Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/125040/Gau-13371.inp" -scrdir="/scratch/webmo-13362/125040/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13372. 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. 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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; ---------------------------- Triplet imidazolin-2-ylidene ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 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 1.40608 B2 1.40608 B3 1.42094 B4 1.42094 B5 1.079 B6 1.079 B7 1.02209 B8 1.02209 A1 112.3812 A2 102.82505 A3 102.82505 A4 120.75956 A5 128.59049 A6 116.34642 A7 119.61678 D1 -10.01628 D2 10.01628 D3 169.69494 D4 175.18867 D5 -126.78392 D6 -120.7495 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 1.406076 3 7 0 1.300158 0.000000 1.941463 4 6 0 2.111321 -0.240976 0.799963 5 6 0 1.364377 -0.240976 -0.315413 6 1 0 1.665991 -0.462682 -1.327405 7 1 0 3.161925 -0.462682 0.906402 8 1 0 1.594237 0.763633 2.553876 9 1 0 -0.454305 0.763633 -0.505113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.406076 0.000000 3 N 2.336598 1.406076 0.000000 4 C 2.270614 2.209778 1.420943 0.000000 5 C 1.420943 2.209778 2.270614 1.342382 0.000000 6 H 2.179817 3.234427 3.321657 2.184757 1.079005 7 H 3.321657 3.234427 2.179817 1.079005 2.184757 8 H 3.105964 2.107646 1.022090 2.086344 3.048754 9 H 1.022090 2.107646 3.105964 3.048754 2.086344 6 7 8 9 6 H 0.000000 7 H 2.688440 0.000000 8 H 4.071037 2.583731 0.000000 9 H 2.583731 4.071037 3.681568 0.000000 Stoichiometry C3H4N2(3) Framework group CS[SG(C),X(C2H4N2)] Deg. of freedom 11 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 7 0 -0.013218 -0.423168 1.168299 2 6 0 -0.154852 -1.192627 0.000000 3 7 0 -0.013218 -0.423168 -1.168299 4 6 0 -0.013218 0.907983 -0.671191 5 6 0 -0.013218 0.907983 0.671191 6 1 0 -0.083956 1.748387 1.344220 7 1 0 -0.083956 1.748387 -1.344220 8 1 0 0.720344 -0.656232 -1.840784 9 1 0 0.720344 -0.656232 1.840784 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0745986 8.3079901 4.6641559 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 91 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 74 symmetry adapted basis functions of A" symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 19 alpha electrons 17 beta electrons nuclear repulsion energy 160.1704952482 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= 3.50D-05 NBF= 85 74 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 85 74 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: Alpha Orbitals: Occupied (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') Virtual (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") Beta Orbitals: Occupied (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (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 3-A'. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=121517171. 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(UB3LYP) = -226.112925160 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0038 = 0.0000 = 0.0000 = 1.0000 = 2.0081 S= 1.0027 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0081, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') Virtual (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") Beta Orbitals: Occupied (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (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 3-A'. Alpha occ. eigenvalues -- -14.34616 -14.34615 -10.23193 -10.20718 -10.20637 Alpha occ. eigenvalues -- -1.00404 -0.89135 -0.74804 -0.63491 -0.59772 Alpha occ. eigenvalues -- -0.53503 -0.49703 -0.47171 -0.42910 -0.39671 Alpha occ. eigenvalues -- -0.30367 -0.29679 -0.25792 -0.13174 Alpha virt. eigenvalues -- -0.00103 0.00832 0.02024 0.02616 0.04642 Alpha virt. eigenvalues -- 0.05038 0.06283 0.07799 0.08709 0.09015 Alpha virt. eigenvalues -- 0.11075 0.12985 0.14841 0.15140 0.16437 Alpha virt. eigenvalues -- 0.16545 0.18138 0.18498 0.19740 0.21172 Alpha virt. eigenvalues -- 0.21691 0.22920 0.23737 0.25304 0.25375 Alpha virt. eigenvalues -- 0.26684 0.32567 0.33509 0.38398 0.41487 Alpha virt. eigenvalues -- 0.45093 0.47035 0.47540 0.51895 0.53865 Alpha virt. eigenvalues -- 0.54465 0.59520 0.60207 0.60707 0.62544 Alpha virt. eigenvalues -- 0.63908 0.65119 0.67353 0.70568 0.72289 Alpha virt. eigenvalues -- 0.73488 0.74393 0.76596 0.77358 0.79171 Alpha virt. eigenvalues -- 0.81238 0.84888 0.86422 0.88046 0.93012 Alpha virt. eigenvalues -- 0.93134 0.96951 1.09710 1.13898 1.17541 Alpha virt. eigenvalues -- 1.18401 1.19537 1.21324 1.22784 1.29566 Alpha virt. eigenvalues -- 1.32322 1.34393 1.35060 1.39538 1.41486 Alpha virt. eigenvalues -- 1.48191 1.53504 1.53807 1.67236 1.69177 Alpha virt. eigenvalues -- 1.71066 1.77669 1.80049 1.86231 1.86819 Alpha virt. eigenvalues -- 1.93630 2.02011 2.02472 2.05281 2.11108 Alpha virt. eigenvalues -- 2.26486 2.39649 2.42246 2.54598 2.55838 Alpha virt. eigenvalues -- 2.63337 2.66240 2.70713 2.72125 2.78034 Alpha virt. eigenvalues -- 2.92048 2.95234 3.03660 3.06153 3.08132 Alpha virt. eigenvalues -- 3.12340 3.26052 3.29242 3.31984 3.32284 Alpha virt. eigenvalues -- 3.36694 3.39663 3.42778 3.43270 3.48004 Alpha virt. eigenvalues -- 3.50534 3.55573 3.61059 3.63166 3.66021 Alpha virt. eigenvalues -- 3.66681 3.85022 3.97766 4.03127 4.08742 Alpha virt. eigenvalues -- 4.54489 4.65494 4.86777 4.87883 4.94151 Alpha virt. eigenvalues -- 5.06146 5.06435 5.08135 5.11310 5.15806 Alpha virt. eigenvalues -- 5.21022 5.27996 5.35803 5.36847 5.38865 Alpha virt. eigenvalues -- 23.74970 23.86202 24.14089 35.53848 35.61438 Beta occ. eigenvalues -- -14.34163 -14.34162 -10.20642 -10.20562 -10.20431 Beta occ. eigenvalues -- -0.98972 -0.88152 -0.73566 -0.61217 -0.59096 Beta occ. eigenvalues -- -0.51135 -0.48435 -0.46009 -0.42188 -0.38035 Beta occ. eigenvalues -- -0.28444 -0.23674 Beta virt. eigenvalues -- -0.10924 -0.00836 0.01080 0.01518 0.02307 Beta virt. eigenvalues -- 0.03004 0.04728 0.05427 0.07082 0.08064 Beta virt. eigenvalues -- 0.08817 0.09458 0.11068 0.13492 0.14832 Beta virt. eigenvalues -- 0.15467 0.16512 0.17240 0.18757 0.18764 Beta virt. eigenvalues -- 0.20179 0.21341 0.22203 0.24374 0.24718 Beta virt. eigenvalues -- 0.25769 0.25819 0.26888 0.33403 0.36000 Beta virt. eigenvalues -- 0.39515 0.42376 0.45838 0.47970 0.49240 Beta virt. eigenvalues -- 0.54169 0.54808 0.56041 0.60658 0.61239 Beta virt. eigenvalues -- 0.61648 0.64162 0.64649 0.67045 0.68110 Beta virt. eigenvalues -- 0.71467 0.73216 0.74162 0.75180 0.77205 Beta virt. eigenvalues -- 0.77838 0.81163 0.81415 0.87070 0.87522 Beta virt. eigenvalues -- 0.91274 0.93419 0.94144 0.99022 1.10004 Beta virt. eigenvalues -- 1.15098 1.18458 1.19476 1.20781 1.22416 Beta virt. eigenvalues -- 1.24497 1.30319 1.33768 1.36511 1.38392 Beta virt. eigenvalues -- 1.39638 1.42207 1.48961 1.55199 1.55383 Beta virt. eigenvalues -- 1.67756 1.70066 1.72012 1.78652 1.81027 Beta virt. eigenvalues -- 1.87429 1.87505 1.94739 2.03141 2.03352 Beta virt. eigenvalues -- 2.06260 2.11799 2.27421 2.39992 2.42947 Beta virt. eigenvalues -- 2.55494 2.57830 2.64763 2.67133 2.71205 Beta virt. eigenvalues -- 2.72749 2.78820 2.95509 2.96996 3.06613 Beta virt. eigenvalues -- 3.07177 3.09677 3.13192 3.27474 3.30309 Beta virt. eigenvalues -- 3.33954 3.35099 3.40812 3.45272 3.45706 Beta virt. eigenvalues -- 3.50025 3.50801 3.52020 3.62011 3.63479 Beta virt. eigenvalues -- 3.64126 3.67049 3.68662 3.85407 3.98241 Beta virt. eigenvalues -- 4.04538 4.09793 4.54745 4.66812 4.87492 Beta virt. eigenvalues -- 4.88840 4.95501 5.07421 5.07824 5.09611 Beta virt. eigenvalues -- 5.12381 5.16392 5.22102 5.29170 5.36685 Beta virt. eigenvalues -- 5.37629 5.40414 23.75573 23.88842 24.14180 Beta virt. eigenvalues -- 35.54344 35.61933 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.34616 -14.34615 -10.23193 -10.20718 -10.20637 1 1 N 1S 0.39413 0.39413 -0.00004 -0.00002 0.00003 2 2S 0.32924 0.32930 -0.00011 -0.00005 0.00013 3 2PX 0.00040 0.00041 -0.00009 -0.00002 0.00003 4 2PY 0.00010 0.00006 -0.00031 0.00032 -0.00018 5 2PZ -0.00043 -0.00054 -0.00046 -0.00018 0.00011 6 3S 0.01219 0.01195 0.00150 0.00079 -0.00126 7 3PX 0.00056 0.00052 0.00025 0.00007 -0.00009 8 3PY -0.00001 0.00011 0.00070 -0.00061 -0.00015 9 3PZ 0.00001 0.00058 0.00097 0.00062 0.00003 10 4S -0.01194 -0.01404 -0.00472 -0.00423 -0.00143 11 4PX 0.00135 0.00078 0.00165 0.00119 -0.00061 12 4PY -0.00287 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0.00071 53 7D+2 0.00000 -0.00042 0.00049 -0.00121 0.00000 54 7D-2 0.00000 0.00050 0.00004 -0.00005 0.00000 55 3 N 1S -0.39413 0.39413 -0.00004 -0.00002 -0.00003 56 2S -0.32924 0.32930 -0.00011 -0.00005 -0.00013 57 2PX -0.00040 0.00041 -0.00009 -0.00002 -0.00003 58 2PY -0.00010 0.00006 -0.00031 0.00032 0.00018 59 2PZ -0.00043 0.00054 0.00046 0.00018 0.00011 60 3S -0.01219 0.01195 0.00150 0.00079 0.00126 61 3PX -0.00056 0.00052 0.00025 0.00007 0.00009 62 3PY 0.00001 0.00011 0.00070 -0.00061 0.00015 63 3PZ 0.00001 -0.00058 -0.00097 -0.00062 0.00003 64 4S 0.01194 -0.01404 -0.00472 -0.00423 0.00143 65 4PX -0.00135 0.00078 0.00165 0.00119 0.00061 66 4PY 0.00287 -0.00098 0.00331 -0.00205 -0.00198 67 4PZ 0.00474 -0.00593 -0.00509 -0.00228 -0.00072 68 5S -0.00117 -0.00156 0.00426 0.00450 0.00805 69 5PX 0.00122 -0.00079 -0.00058 0.00034 0.00052 70 5PY -0.00258 -0.00104 -0.00296 0.00085 0.00265 71 5PZ -0.00134 0.00062 0.00344 0.00072 0.00212 72 6D 0 -0.00015 0.00013 0.00027 -0.00003 0.00006 73 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0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 150 3S 0.00000 -0.00002 0.00007 0.00000 0.00000 151 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 9 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 155 2S -0.00001 -0.00002 0.00011 0.00000 -0.00001 156 3S 0.00005 0.00066 0.00131 -0.00003 -0.00003 157 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000 158 4PY 0.00000 -0.00001 -0.00007 0.00000 0.00000 159 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 4PZ 0.00089 142 7 H 1S 0.00000 0.08241 143 2S -0.00001 0.08553 0.17902 144 3S -0.00005 0.01201 0.03826 0.01896 145 4PX 0.00000 0.00000 0.00000 0.00000 0.00061 146 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 8 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 149 2S 0.00000 -0.00001 -0.00002 0.00011 0.00000 150 3S 0.00000 0.00005 0.00066 0.00131 -0.00003 151 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000 152 4PY 0.00000 0.00000 -0.00001 -0.00007 0.00000 153 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 156 3S -0.00001 0.00000 -0.00002 0.00007 0.00000 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 146 147 148 149 150 146 4PY 0.00132 147 4PZ 0.00000 0.00089 148 8 H 1S 0.00000 0.00000 0.08170 149 2S -0.00001 0.00000 0.08091 0.16555 150 3S -0.00003 -0.00001 0.01158 0.04116 0.06807 151 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00007 155 2S 0.00000 0.00000 0.00000 0.00000 0.00062 156 3S 0.00000 0.00000 0.00007 0.00062 0.00464 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 0.00003 151 152 153 154 155 151 4PX 0.00183 152 4PY 0.00000 0.00057 153 4PZ 0.00000 0.00000 0.00191 154 9 H 1S 0.00000 0.00000 0.00000 0.08170 155 2S 0.00000 0.00000 0.00000 0.08091 0.16555 156 3S 0.00000 0.00000 0.00003 0.01158 0.04116 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 0.06807 157 4PX 0.00000 0.00183 158 4PY 0.00000 0.00000 0.00057 159 4PZ 0.00000 0.00000 0.00000 0.00191 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.09460 0.54739 0.54721 0.00018 2 2S 0.89638 0.44806 0.44833 -0.00027 3 2PX 0.29200 0.15653 0.13546 0.02107 4 2PY 0.23581 0.12223 0.11358 0.00865 5 2PZ 0.27059 0.13654 0.13405 0.00248 6 3S 0.86588 0.44620 0.41968 0.02652 7 3PX 0.63271 0.33386 0.29885 0.03501 8 3PY 0.55478 0.28480 0.26998 0.01481 9 3PZ 0.60866 0.30614 0.30252 0.00362 10 4S 0.62818 0.31106 0.31712 -0.00606 11 4PX 0.45688 0.22517 0.23171 -0.00653 12 4PY 0.29827 0.14378 0.15449 -0.01072 13 4PZ 0.36809 0.18123 0.18686 -0.00564 14 5S -0.10645 -0.06549 -0.04096 -0.02454 15 5PX 0.02644 0.00665 0.01980 -0.01315 16 5PY -0.02240 -0.01555 -0.00685 -0.00870 17 5PZ 0.02834 0.01269 0.01565 -0.00296 18 6D 0 0.00100 0.00062 0.00038 0.00024 19 6D+1 0.00165 0.00109 0.00056 0.00053 20 6D-1 0.00204 0.00103 0.00101 0.00002 21 6D+2 0.00149 0.00084 0.00064 0.00020 22 6D-2 0.00076 0.00041 0.00035 0.00006 23 7D 0 0.00872 0.00577 0.00295 0.00282 24 7D+1 0.01515 0.01108 0.00407 0.00701 25 7D-1 0.01423 0.00710 0.00713 -0.00003 26 7D+2 0.00894 0.00609 0.00285 0.00325 27 7D-2 0.01507 0.00815 0.00692 0.00123 28 2 C 1S 1.10367 0.55214 0.55153 0.00061 29 2S 0.88522 0.44175 0.44347 -0.00171 30 2PX 0.24104 0.19957 0.04147 0.15809 31 2PY 0.17829 0.15584 0.02244 0.13340 32 2PZ 0.18766 0.09651 0.09116 0.00535 33 3S 0.76526 0.45659 0.30867 0.14792 34 3PX 0.51218 0.41035 0.10184 0.30851 35 3PY 0.39202 0.33660 0.05542 0.28117 36 3PZ 0.42654 0.22229 0.20425 0.01804 37 4S 0.49407 0.34100 0.15307 0.18793 38 4PX 0.36677 0.29112 0.07564 0.21548 39 4PY 0.15598 0.15042 0.00556 0.14486 40 4PZ 0.08856 0.04591 0.04264 0.00327 41 5S 0.13628 0.10364 0.03264 0.07099 42 5PX 0.03036 0.02248 0.00788 0.01459 43 5PY 0.01871 0.01314 0.00557 0.00757 44 5PZ 0.00646 0.00255 0.00391 -0.00136 45 6D 0 0.00529 0.00292 0.00237 0.00054 46 6D+1 0.00309 0.00157 0.00152 0.00005 47 6D-1 0.00849 0.00390 0.00459 -0.00069 48 6D+2 0.00128 0.00060 0.00069 -0.00009 49 6D-2 0.00160 0.00069 0.00091 -0.00022 50 7D 0 0.03107 0.01805 0.01301 0.00504 51 7D+1 0.02787 0.01434 0.01353 0.00081 52 7D-1 0.02307 0.01141 0.01166 -0.00026 53 7D+2 0.00776 0.00401 0.00375 0.00026 54 7D-2 0.01027 0.00518 0.00508 0.00010 55 3 N 1S 1.09460 0.54739 0.54721 0.00018 56 2S 0.89638 0.44806 0.44833 -0.00027 57 2PX 0.29200 0.15653 0.13546 0.02107 58 2PY 0.23581 0.12223 0.11358 0.00865 59 2PZ 0.27059 0.13654 0.13405 0.00248 60 3S 0.86588 0.44620 0.41968 0.02652 61 3PX 0.63271 0.33386 0.29885 0.03501 62 3PY 0.55478 0.28480 0.26998 0.01481 63 3PZ 0.60866 0.30614 0.30252 0.00362 64 4S 0.62818 0.31106 0.31712 -0.00606 65 4PX 0.45688 0.22517 0.23171 -0.00653 66 4PY 0.29827 0.14378 0.15449 -0.01072 67 4PZ 0.36809 0.18123 0.18686 -0.00564 68 5S -0.10645 -0.06549 -0.04096 -0.02454 69 5PX 0.02644 0.00665 0.01980 -0.01315 70 5PY -0.02240 -0.01555 -0.00685 -0.00870 71 5PZ 0.02834 0.01269 0.01565 -0.00296 72 6D 0 0.00100 0.00062 0.00038 0.00024 73 6D+1 0.00165 0.00109 0.00056 0.00053 74 6D-1 0.00204 0.00103 0.00101 0.00002 75 6D+2 0.00149 0.00084 0.00064 0.00020 76 6D-2 0.00076 0.00041 0.00035 0.00006 77 7D 0 0.00872 0.00577 0.00295 0.00282 78 7D+1 0.01515 0.01108 0.00407 0.00701 79 7D-1 0.01423 0.00710 0.00713 -0.00003 80 7D+2 0.00894 0.00609 0.00285 0.00325 81 7D-2 0.01507 0.00815 0.00692 0.00123 82 4 C 1S 1.10328 0.55166 0.55162 0.00004 83 2S 0.88525 0.44259 0.44266 -0.00007 84 2PX 0.19468 0.09777 0.09691 0.00086 85 2PY 0.20619 0.10591 0.10027 0.00564 86 2PZ 0.24786 0.12406 0.12380 0.00026 87 3S 0.77117 0.38804 0.38314 0.00490 88 3PX 0.45705 0.22920 0.22785 0.00135 89 3PY 0.45678 0.23356 0.22322 0.01033 90 3PZ 0.51755 0.25913 0.25842 0.00071 91 4S 0.36435 0.18227 0.18208 0.00018 92 4PX 0.36602 0.18408 0.18194 0.00214 93 4PY 0.13472 0.06994 0.06478 0.00516 94 4PZ 0.16468 0.08203 0.08266 -0.00063 95 5S 0.03939 0.01918 0.02020 -0.00102 96 5PX 0.02856 0.01480 0.01376 0.00104 97 5PY 0.01254 0.00694 0.00561 0.00133 98 5PZ -0.01950 -0.00983 -0.00967 -0.00015 99 6D 0 0.00578 0.00290 0.00288 0.00001 100 6D+1 0.00264 0.00141 0.00123 0.00018 101 6D-1 0.00582 0.00297 0.00285 0.00012 102 6D+2 0.00335 0.00169 0.00166 0.00002 103 6D-2 0.00173 0.00089 0.00084 0.00005 104 7D 0 0.01163 0.00583 0.00580 0.00002 105 7D+1 0.02432 0.01332 0.01099 0.00233 106 7D-1 0.03455 0.01749 0.01706 0.00043 107 7D+2 0.00915 0.00502 0.00413 0.00090 108 7D-2 0.01674 0.00842 0.00832 0.00010 109 5 C 1S 1.10328 0.55166 0.55162 0.00004 110 2S 0.88525 0.44259 0.44266 -0.00007 111 2PX 0.19468 0.09777 0.09691 0.00086 112 2PY 0.20619 0.10591 0.10027 0.00564 113 2PZ 0.24786 0.12406 0.12380 0.00026 114 3S 0.77117 0.38804 0.38314 0.00490 115 3PX 0.45705 0.22920 0.22785 0.00135 116 3PY 0.45678 0.23356 0.22322 0.01033 117 3PZ 0.51755 0.25913 0.25842 0.00071 118 4S 0.36435 0.18227 0.18208 0.00018 119 4PX 0.36602 0.18408 0.18194 0.00214 120 4PY 0.13472 0.06994 0.06478 0.00516 121 4PZ 0.16468 0.08203 0.08266 -0.00063 122 5S 0.03939 0.01918 0.02020 -0.00102 123 5PX 0.02856 0.01480 0.01376 0.00104 124 5PY 0.01254 0.00694 0.00561 0.00133 125 5PZ -0.01950 -0.00983 -0.00967 -0.00015 126 6D 0 0.00578 0.00290 0.00288 0.00001 127 6D+1 0.00264 0.00141 0.00123 0.00018 128 6D-1 0.00582 0.00297 0.00285 0.00012 129 6D+2 0.00335 0.00169 0.00166 0.00002 130 6D-2 0.00173 0.00089 0.00084 0.00005 131 7D 0 0.01163 0.00583 0.00580 0.00002 132 7D+1 0.02432 0.01332 0.01099 0.00233 133 7D-1 0.03455 0.01749 0.01706 0.00043 134 7D+2 0.00915 0.00502 0.00413 0.00090 135 7D-2 0.01674 0.00842 0.00832 0.00010 136 6 H 1S 0.27801 0.13956 0.13845 0.00110 137 2S 0.51949 0.26096 0.25852 0.00244 138 3S 0.07248 0.03728 0.03520 0.00208 139 4PX 0.00724 0.00364 0.00361 0.00003 140 4PY 0.01266 0.00634 0.00632 0.00002 141 4PZ 0.00884 0.00447 0.00437 0.00010 142 7 H 1S 0.27801 0.13956 0.13845 0.00110 143 2S 0.51949 0.26096 0.25852 0.00244 144 3S 0.07248 0.03728 0.03520 0.00208 145 4PX 0.00724 0.00364 0.00361 0.00003 146 4PY 0.01266 0.00634 0.00632 0.00002 147 4PZ 0.00884 0.00447 0.00437 0.00010 148 8 H 1S 0.27219 0.14326 0.12893 0.01433 149 2S 0.45055 0.23840 0.21214 0.02626 150 3S 0.03347 0.02549 0.00798 0.01751 151 4PX 0.01978 0.01012 0.00966 0.00046 152 4PY 0.00761 0.00403 0.00357 0.00046 153 4PZ 0.01915 0.00943 0.00972 -0.00028 154 9 H 1S 0.27219 0.14326 0.12893 0.01433 155 2S 0.45055 0.23840 0.21214 0.02626 156 3S 0.03347 0.02549 0.00798 0.01751 157 4PX 0.01978 0.01012 0.00966 0.00046 158 4PY 0.00761 0.00403 0.00357 0.00046 159 4PZ 0.01915 0.00943 0.00972 -0.00028 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.685354 0.069266 0.010709 -0.152301 0.377381 -0.037370 2 C 0.069266 6.060692 0.069266 -0.073590 -0.073590 0.014607 3 N 0.010709 0.069266 6.685354 0.377381 -0.152301 0.006552 4 C -0.152301 -0.073590 0.377381 4.982735 0.596468 -0.033463 5 C 0.377381 -0.073590 -0.152301 0.596468 4.982735 0.393254 6 H -0.037370 0.014607 0.006552 -0.033463 0.393254 0.554813 7 H 0.006552 0.014607 -0.037370 0.393254 -0.033463 -0.001624 8 H -0.007715 0.013802 0.245924 -0.048603 0.004414 0.000031 9 H 0.245924 0.013802 -0.007715 0.004414 -0.048603 0.001923 7 8 9 1 N 0.006552 -0.007715 0.245924 2 C 0.014607 0.013802 0.013802 3 N -0.037370 0.245924 -0.007715 4 C 0.393254 -0.048603 0.004414 5 C -0.033463 0.004414 -0.048603 6 H -0.001624 0.000031 0.001923 7 H 0.554813 0.001923 0.000031 8 H 0.001923 0.586911 0.006068 9 H 0.000031 0.006068 0.586911 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 N 0.537136 -0.416376 0.106821 0.002852 -0.037901 -0.005899 2 C -0.416376 2.415705 -0.416376 0.027086 0.027086 0.004550 3 N 0.106821 -0.416376 0.537136 -0.037901 0.002852 -0.001192 4 C 0.002852 0.027086 -0.037901 0.043894 0.011594 -0.000472 5 C -0.037901 0.027086 0.002852 0.011594 0.043894 -0.002160 6 H -0.005899 0.004550 -0.001192 -0.000472 -0.002160 0.006588 7 H -0.001192 0.004550 -0.005899 -0.002160 -0.000472 0.000839 8 H -0.013586 0.027018 -0.122738 -0.000708 -0.007947 0.000308 9 H -0.122738 0.027018 -0.013586 -0.007947 -0.000708 0.003209 7 8 9 1 N -0.001192 -0.013586 -0.122738 2 C 0.004550 0.027018 0.027018 3 N -0.005899 -0.122738 -0.013586 4 C -0.002160 -0.000708 -0.007947 5 C -0.000472 -0.007947 -0.000708 6 H 0.000839 0.000308 0.003209 7 H 0.006588 0.003209 0.000308 8 H 0.003209 0.167009 0.006176 9 H 0.000308 0.006176 0.167009 Mulliken charges and spin densities: 1 2 1 N -0.197799 0.049118 2 C -0.108861 1.700260 3 N -0.197799 0.049118 4 C -0.046294 0.036239 5 C -0.046294 0.036239 6 H 0.101278 0.005772 7 H 0.101278 0.005772 8 H 0.197246 0.058741 9 H 0.197246 0.058741 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.000553 0.107859 2 C -0.108861 1.700260 3 N -0.000553 0.107859 4 C 0.054983 0.042011 5 C 0.054983 0.042011 Electronic spatial extent (au): = 293.3743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1830 Y= 1.2397 Z= 0.0000 Tot= 2.5104 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0232 YY= -29.0007 ZZ= -26.0956 XY= -2.4959 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9834 YY= 0.0391 ZZ= 2.9442 XY= -2.4959 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7386 YYY= 7.3032 ZZZ= 0.0000 XYY= 2.0332 XXY= -0.7805 XXZ= 0.0000 XZZ= 9.0730 YZZ= 1.5948 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -45.1830 YYYY= -174.9931 ZZZZ= -177.1001 XXXY= -3.9370 XXXZ= 0.0000 YYYX= -5.0134 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.5951 XXZZ= -37.6346 YYZZ= -52.1306 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.9418 N-N= 1.601704952482D+02 E-N=-8.470267843592D+02 KE= 2.252533167170D+02 Symmetry A' KE= 1.323991931601D+02 Symmetry A" KE= 9.285412355699D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.346161 22.050313 2 O -14.346148 22.051785 3 O -10.231934 15.948007 4 O -10.207179 15.951134 5 O -10.206365 15.956499 6 O -1.004039 1.773572 7 O -0.891349 2.053394 8 O -0.748043 1.758493 9 O -0.634913 1.603513 10 O -0.597721 1.548686 11 O -0.535029 1.387052 12 O -0.497033 1.601770 13 O -0.471710 1.327979 14 O -0.429103 1.488473 15 O -0.396709 1.445550 16 O -0.303671 1.755883 17 O -0.296787 1.583474 18 O -0.257917 1.313632 19 O -0.131743 1.721501 20 V -0.001031 0.382602 21 V 0.008316 1.233925 22 V 0.020239 0.438394 23 V 0.026158 0.317547 24 V 0.046420 0.389681 25 V 0.050380 0.225709 26 V 0.062830 0.291138 27 V 0.077994 0.252478 28 V 0.087095 0.344993 29 V 0.090150 0.278779 30 V 0.110748 0.247516 31 V 0.129852 0.470861 32 V 0.148407 0.376588 33 V 0.151404 0.337292 34 V 0.164371 1.425571 35 V 0.165451 0.494621 36 V 0.181381 0.687334 37 V 0.184984 0.872719 38 V 0.197399 0.902287 39 V 0.211721 0.676770 40 V 0.216913 0.960594 41 V 0.229196 1.349024 42 V 0.237373 0.592382 43 V 0.253044 0.788429 44 V 0.253746 0.672285 45 V 0.266836 0.698113 46 V 0.325668 0.954199 47 V 0.335086 2.013965 48 V 0.383981 2.286769 49 V 0.414871 1.571789 50 V 0.450928 1.337087 51 V 0.470350 1.140249 52 V 0.475396 1.125264 53 V 0.518955 1.603502 54 V 0.538655 1.364605 55 V 0.544648 1.340561 56 V 0.595202 1.469961 57 V 0.602071 1.691469 58 V 0.607071 1.523514 59 V 0.625444 1.517663 60 V 0.639082 1.732355 61 V 0.651185 1.580023 62 V 0.673528 2.025879 63 V 0.705680 1.576614 64 V 0.722891 1.628797 65 V 0.734884 1.901026 66 V 0.743933 1.640679 67 V 0.765961 1.648320 68 V 0.773583 1.717784 69 V 0.791710 2.162178 70 V 0.812379 2.060270 71 V 0.848883 1.857321 72 V 0.864224 2.160079 73 V 0.880461 1.776777 74 V 0.930117 1.778445 75 V 0.931345 1.763718 76 V 0.969510 1.826363 77 V 1.097104 1.726941 78 V 1.138978 2.750223 79 V 1.175406 1.965783 80 V 1.184009 2.061131 81 V 1.195369 2.310440 82 V 1.213237 2.154220 83 V 1.227845 2.178806 84 V 1.295665 2.369230 85 V 1.323225 2.142330 86 V 1.343928 2.247324 87 V 1.350604 2.282462 88 V 1.395384 2.589626 89 V 1.414859 2.660440 90 V 1.481913 2.377616 91 V 1.535038 2.345169 92 V 1.538070 2.240990 93 V 1.672362 2.774095 94 V 1.691765 3.136018 95 V 1.710656 2.610781 96 V 1.776687 2.624643 97 V 1.800488 2.938410 98 V 1.862312 3.299075 99 V 1.868188 3.034473 100 V 1.936302 2.771677 101 V 2.020114 3.132630 102 V 2.024722 3.171679 103 V 2.052812 2.861513 104 V 2.111085 3.059485 105 V 2.264863 3.427156 106 V 2.396490 3.577464 107 V 2.422462 4.668152 108 V 2.545977 4.624904 109 V 2.558383 4.882692 110 V 2.633373 4.595024 111 V 2.662399 4.063529 112 V 2.707126 4.363101 113 V 2.721250 4.415370 114 V 2.780340 6.024231 115 V 2.920478 5.715132 116 V 2.952338 5.394857 117 V 3.036604 6.133068 118 V 3.061534 5.539521 119 V 3.081323 4.973368 120 V 3.123401 4.937189 121 V 3.260523 6.355836 122 V 3.292421 5.337153 123 V 3.319841 6.540481 124 V 3.322836 5.411877 125 V 3.366940 5.192174 126 V 3.396635 5.446857 127 V 3.427784 5.656737 128 V 3.432696 6.441978 129 V 3.480036 5.916286 130 V 3.505335 5.861626 131 V 3.555726 5.531223 132 V 3.610591 6.161450 133 V 3.631657 5.497157 134 V 3.660209 6.092769 135 V 3.666812 6.450821 136 V 3.850220 6.337354 137 V 3.977658 6.773408 138 V 4.031274 8.812052 139 V 4.087419 8.083533 140 V 4.544887 7.517239 141 V 4.654943 9.139497 142 V 4.867769 9.383117 143 V 4.878834 8.642337 144 V 4.941512 7.460265 145 V 5.061455 7.652324 146 V 5.064350 7.561195 147 V 5.081354 7.510688 148 V 5.113105 7.613915 149 V 5.158056 8.328584 150 V 5.210218 7.782383 151 V 5.279955 8.168502 152 V 5.358035 7.925015 153 V 5.368475 7.973128 154 V 5.388654 8.878181 155 V 23.749700 60.275794 156 V 23.862020 60.344879 157 V 24.140893 60.430325 158 V 35.538485 89.012524 159 V 35.614379 89.009088 Orbital energies and kinetic energies (beta): 1 2 1 O -14.341634 22.052942 2 O -14.341618 22.054404 3 O -10.206421 15.951713 4 O -10.205616 15.957051 5 O -10.204312 15.978205 6 O -0.989718 1.762397 7 O -0.881522 2.044392 8 O -0.735661 1.757504 9 O -0.612169 1.513268 10 O -0.590961 1.533284 11 O -0.511347 1.469839 12 O -0.484354 1.606714 13 O -0.460087 1.353649 14 O -0.421879 1.506957 15 O -0.380347 1.373496 16 O -0.284443 1.697767 17 O -0.236742 1.319025 18 V -0.109241 1.343722 19 V -0.008361 0.727290 20 V 0.010805 1.128990 21 V 0.015181 0.940542 22 V 0.023070 0.510708 23 V 0.030035 0.337855 24 V 0.047278 0.381747 25 V 0.054267 0.277919 26 V 0.070820 0.329472 27 V 0.080638 0.262044 28 V 0.088169 0.346765 29 V 0.094577 0.330668 30 V 0.110678 0.246515 31 V 0.134922 0.412301 32 V 0.148322 0.347193 33 V 0.154673 0.336753 34 V 0.165117 0.510183 35 V 0.172403 1.335332 36 V 0.187569 0.801381 37 V 0.187642 0.712917 38 V 0.201790 0.978984 39 V 0.213410 0.667267 40 V 0.222026 0.914675 41 V 0.243742 1.198222 42 V 0.247181 0.680722 43 V 0.257689 0.724981 44 V 0.258186 0.802336 45 V 0.268884 0.725351 46 V 0.334032 0.974443 47 V 0.360000 2.012701 48 V 0.395151 2.298285 49 V 0.423759 1.608366 50 V 0.458379 1.388793 51 V 0.479703 1.112452 52 V 0.492399 1.295943 53 V 0.541694 1.502944 54 V 0.548081 1.358271 55 V 0.560411 1.412867 56 V 0.606583 1.724139 57 V 0.612386 1.564870 58 V 0.616484 1.426321 59 V 0.641617 1.566880 60 V 0.646486 1.711522 61 V 0.670450 1.611442 62 V 0.681101 2.071129 63 V 0.714672 1.666343 64 V 0.732157 1.576446 65 V 0.741619 1.921980 66 V 0.751798 1.644248 67 V 0.772046 1.668303 68 V 0.778376 1.768765 69 V 0.811629 2.205585 70 V 0.814150 2.082876 71 V 0.870700 2.167608 72 V 0.875220 1.918865 73 V 0.912740 1.807149 74 V 0.934188 1.771362 75 V 0.941439 1.735844 76 V 0.990219 1.833725 77 V 1.100039 1.724542 78 V 1.150975 2.767486 79 V 1.184581 2.231820 80 V 1.194755 2.125382 81 V 1.207813 2.061585 82 V 1.224155 2.064899 83 V 1.244968 2.215928 84 V 1.303192 2.327052 85 V 1.337682 2.137349 86 V 1.365110 2.277637 87 V 1.383921 2.255229 88 V 1.396383 2.575985 89 V 1.422075 2.702712 90 V 1.489612 2.350762 91 V 1.551986 2.343597 92 V 1.553828 2.238845 93 V 1.677561 2.774190 94 V 1.700663 3.140967 95 V 1.720121 2.601801 96 V 1.786521 2.634126 97 V 1.810275 2.942681 98 V 1.874285 3.319541 99 V 1.875051 3.040181 100 V 1.947389 2.772261 101 V 2.031406 3.144730 102 V 2.033524 3.124982 103 V 2.062600 2.864100 104 V 2.117993 3.076102 105 V 2.274215 3.415514 106 V 2.399920 3.566614 107 V 2.429475 4.667870 108 V 2.554936 4.644229 109 V 2.578299 4.832649 110 V 2.647632 4.525255 111 V 2.671331 4.173604 112 V 2.712046 4.301047 113 V 2.727493 4.501439 114 V 2.788195 5.925138 115 V 2.955089 5.373224 116 V 2.969965 5.802418 117 V 3.066133 5.544604 118 V 3.071773 5.444557 119 V 3.096769 5.704063 120 V 3.131921 4.998322 121 V 3.274738 6.567090 122 V 3.303092 5.163236 123 V 3.339543 6.657850 124 V 3.350989 5.661313 125 V 3.408116 5.311835 126 V 3.452717 5.599296 127 V 3.457056 6.592586 128 V 3.500250 5.466270 129 V 3.508009 5.288678 130 V 3.520196 6.166440 131 V 3.620110 6.102804 132 V 3.634787 5.585597 133 V 3.641265 5.385245 134 V 3.670490 6.023168 135 V 3.686619 6.430438 136 V 3.854068 6.320427 137 V 3.982405 6.685113 138 V 4.045379 8.819193 139 V 4.097931 8.181269 140 V 4.547453 7.517356 141 V 4.668118 9.115889 142 V 4.874916 9.391991 143 V 4.888401 8.634340 144 V 4.955014 7.446236 145 V 5.074213 7.634913 146 V 5.078236 7.561712 147 V 5.096110 7.511475 148 V 5.123812 7.611327 149 V 5.163921 8.327444 150 V 5.221015 7.783800 151 V 5.291696 8.162310 152 V 5.366849 7.927978 153 V 5.376289 7.980976 154 V 5.404141 8.882958 155 V 23.755727 60.277241 156 V 23.888419 60.328314 157 V 24.141802 60.430002 158 V 35.543436 89.011844 159 V 35.619327 89.008407 Total kinetic energy from orbitals= 2.252533167170D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.26035 42.06017 15.00812 14.02976 2 C(13) 0.71130 399.82124 142.66615 133.36601 3 N(14) 0.26035 42.06017 15.00812 14.02976 4 C(13) 0.02946 16.55971 5.90891 5.52372 5 C(13) 0.02946 16.55971 5.90891 5.52372 6 H(1) 0.00187 4.19045 1.49526 1.39778 7 H(1) 0.00187 4.19045 1.49526 1.39778 8 H(1) 0.02494 55.73180 19.88649 18.59013 9 H(1) 0.02494 55.73180 19.88649 18.59013 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.142854 -0.040925 -0.101929 2 Atom 0.611991 0.346313 -0.958304 3 Atom 0.142854 -0.040925 -0.101929 4 Atom -0.034811 0.061485 -0.026674 5 Atom -0.034811 0.061485 -0.026674 6 Atom -0.010228 0.012095 -0.001868 7 Atom -0.010228 0.012095 -0.001868 8 Atom -0.002569 -0.018531 0.021099 9 Atom -0.002569 -0.018531 0.021099 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.154790 -0.120273 0.058926 2 Atom -0.332072 0.000000 0.000000 3 Atom 0.154790 0.120273 -0.058926 4 Atom 0.047613 0.013332 0.009340 5 Atom 0.047613 -0.013332 -0.009340 6 Atom 0.001335 -0.001295 0.008296 7 Atom 0.001335 0.001295 -0.008296 8 Atom 0.006327 -0.030254 -0.007842 9 Atom 0.006327 0.030254 0.007842 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.2326 -8.970 -3.201 -2.992 0.4551 -0.5763 0.6788 1 N(14) Bbb -0.0162 -0.627 -0.224 -0.209 -0.1539 0.7000 0.6974 Bcc 0.2488 9.596 3.424 3.201 0.8771 0.4218 -0.2299 Baa -0.9583 -128.595 -45.886 -42.895 0.0000 0.0000 1.0000 2 C(13) Bbb 0.1215 16.304 5.818 5.438 0.5606 0.8281 0.0000 Bcc 0.8368 112.292 40.068 37.456 0.8281 -0.5606 0.0000 Baa -0.2326 -8.970 -3.201 -2.992 -0.4551 0.5763 0.6788 3 N(14) Bbb -0.0162 -0.627 -0.224 -0.209 -0.1539 0.7000 -0.6974 Bcc 0.2488 9.596 3.424 3.201 0.8771 0.4218 0.2299 Baa -0.0570 -7.654 -2.731 -2.553 0.8958 -0.3370 -0.2897 4 C(13) Bbb -0.0257 -3.454 -1.233 -1.152 0.2228 -0.2233 0.9489 Bcc 0.0828 11.108 3.964 3.705 0.3845 0.9146 0.1249 Baa -0.0570 -7.654 -2.731 -2.553 0.8958 -0.3370 0.2897 5 C(13) Bbb -0.0257 -3.454 -1.233 -1.152 -0.2228 0.2233 0.9489 Bcc 0.0828 11.108 3.964 3.705 0.3845 0.9146 -0.1249 Baa -0.0108 -5.781 -2.063 -1.928 0.9464 -0.1571 0.2820 6 H(1) Bbb -0.0051 -2.742 -0.978 -0.915 -0.3218 -0.3903 0.8626 Bcc 0.0160 8.523 3.041 2.843 0.0255 0.9072 0.4200 Baa -0.0108 -5.781 -2.063 -1.928 0.9464 -0.1571 -0.2820 7 H(1) Bbb -0.0051 -2.742 -0.978 -0.915 0.3218 0.3903 0.8626 Bcc 0.0160 8.523 3.041 2.843 0.0255 0.9072 -0.4200 Baa -0.0234 -12.493 -4.458 -4.167 0.8227 -0.2343 0.5179 8 H(1) Bbb -0.0200 -10.653 -3.801 -3.554 0.1078 0.9589 0.2626 Bcc 0.0434 23.146 8.259 7.721 -0.5581 -0.1602 0.8142 Baa -0.0234 -12.493 -4.458 -4.167 0.8227 -0.2343 -0.5179 9 H(1) Bbb -0.0200 -10.653 -3.801 -3.554 0.1078 0.9589 -0.2626 Bcc 0.0434 23.146 8.259 7.721 0.5581 0.1602 0.8142 --------------------------------------------------------------------------------- Running external command "gaunbo6 R" input file "/scratch/webmo-13362/125040/Gau-13372.EIn" output file "/scratch/webmo-13362/125040/Gau-13372.EOu" message file "/scratch/webmo-13362/125040/Gau-13372.EMs" fchk file "/scratch/webmo-13362/125040/Gau-13372.EFC" mat. el file "/scratch/webmo-13362/125040/Gau-13372.EUF" Writing Wrt12E file "/scratch/webmo-13362/125040/Gau-13372.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 BETA 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 BETA MO COEFFICIENTS from file 10526 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write BETA 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 BETA SCF DENSITY MATRIX from file 10530 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. Write BETA FOCK MATRIX from file 10538 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: Triplet imidazolin-2-ylidene NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy Spin ------------------------------------------------------------------- 1 N 1 s Cor( 1s) 1.99999 -14.34610 0.00000 2 N 1 s Val( 2s) 1.35027 -0.47299 0.02974 3 N 1 s Ryd( 3s) 0.00104 1.31841 0.00007 4 N 1 s Ryd( 4s) 0.00019 3.46133 0.00007 5 N 1 s Ryd( 5s) 0.00000 32.67548 0.00000 6 N 1 px Val( 2p) 1.58394 -0.24745 0.05411 7 N 1 px Ryd( 3p) 0.00441 0.53766 0.00155 8 N 1 px Ryd( 4p) 0.00012 0.70174 0.00001 9 N 1 px Ryd( 5p) 0.00003 4.04056 0.00001 10 N 1 py Val( 2p) 1.26810 -0.21261 0.00947 11 N 1 py Ryd( 3p) 0.00329 0.61191 0.00102 12 N 1 py Ryd( 4p) 0.00032 0.95689 0.00004 13 N 1 py Ryd( 5p) 0.00003 4.31007 0.00001 14 N 1 pz Val( 2p) 1.47210 -0.24606 0.00639 15 N 1 pz Ryd( 3p) 0.00435 0.61116 0.00078 16 N 1 pz Ryd( 4p) 0.00061 0.77096 0.00002 17 N 1 pz Ryd( 5p) 0.00002 4.38761 0.00000 18 N 1 dxy Ryd( 3d) 0.00102 1.35566 0.00020 19 N 1 dxy Ryd( 4d) 0.00007 4.94033 0.00001 20 N 1 dxz Ryd( 3d) 0.00356 1.46122 -0.00040 21 N 1 dxz Ryd( 4d) 0.00009 4.98828 0.00008 22 N 1 dyz Ryd( 3d) 0.00279 1.78372 -0.00030 23 N 1 dyz Ryd( 4d) 0.00012 5.11542 0.00001 24 N 1 dx2y2 Ryd( 3d) 0.00368 1.62523 0.00011 25 N 1 dx2y2 Ryd( 4d) 0.00007 5.06167 0.00003 26 N 1 dz2 Ryd( 3d) 0.00290 1.60514 0.00021 27 N 1 dz2 Ryd( 4d) 0.00009 5.11112 0.00002 28 C 2 s Cor( 1s) 1.99999 -10.23184 0.00000 29 C 2 s Val( 2s) 1.00798 -0.25435 0.28573 30 C 2 s Ryd( 3s) 0.00568 1.67218 0.00337 31 C 2 s Ryd( 4s) 0.00086 0.70766 0.00059 32 C 2 s Ryd( 5s) 0.00001 18.69459 0.00000 33 C 2 px Val( 2p) 1.13794 -0.18852 0.68623 34 C 2 px Ryd( 3p) 0.00666 0.59720 0.00494 35 C 2 px Ryd( 4p) 0.00013 0.27700 0.00005 36 C 2 px Ryd( 5p) 0.00006 2.67322 0.00004 37 C 2 py Val( 2p) 0.79027 -0.13192 0.61871 38 C 2 py Ryd( 3p) 0.00347 0.66845 0.00152 39 C 2 py Ryd( 4p) 0.00026 1.50812 0.00018 40 C 2 py Ryd( 5p) 0.00004 2.80039 0.00001 41 C 2 pz Val( 2p) 0.66323 0.03465 0.01405 42 C 2 pz Ryd( 3p) 0.00992 0.71282 0.00019 43 C 2 pz Ryd( 4p) 0.00032 0.39602 -0.00003 44 C 2 pz Ryd( 5p) 0.00015 3.18605 -0.00001 45 C 2 dxy Ryd( 3d) 0.00114 1.41451 -0.00016 46 C 2 dxy Ryd( 4d) 0.00019 2.96876 0.00013 47 C 2 dxz Ryd( 3d) 0.00067 1.45322 0.00001 48 C 2 dxz Ryd( 4d) 0.00024 3.11269 0.00002 49 C 2 dyz Ryd( 3d) 0.00190 1.63780 -0.00028 50 C 2 dyz Ryd( 4d) 0.00025 3.61042 -0.00001 51 C 2 dx2y2 Ryd( 3d) 0.00170 1.53752 0.00023 52 C 2 dx2y2 Ryd( 4d) 0.00024 3.20259 0.00011 53 C 2 dz2 Ryd( 3d) 0.00110 1.65649 0.00004 54 C 2 dz2 Ryd( 4d) 0.00035 3.39875 0.00002 55 N 3 s Cor( 1s) 1.99999 -14.34610 0.00000 56 N 3 s Val( 2s) 1.35027 -0.47299 0.02974 57 N 3 s Ryd( 3s) 0.00104 1.31841 0.00007 58 N 3 s Ryd( 4s) 0.00019 3.46133 0.00007 59 N 3 s Ryd( 5s) 0.00000 32.67548 0.00000 60 N 3 px Val( 2p) 1.58394 -0.24745 0.05411 61 N 3 px Ryd( 3p) 0.00441 0.53766 0.00155 62 N 3 px Ryd( 4p) 0.00012 0.70174 0.00001 63 N 3 px Ryd( 5p) 0.00003 4.04056 0.00001 64 N 3 py Val( 2p) 1.26810 -0.21261 0.00947 65 N 3 py Ryd( 3p) 0.00329 0.61191 0.00102 66 N 3 py Ryd( 4p) 0.00032 0.95689 0.00004 67 N 3 py Ryd( 5p) 0.00003 4.31007 0.00001 68 N 3 pz Val( 2p) 1.47210 -0.24606 0.00639 69 N 3 pz Ryd( 3p) 0.00435 0.61116 0.00078 70 N 3 pz Ryd( 4p) 0.00061 0.77096 0.00002 71 N 3 pz Ryd( 5p) 0.00002 4.38761 0.00000 72 N 3 dxy Ryd( 3d) 0.00102 1.35566 0.00020 73 N 3 dxy Ryd( 4d) 0.00007 4.94033 0.00001 74 N 3 dxz Ryd( 3d) 0.00356 1.46122 -0.00040 75 N 3 dxz Ryd( 4d) 0.00009 4.98828 0.00008 76 N 3 dyz Ryd( 3d) 0.00279 1.78372 -0.00030 77 N 3 dyz Ryd( 4d) 0.00012 5.11542 0.00001 78 N 3 dx2y2 Ryd( 3d) 0.00368 1.62523 0.00011 79 N 3 dx2y2 Ryd( 4d) 0.00007 5.06167 0.00003 80 N 3 dz2 Ryd( 3d) 0.00290 1.60514 0.00021 81 N 3 dz2 Ryd( 4d) 0.00009 5.11112 0.00002 82 C 4 s Cor( 1s) 1.99999 -10.20667 0.00000 83 C 4 s Val( 2s) 0.94630 -0.12261 0.00534 84 C 4 s Ryd( 3s) 0.00239 2.41068 0.00058 85 C 4 s Ryd( 4s) 0.00077 2.18738 0.00048 86 C 4 s Ryd( 5s) 0.00001 16.58670 0.00000 87 C 4 px Val( 2p) 1.06535 -0.12917 0.00320 88 C 4 px Ryd( 3p) 0.00319 0.54889 -0.00008 89 C 4 px Ryd( 4p) 0.00037 0.51920 -0.00003 90 C 4 px Ryd( 5p) 0.00002 2.45160 0.00000 91 C 4 py Val( 2p) 0.94167 -0.03759 0.01968 92 C 4 py Ryd( 3p) 0.00412 0.90809 0.00020 93 C 4 py Ryd( 4p) 0.00026 1.61323 0.00005 94 C 4 py Ryd( 5p) 0.00006 2.94374 0.00000 95 C 4 pz Val( 2p) 1.08338 -0.05038 0.00062 96 C 4 pz Ryd( 3p) 0.00494 1.17563 -0.00001 97 C 4 pz Ryd( 4p) 0.00039 2.19962 0.00004 98 C 4 pz Ryd( 5p) 0.00015 3.31014 0.00000 99 C 4 dxy Ryd( 3d) 0.00050 1.62299 -0.00003 100 C 4 dxy Ryd( 4d) 0.00006 2.85163 0.00000 101 C 4 dxz Ryd( 3d) 0.00120 1.54184 0.00049 102 C 4 dxz Ryd( 4d) 0.00010 2.86740 0.00005 103 C 4 dyz Ryd( 3d) 0.00066 1.81000 0.00009 104 C 4 dyz Ryd( 4d) 0.00061 3.68647 0.00000 105 C 4 dx2y2 Ryd( 3d) 0.00137 1.79493 0.00008 106 C 4 dx2y2 Ryd( 4d) 0.00012 3.24710 0.00002 107 C 4 dz2 Ryd( 3d) 0.00160 2.27248 0.00004 108 C 4 dz2 Ryd( 4d) 0.00017 3.50159 0.00000 109 C 5 s Cor( 1s) 1.99999 -10.20667 0.00000 110 C 5 s Val( 2s) 0.94630 -0.12261 0.00534 111 C 5 s Ryd( 3s) 0.00239 2.41068 0.00058 112 C 5 s Ryd( 4s) 0.00077 2.18738 0.00048 113 C 5 s Ryd( 5s) 0.00001 16.58670 0.00000 114 C 5 px Val( 2p) 1.06535 -0.12917 0.00320 115 C 5 px Ryd( 3p) 0.00319 0.54889 -0.00008 116 C 5 px Ryd( 4p) 0.00037 0.51920 -0.00003 117 C 5 px Ryd( 5p) 0.00002 2.45160 0.00000 118 C 5 py Val( 2p) 0.94167 -0.03759 0.01968 119 C 5 py Ryd( 3p) 0.00412 0.90809 0.00020 120 C 5 py Ryd( 4p) 0.00026 1.61323 0.00005 121 C 5 py Ryd( 5p) 0.00006 2.94374 0.00000 122 C 5 pz Val( 2p) 1.08338 -0.05038 0.00062 123 C 5 pz Ryd( 3p) 0.00494 1.17563 -0.00001 124 C 5 pz Ryd( 4p) 0.00039 2.19962 0.00004 125 C 5 pz Ryd( 5p) 0.00015 3.31014 0.00000 126 C 5 dxy Ryd( 3d) 0.00050 1.62299 -0.00003 127 C 5 dxy Ryd( 4d) 0.00006 2.85163 0.00000 128 C 5 dxz Ryd( 3d) 0.00120 1.54184 0.00049 129 C 5 dxz Ryd( 4d) 0.00010 2.86740 0.00005 130 C 5 dyz Ryd( 3d) 0.00066 1.81000 0.00009 131 C 5 dyz Ryd( 4d) 0.00061 3.68647 0.00000 132 C 5 dx2y2 Ryd( 3d) 0.00137 1.79493 0.00008 133 C 5 dx2y2 Ryd( 4d) 0.00012 3.24710 0.00002 134 C 5 dz2 Ryd( 3d) 0.00160 2.27248 0.00004 135 C 5 dz2 Ryd( 4d) 0.00017 3.50159 0.00000 136 H 6 s Val( 1s) 0.78781 0.04168 0.00365 137 H 6 s Ryd( 2s) 0.00079 0.50533 0.00026 138 H 6 s Ryd( 3s) 0.00020 2.26926 0.00007 139 H 6 px Ryd( 2p) 0.00021 1.81780 0.00001 140 H 6 py Ryd( 2p) 0.00053 2.38683 -0.00001 141 H 6 pz Ryd( 2p) 0.00030 2.31161 0.00001 142 H 7 s Val( 1s) 0.78781 0.04168 0.00365 143 H 7 s Ryd( 2s) 0.00079 0.50533 0.00026 144 H 7 s Ryd( 3s) 0.00020 2.26926 0.00007 145 H 7 px Ryd( 2p) 0.00021 1.81780 0.00001 146 H 7 py Ryd( 2p) 0.00053 2.38683 -0.00001 147 H 7 pz Ryd( 2p) 0.00030 2.31161 0.00001 148 H 8 s Val( 1s) 0.62333 0.06537 0.05008 149 H 8 s Ryd( 2s) 0.00502 0.55188 0.00396 150 H 8 s Ryd( 3s) 0.00026 2.35045 0.00000 151 H 8 px Ryd( 2p) 0.00059 2.21088 -0.00004 152 H 8 py Ryd( 2p) 0.00021 1.99829 0.00007 153 H 8 pz Ryd( 2p) 0.00041 2.23491 0.00002 154 H 9 s Val( 1s) 0.62333 0.06537 0.05008 155 H 9 s Ryd( 2s) 0.00502 0.55188 0.00396 156 H 9 s Ryd( 3s) 0.00026 2.35045 0.00000 157 H 9 px Ryd( 2p) 0.00059 2.21088 -0.00004 158 H 9 py Ryd( 2p) 0.00021 1.99829 0.00007 159 H 9 pz Ryd( 2p) 0.00041 2.23491 0.00002 Population inversion found on atom C 2 Population inversion found on atom C 4 Population inversion found on atom C 5 Summary of Natural Population Analysis: Natural Population Natural Natural --------------------------------------------- Spin Atom No Charge Core Valence Rydberg Total Density ------------------------------------------------------------------------------- N 1 -0.70320 1.99999 5.67441 0.02880 7.70320 0.10325 C 2 0.36524 1.99999 3.59942 0.03535 5.63476 1.61570 N 3 -0.70320 1.99999 5.67441 0.02880 7.70320 0.10325 C 4 -0.05974 1.99999 4.03671 0.02305 6.05974 0.03083 C 5 -0.05974 1.99999 4.03671 0.02305 6.05974 0.03083 H 6 0.21014 0.00000 0.78781 0.00204 0.78986 0.00399 H 7 0.21014 0.00000 0.78781 0.00204 0.78986 0.00399 H 8 0.37018 0.00000 0.62333 0.00649 0.62982 0.05408 H 9 0.37018 0.00000 0.62333 0.00649 0.62982 0.05408 =============================================================================== * Total * 0.00000 9.99995 25.84394 0.15611 36.00000 2.00000 Natural Population --------------------------------------------------------- Core 9.99995 ( 99.9995% of 10) Valence 25.84394 ( 99.3998% of 26) Natural Minimal Basis 35.84389 ( 99.5664% of 36) Natural Rydberg Basis 0.15611 ( 0.4336% of 36) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 1.35)2p( 4.32)3p( 0.01)3d( 0.01) C 2 [core]2s( 1.01)2p( 2.59)3s( 0.01)3p( 0.02)3d( 0.01) N 3 [core]2s( 1.35)2p( 4.32)3p( 0.01)3d( 0.01) C 4 [core]2s( 0.95)2p( 3.09)3p( 0.01)3d( 0.01) C 5 [core]2s( 0.95)2p( 3.09)3p( 0.01)3d( 0.01) H 6 1s( 0.79) H 7 1s( 0.79) H 8 1s( 0.62)2s( 0.01) H 9 1s( 0.62)2s( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 N 1 s Cor( 1s) 1.00000 -14.34610 2 N 1 s Val( 2s) 0.69001 -0.47299 3 N 1 s Ryd( 3s) 0.00055 1.31841 4 N 1 s Ryd( 4s) 0.00013 3.46133 5 N 1 s Ryd( 5s) 0.00000 32.67548 6 N 1 px Val( 2p) 0.81903 -0.24745 7 N 1 px Ryd( 3p) 0.00298 0.53766 8 N 1 px Ryd( 4p) 0.00006 0.70174 9 N 1 px Ryd( 5p) 0.00002 4.04056 10 N 1 py Val( 2p) 0.63878 -0.21261 11 N 1 py Ryd( 3p) 0.00215 0.61191 12 N 1 py Ryd( 4p) 0.00018 0.95689 13 N 1 py Ryd( 5p) 0.00002 4.31007 14 N 1 pz Val( 2p) 0.73924 -0.24606 15 N 1 pz Ryd( 3p) 0.00256 0.61116 16 N 1 pz Ryd( 4p) 0.00032 0.77096 17 N 1 pz Ryd( 5p) 0.00001 4.38761 18 N 1 dxy Ryd( 3d) 0.00061 1.35566 19 N 1 dxy Ryd( 4d) 0.00004 4.94033 20 N 1 dxz Ryd( 3d) 0.00158 1.46122 21 N 1 dxz Ryd( 4d) 0.00008 4.98828 22 N 1 dyz Ryd( 3d) 0.00125 1.78372 23 N 1 dyz Ryd( 4d) 0.00006 5.11542 24 N 1 dx2y2 Ryd( 3d) 0.00190 1.62523 25 N 1 dx2y2 Ryd( 4d) 0.00005 5.06167 26 N 1 dz2 Ryd( 3d) 0.00156 1.60514 27 N 1 dz2 Ryd( 4d) 0.00005 5.11112 28 C 2 s Cor( 1s) 0.99999 -10.23184 29 C 2 s Val( 2s) 0.64686 -0.25435 30 C 2 s Ryd( 3s) 0.00453 1.67218 31 C 2 s Ryd( 4s) 0.00073 0.70766 32 C 2 s Ryd( 5s) 0.00000 18.69459 33 C 2 px Val( 2p) 0.91208 -0.18852 34 C 2 px Ryd( 3p) 0.00580 0.59720 35 C 2 px Ryd( 4p) 0.00009 0.27700 36 C 2 px Ryd( 5p) 0.00005 2.67322 37 C 2 py Val( 2p) 0.70449 -0.13192 38 C 2 py Ryd( 3p) 0.00250 0.66845 39 C 2 py Ryd( 4p) 0.00022 1.50812 40 C 2 py Ryd( 5p) 0.00002 2.80039 41 C 2 pz Val( 2p) 0.33864 0.03465 42 C 2 pz Ryd( 3p) 0.00506 0.71282 43 C 2 pz Ryd( 4p) 0.00015 0.39602 44 C 2 pz Ryd( 5p) 0.00007 3.18605 45 C 2 dxy Ryd( 3d) 0.00049 1.41451 46 C 2 dxy Ryd( 4d) 0.00016 2.96876 47 C 2 dxz Ryd( 3d) 0.00034 1.45322 48 C 2 dxz Ryd( 4d) 0.00013 3.11269 49 C 2 dyz Ryd( 3d) 0.00081 1.63780 50 C 2 dyz Ryd( 4d) 0.00012 3.61042 51 C 2 dx2y2 Ryd( 3d) 0.00096 1.53752 52 C 2 dx2y2 Ryd( 4d) 0.00018 3.20259 53 C 2 dz2 Ryd( 3d) 0.00057 1.65649 54 C 2 dz2 Ryd( 4d) 0.00019 3.39875 55 N 3 s Cor( 1s) 1.00000 -14.34610 56 N 3 s Val( 2s) 0.69001 -0.47299 57 N 3 s Ryd( 3s) 0.00055 1.31841 58 N 3 s Ryd( 4s) 0.00013 3.46133 59 N 3 s Ryd( 5s) 0.00000 32.67548 60 N 3 px Val( 2p) 0.81903 -0.24745 61 N 3 px Ryd( 3p) 0.00298 0.53766 62 N 3 px Ryd( 4p) 0.00006 0.70174 63 N 3 px Ryd( 5p) 0.00002 4.04056 64 N 3 py Val( 2p) 0.63878 -0.21261 65 N 3 py Ryd( 3p) 0.00215 0.61191 66 N 3 py Ryd( 4p) 0.00018 0.95689 67 N 3 py Ryd( 5p) 0.00002 4.31007 68 N 3 pz Val( 2p) 0.73924 -0.24606 69 N 3 pz Ryd( 3p) 0.00256 0.61116 70 N 3 pz Ryd( 4p) 0.00032 0.77096 71 N 3 pz Ryd( 5p) 0.00001 4.38761 72 N 3 dxy Ryd( 3d) 0.00061 1.35566 73 N 3 dxy Ryd( 4d) 0.00004 4.94033 74 N 3 dxz Ryd( 3d) 0.00158 1.46122 75 N 3 dxz Ryd( 4d) 0.00008 4.98828 76 N 3 dyz Ryd( 3d) 0.00125 1.78372 77 N 3 dyz Ryd( 4d) 0.00006 5.11542 78 N 3 dx2y2 Ryd( 3d) 0.00190 1.62523 79 N 3 dx2y2 Ryd( 4d) 0.00005 5.06167 80 N 3 dz2 Ryd( 3d) 0.00156 1.60514 81 N 3 dz2 Ryd( 4d) 0.00005 5.11112 82 C 4 s Cor( 1s) 0.99999 -10.20667 83 C 4 s Val( 2s) 0.47582 -0.12261 84 C 4 s Ryd( 3s) 0.00149 2.41068 85 C 4 s Ryd( 4s) 0.00062 2.18738 86 C 4 s Ryd( 5s) 0.00000 16.58670 87 C 4 px Val( 2p) 0.53428 -0.12917 88 C 4 px Ryd( 3p) 0.00156 0.54889 89 C 4 px Ryd( 4p) 0.00017 0.51920 90 C 4 px Ryd( 5p) 0.00001 2.45160 91 C 4 py Val( 2p) 0.48068 -0.03759 92 C 4 py Ryd( 3p) 0.00216 0.90809 93 C 4 py Ryd( 4p) 0.00015 1.61323 94 C 4 py Ryd( 5p) 0.00003 2.94374 95 C 4 pz Val( 2p) 0.54200 -0.05038 96 C 4 pz Ryd( 3p) 0.00247 1.17563 97 C 4 pz Ryd( 4p) 0.00021 2.19962 98 C 4 pz Ryd( 5p) 0.00008 3.31014 99 C 4 dxy Ryd( 3d) 0.00023 1.62299 100 C 4 dxy Ryd( 4d) 0.00003 2.85163 101 C 4 dxz Ryd( 3d) 0.00084 1.54184 102 C 4 dxz Ryd( 4d) 0.00008 2.86740 103 C 4 dyz Ryd( 3d) 0.00037 1.81000 104 C 4 dyz Ryd( 4d) 0.00030 3.68647 105 C 4 dx2y2 Ryd( 3d) 0.00073 1.79493 106 C 4 dx2y2 Ryd( 4d) 0.00007 3.24710 107 C 4 dz2 Ryd( 3d) 0.00082 2.27248 108 C 4 dz2 Ryd( 4d) 0.00009 3.50159 109 C 5 s Cor( 1s) 0.99999 -10.20667 110 C 5 s Val( 2s) 0.47582 -0.12261 111 C 5 s Ryd( 3s) 0.00149 2.41068 112 C 5 s Ryd( 4s) 0.00062 2.18738 113 C 5 s Ryd( 5s) 0.00000 16.58670 114 C 5 px Val( 2p) 0.53428 -0.12917 115 C 5 px Ryd( 3p) 0.00156 0.54889 116 C 5 px Ryd( 4p) 0.00017 0.51920 117 C 5 px Ryd( 5p) 0.00001 2.45160 118 C 5 py Val( 2p) 0.48068 -0.03759 119 C 5 py Ryd( 3p) 0.00216 0.90809 120 C 5 py Ryd( 4p) 0.00015 1.61323 121 C 5 py Ryd( 5p) 0.00003 2.94374 122 C 5 pz Val( 2p) 0.54200 -0.05038 123 C 5 pz Ryd( 3p) 0.00247 1.17563 124 C 5 pz Ryd( 4p) 0.00021 2.19962 125 C 5 pz Ryd( 5p) 0.00008 3.31014 126 C 5 dxy Ryd( 3d) 0.00023 1.62299 127 C 5 dxy Ryd( 4d) 0.00003 2.85163 128 C 5 dxz Ryd( 3d) 0.00084 1.54184 129 C 5 dxz Ryd( 4d) 0.00008 2.86740 130 C 5 dyz Ryd( 3d) 0.00037 1.81000 131 C 5 dyz Ryd( 4d) 0.00030 3.68647 132 C 5 dx2y2 Ryd( 3d) 0.00073 1.79493 133 C 5 dx2y2 Ryd( 4d) 0.00007 3.24710 134 C 5 dz2 Ryd( 3d) 0.00082 2.27248 135 C 5 dz2 Ryd( 4d) 0.00009 3.50159 136 H 6 s Val( 1s) 0.39573 0.04168 137 H 6 s Ryd( 2s) 0.00053 0.50533 138 H 6 s Ryd( 3s) 0.00014 2.26926 139 H 6 px Ryd( 2p) 0.00011 1.81780 140 H 6 py Ryd( 2p) 0.00026 2.38683 141 H 6 pz Ryd( 2p) 0.00015 2.31161 142 H 7 s Val( 1s) 0.39573 0.04168 143 H 7 s Ryd( 2s) 0.00053 0.50533 144 H 7 s Ryd( 3s) 0.00014 2.26926 145 H 7 px Ryd( 2p) 0.00011 1.81780 146 H 7 py Ryd( 2p) 0.00026 2.38683 147 H 7 pz Ryd( 2p) 0.00015 2.31161 148 H 8 s Val( 1s) 0.33671 0.06537 149 H 8 s Ryd( 2s) 0.00449 0.55188 150 H 8 s Ryd( 3s) 0.00013 2.35045 151 H 8 px Ryd( 2p) 0.00027 2.21088 152 H 8 py Ryd( 2p) 0.00014 1.99829 153 H 8 pz Ryd( 2p) 0.00021 2.23491 154 H 9 s Val( 1s) 0.33671 0.06537 155 H 9 s Ryd( 2s) 0.00449 0.55188 156 H 9 s Ryd( 3s) 0.00013 2.35045 157 H 9 px Ryd( 2p) 0.00027 2.21088 158 H 9 py Ryd( 2p) 0.00014 1.99829 159 H 9 pz Ryd( 2p) 0.00021 2.23491 Population inversion found on atom C 2 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 -0.40323 1.00000 2.88706 0.01617 3.90323 C 2 -0.62523 0.99999 2.60207 0.02317 3.62523 N 3 -0.40323 1.00000 2.88706 0.01617 3.90323 C 4 -0.04528 0.99999 2.03278 0.01251 3.04528 C 5 -0.04528 0.99999 2.03278 0.01251 3.04528 H 6 0.10308 0.00000 0.39573 0.00119 0.39692 H 7 0.10308 0.00000 0.39573 0.00119 0.39692 H 8 0.15805 0.00000 0.33671 0.00524 0.34195 H 9 0.15805 0.00000 0.33671 0.00524 0.34195 ==================================================================== * Total * -1.00000 4.99997 13.90662 0.09341 19.00000 Natural Population --------------------------------------------------------- Core 4.99997 ( 99.9995% of 5) Valence 13.90662 ( 99.3330% of 14) Natural Minimal Basis 18.90659 ( 99.5084% of 19) Natural Rydberg Basis 0.09341 ( 0.4916% of 19) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 0.69)2p( 2.20)3p( 0.01)3d( 0.01) C 2 [core]2s( 0.65)2p( 1.96)3p( 0.01) N 3 [core]2s( 0.69)2p( 2.20)3p( 0.01)3d( 0.01) C 4 [core]2s( 0.48)2p( 1.56)3p( 0.01) C 5 [core]2s( 0.48)2p( 1.56)3p( 0.01) H 6 1s( 0.40) H 7 1s( 0.40) H 8 1s( 0.34) H 9 1s( 0.34) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 17.30093 1.69907 5 7 0 7 6 5 2 2 0.94 18.66823 0.33177 5 10 0 4 1 0 3 2 0.93 18.72202 0.27798 5 10 0 4 0 0 4 2 0.72 18.72202 0.27798 5 10 0 4 0 0 5 2 0.93 18.72202 0.27798 5 10 0 4 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 4.99997 ( 99.999% of 5) Valence Lewis 13.72205 ( 98.015% of 14) ================== ============================= Total Lewis 18.72202 ( 98.537% of 19) ----------------------------------------------------- Valence non-Lewis 0.23140 ( 1.218% of 19) Rydberg non-Lewis 0.04658 ( 0.245% of 19) ================== ============================= Total non-Lewis 0.27798 ( 1.463% of 19) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.00000) 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. (0.99999) 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. (1.00000) 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. (0.99999) 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. (0.99999) 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. (0.94369) LP ( 1) N 1 s( 18.22%)p 4.48( 81.64%)d 0.01( 0.13%) 0.0000 0.4269 0.0050 -0.0012 0.0009 -0.7191 -0.0284 0.0037 0.0002 -0.1545 -0.0086 0.0032 0.0003 0.5234 0.0232 -0.0067 0.0001 -0.0138 0.0013 0.0281 -0.0043 0.0066 -0.0012 -0.0162 0.0022 -0.0032 0.0002 7. (0.98004) LP ( 1) C 2 s( 46.36%)p 1.16( 53.59%)d 0.00( 0.05%) 0.0000 0.6795 0.0423 0.0067 -0.0001 -0.1026 0.0014 -0.0013 0.0000 -0.7242 0.0283 -0.0097 0.0029 0.0000 0.0000 0.0000 0.0000 -0.0136 0.0048 0.0000 0.0000 0.0000 0.0000 0.0122 -0.0061 -0.0113 0.0046 8. (0.93623) LP ( 2) C 2 s( 0.54%)p99.99( 99.44%)d 0.03( 0.02%) 0.0000 0.0703 0.0107 -0.0197 0.0005 -0.9745 0.0531 0.0073 -0.0011 0.2047 -0.0009 -0.0040 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0089 0.0062 0.0000 0.0000 0.0000 0.0000 -0.0065 0.0026 -0.0039 0.0009 9. (0.94369) LP ( 1) N 3 s( 18.22%)p 4.48( 81.64%)d 0.01( 0.13%) 0.0000 0.4269 0.0050 -0.0012 0.0009 -0.7191 -0.0284 0.0037 0.0002 -0.1545 -0.0086 0.0032 0.0003 -0.5234 -0.0232 0.0067 -0.0001 -0.0138 0.0013 -0.0281 0.0043 -0.0066 0.0012 -0.0162 0.0022 -0.0032 0.0002 10. (0.99388) BD ( 1) N 1- C 2 ( 65.42%) 0.8088* N 1 s( 30.12%)p 2.31( 69.57%)d 0.01( 0.31%) 0.0000 0.5486 -0.0179 -0.0027 -0.0001 -0.0324 0.0062 -0.0004 -0.0002 -0.5241 0.0427 0.0044 -0.0002 -0.6465 0.0015 -0.0107 -0.0001 -0.0061 0.0017 0.0013 -0.0012 0.0272 0.0048 -0.0193 0.0028 0.0437 -0.0022 ( 34.58%) 0.5881* C 2 s( 26.89%)p 2.71( 72.83%)d 0.01( 0.28%) 0.0000 0.5157 -0.0545 -0.0032 -0.0001 0.1333 -0.0015 0.0020 -0.0006 0.4601 -0.0106 0.0085 -0.0001 0.7014 0.0810 0.0007 0.0017 0.0090 -0.0044 0.0144 -0.0013 0.0342 -0.0053 -0.0298 0.0127 0.0165 -0.0032 11. (0.99417) BD ( 1) N 1- C 5 ( 60.90%) 0.7804* N 1 s( 30.29%)p 2.29( 69.45%)d 0.01( 0.25%) 0.0000 0.5504 -0.0038 0.0014 -0.0004 0.0130 0.0016 0.0007 -0.0005 0.8102 -0.0247 0.0044 0.0020 -0.1921 -0.0196 -0.0077 0.0000 0.0119 -0.0004 0.0051 -0.0029 -0.0321 -0.0007 -0.0362 -0.0007 0.0000 -0.0048 ( 39.10%) 0.6253* C 5 s( 27.69%)p 2.61( 72.16%)d 0.01( 0.15%) 0.0000 0.5257 -0.0198 -0.0112 0.0003 0.0288 -0.0044 0.0012 0.0010 -0.7659 -0.0229 -0.0048 -0.0014 0.3604 0.0597 0.0114 -0.0019 0.0002 -0.0006 0.0020 0.0014 -0.0069 0.0139 -0.0343 0.0009 -0.0041 0.0075 12. (0.98968) BD ( 1) N 1- H 9 ( 68.47%) 0.8275* N 1 s( 21.19%)p 3.71( 78.63%)d 0.01( 0.18%) 0.0000 0.4601 0.0125 -0.0004 0.0001 0.6919 0.0014 0.0021 -0.0007 -0.2002 0.0115 -0.0002 -0.0013 0.5166 -0.0221 -0.0002 0.0030 -0.0061 -0.0009 0.0275 0.0015 -0.0017 -0.0020 0.0275 0.0008 -0.0148 0.0026 ( 31.53%) 0.5615* H 9 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0059 -0.0025 -0.0146 0.0092 -0.0190 13. (0.99388) BD ( 1) C 2- N 3 ( 34.58%) 0.5881* C 2 s( 26.89%)p 2.71( 72.83%)d 0.01( 0.28%) 0.0000 0.5157 -0.0545 -0.0032 -0.0001 0.1333 -0.0015 0.0020 -0.0006 0.4601 -0.0106 0.0085 -0.0001 -0.7014 -0.0810 -0.0007 -0.0017 0.0090 -0.0044 -0.0144 0.0013 -0.0342 0.0053 -0.0298 0.0127 0.0165 -0.0032 ( 65.42%) 0.8088* N 3 s( 30.12%)p 2.31( 69.57%)d 0.01( 0.31%) 0.0000 0.5486 -0.0179 -0.0027 -0.0001 -0.0324 0.0062 -0.0004 -0.0002 -0.5241 0.0427 0.0044 -0.0002 0.6465 -0.0015 0.0107 0.0001 -0.0061 0.0017 -0.0013 0.0012 -0.0272 -0.0048 -0.0193 0.0028 0.0437 -0.0022 14. (0.99417) BD ( 1) N 3- C 4 ( 60.90%) 0.7804* N 3 s( 30.29%)p 2.29( 69.45%)d 0.01( 0.25%) 0.0000 0.5504 -0.0038 0.0014 -0.0004 0.0130 0.0016 0.0007 -0.0005 0.8102 -0.0247 0.0044 0.0020 0.1921 0.0196 0.0077 0.0000 0.0119 -0.0004 -0.0051 0.0029 0.0321 0.0007 -0.0362 -0.0007 0.0000 -0.0048 ( 39.10%) 0.6253* C 4 s( 27.69%)p 2.61( 72.16%)d 0.01( 0.15%) 0.0000 0.5257 -0.0198 -0.0112 0.0003 0.0288 -0.0044 0.0012 0.0010 -0.7659 -0.0229 -0.0048 -0.0014 -0.3604 -0.0597 -0.0114 0.0019 0.0002 -0.0006 -0.0020 -0.0014 0.0069 -0.0139 -0.0343 0.0009 -0.0041 0.0075 15. (0.98968) BD ( 1) N 3- H 8 ( 68.47%) 0.8275* N 3 s( 21.19%)p 3.71( 78.63%)d 0.01( 0.18%) 0.0000 0.4601 0.0125 -0.0004 0.0001 0.6919 0.0014 0.0021 -0.0007 -0.2002 0.0115 -0.0002 -0.0013 -0.5166 0.0221 0.0002 -0.0030 -0.0061 -0.0009 -0.0275 -0.0015 0.0017 0.0020 0.0275 0.0008 -0.0148 0.0026 ( 31.53%) 0.5615* H 8 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0059 -0.0025 -0.0146 0.0092 0.0190 16. (0.99580) BD ( 1) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 36.97%)p 1.70( 62.87%)d 0.00( 0.16%) 0.0000 0.6079 -0.0128 -0.0006 0.0007 0.2638 -0.0113 -0.0039 -0.0004 0.0761 0.0339 -0.0090 0.0001 0.7427 0.0168 -0.0076 0.0045 0.0023 0.0011 0.0067 0.0000 -0.0044 -0.0019 -0.0088 -0.0078 0.0372 -0.0031 ( 50.00%) 0.7071* C 5 s( 36.97%)p 1.70( 62.87%)d 0.00( 0.16%) 0.0000 0.6079 -0.0128 -0.0006 0.0007 0.2638 -0.0113 -0.0039 -0.0004 0.0761 0.0339 -0.0090 0.0001 -0.7427 -0.0168 0.0076 -0.0045 0.0023 0.0011 -0.0067 0.0000 0.0044 0.0019 -0.0088 -0.0078 0.0372 -0.0031 17. (0.98222) BD ( 2) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 2.40%)p40.58( 97.49%)d 0.04( 0.10%) 0.0000 0.1548 -0.0059 -0.0054 -0.0001 -0.9616 0.0372 0.0130 0.0019 -0.0329 0.0121 0.0007 0.0007 0.2179 0.0023 -0.0056 0.0033 0.0016 -0.0013 -0.0301 -0.0003 -0.0044 0.0001 0.0003 -0.0010 0.0103 0.0001 ( 50.00%) 0.7071* C 5 s( 2.40%)p40.58( 97.49%)d 0.04( 0.10%) 0.0000 0.1548 -0.0059 -0.0054 -0.0001 -0.9616 0.0372 0.0130 0.0019 -0.0329 0.0121 0.0007 0.0007 -0.2179 -0.0023 0.0056 -0.0033 0.0016 -0.0013 0.0301 0.0003 0.0044 -0.0001 0.0003 -0.0010 0.0103 0.0001 18. (0.99246) BD ( 1) C 4- H 7 ( 60.65%) 0.7788* C 4 s( 32.85%)p 2.04( 67.11%)d 0.00( 0.04%) 0.0000 0.5727 0.0219 0.0074 -0.0008 -0.0469 -0.0022 -0.0007 0.0003 0.6339 -0.0073 0.0062 0.0000 -0.5166 0.0024 0.0042 0.0020 -0.0031 0.0004 0.0004 -0.0011 -0.0155 0.0073 -0.0110 0.0000 0.0034 0.0022 ( 39.35%) 0.6273* H 7 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0002 -0.0011 0.0025 -0.0219 0.0154 19. (0.99246) BD ( 1) C 5- H 6 ( 60.65%) 0.7788* C 5 s( 32.85%)p 2.04( 67.11%)d 0.00( 0.04%) 0.0000 0.5727 0.0219 0.0074 -0.0008 -0.0469 -0.0022 -0.0007 0.0003 0.6339 -0.0073 0.0062 0.0000 0.5166 -0.0024 -0.0042 -0.0020 -0.0031 0.0004 -0.0004 0.0011 0.0155 -0.0073 -0.0110 0.0000 0.0034 0.0022 ( 39.35%) 0.6273* H 6 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0002 -0.0011 0.0025 -0.0219 -0.0154 ---------------- non-Lewis ---------------------------------------------------- 20. (0.00978) BD*( 1) N 1- C 2 ( 34.58%) 0.5881* N 1 s( 30.12%)p 2.31( 69.57%)d 0.01( 0.31%) 0.0000 -0.5486 0.0179 0.0027 0.0001 0.0324 -0.0062 0.0004 0.0002 0.5241 -0.0427 -0.0044 0.0002 0.6465 -0.0015 0.0107 0.0001 0.0061 -0.0017 -0.0013 0.0012 -0.0272 -0.0048 0.0193 -0.0028 -0.0437 0.0022 ( 65.42%) -0.8088* C 2 s( 26.89%)p 2.71( 72.83%)d 0.01( 0.28%) 0.0000 -0.5157 0.0545 0.0032 0.0001 -0.1333 0.0015 -0.0020 0.0006 -0.4601 0.0106 -0.0085 0.0001 -0.7014 -0.0810 -0.0007 -0.0017 -0.0090 0.0044 -0.0144 0.0013 -0.0342 0.0053 0.0298 -0.0127 -0.0165 0.0032 21. (0.01316) BD*( 1) N 1- C 5 ( 39.10%) 0.6253* N 1 s( 30.29%)p 2.29( 69.45%)d 0.01( 0.25%) 0.0000 -0.5504 0.0038 -0.0014 0.0004 -0.0130 -0.0016 -0.0007 0.0005 -0.8102 0.0247 -0.0044 -0.0020 0.1921 0.0196 0.0077 0.0000 -0.0119 0.0004 -0.0051 0.0029 0.0321 0.0007 0.0362 0.0007 0.0000 0.0048 ( 60.90%) -0.7804* C 5 s( 27.69%)p 2.61( 72.16%)d 0.01( 0.15%) 0.0000 -0.5257 0.0198 0.0112 -0.0003 -0.0288 0.0044 -0.0012 -0.0010 0.7659 0.0229 0.0048 0.0014 -0.3604 -0.0597 -0.0114 0.0019 -0.0002 0.0006 -0.0020 -0.0014 0.0069 -0.0139 0.0343 -0.0009 0.0041 -0.0075 22. (0.03625) BD*( 1) N 1- H 9 ( 31.53%) 0.5615* N 1 s( 21.19%)p 3.71( 78.63%)d 0.01( 0.18%) 0.0000 -0.4601 -0.0125 0.0004 -0.0001 -0.6919 -0.0014 -0.0021 0.0007 0.2002 -0.0115 0.0002 0.0013 -0.5166 0.0221 0.0002 -0.0030 0.0061 0.0009 -0.0275 -0.0015 0.0017 0.0020 -0.0275 -0.0008 0.0148 -0.0026 ( 68.47%) -0.8275* H 9 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0059 0.0025 0.0146 -0.0092 0.0190 23. (0.00978) BD*( 1) C 2- N 3 ( 65.42%) 0.8088* C 2 s( 26.89%)p 2.71( 72.83%)d 0.01( 0.28%) 0.0000 0.5157 -0.0545 -0.0032 -0.0001 0.1333 -0.0015 0.0020 -0.0006 0.4601 -0.0106 0.0085 -0.0001 -0.7014 -0.0810 -0.0007 -0.0017 0.0090 -0.0044 -0.0144 0.0013 -0.0342 0.0053 -0.0298 0.0127 0.0165 -0.0032 ( 34.58%) -0.5881* N 3 s( 30.12%)p 2.31( 69.57%)d 0.01( 0.31%) 0.0000 0.5486 -0.0179 -0.0027 -0.0001 -0.0324 0.0062 -0.0004 -0.0002 -0.5241 0.0427 0.0044 -0.0002 0.6465 -0.0015 0.0107 0.0001 -0.0061 0.0017 -0.0013 0.0012 -0.0272 -0.0048 -0.0193 0.0028 0.0437 -0.0022 24. (0.01316) BD*( 1) N 3- C 4 ( 39.10%) 0.6253* N 3 s( 30.29%)p 2.29( 69.45%)d 0.01( 0.25%) 0.0000 -0.5504 0.0038 -0.0014 0.0004 -0.0130 -0.0016 -0.0007 0.0005 -0.8102 0.0247 -0.0044 -0.0020 -0.1921 -0.0196 -0.0077 0.0000 -0.0119 0.0004 0.0051 -0.0029 -0.0321 -0.0007 0.0362 0.0007 0.0000 0.0048 ( 60.90%) -0.7804* C 4 s( 27.69%)p 2.61( 72.16%)d 0.01( 0.15%) 0.0000 -0.5257 0.0198 0.0112 -0.0003 -0.0288 0.0044 -0.0012 -0.0010 0.7659 0.0229 0.0048 0.0014 0.3604 0.0597 0.0114 -0.0019 -0.0002 0.0006 0.0020 0.0014 -0.0069 0.0139 0.0343 -0.0009 0.0041 -0.0075 25. (0.03625) BD*( 1) N 3- H 8 ( 31.53%) 0.5615* N 3 s( 21.19%)p 3.71( 78.63%)d 0.01( 0.18%) 0.0000 -0.4601 -0.0125 0.0004 -0.0001 -0.6919 -0.0014 -0.0021 0.0007 0.2002 -0.0115 0.0002 0.0013 0.5166 -0.0221 -0.0002 0.0030 0.0061 0.0009 0.0275 0.0015 -0.0017 -0.0020 -0.0275 -0.0008 0.0148 -0.0026 ( 68.47%) -0.8275* H 8 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0059 0.0025 0.0146 -0.0092 -0.0190 26. (0.01787) BD*( 1) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 36.97%)p 1.70( 62.87%)d 0.00( 0.16%) 0.0000 0.6079 -0.0128 -0.0006 0.0007 0.2638 -0.0113 -0.0039 -0.0004 0.0761 0.0339 -0.0090 0.0001 0.7427 0.0168 -0.0076 0.0045 0.0023 0.0011 0.0067 0.0000 -0.0044 -0.0019 -0.0088 -0.0078 0.0372 -0.0031 ( 50.00%) -0.7071* C 5 s( 36.97%)p 1.70( 62.87%)d 0.00( 0.16%) 0.0000 0.6079 -0.0128 -0.0006 0.0007 0.2638 -0.0113 -0.0039 -0.0004 0.0761 0.0339 -0.0090 0.0001 -0.7427 -0.0168 0.0076 -0.0045 0.0023 0.0011 -0.0067 0.0000 0.0044 0.0019 -0.0088 -0.0078 0.0372 -0.0031 27. (0.07706) BD*( 2) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 2.40%)p40.58( 97.49%)d 0.04( 0.10%) 0.0000 0.1548 -0.0059 -0.0054 -0.0001 -0.9616 0.0372 0.0130 0.0019 -0.0329 0.0121 0.0007 0.0007 0.2179 0.0023 -0.0056 0.0033 0.0016 -0.0013 -0.0301 -0.0003 -0.0044 0.0001 0.0003 -0.0010 0.0103 0.0001 ( 50.00%) -0.7071* C 5 s( 2.40%)p40.58( 97.49%)d 0.04( 0.10%) 0.0000 0.1548 -0.0059 -0.0054 -0.0001 -0.9616 0.0372 0.0130 0.0019 -0.0329 0.0121 0.0007 0.0007 -0.2179 -0.0023 0.0056 -0.0033 0.0016 -0.0013 0.0301 0.0003 0.0044 -0.0001 0.0003 -0.0010 0.0103 0.0001 28. (0.00906) BD*( 1) C 4- H 7 ( 39.35%) 0.6273* C 4 s( 32.85%)p 2.04( 67.11%)d 0.00( 0.04%) 0.0000 -0.5727 -0.0219 -0.0074 0.0008 0.0469 0.0022 0.0007 -0.0003 -0.6339 0.0073 -0.0062 0.0000 0.5166 -0.0024 -0.0042 -0.0020 0.0031 -0.0004 -0.0004 0.0011 0.0155 -0.0073 0.0110 0.0000 -0.0034 -0.0022 ( 60.65%) -0.7788* H 7 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0002 0.0011 -0.0025 0.0219 -0.0154 29. (0.00906) BD*( 1) C 5- H 6 ( 39.35%) 0.6273* C 5 s( 32.85%)p 2.04( 67.11%)d 0.00( 0.04%) 0.0000 -0.5727 -0.0219 -0.0074 0.0008 0.0469 0.0022 0.0007 -0.0003 -0.6339 0.0073 -0.0062 0.0000 -0.5166 0.0024 0.0042 0.0020 0.0031 -0.0004 0.0004 -0.0011 -0.0155 0.0073 0.0110 0.0000 -0.0034 -0.0022 ( 60.65%) -0.7788* H 6 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0002 0.0011 -0.0025 0.0219 0.0154 30. (0.00412) RY ( 1) N 1 s( 2.37%)p36.09( 85.62%)d 5.06( 12.01%) 0.0000 0.0082 -0.1014 0.1153 0.0091 0.0392 -0.7146 -0.0248 -0.0632 -0.0043 -0.2633 0.0447 0.0193 -0.0108 0.5043 0.1129 -0.0212 -0.1352 0.0100 -0.2716 -0.1073 0.0161 -0.0183 -0.1194 -0.0100 -0.0276 0.0256 31. (0.00102) RY ( 2) N 1 s( 5.94%)p11.44( 67.98%)d 4.39( 26.08%) 0.0000 0.0025 0.2104 0.1231 0.0006 -0.0126 -0.2519 -0.0124 -0.0642 -0.0267 -0.2896 -0.0181 0.0653 -0.0120 -0.7220 -0.0317 -0.0171 -0.1138 0.0140 -0.2494 -0.1079 0.1490 0.1306 -0.1085 -0.1794 -0.2694 -0.1342 32. (0.00036) RY ( 3) N 1 s( 8.83%)p 4.04( 35.70%)d 6.28( 55.47%) 0.0000 0.0059 0.2248 0.1923 -0.0265 -0.0093 -0.3098 0.1132 0.0035 0.0143 0.4215 -0.2600 -0.0251 0.0043 -0.0226 -0.0371 -0.0123 0.6616 0.2396 -0.1277 0.0806 0.1012 0.0499 0.1547 0.0070 -0.0013 0.0067 33. (0.00029) RY ( 4) N 1 s( 14.48%)p 4.26( 61.64%)d 1.65( 23.89%) 0.0000 0.0038 0.3504 0.1471 -0.0179 -0.0006 0.1239 0.0687 0.0107 0.0138 0.2833 0.5631 0.0080 -0.0046 0.1135 0.4294 0.0364 -0.0575 0.0457 -0.0437 0.0027 0.2687 -0.2404 -0.1600 -0.0310 -0.2679 -0.0567 34. (0.00024) RY ( 5) N 1 s( 22.60%)p 1.76( 39.78%)d 1.67( 37.63%) 0.0000 -0.0067 0.3394 -0.3322 -0.0187 0.0146 -0.0285 -0.1639 0.0365 -0.0222 -0.3514 0.1167 0.0473 -0.0242 0.1973 -0.4300 0.0655 0.3355 0.0385 0.3181 0.0364 0.1057 -0.0986 -0.2154 0.0040 -0.3031 -0.0214 35. (0.00014) RY ( 6) N 1 s( 25.70%)p 1.07( 27.60%)d 1.82( 46.70%) 0.0000 -0.0043 0.4470 -0.2346 -0.0454 0.0041 -0.0356 0.3419 0.0212 0.0038 0.0490 0.2744 0.0107 0.0150 0.0596 -0.2728 -0.0372 -0.1031 -0.1043 -0.2791 0.0130 -0.2036 0.1463 0.0527 -0.1404 0.4868 -0.2124 36. (0.00007) RY ( 7) N 1 s( 1.72%)p31.61( 54.36%)d25.54( 43.92%) 37. (0.00006) RY ( 8) N 1 s( 8.81%)p 4.15( 36.61%)d 6.19( 54.58%) 38. (0.00002) RY ( 9) N 1 s( 8.10%)p 4.33( 35.03%)d 7.02( 56.87%) 39. (0.00001) RY (10) N 1 s( 14.56%)p 1.80( 26.21%)d 4.07( 59.23%) 40. (0.00000) RY (11) N 1 s( 5.00%)p 8.80( 44.01%)d10.19( 50.98%) 41. (0.00000) RY (12) N 1 s( 59.07%)p 0.33( 19.34%)d 0.37( 21.60%) 42. (0.00000) RY (13) N 1 s( 9.81%)p 4.56( 44.73%)d 4.63( 45.46%) 43. (0.00000) RY (14) N 1 s( 11.66%)p 4.76( 55.56%)d 2.81( 32.77%) 44. (0.00000) RY (15) N 1 s( 10.28%)p 3.27( 33.59%)d 5.46( 56.13%) 45. (0.00000) RY (16) N 1 s( 24.56%)p 1.24( 30.41%)d 1.83( 45.03%) 46. (0.00000) RY (17) N 1 s( 4.88%)p 8.30( 40.52%)d11.19( 54.60%) 47. (0.00000) RY (18) N 1 s( 38.52%)p 0.58( 22.32%)d 1.02( 39.16%) 48. (0.00000) RY (19) N 1 s( 4.80%)p 3.45( 16.54%)d16.40( 78.66%) 49. (0.00000) RY (20) N 1 s( 6.00%)p 9.32( 55.95%)d 6.34( 38.05%) 50. (0.00000) RY (21) N 1 s( 6.78%)p 8.38( 56.86%)d 5.36( 36.36%) 51. (0.00000) RY (22) N 1 s( 5.71%)p 1.81( 10.34%)d14.70( 83.95%) 52. (0.00437) RY ( 1) C 2 s( 18.00%)p 4.09( 73.62%)d 0.47( 8.38%) 0.0000 0.0129 0.3767 -0.1937 -0.0205 0.0626 0.8379 0.0754 -0.1060 0.0328 0.0247 -0.1071 0.0065 0.0000 0.0000 0.0000 0.0000 0.0767 0.1166 0.0000 0.0000 0.0000 0.0000 0.1298 -0.0523 -0.2085 0.0364 53. (0.00200) RY ( 2) C 2 s( 2.15%)p39.71( 85.48%)d 5.74( 12.36%) 0.0000 -0.0067 0.1056 -0.1016 0.0002 0.0045 -0.1324 0.0412 0.0037 0.0351 0.9105 -0.0692 -0.0235 0.0000 0.0000 0.0000 0.0000 0.0150 -0.0051 0.0000 0.0000 0.0000 0.0000 -0.1894 -0.0359 -0.1467 0.2544 54. (0.00106) RY ( 3) C 2 s( 0.00%)p 1.00( 85.56%)d 0.17( 14.44%) 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 -0.1172 0.8932 -0.1110 0.1784 0.0000 0.0000 0.2965 -0.0350 0.1782 0.1533 0.0000 0.0000 0.0000 0.0000 55. (0.00040) RY ( 4) C 2 s( 0.00%)p 1.00( 41.42%)d 1.41( 58.58%) 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 -0.0092 -0.1549 0.5558 0.2850 0.0000 0.0000 0.5482 0.3371 0.2616 -0.3211 0.0000 0.0000 0.0000 0.0000 56. (0.00039) RY ( 5) C 2 s( 39.99%)p 0.42( 16.74%)d 1.08( 43.27%) 0.0000 0.0238 0.5746 -0.2566 -0.0574 0.0128 -0.3736 0.0402 0.0562 0.0643 -0.1227 -0.0537 -0.0281 0.0000 0.0000 0.0000 0.0000 -0.5556 0.2399 0.0000 0.0000 0.0000 0.0000 0.1673 -0.0734 -0.1664 -0.0733 57. (0.00022) RY ( 6) C 2 s( 67.14%)p 0.09( 6.31%)d 0.40( 26.55%) 0.0000 0.0188 0.4886 0.6572 -0.0172 -0.0068 -0.1369 0.1262 -0.0454 0.0507 -0.0742 -0.0614 0.1203 0.0000 0.0000 0.0000 0.0000 0.2703 -0.1428 0.0000 0.0000 0.0000 0.0000 0.1826 -0.1131 0.0487 0.3516 58. (0.00016) RY ( 7) C 2 s( 0.00%)p 1.00( 11.32%)d 7.84( 88.68%) 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 0.0248 -0.1109 -0.2604 -0.1801 0.0000 0.0000 0.3393 0.6683 -0.2733 0.5003 0.0000 0.0000 0.0000 0.0000 59. (0.00008) RY ( 8) C 2 s( 1.71%)p21.44( 36.57%)d36.19( 61.73%) 60. (0.00003) RY ( 9) C 2 s( 17.99%)p 0.65( 11.68%)d 3.91( 70.33%) 61. (0.00002) RY (10) C 2 s( 0.00%)p 1.00( 10.50%)d 8.52( 89.50%) 62. (0.00000) RY (11) C 2 s( 5.78%)p14.89( 85.99%)d 1.43( 8.24%) 63. (0.00000) RY (12) C 2 s( 22.33%)p 2.76( 61.72%)d 0.71( 15.95%) 64. (0.00000) RY (13) C 2 s( 10.00%)p 4.48( 44.77%)d 4.52( 45.23%) 65. (0.00000) RY (14) C 2 s( 1.56%)p 5.72( 8.90%)d57.53( 89.54%) 66. (0.00000) RY (15) C 2 s( 29.42%)p 1.92( 56.42%)d 0.48( 14.16%) 67. (0.00000) RY (16) C 2 s( 20.62%)p 0.99( 20.43%)d 2.86( 58.94%) 68. (0.00000) RY (17) C 2 s( 0.00%)p 1.00( 31.29%)d 2.20( 68.71%) 69. (0.00000) RY (18) C 2 s( 0.00%)p 1.00( 34.57%)d 1.89( 65.43%) 70. (0.00000) RY (19) C 2 s( 19.33%)p 1.82( 35.17%)d 2.35( 45.50%) 71. (0.00000) RY (20) C 2 s( 2.03%)p 9.57( 19.42%)d38.70( 78.55%) 72. (0.00000) RY (21) C 2 s( 6.76%)p11.79( 79.72%)d 2.00( 13.52%) 73. (0.00000) RY (22) C 2 s( 34.54%)p 1.27( 43.71%)d 0.63( 21.76%) 74. (0.00412) RY ( 1) N 3 s( 2.37%)p36.09( 85.62%)d 5.06( 12.01%) 0.0000 0.0082 -0.1014 0.1153 0.0091 0.0392 -0.7146 -0.0248 -0.0632 -0.0043 -0.2633 0.0447 0.0193 0.0108 -0.5043 -0.1129 0.0212 -0.1352 0.0100 0.2716 0.1073 -0.0161 0.0183 -0.1194 -0.0100 -0.0276 0.0256 75. (0.00102) RY ( 2) N 3 s( 5.94%)p11.44( 67.98%)d 4.39( 26.08%) 0.0000 0.0025 0.2104 0.1231 0.0006 -0.0126 -0.2519 -0.0124 -0.0642 -0.0267 -0.2896 -0.0181 0.0653 0.0120 0.7220 0.0317 0.0171 -0.1138 0.0140 0.2494 0.1079 -0.1490 -0.1306 -0.1085 -0.1794 -0.2694 -0.1342 76. (0.00036) RY ( 3) N 3 s( 8.83%)p 4.04( 35.70%)d 6.28( 55.47%) 0.0000 0.0059 0.2248 0.1923 -0.0265 -0.0093 -0.3098 0.1132 0.0035 0.0143 0.4215 -0.2600 -0.0251 -0.0043 0.0226 0.0371 0.0123 0.6616 0.2396 0.1277 -0.0806 -0.1012 -0.0499 0.1547 0.0070 -0.0013 0.0067 77. (0.00029) RY ( 4) N 3 s( 14.48%)p 4.26( 61.64%)d 1.65( 23.89%) 0.0000 0.0038 0.3504 0.1471 -0.0179 -0.0006 0.1239 0.0687 0.0107 0.0138 0.2833 0.5631 0.0080 0.0046 -0.1135 -0.4294 -0.0364 -0.0575 0.0457 0.0437 -0.0027 -0.2687 0.2404 -0.1600 -0.0310 -0.2679 -0.0567 78. (0.00024) RY ( 5) N 3 s( 22.60%)p 1.76( 39.78%)d 1.67( 37.63%) 0.0000 -0.0067 0.3394 -0.3322 -0.0187 0.0146 -0.0285 -0.1639 0.0365 -0.0222 -0.3514 0.1167 0.0473 0.0242 -0.1973 0.4300 -0.0655 0.3355 0.0385 -0.3181 -0.0364 -0.1057 0.0986 -0.2154 0.0040 -0.3031 -0.0214 79. (0.00014) RY ( 6) N 3 s( 25.70%)p 1.07( 27.60%)d 1.82( 46.70%) 0.0000 -0.0043 0.4470 -0.2346 -0.0454 0.0041 -0.0356 0.3419 0.0212 0.0038 0.0490 0.2744 0.0107 -0.0150 -0.0596 0.2728 0.0372 -0.1031 -0.1043 0.2791 -0.0130 0.2036 -0.1463 0.0527 -0.1404 0.4868 -0.2124 80. (0.00007) RY ( 7) N 3 s( 1.72%)p31.61( 54.36%)d25.54( 43.92%) 81. (0.00006) RY ( 8) N 3 s( 8.81%)p 4.15( 36.61%)d 6.19( 54.58%) 82. (0.00002) RY ( 9) N 3 s( 8.10%)p 4.33( 35.03%)d 7.02( 56.87%) 83. (0.00001) RY (10) N 3 s( 14.56%)p 1.80( 26.21%)d 4.07( 59.23%) 84. (0.00000) RY (11) N 3 s( 5.00%)p 8.80( 44.01%)d10.19( 50.98%) 85. (0.00000) RY (12) N 3 s( 54.76%)p 0.49( 27.01%)d 0.33( 18.23%) 86. (0.00000) RY (13) N 3 s( 9.81%)p 4.56( 44.73%)d 4.63( 45.46%) 87. (0.00000) RY (14) N 3 s( 11.66%)p 4.76( 55.56%)d 2.81( 32.77%) 88. (0.00000) RY (15) N 3 s( 8.01%)p 5.05( 40.48%)d 6.43( 51.51%) 89. (0.00000) RY (16) N 3 s( 1.38%)p30.96( 42.81%)d40.36( 55.81%) 90. (0.00000) RY (17) N 3 s( 0.78%)p42.65( 33.18%)d84.89( 66.04%) 91. (0.00000) RY (18) N 3 s( 38.52%)p 0.58( 22.32%)d 1.02( 39.16%) 92. (0.00000) RY (19) N 3 s( 2.56%)p 9.18( 23.50%)d28.88( 73.94%) 93. (0.00000) RY (20) N 3 s( 46.80%)p 0.67( 31.48%)d 0.46( 21.72%) 94. (0.00000) RY (21) N 3 s( 6.78%)p 8.38( 56.86%)d 5.36( 36.36%) 95. (0.00000) RY (22) N 3 s( 1.01%)p 8.12( 8.22%)d89.56( 90.76%) 96. (0.00245) RY ( 1) C 4 s( 35.97%)p 1.39( 49.91%)d 0.39( 14.12%) 0.0000 0.0011 0.5597 -0.2153 0.0099 0.0213 0.2589 0.0686 -0.0182 -0.0071 0.5433 0.1072 -0.0196 -0.0052 -0.3187 -0.1296 0.0330 -0.0958 0.0373 -0.2225 -0.0663 -0.0010 -0.1052 0.2268 0.0650 -0.0324 -0.0944 97. (0.00165) RY ( 2) C 4 s( 19.54%)p 2.62( 51.11%)d 1.50( 29.34%) 0.0000 -0.0178 -0.2385 0.3716 0.0115 -0.0229 -0.2274 -0.1072 0.0183 0.0238 0.4489 -0.0747 -0.0341 -0.0083 -0.4863 0.0348 0.0212 0.2058 -0.0067 0.3645 0.1334 0.1526 -0.2227 -0.0776 -0.0888 0.0973 -0.0640 98. (0.00086) RY ( 3) C 4 s( 2.29%)p35.41( 81.08%)d 7.26( 16.63%) 0.0000 0.0197 -0.0162 0.1491 0.0042 0.0035 0.2873 0.0082 -0.0261 -0.0471 0.4392 -0.0411 0.1255 -0.0460 0.6767 0.2160 0.0905 0.1187 0.0368 0.2562 0.0794 0.1495 0.0410 0.2031 0.0600 0.0918 -0.0392 99. (0.00069) RY ( 4) C 4 s( 11.90%)p 5.96( 70.96%)d 1.44( 17.14%) 0.0000 0.0058 0.2917 -0.1839 0.0118 -0.0279 -0.7661 -0.2064 0.0766 -0.0198 0.1057 0.0609 0.0418 -0.0077 0.2293 0.0569 0.0224 0.3276 -0.0289 -0.1029 -0.1775 0.0903 0.0082 0.1071 0.0381 0.0070 -0.0014 100. (0.00046) RY ( 5) C 4 s( 18.33%)p 1.08( 19.84%)d 3.37( 61.83%) 0.0000 0.0103 0.3016 0.3012 0.0380 -0.0037 0.0722 -0.0012 -0.0048 -0.0075 -0.2908 0.2647 -0.0768 0.0127 -0.1450 -0.0906 -0.0563 0.0879 0.0170 0.1440 0.0378 0.5104 0.4792 0.2101 -0.0316 0.2259 -0.0424 101. (0.00024) RY ( 6) C 4 s( 35.24%)p 0.45( 15.74%)d 1.39( 49.02%) 0.0000 0.0047 0.0442 0.5914 0.0259 0.0054 -0.2021 0.0243 0.0464 -0.0174 0.1630 0.0298 -0.1017 -0.0004 0.0776 0.2341 -0.1219 -0.3585 0.1017 -0.5186 0.1629 -0.0589 0.0902 -0.0297 0.0865 -0.0848 0.1694 102. (0.00012) RY ( 7) C 4 s( 7.94%)p 4.52( 35.90%)d 7.07( 56.16%) 0.0000 -0.0044 0.2806 0.0057 0.0247 -0.0142 -0.0973 0.1952 -0.0278 -0.0121 0.0265 0.0353 -0.1276 0.0011 0.0937 -0.0513 -0.5298 -0.2057 -0.2796 0.4179 -0.0215 -0.1713 -0.1461 -0.0891 0.0962 0.2071 0.3940 103. (0.00007) RY ( 8) C 4 s( 3.85%)p13.70( 52.79%)d11.25( 43.36%) 104. (0.00004) RY ( 9) C 4 s( 9.85%)p 2.67( 26.26%)d 6.49( 63.89%) 105. (0.00002) RY (10) C 4 s( 5.26%)p 1.78( 9.37%)d16.23( 85.37%) 106. (0.00000) RY (11) C 4 s( 1.12%)p51.95( 58.33%)d36.11( 40.54%) 107. (0.00000) RY (12) C 4 s( 29.97%)p 0.56( 16.80%)d 1.78( 53.23%) 108. (0.00000) RY (13) C 4 s( 7.75%)p 8.39( 65.03%)d 3.51( 27.22%) 109. (0.00000) RY (14) C 4 s( 2.52%)p10.99( 27.73%)d27.66( 69.75%) 110. (0.00000) RY (15) C 4 s( 77.90%)p 0.18( 13.69%)d 0.11( 8.41%) 111. (0.00000) RY (16) C 4 s( 7.22%)p 6.78( 48.95%)d 6.07( 43.83%) 112. (0.00000) RY (17) C 4 s( 2.13%)p32.69( 69.65%)d13.25( 28.22%) 113. (0.00000) RY (18) C 4 s( 7.11%)p 4.86( 34.55%)d 8.21( 58.34%) 114. (0.00000) RY (19) C 4 s( 2.49%)p18.88( 46.93%)d20.35( 50.58%) 115. (0.00000) RY (20) C 4 s( 5.54%)p 7.11( 39.40%)d 9.93( 55.05%) 116. (0.00000) RY (21) C 4 s( 2.42%)p 8.97( 21.70%)d31.36( 75.88%) 117. (0.00000) RY (22) C 4 s( 3.74%)p11.93( 44.64%)d13.79( 51.62%) 118. (0.00245) RY ( 1) C 5 s( 35.97%)p 1.39( 49.91%)d 0.39( 14.12%) 0.0000 0.0011 0.5597 -0.2153 0.0099 0.0213 0.2589 0.0686 -0.0182 -0.0071 0.5433 0.1072 -0.0196 0.0052 0.3187 0.1296 -0.0330 -0.0958 0.0373 0.2225 0.0663 0.0010 0.1052 0.2268 0.0650 -0.0324 -0.0944 119. (0.00165) RY ( 2) C 5 s( 19.54%)p 2.62( 51.11%)d 1.50( 29.34%) 0.0000 -0.0178 -0.2385 0.3716 0.0115 -0.0229 -0.2274 -0.1072 0.0183 0.0238 0.4489 -0.0747 -0.0341 0.0083 0.4863 -0.0348 -0.0212 0.2058 -0.0067 -0.3645 -0.1334 -0.1526 0.2227 -0.0776 -0.0888 0.0973 -0.0640 120. (0.00086) RY ( 3) C 5 s( 2.29%)p35.41( 81.08%)d 7.26( 16.63%) 0.0000 0.0197 -0.0162 0.1491 0.0042 0.0035 0.2873 0.0082 -0.0261 -0.0471 0.4392 -0.0411 0.1255 0.0460 -0.6767 -0.2160 -0.0905 0.1187 0.0368 -0.2562 -0.0794 -0.1495 -0.0410 0.2031 0.0600 0.0918 -0.0392 121. (0.00069) RY ( 4) C 5 s( 11.90%)p 5.96( 70.96%)d 1.44( 17.14%) 0.0000 0.0058 0.2917 -0.1839 0.0118 -0.0279 -0.7661 -0.2064 0.0766 -0.0198 0.1057 0.0609 0.0418 0.0077 -0.2293 -0.0569 -0.0224 0.3276 -0.0289 0.1029 0.1775 -0.0903 -0.0082 0.1071 0.0381 0.0070 -0.0014 122. (0.00046) RY ( 5) C 5 s( 18.33%)p 1.08( 19.84%)d 3.37( 61.83%) 0.0000 0.0103 0.3016 0.3012 0.0380 -0.0037 0.0722 -0.0012 -0.0048 -0.0075 -0.2908 0.2647 -0.0768 -0.0127 0.1450 0.0906 0.0563 0.0879 0.0170 -0.1440 -0.0378 -0.5104 -0.4792 0.2101 -0.0316 0.2259 -0.0424 123. (0.00024) RY ( 6) C 5 s( 35.24%)p 0.45( 15.74%)d 1.39( 49.02%) 0.0000 0.0047 0.0442 0.5914 0.0259 0.0054 -0.2021 0.0243 0.0464 -0.0174 0.1630 0.0298 -0.1017 0.0004 -0.0776 -0.2341 0.1219 -0.3585 0.1017 0.5186 -0.1629 0.0589 -0.0902 -0.0297 0.0865 -0.0848 0.1694 124. (0.00012) RY ( 7) C 5 s( 7.94%)p 4.52( 35.90%)d 7.07( 56.16%) 0.0000 -0.0044 0.2806 0.0057 0.0247 -0.0142 -0.0973 0.1952 -0.0278 -0.0121 0.0265 0.0353 -0.1276 -0.0011 -0.0937 0.0513 0.5298 -0.2057 -0.2796 -0.4179 0.0215 0.1713 0.1461 -0.0891 0.0962 0.2071 0.3940 125. (0.00007) RY ( 8) C 5 s( 3.85%)p13.70( 52.79%)d11.25( 43.36%) 126. (0.00004) RY ( 9) C 5 s( 9.85%)p 2.67( 26.26%)d 6.49( 63.89%) 127. (0.00002) RY (10) C 5 s( 5.26%)p 1.78( 9.37%)d16.23( 85.37%) 128. (0.00000) RY (11) C 5 s( 1.12%)p51.95( 58.33%)d36.10( 40.54%) 129. (0.00000) RY (12) C 5 s( 29.97%)p 0.56( 16.80%)d 1.78( 53.23%) 130. (0.00000) RY (13) C 5 s( 1.93%)p30.71( 59.12%)d20.23( 38.95%) 131. (0.00000) RY (14) C 5 s( 1.20%)p33.98( 40.89%)d48.12( 57.91%) 132. (0.00000) RY (15) C 5 s( 70.66%)p 0.20( 14.37%)d 0.21( 14.97%) 133. (0.00000) RY (16) C 5 s( 4.96%)p 3.01( 14.91%)d16.14( 80.12%) 134. (0.00000) RY (17) C 5 s( 2.87%)p25.17( 72.21%)d 8.69( 24.92%) 135. (0.00000) RY (18) C 5 s( 7.11%)p 4.86( 34.55%)d 8.21( 58.34%) 136. (0.00000) RY (19) C 5 s( 18.84%)p 2.58( 48.61%)d 1.73( 32.56%) 137. (0.00000) RY (20) C 5 s( 5.54%)p 7.11( 39.40%)d 9.93( 55.05%) 138. (0.00000) RY (21) C 5 s( 2.42%)p 8.97( 21.70%)d31.36( 75.88%) 139. (0.00000) RY (22) C 5 s( 3.29%)p20.22( 66.49%)d 9.19( 30.22%) 140. (0.00056) RY ( 1) H 6 s( 95.91%)p 0.04( 4.09%) 0.0043 0.9691 0.1407 -0.1464 0.1332 0.0423 141. (0.00019) RY ( 2) H 6 s( 60.62%)p 0.65( 39.38%) -0.0138 -0.0754 0.7748 -0.2524 -0.4232 -0.3886 142. (0.00009) RY ( 3) H 6 s( 6.83%)p13.63( 93.17%) 143. (0.00003) RY ( 4) H 6 s( 35.80%)p 1.79( 64.20%) 144. (0.00001) RY ( 5) H 6 s( 0.91%)p99.99( 99.09%) 145. (0.00056) RY ( 1) H 7 s( 95.91%)p 0.04( 4.09%) 0.0043 0.9691 0.1407 -0.1464 0.1332 -0.0423 146. (0.00019) RY ( 2) H 7 s( 60.62%)p 0.65( 39.38%) -0.0138 -0.0754 0.7748 -0.2524 -0.4232 0.3886 147. (0.00009) RY ( 3) H 7 s( 6.83%)p13.63( 93.17%) 148. (0.00003) RY ( 4) H 7 s( 35.80%)p 1.79( 64.20%) 149. (0.00001) RY ( 5) H 7 s( 0.91%)p99.99( 99.09%) 150. (0.00465) RY ( 1) H 8 s( 98.43%)p 0.02( 1.57%) 0.0071 0.9920 0.0153 0.1045 0.0680 -0.0134 151. (0.00028) RY ( 2) H 8 s( 21.24%)p 3.71( 78.76%) 0.0022 0.0767 0.4544 -0.7162 -0.2148 -0.4780 152. (0.00012) RY ( 3) H 8 s( 62.37%)p 0.60( 37.63%) -0.0104 -0.0292 0.7891 0.0508 0.2792 0.5439 153. (0.00007) RY ( 4) H 8 s( 0.96%)p99.99( 99.04%) 154. (0.00001) RY ( 5) H 8 s( 17.08%)p 4.86( 82.92%) 155. (0.00465) RY ( 1) H 9 s( 98.43%)p 0.02( 1.57%) 0.0071 0.9920 0.0153 0.1045 0.0680 0.0134 156. (0.00028) RY ( 2) H 9 s( 21.24%)p 3.71( 78.76%) 0.0022 0.0767 0.4544 -0.7162 -0.2148 0.4780 157. (0.00012) RY ( 3) H 9 s( 62.37%)p 0.60( 37.63%) -0.0104 -0.0292 0.7891 0.0508 0.2792 -0.5439 158. (0.00007) RY ( 4) H 9 s( 0.96%)p99.99( 99.04%) 159. (0.00001) RY ( 5) H 9 s( 17.08%)p 4.86( 82.92%) 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) N 1 -- -- 54.5 192.1 -- -- -- -- 7. LP ( 1) C 2 -- -- 90.0 262.5 -- -- -- -- 8. LP ( 2) C 2 -- -- 90.0 166.9 -- -- -- -- 9. LP ( 1) N 3 -- -- 125.5 192.1 -- -- -- -- 10. BD ( 1) N 1- C 2 146.2 259.6 141.6 266.1 6.0 33.0 74.8 2.8 11. BD ( 1) N 1- C 5 110.5 90.0 104.4 88.6 6.2 65.3 271.6 4.5 12. BD ( 1) N 1- H 9 48.9 342.4 54.4 344.2 5.7 -- -- -- 13. BD ( 1) C 2- N 3 146.2 79.6 147.0 74.8 2.8 38.4 266.1 6.0 14. BD ( 1) N 3- C 4 69.5 90.0 75.6 88.6 6.2 114.7 271.6 4.5 15. BD ( 1) N 3- H 8 131.1 342.4 125.6 344.2 5.7 -- -- -- 16. BD ( 1) C 4- C 5 0.0 0.0 16.6 15.9 16.6 163.4 15.9 16.6 17. BD ( 2) C 4- C 5 0.0 0.0 72.2 182.2 72.2 107.8 182.2 72.2 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 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) N 1 22. BD*( 1) N 1- H 9 0.98 0.69 0.033 6. LP ( 1) N 1 23. BD*( 1) C 2- N 3 2.02 0.73 0.048 6. LP ( 1) N 1 26. BD*( 1) C 4- C 5 1.70 0.89 0.049 6. LP ( 1) N 1 27. BD*( 2) C 4- C 5 4.37 0.38 0.052 6. LP ( 1) N 1 29. BD*( 1) C 5- H 6 0.52 0.73 0.025 6. LP ( 1) N 1 52. RY ( 1) C 2 0.53 1.11 0.031 6. LP ( 1) N 1 121. RY ( 4) C 5 0.36 1.27 0.027 6. LP ( 1) N 1 155. RY ( 1) H 9 0.48 0.91 0.027 6. LP ( 1) N 1 156. RY ( 2) H 9 0.30 2.29 0.033 7. LP ( 1) C 2 21. BD*( 1) N 1- C 5 2.32 0.74 0.052 7. LP ( 1) C 2 24. BD*( 1) N 3- C 4 2.32 0.74 0.052 7. LP ( 1) C 2 73. RY (22) C 2 0.27 9.92 0.065 8. LP ( 2) C 2 22. BD*( 1) N 1- H 9 6.20 0.57 0.075 8. LP ( 2) C 2 25. BD*( 1) N 3- H 8 6.20 0.57 0.075 8. LP ( 2) C 2 30. RY ( 1) N 1 0.88 0.97 0.037 8. LP ( 2) C 2 56. RY ( 5) C 2 0.40 1.20 0.028 8. LP ( 2) C 2 73. RY (22) C 2 0.27 9.77 0.065 8. LP ( 2) C 2 74. RY ( 1) N 3 0.88 0.97 0.037 9. LP ( 1) N 3 20. BD*( 1) N 1- C 2 2.02 0.73 0.048 9. LP ( 1) N 3 25. BD*( 1) N 3- H 8 0.98 0.69 0.033 9. LP ( 1) N 3 26. BD*( 1) C 4- C 5 1.70 0.89 0.049 9. LP ( 1) N 3 27. BD*( 2) C 4- C 5 4.37 0.38 0.052 9. LP ( 1) N 3 28. BD*( 1) C 4- H 7 0.52 0.73 0.025 9. LP ( 1) N 3 52. RY ( 1) C 2 0.53 1.11 0.031 9. LP ( 1) N 3 99. RY ( 4) C 4 0.36 1.27 0.027 9. LP ( 1) N 3 150. RY ( 1) H 8 0.48 0.91 0.027 9. LP ( 1) N 3 151. RY ( 2) H 8 0.30 2.29 0.033 10. BD ( 1) N 1- C 2 21. BD*( 1) N 1- C 5 0.29 1.06 0.022 10. BD ( 1) N 1- C 2 25. BD*( 1) N 3- H 8 0.36 1.05 0.024 10. BD ( 1) N 1- C 2 29. BD*( 1) C 5- H 6 1.73 1.09 0.055 10. BD ( 1) N 1- C 2 118. RY ( 1) C 5 0.64 2.80 0.054 10. BD ( 1) N 1- C 2 120. RY ( 3) C 5 0.33 1.71 0.030 11. BD ( 1) N 1- C 5 23. BD*( 1) C 2- N 3 0.45 1.08 0.028 11. BD ( 1) N 1- C 5 24. BD*( 1) N 3- C 4 0.53 1.05 0.030 11. BD ( 1) N 1- C 5 26. BD*( 1) C 4- C 5 0.31 1.24 0.025 11. BD ( 1) N 1- C 5 28. BD*( 1) C 4- H 7 1.43 1.09 0.050 11. BD ( 1) N 1- C 5 53. RY ( 2) C 2 0.37 1.50 0.030 11. BD ( 1) N 1- C 5 54. RY ( 3) C 2 0.33 1.58 0.029 11. BD ( 1) N 1- C 5 100. RY ( 5) C 4 0.48 2.56 0.044 12. BD ( 1) N 1- H 9 27. BD*( 2) C 4- C 5 1.82 0.66 0.044 12. BD ( 1) N 1- H 9 52. RY ( 1) C 2 0.27 1.39 0.024 12. BD ( 1) N 1- H 9 53. RY ( 2) C 2 0.25 1.43 0.024 12. BD ( 1) N 1- H 9 118. RY ( 1) C 5 0.35 2.72 0.039 13. BD ( 1) C 2- N 3 22. BD*( 1) N 1- H 9 0.36 1.05 0.024 13. BD ( 1) C 2- N 3 24. BD*( 1) N 3- C 4 0.29 1.06 0.022 13. BD ( 1) C 2- N 3 28. BD*( 1) C 4- H 7 1.73 1.09 0.055 13. BD ( 1) C 2- N 3 96. RY ( 1) C 4 0.64 2.80 0.054 13. BD ( 1) C 2- N 3 98. RY ( 3) C 4 0.33 1.71 0.030 14. BD ( 1) N 3- C 4 20. BD*( 1) N 1- C 2 0.45 1.08 0.028 14. BD ( 1) N 3- C 4 21. BD*( 1) N 1- C 5 0.53 1.05 0.030 14. BD ( 1) N 3- C 4 26. BD*( 1) C 4- C 5 0.31 1.24 0.025 14. BD ( 1) N 3- C 4 29. BD*( 1) C 5- H 6 1.43 1.09 0.050 14. BD ( 1) N 3- C 4 53. RY ( 2) C 2 0.37 1.50 0.030 14. BD ( 1) N 3- C 4 54. RY ( 3) C 2 0.33 1.58 0.029 14. BD ( 1) N 3- C 4 122. RY ( 5) C 5 0.48 2.56 0.044 15. BD ( 1) N 3- H 8 27. BD*( 2) C 4- C 5 1.82 0.66 0.044 15. BD ( 1) N 3- H 8 52. RY ( 1) C 2 0.27 1.39 0.024 15. BD ( 1) N 3- H 8 53. RY ( 2) C 2 0.25 1.43 0.024 15. BD ( 1) N 3- H 8 96. RY ( 1) C 4 0.35 2.72 0.039 16. BD ( 1) C 4- C 5 28. BD*( 1) C 4- H 7 0.69 1.03 0.034 16. BD ( 1) C 4- C 5 29. BD*( 1) C 5- H 6 0.69 1.03 0.034 17. BD ( 2) C 4- C 5 22. BD*( 1) N 1- H 9 2.29 0.68 0.050 17. BD ( 2) C 4- C 5 25. BD*( 1) N 3- H 8 2.29 0.68 0.050 18. BD ( 1) C 4- H 7 21. BD*( 1) N 1- C 5 1.28 0.90 0.043 18. BD ( 1) C 4- H 7 23. BD*( 1) C 2- N 3 0.79 0.92 0.034 18. BD ( 1) C 4- H 7 26. BD*( 1) C 4- C 5 0.41 1.08 0.026 18. BD ( 1) C 4- H 7 75. RY ( 2) N 3 0.26 1.77 0.027 18. BD ( 1) C 4- H 7 118. RY ( 1) C 5 0.60 2.64 0.050 18. BD ( 1) C 4- H 7 124. RY ( 7) C 5 0.43 3.30 0.048 19. BD ( 1) C 5- H 6 20. BD*( 1) N 1- C 2 0.79 0.92 0.034 19. BD ( 1) C 5- H 6 24. BD*( 1) N 3- C 4 1.28 0.90 0.043 19. BD ( 1) C 5- H 6 26. BD*( 1) C 4- C 5 0.41 1.08 0.026 19. BD ( 1) C 5- H 6 31. RY ( 2) N 1 0.26 1.77 0.027 19. BD ( 1) C 5- H 6 96. RY ( 1) C 4 0.60 2.64 0.050 19. BD ( 1) C 5- H 6 102. RY ( 7) C 4 0.43 3.30 0.048 19. BD ( 1) C 5- H 6 136. RY (19) C 5 0.32 7.63 0.062 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C3H4N2) ------ Lewis -------------------------------------- 1. CR ( 1) N 1 1.00000 -14.34610 2. CR ( 1) C 2 0.99999 -10.23184 3. CR ( 1) N 3 1.00000 -14.34610 4. CR ( 1) C 4 0.99999 -10.20667 5. CR ( 1) C 5 0.99999 -10.20667 6. LP ( 1) N 1 0.94369 -0.31971 27(v),23(v),26(v),22(g) 52(v),29(v),155(v),121(v) 156(v) 7. LP ( 1) C 2 0.98004 -0.35222 21(v),24(v),73(g) 8. LP ( 2) C 2 0.93623 -0.19484 22(v),25(v),30(v),74(v) 56(g),73(g) 9. LP ( 1) N 3 0.94369 -0.31971 27(v),20(v),26(v),25(g) 52(v),28(v),150(v),99(v) 151(v) 10. BD ( 1) N 1- C 2 0.99388 -0.67477 29(v),118(v),25(v),120(v) 21(g) 11. BD ( 1) N 1- C 5 0.99417 -0.67053 28(v),24(v),100(v),23(v) 53(v),54(v),26(g) 12. BD ( 1) N 1- H 9 0.98968 -0.59499 27(v),118(v),52(v),53(v) 13. BD ( 1) C 2- N 3 0.99388 -0.67477 28(v),96(v),22(v),98(v) 24(g) 14. BD ( 1) N 3- C 4 0.99417 -0.67053 29(v),21(v),122(v),20(v) 53(v),54(v),26(g) 15. BD ( 1) N 3- H 8 0.98968 -0.59499 27(v),96(v),52(v),53(v) 16. BD ( 1) C 4- C 5 0.99580 -0.61558 28(g),29(g) 17. BD ( 2) C 4- C 5 0.98222 -0.31200 22(v),25(v) 18. BD ( 1) C 4- H 7 0.99246 -0.51568 21(v),23(v),118(v),124(v) 26(g),75(v) 19. BD ( 1) C 5- H 6 0.99246 -0.51568 24(v),20(v),96(v),102(v) 26(g),136(g),31(v) ------ non-Lewis ---------------------------------- 20. BD*( 1) N 1- C 2 0.00978 0.40871 21. BD*( 1) N 1- C 5 0.01316 0.38429 22. BD*( 1) N 1- H 9 0.03625 0.37293 23. BD*( 1) C 2- N 3 0.00978 0.40871 24. BD*( 1) N 3- C 4 0.01316 0.38429 25. BD*( 1) N 3- H 8 0.03625 0.37293 26. BD*( 1) C 4- C 5 0.01787 0.56786 27. BD*( 2) C 4- C 5 0.07706 0.06427 28. BD*( 1) C 4- H 7 0.00906 0.41476 29. BD*( 1) C 5- H 6 0.00906 0.41476 30. RY ( 1) N 1 0.00412 0.77133 31. RY ( 2) N 1 0.00102 1.25432 32. RY ( 3) N 1 0.00036 1.37316 33. RY ( 4) N 1 0.00029 1.44306 34. RY ( 5) N 1 0.00024 1.58627 35. RY ( 6) N 1 0.00014 2.06720 36. RY ( 7) N 1 0.00007 1.96685 37. RY ( 8) N 1 0.00006 2.15876 38. RY ( 9) N 1 0.00002 1.51625 39. RY (10) N 1 0.00001 3.11264 40. RY (11) N 1 0.00000 2.92242 41. RY (12) N 1 0.00000 20.19384 42. RY (13) N 1 0.00000 4.16649 43. RY (14) N 1 0.00000 3.04742 44. RY (15) N 1 0.00000 4.98186 45. RY (16) N 1 0.00000 10.06775 46. RY (17) N 1 0.00000 5.38067 47. RY (18) N 1 0.00000 2.01644 48. RY (19) N 1 0.00000 4.35471 49. RY (20) N 1 0.00000 3.91271 50. RY (21) N 1 0.00000 3.55025 51. RY (22) N 1 0.00000 5.57916 52. RY ( 1) C 2 0.00437 0.79524 53. RY ( 2) C 2 0.00200 0.83214 54. RY ( 3) C 2 0.00106 0.91412 55. RY ( 4) C 2 0.00040 1.82795 56. RY ( 5) C 2 0.00039 1.00883 57. RY ( 6) C 2 0.00022 1.27854 58. RY ( 7) C 2 0.00016 3.11841 59. RY ( 8) C 2 0.00008 1.91975 60. RY ( 9) C 2 0.00003 1.47320 61. RY (10) C 2 0.00002 1.90882 62. RY (11) C 2 0.00000 2.77269 63. RY (12) C 2 0.00000 4.33501 64. RY (13) C 2 0.00000 1.43258 65. RY (14) C 2 0.00000 3.25425 66. RY (15) C 2 0.00000 4.66645 67. RY (16) C 2 0.00000 2.06229 68. RY (17) C 2 0.00000 2.41874 69. RY (18) C 2 0.00000 2.00914 70. RY (19) C 2 0.00000 3.33251 71. RY (20) C 2 0.00000 2.98653 72. RY (21) C 2 0.00000 3.91515 73. RY (22) C 2 0.00000 9.57177 74. RY ( 1) N 3 0.00412 0.77133 75. RY ( 2) N 3 0.00102 1.25432 76. RY ( 3) N 3 0.00036 1.37316 77. RY ( 4) N 3 0.00029 1.44306 78. RY ( 5) N 3 0.00024 1.58627 79. RY ( 6) N 3 0.00014 2.06720 80. RY ( 7) N 3 0.00007 1.96685 81. RY ( 8) N 3 0.00006 2.15876 82. RY ( 9) N 3 0.00002 1.51625 83. RY (10) N 3 0.00001 3.11264 84. RY (11) N 3 0.00000 2.92242 85. RY (12) N 3 0.00000 20.49750 86. RY (13) N 3 0.00000 4.16649 87. RY (14) N 3 0.00000 3.04742 88. RY (15) N 3 0.00000 3.44651 89. RY (16) N 3 0.00000 1.52294 90. RY (17) N 3 0.00000 4.46577 91. RY (18) N 3 0.00000 2.01644 92. RY (19) N 3 0.00000 3.95811 93. RY (20) N 3 0.00000 16.21683 94. RY (21) N 3 0.00000 3.55025 95. RY (22) N 3 0.00000 4.36302 96. RY ( 1) C 4 0.00245 2.12623 97. RY ( 2) C 4 0.00165 1.33469 98. RY ( 3) C 4 0.00086 1.03470 99. RY ( 4) C 4 0.00069 0.94844 100. RY ( 5) C 4 0.00046 1.89251 101. RY ( 6) C 4 0.00024 1.74226 102. RY ( 7) C 4 0.00012 2.78410 103. RY ( 8) C 4 0.00007 2.89672 104. RY ( 9) C 4 0.00004 2.31895 105. RY (10) C 4 0.00002 1.88183 106. RY (11) C 4 0.00000 2.84639 107. RY (12) C 4 0.00000 1.39777 108. RY (13) C 4 0.00000 2.99362 109. RY (14) C 4 0.00000 3.07659 110. RY (15) C 4 0.00000 14.50432 111. RY (16) C 4 0.00000 1.85254 112. RY (17) C 4 0.00000 2.38836 113. RY (18) C 4 0.00000 2.59743 114. RY (19) C 4 0.00000 3.14839 115. RY (20) C 4 0.00000 2.20188 116. RY (21) C 4 0.00000 3.40421 117. RY (22) C 4 0.00000 2.65547 118. RY ( 1) C 5 0.00245 2.12623 119. RY ( 2) C 5 0.00165 1.33469 120. RY ( 3) C 5 0.00086 1.03470 121. RY ( 4) C 5 0.00069 0.94844 122. RY ( 5) C 5 0.00046 1.89251 123. RY ( 6) C 5 0.00024 1.74226 124. RY ( 7) C 5 0.00012 2.78410 125. RY ( 8) C 5 0.00007 2.89672 126. RY ( 9) C 5 0.00004 2.31895 127. RY (10) C 5 0.00002 1.88183 128. RY (11) C 5 0.00000 2.84639 129. RY (12) C 5 0.00000 1.39777 130. RY (13) C 5 0.00000 2.84037 131. RY (14) C 5 0.00000 2.43925 132. RY (15) C 5 0.00000 11.74272 133. RY (16) C 5 0.00000 2.91789 134. RY (17) C 5 0.00000 2.62023 135. RY (18) C 5 0.00000 2.59745 136. RY (19) C 5 0.00000 7.11278 137. RY (20) C 5 0.00000 2.20187 138. RY (21) C 5 0.00000 3.40421 139. RY (22) C 5 0.00000 0.94601 140. RY ( 1) H 6 0.00056 0.59962 141. RY ( 2) H 6 0.00019 2.53458 142. RY ( 3) H 6 0.00009 1.83623 143. RY ( 4) H 6 0.00003 2.20946 144. RY ( 5) H 6 0.00001 2.10927 145. RY ( 1) H 7 0.00056 0.59962 146. RY ( 2) H 7 0.00019 2.53458 147. RY ( 3) H 7 0.00009 1.83623 148. RY ( 4) H 7 0.00003 2.20946 149. RY ( 5) H 7 0.00001 2.10927 150. RY ( 1) H 8 0.00465 0.59506 151. RY ( 2) H 8 0.00028 1.96924 152. RY ( 3) H 8 0.00012 2.41039 153. RY ( 4) H 8 0.00007 1.96528 154. RY ( 5) H 8 0.00001 2.40062 155. RY ( 1) H 9 0.00465 0.59506 156. RY ( 2) H 9 0.00028 1.96924 157. RY ( 3) H 9 0.00012 2.41039 158. RY ( 4) H 9 0.00007 1.96528 159. RY ( 5) H 9 0.00001 2.40062 ------------------------------- Total Lewis 18.72202 ( 98.5369%) Valence non-Lewis 0.23140 ( 1.2179%) Rydberg non-Lewis 0.04658 ( 0.2452%) ------------------------------- Total unit 1 19.00000 (100.0000%) Charge unit 1 -1.00000 NATURAL RESONANCE THEORY ANALYSIS, alpha spin: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2045656 words of 99911877 available 11 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 27 bonding pattern(s); 1 was retained Delocalization list threshold set to 0.50 kcal/mol for reference 1 Reference 1: rho*=0.27798, f(w)=0.89917 converged after 36 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.27798 0.01158 0.89917 0.93446 0.93446 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 ---- --- --- --- --- --- --- --- --- --- 1. N 1 1 0 0 1 0 0 0 1 2. C 1 2 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* 74.82 2 (2) 4.16 N 1- C 5, ( C 4- C 5), ( N 1), C 4 3 (2) 4.16 N 3- C 4, ( C 4- C 5), ( N 3), C 5 4 3.10 N 1- C 2, ( N 1- H 9), ( C 2), H 9 5 3.10 C 2- N 3, ( N 3- H 8), ( C 2), H 8 6 0.92 N 1- C 2, ( C 2- N 3), ( N 1), N 3 7 0.92 ( N 1- C 2), C 2- N 3, N 1, ( N 3) 8 0.91 N 1- C 2, ( N 1- C 5), ( C 2), C 5 9 0.91 C 2- N 3, ( N 3- C 4), ( C 2), C 4 10 0.81 N 1- C 5, ( N 1- H 9), ( C 4- C 5), C 4 11 0.81 N 3- C 4, ( N 3- H 8), ( C 4- C 5), C 5 12 0.76 N 1- C 5, ( N 1- H 9), ( C 4- C 5), H 9 13 0.76 N 3- C 4, ( N 3- H 8), ( C 4- C 5), H 8 14 0.42 ( N 1- C 2), N 1- C 5, ( C 5- H 6), H 6 15 0.42 ( C 2- N 3), N 3- C 4, ( C 4- H 7), H 7 16 0.40 N 1- C 5, ( C 5- H 6), ( N 1), H 6 17 0.40 N 3- C 4, ( C 4- H 7), ( N 3), H 7 18 0.33 ( N 1- C 5), C 4- C 5, ( C 4- H 7), N 1 19 0.33 ( N 3- C 4), C 4- C 5, ( C 5- H 6), N 3 20 0.25 ( C 2- N 3), N 3- C 4, ( C 4- H 7), C 2 21 0.25 ( N 1- C 2), N 1- C 5, ( C 5- H 6), C 2 22 0.24 ( N 1- C 5), ( N 3- C 4), C 4- C 5, N 3 23 0.24 ( N 1- C 5), ( N 3- C 4), C 4- C 5, N 1 24 0.15 ( N 1- C 5), C 4- C 5, ( C 4- H 7), H 7 25 0.15 ( N 3- C 4), C 4- C 5, ( C 5- H 6), H 6 26 0.12 ( C 4- C 5), ( C 4- H 7), C 4, H 7 27 0.12 ( C 4- C 5), ( C 5- H 6), C 5, H 6 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. N t 0.4801 0.5167 0.0000 0.0000 0.5246 0.0000 0.0000 0.0000 0.4767 c --- 0.3406 0.0000 0.0000 0.3843 0.0000 0.0000 0.0000 0.3005 i --- 0.1761 0.0000 0.0000 0.1403 0.0000 0.0000 0.0000 0.1761 2. C t 0.5167 0.9624 0.5167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.3406 --- 0.3406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1761 --- 0.1761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. N t 0.0000 0.5167 0.4801 0.5246 0.0000 0.0000 0.0000 0.4767 0.0000 c 0.0000 0.3406 --- 0.3843 0.0000 0.0000 0.0000 0.3005 0.0000 i 0.0000 0.1761 --- 0.1403 0.0000 0.0000 0.0000 0.1761 0.0000 4. C t 0.0000 0.0000 0.5246 0.0300 0.9488 0.0000 0.4916 0.0000 0.0000 c 0.0000 0.0000 0.3843 --- 0.9416 0.0000 0.3869 0.0000 0.0000 i 0.0000 0.0000 0.1403 --- 0.0072 0.0000 0.1047 0.0000 0.0000 5. C t 0.5246 0.0000 0.0000 0.9488 0.0300 0.4916 0.0000 0.0000 0.0000 c 0.3843 0.0000 0.0000 0.9416 --- 0.3869 0.0000 0.0000 0.0000 i 0.1403 0.0000 0.0000 0.0072 --- 0.1047 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.4916 0.0055 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.3869 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1047 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.4916 0.0000 0.0000 0.0055 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.3869 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1047 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.4767 0.0000 0.0000 0.0000 0.0000 0.0193 0.0000 c 0.0000 0.0000 0.3005 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.1761 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.4767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0193 c 0.3005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.1761 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 1.5180 1.0254 0.4925 2. C 1.0334 0.6812 0.3522 3. N 1.5180 1.0254 0.4925 4. C 1.9650 1.7127 0.2523 5. C 1.9650 1.7127 0.2523 6. H 0.4916 0.3869 0.1047 7. H 0.4916 0.3869 0.1047 8. H 0.4767 0.3005 0.1761 9. H 0.4767 0.3005 0.1761 $NRTSTRA STR ! Wgt = 74.82% LONE 1 1 2 2 3 1 END BOND S 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 $END *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 N 1 s Cor( 1s) 1.00000 -14.34157 2 N 1 s Val( 2s) 0.66027 -0.45652 3 N 1 s Ryd( 3s) 0.00049 1.31992 4 N 1 s Ryd( 4s) 0.00006 3.46854 5 N 1 s Ryd( 5s) 0.00000 32.68017 6 N 1 px Val( 2p) 0.76492 -0.22785 7 N 1 px Ryd( 3p) 0.00143 0.54423 8 N 1 px Ryd( 4p) 0.00005 0.70449 9 N 1 px Ryd( 5p) 0.00001 4.05089 10 N 1 py Val( 2p) 0.62932 -0.20159 11 N 1 py Ryd( 3p) 0.00114 0.61560 12 N 1 py Ryd( 4p) 0.00014 0.95871 13 N 1 py Ryd( 5p) 0.00001 4.31685 14 N 1 pz Val( 2p) 0.73286 -0.23667 15 N 1 pz Ryd( 3p) 0.00178 0.61362 16 N 1 pz Ryd( 4p) 0.00029 0.77316 17 N 1 pz Ryd( 5p) 0.00001 4.39596 18 N 1 dxy Ryd( 3d) 0.00041 1.36277 19 N 1 dxy Ryd( 4d) 0.00003 4.95236 20 N 1 dxz Ryd( 3d) 0.00198 1.47140 21 N 1 dxz Ryd( 4d) 0.00001 5.00033 22 N 1 dyz Ryd( 3d) 0.00154 1.79241 23 N 1 dyz Ryd( 4d) 0.00006 5.12455 24 N 1 dx2y2 Ryd( 3d) 0.00178 1.63195 25 N 1 dx2y2 Ryd( 4d) 0.00002 5.07457 26 N 1 dz2 Ryd( 3d) 0.00135 1.61400 27 N 1 dz2 Ryd( 4d) 0.00003 5.12024 28 C 2 s Cor( 1s) 0.99999 -10.20422 29 C 2 s Val( 2s) 0.36112 -0.12740 30 C 2 s Ryd( 3s) 0.00115 1.70043 31 C 2 s Ryd( 4s) 0.00013 0.71995 32 C 2 s Ryd( 5s) 0.00001 18.72015 33 C 2 px Val( 2p) 0.22585 -0.02084 34 C 2 px Ryd( 3p) 0.00086 0.65488 35 C 2 px Ryd( 4p) 0.00004 0.28289 36 C 2 px Ryd( 5p) 0.00001 2.73478 37 C 2 py Val( 2p) 0.08578 0.03157 38 C 2 py Ryd( 3p) 0.00097 0.72527 39 C 2 py Ryd( 4p) 0.00004 1.51556 40 C 2 py Ryd( 5p) 0.00001 2.86522 41 C 2 pz Val( 2p) 0.32459 0.08212 42 C 2 pz Ryd( 3p) 0.00486 0.72658 43 C 2 pz Ryd( 4p) 0.00017 0.39829 44 C 2 pz Ryd( 5p) 0.00008 3.20964 45 C 2 dxy Ryd( 3d) 0.00065 1.50740 46 C 2 dxy Ryd( 4d) 0.00003 3.05505 47 C 2 dxz Ryd( 3d) 0.00033 1.51276 48 C 2 dxz Ryd( 4d) 0.00011 3.16402 49 C 2 dyz Ryd( 3d) 0.00109 1.67757 50 C 2 dyz Ryd( 4d) 0.00013 3.66814 51 C 2 dx2y2 Ryd( 3d) 0.00073 1.63033 52 C 2 dx2y2 Ryd( 4d) 0.00007 3.29319 53 C 2 dz2 Ryd( 3d) 0.00053 1.69879 54 C 2 dz2 Ryd( 4d) 0.00017 3.44587 55 N 3 s Cor( 1s) 1.00000 -14.34157 56 N 3 s Val( 2s) 0.66027 -0.45652 57 N 3 s Ryd( 3s) 0.00049 1.31992 58 N 3 s Ryd( 4s) 0.00006 3.46854 59 N 3 s Ryd( 5s) 0.00000 32.68017 60 N 3 px Val( 2p) 0.76492 -0.22785 61 N 3 px Ryd( 3p) 0.00143 0.54423 62 N 3 px Ryd( 4p) 0.00005 0.70449 63 N 3 px Ryd( 5p) 0.00001 4.05089 64 N 3 py Val( 2p) 0.62932 -0.20159 65 N 3 py Ryd( 3p) 0.00114 0.61560 66 N 3 py Ryd( 4p) 0.00014 0.95871 67 N 3 py Ryd( 5p) 0.00001 4.31685 68 N 3 pz Val( 2p) 0.73286 -0.23667 69 N 3 pz Ryd( 3p) 0.00178 0.61362 70 N 3 pz Ryd( 4p) 0.00029 0.77316 71 N 3 pz Ryd( 5p) 0.00001 4.39596 72 N 3 dxy Ryd( 3d) 0.00041 1.36277 73 N 3 dxy Ryd( 4d) 0.00003 4.95236 74 N 3 dxz Ryd( 3d) 0.00198 1.47140 75 N 3 dxz Ryd( 4d) 0.00001 5.00033 76 N 3 dyz Ryd( 3d) 0.00154 1.79241 77 N 3 dyz Ryd( 4d) 0.00006 5.12455 78 N 3 dx2y2 Ryd( 3d) 0.00178 1.63195 79 N 3 dx2y2 Ryd( 4d) 0.00002 5.07457 80 N 3 dz2 Ryd( 3d) 0.00135 1.61400 81 N 3 dz2 Ryd( 4d) 0.00003 5.12024 82 C 4 s Cor( 1s) 0.99999 -10.20592 83 C 4 s Val( 2s) 0.47048 -0.11935 84 C 4 s Ryd( 3s) 0.00090 2.41146 85 C 4 s Ryd( 4s) 0.00014 2.18801 86 C 4 s Ryd( 5s) 0.00000 16.58728 87 C 4 px Val( 2p) 0.53108 -0.12730 88 C 4 px Ryd( 3p) 0.00164 0.54954 89 C 4 px Ryd( 4p) 0.00020 0.51900 90 C 4 px Ryd( 5p) 0.00001 2.45232 91 C 4 py Val( 2p) 0.46099 -0.03218 92 C 4 py Ryd( 3p) 0.00196 0.90990 93 C 4 py Ryd( 4p) 0.00010 1.61419 94 C 4 py Ryd( 5p) 0.00003 2.94573 95 C 4 pz Val( 2p) 0.54138 -0.04833 96 C 4 pz Ryd( 3p) 0.00247 1.17641 97 C 4 pz Ryd( 4p) 0.00017 2.20004 98 C 4 pz Ryd( 5p) 0.00008 3.31129 99 C 4 dxy Ryd( 3d) 0.00026 1.62530 100 C 4 dxy Ryd( 4d) 0.00003 2.85338 101 C 4 dxz Ryd( 3d) 0.00036 1.54333 102 C 4 dxz Ryd( 4d) 0.00002 2.86848 103 C 4 dyz Ryd( 4d) 0.00029 1.81221 104 C 4 dyz Ryd( 3d) 0.00031 3.68927 105 C 4 dx2y2 Ryd( 3d) 0.00064 1.79747 106 C 4 dx2y2 Ryd( 4d) 0.00005 3.24928 107 C 4 dz2 Ryd( 3d) 0.00078 2.27375 108 C 4 dz2 Ryd( 4d) 0.00008 3.50285 109 C 5 s Cor( 1s) 0.99999 -10.20592 110 C 5 s Val( 2s) 0.47048 -0.11935 111 C 5 s Ryd( 3s) 0.00090 2.41146 112 C 5 s Ryd( 4s) 0.00014 2.18801 113 C 5 s Ryd( 5s) 0.00000 16.58728 114 C 5 px Val( 2p) 0.53108 -0.12730 115 C 5 px Ryd( 3p) 0.00164 0.54954 116 C 5 px Ryd( 4p) 0.00020 0.51900 117 C 5 px Ryd( 5p) 0.00001 2.45232 118 C 5 py Val( 2p) 0.46099 -0.03218 119 C 5 py Ryd( 3p) 0.00196 0.90990 120 C 5 py Ryd( 4p) 0.00010 1.61419 121 C 5 py Ryd( 5p) 0.00003 2.94573 122 C 5 pz Val( 2p) 0.54138 -0.04833 123 C 5 pz Ryd( 3p) 0.00247 1.17641 124 C 5 pz Ryd( 4p) 0.00017 2.20004 125 C 5 pz Ryd( 5p) 0.00008 3.31129 126 C 5 dxy Ryd( 3d) 0.00026 1.62530 127 C 5 dxy Ryd( 4d) 0.00003 2.85338 128 C 5 dxz Ryd( 3d) 0.00036 1.54333 129 C 5 dxz Ryd( 4d) 0.00002 2.86848 130 C 5 dyz Ryd( 4d) 0.00029 1.81221 131 C 5 dyz Ryd( 3d) 0.00031 3.68927 132 C 5 dx2y2 Ryd( 3d) 0.00064 1.79747 133 C 5 dx2y2 Ryd( 4d) 0.00005 3.24928 134 C 5 dz2 Ryd( 3d) 0.00078 2.27375 135 C 5 dz2 Ryd( 4d) 0.00008 3.50285 136 H 6 s Val( 1s) 0.39208 0.04335 137 H 6 s Ryd( 2s) 0.00027 0.50547 138 H 6 s Ryd( 3s) 0.00007 2.27027 139 H 6 px Ryd( 2p) 0.00010 1.81867 140 H 6 py Ryd( 2p) 0.00027 2.38782 141 H 6 pz Ryd( 2p) 0.00015 2.31286 142 H 7 s Val( 1s) 0.39208 0.04335 143 H 7 s Ryd( 2s) 0.00027 0.50547 144 H 7 s Ryd( 3s) 0.00007 2.27027 145 H 7 px Ryd( 2p) 0.00010 1.81867 146 H 7 py Ryd( 2p) 0.00027 2.38782 147 H 7 pz Ryd( 2p) 0.00015 2.31286 148 H 8 s Val( 1s) 0.28662 0.08582 149 H 8 s Ryd( 2s) 0.00053 0.55652 150 H 8 s Ryd( 3s) 0.00013 2.36091 151 H 8 px Ryd( 2p) 0.00032 2.22189 152 H 8 py Ryd( 2p) 0.00007 2.00907 153 H 8 pz Ryd( 2p) 0.00020 2.24475 154 H 9 s Val( 1s) 0.28662 0.08582 155 H 9 s Ryd( 2s) 0.00053 0.55652 156 H 9 s Ryd( 3s) 0.00013 2.36091 157 H 9 px Ryd( 2p) 0.00032 2.22189 158 H 9 py Ryd( 2p) 0.00007 2.00907 159 H 9 pz Ryd( 2p) 0.00020 2.24475 Population inversion found on atom C 2 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 -0.29998 1.00000 2.78736 0.01262 3.79998 C 2 0.99047 0.99999 0.99735 0.01219 2.00953 N 3 -0.29998 1.00000 2.78736 0.01262 3.79998 C 4 -0.01446 0.99999 2.00393 0.01053 3.01446 C 5 -0.01446 0.99999 2.00393 0.01053 3.01446 H 6 0.10707 0.00000 0.39208 0.00085 0.39293 H 7 0.10707 0.00000 0.39208 0.00085 0.39293 H 8 0.21213 0.00000 0.28662 0.00125 0.28787 H 9 0.21213 0.00000 0.28662 0.00125 0.28787 ==================================================================== * Total * 1.00000 4.99997 11.93732 0.06270 17.00000 Natural Population --------------------------------------------------------- Core 4.99997 ( 99.9995% of 5) Valence 11.93732 ( 99.4777% of 12) Natural Minimal Basis 16.93730 ( 99.6312% of 17) Natural Rydberg Basis 0.06270 ( 0.3688% of 17) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 0.66)2p( 2.13)3d( 0.01) C 2 [core]2s( 0.36)2p( 0.64)3p( 0.01) N 3 [core]2s( 0.66)2p( 2.13)3d( 0.01) C 4 [core]2s( 0.47)2p( 1.53)3p( 0.01) C 5 [core]2s( 0.47)2p( 1.53)3p( 0.01) H 6 1s( 0.39) H 7 1s( 0.39) H 8 1s( 0.29) H 9 1s( 0.29) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 16.50577 0.49423 5 10 0 2 2 2 2 2 0.94 16.62694 0.37306 5 11 0 1 1 2 3 2 0.92 16.62694 0.37306 5 11 0 1 1 2 4 2 0.87 16.62694 0.37306 5 11 0 1 1 2 5 2 0.84 16.50768 0.49232 5 10 0 2 0 2 6 2 0.74 16.50768 0.49232 5 10 0 2 0 2 7 2 0.72 16.50768 0.49232 5 10 0 2 0 2 8 2 0.70 16.50768 0.49232 5 10 0 2 0 2 9 2 0.94 16.62694 0.37306 5 11 0 1 1 2 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 4.99997 ( 99.999% of 5) Valence Lewis 11.62697 ( 96.891% of 12) ================== ============================= Total Lewis 16.62694 ( 97.806% of 17) ----------------------------------------------------- Valence non-Lewis 0.35196 ( 2.070% of 17) Rydberg non-Lewis 0.02110 ( 0.124% of 17) ================== ============================= Total non-Lewis 0.37306 ( 2.194% of 17) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.00000) 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. (0.99999) 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. (1.00000) 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. (0.99999) 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. (0.99999) 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. (0.80885) LP ( 1) N 1 s( 0.16%)p99.99( 99.73%)d 0.72( 0.11%) 0.0000 0.0375 0.0116 -0.0041 0.0000 -0.9179 -0.0277 0.0030 0.0029 -0.1280 -0.0103 0.0011 0.0000 0.3695 0.0298 -0.0080 -0.0003 -0.0038 0.0002 0.0271 -0.0004 0.0098 -0.0009 -0.0165 0.0014 -0.0015 0.0003 7. (0.99507) BD ( 1) N 1- C 2 ( 64.83%) 0.8052* N 1 s( 31.19%)p 2.20( 68.48%)d 0.01( 0.34%) 0.0000 0.5584 -0.0067 0.0019 -0.0009 -0.1294 0.0026 -0.0009 0.0004 -0.5763 0.0323 0.0038 0.0013 -0.5786 -0.0012 -0.0114 0.0014 -0.0070 0.0009 0.0041 -0.0012 0.0348 0.0039 -0.0216 0.0023 0.0398 -0.0023 ( 35.17%) 0.5930* C 2 s( 46.50%)p 1.14( 53.18%)d 0.01( 0.32%) 0.0000 0.6814 -0.0253 -0.0038 -0.0001 0.0162 0.0042 0.0017 -0.0001 0.1829 0.0123 0.0060 -0.0007 0.7011 0.0799 -0.0003 0.0038 0.0093 -0.0016 0.0123 -0.0008 0.0402 -0.0071 -0.0239 0.0085 0.0239 -0.0070 8. (0.98139) BD ( 1) N 1- C 5 ( 62.66%) 0.7916* N 1 s( 36.89%)p 1.70( 62.82%)d 0.01( 0.29%) 0.0000 0.6073 -0.0069 -0.0001 -0.0003 -0.1403 -0.0040 0.0012 -0.0001 0.7658 -0.0182 0.0035 0.0016 -0.1462 -0.0124 -0.0099 0.0000 0.0112 0.0000 0.0117 -0.0027 -0.0325 -0.0007 -0.0395 -0.0002 0.0044 -0.0041 ( 37.34%) 0.6111* C 5 s( 26.94%)p 2.71( 72.90%)d 0.01( 0.16%) 0.0000 0.5183 -0.0229 -0.0123 -0.0002 -0.0292 -0.0048 -0.0001 0.0013 -0.7707 -0.0242 -0.0073 -0.0003 0.3605 0.0582 0.0107 -0.0024 0.0039 -0.0005 0.0018 0.0020 -0.0058 0.0152 -0.0358 0.0001 -0.0049 0.0072 9. (0.99280) BD ( 1) N 1- H 9 ( 72.35%) 0.8506* N 1 s( 31.56%)p 2.16( 68.21%)d 0.01( 0.23%) 0.0000 0.5616 0.0152 -0.0003 0.0004 0.3440 -0.0136 0.0032 -0.0009 -0.2463 0.0029 0.0012 -0.0011 0.7091 -0.0064 -0.0019 0.0025 -0.0136 -0.0004 0.0385 0.0000 0.0015 -0.0017 0.0185 0.0015 -0.0157 0.0025 ( 27.65%) 0.5259* H 9 s( 99.90%)p 0.00( 0.10%) 0.9993 -0.0229 0.0003 -0.0279 0.0047 -0.0131 10. (0.99504) BD ( 1) C 2- N 3 ( 35.15%) 0.5929* C 2 s( 45.92%)p 1.17( 53.76%)d 0.01( 0.32%) 0.0000 0.6771 -0.0264 -0.0035 -0.0002 0.0484 0.0036 0.0014 -0.0001 0.1929 0.0120 0.0058 -0.0006 -0.7010 -0.0799 0.0003 -0.0038 0.0110 -0.0017 -0.0123 0.0008 -0.0403 0.0071 -0.0242 0.0085 0.0233 -0.0068 ( 64.85%) 0.8053* N 3 s( 31.23%)p 2.19( 68.43%)d 0.01( 0.34%) 0.0000 0.5588 -0.0067 0.0019 -0.0009 -0.1327 0.0025 -0.0009 0.0004 -0.5767 0.0323 0.0038 0.0013 0.5770 0.0011 0.0114 -0.0014 -0.0070 0.0009 -0.0042 0.0012 -0.0348 -0.0039 -0.0216 0.0023 0.0398 -0.0023 11. (0.94770) BD ( 2) C 2- N 3 ( 14.87%) 0.3857* C 2 s( 1.72%)p56.94( 97.89%)d 0.22( 0.39%) 0.0000 0.1270 0.0314 -0.0080 0.0033 -0.9438 0.0188 0.0082 0.0011 -0.2929 0.0094 0.0047 -0.0027 -0.0284 0.0269 0.0131 0.0125 -0.0494 0.0010 0.0267 0.0104 0.0111 -0.0018 0.0079 -0.0018 0.0188 -0.0076 ( 85.13%) 0.9226* N 3 s( 2.60%)p37.45( 97.25%)d 0.06( 0.15%) 0.0000 0.1605 0.0141 -0.0035 0.0001 -0.8673 -0.0308 0.0029 0.0027 -0.1011 -0.0115 0.0015 0.0001 -0.4562 -0.0263 0.0084 -0.0002 -0.0032 0.0008 -0.0337 0.0006 -0.0081 0.0015 -0.0170 0.0016 -0.0045 0.0002 12. (0.98067) BD ( 1) N 3- C 4 ( 62.38%) 0.7898* N 3 s( 36.00%)p 1.77( 63.72%)d 0.01( 0.28%) 0.0000 0.6000 -0.0080 0.0002 -0.0003 -0.0720 -0.0018 0.0010 -0.0003 0.7745 -0.0174 0.0034 0.0016 0.1774 0.0145 0.0093 0.0000 0.0114 -0.0001 -0.0094 0.0026 0.0332 0.0006 -0.0382 -0.0003 0.0047 -0.0041 ( 37.62%) 0.6134* C 4 s( 26.94%)p 2.71( 72.90%)d 0.01( 0.16%) 0.0000 0.5183 -0.0229 -0.0123 -0.0002 -0.0292 -0.0048 -0.0001 0.0013 -0.7707 -0.0242 -0.0073 -0.0003 -0.3605 -0.0582 -0.0107 0.0024 0.0039 -0.0005 -0.0018 -0.0020 0.0058 -0.0152 -0.0358 0.0001 -0.0049 0.0072 13. (0.99044) BD ( 1) N 3- H 8 ( 71.50%) 0.8456* N 3 s( 29.96%)p 2.33( 69.83%)d 0.01( 0.20%) 0.0000 0.5472 0.0133 0.0002 0.0003 0.4714 -0.0093 0.0029 -0.0013 -0.2302 0.0045 0.0010 -0.0011 -0.6503 0.0103 0.0008 -0.0025 -0.0132 -0.0006 -0.0341 -0.0001 -0.0002 0.0015 0.0209 0.0013 -0.0152 0.0024 ( 28.50%) 0.5339* H 8 s( 99.90%)p 0.00( 0.10%) 0.9993 -0.0229 0.0003 -0.0279 0.0047 0.0131 14. (0.99274) BD ( 1) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 39.80%)p 1.51( 60.04%)d 0.00( 0.16%) 0.0000 0.6307 -0.0122 -0.0039 0.0007 0.0444 -0.0030 -0.0011 0.0000 0.0606 0.0358 -0.0080 0.0004 0.7701 0.0174 -0.0090 0.0053 0.0013 0.0006 -0.0016 -0.0009 -0.0057 -0.0020 -0.0082 -0.0076 0.0384 -0.0032 ( 50.00%) 0.7071* C 5 s( 39.80%)p 1.51( 60.04%)d 0.00( 0.16%) 0.0000 0.6307 -0.0122 -0.0039 0.0007 0.0444 -0.0030 -0.0011 0.0000 0.0606 0.0358 -0.0080 0.0004 -0.7701 -0.0174 0.0090 -0.0053 0.0013 0.0006 0.0016 0.0009 0.0057 0.0020 -0.0082 -0.0076 0.0384 -0.0032 15. (0.96120) BD ( 2) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 0.03%)p99.99( 99.90%)d 2.01( 0.07%) 0.0000 0.0098 0.0151 -0.0015 0.0009 0.9965 -0.0391 -0.0145 -0.0023 -0.0013 -0.0009 0.0022 -0.0003 -0.0650 0.0022 0.0013 -0.0020 -0.0011 0.0018 0.0249 -0.0028 0.0036 0.0004 0.0022 0.0012 -0.0024 -0.0010 ( 50.00%) 0.7071* C 5 s( 0.03%)p99.99( 99.90%)d 2.01( 0.07%) 0.0000 0.0098 0.0151 -0.0015 0.0009 0.9965 -0.0391 -0.0145 -0.0023 -0.0013 -0.0009 0.0022 -0.0003 0.0650 -0.0022 -0.0013 0.0020 -0.0011 0.0018 -0.0249 0.0028 -0.0036 -0.0004 0.0022 0.0012 -0.0024 -0.0010 16. (0.99054) BD ( 1) C 4- H 7 ( 60.84%) 0.7800* C 4 s( 33.18%)p 2.01( 66.77%)d 0.00( 0.04%) 0.0000 0.5755 0.0225 0.0083 -0.0007 -0.0391 -0.0021 -0.0005 0.0002 0.6303 -0.0059 0.0066 -0.0001 -0.5184 0.0030 0.0043 0.0018 -0.0041 0.0001 0.0007 -0.0008 -0.0154 0.0076 -0.0101 0.0002 0.0040 0.0023 ( 39.16%) 0.6258* H 7 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0014 -0.0015 0.0021 -0.0226 0.0151 17. (0.99054) BD ( 1) C 5- H 6 ( 60.84%) 0.7800* C 5 s( 33.18%)p 2.01( 66.77%)d 0.00( 0.04%) 0.0000 0.5755 0.0225 0.0083 -0.0007 -0.0391 -0.0021 -0.0005 0.0002 0.6303 -0.0059 0.0066 -0.0001 0.5184 -0.0030 -0.0043 -0.0018 -0.0041 0.0001 -0.0007 0.0008 0.0154 -0.0076 -0.0101 0.0002 0.0040 0.0023 ( 39.16%) 0.6258* H 6 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0014 -0.0015 0.0021 -0.0226 -0.0151 ---------------- non-Lewis ---------------------------------------------------- 18. (0.04317) LV ( 1) C 2 s( 6.72%)p13.77( 92.50%)d 0.12( 0.79%) 0.0000 0.2420 0.0916 0.0148 0.0014 0.3156 0.0539 -0.0063 -0.0054 -0.9031 -0.0810 -0.0046 0.0061 0.0011 -0.0073 -0.0031 -0.0031 0.0111 0.0050 -0.0066 -0.0025 -0.0030 0.0005 0.0770 -0.0074 -0.0056 -0.0406 19. (0.00672) BD*( 1) N 1- C 2 ( 35.17%) 0.5930* N 1 s( 31.19%)p 2.20( 68.48%)d 0.01( 0.34%) 0.0000 -0.5584 0.0067 -0.0019 0.0009 0.1294 -0.0026 0.0009 -0.0004 0.5763 -0.0323 -0.0038 -0.0013 0.5786 0.0012 0.0114 -0.0014 0.0070 -0.0009 -0.0041 0.0012 -0.0348 -0.0039 0.0216 -0.0023 -0.0398 0.0023 ( 64.83%) -0.8052* C 2 s( 46.50%)p 1.14( 53.18%)d 0.01( 0.32%) 0.0000 -0.6814 0.0253 0.0038 0.0001 -0.0162 -0.0042 -0.0017 0.0001 -0.1829 -0.0123 -0.0060 0.0007 -0.7011 -0.0799 0.0003 -0.0038 -0.0093 0.0016 -0.0123 0.0008 -0.0402 0.0071 0.0239 -0.0085 -0.0239 0.0070 20. (0.00790) BD*( 1) N 1- C 5 ( 37.34%) 0.6111* N 1 s( 36.89%)p 1.70( 62.82%)d 0.01( 0.29%) 0.0000 -0.6073 0.0069 0.0001 0.0003 0.1403 0.0040 -0.0012 0.0001 -0.7658 0.0182 -0.0035 -0.0016 0.1462 0.0124 0.0099 0.0000 -0.0112 0.0000 -0.0117 0.0027 0.0325 0.0007 0.0395 0.0002 -0.0044 0.0041 ( 62.66%) -0.7916* C 5 s( 26.94%)p 2.71( 72.90%)d 0.01( 0.16%) 0.0000 -0.5183 0.0229 0.0123 0.0002 0.0292 0.0048 0.0001 -0.0013 0.7707 0.0242 0.0073 0.0003 -0.3605 -0.0582 -0.0107 0.0024 -0.0039 0.0005 -0.0018 -0.0020 0.0058 -0.0152 0.0358 -0.0001 0.0049 -0.0072 21. (0.01723) BD*( 1) N 1- H 9 ( 27.65%) 0.5259* N 1 s( 31.56%)p 2.16( 68.21%)d 0.01( 0.23%) 0.0000 -0.5616 -0.0152 0.0003 -0.0004 -0.3440 0.0136 -0.0032 0.0009 0.2463 -0.0029 -0.0012 0.0011 -0.7091 0.0064 0.0019 -0.0025 0.0136 0.0004 -0.0385 0.0000 -0.0015 0.0017 -0.0185 -0.0015 0.0157 -0.0025 ( 72.35%) -0.8506* H 9 s( 99.90%)p 0.00( 0.10%) -0.9993 0.0229 -0.0003 0.0279 -0.0047 0.0131 22. (0.00628) BD*( 1) C 2- N 3 ( 64.85%) 0.8053* C 2 s( 45.92%)p 1.17( 53.76%)d 0.01( 0.32%) 0.0000 0.6771 -0.0264 -0.0035 -0.0002 0.0484 0.0036 0.0014 -0.0001 0.1929 0.0120 0.0058 -0.0006 -0.7010 -0.0799 0.0003 -0.0038 0.0110 -0.0017 -0.0123 0.0008 -0.0403 0.0071 -0.0242 0.0085 0.0233 -0.0068 ( 35.15%) -0.5929* N 3 s( 31.23%)p 2.19( 68.43%)d 0.01( 0.34%) 0.0000 0.5588 -0.0067 0.0019 -0.0009 -0.1327 0.0025 -0.0009 0.0004 -0.5767 0.0323 0.0038 0.0013 0.5770 0.0011 0.0114 -0.0014 -0.0070 0.0009 -0.0042 0.0012 -0.0348 -0.0039 -0.0216 0.0023 0.0398 -0.0023 23. (0.13301) BD*( 2) C 2- N 3 ( 85.13%) 0.9226* C 2 s( 1.72%)p56.94( 97.89%)d 0.22( 0.39%) 0.0000 0.1270 0.0314 -0.0080 0.0033 -0.9438 0.0188 0.0082 0.0011 -0.2929 0.0094 0.0047 -0.0027 -0.0284 0.0269 0.0131 0.0125 -0.0494 0.0010 0.0267 0.0104 0.0111 -0.0018 0.0079 -0.0018 0.0188 -0.0076 ( 14.87%) -0.3857* N 3 s( 2.60%)p37.45( 97.25%)d 0.06( 0.15%) 0.0000 0.1605 0.0141 -0.0035 0.0001 -0.8673 -0.0308 0.0029 0.0027 -0.1011 -0.0115 0.0015 0.0001 -0.4562 -0.0263 0.0084 -0.0002 -0.0032 0.0008 -0.0337 0.0006 -0.0081 0.0015 -0.0170 0.0016 -0.0045 0.0002 24. (0.00396) BD*( 1) N 3- C 4 ( 37.62%) 0.6134* N 3 s( 36.00%)p 1.77( 63.72%)d 0.01( 0.28%) 0.0000 -0.6000 0.0080 -0.0002 0.0003 0.0720 0.0018 -0.0010 0.0003 -0.7745 0.0174 -0.0034 -0.0016 -0.1774 -0.0145 -0.0093 0.0000 -0.0114 0.0001 0.0094 -0.0026 -0.0332 -0.0006 0.0382 0.0003 -0.0047 0.0041 ( 62.38%) -0.7898* C 4 s( 26.94%)p 2.71( 72.90%)d 0.01( 0.16%) 0.0000 -0.5183 0.0229 0.0123 0.0002 0.0292 0.0048 0.0001 -0.0013 0.7707 0.0242 0.0073 0.0003 0.3605 0.0582 0.0107 -0.0024 -0.0039 0.0005 0.0018 0.0020 -0.0058 0.0152 0.0358 -0.0001 0.0049 -0.0072 25. (0.00661) BD*( 1) N 3- H 8 ( 28.50%) 0.5339* N 3 s( 29.96%)p 2.33( 69.83%)d 0.01( 0.20%) 0.0000 -0.5472 -0.0133 -0.0002 -0.0003 -0.4714 0.0093 -0.0029 0.0013 0.2302 -0.0045 -0.0010 0.0011 0.6503 -0.0103 -0.0008 0.0025 0.0132 0.0006 0.0341 0.0001 0.0002 -0.0015 -0.0209 -0.0013 0.0152 -0.0024 ( 71.50%) -0.8456* H 8 s( 99.90%)p 0.00( 0.10%) -0.9993 0.0229 -0.0003 0.0279 -0.0047 -0.0131 26. (0.00794) BD*( 1) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 39.80%)p 1.51( 60.04%)d 0.00( 0.16%) 0.0000 0.6307 -0.0122 -0.0039 0.0007 0.0444 -0.0030 -0.0011 0.0000 0.0606 0.0358 -0.0080 0.0004 0.7701 0.0174 -0.0090 0.0053 0.0013 0.0006 -0.0016 -0.0009 -0.0057 -0.0020 -0.0082 -0.0076 0.0384 -0.0032 ( 50.00%) -0.7071* C 5 s( 39.80%)p 1.51( 60.04%)d 0.00( 0.16%) 0.0000 0.6307 -0.0122 -0.0039 0.0007 0.0444 -0.0030 -0.0011 0.0000 0.0606 0.0358 -0.0080 0.0004 -0.7701 -0.0174 0.0090 -0.0053 0.0013 0.0006 0.0016 0.0009 0.0057 0.0020 -0.0082 -0.0076 0.0384 -0.0032 27. (0.10435) BD*( 2) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 0.03%)p99.99( 99.90%)d 2.01( 0.07%) 0.0000 0.0098 0.0151 -0.0015 0.0009 0.9965 -0.0391 -0.0145 -0.0023 -0.0013 -0.0009 0.0022 -0.0003 -0.0650 0.0022 0.0013 -0.0020 -0.0011 0.0018 0.0249 -0.0028 0.0036 0.0004 0.0022 0.0012 -0.0024 -0.0010 ( 50.00%) -0.7071* C 5 s( 0.03%)p99.99( 99.90%)d 2.01( 0.07%) 0.0000 0.0098 0.0151 -0.0015 0.0009 0.9965 -0.0391 -0.0145 -0.0023 -0.0013 -0.0009 0.0022 -0.0003 0.0650 -0.0022 -0.0013 0.0020 -0.0011 0.0018 -0.0249 0.0028 -0.0036 -0.0004 0.0022 0.0012 -0.0024 -0.0010 28. (0.00739) BD*( 1) C 4- H 7 ( 39.16%) 0.6258* C 4 s( 33.18%)p 2.01( 66.77%)d 0.00( 0.04%) 0.0000 -0.5755 -0.0225 -0.0083 0.0007 0.0391 0.0021 0.0005 -0.0002 -0.6303 0.0059 -0.0066 0.0001 0.5184 -0.0030 -0.0043 -0.0018 0.0041 -0.0001 -0.0007 0.0008 0.0154 -0.0076 0.0101 -0.0002 -0.0040 -0.0023 ( 60.84%) -0.7800* H 7 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0014 0.0015 -0.0021 0.0226 -0.0151 29. (0.00739) BD*( 1) C 5- H 6 ( 39.16%) 0.6258* C 5 s( 33.18%)p 2.01( 66.77%)d 0.00( 0.04%) 0.0000 -0.5755 -0.0225 -0.0083 0.0007 0.0391 0.0021 0.0005 -0.0002 -0.6303 0.0059 -0.0066 0.0001 -0.5184 0.0030 0.0043 0.0018 0.0041 -0.0001 0.0007 -0.0008 -0.0154 0.0076 0.0101 -0.0002 -0.0040 -0.0023 ( 60.84%) -0.7800* H 6 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0014 0.0015 -0.0021 0.0226 0.0151 30. (0.00138) RY ( 1) N 1 s( 0.80%)p99.99( 93.89%)d 6.60( 5.30%) 0.0000 0.0046 0.0881 -0.0139 -0.0074 0.0363 -0.5508 0.0131 -0.0048 0.0039 -0.1247 0.0848 0.0072 -0.0164 0.7813 0.0232 0.0031 0.1477 0.0495 -0.0721 -0.0094 0.0191 -0.1082 -0.0617 0.0564 0.0377 0.0551 31. (0.00069) RY ( 2) N 1 s( 16.42%)p 3.18( 52.25%)d 1.91( 31.33%) 0.0000 0.0004 0.3548 0.1956 -0.0094 -0.0014 -0.4945 0.0042 -0.0346 -0.0076 -0.1367 -0.2117 0.0099 -0.0117 -0.4589 -0.0477 -0.0073 0.4076 0.1589 -0.1351 -0.0221 0.2040 0.0892 -0.0165 -0.0673 -0.2175 -0.0383 32. (0.00027) RY ( 3) N 1 s( 10.96%)p 6.23( 68.28%)d 1.89( 20.76%) 0.0000 0.0034 0.2506 0.2160 -0.0113 -0.0068 0.0990 0.0518 0.0059 0.0204 0.4325 0.4794 -0.0287 -0.0012 0.0137 0.5014 0.0222 -0.0050 0.0715 -0.0095 0.0046 0.2589 -0.2063 -0.1070 -0.0006 -0.2849 -0.0109 33. (0.00021) RY ( 4) N 1 s( 1.22%)p23.84( 29.09%)d57.12( 69.69%) 0.0000 0.0112 0.0544 0.0937 -0.0184 -0.0141 -0.1675 0.2923 -0.0348 0.0144 0.4005 0.0053 0.0436 0.0272 -0.0405 0.0611 -0.0859 -0.1227 0.0193 -0.5336 -0.0191 -0.1978 0.1786 0.2677 -0.1633 0.4480 -0.1621 34. (0.00010) RY ( 5) N 1 s( 9.82%)p 3.49( 34.24%)d 5.69( 55.94%) 35. (0.00007) RY ( 6) N 1 s( 2.21%)p23.14( 51.03%)d21.20( 46.76%) 36. (0.00003) RY ( 7) N 1 s( 4.80%)p10.31( 49.47%)d 9.53( 45.73%) 37. (0.00001) RY ( 8) N 1 s( 16.71%)p 2.37( 39.58%)d 2.62( 43.71%) 38. (0.00000) RY ( 9) N 1 s( 64.78%)p 0.09( 5.94%)d 0.45( 29.27%) 39. (0.00000) RY (10) N 1 s( 7.59%)p 5.24( 39.79%)d 6.93( 52.62%) 40. (0.00000) RY (11) N 1 s( 16.92%)p 2.20( 37.17%)d 2.71( 45.91%) 41. (0.00000) RY (12) N 1 s( 47.97%)p 0.22( 10.76%)d 0.86( 41.27%) 42. (0.00000) RY (13) N 1 s( 8.82%)p 5.11( 45.06%)d 5.23( 46.12%) 43. (0.00000) RY (14) N 1 s( 3.30%)p 8.48( 27.93%)d20.87( 68.77%) 44. (0.00000) RY (15) N 1 s( 3.41%)p 3.85( 13.09%)d24.52( 83.50%) 45. (0.00000) RY (16) N 1 s( 8.64%)p 5.56( 48.08%)d 5.01( 43.27%) 46. (0.00000) RY (17) N 1 s( 4.99%)p 6.69( 33.38%)d12.35( 61.63%) 47. (0.00000) RY (18) N 1 s( 3.59%)p 8.24( 29.59%)d18.61( 66.82%) 48. (0.00000) RY (19) N 1 s( 0.48%)p99.99( 62.47%)d77.02( 37.05%) 49. (0.00000) RY (20) N 1 s( 19.22%)p 1.84( 35.45%)d 2.36( 45.33%) 50. (0.00000) RY (21) N 1 s( 12.06%)p 5.29( 63.81%)d 2.00( 24.13%) 51. (0.00000) RY (22) N 1 s( 35.50%)p 0.86( 30.39%)d 0.96( 34.11%) 52. (0.00179) RY ( 1) C 2 s( 0.03%)p99.99( 73.64%)d99.99( 26.34%) 0.0000 -0.0021 0.0115 0.0080 -0.0088 0.0428 -0.0564 -0.0223 0.0123 0.0175 -0.1497 0.0141 -0.0086 -0.1123 0.7957 0.0906 0.2317 -0.0730 0.0311 0.4304 0.0747 0.2497 0.0324 0.0292 0.0018 0.0109 -0.0430 53. (0.00080) RY ( 2) C 2 s( 1.98%)p41.13( 81.48%)d 8.35( 16.54%) 0.0000 0.0106 0.0511 0.1238 -0.0421 -0.0145 -0.5480 -0.0924 0.0873 0.0440 -0.6589 0.0364 -0.0034 0.0261 -0.2227 0.1016 -0.0115 -0.3272 0.1016 0.0106 0.0616 -0.0256 -0.0616 0.0924 0.0237 0.0508 -0.1672 54. (0.00054) RY ( 3) C 2 s( 3.32%)p24.36( 81.00%)d 4.71( 15.68%) 0.0000 -0.0153 0.1404 -0.1147 -0.0119 -0.0015 0.7427 -0.0383 -0.0806 0.1036 -0.3527 0.1147 -0.1075 0.0155 -0.1855 0.2305 0.0533 -0.1330 0.1514 0.1431 0.1248 0.0328 -0.1238 0.2122 -0.0762 0.0697 -0.0894 55. (0.00047) RY ( 4) C 2 s( 0.74%)p80.34( 59.45%)d53.80( 39.81%) 0.0000 -0.0027 0.0847 -0.0023 -0.0143 -0.0216 0.1904 -0.0319 -0.0168 0.0530 -0.2888 0.0557 -0.0429 -0.0188 0.3177 -0.5784 -0.1718 -0.1176 0.0809 -0.4005 -0.2880 -0.1271 0.3137 0.1138 -0.0315 0.0455 -0.0621 56. (0.00019) RY ( 5) C 2 s( 65.10%)p 0.05( 3.47%)d 0.48( 31.43%) 0.0000 0.0079 0.5050 0.6291 -0.0135 -0.0191 -0.0122 0.1192 -0.0672 0.0656 -0.0611 0.0091 0.0795 -0.0020 0.0050 0.0274 0.0157 0.2825 -0.1224 0.0065 -0.0163 0.0157 -0.0295 0.1965 -0.1604 0.1809 0.3478 57. (0.00014) RY ( 6) C 2 s( 0.08%)p99.99( 9.64%)d99.99( 90.28%) 0.0000 0.0001 0.0159 0.0232 0.0006 0.0030 0.0000 0.0071 -0.0032 0.0002 0.0171 -0.0022 0.0047 0.0243 -0.0885 -0.2223 -0.1953 0.0200 -0.0092 0.2957 0.6979 -0.2134 0.5309 0.0021 -0.0054 0.0047 0.0181 58. (0.00006) RY ( 7) C 2 s( 24.90%)p 0.65( 16.19%)d 2.37( 58.91%) 59. (0.00001) RY ( 8) C 2 s( 0.00%)p 1.00( 11.47%)d 7.72( 88.53%) 60. (0.00000) RY ( 9) C 2 s( 7.25%)p 3.43( 24.88%)d 9.36( 67.87%) 61. (0.00000) RY (10) C 2 s( 20.22%)p 1.49( 30.05%)d 2.46( 49.74%) 62. (0.00000) RY (11) C 2 s( 0.41%)p99.99( 75.83%)d57.99( 23.76%) 63. (0.00000) RY (12) C 2 s( 84.96%)p 0.05( 4.10%)d 0.13( 10.94%) 64. (0.00000) RY (13) C 2 s( 4.40%)p17.20( 75.66%)d 4.53( 19.94%) 65. (0.00000) RY (14) C 2 s( 8.19%)p 5.57( 45.66%)d 5.63( 46.15%) 66. (0.00000) RY (15) C 2 s( 2.20%)p 5.52( 12.14%)d38.93( 85.66%) 67. (0.00000) RY (16) C 2 s( 1.11%)p85.07( 94.79%)d 3.67( 4.09%) 68. (0.00000) RY (17) C 2 s( 37.51%)p 1.05( 39.44%)d 0.61( 23.05%) 69. (0.00000) RY (18) C 2 s( 0.00%)p 1.00( 31.20%)d 2.21( 68.80%) 70. (0.00000) RY (19) C 2 s( 0.00%)p 1.00( 31.82%)d 2.14( 68.18%) 71. (0.00000) RY (20) C 2 s( 27.75%)p 0.62( 17.09%)d 1.99( 55.16%) 72. (0.00000) RY (21) C 2 s( 3.87%)p 2.37( 9.16%)d22.50( 86.97%) 73. (0.00000) RY (22) C 2 s( 5.13%)p14.54( 74.52%)d 3.97( 20.36%) 74. (0.00138) RY ( 1) N 3 s( 0.80%)p99.99( 93.89%)d 6.60( 5.30%) 0.0000 0.0046 0.0881 -0.0139 -0.0074 0.0363 -0.5508 0.0131 -0.0048 0.0039 -0.1247 0.0848 0.0072 0.0164 -0.7813 -0.0232 -0.0031 0.1477 0.0495 0.0721 0.0094 -0.0191 0.1082 -0.0617 0.0564 0.0377 0.0551 75. (0.00070) RY ( 2) N 3 s( 16.46%)p 3.16( 52.02%)d 1.92( 31.52%) 0.0000 0.0002 0.3549 0.1962 -0.0093 0.0012 -0.4936 0.0015 -0.0344 -0.0073 -0.1362 -0.2090 0.0099 0.0129 0.4591 0.0450 0.0068 0.4095 0.1599 0.1307 0.0219 -0.2054 -0.0868 -0.0181 -0.0666 -0.2199 -0.0383 76. (0.00027) RY ( 3) N 3 s( 10.71%)p 6.36( 68.09%)d 1.98( 21.21%) 0.0000 0.0032 0.2473 0.2139 -0.0110 -0.0058 0.1032 0.0462 0.0065 0.0204 0.4282 0.4807 -0.0289 0.0018 -0.0160 -0.5015 -0.0235 -0.0038 0.0713 -0.0004 -0.0051 -0.2596 0.2096 -0.1103 0.0018 -0.2887 -0.0093 77. (0.00021) RY ( 4) N 3 s( 1.37%)p21.60( 29.69%)d50.16( 68.94%) 0.0000 0.0114 0.0614 0.0974 -0.0187 -0.0153 -0.1676 0.2958 -0.0348 0.0145 0.4044 0.0101 0.0422 -0.0275 0.0419 -0.0664 0.0856 -0.1233 0.0195 0.5378 0.0192 0.1911 -0.1771 0.2651 -0.1633 0.4398 -0.1608 78. (0.00010) RY ( 5) N 3 s( 9.78%)p 3.46( 33.81%)d 5.77( 56.41%) 79. (0.00007) RY ( 6) N 3 s( 2.31%)p22.17( 51.27%)d20.07( 46.41%) 80. (0.00003) RY ( 7) N 3 s( 4.80%)p10.30( 49.48%)d 9.52( 45.71%) 81. (0.00001) RY ( 8) N 3 s( 16.71%)p 2.37( 39.58%)d 2.62( 43.71%) 82. (0.00000) RY ( 9) N 3 s( 8.82%)p 5.11( 45.06%)d 5.23( 46.12%) 83. (0.00000) RY (10) N 3 s( 36.76%)p 0.49( 17.86%)d 1.23( 45.39%) 84. (0.00000) RY (11) N 3 s( 24.54%)p 2.05( 50.28%)d 1.03( 25.18%) 85. (0.00000) RY (12) N 3 s( 37.71%)p 0.70( 26.34%)d 0.95( 35.95%) 86. (0.00000) RY (13) N 3 s( 0.53%)p99.99( 73.42%)d48.75( 26.05%) 87. (0.00000) RY (14) N 3 s( 5.09%)p 2.54( 12.94%)d16.11( 81.97%) 88. (0.00000) RY (15) N 3 s( 12.06%)p 5.29( 63.81%)d 2.00( 24.13%) 89. (0.00000) RY (16) N 3 s( 4.99%)p 6.69( 33.38%)d12.35( 61.63%) 90. (0.00000) RY (17) N 3 s( 15.04%)p 1.01( 15.21%)d 4.64( 69.75%) 91. (0.00000) RY (18) N 3 s( 19.73%)p 1.15( 22.78%)d 2.91( 57.50%) 92. (0.00000) RY (19) N 3 s( 0.52%)p99.99( 56.35%)d83.38( 43.13%) 93. (0.00000) RY (20) N 3 s( 19.22%)p 1.84( 35.45%)d 2.36( 45.33%) 94. (0.00000) RY (21) N 3 s( 47.97%)p 0.22( 10.76%)d 0.86( 41.27%) 95. (0.00000) RY (22) N 3 s( 4.30%)p 4.49( 19.29%)d17.78( 76.41%) 96. (0.00177) RY ( 1) C 4 s( 4.96%)p17.03( 84.45%)d 2.14( 10.59%) 0.0000 -0.0139 0.2202 -0.0292 0.0074 0.0003 0.0556 -0.0239 -0.0053 0.0186 0.6291 0.0045 -0.0341 -0.0031 -0.6556 -0.1077 0.0461 0.0468 0.0328 0.0009 0.0139 0.0311 -0.2874 0.0755 -0.0133 0.0030 -0.1141 97. (0.00104) RY ( 2) C 4 s( 2.62%)p27.52( 72.04%)d 9.68( 25.34%) 0.0000 0.0042 0.1572 -0.0349 0.0148 -0.0362 -0.6216 -0.2692 0.0499 -0.0247 0.3092 0.0488 0.0807 -0.0228 0.3665 0.1247 0.0472 0.4412 0.0075 0.1158 -0.0995 0.1388 -0.0677 0.0860 0.0105 0.0591 -0.0240 98. (0.00085) RY ( 3) C 4 s( 1.34%)p67.58( 90.65%)d 5.97( 8.01%) 0.0000 -0.0134 0.0350 0.1083 0.0169 -0.0168 -0.5926 -0.0813 0.0594 0.0346 -0.4536 0.1010 -0.1429 0.0395 -0.5301 -0.1147 -0.1079 -0.0047 -0.0487 -0.1821 -0.0569 0.0412 0.1088 -0.1407 -0.0683 0.0043 0.0573 99. (0.00037) RY ( 4) C 4 s( 11.18%)p 2.50( 27.90%)d 5.45( 60.92%) 0.0000 0.0078 0.2579 -0.2126 0.0044 -0.0025 0.3054 -0.0869 -0.0457 0.0030 -0.2841 0.1527 0.0420 0.0079 -0.1368 -0.2162 0.0690 0.3481 0.0303 0.3100 -0.0915 0.4369 0.2920 0.2032 -0.0549 0.1894 -0.1622 100. (0.00020) RY ( 5) C 4 s( 14.81%)p 0.61( 9.01%)d 5.14( 76.18%) 0.0000 0.0167 0.2104 0.3216 -0.0099 0.0131 0.0908 -0.0809 0.0345 -0.0190 0.0512 0.0086 0.0967 -0.0002 0.0310 0.2140 0.1218 -0.0245 0.3368 -0.6362 0.1283 0.3029 0.2674 0.1945 0.1034 -0.0925 -0.0787 101. (0.00010) RY ( 6) C 4 s( 26.98%)p 1.67( 44.93%)d 1.04( 28.09%) 0.0000 0.0022 0.5157 -0.0225 -0.0579 -0.0040 0.0895 -0.0119 -0.0214 -0.0114 -0.0814 -0.1621 0.1142 0.0095 0.0485 -0.0074 -0.6262 0.0242 0.0869 -0.0113 0.0401 -0.0261 -0.1623 -0.0527 0.2398 0.1243 0.4102 102. (0.00005) RY ( 7) C 4 s( 1.65%)p19.96( 32.97%)d39.59( 65.38%) 103. (0.00003) RY ( 8) C 4 s( 17.62%)p 0.57( 10.10%)d 4.10( 72.28%) 104. (0.00000) RY ( 9) C 4 s( 13.38%)p 2.33( 31.18%)d 4.15( 55.45%) 105. (0.00000) RY (10) C 4 s( 10.88%)p 3.02( 32.82%)d 5.18( 56.31%) 106. (0.00000) RY (11) C 4 s( 19.25%)p 2.55( 49.19%)d 1.64( 31.56%) 107. (0.00000) RY (12) C 4 s( 9.61%)p 6.30( 60.56%)d 3.11( 29.84%) 108. (0.00000) RY (13) C 4 s( 1.33%)p40.29( 53.44%)d34.11( 45.24%) 109. (0.00000) RY (14) C 4 s( 1.30%)p48.54( 63.18%)d27.28( 35.51%) 110. (0.00000) RY (15) C 4 s( 2.80%)p27.53( 77.12%)d 7.17( 20.07%) 111. (0.00000) RY (16) C 4 s( 4.13%)p 1.33( 5.48%)d21.88( 90.39%) 112. (0.00000) RY (17) C 4 s( 75.10%)p 0.18( 13.56%)d 0.15( 11.35%) 113. (0.00000) RY (18) C 4 s( 21.47%)p 1.25( 26.74%)d 2.41( 51.80%) 114. (0.00000) RY (19) C 4 s( 40.13%)p 1.01( 40.52%)d 0.48( 19.35%) 115. (0.00000) RY (20) C 4 s( 11.64%)p 1.58( 18.41%)d 6.01( 69.94%) 116. (0.00000) RY (21) C 4 s( 0.51%)p77.99( 39.92%)d99.99( 59.57%) 117. (0.00000) RY (22) C 4 s( 7.37%)p 2.20( 16.23%)d10.37( 76.40%) 118. (0.00177) RY ( 1) C 5 s( 4.96%)p17.03( 84.45%)d 2.14( 10.59%) 0.0000 -0.0139 0.2202 -0.0292 0.0074 0.0003 0.0556 -0.0239 -0.0053 0.0186 0.6291 0.0045 -0.0341 0.0031 0.6556 0.1077 -0.0461 0.0468 0.0328 -0.0009 -0.0139 -0.0311 0.2874 0.0755 -0.0133 0.0030 -0.1141 119. (0.00104) RY ( 2) C 5 s( 2.62%)p27.52( 72.04%)d 9.68( 25.34%) 0.0000 0.0042 0.1572 -0.0349 0.0148 -0.0362 -0.6216 -0.2692 0.0499 -0.0247 0.3092 0.0488 0.0807 0.0228 -0.3665 -0.1247 -0.0472 0.4412 0.0075 -0.1158 0.0995 -0.1388 0.0677 0.0860 0.0105 0.0591 -0.0240 120. (0.00085) RY ( 3) C 5 s( 1.34%)p67.58( 90.65%)d 5.97( 8.01%) 0.0000 -0.0134 0.0350 0.1083 0.0169 -0.0168 -0.5926 -0.0813 0.0594 0.0346 -0.4536 0.1010 -0.1429 -0.0395 0.5301 0.1147 0.1079 -0.0047 -0.0487 0.1821 0.0569 -0.0412 -0.1088 -0.1407 -0.0683 0.0043 0.0573 121. (0.00037) RY ( 4) C 5 s( 11.18%)p 2.50( 27.90%)d 5.45( 60.92%) 0.0000 0.0078 0.2579 -0.2126 0.0044 -0.0025 0.3054 -0.0869 -0.0457 0.0030 -0.2841 0.1527 0.0420 -0.0079 0.1368 0.2162 -0.0690 0.3481 0.0303 -0.3100 0.0915 -0.4369 -0.2920 0.2032 -0.0549 0.1894 -0.1622 122. (0.00020) RY ( 5) C 5 s( 14.81%)p 0.61( 9.01%)d 5.14( 76.18%) 0.0000 0.0167 0.2104 0.3216 -0.0099 0.0131 0.0908 -0.0809 0.0345 -0.0190 0.0512 0.0086 0.0967 0.0002 -0.0310 -0.2140 -0.1218 -0.0245 0.3368 0.6362 -0.1283 -0.3029 -0.2674 0.1945 0.1034 -0.0925 -0.0787 123. (0.00010) RY ( 6) C 5 s( 26.98%)p 1.67( 44.93%)d 1.04( 28.09%) 0.0000 0.0022 0.5157 -0.0225 -0.0579 -0.0040 0.0895 -0.0119 -0.0214 -0.0114 -0.0814 -0.1621 0.1142 -0.0095 -0.0485 0.0074 0.6262 0.0242 0.0869 0.0113 -0.0401 0.0261 0.1623 -0.0527 0.2398 0.1243 0.4102 124. (0.00005) RY ( 7) C 5 s( 1.65%)p19.96( 32.97%)d39.59( 65.38%) 125. (0.00003) RY ( 8) C 5 s( 17.62%)p 0.57( 10.10%)d 4.10( 72.28%) 126. (0.00000) RY ( 9) C 5 s( 13.38%)p 2.33( 31.18%)d 4.15( 55.45%) 127. (0.00000) RY (10) C 5 s( 10.88%)p 3.02( 32.82%)d 5.18( 56.31%) 128. (0.00000) RY (11) C 5 s( 1.55%)p39.07( 60.42%)d24.60( 38.04%) 129. (0.00000) RY (12) C 5 s( 0.84%)p32.57( 27.29%)d85.79( 71.88%) 130. (0.00000) RY (13) C 5 s( 6.29%)p10.05( 63.23%)d 4.85( 30.48%) 131. (0.00000) RY (14) C 5 s( 6.55%)p 6.34( 41.56%)d 7.92( 51.89%) 132. (0.00000) RY (15) C 5 s( 2.55%)p32.26( 82.35%)d 5.91( 15.10%) 133. (0.00000) RY (16) C 5 s( 2.45%)p 2.78( 6.81%)d37.07( 90.74%) 134. (0.00000) RY (17) C 5 s( 72.62%)p 0.15( 11.25%)d 0.22( 16.13%) 135. (0.00000) RY (18) C 5 s( 23.61%)p 1.99( 47.07%)d 1.24( 29.32%) 136. (0.00000) RY (19) C 5 s( 40.13%)p 1.01( 40.52%)d 0.48( 19.35%) 137. (0.00000) RY (20) C 5 s( 11.64%)p 1.58( 18.41%)d 6.01( 69.94%) 138. (0.00000) RY (21) C 5 s( 19.04%)p 2.58( 49.20%)d 1.67( 31.77%) 139. (0.00000) RY (22) C 5 s( 7.37%)p 2.20( 16.23%)d10.37( 76.40%) 140. (0.00032) RY ( 1) H 6 s( 85.03%)p 0.18( 14.97%) 0.0110 0.8743 -0.2930 -0.1226 0.2813 0.2356 141. (0.00011) RY ( 2) H 6 s( 13.21%)p 6.57( 86.79%) -0.0071 0.1409 0.3349 -0.8607 -0.2600 -0.2438 142. (0.00006) RY ( 3) H 6 s( 44.05%)p 1.27( 55.95%) 143. (0.00003) RY ( 4) H 6 s( 49.40%)p 1.02( 50.60%) 144. (0.00001) RY ( 5) H 6 s( 8.38%)p10.93( 91.62%) 145. (0.00032) RY ( 1) H 7 s( 85.03%)p 0.18( 14.97%) 0.0110 0.8743 -0.2930 -0.1226 0.2813 -0.2356 146. (0.00011) RY ( 2) H 7 s( 13.21%)p 6.57( 86.79%) -0.0071 0.1409 0.3349 -0.8607 -0.2600 0.2438 147. (0.00006) RY ( 3) H 7 s( 44.05%)p 1.27( 55.95%) 148. (0.00003) RY ( 4) H 7 s( 49.40%)p 1.02( 50.60%) 149. (0.00001) RY ( 5) H 7 s( 8.38%)p10.93( 91.62%) 150. (0.00046) RY ( 1) H 8 s( 77.41%)p 0.29( 22.59%) 0.0191 0.8771 -0.0670 -0.2374 -0.1993 -0.3603 151. (0.00028) RY ( 2) H 8 s( 42.18%)p 1.37( 57.82%) -0.0210 -0.2832 0.5841 -0.6776 -0.0141 -0.3447 152. (0.00009) RY ( 3) H 8 s( 32.44%)p 2.08( 67.56%) 153. (0.00003) RY ( 4) H 8 s( 32.86%)p 2.04( 67.14%) 154. (0.00000) RY ( 5) H 8 s( 15.21%)p 5.57( 84.79%) 155. (0.00046) RY ( 1) H 9 s( 77.41%)p 0.29( 22.59%) 0.0191 0.8771 -0.0670 -0.2374 -0.1993 0.3603 156. (0.00028) RY ( 2) H 9 s( 42.18%)p 1.37( 57.82%) -0.0210 -0.2832 0.5841 -0.6776 -0.0141 0.3447 157. (0.00009) RY ( 3) H 9 s( 32.44%)p 2.08( 67.56%) 158. (0.00003) RY ( 4) H 9 s( 32.86%)p 2.04( 67.14%) 159. (0.00000) RY ( 5) H 9 s( 15.21%)p 5.57( 84.79%) 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) N 1 -- -- 109.9 7.6 -- -- -- -- 7. BD ( 1) N 1- C 2 146.2 259.6 136.1 258.5 10.1 19.4 82.0 14.4 8. BD ( 1) N 1- C 5 110.5 90.0 103.0 98.1 10.8 65.4 267.8 4.6 9. BD ( 1) N 1- H 9 48.9 342.4 34.8 330.1 16.2 -- -- -- 10. BD ( 1) C 2- N 3 146.2 79.6 159.6 76.9 13.5 44.0 258.3 10.3 11. BD ( 2) C 2- N 3 146.2 79.6 92.6 20.0 71.4 63.4 6.0 76.6 12. BD ( 1) N 3- C 4 69.5 90.0 75.3 93.8 6.9 114.6 267.8 4.6 13. BD ( 1) N 3- H 8 131.1 342.4 138.1 336.8 8.0 -- -- -- 14. BD ( 1) C 4- C 5 0.0 0.0 4.2 53.2 4.2 175.8 53.2 4.2 15. BD ( 2) C 4- C 5 0.0 0.0 84.4 179.3 84.4 95.6 179.3 84.4 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 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) N 1 20. BD*( 1) N 1- C 5 2.77 0.63 0.053 6. LP ( 1) N 1 21. BD*( 1) N 1- H 9 10.51 0.62 0.102 6. LP ( 1) N 1 22. BD*( 1) C 2- N 3 0.72 0.65 0.027 6. LP ( 1) N 1 23. BD*( 2) C 2- N 3 28.27 0.26 0.109 6. LP ( 1) N 1 26. BD*( 1) C 4- C 5 0.46 0.85 0.025 6. LP ( 1) N 1 27. BD*( 2) C 4- C 5 15.13 0.26 0.080 6. LP ( 1) N 1 29. BD*( 1) C 5- H 6 0.72 0.66 0.027 6. LP ( 1) N 1 52. RY ( 1) C 2 0.26 1.33 0.024 6. LP ( 1) N 1 53. RY ( 2) C 2 0.46 0.97 0.027 6. LP ( 1) N 1 54. RY ( 3) C 2 0.51 1.11 0.030 6. LP ( 1) N 1 119. RY ( 2) C 5 1.18 1.15 0.046 6. LP ( 1) N 1 155. RY ( 1) H 9 1.82 1.06 0.055 6. LP ( 1) N 1 156. RY ( 2) H 9 0.52 2.17 0.042 7. BD ( 1) N 1- C 2 18. LV ( 1) C 2 0.32 0.69 0.019 7. BD ( 1) N 1- C 2 25. BD*( 1) N 3- H 8 0.36 1.06 0.025 7. BD ( 1) N 1- C 2 29. BD*( 1) C 5- H 6 1.27 1.08 0.047 7. BD ( 1) N 1- C 2 118. RY ( 1) C 5 0.75 2.35 0.053 8. BD ( 1) N 1- C 5 18. LV ( 1) C 2 6.39 0.70 0.084 8. BD ( 1) N 1- C 5 24. BD*( 1) N 3- C 4 0.49 1.06 0.029 8. BD ( 1) N 1- C 5 26. BD*( 1) C 4- C 5 0.28 1.28 0.024 8. BD ( 1) N 1- C 5 28. BD*( 1) C 4- H 7 1.30 1.09 0.048 8. BD ( 1) N 1- C 5 99. RY ( 4) C 4 0.31 2.39 0.034 9. BD ( 1) N 1- H 9 18. LV ( 1) C 2 0.72 0.63 0.027 9. BD ( 1) N 1- H 9 22. BD*( 1) C 2- N 3 0.63 1.02 0.032 9. BD ( 1) N 1- H 9 23. BD*( 2) C 2- N 3 0.30 0.63 0.017 9. BD ( 1) N 1- H 9 26. BD*( 1) C 4- C 5 0.62 1.22 0.035 9. BD ( 1) N 1- H 9 27. BD*( 2) C 4- C 5 0.37 0.63 0.019 9. BD ( 1) N 1- H 9 54. RY ( 3) C 2 0.32 1.48 0.027 9. BD ( 1) N 1- H 9 120. RY ( 3) C 5 0.34 1.54 0.029 10. BD ( 1) C 2- N 3 18. LV ( 1) C 2 0.33 0.69 0.019 10. BD ( 1) C 2- N 3 21. BD*( 1) N 1- H 9 0.38 1.05 0.025 10. BD ( 1) C 2- N 3 28. BD*( 1) C 4- H 7 1.27 1.08 0.047 10. BD ( 1) C 2- N 3 96. RY ( 1) C 4 0.75 2.35 0.053 11. BD ( 2) C 2- N 3 24. BD*( 1) N 3- C 4 0.32 0.69 0.019 11. BD ( 2) C 2- N 3 25. BD*( 1) N 3- H 8 1.39 0.69 0.039 11. BD ( 2) C 2- N 3 26. BD*( 1) C 4- C 5 0.60 0.91 0.030 11. BD ( 2) C 2- N 3 27. BD*( 2) C 4- C 5 9.08 0.32 0.068 11. BD ( 2) C 2- N 3 28. BD*( 1) C 4- H 7 0.79 0.72 0.030 11. BD ( 2) C 2- N 3 97. RY ( 2) C 4 0.82 1.21 0.040 11. BD ( 2) C 2- N 3 150. RY ( 1) H 8 0.51 1.12 0.030 11. BD ( 2) C 2- N 3 151. RY ( 2) H 8 0.38 2.22 0.036 12. BD ( 1) N 3- C 4 18. LV ( 1) C 2 6.31 0.70 0.084 12. BD ( 1) N 3- C 4 20. BD*( 1) N 1- C 5 0.51 1.06 0.029 12. BD ( 1) N 3- C 4 23. BD*( 2) C 2- N 3 0.39 0.70 0.021 12. BD ( 1) N 3- C 4 29. BD*( 1) C 5- H 6 1.34 1.09 0.048 12. BD ( 1) N 3- C 4 121. RY ( 4) C 5 0.31 2.39 0.034 13. BD ( 1) N 3- H 8 18. LV ( 1) C 2 0.73 0.63 0.027 13. BD ( 1) N 3- H 8 19. BD*( 1) N 1- C 2 0.52 1.02 0.029 13. BD ( 1) N 3- H 8 23. BD*( 2) C 2- N 3 0.56 0.63 0.024 13. BD ( 1) N 3- H 8 26. BD*( 1) C 4- C 5 0.49 1.22 0.031 13. BD ( 1) N 3- H 8 27. BD*( 2) C 4- C 5 0.80 0.63 0.028 13. BD ( 1) N 3- H 8 98. RY ( 3) C 4 0.34 1.55 0.029 14. BD ( 1) C 4- C 5 18. LV ( 1) C 2 0.47 0.66 0.022 14. BD ( 1) C 4- C 5 21. BD*( 1) N 1- H 9 0.72 1.02 0.034 14. BD ( 1) C 4- C 5 24. BD*( 1) N 3- C 4 0.26 1.03 0.021 14. BD ( 1) C 4- C 5 25. BD*( 1) N 3- H 8 0.63 1.03 0.032 14. BD ( 1) C 4- C 5 28. BD*( 1) C 4- H 7 0.75 1.05 0.036 14. BD ( 1) C 4- C 5 29. BD*( 1) C 5- H 6 0.75 1.05 0.036 14. BD ( 1) C 4- C 5 30. RY ( 1) N 1 0.41 1.20 0.028 14. BD ( 1) C 4- C 5 74. RY ( 1) N 3 0.41 1.20 0.028 14. BD ( 1) C 4- C 5 140. RY ( 1) H 6 0.30 1.83 0.029 14. BD ( 1) C 4- C 5 145. RY ( 1) H 7 0.30 1.83 0.029 15. BD ( 2) C 4- C 5 21. BD*( 1) N 1- H 9 0.71 0.66 0.027 15. BD ( 2) C 4- C 5 23. BD*( 2) C 2- N 3 1.73 0.31 0.029 15. BD ( 2) C 4- C 5 25. BD*( 1) N 3- H 8 0.99 0.68 0.033 16. BD ( 1) C 4- H 7 20. BD*( 1) N 1- C 5 1.32 0.90 0.044 16. BD ( 1) C 4- H 7 22. BD*( 1) C 2- N 3 1.00 0.93 0.038 16. BD ( 1) C 4- H 7 26. BD*( 1) C 4- C 5 0.45 1.13 0.028 16. BD ( 1) C 4- H 7 74. RY ( 1) N 3 0.33 1.08 0.024 16. BD ( 1) C 4- H 7 106. RY (11) C 4 0.30 6.23 0.054 16. BD ( 1) C 4- H 7 118. RY ( 1) C 5 0.89 2.20 0.056 16. BD ( 1) C 4- H 7 123. RY ( 6) C 5 0.53 4.51 0.061 17. BD ( 1) C 5- H 6 19. BD*( 1) N 1- C 2 1.00 0.93 0.038 17. BD ( 1) C 5- H 6 24. BD*( 1) N 3- C 4 1.30 0.91 0.043 17. BD ( 1) C 5- H 6 26. BD*( 1) C 4- C 5 0.45 1.13 0.028 17. BD ( 1) C 5- H 6 30. RY ( 1) N 1 0.33 1.08 0.024 17. BD ( 1) C 5- H 6 96. RY ( 1) C 4 0.89 2.20 0.056 17. BD ( 1) C 5- H 6 101. RY ( 6) C 4 0.53 4.51 0.061 17. BD ( 1) C 5- H 6 138. RY (21) C 5 0.29 7.20 0.058 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C3H4N2) ------ Lewis -------------------------------------- 1. CR ( 1) N 1 1.00000 -14.34157 2. CR ( 1) C 2 0.99999 -10.20422 3. CR ( 1) N 3 1.00000 -14.34157 4. CR ( 1) C 4 0.99999 -10.20592 5. CR ( 1) C 5 0.99999 -10.20592 6. LP ( 1) N 1 0.80885 -0.23969 23(v),27(v),21(g),20(g) 155(v),119(v),29(v),22(v) 156(v),54(v),26(v),53(v) 52(v) 7. BD ( 1) N 1- C 2 0.99507 -0.66547 29(v),118(v),25(v),18(g) 8. BD ( 1) N 1- C 5 0.98139 -0.67273 18(v),28(v),24(v),99(v) 26(g) 9. BD ( 1) N 1- H 9 0.99280 -0.60399 18(v),22(v),26(v),27(v) 120(v),54(v),23(v) 10. BD ( 1) C 2- N 3 0.99504 -0.66618 28(v),96(v),21(v),18(g) 11. BD ( 2) C 2- N 3 0.94770 -0.29861 27(v),25(g),97(v),28(v) 26(v),150(v),151(v),24(g) 12. BD ( 1) N 3- C 4 0.98067 -0.67463 18(v),29(v),20(v),23(g) 121(v) 13. BD ( 1) N 3- H 8 0.99044 -0.60979 27(v),18(v),23(g),19(v) 26(v),98(v) 14. BD ( 1) C 4- C 5 0.99274 -0.63763 28(g),29(g),21(v),25(v) 18(r),30(v),74(v),140(v) 145(v),24(g) 15. BD ( 2) C 4- C 5 0.96120 -0.28456 23(v),25(v),21(v) 16. BD ( 1) C 4- H 7 0.99054 -0.51480 20(v),22(v),118(v),123(v) 26(g),74(v),106(g) 17. BD ( 1) C 5- H 6 0.99054 -0.51480 24(v),19(v),96(v),101(v) 26(g),30(v),138(g) ------ non-Lewis ---------------------------------- 18. LV ( 1) C 2 0.04317 0.02335 19. BD*( 1) N 1- C 2 0.00672 0.41099 20. BD*( 1) N 1- C 5 0.00790 0.38672 21. BD*( 1) N 1- H 9 0.01723 0.37972 22. BD*( 1) C 2- N 3 0.00628 0.41392 23. BD*( 2) C 2- N 3 0.13301 0.02217 24. BD*( 1) N 3- C 4 0.00396 0.39041 25. BD*( 1) N 3- H 8 0.00661 0.39169 26. BD*( 1) C 4- C 5 0.00794 0.61115 27. BD*( 2) C 4- C 5 0.10435 0.02375 28. BD*( 1) C 4- H 7 0.00739 0.41660 29. BD*( 1) C 5- H 6 0.00739 0.41660 30. RY ( 1) N 1 0.00138 0.56134 31. RY ( 2) N 1 0.00069 1.24893 32. RY ( 3) N 1 0.00027 1.33461 33. RY ( 4) N 1 0.00021 1.58139 34. RY ( 5) N 1 0.00010 1.93908 35. RY ( 6) N 1 0.00007 1.76424 36. RY ( 7) N 1 0.00003 1.31003 37. RY ( 8) N 1 0.00001 2.36287 38. RY ( 9) N 1 0.00000 22.56242 39. RY (10) N 1 0.00000 5.74310 40. RY (11) N 1 0.00000 2.54537 41. RY (12) N 1 0.00000 2.13993 42. RY (13) N 1 0.00000 2.95661 43. RY (14) N 1 0.00000 2.63599 44. RY (15) N 1 0.00000 4.15849 45. RY (16) N 1 0.00000 1.68167 46. RY (17) N 1 0.00000 3.33771 47. RY (18) N 1 0.00000 3.53278 48. RY (19) N 1 0.00000 4.42491 49. RY (20) N 1 0.00000 4.18869 50. RY (21) N 1 0.00000 2.86339 51. RY (22) N 1 0.00000 12.70925 52. RY ( 1) C 2 0.00179 1.09143 53. RY ( 2) C 2 0.00080 0.73124 54. RY ( 3) C 2 0.00054 0.87160 55. RY ( 4) C 2 0.00047 1.47748 56. RY ( 5) C 2 0.00019 1.25826 57. RY ( 6) C 2 0.00014 3.29629 58. RY ( 7) C 2 0.00006 1.34654 59. RY ( 8) C 2 0.00001 1.85572 60. RY ( 9) C 2 0.00000 2.98184 61. RY (10) C 2 0.00000 1.27643 62. RY (11) C 2 0.00000 2.90533 63. RY (12) C 2 0.00000 16.56503 64. RY (13) C 2 0.00000 1.99074 65. RY (14) C 2 0.00000 3.42231 66. RY (15) C 2 0.00000 3.52053 67. RY (16) C 2 0.00000 0.37938 68. RY (17) C 2 0.00000 1.08986 69. RY (18) C 2 0.00000 2.48642 70. RY (19) C 2 0.00000 2.15759 71. RY (20) C 2 0.00000 2.49567 72. RY (21) C 2 0.00000 3.64598 73. RY (22) C 2 0.00000 1.96855 74. RY ( 1) N 3 0.00138 0.56134 75. RY ( 2) N 3 0.00070 1.25092 76. RY ( 3) N 3 0.00027 1.34273 77. RY ( 4) N 3 0.00021 1.57045 78. RY ( 5) N 3 0.00010 1.93559 79. RY ( 6) N 3 0.00007 1.76900 80. RY ( 7) N 3 0.00003 1.30960 81. RY ( 8) N 3 0.00001 2.36277 82. RY ( 9) N 3 0.00000 2.95661 83. RY (10) N 3 0.00000 8.45245 84. RY (11) N 3 0.00000 7.69483 85. RY (12) N 3 0.00000 14.73699 86. RY (13) N 3 0.00000 2.40383 87. RY (14) N 3 0.00000 3.94693 88. RY (15) N 3 0.00000 2.86339 89. RY (16) N 3 0.00000 3.33771 90. RY (17) N 3 0.00000 5.40434 91. RY (18) N 3 0.00000 9.26509 92. RY (19) N 3 0.00000 3.59508 93. RY (20) N 3 0.00000 4.18870 94. RY (21) N 3 0.00000 2.13992 95. RY (22) N 3 0.00000 4.49442 96. RY ( 1) C 4 0.00177 1.68474 97. RY ( 2) C 4 0.00104 0.90664 98. RY ( 3) C 4 0.00085 0.93644 99. RY ( 4) C 4 0.00037 1.71333 100. RY ( 5) C 4 0.00020 1.93724 101. RY ( 6) C 4 0.00010 3.99473 102. RY ( 7) C 4 0.00005 1.81231 103. RY ( 8) C 4 0.00003 2.08192 104. RY ( 9) C 4 0.00000 2.26958 105. RY (10) C 4 0.00000 2.20920 106. RY (11) C 4 0.00000 5.71037 107. RY (12) C 4 0.00000 1.45704 108. RY (13) C 4 0.00000 1.59342 109. RY (14) C 4 0.00000 2.25076 110. RY (15) C 4 0.00000 3.16391 111. RY (16) C 4 0.00000 2.98267 112. RY (17) C 4 0.00000 12.39421 113. RY (18) C 4 0.00000 2.87895 114. RY (19) C 4 0.00000 2.45769 115. RY (20) C 4 0.00000 2.57158 116. RY (21) C 4 0.00000 2.38572 117. RY (22) C 4 0.00000 2.66328 118. RY ( 1) C 5 0.00177 1.68474 119. RY ( 2) C 5 0.00104 0.90664 120. RY ( 3) C 5 0.00085 0.93644 121. RY ( 4) C 5 0.00037 1.71333 122. RY ( 5) C 5 0.00020 1.93724 123. RY ( 6) C 5 0.00010 3.99473 124. RY ( 7) C 5 0.00005 1.81231 125. RY ( 8) C 5 0.00003 2.08192 126. RY ( 9) C 5 0.00000 2.26958 127. RY (10) C 5 0.00000 2.20921 128. RY (11) C 5 0.00000 2.64144 129. RY (12) C 5 0.00000 2.32414 130. RY (13) C 5 0.00000 1.91466 131. RY (14) C 5 0.00000 1.95823 132. RY (15) C 5 0.00000 2.81805 133. RY (16) C 5 0.00000 3.00511 134. RY (17) C 5 0.00000 11.18834 135. RY (18) C 5 0.00000 2.28481 136. RY (19) C 5 0.00000 2.45769 137. RY (20) C 5 0.00000 2.57158 138. RY (21) C 5 0.00000 6.68224 139. RY (22) C 5 0.00000 2.66328 140. RY ( 1) H 6 0.00032 1.19724 141. RY ( 2) H 6 0.00011 1.93411 142. RY ( 3) H 6 0.00006 1.84520 143. RY ( 4) H 6 0.00003 2.18197 144. RY ( 5) H 6 0.00001 2.13436 145. RY ( 1) H 7 0.00032 1.19724 146. RY ( 2) H 7 0.00011 1.93411 147. RY ( 3) H 7 0.00006 1.84520 148. RY ( 4) H 7 0.00003 2.18197 149. RY ( 5) H 7 0.00001 2.13436 150. RY ( 1) H 8 0.00046 0.81666 151. RY ( 2) H 8 0.00028 1.92630 152. RY ( 3) H 8 0.00009 2.14311 153. RY ( 4) H 8 0.00003 2.06617 154. RY ( 5) H 8 0.00000 2.42810 155. RY ( 1) H 9 0.00046 0.81666 156. RY ( 2) H 9 0.00028 1.92630 157. RY ( 3) H 9 0.00009 2.14311 158. RY ( 4) H 9 0.00003 2.06617 159. RY ( 5) H 9 0.00000 2.42810 ------------------------------- Total Lewis 16.62694 ( 97.8056%) Valence non-Lewis 0.35196 ( 2.0703%) Rydberg non-Lewis 0.02110 ( 0.1241%) ------------------------------- Total unit 1 17.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE ALPHA LONE 1 1 2 2 3 1 END BOND S 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 BETA LONE 1 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 NATURAL RESONANCE THEORY ANALYSIS, beta spin: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2045656 words of 99911877 available 71 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 123 bonding pattern(s); 3 were retained Delocalization list threshold set to 0.50 kcal/mol for reference 1 Delocalization list threshold set to 0.50 kcal/mol for reference 2 Delocalization list threshold set to 0.50 kcal/mol for reference 3 Reference 1: rho*=0.36483, f(w)=0.97503 converged after 72 iterations Reference 2: rho*=0.49232, f(w)=0.97708 converged after 52 iterations Reference 3: rho*=0.36483, f(w)=0.97503 converged after 72 iterations Multi-ref( 3): D(W)=0.03033, F(W)=0.12433 converged after 217 iterations 1 reference structure has low weight (<35.0% of 32.0%); discarded Multi-ref( 2): D(W)=0.03033, F(W)=0.12433 converged after 215 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.50000 0.36483 0.01985 0.97503 0.98277 0.98277 3 0.50000 0.36483 0.01985 0.97503 0.98277 0.98277 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 0 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* 37.28 2* 37.28 ( N 1- C 2), C 2- N 3, N 1, ( N 3) 3 (2) 2.95 N 3- C 4, ( C 4- C 5), ( N 3), C 5 4 (2) 2.95 ( N 1- C 2), N 1- C 5, C 2- N 3, ( C 4- C 5), ( N 3), C 4 5 (2) 2.36 ( N 1- C 2), N 1- C 5, ( C 4- C 5), C 4 6 (2) 2.36 ( N 1- C 2), N 3- C 4, ( C 4- C 5), N 1, ( N 3), C 5 7 1.04 ( N 1- C 2), N 1- C 5, ( C 4- C 5), C 2 8 1.04 ( N 1- C 2), N 3- C 4, ( C 4- C 5), N 1, C 2, ( N 3) 9 0.80 N 1- C 2, ( N 1- C 5) 10 0.80 ( N 1- C 2), C 2- N 3, C 2- N 3, ( N 3- C 4), N 1, ( N 3) 11 0.73 N 3- C 4, ( N 3- H 8), ( C 4- C 5), H 8 12 0.73 ( 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 13 0.66 C 2- N 3, ( N 3- H 8) 14 0.66 ( N 1- H 9), C 2- N 3, N 1, ( N 3) 15 0.60 C 2- N 3, ( N 3- C 4) 16 0.60 ( N 1- C 5), C 2- N 3, N 1, ( N 3) 17 0.35 ( N 1- C 2), C 2- N 3, ( N 3- H 8), N 1 18 0.35 ( N 1- H 9), N 1 19 0.33 N 3- C 4, ( N 3- H 8), ( C 4- C 5), C 5 20 0.33 ( 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 21 0.28 ( C 2- N 3), N 3- C 4, ( C 4- H 7), C 2 22 0.28 ( 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) 23 0.27 ( N 1- C 2), N 1- C 5, ( C 5- H 6), H 6 24 0.27 ( N 1- C 2), N 3- C 4, ( C 4- H 7), N 1, ( N 3), H 7 25 0.26 ( N 1- C 2), N 1- C 5, ( C 5- H 6), C 2 26 0.26 ( N 1- C 2), N 3- C 4, ( C 4- H 7), N 1, C 2, ( N 3) 27 (2) 0.25 N 1- C 5, ( N 1- H 9), ( C 4- C 5), H 9 28 (2) 0.25 ( 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 0.25 ( N 1- C 2), C 2- N 3, ( N 3- C 4), N 1 30 0.25 ( N 1- C 5), N 1 31 0.20 ( C 2- N 3), N 3- C 4, ( C 4- H 7), H 7 32 0.20 ( N 1- C 2), ( N 1- C 2), N 1- C 5, C 2- N 3, ( C 5- H 6), N 1, ( N 3), H 6 33 0.18 ( N 3- C 4), C 4- C 5, ( C 5- H 6), N 3 34 0.18 ( N 1- C 2), ( N 1- C 5), C 2- N 3, C 4- C 5, ( C 4- H 7), N 1, N 1, ( N 3) 35 0.15 ( N 1- C 5), C 4- C 5, ( C 4- H 7), N 1 36 0.15 ( N 1- C 2), C 2- N 3, ( N 3- C 4), C 4- C 5, ( C 5- H 6), N 1 37 0.15 N 1- C 2, ( N 1- H 9) 38 0.15 ( N 1- C 2), C 2- N 3, C 2- N 3, ( N 3- H 8), N 1, ( N 3) 39 0.12 ( N 1- C 2), ( N 1- H 9), N 1, H 9 40 0.12 ( N 1- C 2), ( N 3- H 8), N 1, H 8 41 0.10 ( N 1- C 2), ( N 1- H 9), N 1, C 2 42 0.10 ( N 1- C 2), ( N 3- H 8), N 1, C 2 43 0.10 N 1- C 5, ( N 1- H 9), ( C 4- C 5), C 4 44 0.10 ( 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 45-60 1.17 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. N t 0.2418 0.7379 0.0000 0.0000 0.5322 0.0000 0.0000 0.0000 0.4856 c --- 0.4115 0.0000 0.0000 0.3699 0.0000 0.0000 0.0000 0.2769 i --- 0.3265 0.0000 0.0000 0.1623 0.0000 0.0000 0.0000 0.2088 2. C t 0.7379 0.0168 0.7379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.4115 --- 0.4115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3265 --- 0.3265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. N t 0.0000 0.7379 0.2418 0.5322 0.0000 0.0000 0.0000 0.4856 0.0000 c 0.0000 0.4115 --- 0.3699 0.0000 0.0000 0.0000 0.2769 0.0000 i 0.0000 0.3265 --- 0.1623 0.0000 0.0000 0.0000 0.2088 0.0000 4. C t 0.0000 0.0000 0.5322 0.0295 0.9267 0.0000 0.4915 0.0000 0.0000 c 0.0000 0.0000 0.3699 --- 0.9200 0.0000 0.3849 0.0000 0.0000 i 0.0000 0.0000 0.1623 --- 0.0067 0.0000 0.1065 0.0000 0.0000 5. C t 0.5322 0.0000 0.0000 0.9267 0.0295 0.4915 0.0000 0.0000 0.0000 c 0.3699 0.0000 0.0000 0.9200 --- 0.3849 0.0000 0.0000 0.0000 i 0.1623 0.0000 0.0000 0.0067 --- 0.1065 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.4915 0.0042 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.3849 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1065 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.4915 0.0000 0.0000 0.0042 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.3849 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1065 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.4856 0.0000 0.0000 0.0000 0.0000 0.0055 0.0000 c 0.0000 0.0000 0.2769 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.2088 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.4856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0055 c 0.2769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2088 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 1.7558 1.0583 0.6975 2. C 1.4759 0.8229 0.6529 3. N 1.7558 1.0583 0.6975 4. C 1.9504 1.6748 0.2756 5. C 1.9504 1.6748 0.2756 6. H 0.4915 0.3849 0.1065 7. H 0.4915 0.3849 0.1065 8. H 0.4856 0.2769 0.2088 9. H 0.4856 0.2769 0.2088 Natural Bond Order (total): Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. N 0.7218 1.2546 0.0000 0.0000 1.0569 0.0000 0.0000 0.0000 0.9623 2. C 1.2546 0.9792 1.2546 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. N 0.0000 1.2546 0.7218 1.0569 0.0000 0.0000 0.0000 0.9623 0.0000 4. C 0.0000 0.0000 1.0569 0.0596 1.8755 0.0000 0.9831 0.0000 0.0000 5. C 1.0569 0.0000 0.0000 1.8755 0.0596 0.9831 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.9831 0.0096 0.0000 0.0000 0.0000 7. H 0.0000 0.0000 0.0000 0.9831 0.0000 0.0000 0.0096 0.0000 0.0000 8. H 0.0000 0.0000 0.9623 0.0000 0.0000 0.0000 0.0000 0.0248 0.0000 9. H 0.9623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0248 Natural Atomic Valencies (total): Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. N 3.2738 2.0837 1.1901 2. C 2.5092 1.5041 1.0051 3. N 3.2738 2.0837 1.1901 4. C 3.9154 3.3875 0.5279 5. C 3.9154 3.3875 0.5279 6. H 0.9831 0.7718 0.2112 7. H 0.9831 0.7718 0.2112 8. H 0.9623 0.5774 0.3849 9. H 0.9623 0.5774 0.3849 $NRTSTRB STR ! Wgt = 37.28% LONE 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 = 37.28% LONE 1 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 191923 words Read Unf file /scratch/webmo-13362/125040/Gau-13372.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Triplet imidazolin-2-ylidene NAtoms= 9 NBasis= 159 NBsUse= 159 ICharg= 0 Multip= 3 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= -226.112925160 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\UB3LYP\6-311+G(2d,p)\C3H4N2(3)\ZDANOVSKAIA\31- May-2017\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom =Connectivity\\Triplet imidazolin-2-ylidene\\0,3\N\C,1,1.406076063\N,2 ,1.406076063,1,112.3811959\C,3,1.420943119,2,102.8250453,1,-10.0162755 8,0\C,1,1.420943119,2,102.8250453,3,10.01627558,0\H,5,1.079004533,1,12 0.7595619,2,169.6949409,0\H,4,1.079004533,5,128.5904942,1,175.1886738, 0\H,3,1.02209007,4,116.3464202,5,-126.7839172,0\H,1,1.02209007,2,119.6 167765,3,-120.7495013,0\\Version=EM64L-G09RevD.01\State=3-A'\HF=-226.1 129252\S2=2.00812\S2-1=0.\S2A=2.000033\RMSD=4.434e-09\Dipole=0.5277555 ,0.7563551,-0.353427\Quadrupole=0.1908264,-1.4836841,1.2928577,-1.7731 834,1.3381105,1.1874643\PG=CS [SG(C1),X(C2H4N2)]\\@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 2 minutes 25.9 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 31 20:53:07 2017.