Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200486/Gau-3297.inp" -scrdir="/scratch/webmo-13362/200486/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3298. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 15-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N M062X/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------- Aniline ------- 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 H 2 B10 1 A9 6 D8 0 N 1 B11 2 A10 3 D9 0 H 12 B12 1 A11 2 D10 0 H 12 B13 1 A12 2 D11 0 Variables: B1 1.40029 B2 1.38965 B3 1.39266 B4 1.39266 B5 1.40029 B6 1.08719 B7 1.08614 B8 1.08472 B9 1.08614 B10 1.08719 B11 1.39779 B12 1.01192 B13 1.01192 A1 120.40829 A2 120.75669 A3 118.93022 A4 118.73973 A5 119.32909 A6 119.21301 A7 120.53489 A8 120.03023 A9 119.32909 A10 120.59893 A11 114.24246 A12 114.24246 D1 0.00201 D2 -0.07529 D3 0.07114 D4 179.59349 D5 -179.90948 D6 -179.92458 D7 -179.98201 D8 -179.59349 D9 177.21536 D10 156.20257 D11 26.70655 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 1.400286 3 6 0 1.198486 0.000000 2.103667 4 6 0 2.418478 0.000042 1.432000 5 6 0 2.420792 -0.001518 0.039338 6 6 0 1.227788 -0.001525 -0.673302 7 1 0 1.238974 -0.008263 -1.760409 8 1 0 3.362030 -0.001217 -0.502664 9 1 0 3.351851 0.001272 1.984657 10 1 0 1.175830 0.001498 3.189567 11 1 0 -0.947815 -0.005548 1.932817 12 7 0 -1.201728 -0.058451 -0.711510 13 1 0 -1.147800 0.316918 -1.649680 14 1 0 -1.998155 0.317973 -0.213531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400286 0.000000 3 C 2.421112 1.389645 0.000000 4 C 2.810633 2.418686 1.392665 0.000000 5 C 2.421112 2.777124 2.399060 1.392665 0.000000 6 C 1.400286 2.409820 2.777124 2.418686 1.389645 7 H 2.152711 3.394866 3.864297 3.403347 2.153097 8 H 3.399399 3.863219 3.387312 2.152491 1.086137 9 H 3.895352 3.402410 2.156651 1.084720 2.156651 10 H 3.399399 2.141052 1.086137 2.152491 3.387312 11 H 2.152711 1.087185 2.153097 3.403347 3.864297 12 N 1.397789 2.430483 3.699955 4.207605 3.699955 13 H 2.034533 3.274168 4.437692 4.723928 3.960938 14 H 2.034533 2.588076 3.960938 4.723928 4.437692 6 7 8 9 10 6 C 0.000000 7 H 1.087185 0.000000 8 H 2.141052 2.467658 0.000000 9 H 3.402410 4.299983 2.487343 0.000000 10 H 3.863219 4.950388 4.290926 2.487343 0.000000 11 H 3.394866 4.292082 4.950388 4.299983 2.467658 12 N 2.430483 2.657016 4.568892 5.292255 4.568892 13 H 2.588076 2.411367 4.664270 5.792658 5.377458 14 H 3.274168 3.602536 5.377458 5.792658 4.664270 11 12 13 14 11 H 0.000000 12 N 2.657016 0.000000 13 H 3.602536 1.011916 0.000000 14 H 2.411367 1.011916 1.669020 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 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 -0.003907 0.934741 0.000000 2 6 0 -0.004671 0.221304 1.204910 3 6 0 -0.004671 -1.168331 1.199530 4 6 0 -0.003872 -1.875892 0.000000 5 6 0 -0.004671 -1.168331 -1.199530 6 6 0 -0.004671 0.221304 -1.204910 7 1 0 -0.010813 0.765553 -2.146041 8 1 0 -0.003773 -1.702095 -2.145463 9 1 0 -0.002645 -2.960611 0.000000 10 1 0 -0.003773 -1.702095 2.145463 11 1 0 -0.010813 0.765553 2.146041 12 7 0 -0.062355 2.331307 0.000000 13 1 0 0.313543 2.762894 -0.834510 14 1 0 0.313543 2.762894 0.834510 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6409199 2.6018088 1.7836982 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 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 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.6658772384 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 119 RedAO= T EigKep= 3.85D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. 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(RM062X) = -287.468531540 A.U. after 15 cycles NFock= 15 Conv=0.22D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.75974 -10.58367 -10.54269 -10.54267 -10.53770 Alpha occ. eigenvalues -- -10.53770 -10.53258 -1.02073 -0.93100 -0.83189 Alpha occ. eigenvalues -- -0.81095 -0.68719 -0.67080 -0.59127 -0.57352 Alpha occ. eigenvalues -- -0.54159 -0.49112 -0.48309 -0.47570 -0.44743 Alpha occ. eigenvalues -- -0.40838 -0.39066 -0.36926 -0.29502 -0.24982 Alpha virt. eigenvalues -- 0.04440 0.05952 0.12876 0.14862 0.17157 Alpha virt. eigenvalues -- 0.21180 0.21626 0.22999 0.24409 0.24536 Alpha virt. eigenvalues -- 0.31108 0.35572 0.37055 0.39592 0.40627 Alpha virt. eigenvalues -- 0.51902 0.58382 0.59530 0.60018 0.62572 Alpha virt. eigenvalues -- 0.65196 0.65865 0.66100 0.66214 0.67740 Alpha virt. eigenvalues -- 0.67750 0.68926 0.72697 0.73766 0.77589 Alpha virt. eigenvalues -- 0.82235 0.86148 0.91113 0.91205 0.92303 Alpha virt. eigenvalues -- 0.93037 0.96584 0.97409 0.99426 1.00481 Alpha virt. eigenvalues -- 1.02943 1.03487 1.07521 1.09421 1.15479 Alpha virt. eigenvalues -- 1.17457 1.23019 1.24846 1.32421 1.37062 Alpha virt. eigenvalues -- 1.43427 1.49016 1.50243 1.54514 1.55484 Alpha virt. eigenvalues -- 1.57554 1.58053 1.80360 1.83550 1.89408 Alpha virt. eigenvalues -- 1.93210 1.94196 1.99230 2.02165 2.04608 Alpha virt. eigenvalues -- 2.11478 2.14108 2.14407 2.18876 2.23056 Alpha virt. eigenvalues -- 2.23690 2.30087 2.31882 2.35313 2.49907 Alpha virt. eigenvalues -- 2.50649 2.52555 2.61321 2.62078 2.70489 Alpha virt. eigenvalues -- 2.75785 2.77121 2.77321 2.85655 2.90960 Alpha virt. eigenvalues -- 3.10791 3.43963 3.87476 4.12419 4.15670 Alpha virt. eigenvalues -- 4.16906 4.36852 4.39889 4.72999 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.75974 -10.58367 -10.54269 -10.54267 -10.53770 1 1 C 1S 0.00002 0.99395 -0.00087 0.00000 0.00000 2 2S 0.00027 0.04157 0.00011 0.00000 0.00000 3 2PX -0.00003 -0.00007 0.00000 0.00000 0.00000 4 2PY 0.00017 0.00049 0.00006 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.00004 -0.00027 6 3S 0.00008 -0.01893 -0.00550 0.00000 0.00000 7 3PX 0.00016 0.00002 0.00001 0.00000 0.00000 8 3PY 0.00230 0.00815 0.00281 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.00063 0.00348 10 4XX -0.00004 -0.00710 0.00004 0.00000 0.00000 11 4YY -0.00003 -0.00668 0.00000 0.00000 0.00000 12 4ZZ 0.00000 -0.00715 0.00004 0.00000 0.00000 13 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00012 16 2 C 1S -0.00001 0.00762 0.05319 0.05573 0.70060 17 2S -0.00003 -0.00031 0.00169 0.00212 0.02955 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 19 2PY 0.00000 0.00000 0.00017 0.00014 -0.00003 20 2PZ 0.00000 0.00016 0.00005 -0.00001 -0.00021 21 3S 0.00108 0.01065 0.00792 0.00328 -0.01126 22 3PX -0.00004 0.00000 0.00001 0.00001 -0.00001 23 3PY -0.00073 -0.00163 -0.00307 -0.00125 0.00050 24 3PZ -0.00077 -0.00581 -0.00315 -0.00075 0.00208 25 4XX -0.00004 -0.00033 -0.00062 -0.00052 -0.00509 26 4YY -0.00007 -0.00039 -0.00069 -0.00073 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0.00000 102 2S 0.00000 -0.00022 0.00000 0.00000 0.00000 103 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 104 2PY 0.00000 -0.00048 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 106 3S -0.00038 -0.00260 0.00000 -0.00003 0.00000 107 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 108 3PY -0.00025 -0.00222 0.00000 -0.00007 0.00000 109 3PZ -0.00037 -0.00035 0.00000 -0.00001 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00006 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 -0.00007 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00042 0.00000 0.00000 0.00000 117 2S 0.00064 0.00393 0.00000 -0.00001 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.13396 97 10 H 1S -0.00070 0.21330 98 2S -0.00319 0.10360 0.13267 99 11 H 1S 0.00000 -0.00001 -0.00079 0.21208 100 2S -0.00015 -0.00078 -0.00354 0.10650 0.14301 101 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00001 102 2S 0.00000 0.00000 0.00000 0.00000 -0.00022 103 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2PY 0.00000 0.00000 0.00000 0.00000 -0.00048 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 106 3S 0.00000 0.00000 -0.00003 -0.00038 -0.00260 107 3PX 0.00000 0.00000 0.00000 0.00000 -0.00005 108 3PY 0.00000 0.00000 -0.00007 -0.00025 -0.00222 109 3PZ 0.00000 0.00000 -0.00001 -0.00037 -0.00035 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00006 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 -0.00010 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00042 119 2S 0.00000 0.00000 -0.00001 0.00064 0.00393 101 102 103 104 105 101 12 N 1S 2.06243 102 2S -0.02706 0.37956 103 2PX 0.00000 0.00000 0.64955 104 2PY 0.00000 0.00000 0.00000 0.46614 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.47670 106 3S -0.03702 0.34870 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.28080 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.14363 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.13049 110 4XX -0.00019 -0.01118 0.00000 0.00000 0.00000 111 4YY -0.00065 0.00117 0.00000 0.00000 0.00000 112 4ZZ -0.00084 0.00651 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S -0.00171 0.02676 0.01232 0.01657 0.06435 117 2S 0.00012 -0.00182 0.00427 0.00558 0.02199 118 14 H 1S -0.00171 0.02676 0.01232 0.01657 0.06435 119 2S 0.00012 -0.00182 0.00427 0.00558 0.02199 106 107 108 109 110 106 3S 0.56388 107 3PX 0.00000 0.45799 108 3PY 0.00000 0.00000 0.17436 109 3PZ 0.00000 0.00000 0.00000 0.13337 110 4XX -0.01515 0.00000 0.00000 0.00000 0.00180 111 4YY 0.00205 0.00000 0.00000 0.00000 -0.00018 112 4ZZ 0.00770 0.00000 0.00000 0.00000 -0.00013 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.04131 0.01496 0.01354 0.05708 0.00018 117 2S -0.01318 0.00926 0.00763 0.03144 0.00116 118 14 H 1S 0.04131 0.01496 0.01354 0.05708 0.00018 119 2S -0.01318 0.00926 0.00763 0.03144 0.00116 111 112 113 114 115 111 4YY 0.00066 112 4ZZ -0.00007 0.00096 113 4XY 0.00000 0.00000 0.00137 114 4XZ 0.00000 0.00000 0.00000 0.00171 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00081 116 13 H 1S -0.00088 0.00251 0.00068 0.00280 0.00165 117 2S -0.00096 0.00088 0.00006 0.00033 0.00024 118 14 H 1S -0.00088 0.00251 0.00068 0.00280 0.00165 119 2S -0.00096 0.00088 0.00006 0.00033 0.00024 116 117 118 119 116 13 H 1S 0.20135 117 2S 0.06556 0.06205 118 14 H 1S -0.00111 -0.00748 0.20135 119 2S -0.00748 -0.01199 0.06556 0.06205 Gross orbital populations: 1 1 1 C 1S 1.99355 2 2S 0.70476 3 2PX 0.55445 4 2PY 0.68517 5 2PZ 0.78368 6 3S 0.37809 7 3PX 0.37708 8 3PY 0.07737 9 3PZ 0.13890 10 4XX -0.02131 11 4YY 0.01287 12 4ZZ 0.00589 13 4XY 0.01485 14 4XZ 0.00647 15 4YZ 0.01410 16 2 C 1S 1.99350 17 2S 0.68825 18 2PX 0.59503 19 2PY 0.74920 20 2PZ 0.72721 21 3S 0.48754 22 3PX 0.47421 23 3PY 0.22667 24 3PZ 0.23579 25 4XX -0.02208 26 4YY 0.00627 27 4ZZ 0.01196 28 4XY 0.00481 29 4XZ 0.00279 30 4YZ 0.01300 31 3 C 1S 1.99353 32 2S 0.69595 33 2PX 0.54838 34 2PY 0.75062 35 2PZ 0.74838 36 3S 0.51583 37 3PX 0.43103 38 3PY 0.21034 39 3PZ 0.25472 40 4XX -0.02079 41 4YY 0.00550 42 4ZZ 0.01274 43 4XY 0.00626 44 4XZ 0.00322 45 4YZ 0.01231 46 4 C 1S 1.99350 47 2S 0.68940 48 2PX 0.57957 49 2PY 0.73829 50 2PZ 0.74692 51 3S 0.50099 52 3PX 0.46146 53 3PY 0.26296 54 3PZ 0.18197 55 4XX -0.02150 56 4YY 0.01794 57 4ZZ 0.00347 58 4XY 0.00207 59 4XZ 0.00576 60 4YZ 0.00974 61 5 C 1S 1.99353 62 2S 0.69595 63 2PX 0.54838 64 2PY 0.75062 65 2PZ 0.74838 66 3S 0.51583 67 3PX 0.43103 68 3PY 0.21034 69 3PZ 0.25472 70 4XX -0.02079 71 4YY 0.00550 72 4ZZ 0.01274 73 4XY 0.00626 74 4XZ 0.00322 75 4YZ 0.01231 76 6 C 1S 1.99350 77 2S 0.68825 78 2PX 0.59503 79 2PY 0.74920 80 2PZ 0.72721 81 3S 0.48754 82 3PX 0.47421 83 3PY 0.22667 84 3PZ 0.23579 85 4XX -0.02208 86 4YY 0.00627 87 4ZZ 0.01196 88 4XY 0.00481 89 4XZ 0.00279 90 4YZ 0.01300 91 7 H 1S 0.52653 92 2S 0.32539 93 8 H 1S 0.52831 94 2S 0.31312 95 9 H 1S 0.52769 96 2S 0.31751 97 10 H 1S 0.52831 98 2S 0.31312 99 11 H 1S 0.52653 100 2S 0.32539 101 12 N 1S 1.99362 102 2S 0.76154 103 2PX 0.97225 104 2PY 0.77251 105 2PZ 0.78087 106 3S 0.89873 107 3PX 0.76506 108 3PY 0.41754 109 3PZ 0.43382 110 4XX -0.02399 111 4YY 0.00680 112 4ZZ 0.01866 113 4XY 0.00648 114 4XZ 0.00803 115 4YZ 0.00794 116 13 H 1S 0.50178 117 2S 0.16091 118 14 H 1S 0.50178 119 2S 0.16091 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.495077 0.563420 -0.016818 -0.036749 -0.016818 0.563420 2 C 0.563420 4.963625 0.557052 -0.049091 -0.042755 -0.056004 3 C -0.016818 0.557052 4.839653 0.561635 -0.030748 -0.042755 4 C -0.036749 -0.049091 0.561635 4.883688 0.561635 -0.049091 5 C -0.016818 -0.042755 -0.030748 0.561635 4.839653 0.557052 6 C 0.563420 -0.056004 -0.042755 -0.049091 0.557052 4.963625 7 H -0.043447 0.005289 0.000305 0.004301 -0.035566 0.360404 8 H 0.003285 0.000809 0.004230 -0.039043 0.366015 -0.037017 9 H 0.000731 0.004189 -0.039313 0.369395 -0.039313 0.004189 10 H 0.003285 -0.037017 0.366015 -0.039043 0.004230 0.000809 11 H -0.043447 0.360404 -0.035566 0.004301 0.000305 0.005289 12 N 0.304235 -0.073226 0.004474 0.000606 0.004474 -0.073226 13 H -0.025128 0.005282 -0.000155 0.000005 0.000026 -0.007807 14 H -0.025128 -0.007807 0.000026 0.000005 -0.000155 0.005282 7 8 9 10 11 12 1 C -0.043447 0.003285 0.000731 0.003285 -0.043447 0.304235 2 C 0.005289 0.000809 0.004189 -0.037017 0.360404 -0.073226 3 C 0.000305 0.004230 -0.039313 0.366015 -0.035566 0.004474 4 C 0.004301 -0.039043 0.369395 -0.039043 0.004301 0.000606 5 C -0.035566 0.366015 -0.039313 0.004230 0.000305 0.004474 6 C 0.360404 -0.037017 0.004189 0.000809 0.005289 -0.073226 7 H 0.568100 -0.005124 -0.000153 0.000015 -0.000155 -0.006941 8 H -0.005124 0.553160 -0.004618 -0.000170 0.000015 -0.000113 9 H -0.000153 -0.004618 0.554851 -0.004618 -0.000153 0.000005 10 H 0.000015 -0.000170 -0.004618 0.553160 -0.005124 -0.000113 11 H -0.000155 0.000015 -0.000153 -0.005124 0.568100 -0.006941 12 N -0.006941 -0.000113 0.000005 -0.000113 -0.006941 7.028412 13 H 0.004991 -0.000008 0.000000 0.000003 -0.000098 0.319105 14 H -0.000098 0.000003 0.000000 -0.000008 0.004991 0.319105 13 14 1 C -0.025128 -0.025128 2 C 0.005282 -0.007807 3 C -0.000155 0.000026 4 C 0.000005 0.000005 5 C 0.000026 -0.000155 6 C -0.007807 0.005282 7 H 0.004991 -0.000098 8 H -0.000008 0.000003 9 H 0.000000 0.000000 10 H 0.000003 -0.000008 11 H -0.000098 0.004991 12 N 0.319105 0.319105 13 H 0.394522 -0.028054 14 H -0.028054 0.394522 Mulliken charges: 1 1 C 0.274080 2 C -0.194171 3 C -0.168037 4 C -0.172554 5 C -0.168037 6 C -0.194171 7 H 0.148079 8 H 0.158575 9 H 0.154807 10 H 0.158575 11 H 0.148079 12 N -0.819856 13 H 0.337315 14 H 0.337315 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.274080 2 C -0.046092 3 C -0.009462 4 C -0.017747 5 C -0.009462 6 C -0.046092 12 N -0.145226 Electronic spatial extent (au): = 683.0446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2163 Y= 1.1322 Z= 0.0000 Tot= 1.6617 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.7294 YY= -34.4415 ZZ= -35.9779 XY= 3.7257 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0131 YY= 4.2748 ZZ= 2.7384 XY= 3.7257 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0865 YYY= 14.5908 ZZZ= 0.0000 XYY= 10.8108 XXY= 2.7446 XXZ= 0.0000 XZZ= 0.7685 YZZ= 5.1920 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.0174 YYYY= -489.6811 ZZZZ= -276.7232 XXXY= 1.2224 XXXZ= 0.0000 YYYX= 30.0100 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -111.8380 XXZZ= -63.6600 YYZZ= -119.9777 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.0540 N-N= 2.716658772384D+02 E-N=-1.209923066838D+03 KE= 2.849674196338D+02 Symmetry A' KE= 2.022211815568D+02 Symmetry A" KE= 8.274623807703D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.759740 22.025404 2 O -10.583667 15.931401 3 O -10.542694 15.928075 4 O -10.542672 15.928029 5 O -10.537702 15.929742 6 O -10.537696 15.931015 7 O -10.532584 15.930456 8 O -1.020728 1.757607 9 O -0.931005 1.531920 10 O -0.831886 1.564522 11 O -0.810951 1.658564 12 O -0.687190 1.382249 13 O -0.670804 1.509767 14 O -0.591265 1.088683 15 O -0.573521 1.360692 16 O -0.541593 1.386079 17 O -0.491124 1.307998 18 O -0.483086 1.453868 19 O -0.475698 1.258381 20 O -0.447426 1.055338 21 O -0.408384 1.424574 22 O -0.390659 1.395581 23 O -0.369260 1.270066 24 O -0.295019 1.100054 25 O -0.249819 1.373645 26 V 0.044403 1.289418 27 V 0.059522 1.417685 28 V 0.128757 1.018333 29 V 0.148618 1.001565 30 V 0.171573 0.948576 31 V 0.211798 1.038801 32 V 0.216260 0.987732 33 V 0.229992 1.615025 34 V 0.244090 1.218876 35 V 0.245361 1.138450 36 V 0.311080 1.836269 37 V 0.355719 1.415846 38 V 0.370547 1.513824 39 V 0.395916 1.664793 40 V 0.406271 1.823791 41 V 0.519020 1.499661 42 V 0.583819 2.038051 43 V 0.595297 2.255180 44 V 0.600181 1.715790 45 V 0.625719 2.027294 46 V 0.651956 2.175172 47 V 0.658650 2.360239 48 V 0.661000 2.062030 49 V 0.662137 2.133063 50 V 0.677404 2.008117 51 V 0.677502 2.278364 52 V 0.689263 2.045816 53 V 0.726972 2.266314 54 V 0.737661 2.310467 55 V 0.775892 2.756072 56 V 0.822352 2.333770 57 V 0.861483 2.532717 58 V 0.911126 2.763181 59 V 0.912054 2.793786 60 V 0.923031 2.662991 61 V 0.930374 2.574870 62 V 0.965838 3.176830 63 V 0.974089 2.836312 64 V 0.994258 2.626645 65 V 1.004809 2.784214 66 V 1.029432 2.253470 67 V 1.034867 2.772768 68 V 1.075213 2.357407 69 V 1.094210 2.500158 70 V 1.154792 2.219908 71 V 1.174571 2.256931 72 V 1.230186 2.431497 73 V 1.248461 2.457577 74 V 1.324214 2.402099 75 V 1.370615 2.489507 76 V 1.434267 2.508251 77 V 1.490158 2.537382 78 V 1.502434 2.607409 79 V 1.545142 2.672631 80 V 1.554842 2.675583 81 V 1.575542 2.694720 82 V 1.580535 2.640818 83 V 1.803597 2.929870 84 V 1.835504 3.181766 85 V 1.894077 3.224847 86 V 1.932105 3.132888 87 V 1.941963 3.185201 88 V 1.992300 3.134455 89 V 2.021653 3.486074 90 V 2.046080 3.510551 91 V 2.114780 3.672672 92 V 2.141079 3.408356 93 V 2.144071 3.616908 94 V 2.188761 3.367356 95 V 2.230564 3.560009 96 V 2.236901 3.567214 97 V 2.300874 3.471510 98 V 2.318817 3.603507 99 V 2.353125 3.570607 100 V 2.499068 3.881071 101 V 2.506494 3.848957 102 V 2.525548 3.877682 103 V 2.613208 4.032142 104 V 2.620783 4.287893 105 V 2.704890 3.990949 106 V 2.757848 4.519218 107 V 2.771211 4.538152 108 V 2.773211 4.377690 109 V 2.856554 4.592308 110 V 2.909600 4.594381 111 V 3.107905 4.999889 112 V 3.439631 5.228764 113 V 3.874759 10.114228 114 V 4.124187 10.179431 115 V 4.156697 10.199269 116 V 4.169063 10.204163 117 V 4.368517 10.163478 118 V 4.398893 10.154128 119 V 4.729992 10.477019 Total kinetic energy from orbitals= 2.849674196338D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/200486/Gau-3298.EIn" output file "/scratch/webmo-13362/200486/Gau-3298.EOu" message file "/scratch/webmo-13362/200486/Gau-3298.EMs" fchk file "/scratch/webmo-13362/200486/Gau-3298.EFC" mat. el file "/scratch/webmo-13362/200486/Gau-3298.EUF" Writing Wrt12E file "/scratch/webmo-13362/200486/Gau-3298.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 7140 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: Aniline NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.58363 2 C 1 s Val( 2s) 0.84740 -0.05710 3 C 1 s Ryd( 3s) 0.00086 1.05798 4 C 1 s Ryd( 4s) 0.00009 4.19642 5 C 1 px Val( 2p) 0.96356 -0.09586 6 C 1 px Ryd( 3p) 0.00103 0.72460 7 C 1 py Val( 2p) 0.90360 0.01812 8 C 1 py Ryd( 3p) 0.00516 1.06128 9 C 1 pz Val( 2p) 1.09769 -0.01129 10 C 1 pz Ryd( 3p) 0.00383 0.97573 11 C 1 dxy Ryd( 3d) 0.00177 2.00498 12 C 1 dxz Ryd( 3d) 0.00061 1.98193 13 C 1 dyz Ryd( 3d) 0.00078 2.50831 14 C 1 dx2y2 Ryd( 3d) 0.00070 2.37666 15 C 1 dz2 Ryd( 3d) 0.00072 2.45732 16 C 2 s Cor( 1s) 2.00000 -10.53770 17 C 2 s Val( 2s) 0.95281 -0.08697 18 C 2 s Ryd( 3s) 0.00056 1.33477 19 C 2 s Ryd( 4s) 0.00005 4.03294 20 C 2 px Val( 2p) 1.06929 -0.10364 21 C 2 px Ryd( 3p) 0.00086 0.68940 22 C 2 py Val( 2p) 1.10518 -0.01227 23 C 2 py Ryd( 3p) 0.00409 0.88539 24 C 2 pz Val( 2p) 1.15215 -0.03284 25 C 2 pz Ryd( 3p) 0.00415 1.07499 26 C 2 dxy Ryd( 3d) 0.00044 1.95937 27 C 2 dxz Ryd( 3d) 0.00039 1.89582 28 C 2 dyz Ryd( 3d) 0.00089 2.41143 29 C 2 dx2y2 Ryd( 3d) 0.00065 2.38667 30 C 2 dz2 Ryd( 3d) 0.00073 2.35400 31 C 3 s Cor( 1s) 2.00000 -10.54261 32 C 3 s Val( 2s) 0.96149 -0.09090 33 C 3 s Ryd( 3s) 0.00055 1.39444 34 C 3 s Ryd( 4s) 0.00004 3.95629 35 C 3 px Val( 2p) 0.98548 -0.09418 36 C 3 px Ryd( 3p) 0.00054 0.68518 37 C 3 py Val( 2p) 1.09241 -0.00177 38 C 3 py Ryd( 3p) 0.00440 0.84947 39 C 3 pz Val( 2p) 1.17034 -0.03050 40 C 3 pz Ryd( 3p) 0.00511 1.08232 41 C 3 dxy Ryd( 3d) 0.00062 1.96815 42 C 3 dxz Ryd( 3d) 0.00041 1.89015 43 C 3 dyz Ryd( 3d) 0.00084 2.41547 44 C 3 dx2y2 Ryd( 3d) 0.00062 2.37060 45 C 3 dz2 Ryd( 3d) 0.00080 2.34654 46 C 4 s Cor( 1s) 2.00000 -10.53258 47 C 4 s Val( 2s) 0.95981 -0.08612 48 C 4 s Ryd( 3s) 0.00048 1.40683 49 C 4 s Ryd( 4s) 0.00003 3.95745 50 C 4 px Val( 2p) 1.04943 -0.09539 51 C 4 px Ryd( 3p) 0.00113 0.68983 52 C 4 py Val( 2p) 1.20147 -0.03826 53 C 4 py Ryd( 3p) 0.00482 1.17843 54 C 4 pz Val( 2p) 1.05835 0.01070 55 C 4 pz Ryd( 3p) 0.00427 0.74765 56 C 4 dxy Ryd( 3d) 0.00037 1.86396 57 C 4 dxz Ryd( 3d) 0.00048 2.00056 58 C 4 dyz Ryd( 3d) 0.00068 2.43653 59 C 4 dx2y2 Ryd( 3d) 0.00092 2.24484 60 C 4 dz2 Ryd( 3d) 0.00069 2.45710 61 C 5 s Cor( 1s) 2.00000 -10.54261 62 C 5 s Val( 2s) 0.96149 -0.09090 63 C 5 s Ryd( 3s) 0.00055 1.39444 64 C 5 s Ryd( 4s) 0.00004 3.95629 65 C 5 px Val( 2p) 0.98548 -0.09418 66 C 5 px Ryd( 3p) 0.00054 0.68518 67 C 5 py Val( 2p) 1.09241 -0.00177 68 C 5 py Ryd( 3p) 0.00440 0.84947 69 C 5 pz Val( 2p) 1.17034 -0.03050 70 C 5 pz Ryd( 3p) 0.00511 1.08232 71 C 5 dxy Ryd( 3d) 0.00062 1.96815 72 C 5 dxz Ryd( 3d) 0.00041 1.89015 73 C 5 dyz Ryd( 3d) 0.00084 2.41547 74 C 5 dx2y2 Ryd( 3d) 0.00062 2.37060 75 C 5 dz2 Ryd( 3d) 0.00080 2.34654 76 C 6 s Cor( 1s) 2.00000 -10.53770 77 C 6 s Val( 2s) 0.95281 -0.08697 78 C 6 s Ryd( 3s) 0.00056 1.33477 79 C 6 s Ryd( 4s) 0.00005 4.03294 80 C 6 px Val( 2p) 1.06929 -0.10364 81 C 6 px Ryd( 3p) 0.00086 0.68940 82 C 6 py Val( 2p) 1.10518 -0.01227 83 C 6 py Ryd( 3p) 0.00409 0.88539 84 C 6 pz Val( 2p) 1.15215 -0.03284 85 C 6 pz Ryd( 3p) 0.00415 1.07499 86 C 6 dxy Ryd( 3d) 0.00044 1.95937 87 C 6 dxz Ryd( 3d) 0.00039 1.89582 88 C 6 dyz Ryd( 3d) 0.00089 2.41143 89 C 6 dx2y2 Ryd( 3d) 0.00065 2.38667 90 C 6 dz2 Ryd( 3d) 0.00073 2.35400 91 H 7 s Val( 1s) 0.76271 0.12733 92 H 7 s Ryd( 2s) 0.00089 0.63889 93 H 8 s Val( 1s) 0.75669 0.14083 94 H 8 s Ryd( 2s) 0.00072 0.63183 95 H 9 s Val( 1s) 0.75722 0.14526 96 H 9 s Ryd( 2s) 0.00066 0.63287 97 H 10 s Val( 1s) 0.75669 0.14083 98 H 10 s Ryd( 2s) 0.00072 0.63183 99 H 11 s Val( 1s) 0.76271 0.12733 100 H 11 s Ryd( 2s) 0.00089 0.63889 101 N 12 s Cor( 1s) 2.00000 -14.75970 102 N 12 s Val( 2s) 1.36213 -0.48892 103 N 12 s Ryd( 3s) 0.00011 1.69841 104 N 12 s Ryd( 4s) 0.00002 3.66274 105 N 12 px Val( 2p) 1.77134 -0.28656 106 N 12 px Ryd( 3p) 0.00378 0.84234 107 N 12 py Val( 2p) 1.31391 -0.20185 108 N 12 py Ryd( 3p) 0.00230 0.85246 109 N 12 pz Val( 2p) 1.39996 -0.22569 110 N 12 pz Ryd( 3p) 0.00188 1.09073 111 N 12 dxy Ryd( 3d) 0.00141 1.96350 112 N 12 dxz Ryd( 3d) 0.00217 2.13052 113 N 12 dyz Ryd( 3d) 0.00041 2.22145 114 N 12 dx2y2 Ryd( 3d) 0.00169 2.27317 115 N 12 dz2 Ryd( 3d) 0.00100 2.13931 116 H 13 s Val( 1s) 0.59659 0.18138 117 H 13 s Ryd( 2s) 0.00118 0.65594 118 H 14 s Val( 1s) 0.59659 0.18138 119 H 14 s Ryd( 2s) 0.00118 0.65594 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.17220 2.00000 3.81225 0.01555 5.82780 C 2 -0.29224 2.00000 4.27943 0.01281 6.29224 C 3 -0.22363 2.00000 4.20971 0.01392 6.22363 C 4 -0.28293 2.00000 4.26906 0.01387 6.28293 C 5 -0.22363 2.00000 4.20971 0.01392 6.22363 C 6 -0.29224 2.00000 4.27943 0.01281 6.29224 H 7 0.23640 0.00000 0.76271 0.00089 0.76360 H 8 0.24260 0.00000 0.75669 0.00072 0.75740 H 9 0.24212 0.00000 0.75722 0.00066 0.75788 H 10 0.24260 0.00000 0.75669 0.00072 0.75740 H 11 0.23640 0.00000 0.76271 0.00089 0.76360 N 12 -0.86212 2.00000 5.84734 0.01478 7.86212 H 13 0.40223 0.00000 0.59659 0.00118 0.59777 H 14 0.40223 0.00000 0.59659 0.00118 0.59777 ==================================================================== * Total * 0.00000 13.99998 35.89612 0.10390 50.00000 Natural Population --------------------------------------------------------- Core 13.99998 ( 99.9999% of 14) Valence 35.89612 ( 99.7114% of 36) Natural Minimal Basis 49.89610 ( 99.7922% of 50) Natural Rydberg Basis 0.10390 ( 0.2078% of 50) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.85)2p( 2.96)3p( 0.01) C 2 [core]2s( 0.95)2p( 3.33)3p( 0.01) C 3 [core]2s( 0.96)2p( 3.25)3p( 0.01) C 4 [core]2s( 0.96)2p( 3.31)3p( 0.01) C 5 [core]2s( 0.96)2p( 3.25)3p( 0.01) C 6 [core]2s( 0.95)2p( 3.33)3p( 0.01) H 7 1s( 0.76) H 8 1s( 0.76) H 9 1s( 0.76) H 10 1s( 0.76) H 11 1s( 0.76) N 12 [core]2s( 1.36)2p( 4.49)3p( 0.01)3d( 0.01) H 13 1s( 0.60) H 14 1s( 0.60) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 46.88748 3.11252 7 15 0 3 3 4 2 2 1.86 46.80778 3.19222 7 14 0 4 3 3 3 2 1.70 48.08187 1.91813 7 16 0 2 1 3 4 2 1.67 48.08187 1.91813 7 16 0 2 1 3 5 2 1.63 48.63860 1.36140 7 17 0 1 0 3 6 2 1.44 48.63860 1.36140 7 17 0 1 0 3 7 2 1.42 48.63860 1.36140 7 17 0 1 0 3 8 2 1.40 47.81594 2.18406 7 16 0 2 0 5 9 2 1.63 48.63860 1.36140 7 17 0 1 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99998 (100.000% of 14) Valence Lewis 34.63862 ( 96.218% of 36) ================== ============================= Total Lewis 48.63860 ( 97.277% of 50) ----------------------------------------------------- Valence non-Lewis 1.29689 ( 2.594% of 50) Rydberg non-Lewis 0.06452 ( 0.129% of 50) ================== ============================= Total non-Lewis 1.36140 ( 2.723% of 50) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) N 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.86675) LP ( 1) N 12 s( 13.16%)p 6.60( 86.76%)d 0.01( 0.08%) 0.0000 0.3627 0.0025 0.0005 -0.8966 0.0320 0.2503 -0.0043 0.0000 0.0000 0.0172 0.0000 0.0000 -0.0193 0.0134 9. (1.97521) BD ( 1) C 1- C 2 ( 50.97%) 0.7140* C 1 s( 35.48%)p 1.82( 64.48%)d 0.00( 0.04%) 0.0000 0.5956 0.0071 -0.0008 0.0019 -0.0007 -0.3801 0.0206 0.7070 0.0044 -0.0004 -0.0001 -0.0121 -0.0067 0.0143 ( 49.03%) 0.7002* C 2 s( 34.73%)p 1.88( 65.21%)d 0.00( 0.06%) 0.0000 0.5893 -0.0061 0.0022 0.0010 -0.0002 0.4310 0.0279 -0.6823 0.0016 0.0002 -0.0002 -0.0159 -0.0101 0.0169 10. (1.97522) BD ( 1) C 1- C 6 ( 50.97%) 0.7140* C 1 s( 35.48%)p 1.82( 64.48%)d 0.00( 0.04%) 0.0000 0.5956 0.0071 -0.0008 0.0039 -0.0007 -0.3801 0.0206 -0.7070 -0.0044 -0.0004 0.0001 0.0121 -0.0067 0.0143 ( 49.03%) 0.7002* C 6 s( 34.73%)p 1.88( 65.21%)d 0.00( 0.06%) 0.0000 0.5893 -0.0061 0.0022 0.0049 -0.0003 0.4310 0.0279 0.6823 -0.0016 0.0002 0.0002 0.0159 -0.0101 0.0169 11. (1.63657) BD ( 2) C 1- C 6 ( 45.73%) 0.6763* C 1 s( 0.01%)p99.99( 99.95%)d 3.83( 0.04%) 0.0000 0.0071 0.0074 0.0001 0.9994 -0.0152 0.0186 -0.0060 0.0014 0.0010 -0.0162 -0.0117 0.0000 0.0003 -0.0005 ( 54.27%) 0.7367* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0015 0.0030 0.0007 0.9997 -0.0095 0.0019 -0.0009 -0.0069 -0.0017 -0.0020 0.0199 0.0000 0.0005 -0.0005 12. (1.99201) BD ( 1) C 1- N 12 ( 40.44%) 0.6359* C 1 s( 28.85%)p 2.46( 71.07%)d 0.00( 0.08%) 0.0000 0.5368 -0.0210 0.0020 -0.0192 -0.0075 0.8422 0.0302 0.0000 0.0000 -0.0009 0.0001 0.0000 -0.0251 -0.0112 ( 59.56%) 0.7717* N 12 s( 36.26%)p 1.75( 63.64%)d 0.00( 0.10%) 0.0000 0.6022 0.0003 0.0030 0.0212 -0.0028 -0.7974 -0.0091 0.0000 0.0000 -0.0123 0.0000 0.0000 -0.0288 -0.0075 13. (1.97886) BD ( 1) C 2- C 3 ( 50.37%) 0.7097* C 2 s( 36.26%)p 1.76( 63.68%)d 0.00( 0.06%) 0.0000 0.6021 -0.0113 -0.0002 -0.0002 -0.0002 -0.7970 -0.0167 0.0162 0.0313 -0.0001 -0.0001 0.0027 -0.0226 -0.0065 ( 49.63%) 0.7045* C 3 s( 35.41%)p 1.82( 64.54%)d 0.00( 0.06%) 0.0000 0.5950 -0.0094 0.0003 -0.0010 -0.0001 0.8023 0.0171 0.0194 0.0324 0.0001 0.0000 -0.0017 -0.0227 -0.0076 14. (1.70689) BD ( 2) C 2- C 3 ( 53.09%) 0.7286* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0006 0.0019 0.0004 0.9997 -0.0101 0.0002 -0.0014 0.0020 0.0002 -0.0163 -0.0119 0.0002 0.0005 -0.0002 ( 46.91%) 0.6849* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0002 0.0009 0.0002 0.9997 -0.0116 0.0014 -0.0006 -0.0003 0.0002 0.0203 -0.0095 0.0000 0.0001 -0.0001 15. (1.98181) BD ( 1) C 2- H 11 ( 61.90%) 0.7868* C 2 s( 28.93%)p 2.45( 71.00%)d 0.00( 0.06%) 0.0000 0.5377 0.0140 -0.0017 -0.0019 -0.0014 0.4211 -0.0152 0.7297 -0.0060 0.0002 0.0000 0.0180 -0.0085 0.0159 ( 38.10%) 0.6173* H 11 s(100.00%) 1.0000 0.0017 16. (1.98064) BD ( 1) C 3- C 4 ( 50.23%) 0.7087* C 3 s( 35.68%)p 1.80( 64.27%)d 0.00( 0.06%) 0.0000 0.5973 -0.0078 0.0009 0.0005 0.0000 -0.4260 -0.0361 -0.6781 0.0025 0.0000 -0.0001 0.0146 -0.0084 0.0164 ( 49.77%) 0.7055* C 4 s( 35.15%)p 1.84( 64.79%)d 0.00( 0.06%) 0.0000 0.5928 -0.0087 0.0002 -0.0002 -0.0001 0.3845 -0.0186 0.7062 0.0325 0.0000 0.0000 0.0167 -0.0107 0.0141 17. (1.98285) BD ( 1) C 3- H 10 ( 62.21%) 0.7887* C 3 s( 28.86%)p 2.46( 71.08%)d 0.00( 0.06%) 0.0000 0.5370 0.0140 -0.0010 0.0009 -0.0002 -0.4154 0.0073 0.7334 -0.0153 -0.0001 0.0001 -0.0177 -0.0071 0.0169 ( 37.79%) 0.6148* H 10 s(100.00%) 1.0000 0.0015 18. (1.98064) BD ( 1) C 4- C 5 ( 49.77%) 0.7055* C 4 s( 35.15%)p 1.84( 64.79%)d 0.00( 0.06%) 0.0000 0.5928 -0.0087 0.0002 -0.0006 -0.0001 0.3845 -0.0186 -0.7062 -0.0325 0.0000 0.0000 -0.0167 -0.0107 0.0141 ( 50.23%) 0.7087* C 5 s( 35.68%)p 1.80( 64.27%)d 0.00( 0.06%) 0.0000 0.5973 -0.0078 0.0009 0.0003 0.0000 -0.4260 -0.0361 0.6781 -0.0025 0.0000 0.0001 -0.0146 -0.0084 0.0164 19. (1.67727) BD ( 2) C 4- C 5 ( 52.44%) 0.7241* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0001 0.0003 0.0001 0.9997 -0.0150 0.0010 -0.0001 -0.0003 -0.0001 0.0186 -0.0087 0.0000 0.0000 -0.0001 ( 47.56%) 0.6897* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0003 0.0004 0.0002 0.9997 -0.0114 0.0004 -0.0001 0.0001 -0.0001 -0.0009 0.0216 0.0000 0.0001 -0.0001 20. (1.98335) BD ( 1) C 4- H 9 ( 62.20%) 0.7886* C 4 s( 29.64%)p 2.37( 70.30%)d 0.00( 0.06%) 0.0000 0.5442 0.0139 -0.0004 0.0008 -0.0001 -0.8383 0.0144 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0230 -0.0101 ( 37.80%) 0.6148* H 9 s(100.00%) 1.0000 0.0014 21. (1.97886) BD ( 1) C 5- C 6 ( 49.63%) 0.7045* C 5 s( 35.41%)p 1.82( 64.54%)d 0.00( 0.06%) 0.0000 0.5950 -0.0094 0.0003 -0.0001 -0.0001 0.8023 0.0171 -0.0194 -0.0324 0.0001 0.0000 0.0017 -0.0227 -0.0076 ( 50.37%) 0.7097* C 6 s( 36.26%)p 1.76( 63.68%)d 0.00( 0.06%) 0.0000 0.6021 -0.0113 -0.0002 0.0023 -0.0002 -0.7970 -0.0167 -0.0162 -0.0313 -0.0001 0.0001 -0.0027 -0.0226 -0.0065 22. (1.98285) BD ( 1) C 5- H 8 ( 62.21%) 0.7887* C 5 s( 28.86%)p 2.46( 71.08%)d 0.00( 0.06%) 0.0000 0.5370 0.0140 -0.0010 0.0004 -0.0002 -0.4154 0.0073 -0.7334 0.0153 -0.0001 -0.0001 0.0177 -0.0071 0.0169 ( 37.79%) 0.6148* H 8 s(100.00%) 1.0000 0.0015 23. (1.98179) BD ( 1) C 6- H 7 ( 61.90%) 0.7867* C 6 s( 28.94%)p 2.45( 71.00%)d 0.00( 0.06%) 0.0000 0.5377 0.0140 -0.0017 -0.0051 -0.0014 0.4211 -0.0152 -0.7297 0.0060 0.0001 -0.0001 -0.0180 -0.0086 0.0159 ( 38.10%) 0.6173* H 7 s(100.00%) 1.0000 0.0017 24. (1.98852) BD ( 1) N 12- H 13 ( 70.25%) 0.8381* N 12 s( 25.23%)p 2.96( 74.65%)d 0.00( 0.12%) 0.0000 0.5023 -0.0016 -0.0016 0.3114 -0.0031 0.3869 0.0272 -0.7064 -0.0090 0.0129 -0.0278 -0.0094 0.0013 0.0144 ( 29.75%) 0.5455* H 13 s(100.00%) 1.0000 -0.0027 25. (1.98852) BD ( 1) N 12- H 14 ( 70.25%) 0.8381* N 12 s( 25.23%)p 2.96( 74.65%)d 0.00( 0.12%) 0.0000 0.5023 -0.0016 -0.0016 0.3114 -0.0031 0.3869 0.0272 0.7064 0.0090 0.0129 0.0278 0.0094 0.0013 0.0144 ( 29.75%) 0.5455* H 14 s(100.00%) 1.0000 -0.0027 ---------------- non-Lewis ---------------------------------------------------- 26. (0.02250) BD*( 1) C 1- C 2 ( 49.03%) 0.7002* C 1 s( 35.48%)p 1.82( 64.48%)d 0.00( 0.04%) 0.0000 -0.5956 -0.0071 0.0008 -0.0019 0.0007 0.3801 -0.0206 -0.7070 -0.0044 0.0004 0.0001 0.0121 0.0067 -0.0143 ( 50.97%) -0.7140* C 2 s( 34.73%)p 1.88( 65.21%)d 0.00( 0.06%) 0.0000 -0.5893 0.0061 -0.0022 -0.0010 0.0002 -0.4310 -0.0279 0.6823 -0.0016 -0.0002 0.0002 0.0159 0.0101 -0.0169 27. (0.02251) BD*( 1) C 1- C 6 ( 49.03%) 0.7002* C 1 s( 35.48%)p 1.82( 64.48%)d 0.00( 0.04%) 0.0000 -0.5956 -0.0071 0.0008 -0.0039 0.0007 0.3801 -0.0206 0.7070 0.0044 0.0004 -0.0001 -0.0121 0.0067 -0.0143 ( 50.97%) -0.7140* C 6 s( 34.73%)p 1.88( 65.21%)d 0.00( 0.06%) 0.0000 -0.5893 0.0061 -0.0022 -0.0049 0.0003 -0.4310 -0.0279 -0.6823 0.0016 -0.0002 -0.0002 -0.0159 0.0101 -0.0169 28. (0.39720) BD*( 2) C 1- C 6 ( 54.27%) 0.7367* C 1 s( 0.01%)p99.99( 99.95%)d 3.83( 0.04%) 0.0000 0.0071 0.0074 0.0001 0.9994 -0.0152 0.0186 -0.0060 0.0014 0.0010 -0.0162 -0.0117 0.0000 0.0003 -0.0005 ( 45.73%) -0.6763* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0015 0.0030 0.0007 0.9997 -0.0095 0.0019 -0.0009 -0.0069 -0.0017 -0.0020 0.0199 0.0000 0.0005 -0.0005 29. (0.01728) BD*( 1) C 1- N 12 ( 59.56%) 0.7717* C 1 s( 28.85%)p 2.46( 71.07%)d 0.00( 0.08%) 0.0000 0.5368 -0.0210 0.0020 -0.0192 -0.0075 0.8422 0.0302 0.0000 0.0000 -0.0009 0.0001 0.0000 -0.0251 -0.0112 ( 40.44%) -0.6359* N 12 s( 36.26%)p 1.75( 63.64%)d 0.00( 0.10%) 0.0000 0.6022 0.0003 0.0030 0.0212 -0.0028 -0.7974 -0.0091 0.0000 0.0000 -0.0123 0.0000 0.0000 -0.0288 -0.0075 30. (0.01316) BD*( 1) C 2- C 3 ( 49.63%) 0.7045* C 2 s( 36.26%)p 1.76( 63.68%)d 0.00( 0.06%) 0.0000 0.6021 -0.0113 -0.0002 -0.0002 -0.0002 -0.7970 -0.0167 0.0162 0.0313 -0.0001 -0.0001 0.0027 -0.0226 -0.0065 ( 50.37%) -0.7097* C 3 s( 35.41%)p 1.82( 64.54%)d 0.00( 0.06%) 0.0000 0.5950 -0.0094 0.0003 -0.0010 -0.0001 0.8023 0.0171 0.0194 0.0324 0.0001 0.0000 -0.0017 -0.0227 -0.0076 31. (0.34870) BD*( 2) C 2- C 3 ( 46.91%) 0.6849* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0006 0.0019 0.0004 0.9997 -0.0101 0.0002 -0.0014 0.0020 0.0002 -0.0163 -0.0119 0.0002 0.0005 -0.0002 ( 53.09%) -0.7286* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0002 0.0009 0.0002 0.9997 -0.0116 0.0014 -0.0006 -0.0003 0.0002 0.0203 -0.0095 0.0000 0.0001 -0.0001 32. (0.01226) BD*( 1) C 2- H 11 ( 38.10%) 0.6173* C 2 s( 28.93%)p 2.45( 71.00%)d 0.00( 0.06%) 0.0000 -0.5377 -0.0140 0.0017 0.0019 0.0014 -0.4211 0.0152 -0.7297 0.0060 -0.0002 0.0000 -0.0180 0.0085 -0.0159 ( 61.90%) -0.7868* H 11 s(100.00%) -1.0000 -0.0017 33. (0.01489) BD*( 1) C 3- C 4 ( 49.77%) 0.7055* C 3 s( 35.68%)p 1.80( 64.27%)d 0.00( 0.06%) 0.0000 0.5973 -0.0078 0.0009 0.0005 0.0000 -0.4260 -0.0361 -0.6781 0.0025 0.0000 -0.0001 0.0146 -0.0084 0.0164 ( 50.23%) -0.7087* C 4 s( 35.15%)p 1.84( 64.79%)d 0.00( 0.06%) 0.0000 0.5928 -0.0087 0.0002 -0.0002 -0.0001 0.3845 -0.0186 0.7062 0.0325 0.0000 0.0000 0.0167 -0.0107 0.0141 34. (0.01175) BD*( 1) C 3- H 10 ( 37.79%) 0.6148* C 3 s( 28.86%)p 2.46( 71.08%)d 0.00( 0.06%) 0.0000 -0.5370 -0.0140 0.0010 -0.0009 0.0002 0.4154 -0.0073 -0.7334 0.0153 0.0001 -0.0001 0.0177 0.0071 -0.0169 ( 62.21%) -0.7887* H 10 s(100.00%) -1.0000 -0.0015 35. (0.01489) BD*( 1) C 4- C 5 ( 50.23%) 0.7087* C 4 s( 35.15%)p 1.84( 64.79%)d 0.00( 0.06%) 0.0000 -0.5928 0.0087 -0.0002 0.0006 0.0001 -0.3845 0.0186 0.7062 0.0325 0.0000 0.0000 0.0167 0.0107 -0.0141 ( 49.77%) -0.7055* C 5 s( 35.68%)p 1.80( 64.27%)d 0.00( 0.06%) 0.0000 -0.5973 0.0078 -0.0009 -0.0003 0.0000 0.4260 0.0361 -0.6781 0.0025 0.0000 -0.0001 0.0146 0.0084 -0.0164 36. (0.35860) BD*( 2) C 4- C 5 ( 47.56%) 0.6897* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0001 -0.0003 -0.0001 -0.9997 0.0150 -0.0010 0.0001 0.0003 0.0001 -0.0186 0.0087 0.0000 0.0000 0.0001 ( 52.44%) -0.7241* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0003 -0.0004 -0.0002 -0.9997 0.0114 -0.0004 0.0001 -0.0001 0.0001 0.0009 -0.0216 0.0000 -0.0001 0.0001 37. (0.01197) BD*( 1) C 4- H 9 ( 37.80%) 0.6148* C 4 s( 29.64%)p 2.37( 70.30%)d 0.00( 0.06%) 0.0000 -0.5442 -0.0139 0.0004 -0.0008 0.0001 0.8383 -0.0144 0.0000 0.0000 0.0001 0.0000 0.0000 0.0230 0.0101 ( 62.20%) -0.7886* H 9 s(100.00%) -1.0000 -0.0014 38. (0.01316) BD*( 1) C 5- C 6 ( 50.37%) 0.7097* C 5 s( 35.41%)p 1.82( 64.54%)d 0.00( 0.06%) 0.0000 -0.5950 0.0094 -0.0003 0.0001 0.0001 -0.8023 -0.0171 0.0194 0.0324 -0.0001 0.0000 -0.0017 0.0227 0.0076 ( 49.63%) -0.7045* C 6 s( 36.26%)p 1.76( 63.68%)d 0.00( 0.06%) 0.0000 -0.6021 0.0113 0.0002 -0.0023 0.0002 0.7970 0.0167 0.0162 0.0313 0.0001 -0.0001 0.0027 0.0226 0.0065 39. (0.01175) BD*( 1) C 5- H 8 ( 37.79%) 0.6148* C 5 s( 28.86%)p 2.46( 71.08%)d 0.00( 0.06%) 0.0000 -0.5370 -0.0140 0.0010 -0.0004 0.0002 0.4154 -0.0073 0.7334 -0.0153 0.0001 0.0001 -0.0177 0.0071 -0.0169 ( 62.21%) -0.7887* H 8 s(100.00%) -1.0000 -0.0015 40. (0.01226) BD*( 1) C 6- H 7 ( 38.10%) 0.6173* C 6 s( 28.94%)p 2.45( 71.00%)d 0.00( 0.06%) 0.0000 -0.5377 -0.0140 0.0017 0.0051 0.0014 -0.4211 0.0152 0.7297 -0.0060 -0.0001 0.0001 0.0180 0.0086 -0.0159 ( 61.90%) -0.7867* H 7 s(100.00%) -1.0000 -0.0017 41. (0.00701) BD*( 1) N 12- H 13 ( 29.75%) 0.5455* N 12 s( 25.23%)p 2.96( 74.65%)d 0.00( 0.12%) 0.0000 -0.5023 0.0016 0.0016 -0.3114 0.0031 -0.3869 -0.0272 0.7064 0.0090 -0.0129 0.0278 0.0094 -0.0013 -0.0144 ( 70.25%) -0.8381* H 13 s(100.00%) -1.0000 0.0027 42. (0.00701) BD*( 1) N 12- H 14 ( 29.75%) 0.5455* N 12 s( 25.23%)p 2.96( 74.65%)d 0.00( 0.12%) 0.0000 -0.5023 0.0016 0.0016 -0.3114 0.0031 -0.3869 -0.0272 -0.7064 -0.0090 -0.0129 -0.0278 -0.0094 -0.0013 -0.0144 ( 70.25%) -0.8381* H 14 s(100.00%) -1.0000 0.0027 43. (0.00405) RY ( 1) C 1 s( 0.00%)p 1.00( 93.39%)d 0.07( 6.60%) 0.0000 -0.0011 0.0036 -0.0006 0.0013 -0.0026 0.0000 0.0279 0.0016 -0.9660 0.0082 0.0013 -0.2567 0.0044 0.0063 44. (0.00398) RY ( 2) C 1 s( 2.49%)p35.77( 89.02%)d 3.41( 8.49%) 0.0000 -0.0374 0.1526 -0.0146 0.0054 -0.0999 0.0007 0.9377 0.0000 0.0290 0.1252 0.0079 0.0080 0.1520 0.2146 45. (0.00197) RY ( 3) C 1 s( 4.71%)p 1.30( 6.14%)d18.91( 89.14%) 0.0000 -0.0036 0.2152 0.0288 -0.0212 -0.2400 0.0029 0.0580 -0.0001 -0.0036 -0.9394 -0.0892 -0.0043 0.0263 0.0171 46. (0.00088) RY ( 4) C 1 s( 17.09%)p 3.86( 66.01%)d 0.99( 16.91%) 0.0000 0.0102 0.3718 0.1803 0.0055 0.8099 0.0231 -0.0600 -0.0002 0.0017 -0.0938 -0.1477 -0.0090 0.2641 0.2620 47. (0.00073) RY ( 5) C 1 s( 0.94%)p 0.91( 0.86%)d99.99( 98.20%) 0.0000 0.0019 0.0909 0.0339 0.0105 0.0880 0.0045 -0.0188 0.0015 -0.0182 -0.0934 0.9818 0.0706 0.0479 0.0451 48. (0.00027) RY ( 6) C 1 s( 0.00%)p 1.00( 6.60%)d14.16( 93.40%) 0.0000 0.0001 0.0056 0.0011 0.0005 -0.0022 0.0002 -0.0020 -0.0181 0.2562 -0.0017 0.0733 -0.9637 0.0020 0.0016 49. (0.00015) RY ( 7) C 1 s( 66.43%)p 0.35( 23.25%)d 0.16( 10.32%) 0.0000 0.0133 0.8139 -0.0402 -0.0100 -0.4141 0.0220 -0.2458 0.0001 -0.0008 0.2830 -0.0237 0.0040 0.1462 0.0347 50. (0.00008) RY ( 8) C 1 s( 39.46%)p 0.32( 12.75%)d 1.21( 47.79%) 51. (0.00004) RY ( 9) C 1 s( 67.86%)p 0.03( 1.91%)d 0.45( 30.23%) 52. (0.00000) RY (10) C 1 s( 1.19%)p 0.09( 0.10%)d82.94( 98.71%) 53. (0.00422) RY ( 1) C 2 s( 0.17%)p99.99( 93.37%)d37.80( 6.46%) 0.0000 0.0102 0.0396 -0.0061 -0.0011 -0.0268 -0.0112 -0.6077 -0.0283 -0.7502 -0.0049 -0.0012 0.2263 0.0322 0.1112 54. (0.00233) RY ( 2) C 2 s( 0.28%)p99.99( 97.70%)d 7.30( 2.02%) 0.0000 -0.0113 0.0452 0.0245 -0.0014 -0.0239 0.0284 -0.7749 -0.0186 0.6122 0.0155 -0.0137 -0.1069 0.0464 0.0788 55. (0.00069) RY ( 3) C 2 s( 0.01%)p99.99( 87.34%)d99.99( 12.65%) 0.0000 0.0007 -0.0044 0.0103 0.0040 0.9338 0.0008 -0.0356 0.0002 -0.0047 -0.3535 0.0285 -0.0175 -0.0020 0.0212 56. (0.00051) RY ( 4) C 2 s( 1.14%)p 8.79( 10.02%)d77.92( 88.84%) 0.0000 0.0007 0.0999 0.0377 0.0099 0.3159 -0.0020 0.0087 -0.0007 -0.0172 0.7927 -0.5098 0.0004 0.0018 0.0014 57. (0.00017) RY ( 5) C 2 s( 91.00%)p 0.01( 0.92%)d 0.09( 8.08%) 0.0000 0.0050 0.9256 0.2307 -0.0027 -0.0326 -0.0188 0.0848 -0.0073 -0.0225 -0.0798 0.0573 -0.1172 0.1707 0.1681 58. (0.00007) RY ( 6) C 2 s( 10.30%)p 0.17( 1.71%)d 8.54( 87.99%) 59. (0.00003) RY ( 7) C 2 s( 87.90%)p 0.00( 0.33%)d 0.13( 11.77%) 60. (0.00002) RY ( 8) C 2 s( 6.25%)p 0.41( 2.54%)d14.59( 91.21%) 61. (0.00001) RY ( 9) C 2 s( 0.41%)p15.17( 6.17%)d99.99( 93.42%) 62. (0.00000) RY (10) C 2 s( 2.61%)p 0.02( 0.05%)d37.33( 97.34%) 63. (0.00472) RY ( 1) C 3 s( 0.20%)p99.99( 93.02%)d34.48( 6.78%) 0.0000 -0.0127 0.0376 0.0198 -0.0005 0.0046 -0.0184 -0.4316 0.0284 0.8619 0.0030 0.0011 0.2226 -0.0441 -0.1275 64. (0.00255) RY ( 2) C 3 s( 0.20%)p99.99( 98.97%)d 4.13( 0.83%) 0.0000 -0.0005 0.0446 0.0030 -0.0006 0.0023 0.0357 -0.8850 0.0201 -0.4526 0.0065 0.0033 -0.0238 -0.0360 -0.0797 65. (0.00084) RY ( 3) C 3 s( 0.06%)p 6.85( 0.41%)d99.99( 99.53%) 0.0000 0.0001 0.0246 0.0005 -0.0127 0.0624 0.0000 0.0089 -0.0007 0.0008 0.8805 0.4690 -0.0028 0.0015 0.0036 66. (0.00038) RY ( 4) C 3 s( 0.00%)p 1.00( 91.32%)d 0.10( 8.68%) 0.0000 -0.0004 -0.0018 0.0051 -0.0067 -0.9556 -0.0003 -0.0030 -0.0002 0.0042 -0.0827 0.2824 -0.0086 -0.0095 -0.0072 67. (0.00016) RY ( 5) C 3 s( 92.23%)p 0.00( 0.10%)d 0.08( 7.67%) 0.0000 0.0043 0.9460 0.1655 -0.0008 -0.0082 0.0151 0.0225 -0.0147 -0.0005 -0.0179 -0.0175 0.0251 0.1938 0.1947 68. (0.00011) RY ( 6) C 3 s( 5.53%)p 0.17( 0.96%)d16.91( 93.52%) 0.0000 0.0019 0.2338 0.0251 -0.0003 0.0076 -0.0202 0.0859 -0.0166 0.0378 0.0039 -0.0186 -0.5129 -0.3750 -0.7288 69. (0.00003) RY ( 7) C 3 s( 98.78%)p 0.00( 0.02%)d 0.01( 1.19%) 70. (0.00000) RY ( 8) C 3 s( 1.11%)p 4.71( 5.25%)d84.06( 93.64%) 71. (0.00000) RY ( 9) C 3 s( 0.06%)p99.99( 7.67%)d99.99( 92.26%) 72. (0.00000) RY (10) C 3 s( 1.88%)p 1.30( 2.44%)d50.95( 95.68%) 73. (0.00444) RY ( 1) C 4 s( 0.12%)p99.99( 92.74%)d60.82( 7.14%) 0.0000 -0.0122 0.0273 0.0167 0.0000 0.0039 -0.0309 -0.9625 0.0000 0.0000 0.0006 -0.0002 0.0000 0.1568 0.2164 74. (0.00230) RY ( 2) C 4 s( 0.00%)p 1.00( 99.16%)d 0.01( 0.84%) 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0003 0.0000 0.0000 -0.0436 0.9949 -0.0001 0.0031 -0.0914 0.0000 0.0000 75. (0.00081) RY ( 3) C 4 s( 0.00%)p 1.00( 91.88%)d 0.09( 8.12%) 0.0000 0.0002 0.0031 -0.0004 0.0086 0.9585 0.0001 0.0040 0.0000 0.0008 0.2310 -0.1669 0.0002 -0.0003 -0.0005 76. (0.00055) RY ( 4) C 4 s( 0.00%)p 1.00( 2.64%)d36.89( 97.36%) 0.0000 0.0000 0.0006 -0.0001 0.0102 0.1621 0.0000 0.0005 0.0001 -0.0032 0.0392 0.9859 -0.0013 0.0000 0.0000 77. (0.00011) RY ( 5) C 4 s( 0.00%)p 1.00( 0.89%)d99.99( 99.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0277 0.0902 0.0000 0.0016 0.9955 0.0000 0.0000 78. (0.00010) RY ( 6) C 4 s( 97.12%)p 0.00( 0.05%)d 0.03( 2.83%) 79. (0.00003) RY ( 7) C 4 s( 99.84%)p 0.00( 0.00%)d 0.00( 0.15%) 80. (0.00000) RY ( 8) C 4 s( 0.71%)p10.19( 7.25%)d99.99( 92.04%) 81. (0.00000) RY ( 9) C 4 s( 0.05%)p99.99( 5.44%)d99.99( 94.51%) 82. (0.00000) RY (10) C 4 s( 2.22%)p 0.05( 0.11%)d43.99( 97.67%) 83. (0.00472) RY ( 1) C 5 s( 0.20%)p99.99( 93.02%)d34.50( 6.78%) 0.0000 -0.0127 0.0376 0.0198 -0.0001 0.0044 -0.0184 -0.4316 -0.0284 -0.8619 0.0025 -0.0009 -0.2226 -0.0441 -0.1275 84. (0.00255) RY ( 2) C 5 s( 0.20%)p99.99( 98.98%)d 4.13( 0.82%) 0.0000 -0.0005 0.0446 0.0030 0.0000 0.0016 0.0357 -0.8850 -0.0201 0.4526 0.0055 -0.0030 0.0238 -0.0360 -0.0797 85. (0.00084) RY ( 3) C 5 s( 0.06%)p 9.74( 0.54%)d99.99( 99.41%) 0.0000 0.0000 0.0234 0.0011 0.0109 -0.0720 0.0000 0.0073 0.0007 -0.0013 0.8603 -0.5040 0.0034 0.0003 0.0027 86. (0.00038) RY ( 4) C 5 s( 0.01%)p 1.00( 91.14%)d 0.10( 8.85%) 0.0000 0.0004 0.0071 -0.0044 0.0064 0.9546 0.0003 0.0034 -0.0001 0.0041 0.2054 0.2147 -0.0076 0.0095 0.0074 87. (0.00016) RY ( 5) C 5 s( 92.23%)p 0.00( 0.11%)d 0.08( 7.66%) 0.0000 0.0043 0.9460 0.1656 -0.0009 -0.0100 0.0151 0.0225 0.0147 0.0005 -0.0177 0.0168 -0.0250 0.1937 0.1946 88. (0.00011) RY ( 6) C 5 s( 5.53%)p 0.17( 0.95%)d16.92( 93.52%) 0.0000 0.0019 0.2337 0.0251 -0.0004 0.0067 -0.0202 0.0859 0.0166 -0.0379 0.0044 0.0181 0.5129 -0.3750 -0.7288 89. (0.00003) RY ( 7) C 5 s( 98.78%)p 0.00( 0.02%)d 0.01( 1.19%) 90. (0.00000) RY ( 8) C 5 s( 1.11%)p 4.73( 5.27%)d84.05( 93.62%) 91. (0.00000) RY ( 9) C 5 s( 0.06%)p99.99( 7.70%)d99.99( 92.24%) 92. (0.00000) RY (10) C 5 s( 1.88%)p 1.30( 2.44%)d50.95( 95.68%) 93. (0.00422) RY ( 1) C 6 s( 0.17%)p99.99( 93.36%)d38.22( 6.47%) 0.0000 0.0102 0.0394 -0.0062 0.0006 -0.0292 -0.0112 -0.6077 0.0283 0.7500 -0.0081 -0.0009 -0.2262 0.0322 0.1112 94. (0.00233) RY ( 2) C 6 s( 0.27%)p99.99( 97.72%)d 7.34( 2.01%) 0.0000 -0.0113 0.0449 0.0244 -0.0022 -0.0218 0.0284 -0.7750 0.0186 -0.6123 0.0114 0.0117 0.1070 0.0464 0.0789 95. (0.00068) RY ( 3) C 6 s( 0.18%)p99.99( 95.40%)d24.46( 4.42%) 0.0000 0.0009 0.0351 0.0240 0.0052 0.9762 -0.0001 -0.0292 0.0001 0.0149 0.0455 0.2040 0.0134 -0.0024 0.0180 96. (0.00053) RY ( 4) C 6 s( 0.80%)p 2.55( 2.03%)d99.99( 97.17%) 0.0000 0.0004 0.0854 0.0257 -0.0090 -0.1407 -0.0018 0.0170 0.0010 0.0125 0.8691 0.4649 -0.0105 0.0007 -0.0116 97. (0.00017) RY ( 5) C 6 s( 91.17%)p 0.01( 0.89%)d 0.09( 7.94%) 0.0000 0.0050 0.9264 0.2313 -0.0021 -0.0269 -0.0188 0.0850 0.0073 0.0227 -0.0731 -0.0517 0.1174 0.1708 0.1686 98. (0.00007) RY ( 6) C 6 s( 10.31%)p 0.17( 1.71%)d 8.54( 87.98%) 99. (0.00003) RY ( 7) C 6 s( 87.96%)p 0.00( 0.33%)d 0.13( 11.70%) 100. (0.00002) RY ( 8) C 6 s( 6.19%)p 0.40( 2.49%)d14.75( 91.32%) 101. (0.00001) RY ( 9) C 6 s( 0.41%)p15.19( 6.17%)d99.99( 93.42%) 102. (0.00000) RY (10) C 6 s( 2.61%)p 0.02( 0.05%)d37.32( 97.34%) 103. (0.00089) RY ( 1) H 7 s(100.00%) -0.0017 1.0000 104. (0.00072) RY ( 1) H 8 s(100.00%) -0.0015 1.0000 105. (0.00066) RY ( 1) H 9 s(100.00%) -0.0014 1.0000 106. (0.00072) RY ( 1) H 10 s(100.00%) -0.0015 1.0000 107. (0.00089) RY ( 1) H 11 s(100.00%) -0.0017 1.0000 108. (0.00215) RY ( 1) N 12 s( 2.75%)p31.74( 87.22%)d 3.65( 10.04%) 0.0000 0.0004 0.1653 -0.0119 0.0289 0.9249 0.0038 -0.1261 0.0000 0.0000 -0.3166 0.0000 0.0000 0.0110 -0.0029 109. (0.00178) RY ( 2) N 12 s( 0.00%)p 1.00( 90.58%)d 0.10( 9.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0076 0.9517 0.0000 -0.0096 -0.3067 0.0000 0.0000 110. (0.00011) RY ( 3) N 12 s( 24.72%)p 2.96( 73.11%)d 0.09( 2.17%) 0.0000 -0.0165 0.4672 -0.1692 -0.0146 0.0707 -0.0272 0.8516 0.0000 0.0000 0.1188 0.0000 0.0000 0.0698 -0.0519 111. (0.00001) RY ( 4) N 12 s( 0.00%)p 1.00( 4.45%)d21.46( 95.55%) 112. (0.00001) RY ( 5) N 12 s( 1.84%)p 0.14( 0.26%)d53.07( 97.89%) 113. (0.00001) RY ( 6) N 12 s( 57.62%)p 0.29( 16.47%)d 0.45( 25.91%) 114. (0.00001) RY ( 7) N 12 s( 0.00%)p 1.00( 5.14%)d18.47( 94.86%) 115. (0.00000) RY ( 8) N 12 s( 14.02%)p 0.93( 13.02%)d 5.20( 72.96%) 116. (0.00000) RY ( 9) N 12 s( 34.18%)p 0.21( 7.02%)d 1.72( 58.80%) 117. (0.00000) RY (10) N 12 s( 65.01%)p 0.05( 3.04%)d 0.49( 31.96%) 118. (0.00118) RY ( 1) H 13 s(100.00%) 0.0027 1.0000 119. (0.00118) RY ( 1) H 14 s(100.00%) 0.0027 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 8. LP ( 1) N 12 -- -- 90.0 165.1 -- -- -- -- 9. BD ( 1) C 1- C 2 30.6 269.9 27.9 270.1 2.8 148.1 89.7 1.3 10. BD ( 1) C 1- C 6 149.4 269.9 152.1 270.4 2.8 31.9 89.3 1.3 11. BD ( 2) C 1- C 6 149.4 269.9 90.6 181.2 88.8 88.8 180.0 89.0 13. BD ( 1) C 2- C 3 90.2 270.0 88.8 270.0 1.4 88.3 90.1 1.5 14. BD ( 2) C 2- C 3 90.2 270.0 90.2 359.3 89.3 90.2 0.8 89.2 16. BD ( 1) C 3- C 4 149.5 270.1 147.7 270.1 1.8 28.6 90.0 1.9 18. BD ( 1) C 4- C 5 149.5 90.1 151.4 90.1 1.9 32.3 270.1 1.8 19. BD ( 2) C 4- C 5 149.5 90.1 90.4 0.6 89.4 89.3 359.9 89.3 21. BD ( 1) C 5- C 6 90.2 90.0 91.7 90.0 1.5 91.2 270.1 1.4 24. BD ( 1) N 12- H 13 145.6 48.9 144.7 50.2 1.1 -- -- -- 25. BD ( 1) N 12- H 14 34.4 48.9 35.3 50.2 1.1 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 8. LP ( 1) N 12 28. BD*( 2) C 1- C 6 36.34 0.41 0.109 8. LP ( 1) N 12 45. RY ( 3) C 1 2.06 2.22 0.060 9. BD ( 1) C 1- C 2 27. BD*( 1) C 1- C 6 2.66 1.30 0.052 9. BD ( 1) C 1- C 2 29. BD*( 1) C 1- N 12 0.80 1.17 0.027 9. BD ( 1) C 1- C 2 30. BD*( 1) C 2- C 3 2.06 1.32 0.047 9. BD ( 1) C 1- C 2 32. BD*( 1) C 2- H 11 1.17 1.21 0.034 9. BD ( 1) C 1- C 2 34. BD*( 1) C 3- H 10 1.98 1.22 0.044 9. BD ( 1) C 1- C 2 40. BD*( 1) C 6- H 7 2.10 1.21 0.045 9. BD ( 1) C 1- C 2 41. BD*( 1) N 12- H 13 1.74 1.21 0.041 9. BD ( 1) C 1- C 2 63. RY ( 1) C 3 1.28 1.97 0.045 9. BD ( 1) C 1- C 2 64. RY ( 2) C 3 0.97 1.42 0.033 9. BD ( 1) C 1- C 2 93. RY ( 1) C 6 0.94 1.95 0.038 9. BD ( 1) C 1- C 2 109. RY ( 2) N 12 0.74 1.87 0.033 10. BD ( 1) C 1- C 6 26. BD*( 1) C 1- C 2 2.66 1.30 0.052 10. BD ( 1) C 1- C 6 29. BD*( 1) C 1- N 12 0.80 1.17 0.027 10. BD ( 1) C 1- C 6 32. BD*( 1) C 2- H 11 2.10 1.21 0.045 10. BD ( 1) C 1- C 6 38. BD*( 1) C 5- C 6 2.06 1.32 0.047 10. BD ( 1) C 1- C 6 39. BD*( 1) C 5- H 8 1.98 1.22 0.044 10. BD ( 1) C 1- C 6 40. BD*( 1) C 6- H 7 1.17 1.21 0.034 10. BD ( 1) C 1- C 6 42. BD*( 1) N 12- H 14 1.74 1.21 0.041 10. BD ( 1) C 1- C 6 53. RY ( 1) C 2 0.94 1.95 0.038 10. BD ( 1) C 1- C 6 83. RY ( 1) C 5 1.28 1.97 0.045 10. BD ( 1) C 1- C 6 84. RY ( 2) C 5 0.97 1.42 0.033 10. BD ( 1) C 1- C 6 109. RY ( 2) N 12 0.74 1.87 0.033 11. BD ( 2) C 1- C 6 31. BD*( 2) C 2- C 3 24.51 0.36 0.083 11. BD ( 2) C 1- C 6 36. BD*( 2) C 4- C 5 34.86 0.36 0.100 11. BD ( 2) C 1- C 6 42. BD*( 1) N 12- H 14 0.73 0.82 0.022 11. BD ( 2) C 1- C 6 55. RY ( 3) C 2 0.76 1.12 0.026 11. BD ( 2) C 1- C 6 56. RY ( 4) C 2 0.81 2.13 0.037 11. BD ( 2) C 1- C 6 86. RY ( 4) C 5 2.14 1.04 0.042 11. BD ( 2) C 1- C 6 108. RY ( 1) N 12 1.91 1.18 0.042 12. BD ( 1) C 1- N 12 26. BD*( 1) C 1- C 2 1.09 1.40 0.035 12. BD ( 1) C 1- N 12 27. BD*( 1) C 1- C 6 1.09 1.40 0.035 12. BD ( 1) C 1- N 12 30. BD*( 1) C 2- C 3 1.34 1.43 0.039 12. BD ( 1) C 1- N 12 38. BD*( 1) C 5- C 6 1.35 1.43 0.039 12. BD ( 1) C 1- N 12 53. RY ( 1) C 2 0.65 2.05 0.033 12. BD ( 1) C 1- N 12 93. RY ( 1) C 6 0.65 2.05 0.033 13. BD ( 1) C 2- C 3 26. BD*( 1) C 1- C 2 2.25 1.29 0.048 13. BD ( 1) C 2- C 3 29. BD*( 1) C 1- N 12 3.60 1.16 0.058 13. BD ( 1) C 2- C 3 32. BD*( 1) C 2- H 11 1.47 1.20 0.038 13. BD ( 1) C 2- C 3 33. BD*( 1) C 3- C 4 2.01 1.31 0.046 13. BD ( 1) C 2- C 3 34. BD*( 1) C 3- H 10 1.15 1.22 0.033 13. BD ( 1) C 2- C 3 37. BD*( 1) C 4- H 9 2.17 1.22 0.046 13. BD ( 1) C 2- C 3 43. RY ( 1) C 1 1.29 1.74 0.042 13. BD ( 1) C 2- C 3 44. RY ( 2) C 1 0.97 1.90 0.038 13. BD ( 1) C 2- C 3 73. RY ( 1) C 4 0.99 1.96 0.039 13. BD ( 1) C 2- C 3 74. RY ( 2) C 4 0.93 1.41 0.032 14. BD ( 2) C 2- C 3 28. BD*( 2) C 1- C 6 32.02 0.35 0.095 14. BD ( 2) C 2- C 3 36. BD*( 2) C 4- C 5 24.04 0.36 0.083 14. BD ( 2) C 2- C 3 47. RY ( 5) C 1 0.71 2.25 0.036 14. BD ( 2) C 2- C 3 75. RY ( 3) C 4 1.21 1.05 0.032 14. BD ( 2) C 2- C 3 76. RY ( 4) C 4 0.60 2.24 0.033 15. BD ( 1) C 2- H 11 26. BD*( 1) C 1- C 2 0.58 1.19 0.023 15. BD ( 1) C 2- H 11 27. BD*( 1) C 1- C 6 4.02 1.19 0.062 15. BD ( 1) C 2- H 11 29. BD*( 1) C 1- N 12 0.87 1.06 0.027 15. BD ( 1) C 2- H 11 30. BD*( 1) C 2- C 3 0.79 1.21 0.028 15. BD ( 1) C 2- H 11 33. BD*( 1) C 3- C 4 3.42 1.21 0.057 15. BD ( 1) C 2- H 11 44. RY ( 2) C 1 1.06 1.80 0.039 15. BD ( 1) C 2- H 11 63. RY ( 1) C 3 1.09 1.86 0.040 16. BD ( 1) C 3- C 4 30. BD*( 1) C 2- C 3 1.98 1.31 0.045 16. BD ( 1) C 3- C 4 32. BD*( 1) C 2- H 11 2.30 1.20 0.047 16. BD ( 1) C 3- C 4 34. BD*( 1) C 3- H 10 1.22 1.21 0.034 16. BD ( 1) C 3- C 4 35. BD*( 1) C 4- C 5 1.90 1.31 0.045 16. BD ( 1) C 3- C 4 37. BD*( 1) C 4- H 9 1.29 1.22 0.035 16. BD ( 1) C 3- C 4 39. BD*( 1) C 5- H 8 2.32 1.21 0.047 16. BD ( 1) C 3- C 4 53. RY ( 1) C 2 0.82 1.93 0.036 16. BD ( 1) C 3- C 4 54. RY ( 2) C 2 1.26 1.46 0.038 16. BD ( 1) C 3- C 4 83. RY ( 1) C 5 0.97 1.96 0.039 16. BD ( 1) C 3- C 4 84. RY ( 2) C 5 1.08 1.41 0.035 17. BD ( 1) C 3- H 10 26. BD*( 1) C 1- C 2 3.82 1.19 0.060 17. BD ( 1) C 3- H 10 30. BD*( 1) C 2- C 3 0.61 1.21 0.024 17. BD ( 1) C 3- H 10 33. BD*( 1) C 3- C 4 0.58 1.20 0.024 17. BD ( 1) C 3- H 10 35. BD*( 1) C 4- C 5 3.42 1.20 0.057 17. BD ( 1) C 3- H 10 53. RY ( 1) C 2 0.86 1.83 0.035 17. BD ( 1) C 3- H 10 73. RY ( 1) C 4 0.99 1.86 0.038 18. BD ( 1) C 4- C 5 33. BD*( 1) C 3- C 4 1.90 1.31 0.045 18. BD ( 1) C 4- C 5 34. BD*( 1) C 3- H 10 2.32 1.21 0.047 18. BD ( 1) C 4- C 5 37. BD*( 1) C 4- H 9 1.29 1.22 0.035 18. BD ( 1) C 4- C 5 38. BD*( 1) C 5- C 6 1.98 1.31 0.045 18. BD ( 1) C 4- C 5 39. BD*( 1) C 5- H 8 1.22 1.21 0.034 18. BD ( 1) C 4- C 5 40. BD*( 1) C 6- H 7 2.30 1.20 0.047 18. BD ( 1) C 4- C 5 63. RY ( 1) C 3 0.97 1.96 0.039 18. BD ( 1) C 4- C 5 64. RY ( 2) C 3 1.08 1.41 0.035 18. BD ( 1) C 4- C 5 93. RY ( 1) C 6 0.82 1.93 0.036 18. BD ( 1) C 4- C 5 94. RY ( 2) C 6 1.26 1.46 0.038 19. BD ( 2) C 4- C 5 28. BD*( 2) C 1- C 6 25.21 0.35 0.084 19. BD ( 2) C 4- C 5 31. BD*( 2) C 2- C 3 33.42 0.35 0.097 19. BD ( 2) C 4- C 5 66. RY ( 4) C 3 1.98 1.03 0.040 19. BD ( 2) C 4- C 5 95. RY ( 3) C 6 1.32 1.00 0.032 19. BD ( 2) C 4- C 5 96. RY ( 4) C 6 0.61 2.24 0.033 20. BD ( 1) C 4- H 9 30. BD*( 1) C 2- C 3 3.47 1.20 0.058 20. BD ( 1) C 4- H 9 33. BD*( 1) C 3- C 4 0.67 1.20 0.025 20. BD ( 1) C 4- H 9 35. BD*( 1) C 4- C 5 0.67 1.20 0.025 20. BD ( 1) C 4- H 9 38. BD*( 1) C 5- C 6 3.47 1.20 0.058 20. BD ( 1) C 4- H 9 63. RY ( 1) C 3 0.97 1.85 0.038 20. BD ( 1) C 4- H 9 83. RY ( 1) C 5 0.97 1.85 0.038 21. BD ( 1) C 5- C 6 27. BD*( 1) C 1- C 6 2.25 1.29 0.048 21. BD ( 1) C 5- C 6 29. BD*( 1) C 1- N 12 3.60 1.16 0.058 21. BD ( 1) C 5- C 6 35. BD*( 1) C 4- C 5 2.01 1.31 0.046 21. BD ( 1) C 5- C 6 37. BD*( 1) C 4- H 9 2.17 1.22 0.046 21. BD ( 1) C 5- C 6 39. BD*( 1) C 5- H 8 1.15 1.22 0.033 21. BD ( 1) C 5- C 6 40. BD*( 1) C 6- H 7 1.47 1.20 0.038 21. BD ( 1) C 5- C 6 43. RY ( 1) C 1 1.43 1.74 0.045 21. BD ( 1) C 5- C 6 44. RY ( 2) C 1 0.84 1.90 0.036 21. BD ( 1) C 5- C 6 73. RY ( 1) C 4 0.99 1.96 0.039 21. BD ( 1) C 5- C 6 74. RY ( 2) C 4 0.93 1.41 0.032 22. BD ( 1) C 5- H 8 27. BD*( 1) C 1- C 6 3.82 1.19 0.060 22. BD ( 1) C 5- H 8 33. BD*( 1) C 3- C 4 3.42 1.20 0.057 22. BD ( 1) C 5- H 8 35. BD*( 1) C 4- C 5 0.58 1.20 0.024 22. BD ( 1) C 5- H 8 38. BD*( 1) C 5- C 6 0.61 1.21 0.024 22. BD ( 1) C 5- H 8 73. RY ( 1) C 4 0.99 1.86 0.038 22. BD ( 1) C 5- H 8 93. RY ( 1) C 6 0.86 1.83 0.035 23. BD ( 1) C 6- H 7 26. BD*( 1) C 1- C 2 4.02 1.19 0.062 23. BD ( 1) C 6- H 7 27. BD*( 1) C 1- C 6 0.58 1.19 0.023 23. BD ( 1) C 6- H 7 29. BD*( 1) C 1- N 12 0.87 1.06 0.027 23. BD ( 1) C 6- H 7 35. BD*( 1) C 4- C 5 3.42 1.21 0.057 23. BD ( 1) C 6- H 7 38. BD*( 1) C 5- C 6 0.79 1.21 0.028 23. BD ( 1) C 6- H 7 44. RY ( 2) C 1 1.05 1.80 0.039 23. BD ( 1) C 6- H 7 83. RY ( 1) C 5 1.09 1.86 0.040 24. BD ( 1) N 12- H 13 26. BD*( 1) C 1- C 2 4.09 1.31 0.065 24. BD ( 1) N 12- H 13 28. BD*( 2) C 1- C 6 0.88 0.74 0.023 24. BD ( 1) N 12- H 13 43. RY ( 1) C 1 0.91 1.76 0.036 25. BD ( 1) N 12- H 14 27. BD*( 1) C 1- C 6 4.08 1.31 0.065 25. BD ( 1) N 12- H 14 28. BD*( 2) C 1- C 6 1.01 0.74 0.024 25. BD ( 1) N 12- H 14 43. RY ( 1) C 1 0.95 1.76 0.036 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H7N) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.58363 2. CR ( 1) C 2 2.00000 -10.53770 3. CR ( 1) C 3 2.00000 -10.54261 4. CR ( 1) C 4 2.00000 -10.53258 5. CR ( 1) C 5 2.00000 -10.54261 6. CR ( 1) C 6 2.00000 -10.53770 7. CR ( 1) N 12 2.00000 -14.75970 8. LP ( 1) N 12 1.86675 -0.33644 28(v),45(v) 9. BD ( 1) C 1- C 2 1.97521 -0.65741 27(g),40(v),30(g),34(v) 41(v),63(v),32(g),64(v) 93(v),29(g),109(v) 10. BD ( 1) C 1- C 6 1.97522 -0.65742 26(g),32(v),38(g),39(v) 42(v),83(v),40(g),84(v) 53(v),29(g),109(v) 11. BD ( 2) C 1- C 6 1.63657 -0.27606 36(v),31(v),86(v),108(v) 56(v),55(v),42(v) 12. BD ( 1) C 1- N 12 1.99201 -0.76363 38(v),30(v),27(g),26(g) 53(v),93(v) 13. BD ( 1) C 2- C 3 1.97886 -0.65001 29(v),26(g),37(v),33(g) 32(g),43(v),34(g),73(v) 44(v),74(v) 14. BD ( 2) C 2- C 3 1.70689 -0.27896 28(v),36(v),75(v),47(v) 76(v) 15. BD ( 1) C 2- H 11 1.98181 -0.54673 27(v),33(v),63(v),44(v) 29(v),30(g),26(g) 16. BD ( 1) C 3- C 4 1.98064 -0.64580 39(v),32(v),30(g),35(g) 37(g),54(v),34(g),84(v) 83(v),53(v) 17. BD ( 1) C 3- H 10 1.98285 -0.54438 26(v),35(v),73(v),53(v) 30(g),33(g) 18. BD ( 1) C 4- C 5 1.98064 -0.64580 34(v),40(v),38(g),33(g) 37(g),94(v),39(g),64(v) 63(v),93(v) 19. BD ( 2) C 4- C 5 1.67727 -0.27286 31(v),28(v),66(v),95(v) 96(v) 20. BD ( 1) C 4- H 9 1.98335 -0.54127 30(v),38(v),63(v),83(v) 33(g),35(g) 21. BD ( 1) C 5- C 6 1.97886 -0.65001 29(v),27(g),37(v),35(g) 40(g),43(v),39(g),73(v) 74(v),44(v) 22. BD ( 1) C 5- H 8 1.98285 -0.54438 27(v),33(v),73(v),93(v) 38(g),35(g) 23. BD ( 1) C 6- H 7 1.98179 -0.54673 26(v),35(v),83(v),44(v) 29(v),38(g),27(g) 24. BD ( 1) N 12- H 13 1.98852 -0.66991 26(v),43(v),28(v) 25. BD ( 1) N 12- H 14 1.98852 -0.66991 27(v),28(v),43(v) ------ non-Lewis ---------------------------------- 26. BD*( 1) C 1- C 2 0.02250 0.64089 27. BD*( 1) C 1- C 6 0.02251 0.64088 28. BD*( 2) C 1- C 6 0.39720 0.07478 29. BD*( 1) C 1- N 12 0.01728 0.51342 30. BD*( 1) C 2- C 3 0.01316 0.66314 31. BD*( 2) C 2- C 3 0.34870 0.08029 32. BD*( 1) C 2- H 11 0.01226 0.55342 33. BD*( 1) C 3- C 4 0.01489 0.66039 34. BD*( 1) C 3- H 10 0.01175 0.56747 35. BD*( 1) C 4- C 5 0.01489 0.66039 36. BD*( 2) C 4- C 5 0.35860 0.08168 37. BD*( 1) C 4- H 9 0.01197 0.57245 38. BD*( 1) C 5- C 6 0.01316 0.66314 39. BD*( 1) C 5- H 8 0.01175 0.56747 40. BD*( 1) C 6- H 7 0.01226 0.55342 41. BD*( 1) N 12- H 13 0.00701 0.54791 42. BD*( 1) N 12- H 14 0.00701 0.54791 43. RY ( 1) C 1 0.00405 1.09309 44. RY ( 2) C 1 0.00398 1.24969 45. RY ( 3) C 1 0.00197 1.88477 46. RY ( 4) C 1 0.00088 1.16363 47. RY ( 5) C 1 0.00073 1.96972 48. RY ( 6) C 1 0.00027 2.38570 49. RY ( 7) C 1 0.00015 0.99017 50. RY ( 8) C 1 0.00008 2.57919 51. RY ( 9) C 1 0.00004 3.64205 52. RY (10) C 1 0.00000 2.37950 53. RY ( 1) C 2 0.00422 1.28840 54. RY ( 2) C 2 0.00233 0.81606 55. RY ( 3) C 2 0.00069 0.83968 56. RY ( 4) C 2 0.00051 1.85103 57. RY ( 5) C 2 0.00017 1.16555 58. RY ( 6) C 2 0.00007 2.37235 59. RY ( 7) C 2 0.00003 3.97549 60. RY ( 8) C 2 0.00002 2.00103 61. RY ( 9) C 2 0.00001 2.26874 62. RY (10) C 2 0.00000 2.42919 63. RY ( 1) C 3 0.00472 1.31123 64. RY ( 2) C 3 0.00255 0.76409 65. RY ( 3) C 3 0.00084 1.99753 66. RY ( 4) C 3 0.00038 0.76096 67. RY ( 5) C 3 0.00016 1.20656 68. RY ( 6) C 3 0.00011 2.33224 69. RY ( 7) C 3 0.00003 4.19408 70. RY ( 8) C 3 0.00000 2.09478 71. RY ( 9) C 3 0.00000 1.88213 72. RY (10) C 3 0.00000 2.39699 73. RY ( 1) C 4 0.00444 1.31325 74. RY ( 2) C 4 0.00230 0.75673 75. RY ( 3) C 4 0.00081 0.76693 76. RY ( 4) C 4 0.00055 1.96527 77. RY ( 5) C 4 0.00011 2.41283 78. RY ( 6) C 4 0.00010 1.18786 79. RY ( 7) C 4 0.00003 4.13942 80. RY ( 8) C 4 0.00000 2.24501 81. RY ( 9) C 4 0.00000 1.83265 82. RY (10) C 4 0.00000 2.34516 83. RY ( 1) C 5 0.00472 1.31123 84. RY ( 2) C 5 0.00255 0.76408 85. RY ( 3) C 5 0.00084 1.99622 86. RY ( 4) C 5 0.00038 0.76279 87. RY ( 5) C 5 0.00016 1.20646 88. RY ( 6) C 5 0.00011 2.33231 89. RY ( 7) C 5 0.00003 4.19408 90. RY ( 8) C 5 0.00000 2.09420 91. RY ( 9) C 5 0.00000 1.88224 92. RY (10) C 5 0.00000 2.39699 93. RY ( 1) C 6 0.00422 1.28838 94. RY ( 2) C 6 0.00233 0.81586 95. RY ( 3) C 6 0.00068 0.72852 96. RY ( 4) C 6 0.00053 1.96305 97. RY ( 5) C 6 0.00017 1.16452 98. RY ( 6) C 6 0.00007 2.37215 99. RY ( 7) C 6 0.00003 3.97704 100. RY ( 8) C 6 0.00002 2.00010 101. RY ( 9) C 6 0.00001 2.26870 102. RY (10) C 6 0.00000 2.42922 103. RY ( 1) H 7 0.00089 0.63793 104. RY ( 1) H 8 0.00072 0.63099 105. RY ( 1) H 9 0.00066 0.63206 106. RY ( 1) H 10 0.00072 0.63099 107. RY ( 1) H 11 0.00089 0.63793 108. RY ( 1) N 12 0.00215 0.90665 109. RY ( 2) N 12 0.00178 1.20924 110. RY ( 3) N 12 0.00011 1.09999 111. RY ( 4) N 12 0.00001 2.22972 112. RY ( 5) N 12 0.00001 2.33558 113. RY ( 6) N 12 0.00001 1.78541 114. RY ( 7) N 12 0.00001 1.99978 115. RY ( 8) N 12 0.00000 1.77628 116. RY ( 9) N 12 0.00000 2.20606 117. RY (10) N 12 0.00000 3.31878 118. RY ( 1) H 13 0.00118 0.65414 119. RY ( 1) H 14 0.00118 0.65414 ------------------------------- Total Lewis 48.63860 ( 97.2772%) Valence non-Lewis 1.29689 ( 2.5938%) Rydberg non-Lewis 0.06452 ( 0.1290%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 12 1 END BOND S 1 2 D 1 6 S 1 12 D 2 3 S 2 11 S 3 4 S 3 10 D 4 5 S 4 9 S 5 6 S 5 8 S 6 7 S 12 13 S 12 14 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2227436 words of 99945162 available 41 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 41 bonding pattern(s); 5 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.43 kcal/mol for reference 3 Delocalization list threshold set to 1.34 kcal/mol for reference 4 Delocalization list threshold set to 1.43 kcal/mol for reference 5 Reference 1: rho*=1.36140, f(w)=0.97991 converged after 103 iterations Reference 2: rho*=1.36140, f(w)=0.97991 converged after 103 iterations Reference 3: rho*=1.84831, f(w)=0.98503 converged after 109 iterations Warning: reference structure has lower weight than 5 of the secondaries Reference 4: rho*=1.83833, f(w)=0.82830 converged after 25 iterations Warning: reference structure has lower weight than 4 of the secondaries Reference 5: rho*=1.84831, f(w)=0.98503 converged after 109 iterations Warning: reference structure has lower weight than 5 of the secondaries Multi-ref( 5): D(W)=0.04211, F(W)=0.01159 converged after 226 iterations 3 reference structures have low weight (<35.0% of 19.6%); discarded Multi-ref( 2): D(W)=0.04260, F(W)=0.00000 converged after 1 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.50000 1.36140 0.07969 0.97991 0.98738 0.98738 2 0.50000 1.36140 0.07969 0.97991 0.98738 0.98738 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 2 0 0 0 0 0 1 0 0 2. C 1 0 2 0 0 0 0 0 0 0 1 0 0 0 3. C 0 2 0 1 0 0 0 0 0 1 0 0 0 0 4. C 0 0 1 0 2 0 0 0 1 0 0 0 0 0 5. C 0 0 0 2 0 1 0 1 0 0 0 0 0 0 6. C 2 0 0 0 1 0 1 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 8. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 9. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 10. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 11. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 12. N 1 0 0 0 0 0 0 0 0 0 0 1 1 1 13. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 14. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 33.27 2* 33.27 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6 3 5.21 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 4 4 3.39 ( C 1- C 6), C 1- N 12, C 6, ( N 12) 5 3.39 ( C 1- C 6), C 1- N 12, ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 2, ( N 12) 6 2.80 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 6 7 2.80 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 8 2.22 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3 9 2.22 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 10 0.30 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 1 11 0.26 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 12 0.26 C 1- C 2, ( C 1- C 6), ( C 2- H 11), ( C 4- C 5), C 5- C 6, C 4 13 0.25 C 2- C 3, ( C 2- H 11), ( C 3- C 4), C 4 14 0.25 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- H 7), C 4 15 (2) 0.25 ( C 1- C 6), C 1- N 12, ( N 12- H 14), C 6 16 (2) 0.25 ( C 1- C 6), C 1- N 12, ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( N 12- H 13), C 2 17 0.24 C 1- C 2, ( C 1- N 12), ( C 2- C 3), N 12 18 0.24 C 1- C 6, ( C 1- N 12), ( C 5- C 6), N 12 19 0.24 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- N 12), ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, N 12 20 0.24 C 1- C 2, ( C 1- N 12), ( C 2- C 3), C 3- C 4, ( C 4- C 5), N 12 21 0.23 ( C 1- C 6), C 1- N 12, ( N 12- H 14), H 14 22 0.23 ( C 1- C 6), C 1- N 12, ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( N 12- H 13), H 13 23 0.23 ( C 1- C 6), C 5- C 6, ( C 5- H 8), C 1 24 0.23 ( C 1- C 6), C 3- C 4, ( C 3- H 10), ( C 4- C 5), C 5- C 6, C 1 25 0.22 ( C 1- C 2), C 1- N 12, ( N 12- H 13), C 2 26 0.22 C 1- C 2, ( C 1- C 6), ( C 1- C 6), C 1- N 12, ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( N 12- H 14), C 6 27 0.22 ( C 1- C 2), C 1- N 12, ( N 12- H 13), H 13 28 0.22 ( C 1- C 2), C 2- C 3, ( C 3- H 10), C 1 29 0.22 C 1- C 2, ( C 1- C 6), ( C 1- C 6), C 1- N 12, ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( N 12- H 14), H 14 30 0.22 C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 8), C 1 31 0.19 ( C 2- C 3), C 3- C 4, ( C 4- H 9), C 2 32 0.19 C 4- C 5, ( C 4- H 9), ( C 5- C 6), C 6 33 0.19 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- H 9), C 5- C 6, C 2 34 0.19 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- H 9), C 6 35 0.16 ( C 2- C 3), C 3- C 4, ( C 4- H 9), H 9 36 0.16 C 3- C 4, ( C 3- H 10), ( C 4- C 5), C 5 37 0.16 C 4- C 5, ( C 4- H 9), ( C 5- C 6), H 9 38 0.16 ( C 3- C 4), C 4- C 5, ( C 5- H 8), C 3 39 0.16 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- H 9), C 5- C 6, H 9 40 0.16 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- H 10), ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5 41 0.16 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- H 9), H 9 42 0.16 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 5- C 6, ( C 5- H 8), C 3 43 0.15 C 1- C 2, ( C 1- C 6), ( C 2- H 11), C 6 44 0.15 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 45 0.15 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), ( C 2- H 11), C 3- C 4, ( C 4- C 5), C 5- C 6, C 6 46 0.15 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 2 47 0.12 ( C 3- C 4), C 4- C 5, ( C 5- H 8), H 8 48 0.12 C 3- C 4, ( C 3- H 10), ( C 4- C 5), H 10 49 0.12 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 5- C 6, ( C 5- H 8), H 8 50 0.12 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- H 10), ( C 4- C 5), ( C 4- C 5), C 5- C 6, H 10 51 0.11 ( C 3- C 4), ( C 3- H 10), C 3, H 10 52 0.11 ( C 4- C 5), ( C 5- H 8), C 5, H 8 53 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 3- H 10), ( C 4- C 5), C 5- C 6, C 3, H 10 54 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 5- H 8), C 5, H 8 55 0.11 C 2- C 3, ( C 2- H 11), ( C 3- C 4), H 11 56 0.11 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 57 0.11 C 1- C 2, ( C 1- C 6), ( C 2- H 11), ( C 4- C 5), C 5- C 6, H 11 58 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- H 7), H 7 59 0.11 ( C 1- C 2), C 1- C 6, ( C 6- H 7), H 7 60 0.11 C 1- C 2, ( C 1- C 6), ( C 2- H 11), H 11 61 0.11 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 62 0.11 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), ( C 2- H 11), C 3- C 4, ( C 4- C 5), C 5- C 6, H 11 63 0.10 ( C 1- C 2), ( C 2- H 11), C 2, H 11 64 0.10 ( C 1- C 6), ( C 6- H 7), C 6, H 7 65 0.10 ( C 1- C 6), ( C 2- C 3), ( C 2- H 11), C 3- C 4, ( C 4- C 5), C 5- C 6, C 2, H 11 66 0.10 C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 6, H 7 67-114 1.63 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0144 1.4246 0.0000 0.0000 0.0000 1.4246 0.0000 0.0000 0.0000 c --- 1.3376 0.0000 0.0000 0.0000 1.3376 0.0000 0.0000 0.0000 i --- 0.0870 0.0000 0.0000 0.0000 0.0870 0.0000 0.0000 0.0000 2. C t 1.4246 0.0799 1.4735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.3376 --- 1.4019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0870 --- 0.0715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.4735 0.0322 1.4676 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4019 --- 1.4003 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0715 --- 0.0672 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4676 0.0632 1.4676 0.0000 0.0000 0.0000 0.9857 c 0.0000 0.0000 1.4003 --- 1.4003 0.0000 0.0000 0.0000 0.7453 i 0.0000 0.0000 0.0672 --- 0.0672 0.0000 0.0000 0.0000 0.2404 5. C t 0.0000 0.0000 0.0000 1.4676 0.0322 1.4735 0.0000 0.9856 0.0000 c 0.0000 0.0000 0.0000 1.4003 --- 1.4019 0.0000 0.7450 0.0000 i 0.0000 0.0000 0.0000 0.0672 --- 0.0715 0.0000 0.2406 0.0000 6. C t 1.4246 0.0000 0.0000 0.0000 1.4735 0.0799 0.9849 0.0000 0.0000 c 1.3376 0.0000 0.0000 0.0000 1.4019 --- 0.7505 0.0000 0.0000 i 0.0870 0.0000 0.0000 0.0000 0.0715 --- 0.2343 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9849 0.0071 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7505 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2343 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.9856 0.0000 0.0000 0.0068 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7450 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2406 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.9857 0.0000 0.0000 0.0000 0.0000 0.0068 c 0.0000 0.0000 0.0000 0.7453 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.2404 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.9856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7450 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.9849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. N t 1.0735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 ---- ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 1.0735 0.0000 0.0000 c 0.0000 0.0000 0.8027 0.0000 0.0000 i 0.0000 0.0000 0.2708 0.0000 0.0000 2. C t 0.0000 0.9849 0.0000 0.0000 0.0000 c 0.0000 0.7505 0.0000 0.0000 0.0000 i 0.0000 0.2343 0.0000 0.0000 0.0000 3. C t 0.9856 0.0000 0.0000 0.0000 0.0000 c 0.7450 0.0000 0.0000 0.0000 0.0000 i 0.2406 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0068 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0071 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 12. N t 0.0000 0.0000 0.9417 0.9908 0.9908 c 0.0000 0.0000 --- 0.5896 0.5896 i 0.0000 0.0000 --- 0.4012 0.4012 13. H t 0.0000 0.0000 0.9908 0.0045 0.0000 c 0.0000 0.0000 0.5896 --- 0.0000 i 0.0000 0.0000 0.4012 --- 0.0000 14. H t 0.0000 0.0000 0.9908 0.0000 0.0045 c 0.0000 0.0000 0.5896 0.0000 --- i 0.0000 0.0000 0.4012 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9227 3.4779 0.4448 2. C 3.8829 3.4900 0.3929 3. C 3.9267 3.5473 0.3794 4. C 3.9208 3.5459 0.3749 5. C 3.9267 3.5473 0.3794 6. C 3.8829 3.4900 0.3929 7. H 0.9849 0.7505 0.2343 8. H 0.9856 0.7450 0.2406 9. H 0.9857 0.7453 0.2404 10. H 0.9856 0.7450 0.2406 11. H 0.9849 0.7505 0.2343 12. N 3.0551 1.9819 1.0732 13. H 0.9908 0.5896 0.4012 14. H 0.9908 0.5896 0.4012 $NRTSTR STR ! Wgt = 33.27% LONE 12 1 END BOND S 1 2 D 1 6 S 1 12 D 2 3 S 2 11 S 3 4 S 3 10 D 4 5 S 4 9 S 5 6 S 5 8 S 6 7 S 12 13 S 12 14 END END STR ! Wgt = 33.27% LONE 12 1 END BOND D 1 2 S 1 6 S 1 12 S 2 3 S 2 11 D 3 4 S 3 10 S 4 5 S 4 9 D 5 6 S 5 8 S 6 7 S 12 13 S 12 14 END END $END Maximum scratch memory used by NBO was 2523355 words (19.25 MB) Maximum scratch memory used by G09NBO was 80226 words (0.61 MB) Read Unf file /scratch/webmo-13362/200486/Gau-3298.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Aniline NAtoms= 14 NBasis= 119 NBsUse= 119 ICharg= 0 Multip= 1 NE= 50 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 14 LenBuf= 4000 N= 14 0 0 0 0 Recovered energy= -287.468531540 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RM062X\6-31G(d)\C6H7N1\ZDANOVSKAIA\15-Jan-2018 \0\\#N M062X/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\Aniline\\0,1\C\C,1,1.400286058\C,2,1.389645414,1,120.4082942\C,3,1.3 92664866,2,120.7566903,1,0.00200518,0\C,4,1.392664866,3,118.9302175,2, -0.07528938,0\C,1,1.400286058,2,118.7397315,3,0.0711423,0\H,6,1.087185 475,1,119.3290913,2,179.5934856,0\H,5,1.086137217,6,119.2130115,1,-179 .9094789,0\H,4,1.084719694,5,120.5348912,6,-179.9245818,0\H,3,1.086137 217,4,120.0302335,5,-179.9820096,0\H,2,1.087185475,1,119.3290913,6,-17 9.5934856,0\N,1,1.397788525,2,120.5989292,3,177.2153583,0\H,12,1.01191 5799,1,114.2424611,2,156.2025698,0\H,12,1.011915799,1,114.2424611,2,26 .70654782,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-287.4685315\RMSD= 2.177e-09\Dipole=-0.3831231,0.4785293,-0.2272021\Quadrupole=2.8801364, -5.2141012,2.3339648,-2.3858324,0.5016249,-1.4073402\PG=CS [SG(C2H1N1) ,X(C4H6)]\\@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 1 minutes 31.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 15 12:24:14 2018.