Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/125037/Gau-10889.inp" -scrdir="/scratch/webmo-13362/125037/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10890. 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 31-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ---------------------------- Singlet imidazolin-2-ylidene ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 4 B6 5 A5 1 D4 0 H 3 B7 4 A6 5 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.36244 B2 1.36244 B3 1.39021 B4 1.39021 B5 1.07617 B6 1.07617 B7 1.00582 B8 1.00582 A1 100.76479 A2 113.99819 A3 113.99819 A4 123.66024 A5 130.72035 A6 124.34438 A7 121.65742 D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362442 3 7 0 1.338466 0.000000 1.616916 4 6 0 2.131139 0.000000 0.474836 5 6 0 1.270036 0.000000 -0.565408 6 1 0 1.450656 0.000000 -1.626315 7 1 0 3.207112 0.000000 0.495547 8 1 0 1.697160 0.000000 2.556603 9 1 0 -0.856155 0.000000 -0.527894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.362442 0.000000 3 N 2.099026 1.362442 0.000000 4 C 2.183397 2.308592 1.390207 0.000000 5 C 1.390207 2.308592 2.183397 1.350410 0.000000 6 H 2.179290 3.322209 3.245171 2.208595 1.076172 7 H 3.245171 3.322209 2.179290 1.076172 2.208595 8 H 3.068643 2.075180 1.005820 2.126521 3.151094 9 H 1.005820 2.075180 3.068643 3.151094 2.126521 6 7 8 9 6 H 0.000000 7 H 2.754530 0.000000 8 H 4.190175 2.554977 0.000000 9 H 2.554977 4.190175 4.004190 0.000000 Stoichiometry C3H4N2 Framework group C2V[C2(C),SGV(C2H4N2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 1.049513 0.403250 2 6 0 0.000000 0.000000 1.272026 3 7 0 0.000000 -1.049513 0.403250 4 6 0 0.000000 -0.675205 -0.935619 5 6 0 0.000000 0.675205 -0.935619 6 1 0 0.000000 1.377265 -1.751253 7 1 0 0.000000 -1.377265 -1.751253 8 1 0 0.000000 -2.002095 0.726144 9 1 0 0.000000 2.002095 0.726144 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6883620 9.4124359 4.7742030 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 67 symmetry adapted cartesian basis functions of A1 symmetry. There are 20 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 58 symmetry adapted cartesian basis functions of B2 symmetry. There are 61 symmetry adapted basis functions of A1 symmetry. There are 20 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 54 symmetry adapted basis functions of B2 symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 163.1249922865 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 159 RedAO= T EigKep= 4.79D-05 NBF= 61 20 24 54 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 61 20 24 54 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=102121931. 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. SCF Done: E(RB3LYP) = -226.245800364 A.U. after 11 cycles NFock= 11 Conv=0.90D-09 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) Virtual (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.36028 -14.36026 -10.20837 -10.20761 -10.18700 Alpha occ. eigenvalues -- -1.02594 -0.89584 -0.76215 -0.65305 -0.61479 Alpha occ. eigenvalues -- -0.54737 -0.47787 -0.44791 -0.44374 -0.43922 Alpha occ. eigenvalues -- -0.31159 -0.24358 -0.22282 Alpha virt. eigenvalues -- -0.00293 0.01396 0.01748 0.02672 0.02906 Alpha virt. eigenvalues -- 0.04390 0.05954 0.06502 0.07550 0.09922 Alpha virt. eigenvalues -- 0.10242 0.10305 0.11851 0.14421 0.14796 Alpha virt. eigenvalues -- 0.15196 0.17290 0.18595 0.18969 0.20250 Alpha virt. eigenvalues -- 0.20493 0.21537 0.21923 0.25284 0.25578 Alpha virt. eigenvalues -- 0.26461 0.29657 0.32005 0.40543 0.40749 Alpha virt. eigenvalues -- 0.42443 0.43871 0.48023 0.50555 0.53525 Alpha virt. eigenvalues -- 0.56444 0.56573 0.58776 0.59658 0.60715 Alpha virt. eigenvalues -- 0.61192 0.66403 0.66989 0.71697 0.71854 Alpha virt. eigenvalues -- 0.74169 0.74555 0.75552 0.78482 0.81310 Alpha virt. eigenvalues -- 0.83761 0.83871 0.87935 0.90006 0.91567 Alpha virt. eigenvalues -- 0.94117 0.94505 1.00800 1.02486 1.07656 Alpha virt. eigenvalues -- 1.13582 1.19558 1.21166 1.22506 1.34330 Alpha virt. eigenvalues -- 1.35952 1.36631 1.37265 1.37733 1.39605 Alpha virt. eigenvalues -- 1.42703 1.43376 1.44021 1.57009 1.62882 Alpha virt. eigenvalues -- 1.67610 1.70144 1.73042 1.75760 1.80181 Alpha virt. eigenvalues -- 1.88378 1.93722 1.97192 2.13150 2.15397 Alpha virt. eigenvalues -- 2.22551 2.36989 2.42820 2.49053 2.58106 Alpha virt. eigenvalues -- 2.67548 2.68020 2.72685 2.77701 2.82438 Alpha virt. eigenvalues -- 2.85475 2.89174 2.91471 3.08619 3.10351 Alpha virt. eigenvalues -- 3.20765 3.21049 3.23664 3.32988 3.38317 Alpha virt. eigenvalues -- 3.40275 3.40536 3.41799 3.43037 3.49318 Alpha virt. eigenvalues -- 3.52015 3.60230 3.60529 3.61849 3.65016 Alpha virt. eigenvalues -- 3.69812 3.82584 3.86677 3.87408 3.89399 Alpha virt. eigenvalues -- 4.03339 4.57018 4.87993 4.90556 4.92747 Alpha virt. eigenvalues -- 4.95668 4.97230 4.99980 5.03256 5.15483 Alpha virt. eigenvalues -- 5.27193 5.27769 5.41683 5.44311 5.55309 Alpha virt. eigenvalues -- 5.82430 23.75067 24.06903 24.17426 35.53593 Alpha virt. eigenvalues -- 35.61651 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -14.36028 -14.36026 -10.20837 -10.20761 -10.18700 1 1 N 1S 0.39410 0.39410 -0.00003 0.00003 -0.00006 2 2S 0.32924 0.32930 -0.00004 0.00010 -0.00008 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00014 0.00005 -0.00011 0.00002 -0.00047 5 2PZ -0.00013 -0.00015 -0.00040 0.00025 0.00044 6 3S 0.01260 0.01186 0.00066 -0.00150 0.00135 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00022 0.00047 0.00040 0.00049 0.00109 9 3PZ 0.00001 0.00022 0.00095 -0.00012 -0.00114 10 4S -0.01343 -0.01302 -0.00564 0.00178 -0.00525 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00569 0.00651 0.00082 -0.00034 0.00397 13 4PZ 0.00380 0.00073 0.00149 -0.00214 -0.00325 14 5S 0.00283 -0.00178 0.00388 -0.00722 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0.00000 0.00071 154 9 H 1S 0.00000 0.00000 0.00000 0.08271 155 2S 0.00000 0.00000 0.00000 0.08091 0.16068 156 3S 0.00000 0.00000 0.00000 0.00182 0.00664 157 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 156 3S 0.01672 157 4PX 0.00000 0.00132 158 4PY 0.00000 0.00000 0.00262 159 4PZ 0.00000 0.00000 0.00000 0.00071 Gross orbital populations: 1 1 1 N 1S 1.09452 2 2S 0.89641 3 2PX 0.29215 4 2PY 0.26538 5 2PZ 0.25236 6 3S 0.86863 7 3PX 0.64730 8 3PY 0.59095 9 3PZ 0.58437 10 4S 0.56255 11 4PX 0.55075 12 4PY 0.23010 13 4PZ 0.25439 14 5S -0.04545 15 5PX 0.02473 16 5PY 0.05461 17 5PZ 0.00627 18 6D 0 0.00237 19 6D+1 0.00084 20 6D-1 0.00235 21 6D+2 0.00135 22 6D-2 0.00023 23 7D 0 0.01855 24 7D+1 0.01749 25 7D-1 0.01386 26 7D+2 0.00861 27 7D-2 0.00552 28 2 C 1S 1.10410 29 2S 0.88430 30 2PX 0.12315 31 2PY 0.18209 32 2PZ 0.26845 33 3S 0.83512 34 3PX 0.30489 35 3PY 0.39963 36 3PZ 0.56669 37 4S 0.73658 38 4PX 0.18954 39 4PY 0.08968 40 4PZ 0.25205 41 5S 0.09690 42 5PX 0.01737 43 5PY -0.00931 44 5PZ 0.04741 45 6D 0 0.00268 46 6D+1 0.00283 47 6D-1 0.01267 48 6D+2 0.00343 49 6D-2 0.00348 50 7D 0 0.01346 51 7D+1 0.01444 52 7D-1 0.02623 53 7D+2 0.00895 54 7D-2 0.02113 55 3 N 1S 1.09452 56 2S 0.89641 57 2PX 0.29215 58 2PY 0.26538 59 2PZ 0.25236 60 3S 0.86863 61 3PX 0.64730 62 3PY 0.59095 63 3PZ 0.58437 64 4S 0.56255 65 4PX 0.55075 66 4PY 0.23010 67 4PZ 0.25439 68 5S -0.04545 69 5PX 0.02473 70 5PY 0.05461 71 5PZ 0.00627 72 6D 0 0.00237 73 6D+1 0.00084 74 6D-1 0.00235 75 6D+2 0.00135 76 6D-2 0.00023 77 7D 0 0.01855 78 7D+1 0.01749 79 7D-1 0.01386 80 7D+2 0.00861 81 7D-2 0.00552 82 4 C 1S 1.10323 83 2S 0.88519 84 2PX 0.19782 85 2PY 0.24798 86 2PZ 0.20996 87 3S 0.76937 88 3PX 0.46828 89 3PY 0.52024 90 3PZ 0.46734 91 4S 0.36624 92 4PX 0.36088 93 4PY 0.18224 94 4PZ 0.13324 95 5S 0.02860 96 5PX 0.03127 97 5PY -0.02238 98 5PZ 0.01867 99 6D 0 0.00668 100 6D+1 0.00224 101 6D-1 0.00513 102 6D+2 0.00314 103 6D-2 0.00236 104 7D 0 0.01768 105 7D+1 0.01670 106 7D-1 0.02277 107 7D+2 0.00358 108 7D-2 0.02103 109 5 C 1S 1.10323 110 2S 0.88519 111 2PX 0.19782 112 2PY 0.24798 113 2PZ 0.20996 114 3S 0.76937 115 3PX 0.46828 116 3PY 0.52024 117 3PZ 0.46734 118 4S 0.36624 119 4PX 0.36088 120 4PY 0.18224 121 4PZ 0.13324 122 5S 0.02860 123 5PX 0.03127 124 5PY -0.02238 125 5PZ 0.01867 126 6D 0 0.00668 127 6D+1 0.00224 128 6D-1 0.00513 129 6D+2 0.00314 130 6D-2 0.00236 131 7D 0 0.01768 132 7D+1 0.01670 133 7D-1 0.02277 134 7D+2 0.00358 135 7D-2 0.02103 136 6 H 1S 0.27733 137 2S 0.51644 138 3S 0.07003 139 4PX 0.00739 140 4PY 0.00953 141 4PZ 0.01219 142 7 H 1S 0.27733 143 2S 0.51644 144 3S 0.07003 145 4PX 0.00739 146 4PY 0.00953 147 4PZ 0.01219 148 8 H 1S 0.27653 149 2S 0.45232 150 3S -0.03978 151 4PX 0.01462 152 4PY 0.02518 153 4PZ 0.00865 154 9 H 1S 0.27653 155 2S 0.45232 156 3S -0.03978 157 4PX 0.01462 158 4PY 0.02518 159 4PZ 0.00865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.280782 0.338110 0.033395 -0.187300 0.326930 -0.029876 2 C 0.338110 5.651024 0.338110 -0.010294 -0.010294 0.007856 3 N 0.033395 0.338110 6.280782 0.326930 -0.187300 0.010829 4 C -0.187300 -0.010294 0.326930 5.177556 0.469570 -0.044602 5 C 0.326930 -0.010294 -0.187300 0.469570 5.177556 0.406494 6 H -0.029876 0.007856 0.010829 -0.044602 0.406494 0.546390 7 H 0.010829 0.007856 -0.029876 0.406494 -0.044602 -0.001201 8 H 0.013904 -0.062222 0.414385 -0.097154 0.028272 -0.000085 9 H 0.414385 -0.062222 0.013904 0.028272 -0.097154 -0.002903 7 8 9 1 N 0.010829 0.013904 0.414385 2 C 0.007856 -0.062222 -0.062222 3 N -0.029876 0.414385 0.013904 4 C 0.406494 -0.097154 0.028272 5 C -0.044602 0.028272 -0.097154 6 H -0.001201 -0.000085 -0.002903 7 H 0.546390 -0.002903 -0.000085 8 H -0.002903 0.443513 -0.000202 9 H -0.000085 -0.000202 0.443513 Mulliken charges: 1 1 N -0.201159 2 C -0.197922 3 N -0.201159 4 C -0.069471 5 C -0.069471 6 H 0.107099 7 H 0.107099 8 H 0.262492 9 H 0.262492 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.061333 2 C -0.197922 3 N 0.061333 4 C 0.037628 5 C 0.037628 Electronic spatial extent (au): = 287.4112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.0310 Tot= 3.0310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.8803 YY= -19.3302 ZZ= -34.7446 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8953 YY= 9.6549 ZZ= -5.7596 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -24.2868 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4261 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.4366 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.2140 YYYY= -119.7026 ZZZZ= -230.0537 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -37.5578 XXZZ= -45.0024 YYZZ= -48.4958 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.631249922865D+02 E-N=-8.529055756348D+02 KE= 2.253692565004D+02 Symmetry A1 KE= 1.270606890056D+02 Symmetry A2 KE= 3.334670953913D+00 Symmetry B1 KE= 5.042407640147D+00 Symmetry B2 KE= 8.993148890074D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -14.360279 22.048713 2 (A1)--O -14.360264 22.050061 3 (A1)--O -10.208374 15.950401 4 (B2)--O -10.207612 15.955134 5 (A1)--O -10.187000 15.960351 6 (A1)--O -1.025939 1.823533 7 (B2)--O -0.895843 2.094466 8 (A1)--O -0.762153 1.781314 9 (A1)--O -0.653054 1.563397 10 (B2)--O -0.614794 1.600441 11 (A1)--O -0.547369 1.440201 12 (B2)--O -0.477869 1.711808 13 (B2)--O -0.447908 1.555183 14 (A1)--O -0.443741 1.486424 15 (B1)--O -0.439215 1.233692 16 (A2)--O -0.311588 1.667335 17 (B1)--O -0.243581 1.287512 18 (A1)--O -0.222818 1.474662 19 (A1)--V -0.002934 0.349386 20 (B2)--V 0.013963 0.324133 21 (A2)--V 0.017480 1.280513 22 (B1)--V 0.026725 1.185979 23 (A1)--V 0.029059 0.379537 24 (B2)--V 0.043895 0.392641 25 (B1)--V 0.059537 0.608373 26 (A1)--V 0.065025 0.303544 27 (A1)--V 0.075498 0.276182 28 (A2)--V 0.099225 0.477463 29 (B1)--V 0.102418 0.326517 30 (B2)--V 0.103049 0.219356 31 (A1)--V 0.118515 0.488399 32 (B2)--V 0.144205 0.349994 33 (A1)--V 0.147960 0.286405 34 (B2)--V 0.151964 0.457799 35 (A1)--V 0.172904 0.968301 36 (A2)--V 0.185953 0.534106 37 (B2)--V 0.189689 1.075563 38 (B1)--V 0.202502 0.546940 39 (A1)--V 0.204935 1.100971 40 (A1)--V 0.215372 1.075362 41 (B2)--V 0.219229 1.188937 42 (B2)--V 0.252838 0.654778 43 (A1)--V 0.255779 0.680033 44 (A1)--V 0.264611 0.884244 45 (B2)--V 0.296570 0.796214 46 (B2)--V 0.320046 1.039909 47 (B2)--V 0.405425 1.566027 48 (A1)--V 0.407492 1.833555 49 (B2)--V 0.424434 2.141901 50 (A1)--V 0.438711 1.298740 51 (A1)--V 0.480229 1.160080 52 (B1)--V 0.505546 1.184749 53 (A1)--V 0.535248 1.648849 54 (A2)--V 0.564441 1.504621 55 (B1)--V 0.565726 1.393230 56 (B1)--V 0.587761 1.364348 57 (B2)--V 0.596577 1.875233 58 (A1)--V 0.607149 1.449947 59 (B2)--V 0.611924 1.600836 60 (B2)--V 0.664028 1.727284 61 (A1)--V 0.669891 1.870820 62 (B2)--V 0.716971 2.190530 63 (B1)--V 0.718538 1.411734 64 (B2)--V 0.741695 1.475076 65 (A1)--V 0.745547 2.065340 66 (A2)--V 0.755517 1.406821 67 (A1)--V 0.784821 2.218829 68 (A2)--V 0.813099 1.921151 69 (B1)--V 0.837611 1.940429 70 (B2)--V 0.838712 2.429197 71 (A1)--V 0.879354 1.917330 72 (B1)--V 0.900055 1.702726 73 (B2)--V 0.915672 1.846543 74 (A2)--V 0.941166 1.757814 75 (A1)--V 0.945049 1.866953 76 (A1)--V 1.008004 2.352279 77 (B2)--V 1.024861 1.993691 78 (A1)--V 1.076559 1.854112 79 (A2)--V 1.135823 1.697521 80 (A1)--V 1.195581 2.590902 81 (A1)--V 1.211662 2.027899 82 (B2)--V 1.225064 2.335964 83 (A2)--V 1.343299 2.045348 84 (A1)--V 1.359520 2.376693 85 (B1)--V 1.366315 2.124803 86 (A1)--V 1.372653 2.561047 87 (B2)--V 1.377326 2.591734 88 (B2)--V 1.396052 2.399248 89 (B2)--V 1.427028 2.760512 90 (B1)--V 1.433765 2.168779 91 (B2)--V 1.440209 2.334120 92 (A1)--V 1.570087 2.573083 93 (A2)--V 1.628816 2.322907 94 (B1)--V 1.676104 2.391891 95 (A1)--V 1.701444 2.749065 96 (B2)--V 1.730423 2.825073 97 (B2)--V 1.757601 2.966886 98 (A1)--V 1.801810 3.283037 99 (A2)--V 1.883776 2.689105 100 (B1)--V 1.937225 2.746414 101 (B2)--V 1.971916 3.497364 102 (A2)--V 2.131502 2.888853 103 (A1)--V 2.153965 3.244775 104 (B2)--V 2.225511 3.208445 105 (A1)--V 2.369894 4.620762 106 (B2)--V 2.428197 3.570161 107 (A1)--V 2.490530 3.883158 108 (A1)--V 2.581061 4.389078 109 (B2)--V 2.675482 4.136431 110 (A1)--V 2.680201 4.039452 111 (B1)--V 2.726849 6.260487 112 (B2)--V 2.777009 4.885001 113 (A1)--V 2.824379 4.848975 114 (B1)--V 2.854754 6.302810 115 (B2)--V 2.891737 4.690598 116 (A2)--V 2.914708 6.324459 117 (A1)--V 3.086190 4.795977 118 (B1)--V 3.103510 4.806146 119 (B2)--V 3.207650 5.714874 120 (A1)--V 3.210491 6.670872 121 (B1)--V 3.236639 5.115302 122 (A2)--V 3.329884 5.079479 123 (A1)--V 3.383171 5.790950 124 (B1)--V 3.402751 5.112266 125 (B2)--V 3.405364 6.020555 126 (A1)--V 3.417986 6.345262 127 (A2)--V 3.430374 5.299582 128 (B2)--V 3.493177 6.056590 129 (A1)--V 3.520146 5.595726 130 (B2)--V 3.602295 6.445402 131 (A2)--V 3.605286 5.400926 132 (A1)--V 3.618489 6.413471 133 (B2)--V 3.650164 6.848122 134 (B2)--V 3.698116 6.352612 135 (A1)--V 3.825841 5.864135 136 (A1)--V 3.866767 6.404248 137 (A2)--V 3.874079 8.705245 138 (B1)--V 3.893990 8.778113 139 (B2)--V 4.033394 6.246697 140 (B2)--V 4.570179 7.222827 141 (B1)--V 4.879929 7.354944 142 (A1)--V 4.905565 9.632171 143 (B1)--V 4.927466 7.391440 144 (B2)--V 4.956677 8.266585 145 (A1)--V 4.972301 8.341419 146 (A2)--V 4.999803 7.459290 147 (A2)--V 5.032559 7.481542 148 (A1)--V 5.154832 8.858124 149 (B2)--V 5.271929 8.379400 150 (A1)--V 5.277692 7.837323 151 (B2)--V 5.416835 8.388573 152 (A1)--V 5.443113 7.951706 153 (B2)--V 5.553091 9.420059 154 (B2)--V 5.824305 8.660918 155 (A1)--V 23.750671 60.279078 156 (A1)--V 24.069034 60.417799 157 (B2)--V 24.174258 60.441058 158 (A1)--V 35.535928 89.010616 159 (B2)--V 35.616510 89.023109 Total kinetic energy from orbitals= 2.253692565004D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/125037/Gau-10890.EIn" output file "/scratch/webmo-13362/125037/Gau-10890.EOu" message file "/scratch/webmo-13362/125037/Gau-10890.EMs" fchk file "/scratch/webmo-13362/125037/Gau-10890.EFC" mat. el file "/scratch/webmo-13362/125037/Gau-10890.EUF" Writing Wrt12E file "/scratch/webmo-13362/125037/Gau-10890.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 12720 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 1996-2016 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: Singlet imidazolin-2-ylidene NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 N 1 s Cor( 1s) 1.99999 -14.36022 2 N 1 s Val( 2s) 1.27448 -0.44466 3 N 1 s Ryd( 3s) 0.00111 1.49330 4 N 1 s Ryd( 4s) 0.00019 3.69800 5 N 1 s Ryd( 5s) 0.00000 32.91754 6 N 1 px Val( 2p) 1.58648 -0.26380 7 N 1 px Ryd( 3p) 0.00230 0.45454 8 N 1 px Ryd( 4p) 0.00029 0.68295 9 N 1 px Ryd( 5p) 0.00004 3.69510 10 N 1 py Val( 2p) 1.40698 -0.25122 11 N 1 py Ryd( 3p) 0.00437 0.92373 12 N 1 py Ryd( 4p) 0.00049 0.84859 13 N 1 py Ryd( 5p) 0.00002 4.63316 14 N 1 pz Val( 2p) 1.30136 -0.22475 15 N 1 pz Ryd( 3p) 0.00563 0.66161 16 N 1 pz Ryd( 4p) 0.00022 1.10193 17 N 1 pz Ryd( 5p) 0.00005 4.53456 18 N 1 dxy Ryd( 3d) 0.00082 1.35707 19 N 1 dxy Ryd( 4d) 0.00001 4.82438 20 N 1 dxz Ryd( 3d) 0.00051 1.38259 21 N 1 dxz Ryd( 4d) 0.00005 4.85430 22 N 1 dyz Ryd( 3d) 0.00241 2.00534 23 N 1 dyz Ryd( 4d) 0.00017 5.10490 24 N 1 dx2y2 Ryd( 3d) 0.00312 1.72948 25 N 1 dx2y2 Ryd( 4d) 0.00009 5.02219 26 N 1 dz2 Ryd( 3d) 0.00222 1.79371 27 N 1 dz2 Ryd( 4d) 0.00012 5.13162 28 C 2 s Cor( 1s) 1.99998 -10.18668 29 C 2 s Val( 2s) 1.31761 -0.17673 30 C 2 s Ryd( 3s) 0.01115 2.58055 31 C 2 s Ryd( 4s) 0.00017 3.86429 32 C 2 s Ryd( 5s) 0.00000 8.61501 33 C 2 px Val( 2p) 0.63952 -0.05692 34 C 2 px Ryd( 3p) 0.00138 0.64843 35 C 2 px Ryd( 5p) 0.00004 0.53082 36 C 2 px Ryd( 4p) 0.00006 2.34255 37 C 2 py Val( 2p) 0.63205 0.07467 38 C 2 py Ryd( 3p) 0.00879 0.83741 39 C 2 py Ryd( 4p) 0.00062 0.84394 40 C 2 py Ryd( 5p) 0.00010 2.44017 41 C 2 pz Val( 2p) 1.26765 -0.01637 42 C 2 pz Ryd( 3p) 0.00651 0.79392 43 C 2 pz Ryd( 4p) 0.00022 1.68232 44 C 2 pz Ryd( 5p) 0.00008 2.87566 45 C 2 dxy Ryd( 4d) 0.00016 1.31348 46 C 2 dxy Ryd( 3d) 0.00030 3.09742 47 C 2 dxz Ryd( 3d) 0.00178 1.32152 48 C 2 dxz Ryd( 4d) 0.00001 3.08110 49 C 2 dyz Ryd( 3d) 0.00281 1.81893 50 C 2 dyz Ryd( 4d) 0.00036 3.82513 51 C 2 dx2y2 Ryd( 3d) 0.00218 1.54461 52 C 2 dx2y2 Ryd( 4d) 0.00023 3.42981 53 C 2 dz2 Ryd( 3d) 0.00464 1.65187 54 C 2 dz2 Ryd( 4d) 0.00046 3.50773 55 N 3 s Cor( 1s) 1.99999 -14.36022 56 N 3 s Val( 2s) 1.27448 -0.44466 57 N 3 s Ryd( 3s) 0.00111 1.49330 58 N 3 s Ryd( 4s) 0.00019 3.69800 59 N 3 s Ryd( 5s) 0.00000 32.91754 60 N 3 px Val( 2p) 1.58648 -0.26380 61 N 3 px Ryd( 3p) 0.00230 0.45454 62 N 3 px Ryd( 4p) 0.00029 0.68295 63 N 3 px Ryd( 5p) 0.00004 3.69510 64 N 3 py Val( 2p) 1.40698 -0.25122 65 N 3 py Ryd( 3p) 0.00437 0.92373 66 N 3 py Ryd( 4p) 0.00049 0.84859 67 N 3 py Ryd( 5p) 0.00002 4.63316 68 N 3 pz Val( 2p) 1.30136 -0.22475 69 N 3 pz Ryd( 3p) 0.00563 0.66161 70 N 3 pz Ryd( 4p) 0.00022 1.10193 71 N 3 pz Ryd( 5p) 0.00005 4.53456 72 N 3 dxy Ryd( 3d) 0.00082 1.35707 73 N 3 dxy Ryd( 4d) 0.00001 4.82438 74 N 3 dxz Ryd( 3d) 0.00051 1.38259 75 N 3 dxz Ryd( 4d) 0.00005 4.85430 76 N 3 dyz Ryd( 3d) 0.00241 2.00534 77 N 3 dyz Ryd( 4d) 0.00017 5.10490 78 N 3 dx2y2 Ryd( 3d) 0.00312 1.72948 79 N 3 dx2y2 Ryd( 4d) 0.00009 5.02219 80 N 3 dz2 Ryd( 3d) 0.00222 1.79371 81 N 3 dz2 Ryd( 4d) 0.00012 5.13162 82 C 4 s Cor( 1s) 1.99999 -10.20789 83 C 4 s Val( 2s) 0.93786 -0.11502 84 C 4 s Ryd( 3s) 0.00168 0.90637 85 C 4 s Ryd( 4s) 0.00033 6.28645 86 C 4 s Ryd( 5s) 0.00001 18.84718 87 C 4 px Val( 2p) 1.08207 -0.13306 88 C 4 px Ryd( 3p) 0.00348 0.52845 89 C 4 px Ryd( 4p) 0.00034 0.58533 90 C 4 px Ryd( 5p) 0.00002 2.35778 91 C 4 py Val( 2p) 1.09348 -0.05871 92 C 4 py Ryd( 3p) 0.00456 0.94897 93 C 4 py Ryd( 4p) 0.00077 0.76601 94 C 4 py Ryd( 5p) 0.00012 2.84765 95 C 4 pz Val( 2p) 0.94766 -0.03083 96 C 4 pz Ryd( 3p) 0.00477 0.86665 97 C 4 pz Ryd( 4p) 0.00044 1.11455 98 C 4 pz Ryd( 5p) 0.00006 2.74526 99 C 4 dxy Ryd( 3d) 0.00063 1.68564 100 C 4 dxy Ryd( 4d) 0.00003 2.68242 101 C 4 dxz Ryd( 3d) 0.00053 1.74581 102 C 4 dxz Ryd( 4d) 0.00005 2.63890 103 C 4 dyz Ryd( 4d) 0.00052 2.03909 104 C 4 dyz Ryd( 3d) 0.00070 3.67290 105 C 4 dx2y2 Ryd( 3d) 0.00136 2.36446 106 C 4 dx2y2 Ryd( 4d) 0.00013 3.25082 107 C 4 dz2 Ryd( 3d) 0.00111 2.05050 108 C 4 dz2 Ryd( 4d) 0.00022 3.37316 109 C 5 s Cor( 1s) 1.99999 -10.20789 110 C 5 s Val( 2s) 0.93786 -0.11502 111 C 5 s Ryd( 3s) 0.00168 0.90637 112 C 5 s Ryd( 4s) 0.00033 6.28645 113 C 5 s Ryd( 5s) 0.00001 18.84718 114 C 5 px Val( 2p) 1.08207 -0.13306 115 C 5 px Ryd( 3p) 0.00348 0.52845 116 C 5 px Ryd( 4p) 0.00034 0.58533 117 C 5 px Ryd( 5p) 0.00002 2.35778 118 C 5 py Val( 2p) 1.09348 -0.05871 119 C 5 py Ryd( 3p) 0.00456 0.94897 120 C 5 py Ryd( 4p) 0.00077 0.76601 121 C 5 py Ryd( 5p) 0.00012 2.84765 122 C 5 pz Val( 2p) 0.94766 -0.03083 123 C 5 pz Ryd( 3p) 0.00477 0.86665 124 C 5 pz Ryd( 4p) 0.00044 1.11455 125 C 5 pz Ryd( 5p) 0.00006 2.74526 126 C 5 dxy Ryd( 3d) 0.00063 1.68564 127 C 5 dxy Ryd( 4d) 0.00003 2.68242 128 C 5 dxz Ryd( 3d) 0.00053 1.74581 129 C 5 dxz Ryd( 4d) 0.00005 2.63890 130 C 5 dyz Ryd( 4d) 0.00052 2.03909 131 C 5 dyz Ryd( 3d) 0.00070 3.67290 132 C 5 dx2y2 Ryd( 3d) 0.00136 2.36446 133 C 5 dx2y2 Ryd( 4d) 0.00013 3.25082 134 C 5 dz2 Ryd( 3d) 0.00111 2.05050 135 C 5 dz2 Ryd( 4d) 0.00022 3.37316 136 H 6 s Val( 1s) 0.78126 0.03788 137 H 6 s Ryd( 2s) 0.00049 0.69752 138 H 6 s Ryd( 3s) 0.00016 2.20232 139 H 6 px Ryd( 2p) 0.00022 1.80769 140 H 6 py Ryd( 2p) 0.00031 2.34371 141 H 6 pz Ryd( 2p) 0.00050 2.37748 142 H 7 s Val( 1s) 0.78126 0.03788 143 H 7 s Ryd( 2s) 0.00049 0.69752 144 H 7 s Ryd( 3s) 0.00016 2.20232 145 H 7 px Ryd( 2p) 0.00022 1.80769 146 H 7 py Ryd( 2p) 0.00031 2.34371 147 H 7 pz Ryd( 2p) 0.00050 2.37748 148 H 8 s Val( 1s) 0.58902 0.10268 149 H 8 s Ryd( 2s) 0.00079 1.45744 150 H 8 s Ryd( 3s) 0.00023 1.68194 151 H 8 px Ryd( 2p) 0.00052 1.79378 152 H 8 py Ryd( 2p) 0.00046 2.62703 153 H 8 pz Ryd( 2p) 0.00014 2.24952 154 H 9 s Val( 1s) 0.58902 0.10268 155 H 9 s Ryd( 2s) 0.00079 1.45744 156 H 9 s Ryd( 3s) 0.00023 1.68194 157 H 9 px Ryd( 2p) 0.00052 1.79378 158 H 9 py Ryd( 2p) 0.00046 2.62703 159 H 9 pz Ryd( 2p) 0.00014 2.24952 Population inversion found on atom N 1 Population inversion found on atom C 2 Population inversion found on atom N 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- N 1 -0.59353 1.99999 5.56930 0.02424 7.59353 C 2 0.10113 1.99998 3.85683 0.04206 5.89887 N 3 -0.59353 1.99999 5.56930 0.02424 7.59353 C 4 -0.08292 1.99999 4.06107 0.02186 6.08292 C 5 -0.08292 1.99999 4.06107 0.02186 6.08292 H 6 0.21705 0.00000 0.78126 0.00169 0.78295 H 7 0.21705 0.00000 0.78126 0.00169 0.78295 H 8 0.40884 0.00000 0.58902 0.00214 0.59116 H 9 0.40884 0.00000 0.58902 0.00214 0.59116 ==================================================================== * Total * 0.00000 9.99994 25.85814 0.14192 36.00000 Natural Population --------------------------------------------------------- Core 9.99994 ( 99.9994% of 10) Valence 25.85814 ( 99.4544% of 26) Natural Minimal Basis 35.85808 ( 99.6058% of 36) Natural Rydberg Basis 0.14192 ( 0.3942% of 36) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 1.27)2p( 4.29)3p( 0.01)3d( 0.01) C 2 [core]2s( 1.32)2p( 2.54)3s( 0.01)3p( 0.02)3d( 0.01) N 3 [core]2s( 1.27)2p( 4.29)3p( 0.01)3d( 0.01) C 4 [core]2s( 0.94)2p( 3.12)3p( 0.01) C 5 [core]2s( 0.94)2p( 3.12)3p( 0.01) H 6 1s( 0.78) H 7 1s( 0.78) H 8 1s( 0.59) H 9 1s( 0.59) 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 34.87386 1.12614 5 10 0 3 2 2 2 2 1.88 35.17423 0.82577 5 11 0 2 1 2 3 2 1.85 35.17423 0.82577 5 11 0 2 1 2 4 2 1.67 35.17423 0.82577 5 11 0 2 1 2 5 2 1.58 34.87386 1.12614 5 10 0 3 0 2 6 2 1.46 34.87386 1.12614 5 10 0 3 0 2 7 2 1.43 34.87386 1.12614 5 10 0 3 0 2 8 2 1.42 33.68648 2.31352 5 8 0 5 0 4 9 2 1.88 35.17423 0.82577 5 11 0 2 1 2 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 9.99994 ( 99.999% of 10) Valence Lewis 25.17429 ( 96.824% of 26) ================== ============================= Total Lewis 35.17423 ( 97.706% of 36) ----------------------------------------------------- Valence non-Lewis 0.76564 ( 2.127% of 36) Rydberg non-Lewis 0.06013 ( 0.167% of 36) ================== ============================= Total non-Lewis 0.82577 ( 2.294% of 36) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) N 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 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. (1.99998) 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 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. (1.99999) CR ( 1) N 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 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. (1.99999) 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 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. (1.99999) 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 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. (1.92018) LP ( 1) C 2 s( 51.56%)p 0.94( 48.31%)d 0.00( 0.14%) 0.0000 0.7171 0.0369 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6935 -0.0462 -0.0053 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0097 -0.0008 -0.0356 0.0047 7. (1.58744) LP ( 1) N 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0170 -0.0086 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 -0.0012 -0.0022 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.98381) BD ( 1) N 1- C 2 ( 66.86%) 0.8177* N 1 s( 37.29%)p 1.67( 62.46%)d 0.01( 0.25%) 0.0000 0.6105 -0.0138 0.0034 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.5720 -0.0183 -0.0132 0.0001 0.5429 -0.0461 -0.0025 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0326 -0.0020 -0.0371 0.0059 0.0061 -0.0016 ( 33.14%) 0.5757* C 2 s( 24.65%)p 3.04( 74.81%)d 0.02( 0.54%) 0.0000 0.4904 -0.0775 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.7015 0.0743 0.0036 0.0031 -0.5005 -0.0003 -0.0098 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0468 -0.0147 -0.0370 0.0022 0.0391 -0.0087 9. (1.88782) BD ( 2) N 1- C 2 ( 80.59%) 0.8977* N 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0173 -0.0071 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0177 0.0013 0.0007 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 19.41%) 0.4406* C 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0075 -0.0007 -0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0126 0.0173 -0.0553 -0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.98772) BD ( 1) N 1- C 5 ( 62.03%) 0.7876* N 1 s( 34.50%)p 1.89( 65.32%)d 0.01( 0.19%) 0.0000 0.5873 0.0015 0.0002 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.1296 -0.0300 -0.0081 -0.0001 -0.7969 0.0186 -0.0041 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0192 -0.0011 -0.0138 0.0049 0.0361 0.0014 ( 37.97%) 0.6162* C 5 s( 27.79%)p 2.59( 72.06%)d 0.01( 0.15%) 0.0000 0.5266 -0.0213 -0.0115 -0.0013 0.0000 0.0000 0.0000 0.0000 0.3143 0.0527 -0.0126 0.0008 0.7861 0.0314 0.0013 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0049 0.0107 -0.0117 -0.0067 0.0330 -0.0064 11. (1.98962) BD ( 1) N 1- H 9 ( 71.02%) 0.8427* N 1 s( 27.90%)p 2.58( 72.02%)d 0.00( 0.08%) 0.0000 0.5280 0.0129 -0.0047 0.0006 0.0000 0.0000 0.0000 0.0000 0.8085 0.0057 -0.0002 0.0031 0.2577 -0.0042 -0.0009 0.0011 0.0000 0.0000 0.0000 0.0000 0.0143 0.0018 -0.0233 -0.0005 -0.0087 -0.0030 ( 28.98%) 0.5383* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0028 0.0000 -0.0199 -0.0104 12. (1.98381) BD ( 1) C 2- N 3 ( 33.14%) 0.5757* C 2 s( 24.65%)p 3.04( 74.81%)d 0.02( 0.54%) 0.0000 0.4904 -0.0775 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7015 -0.0743 -0.0036 -0.0031 -0.5005 -0.0003 -0.0098 0.0024 0.0000 0.0000 0.0000 0.0000 0.0468 0.0147 -0.0370 0.0022 0.0391 -0.0087 ( 66.86%) 0.8177* N 3 s( 37.29%)p 1.67( 62.46%)d 0.01( 0.25%) 0.0000 0.6105 -0.0138 0.0034 -0.0003 0.0000 0.0000 0.0000 0.0000 0.5720 0.0183 0.0132 -0.0001 0.5429 -0.0461 -0.0025 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0326 0.0020 -0.0371 0.0059 0.0061 -0.0016 13. (1.98772) BD ( 1) N 3- C 4 ( 62.03%) 0.7876* N 3 s( 34.50%)p 1.89( 65.32%)d 0.01( 0.19%) 0.0000 0.5873 0.0015 0.0002 -0.0004 0.0000 0.0000 0.0000 0.0000 0.1296 0.0300 0.0081 0.0001 -0.7969 0.0186 -0.0041 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0192 0.0011 -0.0138 0.0049 0.0361 0.0014 ( 37.97%) 0.6162* C 4 s( 27.79%)p 2.59( 72.06%)d 0.01( 0.15%) 0.0000 0.5266 -0.0213 -0.0115 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.3143 -0.0527 0.0126 -0.0008 0.7861 0.0314 0.0013 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0049 -0.0107 -0.0117 -0.0067 0.0330 -0.0064 14. (1.98962) BD ( 1) N 3- H 8 ( 71.02%) 0.8427* N 3 s( 27.90%)p 2.58( 72.02%)d 0.00( 0.08%) 0.0000 0.5280 0.0129 -0.0047 0.0006 0.0000 0.0000 0.0000 0.0000 -0.8085 -0.0057 0.0002 -0.0031 0.2577 -0.0042 -0.0009 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0143 -0.0018 -0.0233 -0.0005 -0.0087 -0.0030 ( 28.98%) 0.5383* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0028 0.0000 0.0199 -0.0104 15. (1.98020) BD ( 1) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 37.98%)p 1.63( 61.88%)d 0.00( 0.14%) 0.0000 0.6161 -0.0139 0.0036 0.0011 0.0000 0.0000 0.0000 0.0000 0.7792 0.0155 0.0109 0.0046 -0.0992 -0.0380 0.0056 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0060 -0.0034 -0.0343 -0.0028 -0.0087 0.0099 ( 50.00%) 0.7071* C 5 s( 37.98%)p 1.63( 61.88%)d 0.00( 0.14%) 0.0000 0.6161 -0.0139 0.0036 0.0011 0.0000 0.0000 0.0000 0.0000 -0.7792 -0.0155 -0.0109 -0.0046 -0.0992 -0.0380 0.0056 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0060 0.0034 -0.0343 -0.0028 -0.0087 0.0099 16. (1.90586) BD ( 2) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0394 -0.0093 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0225 -0.0020 0.0024 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* 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 0.9989 -0.0394 -0.0093 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0225 0.0020 0.0024 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.98525) BD ( 1) C 4- H 7 ( 60.97%) 0.7808* C 4 s( 34.16%)p 1.93( 65.80%)d 0.00( 0.04%) 0.0000 0.5841 0.0205 0.0046 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.5390 0.0043 -0.0073 0.0010 -0.6062 0.0036 -0.0047 0.0012 0.0000 0.0000 0.0000 0.0000 0.0144 0.0057 -0.0095 -0.0026 0.0052 -0.0005 ( 39.03%) 0.6248* H 7 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0004 -0.0010 0.0000 0.0158 0.0220 18. (1.98525) BD ( 1) C 5- H 6 ( 60.97%) 0.7808* C 5 s( 34.16%)p 1.93( 65.80%)d 0.00( 0.04%) 0.0000 0.5841 0.0205 0.0046 -0.0003 0.0000 0.0000 0.0000 0.0000 0.5390 -0.0043 0.0073 -0.0010 -0.6062 0.0036 -0.0047 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0144 -0.0057 -0.0095 -0.0026 0.0052 -0.0005 ( 39.03%) 0.6248* H 6 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0004 -0.0010 0.0000 -0.0158 0.0220 ---------------- non-Lewis ---------------------------------------------------- 19. (0.00996) BD*( 1) N 1- C 2 ( 33.14%) 0.5757* N 1 s( 37.29%)p 1.67( 62.46%)d 0.01( 0.25%) 0.0000 -0.6105 0.0138 -0.0034 0.0003 0.0000 0.0000 0.0000 0.0000 0.5720 0.0183 0.0132 -0.0001 -0.5429 0.0461 0.0025 0.0001 0.0000 0.0000 0.0000 0.0000 0.0326 0.0020 0.0371 -0.0059 -0.0061 0.0016 ( 66.86%) -0.8177* C 2 s( 24.65%)p 3.04( 74.81%)d 0.02( 0.54%) 0.0000 -0.4904 0.0775 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7015 -0.0743 -0.0036 -0.0031 0.5005 0.0003 0.0098 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0468 0.0147 0.0370 -0.0022 -0.0391 0.0087 20. (0.34042) BD*( 2) N 1- C 2 ( 19.41%) 0.4406* N 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 -0.0173 0.0071 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0177 -0.0013 -0.0007 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 80.59%) -0.8977* C 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9982 -0.0075 0.0007 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0126 -0.0173 0.0553 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.03711) BD*( 1) N 1- C 5 ( 37.97%) 0.6162* N 1 s( 34.50%)p 1.89( 65.32%)d 0.01( 0.19%) 0.0000 -0.5873 -0.0015 -0.0002 0.0004 0.0000 0.0000 0.0000 0.0000 0.1296 0.0300 0.0081 0.0001 0.7969 -0.0186 0.0041 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0192 0.0011 0.0138 -0.0049 -0.0361 -0.0014 ( 62.03%) -0.7876* C 5 s( 27.79%)p 2.59( 72.06%)d 0.01( 0.15%) 0.0000 -0.5266 0.0213 0.0115 0.0013 0.0000 0.0000 0.0000 0.0000 -0.3143 -0.0527 0.0126 -0.0008 -0.7861 -0.0314 -0.0013 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0049 -0.0107 0.0117 0.0067 -0.0330 0.0064 22. (0.01794) BD*( 1) N 1- H 9 ( 28.98%) 0.5383* N 1 s( 27.90%)p 2.58( 72.02%)d 0.00( 0.08%) 0.0000 -0.5280 -0.0129 0.0047 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.8085 -0.0057 0.0002 -0.0031 -0.2577 0.0042 0.0009 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0143 -0.0018 0.0233 0.0005 0.0087 0.0030 ( 71.02%) -0.8427* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0028 0.0000 0.0199 0.0104 23. (0.00996) BD*( 1) C 2- N 3 ( 66.86%) 0.8177* C 2 s( 24.65%)p 3.04( 74.81%)d 0.02( 0.54%) 0.0000 0.4904 -0.0775 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7015 -0.0743 -0.0036 -0.0031 -0.5005 -0.0003 -0.0098 0.0024 0.0000 0.0000 0.0000 0.0000 0.0468 0.0147 -0.0370 0.0022 0.0391 -0.0087 ( 33.14%) -0.5757* N 3 s( 37.29%)p 1.67( 62.46%)d 0.01( 0.25%) 0.0000 0.6105 -0.0138 0.0034 -0.0003 0.0000 0.0000 0.0000 0.0000 0.5720 0.0183 0.0132 -0.0001 0.5429 -0.0461 -0.0025 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0326 0.0020 -0.0371 0.0059 0.0061 -0.0016 24. (0.03711) BD*( 1) N 3- C 4 ( 37.97%) 0.6162* N 3 s( 34.50%)p 1.89( 65.32%)d 0.01( 0.19%) 0.0000 -0.5873 -0.0015 -0.0002 0.0004 0.0000 0.0000 0.0000 0.0000 -0.1296 -0.0300 -0.0081 -0.0001 0.7969 -0.0186 0.0041 0.0007 0.0000 0.0000 0.0000 0.0000 0.0192 -0.0011 0.0138 -0.0049 -0.0361 -0.0014 ( 62.03%) -0.7876* C 4 s( 27.79%)p 2.59( 72.06%)d 0.01( 0.15%) 0.0000 -0.5266 0.0213 0.0115 0.0013 0.0000 0.0000 0.0000 0.0000 0.3143 0.0527 -0.0126 0.0008 -0.7861 -0.0314 -0.0013 0.0007 0.0000 0.0000 0.0000 0.0000 0.0049 0.0107 0.0117 0.0067 -0.0330 0.0064 25. (0.01794) BD*( 1) N 3- H 8 ( 28.98%) 0.5383* N 3 s( 27.90%)p 2.58( 72.02%)d 0.00( 0.08%) 0.0000 -0.5280 -0.0129 0.0047 -0.0006 0.0000 0.0000 0.0000 0.0000 0.8085 0.0057 -0.0002 0.0031 -0.2577 0.0042 0.0009 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0143 0.0018 0.0233 0.0005 0.0087 0.0030 ( 71.02%) -0.8427* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0028 0.0000 -0.0199 0.0104 26. (0.00964) BD*( 1) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 37.98%)p 1.63( 61.88%)d 0.00( 0.14%) 0.0000 0.6161 -0.0139 0.0036 0.0011 0.0000 0.0000 0.0000 0.0000 0.7792 0.0155 0.0109 0.0046 -0.0992 -0.0380 0.0056 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0060 -0.0034 -0.0343 -0.0028 -0.0087 0.0099 ( 50.00%) -0.7071* C 5 s( 37.98%)p 1.63( 61.88%)d 0.00( 0.14%) 0.0000 0.6161 -0.0139 0.0036 0.0011 0.0000 0.0000 0.0000 0.0000 -0.7792 -0.0155 -0.0109 -0.0046 -0.0992 -0.0380 0.0056 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0060 0.0034 -0.0343 -0.0028 -0.0087 0.0099 27. (0.26258) BD*( 2) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0394 -0.0093 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0225 -0.0020 0.0024 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* 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 0.9989 -0.0394 -0.0093 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0225 0.0020 0.0024 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (0.01148) BD*( 1) C 4- H 7 ( 39.03%) 0.6248* C 4 s( 34.16%)p 1.93( 65.80%)d 0.00( 0.04%) 0.0000 -0.5841 -0.0205 -0.0046 0.0003 0.0000 0.0000 0.0000 0.0000 0.5390 -0.0043 0.0073 -0.0010 0.6062 -0.0036 0.0047 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0144 -0.0057 0.0095 0.0026 -0.0052 0.0005 ( 60.97%) -0.7808* H 7 s( 99.93%)p 0.00( 0.07%) -0.9996 -0.0004 0.0010 0.0000 -0.0158 -0.0220 29. (0.01148) BD*( 1) C 5- H 6 ( 39.03%) 0.6248* C 5 s( 34.16%)p 1.93( 65.80%)d 0.00( 0.04%) 0.0000 -0.5841 -0.0205 -0.0046 0.0003 0.0000 0.0000 0.0000 0.0000 -0.5390 0.0043 -0.0073 0.0010 0.6062 -0.0036 0.0047 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0144 0.0057 0.0095 0.0026 -0.0052 0.0005 ( 60.97%) -0.7808* H 6 s( 99.93%)p 0.00( 0.07%) -0.9996 -0.0004 0.0010 0.0000 0.0158 -0.0220 30. (0.00393) RY ( 1) N 1 s( 11.88%)p 5.86( 69.61%)d 1.56( 18.51%) 0.0000 -0.0058 0.3391 0.0595 -0.0140 0.0000 0.0000 0.0000 0.0000 0.0085 -0.7747 0.0744 -0.0127 0.0340 0.2866 0.0598 -0.0580 0.0000 0.0000 0.0000 0.0000 -0.1045 -0.1067 0.2850 0.0493 0.2396 0.1476 31. (0.00316) RY ( 2) N 1 s( 2.87%)p30.54( 87.61%)d 3.32( 9.53%) 0.0000 -0.0266 0.0366 0.1623 0.0177 0.0000 0.0000 0.0000 0.0000 0.0207 -0.4067 -0.1263 -0.0372 -0.0346 -0.8230 0.0878 0.0816 0.0000 0.0000 0.0000 0.0000 0.0695 -0.1000 -0.0974 -0.0024 -0.2651 -0.0257 32. (0.00241) RY ( 3) N 1 s( 0.00%)p 1.00( 81.03%)d 0.23( 18.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8740 -0.1852 0.1092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3044 -0.0509 0.2980 0.0754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (0.00067) RY ( 4) N 1 s( 0.00%)p 1.00( 14.01%)d 6.14( 85.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.0350 0.3709 0.0349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5963 0.0263 0.6670 0.2423 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (0.00049) RY ( 5) N 1 s( 23.21%)p 1.66( 38.46%)d 1.65( 38.33%) 0.0000 0.0101 0.4500 0.1715 0.0090 0.0000 0.0000 0.0000 0.0000 0.0032 0.2360 0.3038 0.0624 -0.0158 -0.3177 -0.3609 -0.0361 0.0000 0.0000 0.0000 0.0000 -0.3637 0.3957 0.2555 0.0038 0.1708 -0.0021 35. (0.00032) RY ( 6) N 1 s( 15.85%)p 2.79( 44.28%)d 2.52( 39.87%) 0.0000 0.0235 0.2969 0.2641 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0240 0.1021 0.4042 -0.0148 -0.0083 0.1720 0.4337 -0.2247 0.0000 0.0000 0.0000 0.0000 0.0756 0.0628 -0.0637 -0.0043 -0.6022 0.1495 36. (0.00010) RY ( 7) N 1 s( 2.27%)p12.71( 28.88%)d30.31( 68.85%) 0.0000 -0.0261 0.0376 0.1164 -0.0841 0.0000 0.0000 0.0000 0.0000 -0.0091 -0.1439 0.2576 0.1123 0.0160 0.0441 -0.4318 0.0193 0.0000 0.0000 0.0000 0.0000 0.5026 0.1649 -0.5053 0.2694 0.1063 0.2636 37. (0.00005) RY ( 8) N 1 s( 9.15%)p 0.42( 3.87%)d 9.51( 86.99%) 38. (0.00002) RY ( 9) N 1 s( 62.00%)p 0.34( 21.31%)d 0.27( 16.68%) 39. (0.00000) RY (10) N 1 s( 2.32%)p30.90( 71.66%)d11.22( 26.03%) 40. (0.00000) RY (11) N 1 s( 0.00%)p 1.00( 71.96%)d 0.39( 28.04%) 41. (0.00000) RY (12) N 1 s( 15.85%)p 2.28( 36.15%)d 3.03( 48.00%) 42. (0.00000) RY (13) N 1 s( 11.74%)p 5.03( 59.05%)d 2.49( 29.21%) 43. (0.00000) RY (14) N 1 s( 0.00%)p 1.00( 31.69%)d 2.16( 68.31%) 44. (0.00000) RY (15) N 1 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 45. (0.00000) RY (16) N 1 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 46. (0.00000) RY (17) N 1 s( 0.00%)p 1.00( 1.22%)d80.70( 98.78%) 47. (0.00000) RY (18) N 1 s( 69.58%)p 0.10( 6.93%)d 0.34( 23.49%) 48. (0.00000) RY (19) N 1 s( 11.22%)p 3.69( 41.43%)d 4.22( 47.35%) 49. (0.00000) RY (20) N 1 s( 15.92%)p 3.84( 61.08%)d 1.44( 23.00%) 50. (0.00000) RY (21) N 1 s( 3.41%)p 2.88( 9.81%)d25.43( 86.77%) 51. (0.00000) RY (22) N 1 s( 43.06%)p 0.47( 20.08%)d 0.86( 36.86%) 52. (0.00305) RY ( 1) C 2 s( 2.47%)p32.05( 79.11%)d 7.47( 18.43%) 0.0000 -0.0356 -0.0809 0.1279 -0.0224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0201 -0.8848 0.0680 -0.0559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1816 0.2590 -0.0774 0.2796 53. (0.00244) RY ( 2) C 2 s( 0.00%)p 1.00( 96.25%)d 0.04( 3.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0951 0.8848 -0.4122 0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1025 0.1643 0.0000 0.0000 0.0000 0.0000 54. (0.00172) RY ( 3) C 2 s( 0.00%)p 1.00( 87.99%)d 0.14( 12.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0276 0.9179 0.1528 -0.1153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1262 0.1735 -0.2714 -0.0193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (0.00101) RY ( 4) C 2 s( 66.99%)p 0.05( 3.41%)d 0.44( 29.60%) 0.0000 0.0506 0.8055 -0.1338 -0.0244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1221 0.0086 -0.0100 0.1379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1021 0.0121 -0.4577 0.2757 56. (0.00070) RY ( 5) C 2 s( 0.00%)p 1.00( 4.28%)d22.38( 95.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0158 -0.2019 -0.0336 0.0255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5745 0.7896 0.0609 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (0.00043) RY ( 6) C 2 s( 0.00%)p 1.00( 77.01%)d 0.30( 22.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0692 0.2976 0.6768 0.4676 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3985 -0.2667 0.0000 0.0000 0.0000 0.0000 58. (0.00022) RY ( 7) C 2 s( 44.56%)p 0.76( 33.90%)d 0.48( 21.54%) 0.0000 0.0147 -0.0030 0.6668 0.0283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0053 0.3595 0.3417 -0.3048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2339 0.2324 -0.1733 0.2770 59. (0.00005) RY ( 8) C 2 s( 42.79%)p 0.14( 5.80%)d 1.20( 51.41%) 60. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 12.18%)d 7.21( 87.82%) 61. (0.00000) RY (10) C 2 s( 0.56%)p50.24( 27.93%)d99.99( 71.51%) 62. (0.00000) RY (11) C 2 s( 0.00%)p 1.00( 92.84%)d 0.08( 7.16%) 63. (0.00000) RY (12) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 64. (0.00000) RY (13) C 2 s( 35.49%)p 1.34( 47.72%)d 0.47( 16.79%) 65. (0.00000) RY (14) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 66. (0.00000) RY (15) C 2 s( 87.76%)p 0.06( 4.97%)d 0.08( 7.27%) 67. (0.00000) RY (16) C 2 s( 0.00%)p 1.00( 8.05%)d11.43( 91.95%) 68. (0.00000) RY (17) C 2 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 69. (0.00000) RY (18) C 2 s( 0.00%)p 1.00( 22.20%)d 3.50( 77.80%) 70. (0.00000) RY (19) C 2 s( 7.39%)p 5.59( 41.33%)d 6.94( 51.28%) 71. (0.00000) RY (20) C 2 s( 9.07%)p 4.69( 42.49%)d 5.34( 48.44%) 72. (0.00000) RY (21) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 73. (0.00000) RY (22) C 2 s( 2.08%)p 7.17( 14.93%)d39.83( 82.99%) 74. (0.00393) RY ( 1) N 3 s( 11.88%)p 5.86( 69.61%)d 1.56( 18.51%) 0.0000 -0.0058 0.3391 0.0595 -0.0140 0.0000 0.0000 0.0000 0.0000 -0.0085 0.7747 -0.0744 0.0127 0.0340 0.2866 0.0598 -0.0580 0.0000 0.0000 0.0000 0.0000 0.1045 0.1067 0.2850 0.0493 0.2396 0.1476 75. (0.00316) RY ( 2) N 3 s( 2.87%)p30.54( 87.61%)d 3.32( 9.53%) 0.0000 -0.0266 0.0366 0.1623 0.0177 0.0000 0.0000 0.0000 0.0000 -0.0207 0.4067 0.1263 0.0372 -0.0346 -0.8230 0.0878 0.0816 0.0000 0.0000 0.0000 0.0000 -0.0695 0.1000 -0.0974 -0.0024 -0.2651 -0.0257 76. (0.00241) RY ( 3) N 3 s( 0.00%)p 1.00( 81.03%)d 0.23( 18.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0109 0.8740 -0.1854 0.1091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3048 0.0509 0.2975 0.0753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. (0.00065) RY ( 4) N 3 s( 0.00%)p 1.00( 14.00%)d 6.14( 86.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0051 0.0357 0.3707 0.0349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5961 -0.0263 0.6672 0.2424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. (0.00049) RY ( 5) N 3 s( 23.21%)p 1.66( 38.46%)d 1.65( 38.33%) 0.0000 0.0101 0.4500 0.1715 0.0090 0.0000 0.0000 0.0000 0.0000 -0.0032 -0.2360 -0.3038 -0.0624 -0.0158 -0.3177 -0.3609 -0.0361 0.0000 0.0000 0.0000 0.0000 0.3637 -0.3957 0.2555 0.0038 0.1708 -0.0021 79. (0.00032) RY ( 6) N 3 s( 15.85%)p 2.79( 44.28%)d 2.52( 39.87%) 0.0000 0.0235 0.2969 0.2641 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0240 -0.1021 -0.4042 0.0148 -0.0083 0.1720 0.4337 -0.2247 0.0000 0.0000 0.0000 0.0000 -0.0756 -0.0628 -0.0637 -0.0043 -0.6022 0.1495 80. (0.00010) RY ( 7) N 3 s( 2.27%)p12.71( 28.88%)d30.31( 68.85%) 0.0000 -0.0261 0.0376 0.1164 -0.0841 0.0000 0.0000 0.0000 0.0000 0.0091 0.1439 -0.2576 -0.1123 0.0160 0.0441 -0.4318 0.0193 0.0000 0.0000 0.0000 0.0000 -0.5026 -0.1649 -0.5053 0.2694 0.1063 0.2636 81. (0.00005) RY ( 8) N 3 s( 9.15%)p 0.42( 3.87%)d 9.51( 86.99%) 82. (0.00002) RY ( 9) N 3 s( 62.00%)p 0.34( 21.31%)d 0.27( 16.68%) 83. (0.00000) RY (10) N 3 s( 2.32%)p30.90( 71.66%)d11.22( 26.03%) 84. (0.00000) RY (11) N 3 s( 43.06%)p 0.47( 20.08%)d 0.86( 36.86%) 85. (0.00000) RY (12) N 3 s( 86.08%)p 0.03( 2.94%)d 0.13( 10.98%) 86. (0.00000) RY (13) N 3 s( 0.00%)p 1.00( 80.76%)d 0.24( 19.24%) 87. (0.00000) RY (14) N 3 s( 4.94%)p13.11( 64.75%)d 6.14( 30.31%) 88. (0.00000) RY (15) N 3 s( 0.00%)p 1.00( 22.60%)d 3.42( 77.40%) 89. (0.00000) RY (16) N 3 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 90. (0.00000) RY (17) N 3 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 91. (0.00000) RY (18) N 3 s( 0.00%)p 1.00( 1.85%)d53.16( 98.15%) 92. (0.00000) RY (19) N 3 s( 15.92%)p 3.84( 61.08%)d 1.44( 23.00%) 93. (0.00000) RY (20) N 3 s( 1.52%)p26.18( 39.72%)d38.73( 58.76%) 94. (0.00000) RY (21) N 3 s( 3.41%)p 2.88( 9.81%)d25.43( 86.77%) 95. (0.00000) RY (22) N 3 s( 15.85%)p 2.28( 36.15%)d 3.03( 48.00%) 96. (0.00478) RY ( 1) C 4 s( 6.71%)p12.50( 83.89%)d 1.40( 9.40%) 0.0000 -0.0106 0.2352 -0.1080 0.0058 0.0000 0.0000 0.0000 0.0000 -0.0102 -0.6046 0.2016 0.0381 -0.0073 -0.6418 -0.1376 0.0132 0.0000 0.0000 0.0000 0.0000 0.0234 -0.2658 0.0409 0.0860 -0.1052 0.0513 97. (0.00227) RY ( 2) C 4 s( 0.00%)p 1.00( 81.60%)d 0.23( 18.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0353 0.8720 0.2150 -0.0905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0129 0.1094 0.4138 0.0244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. (0.00186) RY ( 3) C 4 s( 14.54%)p 4.93( 71.74%)d 0.94( 13.72%) 0.0000 0.0216 0.3747 -0.0671 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0274 0.5586 -0.3425 -0.0133 0.0579 -0.5009 -0.1689 -0.0660 0.0000 0.0000 0.0000 0.0000 -0.1871 0.1888 0.0779 0.0335 -0.2160 -0.1126 99. (0.00099) RY ( 4) C 4 s( 18.54%)p 2.26( 41.82%)d 2.14( 39.64%) 0.0000 0.0096 0.3071 -0.2975 0.0504 0.0000 0.0000 0.0000 0.0000 0.0286 -0.3126 0.0607 -0.0868 -0.0124 0.4012 -0.3519 0.1530 0.0000 0.0000 0.0000 0.0000 -0.3448 0.4489 0.0180 0.0427 -0.2713 -0.0141 100. (0.00065) RY ( 5) C 4 s( 0.00%)p 1.00( 14.53%)d 5.88( 85.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0089 0.1085 0.3564 0.0800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7871 -0.0578 -0.4189 0.2373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. (0.00035) RY ( 6) C 4 s( 17.11%)p 3.23( 55.25%)d 1.62( 27.64%) 0.0000 -0.0051 0.4026 0.0747 -0.0576 0.0000 0.0000 0.0000 0.0000 0.0241 -0.2756 -0.3976 -0.3235 -0.0093 0.0241 0.4473 0.1118 0.0000 0.0000 0.0000 0.0000 -0.0887 0.0256 -0.0906 -0.2592 0.3392 -0.2783 102. (0.00017) RY ( 7) C 4 s( 2.42%)p19.58( 47.41%)d20.73( 50.17%) 0.0000 -0.0053 0.0726 0.1310 0.0418 0.0000 0.0000 0.0000 0.0000 -0.0071 0.1480 0.2909 -0.5430 0.0113 0.0573 -0.2506 0.0803 0.0000 0.0000 0.0000 0.0000 0.3010 -0.2240 -0.2430 -0.2783 -0.3271 -0.3428 103. (0.00011) RY ( 8) C 4 s( 16.85%)p 4.00( 67.32%)d 0.94( 15.83%) 0.0000 0.0114 0.3680 -0.0808 -0.1623 0.0000 0.0000 0.0000 0.0000 0.0005 0.1402 0.4569 -0.0391 0.0043 0.1641 0.4788 -0.4325 0.0000 0.0000 0.0000 0.0000 -0.1488 -0.1394 0.1628 0.2304 -0.1857 -0.0514 104. (0.00003) RY ( 9) C 4 s( 30.49%)p 0.20( 6.16%)d 2.08( 63.35%) 105. (0.00000) RY (10) C 4 s( 0.27%)p95.54( 26.06%)d99.99( 73.67%) 106. (0.00000) RY (11) C 4 s( 0.00%)p 1.00( 98.83%)d 0.01( 1.17%) 107. (0.00000) RY (12) C 4 s( 9.27%)p 3.88( 35.91%)d 5.92( 54.82%) 108. (0.00000) RY (13) C 4 s( 27.47%)p 0.70( 19.32%)d 1.94( 53.21%) 109. (0.00000) RY (14) C 4 s( 59.61%)p 0.21( 12.70%)d 0.46( 27.69%) 110. (0.00000) RY (15) C 4 s( 0.00%)p 1.00( 1.60%)d61.36( 98.40%) 111. (0.00000) RY (16) C 4 s( 0.00%)p 1.00( 16.67%)d 5.00( 83.33%) 112. (0.00000) RY (17) C 4 s( 0.00%)p 1.00( 1.11%)d89.04( 98.89%) 113. (0.00000) RY (18) C 4 s( 25.30%)p 1.37( 34.63%)d 1.58( 40.07%) 114. (0.00000) RY (19) C 4 s( 13.15%)p 2.01( 26.41%)d 4.60( 60.45%) 115. (0.00000) RY (20) C 4 s( 51.80%)p 0.30( 15.31%)d 0.63( 32.89%) 116. (0.00000) RY (21) C 4 s( 0.00%)p 1.00( 85.70%)d 0.17( 14.30%) 117. (0.00000) RY (22) C 4 s( 6.54%)p 8.61( 56.33%)d 5.68( 37.13%) 118. (0.00478) RY ( 1) C 5 s( 6.71%)p12.50( 83.89%)d 1.40( 9.40%) 0.0000 -0.0106 0.2352 -0.1080 0.0058 0.0000 0.0000 0.0000 0.0000 0.0102 0.6046 -0.2016 -0.0381 -0.0073 -0.6418 -0.1376 0.0132 0.0000 0.0000 0.0000 0.0000 -0.0234 0.2658 0.0409 0.0860 -0.1052 0.0513 119. (0.00227) RY ( 2) C 5 s( 0.00%)p 1.00( 81.60%)d 0.23( 18.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0353 0.8720 0.2150 -0.0905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0129 -0.1094 0.4138 0.0244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (0.00186) RY ( 3) C 5 s( 14.54%)p 4.93( 71.74%)d 0.94( 13.72%) 0.0000 0.0216 0.3747 -0.0671 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0274 -0.5586 0.3425 0.0133 0.0579 -0.5009 -0.1689 -0.0660 0.0000 0.0000 0.0000 0.0000 0.1871 -0.1888 0.0779 0.0335 -0.2160 -0.1126 121. (0.00099) RY ( 4) C 5 s( 18.54%)p 2.26( 41.82%)d 2.14( 39.64%) 0.0000 0.0096 0.3071 -0.2975 0.0504 0.0000 0.0000 0.0000 0.0000 -0.0286 0.3126 -0.0607 0.0868 -0.0124 0.4012 -0.3519 0.1530 0.0000 0.0000 0.0000 0.0000 0.3448 -0.4489 0.0180 0.0427 -0.2713 -0.0141 122. (0.00065) RY ( 5) C 5 s( 0.00%)p 1.00( 14.53%)d 5.88( 85.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 -0.1085 -0.3564 -0.0800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7871 -0.0578 0.4189 -0.2373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 123. (0.00035) RY ( 6) C 5 s( 17.11%)p 3.23( 55.25%)d 1.62( 27.64%) 0.0000 -0.0051 0.4026 0.0747 -0.0576 0.0000 0.0000 0.0000 0.0000 -0.0241 0.2756 0.3976 0.3235 -0.0093 0.0241 0.4473 0.1118 0.0000 0.0000 0.0000 0.0000 0.0887 -0.0256 -0.0906 -0.2592 0.3392 -0.2783 124. (0.00017) RY ( 7) C 5 s( 2.42%)p19.58( 47.41%)d20.73( 50.17%) 0.0000 -0.0053 0.0726 0.1310 0.0418 0.0000 0.0000 0.0000 0.0000 0.0071 -0.1480 -0.2909 0.5430 0.0113 0.0573 -0.2506 0.0803 0.0000 0.0000 0.0000 0.0000 -0.3010 0.2240 -0.2430 -0.2783 -0.3271 -0.3428 125. (0.00011) RY ( 8) C 5 s( 16.85%)p 4.00( 67.32%)d 0.94( 15.83%) 0.0000 0.0114 0.3680 -0.0808 -0.1623 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.1402 -0.4569 0.0391 0.0043 0.1641 0.4788 -0.4325 0.0000 0.0000 0.0000 0.0000 0.1488 0.1394 0.1628 0.2304 -0.1857 -0.0514 126. (0.00003) RY ( 9) C 5 s( 30.49%)p 0.20( 6.16%)d 2.08( 63.35%) 127. (0.00000) RY (10) C 5 s( 0.27%)p95.54( 26.06%)d99.99( 73.67%) 128. (0.00000) RY (11) C 5 s( 0.00%)p 1.00( 98.83%)d 0.01( 1.17%) 129. (0.00000) RY (12) C 5 s( 49.53%)p 0.44( 21.56%)d 0.58( 28.90%) 130. (0.00000) RY (13) C 5 s( 27.47%)p 0.70( 19.32%)d 1.94( 53.21%) 131. (0.00000) RY (14) C 5 s( 59.61%)p 0.21( 12.70%)d 0.46( 27.69%) 132. (0.00000) RY (15) C 5 s( 0.00%)p 1.00( 1.60%)d61.36( 98.40%) 133. (0.00000) RY (16) C 5 s( 0.00%)p 1.00( 16.67%)d 5.00( 83.33%) 134. (0.00000) RY (17) C 5 s( 0.00%)p 1.00( 1.11%)d89.04( 98.89%) 135. (0.00000) RY (18) C 5 s( 25.30%)p 1.37( 34.63%)d 1.58( 40.07%) 136. (0.00000) RY (19) C 5 s( 13.15%)p 2.01( 26.41%)d 4.60( 60.45%) 137. (0.00000) RY (20) C 5 s( 13.18%)p 2.77( 36.51%)d 3.82( 50.31%) 138. (0.00000) RY (21) C 5 s( 0.00%)p 1.00( 85.70%)d 0.17( 14.30%) 139. (0.00000) RY (22) C 5 s( 4.90%)p10.09( 49.47%)d 9.31( 45.63%) 140. (0.00058) RY ( 1) H 6 s( 82.31%)p 0.21( 17.69%) 0.0109 0.9044 -0.0717 0.0000 0.2850 -0.3093 141. (0.00022) RY ( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 142. (0.00020) RY ( 3) H 6 s( 82.47%)p 0.21( 17.53%) -0.0100 0.2599 0.8701 0.0000 -0.3400 0.2445 143. (0.00005) RY ( 4) H 6 s( 33.82%)p 1.96( 66.18%) 144. (0.00002) RY ( 5) H 6 s( 1.47%)p66.96( 98.53%) 145. (0.00058) RY ( 1) H 7 s( 82.31%)p 0.21( 17.69%) 0.0109 0.9044 -0.0717 0.0000 -0.2850 -0.3093 146. (0.00022) RY ( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 147. (0.00020) RY ( 3) H 7 s( 82.47%)p 0.21( 17.53%) -0.0100 0.2599 0.8701 0.0000 0.3400 0.2445 148. (0.00005) RY ( 4) H 7 s( 33.82%)p 1.96( 66.18%) 149. (0.00002) RY ( 5) H 7 s( 1.47%)p66.96( 98.53%) 150. (0.00096) RY ( 1) H 8 s( 81.79%)p 0.22( 18.21%) 0.0077 0.9035 -0.0398 0.0000 -0.4257 0.0296 151. (0.00052) RY ( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 152. (0.00025) RY ( 3) H 8 s( 95.24%)p 0.05( 4.76%) -0.0024 0.1400 0.9658 0.0000 0.2008 -0.0854 153. (0.00007) RY ( 4) H 8 s( 0.54%)p99.99( 99.46%) 154. (0.00002) RY ( 5) H 8 s( 22.48%)p 3.45( 77.52%) 155. (0.00096) RY ( 1) H 9 s( 81.79%)p 0.22( 18.21%) 0.0077 0.9035 -0.0398 0.0000 0.4257 0.0296 156. (0.00052) RY ( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 157. (0.00025) RY ( 3) H 9 s( 95.24%)p 0.05( 4.76%) -0.0024 0.1400 0.9658 0.0000 -0.2008 -0.0854 158. (0.00007) RY ( 4) H 9 s( 0.54%)p99.99( 99.46%) 159. (0.00002) RY ( 5) H 9 s( 22.48%)p 3.45( 77.52%) 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 =============================================================================== 6. LP ( 1) C 2 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 3 -- -- 90.0 179.7 -- -- -- -- 8. BD ( 1) N 1- C 2 50.4 270.0 46.0 270.0 4.4 126.4 90.0 3.2 9. BD ( 2) N 1- C 2 50.4 270.0 89.8 180.4 89.6 92.6 178.0 86.8 10. BD ( 1) N 1- C 5 164.4 270.0 170.5 270.0 6.1 20.2 90.0 4.5 12. BD ( 1) C 2- N 3 129.6 270.0 126.4 270.0 3.2 46.0 90.0 4.4 13. BD ( 1) N 3- C 4 164.4 90.0 170.5 90.0 6.1 20.2 270.0 4.5 15. BD ( 1) C 4- C 5 90.0 90.0 95.4 90.0 5.4 95.4 270.0 5.4 16. BD ( 2) C 4- C 5 90.0 90.0 89.9 178.6 88.6 89.9 181.4 88.6 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. N 1:- C 2-: N 3 50.1/49.9 3.8157 9 7 10 11 7 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 6. LP ( 1) C 2 21. BD*( 1) N 1- C 5 7.79 0.66 0.064 6. LP ( 1) C 2 22. BD*( 1) N 1- H 9 1.16 0.65 0.024 6. LP ( 1) C 2 24. BD*( 1) N 3- C 4 7.79 0.66 0.064 6. LP ( 1) C 2 25. BD*( 1) N 3- H 8 1.16 0.65 0.024 6. LP ( 1) C 2 30. RY ( 1) N 1 0.85 1.50 0.032 6. LP ( 1) C 2 31. RY ( 2) N 1 0.87 1.42 0.031 6. LP ( 1) C 2 38. RY ( 9) N 1 0.57 4.21 0.044 6. LP ( 1) C 2 52. RY ( 1) C 2 0.77 1.80 0.033 6. LP ( 1) C 2 55. RY ( 4) C 2 2.87 2.74 0.079 6. LP ( 1) C 2 58. RY ( 7) C 2 1.97 2.02 0.056 6. LP ( 1) C 2 61. RY (10) C 2 0.74 3.43 0.045 6. LP ( 1) C 2 64. RY (13) C 2 2.21 4.39 0.088 6. LP ( 1) C 2 66. RY (15) C 2 3.79 7.22 0.148 6. LP ( 1) C 2 71. RY (20) C 2 1.82 3.18 0.068 6. LP ( 1) C 2 73. RY (22) C 2 1.34 4.08 0.066 6. LP ( 1) C 2 74. RY ( 1) N 3 0.85 1.50 0.032 6. LP ( 1) C 2 75. RY ( 2) N 3 0.87 1.42 0.031 6. LP ( 1) C 2 82. RY ( 9) N 3 0.57 4.21 0.044 6. LP ( 1) C 2 99. RY ( 4) C 4 0.64 2.79 0.038 6. LP ( 1) C 2 104. RY ( 9) C 4 1.07 2.54 0.047 6. LP ( 1) C 2 121. RY ( 4) C 5 0.64 2.79 0.038 6. LP ( 1) C 2 126. RY ( 9) C 5 1.07 2.54 0.047 7. LP ( 1) N 3 20. BD*( 2) N 1- C 2 61.02 0.27 0.116 7. LP ( 1) N 3 27. BD*( 2) C 4- C 5 34.85 0.28 0.088 7. LP ( 1) N 3 54. RY ( 3) C 2 1.11 0.93 0.029 7. LP ( 1) N 3 56. RY ( 5) C 2 1.05 3.34 0.053 7. LP ( 1) N 3 97. RY ( 2) C 4 3.64 0.85 0.050 7. LP ( 1) N 3 100. RY ( 5) C 4 0.65 2.13 0.033 7. LP ( 1) N 3 151. RY ( 2) H 8 0.96 2.06 0.040 8. BD ( 1) N 1- C 2 21. BD*( 1) N 1- C 5 0.90 1.12 0.028 8. BD ( 1) N 1- C 2 25. BD*( 1) N 3- H 8 3.44 1.11 0.055 8. BD ( 1) N 1- C 2 29. BD*( 1) C 5- H 6 2.10 1.11 0.043 8. BD ( 1) N 1- C 2 55. RY ( 4) C 2 0.56 3.20 0.038 8. BD ( 1) N 1- C 2 66. RY (15) C 2 0.62 7.68 0.062 8. BD ( 1) N 1- C 2 74. RY ( 1) N 3 0.67 1.96 0.032 8. BD ( 1) N 1- C 2 118. RY ( 1) C 5 2.62 2.18 0.068 8. BD ( 1) N 1- C 2 155. RY ( 1) H 9 0.82 2.54 0.041 9. BD ( 2) N 1- C 2 27. BD*( 2) C 4- C 5 22.68 0.34 0.079 9. BD ( 2) N 1- C 2 119. RY ( 2) C 5 2.46 0.91 0.042 9. BD ( 2) N 1- C 2 156. RY ( 2) H 9 0.68 2.12 0.034 10. BD ( 1) N 1- C 5 23. BD*( 1) C 2- N 3 0.99 1.20 0.031 10. BD ( 1) N 1- C 5 24. BD*( 1) N 3- C 4 0.99 1.12 0.030 10. BD ( 1) N 1- C 5 26. BD*( 1) C 4- C 5 0.75 1.29 0.028 10. BD ( 1) N 1- C 5 28. BD*( 1) C 4- H 7 3.34 1.11 0.054 10. BD ( 1) N 1- C 5 53. RY ( 2) C 2 1.51 1.75 0.046 10. BD ( 1) N 1- C 5 96. RY ( 1) C 4 0.56 2.19 0.031 10. BD ( 1) N 1- C 5 99. RY ( 4) C 4 0.82 3.25 0.046 10. BD ( 1) N 1- C 5 155. RY ( 1) H 9 0.51 2.55 0.032 11. BD ( 1) N 1- H 9 23. BD*( 1) C 2- N 3 0.91 1.14 0.029 11. BD ( 1) N 1- H 9 26. BD*( 1) C 4- C 5 1.29 1.23 0.036 11. BD ( 1) N 1- H 9 52. RY ( 1) C 2 1.14 2.20 0.045 11. BD ( 1) N 1- H 9 118. RY ( 1) C 5 0.82 2.12 0.037 12. BD ( 1) C 2- N 3 22. BD*( 1) N 1- H 9 3.44 1.11 0.055 12. BD ( 1) C 2- N 3 24. BD*( 1) N 3- C 4 0.90 1.12 0.028 12. BD ( 1) C 2- N 3 28. BD*( 1) C 4- H 7 2.10 1.11 0.043 12. BD ( 1) C 2- N 3 30. RY ( 1) N 1 0.67 1.96 0.032 12. BD ( 1) C 2- N 3 55. RY ( 4) C 2 0.56 3.20 0.038 12. BD ( 1) C 2- N 3 66. RY (15) C 2 0.62 7.68 0.062 12. BD ( 1) C 2- N 3 96. RY ( 1) C 4 2.62 2.18 0.068 12. BD ( 1) C 2- N 3 150. RY ( 1) H 8 0.82 2.54 0.041 13. BD ( 1) N 3- C 4 19. BD*( 1) N 1- C 2 0.99 1.20 0.031 13. BD ( 1) N 3- C 4 21. BD*( 1) N 1- C 5 0.99 1.12 0.030 13. BD ( 1) N 3- C 4 26. BD*( 1) C 4- C 5 0.75 1.29 0.028 13. BD ( 1) N 3- C 4 29. BD*( 1) C 5- H 6 3.34 1.11 0.054 13. BD ( 1) N 3- C 4 53. RY ( 2) C 2 1.51 1.75 0.046 13. BD ( 1) N 3- C 4 118. RY ( 1) C 5 0.56 2.19 0.031 13. BD ( 1) N 3- C 4 121. RY ( 4) C 5 0.82 3.25 0.046 13. BD ( 1) N 3- C 4 150. RY ( 1) H 8 0.51 2.55 0.032 14. BD ( 1) N 3- H 8 19. BD*( 1) N 1- C 2 0.91 1.14 0.029 14. BD ( 1) N 3- H 8 26. BD*( 1) C 4- C 5 1.29 1.23 0.036 14. BD ( 1) N 3- H 8 52. RY ( 1) C 2 1.14 2.20 0.045 14. BD ( 1) N 3- H 8 96. RY ( 1) C 4 0.82 2.12 0.037 15. BD ( 1) C 4- C 5 21. BD*( 1) N 1- C 5 0.62 1.05 0.023 15. BD ( 1) C 4- C 5 22. BD*( 1) N 1- H 9 3.10 1.04 0.051 15. BD ( 1) C 4- C 5 24. BD*( 1) N 3- C 4 0.62 1.05 0.023 15. BD ( 1) C 4- C 5 25. BD*( 1) N 3- H 8 3.10 1.04 0.051 15. BD ( 1) C 4- C 5 28. BD*( 1) C 4- H 7 1.46 1.04 0.035 15. BD ( 1) C 4- C 5 29. BD*( 1) C 5- H 6 1.46 1.04 0.035 15. BD ( 1) C 4- C 5 30. RY ( 1) N 1 0.77 1.89 0.034 15. BD ( 1) C 4- C 5 31. RY ( 2) N 1 0.52 1.82 0.027 15. BD ( 1) C 4- C 5 74. RY ( 1) N 3 0.77 1.89 0.034 15. BD ( 1) C 4- C 5 75. RY ( 2) N 3 0.52 1.82 0.027 16. BD ( 2) C 4- C 5 20. BD*( 2) N 1- C 2 10.11 0.30 0.049 16. BD ( 2) C 4- C 5 32. RY ( 3) N 1 1.53 0.76 0.030 16. BD ( 2) C 4- C 5 76. RY ( 3) N 3 1.53 0.76 0.030 17. BD ( 1) C 4- H 7 21. BD*( 1) N 1- C 5 1.54 0.95 0.034 17. BD ( 1) C 4- H 7 23. BD*( 1) C 2- N 3 2.55 1.03 0.046 17. BD ( 1) C 4- H 7 26. BD*( 1) C 4- C 5 1.02 1.12 0.030 17. BD ( 1) C 4- H 7 74. RY ( 1) N 3 0.53 1.79 0.027 17. BD ( 1) C 4- H 7 118. RY ( 1) C 5 0.98 2.01 0.040 17. BD ( 1) C 4- H 7 124. RY ( 7) C 5 0.63 3.33 0.041 18. BD ( 1) C 5- H 6 19. BD*( 1) N 1- C 2 2.55 1.03 0.046 18. BD ( 1) C 5- H 6 24. BD*( 1) N 3- C 4 1.54 0.95 0.034 18. BD ( 1) C 5- H 6 26. BD*( 1) C 4- C 5 1.02 1.12 0.030 18. BD ( 1) C 5- H 6 30. RY ( 1) N 1 0.53 1.79 0.027 18. BD ( 1) C 5- H 6 96. RY ( 1) C 4 0.98 2.01 0.040 18. BD ( 1) C 5- H 6 102. RY ( 7) C 4 0.63 3.33 0.041 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C3H4N2) ------ Lewis -------------------------------------- 1. CR ( 1) N 1 1.99999 -14.36022 2. CR ( 1) C 2 1.99998 -10.18668 3. CR ( 1) N 3 1.99999 -14.36022 4. CR ( 1) C 4 1.99999 -10.20789 5. CR ( 1) C 5 1.99999 -10.20789 6. LP ( 1) C 2 1.92018 -0.23617 21(v),24(v),66(g),55(g) 64(g),58(g),71(g),73(g) 22(v),25(v),104(r),126(r) 31(v),75(v),30(v),74(v) 52(g),61(g),99(r),121(r) 38(v),82(v) 7. LP ( 1) N 3 1.58744 -0.26430 20(v),27(v),97(v),54(v) 56(v),151(v),100(v) 8. BD ( 1) N 1- C 2 1.98381 -0.69634 25(v),118(v),29(v),21(g) 155(v),74(v),66(g),55(g) 9. BD ( 2) N 1- C 2 1.88782 -0.32841 27(v),119(v),156(v) 10. BD ( 1) N 1- C 5 1.98772 -0.70175 28(v),53(v),24(v),23(v) 99(v),26(g),96(v),155(v) 11. BD ( 1) N 1- H 9 1.98962 -0.63669 26(v),52(v),23(v),118(v) 12. BD ( 1) C 2- N 3 1.98381 -0.69634 22(v),96(v),28(v),24(g) 150(v),30(v),66(g),55(g) 13. BD ( 1) N 3- C 4 1.98772 -0.70175 29(v),53(v),21(v),19(v) 121(v),26(g),118(v),150(v) 14. BD ( 1) N 3- H 8 1.98962 -0.63669 26(v),52(v),19(v),96(v) 15. BD ( 1) C 4- C 5 1.98020 -0.62980 22(v),25(v),28(g),29(g) 30(v),74(v),21(g),24(g) 31(v),75(v) 16. BD ( 2) C 4- C 5 1.90586 -0.28555 20(v),32(v),76(v) 17. BD ( 1) C 4- H 7 1.98525 -0.52600 23(v),21(v),26(g),118(v) 124(v),74(v) 18. BD ( 1) C 5- H 6 1.98525 -0.52600 19(v),24(v),26(g),96(v) 102(v),30(v) ------ non-Lewis ---------------------------------- 19. BD*( 1) N 1- C 2 0.00996 0.49982 20. BD*( 2) N 1- C 2 0.34042 0.01033 21. BD*( 1) N 1- C 5 0.03711 0.42108 22. BD*( 1) N 1- H 9 0.01794 0.41039 23. BD*( 1) C 2- N 3 0.00996 0.49982 24. BD*( 1) N 3- C 4 0.03711 0.42108 25. BD*( 1) N 3- H 8 0.01794 0.41039 26. BD*( 1) C 4- C 5 0.00964 0.59303 27. BD*( 2) C 4- C 5 0.26258 0.01276 28. BD*( 1) C 4- H 7 0.01148 0.41075 29. BD*( 1) C 5- H 6 0.01148 0.41075 30. RY ( 1) N 1 0.00393 1.26071 31. RY ( 2) N 1 0.00316 1.18703 32. RY ( 3) N 1 0.00241 0.47259 33. RY ( 4) N 1 0.00067 1.68782 34. RY ( 5) N 1 0.00049 1.98753 35. RY ( 6) N 1 0.00032 1.53653 36. RY ( 7) N 1 0.00010 2.36806 37. RY ( 8) N 1 0.00005 2.60813 38. RY ( 9) N 1 0.00002 3.97206 39. RY (10) N 1 0.00000 3.16840 40. RY (11) N 1 0.00000 0.81186 41. RY (12) N 1 0.00000 5.00277 42. RY (13) N 1 0.00000 7.21221 43. RY (14) N 1 0.00000 1.24222 44. RY (15) N 1 0.00000 4.84322 45. RY (16) N 1 0.00000 3.75013 46. RY (17) N 1 0.00000 4.44350 47. RY (18) N 1 0.00000 22.49574 48. RY (19) N 1 0.00000 6.52030 49. RY (20) N 1 0.00000 4.83735 50. RY (21) N 1 0.00000 4.64180 51. RY (22) N 1 0.00000 2.79271 52. RY ( 1) C 2 0.00305 1.55966 53. RY ( 2) C 2 0.00244 1.04649 54. RY ( 3) C 2 0.00172 0.66359 55. RY ( 4) C 2 0.00101 2.50319 56. RY ( 5) C 2 0.00070 3.07857 57. RY ( 6) C 2 0.00043 0.81605 58. RY ( 7) C 2 0.00022 1.78599 59. RY ( 8) C 2 0.00005 1.42299 60. RY ( 9) C 2 0.00000 3.37040 61. RY (10) C 2 0.00000 3.19471 62. RY (11) C 2 0.00000 2.24001 63. RY (12) C 2 0.00000 2.38505 64. RY (13) C 2 0.00000 4.15575 65. RY (14) C 2 0.00000 1.20917 66. RY (15) C 2 0.00000 6.98348 67. RY (16) C 2 0.00000 1.29282 68. RY (17) C 2 0.00000 3.07103 69. RY (18) C 2 0.00000 2.25420 70. RY (19) C 2 0.00000 2.10881 71. RY (20) C 2 0.00000 2.94441 72. RY (21) C 2 0.00000 0.63202 73. RY (22) C 2 0.00000 3.83908 74. RY ( 1) N 3 0.00393 1.26071 75. RY ( 2) N 3 0.00316 1.18703 76. RY ( 3) N 3 0.00241 0.47220 77. RY ( 4) N 3 0.00065 1.68829 78. RY ( 5) N 3 0.00049 1.98753 79. RY ( 6) N 3 0.00032 1.53653 80. RY ( 7) N 3 0.00010 2.36806 81. RY ( 8) N 3 0.00005 2.60813 82. RY ( 9) N 3 0.00002 3.97206 83. RY (10) N 3 0.00000 3.16840 84. RY (11) N 3 0.00000 2.79271 85. RY (12) N 3 0.00000 27.48806 86. RY (13) N 3 0.00000 0.92562 87. RY (14) N 3 0.00000 4.66380 88. RY (15) N 3 0.00000 1.13747 89. RY (16) N 3 0.00000 4.84810 90. RY (17) N 3 0.00000 3.73649 91. RY (18) N 3 0.00000 4.44325 92. RY (19) N 3 0.00000 4.83732 93. RY (20) N 3 0.00000 4.07657 94. RY (21) N 3 0.00000 4.64180 95. RY (22) N 3 0.00000 5.00262 96. RY ( 1) C 4 0.00478 1.48368 97. RY ( 2) C 4 0.00227 0.58269 98. RY ( 3) C 4 0.00186 0.95742 99. RY ( 4) C 4 0.00099 2.55100 100. RY ( 5) C 4 0.00065 1.86444 101. RY ( 6) C 4 0.00035 1.61624 102. RY ( 7) C 4 0.00017 2.80411 103. RY ( 8) C 4 0.00011 2.03521 104. RY ( 9) C 4 0.00003 2.30705 105. RY (10) C 4 0.00000 3.02602 106. RY (11) C 4 0.00000 2.45398 107. RY (12) C 4 0.00000 3.44923 108. RY (13) C 4 0.00000 3.15071 109. RY (14) C 4 0.00000 11.45917 110. RY (15) C 4 0.00000 2.47058 111. RY (16) C 4 0.00000 1.64621 112. RY (17) C 4 0.00000 2.37978 113. RY (18) C 4 0.00000 2.71487 114. RY (19) C 4 0.00000 2.50361 115. RY (20) C 4 0.00000 9.75996 116. RY (21) C 4 0.00000 0.82998 117. RY (22) C 4 0.00000 2.23004 118. RY ( 1) C 5 0.00478 1.48368 119. RY ( 2) C 5 0.00227 0.58269 120. RY ( 3) C 5 0.00186 0.95742 121. RY ( 4) C 5 0.00099 2.55100 122. RY ( 5) C 5 0.00065 1.86444 123. RY ( 6) C 5 0.00035 1.61624 124. RY ( 7) C 5 0.00017 2.80411 125. RY ( 8) C 5 0.00011 2.03521 126. RY ( 9) C 5 0.00003 2.30705 127. RY (10) C 5 0.00000 3.02602 128. RY (11) C 5 0.00000 2.45398 129. RY (12) C 5 0.00000 9.54967 130. RY (13) C 5 0.00000 3.15071 131. RY (14) C 5 0.00000 11.45915 132. RY (15) C 5 0.00000 2.47058 133. RY (16) C 5 0.00000 1.64621 134. RY (17) C 5 0.00000 2.37978 135. RY (18) C 5 0.00000 2.71486 136. RY (19) C 5 0.00000 2.50361 137. RY (20) C 5 0.00000 3.24004 138. RY (21) C 5 0.00000 0.82998 139. RY (22) C 5 0.00000 2.64954 140. RY ( 1) H 6 0.00058 1.20874 141. RY ( 2) H 6 0.00022 1.80769 142. RY ( 3) H 6 0.00020 2.14528 143. RY ( 4) H 6 0.00005 2.13003 144. RY ( 5) H 6 0.00002 2.13565 145. RY ( 1) H 7 0.00058 1.20874 146. RY ( 2) H 7 0.00022 1.80769 147. RY ( 3) H 7 0.00020 2.14528 148. RY ( 4) H 7 0.00005 2.13003 149. RY ( 5) H 7 0.00002 2.13565 150. RY ( 1) H 8 0.00096 1.84419 151. RY ( 2) H 8 0.00052 1.79378 152. RY ( 3) H 8 0.00025 1.49487 153. RY ( 4) H 8 0.00007 2.19658 154. RY ( 5) H 8 0.00002 2.47609 155. RY ( 1) H 9 0.00096 1.84419 156. RY ( 2) H 9 0.00052 1.79378 157. RY ( 3) H 9 0.00025 1.49487 158. RY ( 4) H 9 0.00007 2.19658 159. RY ( 5) H 9 0.00002 2.47609 ------------------------------- Total Lewis 35.17423 ( 97.7062%) Valence non-Lewis 0.76564 ( 2.1268%) Rydberg non-Lewis 0.06013 ( 0.1670%) ------------------------------- Total unit 1 36.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 1 3 1 END BOND D 1 2 S 1 5 S 1 9 S 2 3 S 3 4 S 3 8 D 4 5 S 4 7 S 5 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2045656 words of 99911877 available 10 candidate reference structure(s) calculated by SR LEWIS 0 candidate reference structure(s) added by SR HBRES Initial loops searched 12 bonding pattern(s); 2 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 Reference 1: rho*=0.82577, f(w)=0.97142 converged after 58 iterations Reference 2: rho*=0.82577, f(w)=0.97142 converged after 58 iterations Multi-ref( 2): D(W)=0.06434, F(W)=0.12092 converged after 215 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.50000 0.82577 0.04945 0.97142 0.97944 0.97944 2 0.50000 0.82577 0.04945 0.97142 0.97944 0.97944 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 ---- --- --- --- --- --- --- --- --- --- 1. N 0 2 0 0 1 0 0 0 1 2. C 2 1 1 0 0 0 0 0 0 3. N 0 1 1 1 0 0 0 1 0 4. C 0 0 1 0 2 0 1 0 0 5. C 1 0 0 2 0 1 0 0 0 6. H 0 0 0 0 1 0 0 0 0 7. H 0 0 0 1 0 0 0 0 0 8. H 0 0 1 0 0 0 0 0 0 9. H 1 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 36.51 2* 36.51 ( N 1- C 2), C 2- N 3, N 1, ( N 3) 3 4.12 N 3- C 4, ( C 4- C 5), ( N 3), C 5 4 4.12 ( N 1- C 2), N 1- C 5, C 2- N 3, ( C 4- C 5), ( N 3), C 4 5 2.63 ( N 1- C 2), N 1- C 5, ( C 4- C 5), C 4 6 2.63 ( N 1- C 2), N 3- C 4, ( C 4- C 5), N 1, ( N 3), C 5 7 2.17 ( N 1- C 2), N 1- C 5, ( C 4- C 5), C 2 8 2.17 ( N 1- C 2), N 3- C 4, ( C 4- C 5), N 1, C 2, ( N 3) 9 0.96 N 1- C 2, ( N 1- C 5), ( C 2), C 5 10 0.96 C 2- N 3, ( N 3- C 4), ( C 2), C 4 11 0.96 ( N 1- C 5), C 2- N 3, N 1, ( C 2), ( N 3), C 5 12 0.96 ( N 1- C 2), C 2- N 3, C 2- N 3, ( N 3- C 4), N 1, ( C 2), ( N 3), C 4 13 0.31 ( N 1- C 2), C 2- N 3, ( N 3- H 8), H 8 14 0.31 N 1- C 2, ( N 1- H 9), ( C 2- N 3), H 9 15 0.31 ( N 1- C 2), ( N 1- C 2), C 2- N 3, C 2- N 3, ( N 3- H 8), N 1, ( N 3), H 8 16 0.31 ( N 1- H 9), N 1, ( N 3), H 9 17 0.29 ( C 2- N 3), N 3- C 4, ( C 4- H 7), C 2 18 0.29 ( N 1- C 2), N 1- C 5, ( C 5- H 6), C 2 19 0.29 ( N 1- C 2), N 3- C 4, ( C 4- H 7), N 1, C 2, ( N 3) 20 0.29 ( N 1- C 2), ( N 1- C 2), N 1- C 5, C 2- N 3, ( C 5- H 6), N 1, C 2, ( N 3) 21 0.26 ( N 1- C 5), C 4- C 5, ( C 4- H 7), H 7 22 0.26 ( N 3- C 4), C 4- C 5, ( C 5- H 6), H 6 23 0.26 ( N 1- C 2), ( N 1- C 5), C 2- N 3, C 4- C 5, ( C 4- H 7), N 1, ( N 3), H 7 24 0.26 ( N 1- C 2), C 2- N 3, ( N 3- C 4), C 4- C 5, ( C 5- H 6), N 1, ( N 3), H 6 25 0.18 N 1- C 5, ( N 1- H 9), ( C 4- C 5), H 9 26 0.18 N 3- C 4, ( N 3- H 8), ( C 4- C 5), H 8 27 0.18 ( N 1- C 2), N 1- C 5, ( N 1- H 9), C 2- N 3, ( C 4- C 5), N 1, ( N 3), H 9 28 0.18 ( N 1- C 2), C 2- N 3, N 3- C 4, ( N 3- H 8), ( C 4- C 5), N 1, ( N 3), H 8 29 0.16 N 1- C 5, ( N 1- H 9), ( C 4- C 5), C 4 30 0.16 N 3- C 4, ( N 3- H 8), ( C 4- C 5), C 5 31 0.16 ( N 1- C 2), N 1- C 5, ( N 1- H 9), C 2- N 3, ( C 4- C 5), N 1, ( N 3), C 4 32 0.16 ( N 1- C 2), C 2- N 3, N 3- C 4, ( N 3- H 8), ( C 4- C 5), N 1, ( N 3), C 5 33-52 0.48 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. N t 0.4594 1.4651 0.0000 0.0000 1.0775 0.0000 0.0000 0.0000 0.9865 c --- 0.8143 0.0000 0.0000 0.7490 0.0000 0.0000 0.0000 0.5718 i --- 0.6508 0.0000 0.0000 0.3285 0.0000 0.0000 0.0000 0.4147 2. C t 1.4651 1.0160 1.4651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8143 --- 0.8143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.6508 --- 0.6508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. N t 0.0000 1.4651 0.4594 1.0775 0.0000 0.0000 0.0000 0.9865 0.0000 c 0.0000 0.8143 --- 0.7490 0.0000 0.0000 0.0000 0.5718 0.0000 i 0.0000 0.6508 --- 0.3285 0.0000 0.0000 0.0000 0.4147 0.0000 4. C t 0.0000 0.0000 1.0775 0.0908 1.8181 0.0000 0.9869 0.0000 0.0000 c 0.0000 0.0000 0.7490 --- 1.8064 0.0000 0.7704 0.0000 0.0000 i 0.0000 0.0000 0.3285 --- 0.0117 0.0000 0.2165 0.0000 0.0000 5. C t 1.0775 0.0000 0.0000 1.8181 0.0908 0.9869 0.0000 0.0000 0.0000 c 0.7490 0.0000 0.0000 1.8064 --- 0.7704 0.0000 0.0000 0.0000 i 0.3285 0.0000 0.0000 0.0117 --- 0.2165 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.9869 0.0066 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7704 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2165 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0066 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7704 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2165 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.9865 0.0000 0.0000 0.0000 0.0000 0.0102 0.0000 c 0.0000 0.0000 0.5718 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.4147 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.9865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0102 c 0.5718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.4147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. N 3.5291 2.1351 1.3940 2. C 2.9301 1.6286 1.3016 3. N 3.5291 2.1351 1.3940 4. C 3.8825 3.3258 0.5567 5. C 3.8825 3.3258 0.5567 6. H 0.9869 0.7704 0.2165 7. H 0.9869 0.7704 0.2165 8. H 0.9865 0.5718 0.4147 9. H 0.9865 0.5718 0.4147 $NRTSTR STR ! Wgt = 36.51% LONE 2 1 3 1 END BOND D 1 2 S 1 5 S 1 9 S 2 3 S 3 4 S 3 8 D 4 5 S 4 7 S 5 6 END END STR ! Wgt = 36.51% LONE 1 1 2 1 END BOND S 1 2 S 1 5 S 1 9 D 2 3 S 3 4 S 3 8 D 4 5 S 4 7 S 5 6 END END $END Maximum scratch memory used by NBO was 2255352 words Maximum scratch memory used by G09NBO was 141202 words Read Unf file /scratch/webmo-13362/125037/Gau-10890.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Singlet imidazolin-2-ylidene NAtoms= 9 NBasis= 159 NBsUse= 159 ICharg= 0 Multip= 1 NE= 36 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= 9 LenBuf= 4000 N= 9 0 0 0 0 Recovered energy= -226.245800364 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-311+G(2d,p)\C3H4N2\ZDANOVSKAIA\31-May -2017\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Co nnectivity\\Singlet imidazolin-2-ylidene\\0,1\N\C,1,1.362442393\N,2,1. 362442393,1,100.7647885\C,3,1.390207423,2,113.9981923,1,0.,0\C,1,1.390 207423,2,113.9981923,3,0.,0\H,5,1.076172414,1,123.6602401,2,180.,0\H,4 ,1.076172414,5,130.7203465,1,180.,0\H,3,1.005819567,4,124.3443839,5,18 0.,0\H,1,1.005819567,2,121.6574239,3,180.,0\\Version=EM64L-G09RevD.01\ State=1-A1\HF=-226.2458004\RMSD=9.025e-10\Dipole=0.9186041,0.,-0.76041 1\Quadrupole=0.377761,-2.8960407,2.5182797,0.,5.6292892,0.\PG=C02V [C2 (C1),SGV(C2H4N2)]\\@ MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 0 hours 0 minutes 59.1 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 31 20:10:43 2017.