10 0.83 1.11 0.030 14. BD ( 2) C 5 - C 6 /125. BD*( 2) C 2 - C 7 20.28 0.28 0.067 14. BD ( 2) C 5 - C 6 /127. BD*( 2) C 3 - C 4 17.58 0.27 0.061 15. BD ( 1) C 5 - N 10 /126. BD*( 1) C 3 - C 4 1.54 1.25 0.039 15. BD ( 1) C 5 - N 10 /134. BD*( 1) C 6 - C 7 1.54 1.25 0.039 16. BD ( 1) C 6 - C 7 / 40. RY*( 1) C 2 0.88 1.95 0.037 16. BD ( 1) C 6 - C 7 / 41. RY*( 2) C 2 1.68 1.64 0.047 16. BD ( 1) C 6 - C 7 / 70. RY*( 1) C 5 1.94 1.72 0.052 16. BD ( 1) C 6 - C 7 / 71. RY*( 2) C 5 0.63 1.92 0.031 16. BD ( 1) C 6 - C 7 /119. BD*( 1) C 1 - C 2 3.05 1.06 0.051 16. BD ( 1) C 6 - C 7 /124. BD*( 1) C 2 - C 7 2.28 1.22 0.047 16. BD ( 1) C 6 - C 7 /131. BD*( 1) C 5 - C 6 2.32 1.21 0.047 16. BD ( 1) C 6 - C 7 /133. BD*( 1) C 5 - N 10 4.03 0.98 0.056 16. BD ( 1) C 6 - C 7 /135. BD*( 1) C 6 - H 9 1.06 1.13 0.031 16. BD ( 1) C 6 - C 7 /136. BD*( 1) C 7 - H 8 0.89 1.13 0.028 17. BD ( 1) C 6 - H 9 / 71. RY*( 2) C 5 1.47 1.77 0.046 17. BD ( 1) C 6 - H 9 / 90. RY*( 1) C 7 1.03 1.78 0.038 17. BD ( 1) C 6 - H 9 /124. BD*( 1) C 2 - C 7 3.12 1.07 0.052 17. BD ( 1) C 6 - H 9 /129. BD*( 1) C 4 - C 5 3.73 1.06 0.056 17. BD ( 1) C 6 - H 9 /131. BD*( 1) C 5 - C 6 0.68 1.06 0.024 17. BD ( 1) C 6 - H 9 /134. BD*( 1) C 6 - C 7 0.65 1.07 0.024 18. BD ( 1) C 7 - H 8 / 40. RY*( 1) C 2 1.48 1.80 0.046 18. BD ( 1) C 7 - H 8 / 80. RY*( 1) C 6 1.03 1.79 0.038 18. BD ( 1) C 7 - H 8 /123. BD*( 1) C 2 - C 3 3.71 1.07 0.056 18. BD ( 1) C 7 - H 8 /124. BD*( 1) C 2 - C 7 0.85 1.07 0.027 18. BD ( 1) C 7 - H 8 /131. BD*( 1) C 5 - C 6 3.30 1.06 0.053 18. BD ( 1) C 7 - H 8 /134. BD*( 1) C 6 - C 7 0.62 1.07 0.023 19. BD ( 1) N 10 - H 11 / 70. RY*( 1) C 5 1.73 1.68 0.048 19. BD ( 1) N 10 - H 11 /129. BD*( 1) C 4 - C 5 2.36 1.17 0.047 20. BD ( 1) N 10 - H 12 / 70. RY*( 1) C 5 1.73 1.68 0.048 20. BD ( 1) N 10 - H 12 /131. BD*( 1) C 5 - C 6 2.35 1.17 0.047 21. CR ( 1) C 1 / 40. RY*( 1) C 2 1.07 11.34 0.099 21. CR ( 1) C 1 /123. BD*( 1) C 2 - C 3 0.54 10.61 0.068 21. CR ( 1) C 1 /124. BD*( 1) C 2 - C 7 0.53 10.61 0.067 22. CR ( 1) C 2 / 32. RY*( 3) C 1 1.02 10.71 0.094 22. CR ( 1) C 2 / 51. RY*( 2) C 3 1.41 10.81 0.110 22. CR ( 1) C 2 / 91. RY*( 2) C 7 1.34 10.81 0.108 22. CR ( 1) C 2 /126. BD*( 1) C 3 - C 4 0.61 10.60 0.072 22. CR ( 1) C 2 /128. BD*( 1) C 3 - H 14 0.61 10.52 0.072 22. CR ( 1) C 2 /134. BD*( 1) C 6 - C 7 0.62 10.60 0.073 22. CR ( 1) C 2 /136. BD*( 1) C 7 - H 8 0.62 10.52 0.072 23. CR ( 1) C 3 / 40. RY*( 1) C 2 0.60 11.34 0.074 23. CR ( 1) C 3 / 41. RY*( 2) C 2 1.71 11.03 0.123 23. CR ( 1) C 3 / 61. RY*( 2) C 4 1.42 10.80 0.111 23. CR ( 1) C 3 /119. BD*( 1) C 1 - C 2 0.76 10.45 0.080 23. CR ( 1) C 3 /124. BD*( 1) C 2 - C 7 0.81 10.61 0.083 23. CR ( 1) C 3 /129. BD*( 1) C 4 - C 5 0.70 10.59 0.077 23. CR ( 1) C 3 /130. BD*( 1) C 4 - H 13 0.62 10.51 0.072 24. CR ( 1) C 4 / 51. RY*( 2) C 3 1.31 10.81 0.106 24. CR ( 1) C 4 / 54. RY*( 5) C 3 0.54 11.17 0.069 24. CR ( 1) C 4 / 70. RY*( 1) C 5 2.03 11.10 0.134 24. CR ( 1) C 4 / 71. RY*( 2) C 5 0.59 11.30 0.073 24. CR ( 1) C 4 /123. BD*( 1) C 2 - C 3 0.66 10.61 0.075 24. CR ( 1) C 4 /128. BD*( 1) C 3 - H 14 0.60 10.52 0.071 24. CR ( 1) C 4 /131. BD*( 1) C 5 - C 6 0.84 10.60 0.084 24. CR ( 1) C 4 /133. BD*( 1) C 5 - N 10 0.78 10.37 0.081 25. CR ( 1) C 5 / 61. RY*( 2) C 4 1.25 10.86 0.104 25. CR ( 1) C 5 / 81. RY*( 2) C 6 1.26 10.86 0.105 25. CR ( 1) C 5 /126. BD*( 1) C 3 - C 4 0.58 10.66 0.070 25. CR ( 1) C 5 /129. BD*( 1) C 4 - C 5 0.55 10.65 0.069 25. CR ( 1) C 5 /130. BD*( 1) C 4 - H 13 0.62 10.57 0.072 25. CR ( 1) C 5 /131. BD*( 1) C 5 - C 6 0.55 10.65 0.069 25. CR ( 1) C 5 /133. BD*( 1) C 5 - N 10 0.86 10.42 0.085 25. CR ( 1) C 5 /134. BD*( 1) C 6 - C 7 0.58 10.66 0.070 25. CR ( 1) C 5 /135. BD*( 1) C 6 - H 9 0.61 10.57 0.072 26. CR ( 1) C 6 / 70. RY*( 1) C 5 2.02 11.10 0.134 26. CR ( 1) C 6 / 71. RY*( 2) C 5 0.60 11.30 0.073 26. CR ( 1) C 6 / 91. RY*( 2) C 7 1.47 10.80 0.113 26. CR ( 1) C 6 /124. BD*( 1) C 2 - C 7 0.66 10.61 0.075 26. CR ( 1) C 6 /129. BD*( 1) C 4 - C 5 0.84 10.59 0.085 26. CR ( 1) C 6 /133. BD*( 1) C 5 - N 10 0.78 10.37 0.081 26. CR ( 1) C 6 /136. BD*( 1) C 7 - H 8 0.61 10.52 0.072 27. CR ( 1) C 7 / 40. RY*( 1) C 2 0.54 11.34 0.070 27. CR ( 1) C 7 / 41. RY*( 2) C 2 1.84 11.03 0.127 27. CR ( 1) C 7 / 81. RY*( 2) C 6 1.40 10.80 0.110 27. CR ( 1) C 7 /119. BD*( 1) C 1 - C 2 0.76 10.45 0.080 27. CR ( 1) C 7 /123. BD*( 1) C 2 - C 3 0.82 10.60 0.084 27. CR ( 1) C 7 /131. BD*( 1) C 5 - C 6 0.70 10.59 0.077 27. CR ( 1) C 7 /135. BD*( 1) C 6 - H 9 0.62 10.51 0.072 28. CR ( 1) N 10 / 71. RY*( 2) C 5 1.37 15.47 0.130 28. CR ( 1) N 10 / 74. RY*( 5) C 5 0.66 15.17 0.089 29. LP ( 1) N 10 / 72. RY*( 3) C 5 1.16 2.11 0.046 29. LP ( 1) N 10 /132. BD*( 2) C 5 - C 6 23.53 0.26 0.075 125. BD*( 2) C 2 - C 7 / 93. RY*( 4) C 7 1.79 0.69 0.074 125. BD*( 2) C 2 - C 7 /121. BD*( 1) C 1 - H 16 0.78 0.42 0.037 125. BD*( 2) C 2 - C 7 /122. BD*( 1) C 1 - H 17 0.78 0.42 0.037 127. BD*( 2) C 3 - C 4 / 53. RY*( 4) C 3 2.32 0.75 0.089 127. BD*( 2) C 3 - C 4 / 63. RY*( 4) C 4 1.39 0.71 0.067 132. BD*( 2) C 5 - C 6 / 63. RY*( 4) C 4 0.64 0.71 0.043 132. BD*( 2) C 5 - C 6 / 75. RY*( 6) C 5 0.99 0.64 0.051 132. BD*( 2) C 5 - C 6 / 83. RY*( 4) C 6 2.54 0.65 0.082 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H9N) 1. BD ( 1) C 1 - C 2 1.98489 -0.58031 126(v),134(v),124(g),123(g) 50(v),90(v),121(g),122(g) 2. BD ( 1) C 1 - H 15 1.99163 -0.49231 123(v),41(v) 3. BD ( 1) C 1 - H 16 1.98455 -0.49064 125(v),124(v),42(v) 4. BD ( 1) C 1 - H 17 1.98455 -0.49064 125(v),124(v),42(v) 5. BD ( 1) C 2 - C 3 1.97892 -0.65834 124(g),130(v),126(g),136(v) 61(v),119(g),128(g),60(v) 91(v),30(v),120(v) 6. BD ( 1) C 2 - C 7 1.97924 -0.65805 123(g),134(g),135(v),128(v) 81(v),119(g),136(g),80(v) 51(v),30(v) 7. BD ( 2) C 2 - C 7 1.66802 -0.22181 127(v),132(v),121(v),122(v) 83(v),53(v),52(v) 8. BD ( 1) C 3 - C 4 1.97748 -0.65662 133(v),119(v),123(g),129(g) 70(v),41(v),130(g),128(g) 40(v),71(v) 9. BD ( 2) C 3 - C 4 1.71018 -0.22805 132(v),125(v),75(v) 10. BD ( 1) C 3 - H 14 1.98343 -0.50919 124(v),129(v),40(v),60(v) 123(g),126(g) 11. BD ( 1) C 4 - C 5 1.97986 -0.67373 131(g),126(g),135(v),128(v) 51(v),137(v),130(g),81(v) 50(v),102(v) 12. BD ( 1) C 4 - H 13 1.98239 -0.51024 131(v),123(v),71(v),50(v) 129(g),126(g) 13. BD ( 1) C 5 - C 6 1.97976 -0.67310 129(g),134(g),136(v),130(v) 91(v),138(v),135(g),90(v) 61(v),102(v) 14. BD ( 2) C 5 - C 6 1.64972 -0.22939 125(v),127(v),63(v),93(v) 103(v) 15. BD ( 1) C 5 - N 10 1.99295 -0.68922 126(v),134(v) 16. BD ( 1) C 6 - C 7 1.97756 -0.65629 133(v),119(v),131(g),124(g) 70(v),41(v),135(g),136(g) 40(v),71(v) 17. BD ( 1) C 6 - H 9 1.98228 -0.50955 129(v),124(v),71(v),90(v) 131(g),134(g) 18. BD ( 1) C 7 - H 8 1.98347 -0.50896 123(v),131(v),40(v),80(v) 124(g),134(g) 19. BD ( 1) N 10 - H 11 1.99413 -0.61563 129(v),70(v) 20. BD ( 1) N 10 - H 12 1.99414 -0.61564 131(v),70(v) 21. CR ( 1) C 1 1.99941 -10.04360 40(v),123(v),124(v) 22. CR ( 1) C 2 1.99908 -10.04437 51(v),91(v),32(v),134(v) 136(v),128(v),126(v) 23. CR ( 1) C 3 1.99907 -10.04238 41(v),61(v),124(v),119(v) 129(v),130(v),40(v) 24. CR ( 1) C 4 1.99905 -10.04317 70(v),51(v),131(v),133(v) 123(v),128(v),71(v),54(v) 25. CR ( 1) C 5 1.99889 -10.10149 81(v),61(v),133(g),130(v) 135(v),126(v),134(v),131(g) 129(g) 26. CR ( 1) C 6 1.99904 -10.04206 70(v),91(v),129(v),133(v) 124(v),136(v),71(v) 27. CR ( 1) C 7 1.99907 -10.04220 41(v),81(v),123(v),119(v) 131(v),135(v),40(v) 28. CR ( 1) N 10 1.99962 -14.21426 71(v),74(v) 29. LP ( 1) N 10 1.86655 -0.22335 132(v),72(v) 30. RY*( 1) C 1 0.00231 0.81419 31. RY*( 2) C 1 0.00053 1.68450 32. RY*( 3) C 1 0.00033 0.66133 33. RY*( 4) C 1 0.00004 1.00846 34. RY*( 5) C 1 0.00001 1.20463 35. RY*( 6) C 1 0.00002 2.37500 36. RY*( 7) C 1 0.00001 1.91096 37. RY*( 8) C 1 0.00001 4.06467 38. RY*( 9) C 1 0.00000 1.97341 39. RY*( 10) C 1 0.00000 2.09153 40. RY*( 1) C 2 0.00491 1.29440 41. RY*( 2) C 2 0.00350 0.98612 42. RY*( 3) C 2 0.00170 0.84911 43. RY*( 4) C 2 0.00060 1.92497 44. RY*( 5) C 2 0.00030 1.43907 45. RY*( 6) C 2 0.00020 1.93171 46. RY*( 7) C 2 0.00017 1.77294 47. RY*( 8) C 2 0.00005 3.76653 48. RY*( 9) C 2 0.00005 2.27020 49. RY*( 10) C 2 0.00001 2.82392 50. RY*( 1) C 3 0.00446 1.27084 51. RY*( 2) C 3 0.00259 0.76724 52. RY*( 3) C 3 0.00073 1.89361 53. RY*( 4) C 3 0.00032 0.78904 54. RY*( 5) C 3 0.00024 1.12758 55. RY*( 6) C 3 0.00007 2.34767 56. RY*( 7) C 3 0.00004 3.53548 57. RY*( 8) C 3 0.00002 2.17701 58. RY*( 9) C 3 0.00001 1.71479 59. RY*( 10) C 3 0.00001 2.94000 60. RY*( 1) C 4 0.00403 1.27651 61. RY*( 2) C 4 0.00241 0.75358 62. RY*( 3) C 4 0.00060 1.89090 63. RY*( 4) C 4 0.00041 0.74696 64. RY*( 5) C 4 0.00026 1.11234 65. RY*( 6) C 4 0.00007 2.41183 66. RY*( 7) C 4 0.00004 3.60934 67. RY*( 8) C 4 0.00001 2.19188 68. RY*( 9) C 4 0.00002 1.74868 69. RY*( 10) C 4 0.00001 2.82246 70. RY*( 1) C 5 0.00663 1.06065 71. RY*( 2) C 5 0.00449 1.25988 72. RY*( 3) C 5 0.00146 1.88225 73. RY*( 4) C 5 0.00068 1.91741 74. RY*( 5) C 5 0.00023 0.95913 75. RY*( 6) C 5 0.00018 0.68423 76. RY*( 7) C 5 0.00014 2.35607 77. RY*( 8) C 5 0.00013 2.20058 78. RY*( 9) C 5 0.00006 3.78489 79. RY*( 10) C 5 0.00001 2.71406 80. RY*( 1) C 6 0.00404 1.27725 81. RY*( 2) C 6 0.00239 0.75397 82. RY*( 3) C 6 0.00058 1.94173 83. RY*( 4) C 6 0.00045 0.69080 84. RY*( 5) C 6 0.00025 1.10659 85. RY*( 6) C 6 0.00007 2.41235 86. RY*( 7) C 6 0.00004 3.59162 87. RY*( 8) C 6 0.00001 2.19512 88. RY*( 9) C 6 0.00002 1.75550 89. RY*( 10) C 6 0.00001 2.83880 90. RY*( 1) C 7 0.00440 1.26582 91. RY*( 2) C 7 0.00250 0.76272 92. RY*( 3) C 7 0.00074 1.91558 93. RY*( 4) C 7 0.00035 0.73748 94. RY*( 5) C 7 0.00023 1.19681 95. RY*( 6) C 7 0.00008 2.29517 96. RY*( 7) C 7 0.00004 3.51157 97. RY*( 8) C 7 0.00002 2.13576 98. RY*( 9) C 7 0.00001 1.73910 99. RY*( 10) C 7 0.00001 2.99307 100. RY*( 1) H 8 0.00092 0.58379 101. RY*( 1) H 9 0.00094 0.57903 102. RY*( 1) N 10 0.00136 1.47915 103. RY*( 2) N 10 0.00117 0.87790 104. RY*( 3) N 10 0.00011 0.93174 105. RY*( 4) N 10 0.00004 1.86715 106. RY*( 5) N 10 0.00003 2.48789 107. RY*( 6) N 10 0.00001 2.03631 108. RY*( 7) N 10 0.00001 1.69417 109. RY*( 8) N 10 0.00000 1.72271 110. RY*( 9) N 10 0.00000 2.89958 111. RY*( 10) N 10 0.00000 2.02191 112. RY*( 1) H 11 0.00088 0.60366 113. RY*( 1) H 12 0.00089 0.60369 114. RY*( 1) H 13 0.00094 0.57853 115. RY*( 1) H 14 0.00092 0.57344 116. RY*( 1) H 15 0.00083 0.66818 117. RY*( 1) H 16 0.00099 0.65542 118. RY*( 1) H 17 0.00099 0.65542 119. BD*( 1) C 1 - C 2 0.01400 0.40442 120. BD*( 1) C 1 - H 15 0.00365 0.46668 121. BD*( 1) C 1 - H 16 0.00761 0.46647 122. BD*( 1) C 1 - H 17 0.00761 0.46647 123. BD*( 1) C 2 - C 3 0.02001 0.56222 124. BD*( 1) C 2 - C 7 0.01929 0.56478 125. BD*( 2) C 2 - C 7 0.36178 0.04822 127(v),132(v),93(g),121(v) 122(v) 126. BD*( 1) C 3 - C 4 0.01129 0.55784 127. BD*( 2) C 3 - C 4 0.34855 0.03950 132(v),125(v),53(g),63(g) 128. BD*( 1) C 3 - H 14 0.01053 0.47777 129. BD*( 1) C 4 - C 5 0.01746 0.55188 130. BD*( 1) C 4 - H 13 0.01075 0.47229 131. BD*( 1) C 5 - C 6 0.01745 0.55233 132. BD*( 2) C 5 - C 6 0.39548 0.03972 127(v),125(v),83(g),75(g) 63(v) 133. BD*( 1) C 5 - N 10 0.02142 0.32329 134. BD*( 1) C 6 - C 7 0.01156 0.55808 135. BD*( 1) C 6 - H 9 0.01073 0.47261 136. BD*( 1) C 7 - H 8 0.01076 0.47804 137. BD*( 1) N 10 - H 11 0.00438 0.38529 138. BD*( 1) N 10 - H 12 0.00439 0.38522 ------------------------------- Total Lewis 56.61896 ( 97.6189%) Valence non-Lewis 1.30869 ( 2.2564%) Rydberg non-Lewis 0.07235 ( 0.1247%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-1-0\SP\RB3LYP\6-31G(d)\C7H9N1\AVANAARTSEN\03-Mar-2019 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\ \4-Methylaniline\\0,1\C\C,1,1.54\C,2,1.4245,1,120.\C,3,1.4245,2,120.,1 ,179.9999988,0\C,4,1.4245,3,120.,2,0.00000209,0\C,5,1.4245,4,120.,3,-0 .00000148,0\C,6,1.4245,5,120.,4,0.,0\H,7,1.09,6,120.,5,179.9999988,0\H ,6,1.09,5,120.,4,180.,0\N,5,1.52,4,120.,3,180.,0\H,10,1.07,5,120.,4,-1 80.,0\H,10,1.07,5,120.,4,0.,0\H,4,1.09,3,120.,2,180.,0\H,3,1.09,4,120. ,5,179.9999988,0\H,1,1.09,2,109.47122063,3,180.,0\H,1,1.09,2,109.47122 063,3,-60.,0\H,1,1.09,2,109.47122063,3,60.,0\\Version=ES64L-G16RevB.01 \State=1-A'\HF=-326.8936002\RMSD=6.984e-09\Dipole=0.0184248,0.,0.39754 39\Quadrupole=1.6231701,-6.1065743,4.4834042,0.,-0.0506445,0.\PG=CS [S G(C7H7N1),X(H2)]\\@ ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 0 minutes 44.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 44.9 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 17:02:15 2019.