Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12332. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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: EM64W-G09RevD.01 13-Apr-2013 23-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\sg2317_ni3_optimisation_td.chk Default route: MaxDisk=10GB --------------------------------------------------------- # freq ub3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,116=2,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- [N(CH3)4]+ frequency -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0. 0. 0. C 0.87147 0.87147 0.87147 H 1.49632 1.49632 0.23299 H 0.23299 1.49632 1.49632 H 1.49632 0.23299 1.49632 C -0.87147 -0.87147 0.87147 H -1.49632 -0.23299 1.49632 H -1.49632 -1.49632 0.23299 H -0.23299 -1.49632 1.49632 C -0.87147 0.87147 -0.87147 H -0.23299 1.49632 -1.49632 H -1.49632 0.23299 -1.49632 H -1.49632 1.49632 -0.23299 C 0.87147 -0.87147 -0.87147 H 1.49632 -1.49632 -0.23299 H 0.23299 -1.49632 -1.49632 H 1.49632 -0.23299 -1.49632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 0.871471 0.871471 0.871471 3 1 0 1.496315 1.496315 0.232986 4 1 0 0.232986 1.496315 1.496315 5 1 0 1.496315 0.232986 1.496315 6 6 0 -0.871471 -0.871471 0.871471 7 1 0 -1.496315 -0.232986 1.496315 8 1 0 -1.496315 -1.496315 0.232986 9 1 0 -0.232986 -1.496315 1.496315 10 6 0 -0.871471 0.871471 -0.871471 11 1 0 -0.232986 1.496315 -1.496315 12 1 0 -1.496315 0.232986 -1.496315 13 1 0 -1.496315 1.496315 -0.232986 14 6 0 0.871471 -0.871471 -0.871471 15 1 0 1.496315 -1.496315 -0.232986 16 1 0 0.232986 -1.496315 -1.496315 17 1 0 1.496315 -0.232986 -1.496315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509432 0.000000 3 H 2.128896 1.090194 0.000000 4 H 2.128896 1.090194 1.786617 0.000000 5 H 2.128896 1.090194 1.786617 1.786617 0.000000 6 C 1.509432 2.464892 3.408883 2.686385 2.686385 7 H 2.128896 2.686385 3.679989 2.445601 3.028690 8 H 2.128896 3.408883 4.232218 3.679989 3.679989 9 H 2.128896 2.686385 3.679989 3.028690 2.445601 10 C 1.509432 2.464892 2.686385 2.686385 3.408883 11 H 2.128896 2.686385 2.445601 3.028690 3.679989 12 H 2.128896 3.408883 3.679989 3.679989 4.232218 13 H 2.128896 2.686385 3.028690 2.445601 3.679989 14 C 1.509432 2.464892 2.686385 3.408883 2.686385 15 H 2.128896 2.686385 3.028690 3.679989 2.445601 16 H 2.128896 3.408883 3.679989 4.232218 3.679989 17 H 2.128896 2.686385 2.445601 3.679989 3.028690 6 7 8 9 10 6 C 0.000000 7 H 1.090194 0.000000 8 H 1.090194 1.786617 0.000000 9 H 1.090194 1.786617 1.786617 0.000000 10 C 2.464892 2.686385 2.686385 3.408883 0.000000 11 H 3.408883 3.679989 3.679989 4.232218 1.090194 12 H 2.686385 3.028690 2.445601 3.679989 1.090194 13 H 2.686385 2.445601 3.028690 3.679989 1.090194 14 C 2.464892 3.408883 2.686385 2.686385 2.464892 15 H 2.686385 3.679989 3.028690 2.445601 3.408883 16 H 2.686385 3.679989 2.445601 3.028690 2.686385 17 H 3.408883 4.232218 3.679989 3.679989 2.686385 11 12 13 14 15 11 H 0.000000 12 H 1.786617 0.000000 13 H 1.786617 1.786617 0.000000 14 C 2.686385 2.686385 3.408883 0.000000 15 H 3.679989 3.679989 4.232218 1.090194 0.000000 16 H 3.028690 2.445601 3.679989 1.090194 1.786617 17 H 2.445601 3.028690 3.679989 1.090194 1.786617 16 17 16 H 0.000000 17 H 1.786617 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.871471 0.871471 0.871471 3 1 0 1.496315 1.496315 0.232986 4 1 0 0.232986 1.496315 1.496315 5 1 0 1.496315 0.232986 1.496315 6 6 0 -0.871471 -0.871471 0.871471 7 1 0 -1.496315 -0.232986 1.496315 8 1 0 -1.496315 -1.496315 0.232986 9 1 0 -0.232986 -1.496315 1.496315 10 6 0 -0.871471 0.871471 -0.871471 11 1 0 -0.232986 1.496315 -1.496315 12 1 0 -1.496315 0.232986 -1.496315 13 1 0 -1.496315 1.496315 -0.232986 14 6 0 0.871471 -0.871471 -0.871471 15 1 0 1.496315 -1.496315 -0.232986 16 1 0 0.232986 -1.496315 -1.496315 17 1 0 1.496315 -0.232986 -1.496315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174571 4.6174571 4.6174571 Standard basis: 6-31G(d,p) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0895827917 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+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= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) Beta Orbitals: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -214.181326531 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=52709255. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 3.99D-14 8.33D-09 XBig12= 5.14D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.99D-14 8.33D-09 XBig12= 3.54D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 3.99D-14 8.33D-09 XBig12= 5.19D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 3.99D-14 8.33D-09 XBig12= 5.85D-04 4.18D-03. 12 vectors produced by pass 4 Test12= 3.99D-14 8.33D-09 XBig12= 4.27D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 3.99D-14 8.33D-09 XBig12= 1.55D-08 2.60D-05. 11 vectors produced by pass 6 Test12= 3.99D-14 8.33D-09 XBig12= 4.22D-11 1.09D-06. 3 vectors produced by pass 7 Test12= 3.99D-14 8.33D-09 XBig12= 1.28D-13 4.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.73D-15 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) Beta Orbitals: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64879 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19645 -0.92555 -0.92555 -0.92555 -0.80745 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13307 -0.06863 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02632 -0.02632 -0.02632 -0.01163 -0.01163 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29161 0.29161 0.29161 0.29675 Alpha virt. eigenvalues -- 0.29675 0.37127 0.44838 0.44838 0.44838 Alpha virt. eigenvalues -- 0.54821 0.54821 0.54821 0.62477 0.62477 Alpha virt. eigenvalues -- 0.62477 0.67852 0.67852 0.67852 0.67959 Alpha virt. eigenvalues -- 0.72994 0.73112 0.73112 0.73112 0.73823 Alpha virt. eigenvalues -- 0.73823 0.77914 0.77914 0.77914 1.03588 Alpha virt. eigenvalues -- 1.03588 1.27497 1.27497 1.27497 1.30288 Alpha virt. eigenvalues -- 1.30288 1.30288 1.58814 1.61881 1.61881 Alpha virt. eigenvalues -- 1.61881 1.63906 1.63906 1.69274 1.69274 Alpha virt. eigenvalues -- 1.69274 1.82221 1.82221 1.82221 1.83657 Alpha virt. eigenvalues -- 1.86846 1.86846 1.86846 1.90599 1.91312 Alpha virt. eigenvalues -- 1.91312 1.91312 1.92354 1.92354 2.10495 Alpha virt. eigenvalues -- 2.10495 2.10495 2.21824 2.21824 2.21824 Alpha virt. eigenvalues -- 2.40723 2.40723 2.44139 2.44139 2.44139 Alpha virt. eigenvalues -- 2.47224 2.47829 2.47829 2.47829 2.66401 Alpha virt. eigenvalues -- 2.66401 2.66401 2.71262 2.71262 2.75268 Alpha virt. eigenvalues -- 2.75268 2.75268 2.95977 3.03755 3.03755 Alpha virt. eigenvalues -- 3.03755 3.20517 3.20517 3.20517 3.23321 Alpha virt. eigenvalues -- 3.23321 3.23321 3.32440 3.32440 3.96311 Alpha virt. eigenvalues -- 4.31129 4.33170 4.33170 4.33170 Beta occ. eigenvalues -- -14.64879 -10.41437 -10.41437 -10.41437 -10.41435 Beta occ. eigenvalues -- -1.19645 -0.92555 -0.92555 -0.92555 -0.80745 Beta occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 Beta occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -0.57934 -0.57934 Beta occ. eigenvalues -- -0.57934 Beta virt. eigenvalues -- -0.13307 -0.06863 -0.06663 -0.06663 -0.06663 Beta virt. eigenvalues -- -0.02632 -0.02632 -0.02632 -0.01163 -0.01163 Beta virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03887 0.03887 Beta virt. eigenvalues -- 0.03887 0.29161 0.29161 0.29161 0.29675 Beta virt. eigenvalues -- 0.29675 0.37127 0.44838 0.44838 0.44838 Beta virt. eigenvalues -- 0.54821 0.54821 0.54821 0.62477 0.62477 Beta virt. eigenvalues -- 0.62477 0.67852 0.67852 0.67852 0.67959 Beta virt. eigenvalues -- 0.72994 0.73112 0.73112 0.73112 0.73823 Beta virt. eigenvalues -- 0.73823 0.77914 0.77914 0.77914 1.03588 Beta virt. eigenvalues -- 1.03588 1.27497 1.27497 1.27497 1.30288 Beta virt. eigenvalues -- 1.30288 1.30288 1.58814 1.61881 1.61881 Beta virt. eigenvalues -- 1.61881 1.63906 1.63906 1.69274 1.69274 Beta virt. eigenvalues -- 1.69274 1.82221 1.82221 1.82221 1.83657 Beta virt. eigenvalues -- 1.86846 1.86846 1.86846 1.90599 1.91312 Beta virt. eigenvalues -- 1.91312 1.91312 1.92354 1.92354 2.10495 Beta virt. eigenvalues -- 2.10495 2.10495 2.21824 2.21824 2.21824 Beta virt. eigenvalues -- 2.40723 2.40723 2.44139 2.44139 2.44139 Beta virt. eigenvalues -- 2.47224 2.47829 2.47829 2.47829 2.66401 Beta virt. eigenvalues -- 2.66401 2.66401 2.71262 2.71262 2.75268 Beta virt. eigenvalues -- 2.75268 2.75268 2.95977 3.03755 3.03755 Beta virt. eigenvalues -- 3.03755 3.20517 3.20517 3.20517 3.23321 Beta virt. eigenvalues -- 3.23321 3.23321 3.32440 3.32440 3.96311 Beta virt. eigenvalues -- 4.31129 4.33170 4.33170 4.33170 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64879 -10.41437 -10.41437 -10.41437 -10.41435 1 1 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 2 2S 0.03465 0.00000 0.00000 0.00000 0.00050 3 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 4 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 5 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 6 3S 0.00362 0.00000 0.00000 0.00000 0.00109 7 3PX 0.00000 0.00000 0.00000 0.00068 0.00000 8 3PY 0.00000 0.00000 0.00068 0.00000 0.00000 9 3PZ 0.00000 0.00068 0.00000 0.00000 0.00000 10 4XX -0.00835 0.00000 0.00000 0.00000 -0.00024 11 4YY -0.00835 0.00000 0.00000 0.00000 -0.00024 12 4ZZ -0.00835 0.00000 0.00000 0.00000 -0.00024 13 4XY 0.00000 -0.00034 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00034 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00034 0.00000 16 2 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 17 2S -0.00003 0.02514 0.02514 0.02514 0.02434 18 2PX -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 19 2PY -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 20 2PZ -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 21 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 22 3PX 0.00004 0.00002 0.00002 0.00160 -0.00018 23 3PY 0.00004 0.00002 0.00160 0.00002 -0.00018 24 3PZ 0.00004 0.00160 0.00002 0.00002 -0.00018 25 4XX 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 26 4YY 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 27 4ZZ 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 28 4XY 0.00010 0.00003 -0.00008 -0.00008 0.00001 29 4XZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 30 4YZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 31 3 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 32 2S -0.00004 0.00196 0.00096 0.00096 0.00108 33 3PX 0.00004 0.00002 0.00009 -0.00002 0.00004 34 3PY 0.00004 0.00002 -0.00002 0.00009 0.00004 35 3PZ 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 36 4 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 37 2S -0.00004 0.00096 0.00096 0.00196 0.00108 38 3PX 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 39 3PY 0.00004 0.00009 -0.00002 0.00002 0.00004 40 3PZ 0.00004 -0.00002 0.00009 0.00002 0.00004 41 5 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 42 2S -0.00004 0.00096 0.00196 0.00096 0.00108 43 3PX 0.00004 0.00009 0.00002 -0.00002 0.00004 44 3PY 0.00002 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0.00008 -0.00011 -0.00008 0.00003 65 3PZ 0.00004 -0.00002 -0.00002 -0.00009 0.00004 66 8 H 1S -0.00002 0.00014 0.00006 0.00006 -0.00015 67 2S -0.00004 0.00196 -0.00096 -0.00096 0.00108 68 3PX -0.00004 -0.00002 0.00009 -0.00002 -0.00004 69 3PY -0.00004 -0.00002 -0.00002 0.00009 -0.00004 70 3PZ 0.00002 -0.00011 0.00008 0.00008 -0.00003 71 9 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 72 2S -0.00004 0.00096 -0.00096 -0.00196 0.00108 73 3PX -0.00002 0.00008 -0.00008 -0.00011 0.00003 74 3PY -0.00004 -0.00009 -0.00002 0.00002 -0.00004 75 3PZ 0.00004 -0.00002 -0.00009 -0.00002 0.00004 76 10 C 1S 0.00000 -0.49653 0.49653 -0.49653 0.49637 77 2S -0.00003 -0.02514 0.02514 -0.02514 0.02434 78 2PX 0.00016 -0.00021 0.00021 -0.00037 0.00021 79 2PY -0.00016 0.00021 -0.00037 0.00021 -0.00021 80 2PZ 0.00016 -0.00037 0.00021 -0.00021 0.00021 81 3S -0.00017 0.00866 -0.00866 0.00866 -0.00552 82 3PX -0.00004 0.00002 -0.00002 0.00160 0.00018 83 3PY 0.00004 -0.00002 0.00160 -0.00002 -0.00018 84 3PZ 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0.00923 0.00267 0.00400 0.00400 39 3PY -0.00108 0.00157 0.00339 0.00446 -0.00072 40 3PZ 0.00271 0.00157 0.00339 -0.00072 0.00446 41 5 H 1S 0.08628 -0.01285 0.00755 0.04565 -0.03091 42 2S 0.06958 -0.35533 0.34964 0.66429 -0.30182 43 3PX -0.00305 0.00157 0.00339 0.00389 -0.00072 44 3PY -0.00215 0.00923 0.00267 0.00034 0.00400 45 3PZ -0.00305 0.00157 0.00339 0.00389 0.00446 46 6 C 1S 0.00967 -0.03758 0.07781 -0.03510 0.03510 47 2S -0.02293 0.06595 -0.10853 0.06643 -0.06643 48 2PX -0.02221 -0.10162 -0.07261 0.01295 -0.01295 49 2PY -0.22374 -0.10162 -0.07261 0.22631 -0.01295 50 2PZ 0.02221 0.10162 0.07261 -0.01295 0.22631 51 3S -0.03604 0.52341 -1.10019 0.33796 -0.33796 52 3PX -0.00128 -0.27880 -0.20158 -0.00013 0.00013 53 3PY -0.09436 -0.27880 -0.20158 0.56413 0.00013 54 3PZ 0.00128 0.27880 0.20158 0.00013 0.56413 55 4XX -0.00132 -0.00531 0.00502 -0.00600 0.00600 56 4YY 0.00371 -0.00531 0.00502 0.00301 0.00600 57 4ZZ -0.00132 -0.00531 0.00502 -0.00600 -0.00301 58 4XY -0.00071 0.00798 0.00876 0.00095 0.01308 59 4XZ 0.01750 -0.00798 -0.00876 0.01308 0.00095 60 4YZ 0.00071 -0.00798 -0.00876 -0.00095 0.00095 61 7 H 1S -0.08628 -0.01285 0.00755 -0.04565 -0.03091 62 2S -0.06958 -0.35533 0.34964 -0.66429 -0.30182 63 3PX -0.00305 -0.00157 -0.00339 0.00389 0.00072 64 3PY -0.00215 -0.00923 -0.00267 0.00034 -0.00400 65 3PZ 0.00305 0.00157 0.00339 -0.00389 0.00446 66 8 H 1S 0.08419 -0.01285 0.00755 0.03091 0.04565 67 2S 0.08310 -0.35533 0.34964 0.30182 0.66429 68 3PX 0.00271 -0.00157 -0.00339 -0.00072 -0.00389 69 3PY -0.00108 -0.00157 -0.00339 0.00446 -0.00389 70 3PZ 0.00159 0.00923 0.00267 -0.00400 0.00034 71 9 H 1S 0.08419 -0.01285 0.00755 0.03091 -0.03091 72 2S 0.08310 -0.35533 0.34964 0.30182 -0.30182 73 3PX -0.00159 -0.00923 -0.00267 0.00400 -0.00400 74 3PY -0.00108 -0.00157 -0.00339 0.00446 0.00072 75 3PZ -0.00271 0.00157 0.00339 0.00072 0.00446 76 10 C 1S -0.00967 -0.03758 0.07781 0.03510 -0.03510 77 2S 0.02293 0.06595 -0.10853 -0.06643 0.06643 78 2PX 0.02221 -0.10162 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-0.00389 -0.00072 99 3PY -0.00215 0.00923 0.00267 0.00034 -0.00400 100 3PZ 0.00305 -0.00157 -0.00339 -0.00389 0.00446 101 13 H 1S -0.08419 -0.01285 0.00755 -0.03091 -0.04565 102 2S -0.08310 -0.35533 0.34964 -0.30182 -0.66429 103 3PX -0.00271 -0.00157 -0.00339 0.00072 0.00389 104 3PY -0.00108 0.00157 0.00339 0.00446 -0.00389 105 3PZ 0.00159 -0.00923 -0.00267 -0.00400 0.00034 106 14 C 1S 0.00967 -0.03758 0.07781 -0.03510 -0.03510 107 2S -0.02293 0.06595 -0.10853 0.06643 0.06643 108 2PX 0.02221 0.10162 0.07261 -0.01295 -0.01295 109 2PY -0.22374 -0.10162 -0.07261 0.22631 0.01295 110 2PZ -0.02221 -0.10162 -0.07261 0.01295 0.22631 111 3S -0.03604 0.52341 -1.10019 0.33796 0.33796 112 3PX 0.00128 0.27880 0.20158 0.00013 0.00013 113 3PY -0.09436 -0.27880 -0.20158 0.56413 -0.00013 114 3PZ -0.00128 -0.27880 -0.20158 -0.00013 0.56413 115 4XX -0.00132 -0.00531 0.00502 -0.00600 -0.00600 116 4YY 0.00371 -0.00531 0.00502 0.00301 -0.00600 117 4ZZ -0.00132 -0.00531 0.00502 -0.00600 0.00301 118 4XY 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1.24188 1.24188 1.24188 0.00000 22 3PX 0.56413 -0.24091 0.14786 -0.24091 -0.27125 23 3PY -0.00013 0.14786 -0.24091 -0.24091 -0.23648 24 3PZ -0.00013 -0.24091 -0.24091 0.14786 0.50773 25 4XX -0.00301 -0.01085 0.00694 -0.01085 0.00344 26 4YY 0.00600 0.00694 -0.01085 -0.01085 0.00300 27 4ZZ 0.00600 -0.01085 -0.01085 0.00694 -0.00644 28 4XY -0.00095 -0.00219 -0.00219 -0.00689 0.02476 29 4XZ -0.00095 -0.00689 -0.00219 -0.00219 -0.01153 30 4YZ 0.01308 -0.00219 -0.00689 -0.00219 -0.01323 31 3 H 1S -0.03091 0.00105 0.00105 -0.03713 0.11671 32 2S -0.30182 -0.60442 -0.60442 -0.11331 0.85142 33 3PX 0.00446 -0.00400 0.00047 -0.00434 0.00455 34 3PY -0.00072 0.00047 -0.00400 -0.00434 0.00491 35 3PZ 0.00400 0.00336 0.00336 -0.00702 0.00187 36 4 H 1S 0.04565 0.00105 -0.03713 0.00105 -0.06235 37 2S 0.66429 -0.60442 -0.11331 -0.60442 -0.45486 38 3PX 0.00034 0.00336 -0.00702 0.00336 -0.00100 39 3PY 0.00389 0.00047 -0.00434 -0.00400 -0.00632 40 3PZ 0.00389 -0.00400 -0.00434 0.00047 0.00126 41 5 H 1S 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0.10781 -0.24463 0.17856 -0.08747 41 5 H 1S -0.03243 -0.01968 0.04158 -0.06200 -0.10594 42 2S 0.31589 0.11787 -0.24902 0.10725 -0.30667 43 3PX -0.20771 0.15795 0.21568 0.22218 0.17856 44 3PY -0.22239 -0.00809 0.01708 0.08940 0.23128 45 3PZ -0.09614 -0.26694 0.01457 -0.08747 0.17856 46 6 C 1S 0.00000 0.00000 0.00000 0.03643 0.03643 47 2S 0.00000 0.00000 0.00000 0.36452 0.36452 48 2PX 0.00000 0.10271 -0.00839 -0.01294 -0.04681 49 2PY -0.02474 -0.04409 0.09314 -0.04681 -0.01294 50 2PZ -0.02474 0.05862 0.08475 0.04681 0.04681 51 3S 0.00000 0.00000 0.00000 -1.11407 -1.11407 52 3PX 0.00000 0.22391 -0.01829 -0.78766 -0.18060 53 3PY 0.36646 -0.09611 0.20305 -0.18060 -0.78766 54 3PZ 0.36646 0.12779 0.18476 0.18060 0.18060 55 4XX 0.00000 -0.00210 0.00017 -0.07443 -0.02587 56 4YY 0.20751 0.00090 -0.00190 -0.02587 -0.07443 57 4ZZ -0.20751 0.00120 0.00173 -0.02587 -0.02587 58 4XY 0.14450 0.11402 0.16485 -0.11792 -0.11792 59 4XZ 0.14450 -0.08575 0.18117 0.11792 -0.10545 60 4YZ 0.00000 0.19977 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0.15123 -0.06848 44 3PY 0.08940 -0.26789 0.20710 0.22009 0.22009 45 3PZ 0.22218 -0.11394 0.09134 -0.06848 0.15123 46 6 C 1S -0.03643 -0.01236 -0.02500 0.02500 -0.02500 47 2S -0.36452 0.01414 0.08704 -0.08704 0.08704 48 2PX 0.04681 -0.01471 0.06455 -0.06455 0.00600 49 2PY 0.04681 -0.01471 0.00600 -0.06455 0.06455 50 2PZ -0.01294 0.01471 -0.06455 0.00600 -0.06455 51 3S 1.11407 0.13520 0.52916 -0.52916 0.52916 52 3PX 0.18060 -0.17037 -0.01721 0.01721 -0.00821 53 3PY 0.18060 -0.17037 -0.00821 0.01721 -0.01721 54 3PZ -0.78766 0.17037 0.01721 -0.00821 0.01721 55 4XX 0.02587 -0.01471 0.08172 -0.08172 -0.18734 56 4YY 0.02587 -0.01471 -0.18734 -0.08172 0.08172 57 4ZZ 0.07443 -0.01471 0.08172 0.18734 0.08172 58 4XY -0.10545 0.16345 0.23942 -0.13841 0.23942 59 4XZ -0.11792 -0.16345 -0.13841 0.23942 -0.23942 60 4YZ -0.11792 -0.16345 -0.23942 0.23942 -0.13841 61 7 H 1S -0.06200 0.02089 0.03162 0.01538 -0.01538 62 2S 0.10725 -0.08892 -0.14879 0.09124 -0.09124 63 3PX 0.08747 0.11394 0.09134 -0.15123 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0.01721 0.01721 84 3PZ -0.78766 -0.17037 0.01721 -0.00821 -0.01721 85 4XX -0.02587 -0.01471 -0.08172 0.08172 -0.18734 86 4YY -0.02587 -0.01471 0.18734 0.08172 0.08172 87 4ZZ -0.07443 -0.01471 -0.08172 -0.18734 0.08172 88 4XY -0.10545 -0.16345 0.23942 -0.13841 -0.23942 89 4XZ -0.11792 0.16345 -0.13841 0.23942 0.23942 90 4YZ 0.11792 -0.16345 0.23942 -0.23942 -0.13841 91 11 H 1S 0.06200 0.02089 0.01538 -0.01538 0.03162 92 2S -0.10725 -0.08892 0.09124 -0.09124 -0.14879 93 3PX 0.08940 0.26789 -0.22009 0.22009 0.20710 94 3PY 0.08747 -0.11394 -0.06848 -0.15123 -0.09134 95 3PZ 0.22218 0.11394 -0.15123 -0.06848 0.09134 96 12 H 1S 0.06200 0.02089 -0.03162 -0.01538 -0.01538 97 2S -0.10725 -0.08892 0.14879 -0.09124 -0.09124 98 3PX -0.08747 0.11394 -0.09134 0.15123 -0.06848 99 3PY -0.08940 -0.26789 0.20710 -0.22009 -0.22009 100 3PZ 0.22218 0.11394 -0.09134 -0.06848 0.15123 101 13 H 1S 0.10594 0.02089 0.01538 0.03162 -0.01538 102 2S 0.30667 -0.08892 0.09124 -0.14879 -0.09124 103 3PX 0.17856 0.11394 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0.26105 0.22485 19 2PY 0.10545 -0.40998 0.10545 0.06420 -0.33850 20 2PZ -0.40998 0.10545 0.10545 -0.32525 0.11365 21 3S 0.30680 0.30680 0.30680 0.00000 0.00000 22 3PX 0.00255 0.00255 -0.33719 0.20531 0.17684 23 3PY 0.00255 -0.33719 0.00255 0.05049 -0.26623 24 3PZ -0.33719 0.00255 0.00255 -0.25581 0.08939 25 4XX -0.06853 -0.06853 -0.04297 0.03018 0.02600 26 4YY -0.06853 -0.04297 -0.06853 0.00742 -0.03914 27 4ZZ -0.04297 -0.06853 -0.06853 -0.03761 0.01314 28 4XY 0.55097 -0.14474 -0.14474 0.49042 -0.17136 29 4XZ -0.14474 0.55097 -0.14474 -0.09680 0.51039 30 4YZ -0.14474 -0.14474 0.55097 -0.39361 -0.33903 31 3 H 1S -0.36247 0.22529 0.22529 -0.36899 0.12893 32 2S -0.22201 0.14620 0.14620 -0.31695 0.11075 33 3PX 0.27538 -0.20938 -0.22317 0.30004 -0.11200 34 3PY 0.27538 -0.22317 -0.20938 0.30450 -0.09924 35 3PZ -0.26635 0.19122 0.19122 -0.32619 0.11398 36 4 H 1S 0.22529 0.22529 -0.36247 0.29615 0.25509 37 2S 0.14620 0.14620 -0.22201 0.25439 0.21911 38 3PX 0.19122 0.19122 -0.26635 0.26180 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-0.31332 99 3PY -0.19122 -0.26635 -0.19122 0.06439 -0.33948 100 3PZ -0.22317 -0.27538 -0.20938 0.05303 -0.31584 101 13 H 1S 0.36247 0.22529 -0.22529 -0.36899 0.12893 102 2S 0.22201 0.14620 -0.14620 -0.31695 0.11075 103 3PX 0.27538 0.20938 -0.22317 -0.30004 0.11200 104 3PY -0.27538 -0.22317 0.20938 0.30450 -0.09924 105 3PZ -0.26635 -0.19122 0.19122 0.32619 -0.11398 106 14 C 1S 0.01842 0.01842 -0.01842 0.00000 0.00000 107 2S 0.00386 0.00386 -0.00386 0.00000 0.00000 108 2PX -0.10545 -0.10545 -0.40998 0.26105 0.22485 109 2PY 0.10545 -0.40998 -0.10545 -0.06420 0.33850 110 2PZ -0.40998 0.10545 -0.10545 0.32525 -0.11365 111 3S -0.30680 -0.30680 0.30680 0.00000 0.00000 112 3PX -0.00255 -0.00255 -0.33719 0.20531 0.17684 113 3PY 0.00255 -0.33719 -0.00255 -0.05049 0.26623 114 3PZ -0.33719 0.00255 -0.00255 0.25581 -0.08939 115 4XX 0.06853 0.06853 -0.04297 0.03018 0.02600 116 4YY 0.06853 0.04297 -0.06853 0.00742 -0.03914 117 4ZZ 0.04297 0.06853 -0.06853 -0.03761 0.01314 118 4XY 0.55097 -0.14474 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0.00000 90 4YZ 0.01189 0.00594 0.00594 0.00000 91 11 H 1S 0.52575 0.26288 0.26288 0.00000 92 2S 0.28074 0.14037 0.14037 0.00000 93 3PX 0.00345 0.00173 0.00173 0.00000 94 3PY 0.00420 0.00210 0.00210 0.00000 95 3PZ 0.00420 0.00210 0.00210 0.00000 96 12 H 1S 0.52575 0.26288 0.26288 0.00000 97 2S 0.28074 0.14037 0.14037 0.00000 98 3PX 0.00420 0.00210 0.00210 0.00000 99 3PY 0.00345 0.00173 0.00173 0.00000 100 3PZ 0.00420 0.00210 0.00210 0.00000 101 13 H 1S 0.52575 0.26288 0.26288 0.00000 102 2S 0.28074 0.14037 0.14037 0.00000 103 3PX 0.00420 0.00210 0.00210 0.00000 104 3PY 0.00420 0.00210 0.00210 0.00000 105 3PZ 0.00345 0.00173 0.00173 0.00000 106 14 C 1S 1.99207 0.99604 0.99604 0.00000 107 2S 0.69483 0.34741 0.34741 0.00000 108 2PX 0.69693 0.34847 0.34847 0.00000 109 2PY 0.69693 0.34847 0.34847 0.00000 110 2PZ 0.69693 0.34847 0.34847 0.00000 111 3S 0.60780 0.30390 0.30390 0.00000 112 3PX 0.27018 0.13509 0.13509 0.00000 113 3PY 0.27018 0.13509 0.13509 0.00000 114 3PZ 0.27018 0.13509 0.13509 0.00000 115 4XX -0.01203 -0.00601 -0.00601 0.00000 116 4YY -0.01203 -0.00601 -0.00601 0.00000 117 4ZZ -0.01203 -0.00601 -0.00601 0.00000 118 4XY 0.01189 0.00594 0.00594 0.00000 119 4XZ 0.01189 0.00594 0.00594 0.00000 120 4YZ 0.01189 0.00594 0.00594 0.00000 121 15 H 1S 0.52575 0.26288 0.26288 0.00000 122 2S 0.28074 0.14037 0.14037 0.00000 123 3PX 0.00420 0.00210 0.00210 0.00000 124 3PY 0.00420 0.00210 0.00210 0.00000 125 3PZ 0.00345 0.00173 0.00173 0.00000 126 16 H 1S 0.52575 0.26288 0.26288 0.00000 127 2S 0.28074 0.14037 0.14037 0.00000 128 3PX 0.00345 0.00173 0.00173 0.00000 129 3PY 0.00420 0.00210 0.00210 0.00000 130 3PZ 0.00420 0.00210 0.00210 0.00000 131 17 H 1S 0.52575 0.26288 0.26288 0.00000 132 2S 0.28074 0.14037 0.14037 0.00000 133 3PX 0.00420 0.00210 0.00210 0.00000 134 3PY 0.00345 0.00173 0.00173 0.00000 135 3PZ 0.00420 0.00210 0.00210 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780803 0.240646 -0.028840 -0.028840 -0.028840 0.240646 2 C 0.240646 4.928677 0.390115 0.390115 0.390115 -0.045901 3 H -0.028840 0.390115 0.499876 -0.023033 -0.023033 0.003863 4 H -0.028840 0.390115 -0.023033 0.499876 -0.023033 -0.002990 5 H -0.028840 0.390115 -0.023033 -0.023033 0.499876 -0.002990 6 C 0.240646 -0.045901 0.003863 -0.002990 -0.002990 4.928677 7 H -0.028840 -0.002990 0.000011 0.003157 -0.000389 0.390115 8 H -0.028840 0.003863 -0.000192 0.000011 0.000011 0.390115 9 H -0.028840 -0.002990 0.000011 -0.000389 0.003157 0.390115 10 C 0.240646 -0.045901 -0.002990 -0.002990 0.003863 -0.045901 11 H -0.028840 -0.002990 0.003157 -0.000389 0.000011 0.003863 12 H -0.028840 0.003863 0.000011 0.000011 -0.000192 -0.002990 13 H -0.028840 -0.002990 -0.000389 0.003157 0.000011 -0.002990 14 C 0.240646 -0.045901 -0.002990 0.003863 -0.002990 -0.045901 15 H -0.028840 -0.002990 -0.000389 0.000011 0.003157 -0.002990 16 H -0.028840 0.003863 0.000011 -0.000192 0.000011 -0.002990 17 H -0.028840 -0.002990 0.003157 0.000011 -0.000389 0.003863 7 8 9 10 11 12 1 N -0.028840 -0.028840 -0.028840 0.240646 -0.028840 -0.028840 2 C -0.002990 0.003863 -0.002990 -0.045901 -0.002990 0.003863 3 H 0.000011 -0.000192 0.000011 -0.002990 0.003157 0.000011 4 H 0.003157 0.000011 -0.000389 -0.002990 -0.000389 0.000011 5 H -0.000389 0.000011 0.003157 0.003863 0.000011 -0.000192 6 C 0.390115 0.390115 0.390115 -0.045901 0.003863 -0.002990 7 H 0.499876 -0.023033 -0.023033 -0.002990 0.000011 -0.000389 8 H -0.023033 0.499876 -0.023033 -0.002990 0.000011 0.003157 9 H -0.023033 -0.023033 0.499876 0.003863 -0.000192 0.000011 10 C -0.002990 -0.002990 0.003863 4.928677 0.390115 0.390115 11 H 0.000011 0.000011 -0.000192 0.390115 0.499876 -0.023033 12 H -0.000389 0.003157 0.000011 0.390115 -0.023033 0.499876 13 H 0.003157 -0.000389 0.000011 0.390115 -0.023033 -0.023033 14 C 0.003863 -0.002990 -0.002990 -0.045901 -0.002990 -0.002990 15 H 0.000011 -0.000389 0.003157 0.003863 0.000011 0.000011 16 H 0.000011 0.003157 -0.000389 -0.002990 -0.000389 0.003157 17 H -0.000192 0.000011 0.000011 -0.002990 0.003157 -0.000389 13 14 15 16 17 1 N -0.028840 0.240646 -0.028840 -0.028840 -0.028840 2 C -0.002990 -0.045901 -0.002990 0.003863 -0.002990 3 H -0.000389 -0.002990 -0.000389 0.000011 0.003157 4 H 0.003157 0.003863 0.000011 -0.000192 0.000011 5 H 0.000011 -0.002990 0.003157 0.000011 -0.000389 6 C -0.002990 -0.045901 -0.002990 -0.002990 0.003863 7 H 0.003157 0.003863 0.000011 0.000011 -0.000192 8 H -0.000389 -0.002990 -0.000389 0.003157 0.000011 9 H 0.000011 -0.002990 0.003157 -0.000389 0.000011 10 C 0.390115 -0.045901 0.003863 -0.002990 -0.002990 11 H -0.023033 -0.002990 0.000011 -0.000389 0.003157 12 H -0.023033 -0.002990 0.000011 0.003157 -0.000389 13 H 0.499876 0.003863 -0.000192 0.000011 0.000011 14 C 0.003863 4.928677 0.390115 0.390115 0.390115 15 H -0.000192 0.390115 0.499876 -0.023033 -0.023033 16 H 0.000011 0.390115 -0.023033 0.499876 -0.023033 17 H 0.000011 0.390115 -0.023033 -0.023033 0.499876 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 N -0.397310 0.000000 2 C -0.195614 0.000000 3 H 0.181647 0.000000 4 H 0.181647 0.000000 5 H 0.181647 0.000000 6 C -0.195614 0.000000 7 H 0.181647 0.000000 8 H 0.181647 0.000000 9 H 0.181647 0.000000 10 C -0.195614 0.000000 11 H 0.181647 0.000000 12 H 0.181647 0.000000 13 H 0.181647 0.000000 14 C -0.195614 0.000000 15 H 0.181647 0.000000 16 H 0.181647 0.000000 17 H 0.181647 0.000000 Sum of Mulliken charges = 1.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.397310 0.000000 2 C 0.349328 0.000000 6 C 0.349328 0.000000 10 C 0.349328 0.000000 14 C 0.349328 0.000000 APT charges: 1 1 N -0.361670 2 C 0.190560 3 H 0.049953 4 H 0.049953 5 H 0.049953 6 C 0.190560 7 H 0.049953 8 H 0.049953 9 H 0.049953 10 C 0.190560 11 H 0.049953 12 H 0.049953 13 H 0.049953 14 C 0.190560 15 H 0.049953 16 H 0.049953 17 H 0.049953 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.361670 2 C 0.340418 6 C 0.340418 10 C 0.340418 14 C 0.340418 Electronic spatial extent (au): = 447.1174 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8380 YY= -25.8380 ZZ= -25.8380 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.9840 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0934 YYYY= -181.0934 ZZZZ= -181.0934 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9835 XXZZ= -53.9835 YYZZ= -53.9835 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130895827917D+02 E-N=-9.116390475651D+02 KE= 2.120112651223D+02 Symmetry A KE= 8.621742894094D+01 Symmetry B1 KE= 4.193127872712D+01 Symmetry B2 KE= 4.193127872712D+01 Symmetry B3 KE= 4.193127872712D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648793 21.960533 2 (T2)--O -10.414368 15.884882 3 (T2)--O -10.414368 15.884882 4 (T2)--O -10.414368 15.884882 5 (A1)--O -10.414349 15.880952 6 (A1)--O -1.196454 1.779399 7 (T2)--O -0.925555 1.425066 8 (T2)--O -0.925555 1.425066 9 (T2)--O -0.925555 1.425066 10 (A1)--O -0.807447 1.477501 11 (T2)--O -0.698960 1.209719 12 (T2)--O -0.698960 1.209719 13 (T2)--O -0.698960 1.209719 14 (E)--O -0.622474 1.005165 15 (E)--O -0.622474 1.005165 16 (T1)--O -0.580344 1.123497 17 (T1)--O -0.580344 1.123497 18 (T1)--O -0.580344 1.123497 19 (T2)--O -0.579338 1.322475 20 (T2)--O -0.579338 1.322475 21 (T2)--O -0.579338 1.322475 22 (A1)--V -0.133069 1.097681 23 (A1)--V -0.068626 1.893937 24 (T2)--V -0.066632 1.236872 25 (T2)--V -0.066632 1.236872 26 (T2)--V -0.066632 1.236872 27 (T2)--V -0.026323 1.422988 28 (T2)--V -0.026323 1.422988 29 (T2)--V -0.026323 1.422988 30 (E)--V -0.011631 0.925528 31 (E)--V -0.011631 0.925528 32 (T2)--V -0.004284 1.250753 33 (T2)--V -0.004284 1.250753 34 (T2)--V -0.004284 1.250753 35 (T1)--V 0.038865 1.082454 36 (T1)--V 0.038865 1.082454 37 (T1)--V 0.038865 1.082454 38 (T2)--V 0.291614 1.860745 39 (T2)--V 0.291614 1.860745 40 (T2)--V 0.291614 1.860745 41 (E)--V 0.296751 1.612328 42 (E)--V 0.296751 1.612328 43 (A1)--V 0.371269 2.562275 44 (T2)--V 0.448380 1.799495 45 (T2)--V 0.448380 1.799495 46 (T2)--V 0.448380 1.799495 47 (T2)--V 0.548208 2.690460 48 (T2)--V 0.548208 2.690460 49 (T2)--V 0.548208 2.690460 50 (T1)--V 0.624773 2.184524 51 (T1)--V 0.624773 2.184524 52 (T1)--V 0.624773 2.184524 53 (T1)--V 0.678521 2.038971 54 (T1)--V 0.678521 2.038971 55 (T1)--V 0.678521 2.038971 56 (A1)--V 0.679590 2.464839 57 (A1)--V 0.729943 2.008758 58 (T2)--V 0.731122 2.542644 59 (T2)--V 0.731122 2.542644 60 (T2)--V 0.731122 2.542644 61 (E)--V 0.738225 2.409620 62 (E)--V 0.738225 2.409620 63 (T2)--V 0.779138 2.514919 64 (T2)--V 0.779138 2.514919 65 (T2)--V 0.779138 2.514919 66 (E)--V 1.035884 2.366827 67 (E)--V 1.035884 2.366827 68 (T2)--V 1.274973 2.475887 69 (T2)--V 1.274973 2.475887 70 (T2)--V 1.274973 2.475887 71 (T1)--V 1.302879 2.559950 72 (T1)--V 1.302879 2.559950 73 (T1)--V 1.302879 2.559950 74 (A1)--V 1.588139 3.270483 75 (T2)--V 1.618808 3.118523 76 (T2)--V 1.618808 3.118523 77 (T2)--V 1.618808 3.118523 78 (E)--V 1.639059 2.948526 79 (E)--V 1.639059 2.948526 80 (T2)--V 1.692740 3.372407 81 (T2)--V 1.692740 3.372407 82 (T2)--V 1.692740 3.372407 83 (T1)--V 1.822215 2.892524 84 (T1)--V 1.822215 2.892524 85 (T1)--V 1.822215 2.892524 86 (A2)--V 1.836567 2.834222 87 (T2)--V 1.868463 3.234712 88 (T2)--V 1.868463 3.234712 89 (T2)--V 1.868463 3.234712 90 (A1)--V 1.905992 3.698808 91 (T1)--V 1.913121 3.202324 92 (T1)--V 1.913121 3.202324 93 (T1)--V 1.913121 3.202324 94 (E)--V 1.923544 3.138734 95 (E)--V 1.923544 3.138734 96 (T2)--V 2.104946 3.465504 97 (T2)--V 2.104946 3.465504 98 (T2)--V 2.104946 3.465504 99 (T1)--V 2.218236 3.347382 100 (T1)--V 2.218236 3.347382 101 (T1)--V 2.218236 3.347382 102 (E)--V 2.407227 3.679633 103 (E)--V 2.407227 3.679633 104 (T2)--V 2.441388 3.627480 105 (T2)--V 2.441388 3.627480 106 (T2)--V 2.441388 3.627480 107 (A1)--V 2.472239 3.568536 108 (T2)--V 2.478290 3.769411 109 (T2)--V 2.478290 3.769411 110 (T2)--V 2.478290 3.769411 111 (T1)--V 2.664007 3.788365 112 (T1)--V 2.664007 3.788365 113 (T1)--V 2.664007 3.788365 114 (E)--V 2.712616 4.020576 115 (E)--V 2.712616 4.020576 116 (T2)--V 2.752683 4.201711 117 (T2)--V 2.752683 4.201711 118 (T2)--V 2.752683 4.201711 119 (A1)--V 2.959769 4.909359 120 (T2)--V 3.037554 4.951279 121 (T2)--V 3.037554 4.951279 122 (T2)--V 3.037554 4.951279 123 (T1)--V 3.205166 5.056479 124 (T1)--V 3.205166 5.056479 125 (T1)--V 3.205166 5.056479 126 (T2)--V 3.233206 5.098925 127 (T2)--V 3.233206 5.098925 128 (T2)--V 3.233206 5.098925 129 (E)--V 3.324403 5.146984 130 (E)--V 3.324403 5.146984 131 (A1)--V 3.963110 10.541128 132 (A1)--V 4.311290 10.095565 133 (T2)--V 4.331702 10.115438 134 (T2)--V 4.331702 10.115438 135 (T2)--V 4.331702 10.115438 Orbital energies and kinetic energies (beta): 1 2 1 (A1)--O -14.648793 21.960533 2 (T2)--O -10.414368 15.884882 3 (T2)--O -10.414368 15.884882 4 (T2)--O -10.414368 15.884882 5 (A1)--O -10.414349 15.880952 6 (A1)--O -1.196454 1.779399 7 (T2)--O -0.925555 1.425066 8 (T2)--O -0.925555 1.425066 9 (T2)--O -0.925555 1.425066 10 (A1)--O -0.807447 1.477501 11 (T2)--O -0.698960 1.209719 12 (T2)--O -0.698960 1.209719 13 (T2)--O -0.698960 1.209719 14 (E)--O -0.622474 1.005165 15 (E)--O -0.622474 1.005165 16 (T1)--O -0.580344 1.123497 17 (T1)--O -0.580344 1.123497 18 (T1)--O -0.580344 1.123497 19 (T2)--O -0.579338 1.322475 20 (T2)--O -0.579338 1.322475 21 (T2)--O -0.579338 1.322475 22 (A1)--V -0.133069 1.097681 23 (A1)--V -0.068626 1.893937 24 (T2)--V -0.066632 1.236872 25 (T2)--V -0.066632 1.236872 26 (T2)--V -0.066632 1.236872 27 (T2)--V -0.026323 1.422988 28 (T2)--V -0.026323 1.422988 29 (T2)--V -0.026323 1.422988 30 (E)--V -0.011631 0.925528 31 (E)--V -0.011631 0.925528 32 (T2)--V -0.004284 1.250753 33 (T2)--V -0.004284 1.250753 34 (T2)--V -0.004284 1.250753 35 (T1)--V 0.038865 1.082454 36 (T1)--V 0.038865 1.082454 37 (T1)--V 0.038865 1.082454 38 (T2)--V 0.291614 1.860745 39 (T2)--V 0.291614 1.860745 40 (T2)--V 0.291614 1.860745 41 (E)--V 0.296751 1.612328 42 (E)--V 0.296751 1.612328 43 (A1)--V 0.371269 2.562275 44 (T2)--V 0.448380 1.799495 45 (T2)--V 0.448380 1.799495 46 (T2)--V 0.448380 1.799495 47 (T2)--V 0.548208 2.690460 48 (T2)--V 0.548208 2.690460 49 (T2)--V 0.548208 2.690460 50 (T1)--V 0.624773 2.184524 51 (T1)--V 0.624773 2.184524 52 (T1)--V 0.624773 2.184524 53 (T1)--V 0.678521 2.038971 54 (T1)--V 0.678521 2.038971 55 (T1)--V 0.678521 2.038971 56 (A1)--V 0.679590 2.464839 57 (A1)--V 0.729943 2.008758 58 (T2)--V 0.731122 2.542644 59 (T2)--V 0.731122 2.542644 60 (T2)--V 0.731122 2.542644 61 (E)--V 0.738225 2.409620 62 (E)--V 0.738225 2.409620 63 (T2)--V 0.779138 2.514919 64 (T2)--V 0.779138 2.514919 65 (T2)--V 0.779138 2.514919 66 (E)--V 1.035884 2.366827 67 (E)--V 1.035884 2.366827 68 (T2)--V 1.274973 2.475887 69 (T2)--V 1.274973 2.475887 70 (T2)--V 1.274973 2.475887 71 (T1)--V 1.302879 2.559950 72 (T1)--V 1.302879 2.559950 73 (T1)--V 1.302879 2.559950 74 (A1)--V 1.588139 3.270483 75 (T2)--V 1.618808 3.118523 76 (T2)--V 1.618808 3.118523 77 (T2)--V 1.618808 3.118523 78 (E)--V 1.639059 2.948526 79 (E)--V 1.639059 2.948526 80 (T2)--V 1.692740 3.372407 81 (T2)--V 1.692740 3.372407 82 (T2)--V 1.692740 3.372407 83 (T1)--V 1.822215 2.892524 84 (T1)--V 1.822215 2.892524 85 (T1)--V 1.822215 2.892524 86 (A2)--V 1.836567 2.834222 87 (T2)--V 1.868463 3.234712 88 (T2)--V 1.868463 3.234712 89 (T2)--V 1.868463 3.234712 90 (A1)--V 1.905992 3.698808 91 (T1)--V 1.913121 3.202324 92 (T1)--V 1.913121 3.202324 93 (T1)--V 1.913121 3.202324 94 (E)--V 1.923544 3.138734 95 (E)--V 1.923544 3.138734 96 (T2)--V 2.104946 3.465504 97 (T2)--V 2.104946 3.465504 98 (T2)--V 2.104946 3.465504 99 (T1)--V 2.218236 3.347382 100 (T1)--V 2.218236 3.347382 101 (T1)--V 2.218236 3.347382 102 (E)--V 2.407227 3.679633 103 (E)--V 2.407227 3.679633 104 (T2)--V 2.441388 3.627480 105 (T2)--V 2.441388 3.627480 106 (T2)--V 2.441388 3.627480 107 (A1)--V 2.472239 3.568536 108 (T2)--V 2.478290 3.769411 109 (T2)--V 2.478290 3.769411 110 (T2)--V 2.478290 3.769411 111 (T1)--V 2.664007 3.788365 112 (T1)--V 2.664007 3.788365 113 (T1)--V 2.664007 3.788365 114 (E)--V 2.712616 4.020576 115 (E)--V 2.712616 4.020576 116 (T2)--V 2.752683 4.201711 117 (T2)--V 2.752683 4.201711 118 (T2)--V 2.752683 4.201711 119 (A1)--V 2.959769 4.909359 120 (T2)--V 3.037554 4.951279 121 (T2)--V 3.037554 4.951279 122 (T2)--V 3.037554 4.951279 123 (T1)--V 3.205166 5.056479 124 (T1)--V 3.205166 5.056479 125 (T1)--V 3.205166 5.056479 126 (T2)--V 3.233206 5.098925 127 (T2)--V 3.233206 5.098925 128 (T2)--V 3.233206 5.098925 129 (E)--V 3.324403 5.146984 130 (E)--V 3.324403 5.146984 131 (A1)--V 3.963110 10.541128 132 (A1)--V 4.311290 10.095565 133 (T2)--V 4.331702 10.115438 134 (T2)--V 4.331702 10.115438 135 (T2)--V 4.331702 10.115438 Total kinetic energy from orbitals= 2.120112651223D+02 Exact polarizability: 47.617 0.000 47.617 0.000 0.000 47.617 Approx polarizability: 63.543 0.000 63.543 0.000 0.000 63.543 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 C(13) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 H(1) 0.00000 0.00000 0.00000 0.00000 10 C(13) 0.00000 0.00000 0.00000 0.00000 11 H(1) 0.00000 0.00000 0.00000 0.00000 12 H(1) 0.00000 0.00000 0.00000 0.00000 13 H(1) 0.00000 0.00000 0.00000 0.00000 14 C(13) 0.00000 0.00000 0.00000 0.00000 15 H(1) 0.00000 0.00000 0.00000 0.00000 16 H(1) 0.00000 0.00000 0.00000 0.00000 17 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 10 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 11 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 12 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 13 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 14 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 15 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 16 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 17 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [N(CH3)4]+ frequency Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 N 1 S Cor( 1S) 1.99950 2 N 1 S Val( 2S) 1.25378 3 N 1 S Ryd( 3S) 0.00062 4 N 1 S Ryd( 4S) 0.00000 5 N 1 px Val( 2p) 1.34533 6 N 1 px Ryd( 3p) 0.00024 7 N 1 py Val( 2p) 1.34533 8 N 1 py Ryd( 3p) 0.00024 9 N 1 pz Val( 2p) 1.34533 10 N 1 pz Ryd( 3p) 0.00024 11 N 1 dxy Ryd( 3d) 0.00106 12 N 1 dxz Ryd( 3d) 0.00106 13 N 1 dyz Ryd( 3d) 0.00106 14 N 1 dx2y2 Ryd( 3d) 0.00070 15 N 1 dz2 Ryd( 3d) 0.00070 16 C 2 S Cor( 1S) 1.99947 17 C 2 S Val( 2S) 1.11520 18 C 2 S Ryd( 3S) 0.00132 19 C 2 S Ryd( 4S) 0.00001 20 C 2 px Val( 2p) 1.11809 21 C 2 px Ryd( 3p) 0.00313 22 C 2 py Val( 2p) 1.11809 23 C 2 py Ryd( 3p) 0.00313 24 C 2 pz Val( 2p) 1.11809 25 C 2 pz Ryd( 3p) 0.00313 26 C 2 dxy Ryd( 3d) 0.00114 27 C 2 dxz Ryd( 3d) 0.00114 28 C 2 dyz Ryd( 3d) 0.00114 29 C 2 dx2y2 Ryd( 3d) 0.00017 30 C 2 dz2 Ryd( 3d) 0.00017 31 H 3 S Val( 1S) 0.72992 32 H 3 S Ryd( 2S) 0.00050 33 H 3 px Ryd( 2p) 0.00019 34 H 3 py Ryd( 2p) 0.00019 35 H 3 pz Ryd( 2p) 0.00012 36 H 4 S Val( 1S) 0.72992 37 H 4 S Ryd( 2S) 0.00050 38 H 4 px Ryd( 2p) 0.00012 39 H 4 py Ryd( 2p) 0.00019 40 H 4 pz Ryd( 2p) 0.00019 41 H 5 S Val( 1S) 0.72992 42 H 5 S Ryd( 2S) 0.00050 43 H 5 px Ryd( 2p) 0.00019 44 H 5 py Ryd( 2p) 0.00012 45 H 5 pz Ryd( 2p) 0.00019 46 C 6 S Cor( 1S) 1.99947 47 C 6 S Val( 2S) 1.11520 48 C 6 S Ryd( 3S) 0.00132 49 C 6 S Ryd( 4S) 0.00001 50 C 6 px Val( 2p) 1.11809 51 C 6 px Ryd( 3p) 0.00313 52 C 6 py Val( 2p) 1.11809 53 C 6 py Ryd( 3p) 0.00313 54 C 6 pz Val( 2p) 1.11809 55 C 6 pz Ryd( 3p) 0.00313 56 C 6 dxy Ryd( 3d) 0.00114 57 C 6 dxz Ryd( 3d) 0.00114 58 C 6 dyz Ryd( 3d) 0.00114 59 C 6 dx2y2 Ryd( 3d) 0.00017 60 C 6 dz2 Ryd( 3d) 0.00017 61 H 7 S Val( 1S) 0.72992 62 H 7 S Ryd( 2S) 0.00050 63 H 7 px Ryd( 2p) 0.00019 64 H 7 py Ryd( 2p) 0.00012 65 H 7 pz Ryd( 2p) 0.00019 66 H 8 S Val( 1S) 0.72992 67 H 8 S Ryd( 2S) 0.00050 68 H 8 px Ryd( 2p) 0.00019 69 H 8 py Ryd( 2p) 0.00019 70 H 8 pz Ryd( 2p) 0.00012 71 H 9 S Val( 1S) 0.72992 72 H 9 S Ryd( 2S) 0.00050 73 H 9 px Ryd( 2p) 0.00012 74 H 9 py Ryd( 2p) 0.00019 75 H 9 pz Ryd( 2p) 0.00019 76 C 10 S Cor( 1S) 1.99947 77 C 10 S Val( 2S) 1.11520 78 C 10 S Ryd( 3S) 0.00132 79 C 10 S Ryd( 4S) 0.00001 80 C 10 px Val( 2p) 1.11809 81 C 10 px Ryd( 3p) 0.00313 82 C 10 py Val( 2p) 1.11809 83 C 10 py Ryd( 3p) 0.00313 84 C 10 pz Val( 2p) 1.11809 85 C 10 pz Ryd( 3p) 0.00313 86 C 10 dxy Ryd( 3d) 0.00114 87 C 10 dxz Ryd( 3d) 0.00114 88 C 10 dyz Ryd( 3d) 0.00114 89 C 10 dx2y2 Ryd( 3d) 0.00017 90 C 10 dz2 Ryd( 3d) 0.00017 91 H 11 S Val( 1S) 0.72992 92 H 11 S Ryd( 2S) 0.00050 93 H 11 px Ryd( 2p) 0.00012 94 H 11 py Ryd( 2p) 0.00019 95 H 11 pz Ryd( 2p) 0.00019 96 H 12 S Val( 1S) 0.72992 97 H 12 S Ryd( 2S) 0.00050 98 H 12 px Ryd( 2p) 0.00019 99 H 12 py Ryd( 2p) 0.00012 100 H 12 pz Ryd( 2p) 0.00019 101 H 13 S Val( 1S) 0.72992 102 H 13 S Ryd( 2S) 0.00050 103 H 13 px Ryd( 2p) 0.00019 104 H 13 py Ryd( 2p) 0.00019 105 H 13 pz Ryd( 2p) 0.00012 106 C 14 S Cor( 1S) 1.99947 107 C 14 S Val( 2S) 1.11520 108 C 14 S Ryd( 3S) 0.00132 109 C 14 S Ryd( 4S) 0.00001 110 C 14 px Val( 2p) 1.11809 111 C 14 px Ryd( 3p) 0.00313 112 C 14 py Val( 2p) 1.11809 113 C 14 py Ryd( 3p) 0.00313 114 C 14 pz Val( 2p) 1.11809 115 C 14 pz Ryd( 3p) 0.00313 116 C 14 dxy Ryd( 3d) 0.00114 117 C 14 dxz Ryd( 3d) 0.00114 118 C 14 dyz Ryd( 3d) 0.00114 119 C 14 dx2y2 Ryd( 3d) 0.00017 120 C 14 dz2 Ryd( 3d) 0.00017 121 H 15 S Val( 1S) 0.72992 122 H 15 S Ryd( 2S) 0.00050 123 H 15 px Ryd( 2p) 0.00019 124 H 15 py Ryd( 2p) 0.00019 125 H 15 pz Ryd( 2p) 0.00012 126 H 16 S Val( 1S) 0.72992 127 H 16 S Ryd( 2S) 0.00050 128 H 16 px Ryd( 2p) 0.00012 129 H 16 py Ryd( 2p) 0.00019 130 H 16 pz Ryd( 2p) 0.00019 131 H 17 S Val( 1S) 0.72992 132 H 17 S Ryd( 2S) 0.00050 133 H 17 px Ryd( 2p) 0.00019 134 H 17 py Ryd( 2p) 0.00012 135 H 17 pz Ryd( 2p) 0.00019 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.29517 1.99950 5.28976 0.00591 7.29517 C 2 -0.48343 1.99947 4.46948 0.01449 6.48343 H 3 0.26908 0.00000 0.72992 0.00100 0.73092 H 4 0.26908 0.00000 0.72992 0.00100 0.73092 H 5 0.26908 0.00000 0.72992 0.00100 0.73092 C 6 -0.48343 1.99947 4.46948 0.01449 6.48343 H 7 0.26908 0.00000 0.72992 0.00100 0.73092 H 8 0.26908 0.00000 0.72992 0.00100 0.73092 H 9 0.26908 0.00000 0.72992 0.00100 0.73092 C 10 -0.48343 1.99947 4.46948 0.01449 6.48343 H 11 0.26908 0.00000 0.72992 0.00100 0.73092 H 12 0.26908 0.00000 0.72992 0.00100 0.73092 H 13 0.26908 0.00000 0.72992 0.00100 0.73092 C 14 -0.48343 1.99947 4.46948 0.01449 6.48343 H 15 0.26908 0.00000 0.72992 0.00100 0.73092 H 16 0.26908 0.00000 0.72992 0.00100 0.73092 H 17 0.26908 0.00000 0.72992 0.00100 0.73092 ======================================================================= * Total * 1.00000 9.99736 31.92672 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92672 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.25)2p( 4.04) C 2 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 3 1S( 0.73) H 4 1S( 0.73) H 5 1S( 0.73) C 6 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.73) C 10 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 11 1S( 0.73) H 12 1S( 0.73) H 13 1S( 0.73) C 14 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 15 1S( 0.73) H 16 1S( 0.73) H 17 1S( 0.73) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 0.99975 -14.47973 2 N 1 S Val( 2S) 0.62689 -0.81911 3 N 1 S Ryd( 3S) 0.00031 1.57251 4 N 1 S Ryd( 4S) 0.00000 3.84437 5 N 1 px Val( 2p) 0.67266 -0.49710 6 N 1 px Ryd( 3p) 0.00012 0.77509 7 N 1 py Val( 2p) 0.67266 -0.49710 8 N 1 py Ryd( 3p) 0.00012 0.77509 9 N 1 pz Val( 2p) 0.67266 -0.49710 10 N 1 pz Ryd( 3p) 0.00012 0.77509 11 N 1 dxy Ryd( 3d) 0.00053 2.14132 12 N 1 dxz Ryd( 3d) 0.00053 2.14132 13 N 1 dyz Ryd( 3d) 0.00053 2.14132 14 N 1 dx2y2 Ryd( 3d) 0.00035 1.71277 15 N 1 dz2 Ryd( 3d) 0.00035 1.71277 16 C 2 S Cor( 1S) 0.99973 -10.29168 17 C 2 S Val( 2S) 0.55760 -0.47640 18 C 2 S Ryd( 3S) 0.00066 1.10833 19 C 2 S Ryd( 4S) 0.00001 4.13166 20 C 2 px Val( 2p) 0.55905 -0.28837 21 C 2 px Ryd( 3p) 0.00157 0.48239 22 C 2 py Val( 2p) 0.55905 -0.28837 23 C 2 py Ryd( 3p) 0.00157 0.48239 24 C 2 pz Val( 2p) 0.55905 -0.28837 25 C 2 pz Ryd( 3p) 0.00157 0.48239 26 C 2 dxy Ryd( 3d) 0.00057 2.26502 27 C 2 dxz Ryd( 3d) 0.00057 2.26502 28 C 2 dyz Ryd( 3d) 0.00057 2.26502 29 C 2 dx2y2 Ryd( 3d) 0.00008 1.85422 30 C 2 dz2 Ryd( 3d) 0.00008 1.85422 31 H 3 S Val( 1S) 0.36496 -0.09194 32 H 3 S Ryd( 2S) 0.00025 0.47458 33 H 3 px Ryd( 2p) 0.00009 2.37452 34 H 3 py Ryd( 2p) 0.00009 2.37452 35 H 3 pz Ryd( 2p) 0.00006 2.35338 36 H 4 S Val( 1S) 0.36496 -0.09194 37 H 4 S Ryd( 2S) 0.00025 0.47458 38 H 4 px Ryd( 2p) 0.00006 2.35338 39 H 4 py Ryd( 2p) 0.00009 2.37452 40 H 4 pz Ryd( 2p) 0.00009 2.37452 41 H 5 S Val( 1S) 0.36496 -0.09194 42 H 5 S Ryd( 2S) 0.00025 0.47458 43 H 5 px Ryd( 2p) 0.00009 2.37452 44 H 5 py Ryd( 2p) 0.00006 2.35338 45 H 5 pz Ryd( 2p) 0.00009 2.37452 46 C 6 S Cor( 1S) 0.99973 -10.29168 47 C 6 S Val( 2S) 0.55760 -0.47640 48 C 6 S Ryd( 3S) 0.00066 1.10833 49 C 6 S Ryd( 4S) 0.00001 4.13166 50 C 6 px Val( 2p) 0.55905 -0.28837 51 C 6 px Ryd( 3p) 0.00157 0.48239 52 C 6 py Val( 2p) 0.55905 -0.28837 53 C 6 py Ryd( 3p) 0.00157 0.48239 54 C 6 pz Val( 2p) 0.55905 -0.28837 55 C 6 pz Ryd( 3p) 0.00157 0.48239 56 C 6 dxy Ryd( 3d) 0.00057 2.26502 57 C 6 dxz Ryd( 3d) 0.00057 2.26502 58 C 6 dyz Ryd( 3d) 0.00057 2.26502 59 C 6 dx2y2 Ryd( 3d) 0.00008 1.85422 60 C 6 dz2 Ryd( 3d) 0.00008 1.85422 61 H 7 S Val( 1S) 0.36496 -0.09194 62 H 7 S Ryd( 2S) 0.00025 0.47458 63 H 7 px Ryd( 2p) 0.00009 2.37452 64 H 7 py Ryd( 2p) 0.00006 2.35338 65 H 7 pz Ryd( 2p) 0.00009 2.37452 66 H 8 S Val( 1S) 0.36496 -0.09194 67 H 8 S Ryd( 2S) 0.00025 0.47458 68 H 8 px Ryd( 2p) 0.00009 2.37452 69 H 8 py Ryd( 2p) 0.00009 2.37452 70 H 8 pz Ryd( 2p) 0.00006 2.35338 71 H 9 S Val( 1S) 0.36496 -0.09194 72 H 9 S Ryd( 2S) 0.00025 0.47458 73 H 9 px Ryd( 2p) 0.00006 2.35338 74 H 9 py Ryd( 2p) 0.00009 2.37452 75 H 9 pz Ryd( 2p) 0.00009 2.37452 76 C 10 S Cor( 1S) 0.99973 -10.29168 77 C 10 S Val( 2S) 0.55760 -0.47640 78 C 10 S Ryd( 3S) 0.00066 1.10833 79 C 10 S Ryd( 4S) 0.00001 4.13166 80 C 10 px Val( 2p) 0.55905 -0.28837 81 C 10 px Ryd( 3p) 0.00157 0.48239 82 C 10 py Val( 2p) 0.55905 -0.28837 83 C 10 py Ryd( 3p) 0.00157 0.48239 84 C 10 pz Val( 2p) 0.55905 -0.28837 85 C 10 pz Ryd( 3p) 0.00157 0.48239 86 C 10 dxy Ryd( 3d) 0.00057 2.26502 87 C 10 dxz Ryd( 3d) 0.00057 2.26502 88 C 10 dyz Ryd( 3d) 0.00057 2.26502 89 C 10 dx2y2 Ryd( 3d) 0.00008 1.85422 90 C 10 dz2 Ryd( 3d) 0.00008 1.85422 91 H 11 S Val( 1S) 0.36496 -0.09194 92 H 11 S Ryd( 2S) 0.00025 0.47458 93 H 11 px Ryd( 2p) 0.00006 2.35338 94 H 11 py Ryd( 2p) 0.00009 2.37452 95 H 11 pz Ryd( 2p) 0.00009 2.37452 96 H 12 S Val( 1S) 0.36496 -0.09194 97 H 12 S Ryd( 2S) 0.00025 0.47458 98 H 12 px Ryd( 2p) 0.00009 2.37452 99 H 12 py Ryd( 2p) 0.00006 2.35338 100 H 12 pz Ryd( 2p) 0.00009 2.37452 101 H 13 S Val( 1S) 0.36496 -0.09194 102 H 13 S Ryd( 2S) 0.00025 0.47458 103 H 13 px Ryd( 2p) 0.00009 2.37452 104 H 13 py Ryd( 2p) 0.00009 2.37452 105 H 13 pz Ryd( 2p) 0.00006 2.35338 106 C 14 S Cor( 1S) 0.99973 -10.29168 107 C 14 S Val( 2S) 0.55760 -0.47640 108 C 14 S Ryd( 3S) 0.00066 1.10833 109 C 14 S Ryd( 4S) 0.00001 4.13166 110 C 14 px Val( 2p) 0.55905 -0.28837 111 C 14 px Ryd( 3p) 0.00157 0.48239 112 C 14 py Val( 2p) 0.55905 -0.28837 113 C 14 py Ryd( 3p) 0.00157 0.48239 114 C 14 pz Val( 2p) 0.55905 -0.28837 115 C 14 pz Ryd( 3p) 0.00157 0.48239 116 C 14 dxy Ryd( 3d) 0.00057 2.26502 117 C 14 dxz Ryd( 3d) 0.00057 2.26502 118 C 14 dyz Ryd( 3d) 0.00057 2.26502 119 C 14 dx2y2 Ryd( 3d) 0.00008 1.85422 120 C 14 dz2 Ryd( 3d) 0.00008 1.85422 121 H 15 S Val( 1S) 0.36496 -0.09194 122 H 15 S Ryd( 2S) 0.00025 0.47458 123 H 15 px Ryd( 2p) 0.00009 2.37452 124 H 15 py Ryd( 2p) 0.00009 2.37452 125 H 15 pz Ryd( 2p) 0.00006 2.35338 126 H 16 S Val( 1S) 0.36496 -0.09194 127 H 16 S Ryd( 2S) 0.00025 0.47458 128 H 16 px Ryd( 2p) 0.00006 2.35338 129 H 16 py Ryd( 2p) 0.00009 2.37452 130 H 16 pz Ryd( 2p) 0.00009 2.37452 131 H 17 S Val( 1S) 0.36496 -0.09194 132 H 17 S Ryd( 2S) 0.00025 0.47458 133 H 17 px Ryd( 2p) 0.00009 2.37452 134 H 17 py Ryd( 2p) 0.00006 2.35338 135 H 17 pz Ryd( 2p) 0.00009 2.37452 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.14758 0.99975 2.64488 0.00295 3.64758 C 2 -0.24172 0.99973 2.23474 0.00725 3.24172 H 3 0.13454 0.00000 0.36496 0.00050 0.36546 H 4 0.13454 0.00000 0.36496 0.00050 0.36546 H 5 0.13454 0.00000 0.36496 0.00050 0.36546 C 6 -0.24172 0.99973 2.23474 0.00725 3.24172 H 7 0.13454 0.00000 0.36496 0.00050 0.36546 H 8 0.13454 0.00000 0.36496 0.00050 0.36546 H 9 0.13454 0.00000 0.36496 0.00050 0.36546 C 10 -0.24172 0.99973 2.23474 0.00725 3.24172 H 11 0.13454 0.00000 0.36496 0.00050 0.36546 H 12 0.13454 0.00000 0.36496 0.00050 0.36546 H 13 0.13454 0.00000 0.36496 0.00050 0.36546 C 14 -0.24172 0.99973 2.23474 0.00725 3.24172 H 15 0.13454 0.00000 0.36496 0.00050 0.36546 H 16 0.13454 0.00000 0.36496 0.00050 0.36546 H 17 0.13454 0.00000 0.36496 0.00050 0.36546 ======================================================================= * Total * 0.50000 4.99868 15.96336 0.03796 21.00000 Natural Population -------------------------------------------------------- Core 4.99868 ( 99.9736% of 5) Valence 15.96336 ( 99.7710% of 16) Natural Minimal Basis 20.96204 ( 99.8193% of 21) Natural Rydberg Basis 0.03796 ( 0.1807% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.63)2p( 2.02) C 2 [core]2S( 0.56)2p( 1.68) H 3 1S( 0.36) H 4 1S( 0.36) H 5 1S( 0.36) C 6 [core]2S( 0.56)2p( 1.68) H 7 1S( 0.36) H 8 1S( 0.36) H 9 1S( 0.36) C 10 [core]2S( 0.56)2p( 1.68) H 11 1S( 0.36) H 12 1S( 0.36) H 13 1S( 0.36) C 14 [core]2S( 0.56)2p( 1.68) H 15 1S( 0.36) H 16 1S( 0.36) H 17 1S( 0.36) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.91481 0.08519 5 16 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.99867 ( 99.973% of 5) Valence Lewis 15.91614 ( 99.476% of 16) ================== ============================ Total Lewis 20.91481 ( 99.594% of 21) ----------------------------------------------------- Valence non-Lewis 0.06359 ( 0.303% of 21) Rydberg non-Lewis 0.02160 ( 0.103% of 21) ================== ============================ Total non-Lewis 0.08519 ( 0.406% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99226) BD ( 1) N 1 - C 2 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 2 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 2. (0.99226) BD ( 1) N 1 - C 6 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 6 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.5129 -0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 0.0234 0.0000 0.0000 3. (0.99226) BD ( 1) N 1 - C 10 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 10 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.5129 -0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 0.0234 0.0000 0.0000 4. (0.99226) BD ( 1) N 1 - C 14 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 14 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 5. (0.99559) BD ( 1) C 2 - H 3 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 0.4843 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 6. (0.99559) BD ( 1) C 2 - H 4 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 7. (0.99559) BD ( 1) C 2 - H 5 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 -0.5152 0.0246 0.4843 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 8. (0.99559) BD ( 1) C 6 - H 7 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 -0.5152 0.0246 -0.4843 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 9. (0.99559) BD ( 1) C 6 - H 8 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 0.4843 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 10. (0.99559) BD ( 1) C 6 - H 9 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 11. (0.99559) BD ( 1) C 10 - H 11 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 12. (0.99559) BD ( 1) C 10 - H 12 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 0.5152 -0.0246 0.4843 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 13. (0.99559) BD ( 1) C 10 - H 13 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 -0.4843 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 14. (0.99559) BD ( 1) C 14 - H 15 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 -0.4843 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 15. (0.99559) BD ( 1) C 14 - H 16 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 16. (0.99559) BD ( 1) C 14 - H 17 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 0.5152 -0.0246 -0.4843 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 17. (0.99975) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 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 18. (0.99973) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.99973) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (0.99973) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.99973) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00035) RY*( 1) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 1.0000 0.0000 23. (0.00035) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 1.0000 24. (0.00031) RY*( 3) N 1 s(100.00%) 0.0000 0.0014 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 25. (0.00029) RY*( 4) N 1 s( 0.00%)p 1.00( 5.65%)d16.70( 94.35%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2369 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9713 0.0000 0.0000 26. (0.00029) RY*( 5) N 1 s( 0.00%)p 1.00( 5.65%)d16.70( 94.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2369 0.9713 0.0000 0.0000 0.0000 0.0000 27. (0.00029) RY*( 6) N 1 s( 0.00%)p 1.00( 5.65%)d16.70( 94.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2369 0.0000 0.0000 0.0000 0.9713 0.0000 0.0000 0.0000 28. (0.00011) RY*( 7) N 1 s( 0.00%)p 1.00( 94.39%)d 0.06( 5.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9715 0.2368 0.0000 0.0000 0.0000 0.0000 29. (0.00011) RY*( 8) N 1 s( 0.00%)p 1.00( 94.39%)d 0.06( 5.61%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2368 0.0000 0.0000 30. (0.00011) RY*( 9) N 1 s( 0.00%)p 1.00( 94.39%)d 0.06( 5.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9715 0.0000 0.0000 0.0000 0.2368 0.0000 0.0000 0.0000 31. (0.00000) RY*(10) N 1 s(100.00%) 32. (0.00152) RY*( 1) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1957 -0.0030 33. (0.00152) RY*( 2) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1957 34. (0.00072) RY*( 3) C 2 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 35. (0.00013) RY*( 4) C 2 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 36. (0.00000) RY*( 5) C 2 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 37. (0.00001) RY*( 6) C 2 s( 1.33%)p 3.34( 4.44%)d70.80( 94.23%) 38. (0.00001) RY*( 7) C 2 s( 1.35%)p 3.28( 4.43%)d69.77( 94.22%) 39. (0.00001) RY*( 8) C 2 s( 1.46%)p 2.96( 4.33%)d64.37( 94.21%) 40. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 41. (0.00001) RY*(10) C 2 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 42. (0.00025) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0294 -0.0202 43. (0.00003) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00002) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 46. (0.00025) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 0.0294 0.0294 47. (0.00002) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 50. (0.00025) RY*( 1) H 5 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0202 0.0294 51. (0.00002) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 52. (0.00003) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 5 s( 0.26%)p99.99( 99.74%) 54. (0.00152) RY*( 1) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1957 0.0030 55. (0.00152) RY*( 2) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1957 56. (0.00072) RY*( 3) C 6 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 57. (0.00013) RY*( 4) C 6 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 58. (0.00000) RY*( 5) C 6 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 59. (0.00001) RY*( 6) C 6 s( 1.33%)p 3.34( 4.44%)d70.80( 94.23%) 60. (0.00001) RY*( 7) C 6 s( 1.35%)p 3.28( 4.43%)d69.77( 94.22%) 61. (0.00001) RY*( 8) C 6 s( 1.46%)p 2.96( 4.33%)d64.37( 94.21%) 62. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 63. (0.00001) RY*(10) C 6 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 64. (0.00025) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0202 0.0294 65. (0.00002) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00003) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 68. (0.00025) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 -0.0202 69. (0.00003) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00002) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 72. (0.00025) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 -0.0294 0.0294 73. (0.00002) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 74. (0.00003) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 76. (0.00152) RY*( 1) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1957 -0.0030 77. (0.00152) RY*( 2) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1957 78. (0.00072) RY*( 3) C 10 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 79. (0.00013) RY*( 4) C 10 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 80. (0.00000) RY*( 5) C 10 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 81. (0.00001) RY*( 6) C 10 s( 1.33%)p 3.34( 4.44%)d70.80( 94.23%) 82. (0.00001) RY*( 7) C 10 s( 1.35%)p 3.28( 4.43%)d69.77( 94.22%) 83. (0.00001) RY*( 8) C 10 s( 1.46%)p 2.96( 4.33%)d64.37( 94.21%) 84. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 85. (0.00001) RY*(10) C 10 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 86. (0.00025) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 0.0294 -0.0294 87. (0.00002) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00003) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 90. (0.00025) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0202 -0.0294 91. (0.00002) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00003) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 94. (0.00025) RY*( 1) H 13 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 0.0202 95. (0.00003) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 96. (0.00002) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 13 s( 0.26%)p99.99( 99.74%) 98. (0.00152) RY*( 1) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1957 0.0030 99. (0.00152) RY*( 2) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1957 100. (0.00072) RY*( 3) C 14 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 101. (0.00013) RY*( 4) C 14 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 102. (0.00000) RY*( 5) C 14 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 103. (0.00001) RY*( 6) C 14 s( 1.33%)p 3.34( 4.44%)d70.80( 94.23%) 104. (0.00001) RY*( 7) C 14 s( 1.35%)p 3.28( 4.43%)d69.77( 94.22%) 105. (0.00001) RY*( 8) C 14 s( 1.46%)p 2.96( 4.33%)d64.37( 94.21%) 106. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 107. (0.00001) RY*(10) C 14 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 108. (0.00025) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0202 109. (0.00003) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00002) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 112. (0.00025) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 -0.0294 -0.0294 113. (0.00002) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00003) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 116. (0.00025) RY*( 1) H 17 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0202 -0.0294 117. (0.00002) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00003) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 17 s( 0.26%)p99.99( 99.74%) 120. (0.00902) BD*( 1) N 1 - C 2 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 2 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.5129 0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 -0.0234 0.0000 0.0000 121. (0.00902) BD*( 1) N 1 - C 6 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 6 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 122. (0.00902) BD*( 1) N 1 - C 10 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 10 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 123. (0.00902) BD*( 1) N 1 - C 14 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 14 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.5129 0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 -0.0234 0.0000 0.0000 124. (0.00229) BD*( 1) C 2 - H 3 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 -0.4843 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 125. (0.00229) BD*( 1) C 2 - H 4 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 126. (0.00229) BD*( 1) C 2 - H 5 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 0.5152 -0.0246 -0.4843 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 127. (0.00229) BD*( 1) C 6 - H 7 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 0.5152 -0.0246 0.4843 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 128. (0.00229) BD*( 1) C 6 - H 8 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 -0.4843 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 129. (0.00229) BD*( 1) C 6 - H 9 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 130. (0.00229) BD*( 1) C 10 - H 11 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 131. (0.00229) BD*( 1) C 10 - H 12 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 -0.5152 0.0246 -0.4843 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 132. (0.00229) BD*( 1) C 10 - H 13 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 0.4843 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 133. (0.00229) BD*( 1) C 14 - H 15 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 0.4843 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 134. (0.00229) BD*( 1) C 14 - H 16 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 135. (0.00229) BD*( 1) C 14 - H 17 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 -0.5152 0.0246 0.4843 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 55. RY*( 2) C 6 0.64 1.60 0.040 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 10 0.47 1.60 0.035 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 14 0.49 1.60 0.035 1. BD ( 1) N 1 - C 2 /121. BD*( 1) N 1 - C 6 0.33 0.97 0.023 1. BD ( 1) N 1 - C 2 /122. BD*( 1) N 1 - C 10 0.33 0.97 0.023 1. BD ( 1) N 1 - C 2 /123. BD*( 1) N 1 - C 14 0.33 0.97 0.023 1. BD ( 1) N 1 - C 2 /128. BD*( 1) C 6 - H 8 0.54 1.18 0.032 1. BD ( 1) N 1 - C 2 /131. BD*( 1) C 10 - H 12 0.54 1.18 0.032 1. BD ( 1) N 1 - C 2 /134. BD*( 1) C 14 - H 16 0.54 1.18 0.032 2. BD ( 1) N 1 - C 6 / 33. RY*( 2) C 2 0.64 1.60 0.040 2. BD ( 1) N 1 - C 6 / 76. RY*( 1) C 10 0.49 1.60 0.035 2. BD ( 1) N 1 - C 6 / 98. RY*( 1) C 14 0.47 1.60 0.035 2. BD ( 1) N 1 - C 6 /120. BD*( 1) N 1 - C 2 0.33 0.97 0.023 2. BD ( 1) N 1 - C 6 /122. BD*( 1) N 1 - C 10 0.33 0.97 0.023 2. BD ( 1) N 1 - C 6 /123. BD*( 1) N 1 - C 14 0.33 0.97 0.023 2. BD ( 1) N 1 - C 6 /124. BD*( 1) C 2 - H 3 0.54 1.18 0.032 2. BD ( 1) N 1 - C 6 /130. BD*( 1) C 10 - H 11 0.54 1.18 0.032 2. BD ( 1) N 1 - C 6 /135. BD*( 1) C 14 - H 17 0.54 1.18 0.032 3. BD ( 1) N 1 - C 10 / 32. RY*( 1) C 2 0.47 1.60 0.035 3. BD ( 1) N 1 - C 10 / 54. RY*( 1) C 6 0.49 1.60 0.035 3. BD ( 1) N 1 - C 10 / 99. RY*( 2) C 14 0.64 1.60 0.040 3. BD ( 1) N 1 - C 10 /120. BD*( 1) N 1 - C 2 0.33 0.97 0.023 3. BD ( 1) N 1 - C 10 /121. BD*( 1) N 1 - C 6 0.33 0.97 0.023 3. BD ( 1) N 1 - C 10 /123. BD*( 1) N 1 - C 14 0.33 0.97 0.023 3. BD ( 1) N 1 - C 10 /126. BD*( 1) C 2 - H 5 0.54 1.18 0.032 3. BD ( 1) N 1 - C 10 /129. BD*( 1) C 6 - H 9 0.54 1.18 0.032 3. BD ( 1) N 1 - C 10 /133. BD*( 1) C 14 - H 15 0.54 1.18 0.032 4. BD ( 1) N 1 - C 14 / 32. RY*( 1) C 2 0.49 1.60 0.035 4. BD ( 1) N 1 - C 14 / 54. RY*( 1) C 6 0.47 1.60 0.035 4. BD ( 1) N 1 - C 14 / 77. RY*( 2) C 10 0.64 1.60 0.040 4. BD ( 1) N 1 - C 14 /120. BD*( 1) N 1 - C 2 0.33 0.97 0.023 4. BD ( 1) N 1 - C 14 /121. BD*( 1) N 1 - C 6 0.33 0.97 0.023 4. BD ( 1) N 1 - C 14 /122. BD*( 1) N 1 - C 10 0.33 0.97 0.023 4. BD ( 1) N 1 - C 14 /125. BD*( 1) C 2 - H 4 0.54 1.18 0.032 4. BD ( 1) N 1 - C 14 /127. BD*( 1) C 6 - H 7 0.54 1.18 0.032 4. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 0.54 1.18 0.032 5. BD ( 1) C 2 - H 3 /121. BD*( 1) N 1 - C 6 1.31 0.77 0.040 6. BD ( 1) C 2 - H 4 /123. BD*( 1) N 1 - C 14 1.31 0.77 0.040 7. BD ( 1) C 2 - H 5 /122. BD*( 1) N 1 - C 10 1.31 0.77 0.040 8. BD ( 1) C 6 - H 7 /123. BD*( 1) N 1 - C 14 1.31 0.77 0.040 9. BD ( 1) C 6 - H 8 /120. BD*( 1) N 1 - C 2 1.31 0.77 0.040 10. BD ( 1) C 6 - H 9 /122. BD*( 1) N 1 - C 10 1.31 0.77 0.040 11. BD ( 1) C 10 - H 11 /121. BD*( 1) N 1 - C 6 1.31 0.77 0.040 12. BD ( 1) C 10 - H 12 /120. BD*( 1) N 1 - C 2 1.31 0.77 0.040 13. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 1.31 0.77 0.040 14. BD ( 1) C 14 - H 15 /122. BD*( 1) N 1 - C 10 1.31 0.77 0.040 15. BD ( 1) C 14 - H 16 /120. BD*( 1) N 1 - C 2 1.31 0.77 0.040 16. BD ( 1) C 14 - H 17 /121. BD*( 1) N 1 - C 6 1.31 0.77 0.040 17. CR ( 1) N 1 / 34. RY*( 3) C 2 0.39 15.39 0.097 17. CR ( 1) N 1 / 56. RY*( 3) C 6 0.39 15.39 0.097 17. CR ( 1) N 1 / 78. RY*( 3) C 10 0.39 15.39 0.097 17. CR ( 1) N 1 /100. RY*( 3) C 14 0.39 15.39 0.097 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.27 10.76 0.067 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.27 10.76 0.067 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.27 10.76 0.067 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.27 10.76 0.067 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.27 10.76 0.067 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.27 10.76 0.067 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.27 10.76 0.067 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.27 10.76 0.067 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.27 10.76 0.067 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.27 10.76 0.067 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.27 10.76 0.067 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.27 10.76 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 0.99226 -0.90688 55(v),128(v),131(v),134(v) 98(v),76(v),121(g),122(g) 123(g) 2. BD ( 1) N 1 - C 6 0.99226 -0.90688 33(v),124(v),130(v),135(v) 76(v),98(v),120(g),122(g) 123(g) 3. BD ( 1) N 1 - C 10 0.99226 -0.90688 99(v),126(v),129(v),133(v) 54(v),32(v),120(g),121(g) 123(g) 4. BD ( 1) N 1 - C 14 0.99226 -0.90688 77(v),125(v),127(v),132(v) 32(v),54(v),120(g),121(g) 122(g) 5. BD ( 1) C 2 - H 3 0.99559 -0.71141 121(v) 6. BD ( 1) C 2 - H 4 0.99559 -0.71141 123(v) 7. BD ( 1) C 2 - H 5 0.99559 -0.71141 122(v) 8. BD ( 1) C 6 - H 7 0.99559 -0.71141 123(v) 9. BD ( 1) C 6 - H 8 0.99559 -0.71141 120(v) 10. BD ( 1) C 6 - H 9 0.99559 -0.71141 122(v) 11. BD ( 1) C 10 - H 11 0.99559 -0.71141 121(v) 12. BD ( 1) C 10 - H 12 0.99559 -0.71141 120(v) 13. BD ( 1) C 10 - H 13 0.99559 -0.71141 123(v) 14. BD ( 1) C 14 - H 15 0.99559 -0.71141 122(v) 15. BD ( 1) C 14 - H 16 0.99559 -0.71141 120(v) 16. BD ( 1) C 14 - H 17 0.99559 -0.71141 121(v) 17. CR ( 1) N 1 0.99975 -14.47987 34(v),56(v),78(v),100(v) 18. CR ( 1) C 2 0.99973 -10.29153 42(v),46(v),50(v) 19. CR ( 1) C 6 0.99973 -10.29153 64(v),68(v),72(v) 20. CR ( 1) C 10 0.99973 -10.29153 86(v),90(v),94(v) 21. CR ( 1) C 14 0.99973 -10.29153 108(v),112(v),116(v) 22. RY*( 1) N 1 0.00035 1.71277 23. RY*( 2) N 1 0.00035 1.71277 24. RY*( 3) N 1 0.00031 1.57221 25. RY*( 4) N 1 0.00029 2.12514 26. RY*( 5) N 1 0.00029 2.12514 27. RY*( 6) N 1 0.00029 2.12514 28. RY*( 7) N 1 0.00011 0.78900 29. RY*( 8) N 1 0.00011 0.78900 30. RY*( 9) N 1 0.00011 0.78900 31. RY*( 10) N 1 0.00000 3.84437 32. RY*( 1) C 2 0.00152 0.69103 33. RY*( 2) C 2 0.00152 0.69103 34. RY*( 3) C 2 0.00072 0.91442 35. RY*( 4) C 2 0.00013 0.83211 36. RY*( 5) C 2 0.00000 3.92953 37. RY*( 6) C 2 0.00001 2.14745 38. RY*( 7) C 2 0.00001 2.14691 39. RY*( 8) C 2 0.00001 2.14320 40. RY*( 9) C 2 0.00001 1.83152 41. RY*( 10) C 2 0.00001 1.83151 42. RY*( 1) H 3 0.00025 0.46986 43. RY*( 2) H 3 0.00003 2.17027 44. RY*( 3) H 3 0.00002 2.15979 45. RY*( 4) H 3 0.00000 2.77204 46. RY*( 1) H 4 0.00025 0.46986 47. RY*( 2) H 4 0.00002 2.15979 48. RY*( 3) H 4 0.00003 2.17027 49. RY*( 4) H 4 0.00000 2.77204 50. RY*( 1) H 5 0.00025 0.46986 51. RY*( 2) H 5 0.00002 2.15979 52. RY*( 3) H 5 0.00003 2.17027 53. RY*( 4) H 5 0.00000 2.77204 54. RY*( 1) C 6 0.00152 0.69103 55. RY*( 2) C 6 0.00152 0.69103 56. RY*( 3) C 6 0.00072 0.91442 57. RY*( 4) C 6 0.00013 0.83211 58. RY*( 5) C 6 0.00000 3.92953 59. RY*( 6) C 6 0.00001 2.14745 60. RY*( 7) C 6 0.00001 2.14691 61. RY*( 8) C 6 0.00001 2.14320 62. RY*( 9) C 6 0.00001 1.83152 63. RY*( 10) C 6 0.00001 1.83151 64. RY*( 1) H 7 0.00025 0.46986 65. RY*( 2) H 7 0.00002 2.15979 66. RY*( 3) H 7 0.00003 2.17027 67. RY*( 4) H 7 0.00000 2.77204 68. RY*( 1) H 8 0.00025 0.46986 69. RY*( 2) H 8 0.00003 2.17027 70. RY*( 3) H 8 0.00002 2.15979 71. RY*( 4) H 8 0.00000 2.77204 72. RY*( 1) H 9 0.00025 0.46986 73. RY*( 2) H 9 0.00002 2.15979 74. RY*( 3) H 9 0.00003 2.17027 75. RY*( 4) H 9 0.00000 2.77204 76. RY*( 1) C 10 0.00152 0.69103 77. RY*( 2) C 10 0.00152 0.69103 78. RY*( 3) C 10 0.00072 0.91442 79. RY*( 4) C 10 0.00013 0.83211 80. RY*( 5) C 10 0.00000 3.92953 81. RY*( 6) C 10 0.00001 2.14745 82. RY*( 7) C 10 0.00001 2.14691 83. RY*( 8) C 10 0.00001 2.14320 84. RY*( 9) C 10 0.00001 1.83152 85. RY*( 10) C 10 0.00001 1.83151 86. RY*( 1) H 11 0.00025 0.46986 87. RY*( 2) H 11 0.00002 2.15979 88. RY*( 3) H 11 0.00003 2.17027 89. RY*( 4) H 11 0.00000 2.77204 90. RY*( 1) H 12 0.00025 0.46986 91. RY*( 2) H 12 0.00002 2.15979 92. RY*( 3) H 12 0.00003 2.17027 93. RY*( 4) H 12 0.00000 2.77204 94. RY*( 1) H 13 0.00025 0.46986 95. RY*( 2) H 13 0.00003 2.17027 96. RY*( 3) H 13 0.00002 2.15979 97. RY*( 4) H 13 0.00000 2.77204 98. RY*( 1) C 14 0.00152 0.69103 99. RY*( 2) C 14 0.00152 0.69103 100. RY*( 3) C 14 0.00072 0.91442 101. RY*( 4) C 14 0.00013 0.83211 102. RY*( 5) C 14 0.00000 3.92953 103. RY*( 6) C 14 0.00001 2.14745 104. RY*( 7) C 14 0.00001 2.14691 105. RY*( 8) C 14 0.00001 2.14320 106. RY*( 9) C 14 0.00001 1.83152 107. RY*( 10) C 14 0.00001 1.83151 108. RY*( 1) H 15 0.00025 0.46986 109. RY*( 2) H 15 0.00003 2.17027 110. RY*( 3) H 15 0.00002 2.15979 111. RY*( 4) H 15 0.00000 2.77204 112. RY*( 1) H 16 0.00025 0.46986 113. RY*( 2) H 16 0.00002 2.15979 114. RY*( 3) H 16 0.00003 2.17027 115. RY*( 4) H 16 0.00000 2.77204 116. RY*( 1) H 17 0.00025 0.46986 117. RY*( 2) H 17 0.00002 2.15979 118. RY*( 3) H 17 0.00003 2.17027 119. RY*( 4) H 17 0.00000 2.77204 120. BD*( 1) N 1 - C 2 0.00902 0.06154 121. BD*( 1) N 1 - C 6 0.00902 0.06154 122. BD*( 1) N 1 - C 10 0.00902 0.06154 123. BD*( 1) N 1 - C 14 0.00902 0.06154 124. BD*( 1) C 2 - H 3 0.00229 0.27777 125. BD*( 1) C 2 - H 4 0.00229 0.27777 126. BD*( 1) C 2 - H 5 0.00229 0.27777 127. BD*( 1) C 6 - H 7 0.00229 0.27777 128. BD*( 1) C 6 - H 8 0.00229 0.27777 129. BD*( 1) C 6 - H 9 0.00229 0.27777 130. BD*( 1) C 10 - H 11 0.00229 0.27777 131. BD*( 1) C 10 - H 12 0.00229 0.27777 132. BD*( 1) C 10 - H 13 0.00229 0.27777 133. BD*( 1) C 14 - H 15 0.00229 0.27777 134. BD*( 1) C 14 - H 16 0.00229 0.27777 135. BD*( 1) C 14 - H 17 0.00229 0.27777 ------------------------------- Total Lewis 20.91481 ( 99.5943%) Valence non-Lewis 0.06359 ( 0.3028%) Rydberg non-Lewis 0.02160 ( 0.1029%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 0.99975 -14.47973 2 N 1 S Val( 2S) 0.62689 -0.81911 3 N 1 S Ryd( 3S) 0.00031 1.57251 4 N 1 S Ryd( 4S) 0.00000 3.84437 5 N 1 px Val( 2p) 0.67266 -0.49710 6 N 1 px Ryd( 3p) 0.00012 0.77509 7 N 1 py Val( 2p) 0.67266 -0.49710 8 N 1 py Ryd( 3p) 0.00012 0.77509 9 N 1 pz Val( 2p) 0.67266 -0.49710 10 N 1 pz Ryd( 3p) 0.00012 0.77509 11 N 1 dxy Ryd( 3d) 0.00053 2.14132 12 N 1 dxz Ryd( 3d) 0.00053 2.14132 13 N 1 dyz Ryd( 3d) 0.00053 2.14132 14 N 1 dx2y2 Ryd( 3d) 0.00035 1.71277 15 N 1 dz2 Ryd( 3d) 0.00035 1.71277 16 C 2 S Cor( 1S) 0.99973 -10.29168 17 C 2 S Val( 2S) 0.55760 -0.47640 18 C 2 S Ryd( 3S) 0.00066 1.10833 19 C 2 S Ryd( 4S) 0.00001 4.13166 20 C 2 px Val( 2p) 0.55905 -0.28837 21 C 2 px Ryd( 3p) 0.00157 0.48239 22 C 2 py Val( 2p) 0.55905 -0.28837 23 C 2 py Ryd( 3p) 0.00157 0.48239 24 C 2 pz Val( 2p) 0.55905 -0.28837 25 C 2 pz Ryd( 3p) 0.00157 0.48239 26 C 2 dxy Ryd( 3d) 0.00057 2.26502 27 C 2 dxz Ryd( 3d) 0.00057 2.26502 28 C 2 dyz Ryd( 3d) 0.00057 2.26502 29 C 2 dx2y2 Ryd( 3d) 0.00008 1.85422 30 C 2 dz2 Ryd( 3d) 0.00008 1.85422 31 H 3 S Val( 1S) 0.36496 -0.09194 32 H 3 S Ryd( 2S) 0.00025 0.47458 33 H 3 px Ryd( 2p) 0.00009 2.37452 34 H 3 py Ryd( 2p) 0.00009 2.37452 35 H 3 pz Ryd( 2p) 0.00006 2.35338 36 H 4 S Val( 1S) 0.36496 -0.09194 37 H 4 S Ryd( 2S) 0.00025 0.47458 38 H 4 px Ryd( 2p) 0.00006 2.35338 39 H 4 py Ryd( 2p) 0.00009 2.37452 40 H 4 pz Ryd( 2p) 0.00009 2.37452 41 H 5 S Val( 1S) 0.36496 -0.09194 42 H 5 S Ryd( 2S) 0.00025 0.47458 43 H 5 px Ryd( 2p) 0.00009 2.37452 44 H 5 py Ryd( 2p) 0.00006 2.35338 45 H 5 pz Ryd( 2p) 0.00009 2.37452 46 C 6 S Cor( 1S) 0.99973 -10.29168 47 C 6 S Val( 2S) 0.55760 -0.47640 48 C 6 S Ryd( 3S) 0.00066 1.10833 49 C 6 S Ryd( 4S) 0.00001 4.13166 50 C 6 px Val( 2p) 0.55905 -0.28837 51 C 6 px Ryd( 3p) 0.00157 0.48239 52 C 6 py Val( 2p) 0.55905 -0.28837 53 C 6 py Ryd( 3p) 0.00157 0.48239 54 C 6 pz Val( 2p) 0.55905 -0.28837 55 C 6 pz Ryd( 3p) 0.00157 0.48239 56 C 6 dxy Ryd( 3d) 0.00057 2.26502 57 C 6 dxz Ryd( 3d) 0.00057 2.26502 58 C 6 dyz Ryd( 3d) 0.00057 2.26502 59 C 6 dx2y2 Ryd( 3d) 0.00008 1.85422 60 C 6 dz2 Ryd( 3d) 0.00008 1.85422 61 H 7 S Val( 1S) 0.36496 -0.09194 62 H 7 S Ryd( 2S) 0.00025 0.47458 63 H 7 px Ryd( 2p) 0.00009 2.37452 64 H 7 py Ryd( 2p) 0.00006 2.35338 65 H 7 pz Ryd( 2p) 0.00009 2.37452 66 H 8 S Val( 1S) 0.36496 -0.09194 67 H 8 S Ryd( 2S) 0.00025 0.47458 68 H 8 px Ryd( 2p) 0.00009 2.37452 69 H 8 py Ryd( 2p) 0.00009 2.37452 70 H 8 pz Ryd( 2p) 0.00006 2.35338 71 H 9 S Val( 1S) 0.36496 -0.09194 72 H 9 S Ryd( 2S) 0.00025 0.47458 73 H 9 px Ryd( 2p) 0.00006 2.35338 74 H 9 py Ryd( 2p) 0.00009 2.37452 75 H 9 pz Ryd( 2p) 0.00009 2.37452 76 C 10 S Cor( 1S) 0.99973 -10.29168 77 C 10 S Val( 2S) 0.55760 -0.47640 78 C 10 S Ryd( 3S) 0.00066 1.10833 79 C 10 S Ryd( 4S) 0.00001 4.13166 80 C 10 px Val( 2p) 0.55905 -0.28837 81 C 10 px Ryd( 3p) 0.00157 0.48239 82 C 10 py Val( 2p) 0.55905 -0.28837 83 C 10 py Ryd( 3p) 0.00157 0.48239 84 C 10 pz Val( 2p) 0.55905 -0.28837 85 C 10 pz Ryd( 3p) 0.00157 0.48239 86 C 10 dxy Ryd( 3d) 0.00057 2.26502 87 C 10 dxz Ryd( 3d) 0.00057 2.26502 88 C 10 dyz Ryd( 3d) 0.00057 2.26502 89 C 10 dx2y2 Ryd( 3d) 0.00008 1.85422 90 C 10 dz2 Ryd( 3d) 0.00008 1.85422 91 H 11 S Val( 1S) 0.36496 -0.09194 92 H 11 S Ryd( 2S) 0.00025 0.47458 93 H 11 px Ryd( 2p) 0.00006 2.35338 94 H 11 py Ryd( 2p) 0.00009 2.37452 95 H 11 pz Ryd( 2p) 0.00009 2.37452 96 H 12 S Val( 1S) 0.36496 -0.09194 97 H 12 S Ryd( 2S) 0.00025 0.47458 98 H 12 px Ryd( 2p) 0.00009 2.37452 99 H 12 py Ryd( 2p) 0.00006 2.35338 100 H 12 pz Ryd( 2p) 0.00009 2.37452 101 H 13 S Val( 1S) 0.36496 -0.09194 102 H 13 S Ryd( 2S) 0.00025 0.47458 103 H 13 px Ryd( 2p) 0.00009 2.37452 104 H 13 py Ryd( 2p) 0.00009 2.37452 105 H 13 pz Ryd( 2p) 0.00006 2.35338 106 C 14 S Cor( 1S) 0.99973 -10.29168 107 C 14 S Val( 2S) 0.55760 -0.47640 108 C 14 S Ryd( 3S) 0.00066 1.10833 109 C 14 S Ryd( 4S) 0.00001 4.13166 110 C 14 px Val( 2p) 0.55905 -0.28837 111 C 14 px Ryd( 3p) 0.00157 0.48239 112 C 14 py Val( 2p) 0.55905 -0.28837 113 C 14 py Ryd( 3p) 0.00157 0.48239 114 C 14 pz Val( 2p) 0.55905 -0.28837 115 C 14 pz Ryd( 3p) 0.00157 0.48239 116 C 14 dxy Ryd( 3d) 0.00057 2.26502 117 C 14 dxz Ryd( 3d) 0.00057 2.26502 118 C 14 dyz Ryd( 3d) 0.00057 2.26502 119 C 14 dx2y2 Ryd( 3d) 0.00008 1.85422 120 C 14 dz2 Ryd( 3d) 0.00008 1.85422 121 H 15 S Val( 1S) 0.36496 -0.09194 122 H 15 S Ryd( 2S) 0.00025 0.47458 123 H 15 px Ryd( 2p) 0.00009 2.37452 124 H 15 py Ryd( 2p) 0.00009 2.37452 125 H 15 pz Ryd( 2p) 0.00006 2.35338 126 H 16 S Val( 1S) 0.36496 -0.09194 127 H 16 S Ryd( 2S) 0.00025 0.47458 128 H 16 px Ryd( 2p) 0.00006 2.35338 129 H 16 py Ryd( 2p) 0.00009 2.37452 130 H 16 pz Ryd( 2p) 0.00009 2.37452 131 H 17 S Val( 1S) 0.36496 -0.09194 132 H 17 S Ryd( 2S) 0.00025 0.47458 133 H 17 px Ryd( 2p) 0.00009 2.37452 134 H 17 py Ryd( 2p) 0.00006 2.35338 135 H 17 pz Ryd( 2p) 0.00009 2.37452 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.14758 0.99975 2.64488 0.00295 3.64758 C 2 -0.24172 0.99973 2.23474 0.00725 3.24172 H 3 0.13454 0.00000 0.36496 0.00050 0.36546 H 4 0.13454 0.00000 0.36496 0.00050 0.36546 H 5 0.13454 0.00000 0.36496 0.00050 0.36546 C 6 -0.24172 0.99973 2.23474 0.00725 3.24172 H 7 0.13454 0.00000 0.36496 0.00050 0.36546 H 8 0.13454 0.00000 0.36496 0.00050 0.36546 H 9 0.13454 0.00000 0.36496 0.00050 0.36546 C 10 -0.24172 0.99973 2.23474 0.00725 3.24172 H 11 0.13454 0.00000 0.36496 0.00050 0.36546 H 12 0.13454 0.00000 0.36496 0.00050 0.36546 H 13 0.13454 0.00000 0.36496 0.00050 0.36546 C 14 -0.24172 0.99973 2.23474 0.00725 3.24172 H 15 0.13454 0.00000 0.36496 0.00050 0.36546 H 16 0.13454 0.00000 0.36496 0.00050 0.36546 H 17 0.13454 0.00000 0.36496 0.00050 0.36546 ======================================================================= * Total * 0.50000 4.99868 15.96336 0.03796 21.00000 Natural Population -------------------------------------------------------- Core 4.99868 ( 99.9736% of 5) Valence 15.96336 ( 99.7710% of 16) Natural Minimal Basis 20.96204 ( 99.8193% of 21) Natural Rydberg Basis 0.03796 ( 0.1807% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.63)2p( 2.02) C 2 [core]2S( 0.56)2p( 1.68) H 3 1S( 0.36) H 4 1S( 0.36) H 5 1S( 0.36) C 6 [core]2S( 0.56)2p( 1.68) H 7 1S( 0.36) H 8 1S( 0.36) H 9 1S( 0.36) C 10 [core]2S( 0.56)2p( 1.68) H 11 1S( 0.36) H 12 1S( 0.36) H 13 1S( 0.36) C 14 [core]2S( 0.56)2p( 1.68) H 15 1S( 0.36) H 16 1S( 0.36) H 17 1S( 0.36) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.91481 0.08519 5 16 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.99867 ( 99.973% of 5) Valence Lewis 15.91614 ( 99.476% of 16) ================== ============================ Total Lewis 20.91481 ( 99.594% of 21) ----------------------------------------------------- Valence non-Lewis 0.06359 ( 0.303% of 21) Rydberg non-Lewis 0.02160 ( 0.103% of 21) ================== ============================ Total non-Lewis 0.08519 ( 0.406% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99226) BD ( 1) N 1 - C 2 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 2 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 2. (0.99226) BD ( 1) N 1 - C 6 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 6 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.5129 -0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 0.0234 0.0000 0.0000 3. (0.99226) BD ( 1) N 1 - C 10 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 10 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.5129 -0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 0.0234 0.0000 0.0000 4. (0.99226) BD ( 1) N 1 - C 14 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 14 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 5. (0.99559) BD ( 1) C 2 - H 3 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 0.4843 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 6. (0.99559) BD ( 1) C 2 - H 4 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 7. (0.99559) BD ( 1) C 2 - H 5 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 -0.5152 0.0246 0.4843 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 8. (0.99559) BD ( 1) C 6 - H 7 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 -0.5152 0.0246 -0.4843 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 9. (0.99559) BD ( 1) C 6 - H 8 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 0.4843 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 10. (0.99559) BD ( 1) C 6 - H 9 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 11. (0.99559) BD ( 1) C 10 - H 11 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 12. (0.99559) BD ( 1) C 10 - H 12 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 0.5152 -0.0246 0.4843 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 13. (0.99559) BD ( 1) C 10 - H 13 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 -0.4843 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 14. (0.99559) BD ( 1) C 14 - H 15 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 -0.4843 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 15. (0.99559) BD ( 1) C 14 - H 16 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 16. (0.99559) BD ( 1) C 14 - H 17 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 0.5152 -0.0246 -0.4843 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 17. (0.99975) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 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 18. (0.99973) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.99973) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (0.99973) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.99973) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00035) RY*( 1) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 1.0000 0.0000 23. (0.00035) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 1.0000 24. (0.00031) RY*( 3) N 1 s(100.00%) 0.0000 0.0014 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 25. (0.00029) RY*( 4) N 1 s( 0.00%)p 1.00( 5.65%)d16.70( 94.35%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2369 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9713 0.0000 0.0000 26. (0.00029) RY*( 5) N 1 s( 0.00%)p 1.00( 5.65%)d16.70( 94.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2369 0.9713 0.0000 0.0000 0.0000 0.0000 27. (0.00029) RY*( 6) N 1 s( 0.00%)p 1.00( 5.65%)d16.70( 94.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2369 0.0000 0.0000 0.0000 0.9713 0.0000 0.0000 0.0000 28. (0.00011) RY*( 7) N 1 s( 0.00%)p 1.00( 94.39%)d 0.06( 5.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9715 0.2368 0.0000 0.0000 0.0000 0.0000 29. (0.00011) RY*( 8) N 1 s( 0.00%)p 1.00( 94.39%)d 0.06( 5.61%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2368 0.0000 0.0000 30. (0.00011) RY*( 9) N 1 s( 0.00%)p 1.00( 94.39%)d 0.06( 5.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9715 0.0000 0.0000 0.0000 0.2368 0.0000 0.0000 0.0000 31. (0.00000) RY*(10) N 1 s(100.00%) 32. (0.00152) RY*( 1) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1957 -0.0030 33. (0.00152) RY*( 2) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1957 34. (0.00072) RY*( 3) C 2 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 35. (0.00013) RY*( 4) C 2 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 36. (0.00000) RY*( 5) C 2 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 37. (0.00001) RY*( 6) C 2 s( 1.33%)p 3.34( 4.44%)d70.80( 94.23%) 38. (0.00001) RY*( 7) C 2 s( 1.35%)p 3.28( 4.43%)d69.77( 94.22%) 39. (0.00001) RY*( 8) C 2 s( 1.46%)p 2.96( 4.33%)d64.37( 94.21%) 40. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 41. (0.00001) RY*(10) C 2 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 42. (0.00025) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0294 -0.0202 43. (0.00003) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00002) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 46. (0.00025) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 0.0294 0.0294 47. (0.00002) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 50. (0.00025) RY*( 1) H 5 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0202 0.0294 51. (0.00002) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 52. (0.00003) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 5 s( 0.26%)p99.99( 99.74%) 54. (0.00152) RY*( 1) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1957 0.0030 55. (0.00152) RY*( 2) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1957 56. (0.00072) RY*( 3) C 6 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 57. (0.00013) RY*( 4) C 6 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 58. (0.00000) RY*( 5) C 6 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 59. (0.00001) RY*( 6) C 6 s( 1.33%)p 3.34( 4.44%)d70.80( 94.23%) 60. (0.00001) RY*( 7) C 6 s( 1.35%)p 3.28( 4.43%)d69.77( 94.22%) 61. (0.00001) RY*( 8) C 6 s( 1.46%)p 2.96( 4.33%)d64.37( 94.21%) 62. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 63. (0.00001) RY*(10) C 6 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 64. (0.00025) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0202 0.0294 65. (0.00002) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00003) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 68. (0.00025) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 -0.0202 69. (0.00003) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00002) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 72. (0.00025) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 -0.0294 0.0294 73. (0.00002) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 74. (0.00003) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 76. (0.00152) RY*( 1) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1957 -0.0030 77. (0.00152) RY*( 2) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1957 78. (0.00072) RY*( 3) C 10 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 79. (0.00013) RY*( 4) C 10 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 80. (0.00000) RY*( 5) C 10 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 81. (0.00001) RY*( 6) C 10 s( 1.33%)p 3.34( 4.44%)d70.80( 94.23%) 82. (0.00001) RY*( 7) C 10 s( 1.35%)p 3.28( 4.43%)d69.77( 94.22%) 83. (0.00001) RY*( 8) C 10 s( 1.46%)p 2.96( 4.33%)d64.37( 94.21%) 84. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 85. (0.00001) RY*(10) C 10 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 86. (0.00025) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 0.0294 -0.0294 87. (0.00002) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00003) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 90. (0.00025) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0202 -0.0294 91. (0.00002) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00003) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 94. (0.00025) RY*( 1) H 13 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 0.0202 95. (0.00003) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 96. (0.00002) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 13 s( 0.26%)p99.99( 99.74%) 98. (0.00152) RY*( 1) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1957 0.0030 99. (0.00152) RY*( 2) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1957 100. (0.00072) RY*( 3) C 14 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 101. (0.00013) RY*( 4) C 14 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 102. (0.00000) RY*( 5) C 14 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 103. (0.00001) RY*( 6) C 14 s( 1.33%)p 3.34( 4.44%)d70.80( 94.23%) 104. (0.00001) RY*( 7) C 14 s( 1.35%)p 3.28( 4.43%)d69.77( 94.22%) 105. (0.00001) RY*( 8) C 14 s( 1.46%)p 2.96( 4.33%)d64.37( 94.21%) 106. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 107. (0.00001) RY*(10) C 14 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 108. (0.00025) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0202 109. (0.00003) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00002) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 112. (0.00025) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 -0.0294 -0.0294 113. (0.00002) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00003) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 116. (0.00025) RY*( 1) H 17 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0202 -0.0294 117. (0.00002) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00003) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 17 s( 0.26%)p99.99( 99.74%) 120. (0.00902) BD*( 1) N 1 - C 2 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 2 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.5129 0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 -0.0234 0.0000 0.0000 121. (0.00902) BD*( 1) N 1 - C 6 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 6 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 122. (0.00902) BD*( 1) N 1 - C 10 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 10 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 123. (0.00902) BD*( 1) N 1 - C 14 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 14 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.5129 0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 -0.0234 0.0000 0.0000 124. (0.00229) BD*( 1) C 2 - H 3 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 -0.4843 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 125. (0.00229) BD*( 1) C 2 - H 4 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 126. (0.00229) BD*( 1) C 2 - H 5 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 0.5152 -0.0246 -0.4843 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 127. (0.00229) BD*( 1) C 6 - H 7 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 0.5152 -0.0246 0.4843 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 128. (0.00229) BD*( 1) C 6 - H 8 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 -0.4843 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 129. (0.00229) BD*( 1) C 6 - H 9 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 130. (0.00229) BD*( 1) C 10 - H 11 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 131. (0.00229) BD*( 1) C 10 - H 12 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 -0.5152 0.0246 -0.4843 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 132. (0.00229) BD*( 1) C 10 - H 13 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 0.4843 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 133. (0.00229) BD*( 1) C 14 - H 15 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 0.4843 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 134. (0.00229) BD*( 1) C 14 - H 16 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 135. (0.00229) BD*( 1) C 14 - H 17 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 -0.5152 0.0246 0.4843 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 55. RY*( 2) C 6 0.64 1.60 0.040 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 10 0.47 1.60 0.035 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 14 0.49 1.60 0.035 1. BD ( 1) N 1 - C 2 /121. BD*( 1) N 1 - C 6 0.33 0.97 0.023 1. BD ( 1) N 1 - C 2 /122. BD*( 1) N 1 - C 10 0.33 0.97 0.023 1. BD ( 1) N 1 - C 2 /123. BD*( 1) N 1 - C 14 0.33 0.97 0.023 1. BD ( 1) N 1 - C 2 /128. BD*( 1) C 6 - H 8 0.54 1.18 0.032 1. BD ( 1) N 1 - C 2 /131. BD*( 1) C 10 - H 12 0.54 1.18 0.032 1. BD ( 1) N 1 - C 2 /134. BD*( 1) C 14 - H 16 0.54 1.18 0.032 2. BD ( 1) N 1 - C 6 / 33. RY*( 2) C 2 0.64 1.60 0.040 2. BD ( 1) N 1 - C 6 / 76. RY*( 1) C 10 0.49 1.60 0.035 2. BD ( 1) N 1 - C 6 / 98. RY*( 1) C 14 0.47 1.60 0.035 2. BD ( 1) N 1 - C 6 /120. BD*( 1) N 1 - C 2 0.33 0.97 0.023 2. BD ( 1) N 1 - C 6 /122. BD*( 1) N 1 - C 10 0.33 0.97 0.023 2. BD ( 1) N 1 - C 6 /123. BD*( 1) N 1 - C 14 0.33 0.97 0.023 2. BD ( 1) N 1 - C 6 /124. BD*( 1) C 2 - H 3 0.54 1.18 0.032 2. BD ( 1) N 1 - C 6 /130. BD*( 1) C 10 - H 11 0.54 1.18 0.032 2. BD ( 1) N 1 - C 6 /135. BD*( 1) C 14 - H 17 0.54 1.18 0.032 3. BD ( 1) N 1 - C 10 / 32. RY*( 1) C 2 0.47 1.60 0.035 3. BD ( 1) N 1 - C 10 / 54. RY*( 1) C 6 0.49 1.60 0.035 3. BD ( 1) N 1 - C 10 / 99. RY*( 2) C 14 0.64 1.60 0.040 3. BD ( 1) N 1 - C 10 /120. BD*( 1) N 1 - C 2 0.33 0.97 0.023 3. BD ( 1) N 1 - C 10 /121. BD*( 1) N 1 - C 6 0.33 0.97 0.023 3. BD ( 1) N 1 - C 10 /123. BD*( 1) N 1 - C 14 0.33 0.97 0.023 3. BD ( 1) N 1 - C 10 /126. BD*( 1) C 2 - H 5 0.54 1.18 0.032 3. BD ( 1) N 1 - C 10 /129. BD*( 1) C 6 - H 9 0.54 1.18 0.032 3. BD ( 1) N 1 - C 10 /133. BD*( 1) C 14 - H 15 0.54 1.18 0.032 4. BD ( 1) N 1 - C 14 / 32. RY*( 1) C 2 0.49 1.60 0.035 4. BD ( 1) N 1 - C 14 / 54. RY*( 1) C 6 0.47 1.60 0.035 4. BD ( 1) N 1 - C 14 / 77. RY*( 2) C 10 0.64 1.60 0.040 4. BD ( 1) N 1 - C 14 /120. BD*( 1) N 1 - C 2 0.33 0.97 0.023 4. BD ( 1) N 1 - C 14 /121. BD*( 1) N 1 - C 6 0.33 0.97 0.023 4. BD ( 1) N 1 - C 14 /122. BD*( 1) N 1 - C 10 0.33 0.97 0.023 4. BD ( 1) N 1 - C 14 /125. BD*( 1) C 2 - H 4 0.54 1.18 0.032 4. BD ( 1) N 1 - C 14 /127. BD*( 1) C 6 - H 7 0.54 1.18 0.032 4. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 0.54 1.18 0.032 5. BD ( 1) C 2 - H 3 /121. BD*( 1) N 1 - C 6 1.31 0.77 0.040 6. BD ( 1) C 2 - H 4 /123. BD*( 1) N 1 - C 14 1.31 0.77 0.040 7. BD ( 1) C 2 - H 5 /122. BD*( 1) N 1 - C 10 1.31 0.77 0.040 8. BD ( 1) C 6 - H 7 /123. BD*( 1) N 1 - C 14 1.31 0.77 0.040 9. BD ( 1) C 6 - H 8 /120. BD*( 1) N 1 - C 2 1.31 0.77 0.040 10. BD ( 1) C 6 - H 9 /122. BD*( 1) N 1 - C 10 1.31 0.77 0.040 11. BD ( 1) C 10 - H 11 /121. BD*( 1) N 1 - C 6 1.31 0.77 0.040 12. BD ( 1) C 10 - H 12 /120. BD*( 1) N 1 - C 2 1.31 0.77 0.040 13. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 1.31 0.77 0.040 14. BD ( 1) C 14 - H 15 /122. BD*( 1) N 1 - C 10 1.31 0.77 0.040 15. BD ( 1) C 14 - H 16 /120. BD*( 1) N 1 - C 2 1.31 0.77 0.040 16. BD ( 1) C 14 - H 17 /121. BD*( 1) N 1 - C 6 1.31 0.77 0.040 17. CR ( 1) N 1 / 34. RY*( 3) C 2 0.39 15.39 0.097 17. CR ( 1) N 1 / 56. RY*( 3) C 6 0.39 15.39 0.097 17. CR ( 1) N 1 / 78. RY*( 3) C 10 0.39 15.39 0.097 17. CR ( 1) N 1 /100. RY*( 3) C 14 0.39 15.39 0.097 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.27 10.76 0.067 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.27 10.76 0.067 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.27 10.76 0.067 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.27 10.76 0.067 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.27 10.76 0.067 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.27 10.76 0.067 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.27 10.76 0.067 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.27 10.76 0.067 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.27 10.76 0.067 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.27 10.76 0.067 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.27 10.76 0.067 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.27 10.76 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 0.99226 -0.90688 55(v),128(v),131(v),134(v) 98(v),76(v),121(g),122(g) 123(g) 2. BD ( 1) N 1 - C 6 0.99226 -0.90688 33(v),124(v),130(v),135(v) 76(v),98(v),120(g),122(g) 123(g) 3. BD ( 1) N 1 - C 10 0.99226 -0.90688 99(v),126(v),129(v),133(v) 54(v),32(v),120(g),121(g) 123(g) 4. BD ( 1) N 1 - C 14 0.99226 -0.90688 77(v),125(v),127(v),132(v) 32(v),54(v),120(g),121(g) 122(g) 5. BD ( 1) C 2 - H 3 0.99559 -0.71141 121(v) 6. BD ( 1) C 2 - H 4 0.99559 -0.71141 123(v) 7. BD ( 1) C 2 - H 5 0.99559 -0.71141 122(v) 8. BD ( 1) C 6 - H 7 0.99559 -0.71141 123(v) 9. BD ( 1) C 6 - H 8 0.99559 -0.71141 120(v) 10. BD ( 1) C 6 - H 9 0.99559 -0.71141 122(v) 11. BD ( 1) C 10 - H 11 0.99559 -0.71141 121(v) 12. BD ( 1) C 10 - H 12 0.99559 -0.71141 120(v) 13. BD ( 1) C 10 - H 13 0.99559 -0.71141 123(v) 14. BD ( 1) C 14 - H 15 0.99559 -0.71141 122(v) 15. BD ( 1) C 14 - H 16 0.99559 -0.71141 120(v) 16. BD ( 1) C 14 - H 17 0.99559 -0.71141 121(v) 17. CR ( 1) N 1 0.99975 -14.47987 34(v),56(v),78(v),100(v) 18. CR ( 1) C 2 0.99973 -10.29153 42(v),46(v),50(v) 19. CR ( 1) C 6 0.99973 -10.29153 64(v),68(v),72(v) 20. CR ( 1) C 10 0.99973 -10.29153 86(v),90(v),94(v) 21. CR ( 1) C 14 0.99973 -10.29153 108(v),112(v),116(v) 22. RY*( 1) N 1 0.00035 1.71277 23. RY*( 2) N 1 0.00035 1.71277 24. RY*( 3) N 1 0.00031 1.57221 25. RY*( 4) N 1 0.00029 2.12514 26. RY*( 5) N 1 0.00029 2.12514 27. RY*( 6) N 1 0.00029 2.12514 28. RY*( 7) N 1 0.00011 0.78900 29. RY*( 8) N 1 0.00011 0.78900 30. RY*( 9) N 1 0.00011 0.78900 31. RY*( 10) N 1 0.00000 3.84437 32. RY*( 1) C 2 0.00152 0.69103 33. RY*( 2) C 2 0.00152 0.69103 34. RY*( 3) C 2 0.00072 0.91442 35. RY*( 4) C 2 0.00013 0.83211 36. RY*( 5) C 2 0.00000 3.92953 37. RY*( 6) C 2 0.00001 2.14745 38. RY*( 7) C 2 0.00001 2.14691 39. RY*( 8) C 2 0.00001 2.14320 40. RY*( 9) C 2 0.00001 1.83152 41. RY*( 10) C 2 0.00001 1.83151 42. RY*( 1) H 3 0.00025 0.46986 43. RY*( 2) H 3 0.00003 2.17027 44. RY*( 3) H 3 0.00002 2.15979 45. RY*( 4) H 3 0.00000 2.77204 46. RY*( 1) H 4 0.00025 0.46986 47. RY*( 2) H 4 0.00002 2.15979 48. RY*( 3) H 4 0.00003 2.17027 49. RY*( 4) H 4 0.00000 2.77204 50. RY*( 1) H 5 0.00025 0.46986 51. RY*( 2) H 5 0.00002 2.15979 52. RY*( 3) H 5 0.00003 2.17027 53. RY*( 4) H 5 0.00000 2.77204 54. RY*( 1) C 6 0.00152 0.69103 55. RY*( 2) C 6 0.00152 0.69103 56. RY*( 3) C 6 0.00072 0.91442 57. RY*( 4) C 6 0.00013 0.83211 58. RY*( 5) C 6 0.00000 3.92953 59. RY*( 6) C 6 0.00001 2.14745 60. RY*( 7) C 6 0.00001 2.14691 61. RY*( 8) C 6 0.00001 2.14320 62. RY*( 9) C 6 0.00001 1.83152 63. RY*( 10) C 6 0.00001 1.83151 64. RY*( 1) H 7 0.00025 0.46986 65. RY*( 2) H 7 0.00002 2.15979 66. RY*( 3) H 7 0.00003 2.17027 67. RY*( 4) H 7 0.00000 2.77204 68. RY*( 1) H 8 0.00025 0.46986 69. RY*( 2) H 8 0.00003 2.17027 70. RY*( 3) H 8 0.00002 2.15979 71. RY*( 4) H 8 0.00000 2.77204 72. RY*( 1) H 9 0.00025 0.46986 73. RY*( 2) H 9 0.00002 2.15979 74. RY*( 3) H 9 0.00003 2.17027 75. RY*( 4) H 9 0.00000 2.77204 76. RY*( 1) C 10 0.00152 0.69103 77. RY*( 2) C 10 0.00152 0.69103 78. RY*( 3) C 10 0.00072 0.91442 79. RY*( 4) C 10 0.00013 0.83211 80. RY*( 5) C 10 0.00000 3.92953 81. RY*( 6) C 10 0.00001 2.14745 82. RY*( 7) C 10 0.00001 2.14691 83. RY*( 8) C 10 0.00001 2.14320 84. RY*( 9) C 10 0.00001 1.83152 85. RY*( 10) C 10 0.00001 1.83151 86. RY*( 1) H 11 0.00025 0.46986 87. RY*( 2) H 11 0.00002 2.15979 88. RY*( 3) H 11 0.00003 2.17027 89. RY*( 4) H 11 0.00000 2.77204 90. RY*( 1) H 12 0.00025 0.46986 91. RY*( 2) H 12 0.00002 2.15979 92. RY*( 3) H 12 0.00003 2.17027 93. RY*( 4) H 12 0.00000 2.77204 94. RY*( 1) H 13 0.00025 0.46986 95. RY*( 2) H 13 0.00003 2.17027 96. RY*( 3) H 13 0.00002 2.15979 97. RY*( 4) H 13 0.00000 2.77204 98. RY*( 1) C 14 0.00152 0.69103 99. RY*( 2) C 14 0.00152 0.69103 100. RY*( 3) C 14 0.00072 0.91442 101. RY*( 4) C 14 0.00013 0.83211 102. RY*( 5) C 14 0.00000 3.92953 103. RY*( 6) C 14 0.00001 2.14745 104. RY*( 7) C 14 0.00001 2.14691 105. RY*( 8) C 14 0.00001 2.14320 106. RY*( 9) C 14 0.00001 1.83152 107. RY*( 10) C 14 0.00001 1.83151 108. RY*( 1) H 15 0.00025 0.46986 109. RY*( 2) H 15 0.00003 2.17027 110. RY*( 3) H 15 0.00002 2.15979 111. RY*( 4) H 15 0.00000 2.77204 112. RY*( 1) H 16 0.00025 0.46986 113. RY*( 2) H 16 0.00002 2.15979 114. RY*( 3) H 16 0.00003 2.17027 115. RY*( 4) H 16 0.00000 2.77204 116. RY*( 1) H 17 0.00025 0.46986 117. RY*( 2) H 17 0.00002 2.15979 118. RY*( 3) H 17 0.00003 2.17027 119. RY*( 4) H 17 0.00000 2.77204 120. BD*( 1) N 1 - C 2 0.00902 0.06154 121. BD*( 1) N 1 - C 6 0.00902 0.06154 122. BD*( 1) N 1 - C 10 0.00902 0.06154 123. BD*( 1) N 1 - C 14 0.00902 0.06154 124. BD*( 1) C 2 - H 3 0.00229 0.27777 125. BD*( 1) C 2 - H 4 0.00229 0.27777 126. BD*( 1) C 2 - H 5 0.00229 0.27777 127. BD*( 1) C 6 - H 7 0.00229 0.27777 128. BD*( 1) C 6 - H 8 0.00229 0.27777 129. BD*( 1) C 6 - H 9 0.00229 0.27777 130. BD*( 1) C 10 - H 11 0.00229 0.27777 131. BD*( 1) C 10 - H 12 0.00229 0.27777 132. BD*( 1) C 10 - H 13 0.00229 0.27777 133. BD*( 1) C 14 - H 15 0.00229 0.27777 134. BD*( 1) C 14 - H 16 0.00229 0.27777 135. BD*( 1) C 14 - H 17 0.00229 0.27777 ------------------------------- Total Lewis 20.91481 ( 99.5943%) Valence non-Lewis 0.06359 ( 0.3028%) Rydberg non-Lewis 0.02160 ( 0.1029%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 0.50000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0007 0.0007 0.0007 34.8305 34.8305 34.8305 Low frequencies --- 217.4553 316.5611 316.5611 Diagonal vibrational polarizability: 1.3865241 1.3865241 1.3865241 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 217.4553 316.4824 316.4824 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0281 0.0610 0.0610 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.02 0.00 -0.02 3 1 -0.20 0.20 0.00 -0.19 0.19 -0.03 0.23 -0.23 -0.03 4 1 0.00 -0.20 0.20 0.00 -0.16 0.16 0.03 0.23 -0.23 5 1 0.20 0.00 -0.20 0.19 0.03 -0.20 -0.20 0.00 0.20 6 6 0.00 0.00 0.00 0.00 0.02 0.02 0.02 0.00 0.02 7 1 -0.20 0.00 -0.20 0.19 0.03 0.20 -0.20 0.00 -0.20 8 1 0.20 -0.20 0.00 -0.19 0.19 0.03 0.23 -0.23 0.03 9 1 0.00 0.20 0.20 0.00 -0.16 -0.16 0.03 0.23 0.23 10 6 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.00 0.02 11 1 0.00 -0.20 -0.20 0.00 0.20 0.20 -0.03 0.19 0.20 12 1 -0.20 0.00 0.20 0.23 -0.03 -0.23 0.16 0.00 -0.16 13 1 0.20 0.20 0.00 -0.23 -0.23 -0.03 -0.19 -0.19 0.03 14 6 0.00 0.00 0.00 0.00 -0.02 0.02 -0.02 0.00 -0.02 15 1 -0.20 -0.20 0.00 -0.23 -0.23 0.03 -0.19 -0.19 -0.03 16 1 0.00 0.20 -0.20 0.00 0.20 -0.20 -0.03 0.19 -0.20 17 1 0.20 0.00 0.20 0.23 -0.03 0.23 0.16 0.00 0.16 4 5 6 T1 E E Frequencies -- 316.4824 363.4439 363.4439 Red. masses -- 1.0333 2.3580 2.3580 Frc consts -- 0.0610 0.1835 0.1835 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.02 0.00 -0.12 0.12 0.00 -0.07 -0.07 0.14 3 1 0.18 -0.18 0.00 -0.17 0.17 0.00 0.01 0.01 0.30 4 1 -0.03 0.22 -0.21 -0.26 0.08 -0.09 -0.15 -0.15 0.14 5 1 -0.22 0.03 0.21 -0.08 0.26 0.09 -0.15 -0.15 0.15 6 6 0.02 -0.02 0.00 0.12 -0.12 0.00 0.07 0.07 0.14 7 1 0.22 -0.03 0.21 0.08 -0.26 0.09 0.15 0.15 0.15 8 1 -0.18 0.18 0.00 0.17 -0.17 0.00 -0.01 -0.01 0.30 9 1 0.03 -0.22 -0.21 0.26 -0.08 -0.09 0.15 0.15 0.14 10 6 -0.02 -0.02 0.00 0.12 0.12 0.00 0.07 -0.07 -0.14 11 1 -0.03 -0.21 -0.21 0.26 0.08 0.09 0.15 -0.15 -0.14 12 1 -0.21 -0.03 0.21 0.08 0.26 -0.09 0.15 -0.15 -0.15 13 1 0.18 0.18 0.00 0.17 0.17 0.00 -0.01 0.01 -0.30 14 6 0.02 0.02 0.00 -0.12 -0.12 0.00 -0.07 0.07 -0.14 15 1 -0.18 -0.18 0.00 -0.17 -0.17 0.00 0.01 -0.01 -0.30 16 1 0.03 0.22 -0.21 -0.26 -0.08 0.09 -0.15 0.15 -0.14 17 1 0.22 0.03 0.21 -0.08 -0.26 -0.09 -0.15 0.15 -0.15 7 8 9 T2 T2 T2 Frequencies -- 457.7140 457.7140 457.7140 Red. masses -- 2.3735 2.3735 2.3735 Frc consts -- 0.2930 0.2930 0.2930 IR Inten -- 0.2634 0.2634 0.2634 Atom AN X Y Z X Y Z X Y Z 1 7 -0.06 0.14 -0.01 0.13 0.06 -0.02 0.01 0.01 0.15 2 6 0.10 -0.07 0.06 0.01 0.08 0.15 0.12 0.12 0.00 3 1 0.20 -0.11 0.11 0.06 0.18 0.29 0.02 0.02 -0.18 4 1 0.26 -0.04 0.19 -0.15 -0.03 0.09 0.20 0.21 -0.01 5 1 0.01 -0.29 -0.08 -0.05 0.07 0.20 0.21 0.20 -0.01 6 6 0.11 -0.06 -0.06 0.04 0.11 -0.14 -0.10 -0.10 -0.04 7 1 0.03 -0.27 0.08 0.00 0.12 -0.19 -0.21 -0.20 -0.05 8 1 0.20 -0.11 -0.09 0.06 0.18 -0.23 0.01 0.01 -0.26 9 1 0.28 -0.02 -0.19 -0.10 0.02 -0.09 -0.20 -0.21 -0.05 10 6 -0.10 0.03 -0.14 -0.07 -0.09 0.06 0.10 -0.12 -0.02 11 1 -0.10 -0.01 -0.19 -0.31 0.01 -0.07 0.16 -0.21 -0.05 12 1 -0.01 -0.11 -0.09 -0.05 -0.25 0.19 0.21 -0.24 -0.01 13 1 -0.18 0.06 -0.25 -0.11 -0.20 0.13 -0.02 -0.03 -0.22 14 6 -0.09 0.02 0.15 -0.05 -0.12 -0.05 -0.12 0.10 -0.02 15 1 -0.18 0.06 0.27 -0.11 -0.20 -0.08 -0.03 -0.01 -0.22 16 1 -0.08 -0.03 0.20 -0.26 -0.04 0.08 -0.24 0.21 -0.01 17 1 0.02 -0.13 0.09 0.00 -0.29 -0.19 -0.21 0.16 -0.05 10 11 12 A1 T2 T2 Frequencies -- 735.8858 943.1910 943.1910 Red. masses -- 4.0388 2.6882 2.6882 Frc consts -- 1.2886 1.4090 1.4090 IR Inten -- 0.0000 21.4193 21.4193 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.06 0.06 0.22 -0.12 0.20 -0.03 2 6 -0.15 -0.15 -0.15 -0.13 -0.13 -0.09 -0.05 0.03 -0.03 3 1 -0.15 -0.15 -0.13 -0.20 -0.20 -0.22 0.12 -0.05 0.06 4 1 -0.13 -0.15 -0.15 0.03 0.02 -0.06 0.21 0.08 0.20 5 1 -0.15 -0.13 -0.15 0.01 0.03 -0.07 -0.19 -0.29 -0.24 6 6 0.15 0.15 -0.15 0.06 0.06 0.02 -0.08 0.01 0.04 7 1 0.15 0.13 -0.15 -0.15 -0.13 0.01 -0.17 -0.27 0.24 8 1 0.15 0.15 -0.13 0.23 0.22 -0.31 0.07 -0.10 0.00 9 1 0.13 0.15 -0.15 -0.13 -0.15 0.00 0.23 0.10 -0.19 10 6 0.15 -0.15 0.15 -0.08 0.11 -0.04 0.12 -0.10 0.14 11 1 0.13 -0.15 0.15 -0.01 -0.03 -0.11 0.06 -0.13 0.04 12 1 0.15 -0.13 0.15 0.13 -0.18 0.05 0.20 -0.19 0.15 13 1 0.15 -0.15 0.13 -0.24 0.18 -0.26 -0.03 -0.01 -0.09 14 6 -0.15 0.15 0.15 0.11 -0.08 -0.04 0.10 -0.07 -0.13 15 1 -0.15 0.15 0.13 0.18 -0.24 -0.26 -0.08 0.04 0.15 16 1 -0.13 0.15 0.15 -0.17 0.13 0.05 0.08 -0.15 -0.04 17 1 -0.15 0.13 0.15 -0.03 -0.02 -0.11 0.22 -0.20 -0.14 13 14 15 T2 T1 T1 Frequencies -- 943.1910 1080.3790 1080.3790 Red. masses -- 2.6882 1.1939 1.1939 Frc consts -- 1.4090 0.8211 0.8211 IR Inten -- 21.4193 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.19 0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.06 -0.11 0.01 0.04 -0.06 0.04 -0.01 -0.03 3 1 0.09 0.14 0.21 0.24 0.16 0.27 0.06 0.19 0.17 4 1 -0.22 -0.23 -0.13 -0.05 -0.15 0.08 -0.22 -0.19 -0.13 5 1 -0.16 -0.09 -0.02 -0.24 -0.22 -0.08 -0.06 0.05 0.13 6 6 -0.11 -0.14 0.14 0.01 0.04 0.06 0.04 -0.01 0.03 7 1 -0.10 -0.03 0.04 -0.24 -0.22 0.08 -0.06 0.05 -0.13 8 1 -0.07 -0.02 -0.01 0.24 0.16 -0.27 0.06 0.19 -0.17 9 1 -0.16 -0.17 0.16 -0.05 -0.15 -0.08 -0.22 -0.19 0.13 10 6 0.05 0.03 -0.02 -0.01 -0.04 -0.03 -0.04 0.01 0.06 11 1 -0.30 0.20 -0.21 0.05 0.06 0.13 0.22 -0.24 0.08 12 1 0.04 -0.17 0.19 -0.19 0.22 -0.13 0.15 -0.05 -0.08 13 1 0.01 -0.17 0.13 0.19 -0.06 0.17 -0.16 0.24 -0.27 14 6 -0.02 0.10 0.05 -0.01 -0.04 0.03 -0.04 0.01 -0.06 15 1 -0.15 -0.01 0.07 0.19 -0.06 -0.17 -0.16 0.24 0.27 16 1 -0.24 0.14 0.24 0.05 0.06 -0.13 0.22 -0.24 -0.08 17 1 0.11 -0.23 -0.16 -0.19 0.22 0.13 0.15 -0.05 0.08 16 17 18 T1 E E Frequencies -- 1080.3790 1187.8209 1187.8209 Red. masses -- 1.1939 1.3018 1.3018 Frc consts -- 0.8211 1.0822 1.0822 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 -0.05 0.00 -0.03 -0.03 0.07 -0.06 0.06 0.00 3 1 -0.11 0.11 0.00 -0.19 -0.20 -0.25 0.11 -0.11 0.00 4 1 -0.23 -0.11 -0.22 0.12 0.19 0.00 0.21 0.11 0.23 5 1 0.11 0.23 0.22 0.19 0.12 0.00 -0.11 -0.21 -0.23 6 6 -0.05 0.05 0.00 0.03 0.03 0.07 0.06 -0.06 0.00 7 1 -0.11 -0.23 0.22 -0.19 -0.12 0.00 0.11 0.21 -0.23 8 1 0.11 -0.11 0.00 0.19 0.20 -0.25 -0.11 0.11 0.00 9 1 0.23 0.11 -0.22 -0.12 -0.19 0.00 -0.21 -0.11 0.23 10 6 0.05 0.05 0.00 0.03 -0.03 -0.07 0.06 0.06 0.00 11 1 -0.23 0.11 -0.22 -0.12 0.19 0.00 -0.21 0.11 -0.23 12 1 0.11 -0.23 0.22 -0.19 0.12 0.00 0.11 -0.21 0.23 13 1 -0.11 -0.11 0.00 0.19 -0.20 0.25 -0.11 -0.11 0.00 14 6 -0.05 -0.05 0.00 -0.03 0.03 -0.07 -0.06 -0.06 0.00 15 1 0.11 0.11 0.00 -0.19 0.20 0.25 0.11 0.11 0.00 16 1 0.23 -0.11 -0.22 0.12 -0.19 0.00 0.21 -0.11 -0.23 17 1 -0.11 0.23 0.22 0.19 -0.12 0.00 -0.11 0.21 0.23 19 20 21 T2 T2 T2 Frequencies -- 1305.7449 1305.7449 1305.7449 Red. masses -- 2.0703 2.0703 2.0703 Frc consts -- 2.0797 2.0797 2.0797 IR Inten -- 1.0710 1.0710 1.0710 Atom AN X Y Z X Y Z X Y Z 1 7 -0.16 0.16 -0.01 -0.10 -0.09 0.18 0.12 0.13 0.14 2 6 0.08 -0.08 0.00 0.05 0.04 -0.09 -0.04 -0.04 -0.05 3 1 -0.21 0.20 -0.01 0.20 0.21 0.23 0.02 0.02 0.07 4 1 -0.20 -0.07 -0.28 -0.13 -0.28 0.06 0.05 0.00 0.01 5 1 0.08 0.21 0.28 -0.28 -0.12 0.08 0.00 0.06 0.02 6 6 0.08 -0.08 0.00 0.03 0.02 -0.06 -0.05 -0.05 -0.07 7 1 0.07 0.20 -0.28 0.07 -0.02 0.03 0.27 0.13 0.06 8 1 -0.20 0.21 -0.01 -0.08 -0.07 0.12 -0.20 -0.19 0.21 9 1 -0.21 -0.08 0.28 -0.03 0.07 0.04 0.13 0.27 0.07 10 6 0.06 -0.06 -0.01 0.06 0.04 -0.08 -0.05 -0.07 -0.06 11 1 -0.11 0.17 0.03 -0.18 0.23 -0.12 0.12 0.08 0.26 12 1 -0.17 0.12 0.03 -0.13 -0.07 0.23 -0.20 0.20 -0.18 13 1 0.11 -0.10 0.08 0.02 -0.27 0.18 0.27 0.05 0.14 14 6 0.06 -0.06 0.02 0.04 0.06 -0.07 -0.07 -0.05 -0.06 15 1 0.12 -0.11 -0.09 -0.26 0.01 0.18 0.05 0.27 0.14 16 1 -0.12 0.18 -0.04 -0.08 -0.12 0.22 0.20 -0.20 -0.18 17 1 -0.18 0.12 -0.03 0.22 -0.17 -0.12 0.07 0.12 0.26 22 23 24 T2 T2 T2 Frequencies -- 1455.8482 1455.8482 1455.8482 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4266 1.4266 1.4266 IR Inten -- 5.9152 5.9152 5.9152 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.03 0.00 0.03 0.03 0.00 0.00 0.00 -0.04 2 6 -0.01 0.00 0.00 0.04 0.04 0.04 -0.03 -0.03 -0.02 3 1 0.03 -0.01 0.02 -0.17 -0.17 -0.35 0.10 0.10 0.22 4 1 0.03 0.01 0.03 -0.34 -0.15 -0.17 0.24 0.13 0.10 5 1 0.01 0.01 -0.01 -0.15 -0.34 -0.17 0.13 0.24 0.10 6 6 -0.01 0.00 0.00 0.04 0.04 -0.04 0.03 0.03 -0.03 7 1 0.01 0.00 0.01 -0.14 -0.33 0.16 -0.13 -0.25 0.11 8 1 0.03 -0.01 -0.02 -0.16 -0.16 0.34 -0.11 -0.11 0.24 9 1 0.03 0.01 -0.03 -0.33 -0.14 0.16 -0.25 -0.13 0.11 10 6 0.04 -0.04 0.04 0.00 -0.01 0.00 -0.03 0.03 -0.02 11 1 -0.33 0.15 -0.17 -0.01 0.01 0.01 0.24 -0.13 0.10 12 1 -0.15 0.33 -0.16 -0.01 0.03 -0.03 0.13 -0.24 0.10 13 1 -0.17 0.16 -0.34 0.01 0.03 -0.02 0.10 -0.10 0.23 14 6 0.04 -0.04 -0.04 0.00 -0.01 0.00 0.03 -0.03 -0.02 15 1 -0.17 0.16 0.34 0.01 0.03 0.01 -0.10 0.10 0.23 16 1 -0.33 0.15 0.17 0.00 0.00 -0.01 -0.24 0.13 0.10 17 1 -0.15 0.33 0.17 0.00 0.02 0.02 -0.13 0.24 0.10 25 26 27 T1 T1 T1 Frequencies -- 1489.8148 1489.8148 1489.8148 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3647 1.3647 1.3647 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 0.02 0.00 0.02 -0.02 0.02 -0.02 0.00 3 1 0.17 -0.05 0.15 0.06 -0.17 -0.14 -0.27 0.27 0.00 4 1 -0.14 0.09 -0.20 0.00 -0.24 0.24 0.15 0.20 -0.08 5 1 0.25 -0.01 -0.26 -0.07 0.13 0.18 -0.19 -0.15 0.06 6 6 -0.02 0.00 -0.02 0.00 0.02 0.02 -0.02 0.02 0.00 7 1 0.27 0.00 0.27 -0.04 0.15 -0.17 0.18 0.13 0.07 8 1 0.19 -0.07 -0.15 0.10 -0.21 0.14 0.24 -0.24 0.00 9 1 -0.15 0.07 0.20 -0.02 -0.26 -0.25 -0.14 -0.17 -0.06 10 6 0.02 0.00 -0.02 0.00 -0.02 -0.02 0.02 0.02 0.00 11 1 0.15 0.05 0.17 0.02 0.24 0.26 0.14 -0.21 -0.09 12 1 -0.26 0.01 0.25 -0.09 -0.13 0.20 -0.17 0.15 0.04 13 1 -0.20 -0.09 -0.14 0.04 0.16 -0.15 -0.25 -0.26 0.02 14 6 0.02 0.00 0.02 0.00 -0.02 0.02 -0.02 -0.02 0.00 15 1 -0.18 -0.07 0.14 0.08 0.20 0.15 0.26 0.24 -0.02 16 1 0.14 0.06 -0.17 0.00 0.27 -0.27 -0.15 0.16 -0.04 17 1 -0.24 0.00 -0.24 -0.07 -0.15 -0.19 0.20 -0.13 0.09 28 29 30 E E A1 Frequencies -- 1504.1547 1504.1547 1509.3541 Red. masses -- 1.0342 1.0342 1.1745 Frc consts -- 1.3786 1.3786 1.5765 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.02 0.00 0.01 0.01 -0.02 0.04 0.04 0.04 3 1 0.25 -0.25 0.00 -0.08 -0.08 -0.17 -0.11 -0.11 -0.24 4 1 -0.15 -0.19 0.06 0.09 -0.18 0.26 -0.24 -0.11 -0.11 5 1 0.19 0.15 -0.06 -0.18 0.08 0.26 -0.11 -0.24 -0.11 6 6 0.02 -0.02 0.00 -0.01 -0.01 -0.02 -0.04 -0.04 0.04 7 1 -0.19 -0.15 -0.06 0.18 -0.08 0.26 0.11 0.24 -0.11 8 1 -0.25 0.25 0.00 0.08 0.08 -0.17 0.11 0.11 -0.24 9 1 0.15 0.19 0.06 -0.09 0.18 0.26 0.24 0.11 -0.11 10 6 0.02 0.02 0.00 -0.01 0.01 0.02 -0.04 0.04 -0.04 11 1 0.15 -0.19 -0.06 -0.09 -0.18 -0.26 0.24 -0.11 0.11 12 1 -0.19 0.15 0.06 0.18 0.08 -0.26 0.11 -0.24 0.11 13 1 -0.25 -0.25 0.00 0.08 -0.08 0.17 0.11 -0.11 0.24 14 6 -0.02 -0.02 0.00 0.01 -0.01 0.02 0.04 -0.04 -0.04 15 1 0.25 0.25 0.00 -0.08 0.08 0.17 -0.11 0.11 0.24 16 1 -0.15 0.19 -0.06 0.09 0.18 -0.26 -0.24 0.11 0.11 17 1 0.19 -0.15 0.06 -0.18 -0.08 -0.26 -0.11 0.24 0.11 31 32 33 T2 T2 T2 Frequencies -- 1534.6316 1534.6316 1534.6316 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4678 1.4678 1.4678 IR Inten -- 53.1777 53.1777 53.1777 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.02 0.04 -0.04 0.04 0.00 -0.03 -0.03 -0.03 2 6 -0.01 -0.01 0.02 -0.02 0.02 0.00 0.01 0.01 0.00 3 1 0.11 0.11 0.23 0.29 -0.30 0.00 -0.01 -0.01 -0.03 4 1 -0.11 0.20 -0.30 -0.20 -0.24 0.06 0.02 -0.02 0.05 5 1 0.20 -0.11 -0.30 0.24 0.20 -0.05 -0.03 0.02 0.05 6 6 0.01 0.01 0.00 -0.02 0.02 0.00 -0.01 -0.01 -0.02 7 1 -0.03 0.03 -0.06 0.24 0.20 0.06 0.20 -0.11 0.30 8 1 -0.01 -0.02 0.04 0.29 -0.29 0.00 0.11 0.11 -0.23 9 1 0.02 -0.03 -0.06 -0.20 -0.24 -0.05 -0.11 0.20 0.30 10 6 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 -0.01 11 1 -0.21 0.05 -0.15 -0.06 -0.12 -0.17 -0.08 0.29 0.22 12 1 0.28 -0.07 -0.22 0.12 0.06 -0.17 0.06 -0.21 0.14 13 1 0.27 0.14 0.13 0.07 -0.07 0.13 0.15 0.27 -0.13 14 6 0.00 -0.02 0.01 0.00 0.00 -0.02 -0.02 0.00 -0.01 15 1 0.14 0.26 0.13 0.07 -0.07 -0.14 0.27 0.15 -0.13 16 1 -0.07 0.28 -0.22 -0.06 -0.12 0.18 -0.21 0.06 0.14 17 1 0.05 -0.21 -0.15 0.12 0.06 0.18 0.28 -0.08 0.21 34 35 36 T2 T2 T2 Frequencies -- 3088.0633 3088.0633 3088.0633 Red. masses -- 1.0300 1.0300 1.0300 Frc consts -- 5.7873 5.7873 5.7873 IR Inten -- 1.0720 1.0720 1.0720 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.02 0.02 0.02 -0.01 -0.01 -0.01 3 1 -0.07 -0.07 0.07 -0.22 -0.22 0.23 0.16 0.16 -0.17 4 1 0.08 -0.07 -0.07 0.23 -0.22 -0.22 -0.17 0.16 0.16 5 1 -0.07 0.07 -0.07 -0.22 0.24 -0.22 0.16 -0.17 0.16 6 6 0.00 0.01 -0.01 0.02 0.02 -0.02 0.01 0.01 -0.01 7 1 -0.07 0.07 0.07 -0.22 0.23 0.22 -0.16 0.17 0.16 8 1 -0.07 -0.07 -0.07 -0.22 -0.22 -0.23 -0.17 -0.17 -0.18 9 1 0.08 -0.07 0.07 0.23 -0.22 0.22 0.17 -0.16 0.16 10 6 0.02 -0.02 0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.01 11 1 0.24 0.22 -0.22 -0.07 -0.07 0.07 -0.17 -0.16 0.16 12 1 -0.22 -0.23 -0.22 0.07 0.08 0.07 0.16 0.17 0.16 13 1 -0.22 0.22 0.23 0.07 -0.07 -0.07 0.17 -0.17 -0.18 14 6 0.02 -0.02 -0.02 -0.01 0.00 0.01 0.01 -0.01 -0.01 15 1 -0.22 0.22 -0.23 0.07 -0.07 0.07 -0.17 0.17 -0.18 16 1 0.23 0.22 0.22 -0.07 -0.07 -0.07 0.17 0.16 0.16 17 1 -0.22 -0.23 0.22 0.07 0.08 -0.07 -0.16 -0.17 0.16 37 38 39 A1 T1 T1 Frequencies -- 3095.2474 3190.0390 3190.0390 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8264 6.6478 6.6478 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 -0.03 0.00 0.04 0.00 0.03 -0.03 3 1 -0.16 -0.16 0.17 0.22 0.22 -0.23 -0.18 -0.17 0.18 4 1 0.17 -0.16 -0.16 0.21 -0.20 -0.20 0.03 -0.02 -0.03 5 1 -0.16 0.17 -0.16 -0.03 0.02 -0.02 0.21 -0.22 0.20 6 6 -0.01 -0.01 0.01 -0.03 0.00 -0.04 0.00 0.03 0.03 7 1 0.16 -0.17 -0.16 -0.03 0.02 0.02 0.19 -0.20 -0.19 8 1 0.16 0.16 0.17 0.22 0.22 0.23 -0.18 -0.17 -0.18 9 1 -0.17 0.16 -0.16 0.21 -0.20 0.20 0.02 -0.01 0.02 10 6 -0.01 0.01 -0.01 0.03 0.00 -0.03 0.00 -0.03 -0.04 11 1 -0.17 -0.16 0.16 -0.21 -0.20 0.20 -0.02 -0.02 0.01 12 1 0.16 0.17 0.16 -0.02 -0.02 -0.03 0.21 0.22 0.20 13 1 0.16 -0.16 -0.17 -0.17 0.18 0.18 -0.22 0.22 0.23 14 6 0.01 -0.01 -0.01 0.03 0.00 0.03 0.00 -0.03 0.04 15 1 -0.16 0.16 -0.17 -0.17 0.18 -0.18 -0.22 0.22 -0.23 16 1 0.17 0.16 0.16 -0.21 -0.20 -0.20 -0.03 -0.03 -0.02 17 1 -0.16 -0.17 0.16 -0.02 -0.02 0.03 0.19 0.20 -0.19 40 41 42 T1 E E Frequencies -- 3190.0390 3190.8736 3190.8736 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6478 6.6587 6.6587 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 0.00 0.03 -0.03 0.00 0.02 0.02 -0.04 3 1 0.00 0.01 -0.01 0.01 0.00 0.00 -0.23 -0.23 0.24 4 1 0.21 -0.20 -0.20 -0.21 0.20 0.20 -0.12 0.12 0.11 5 1 0.19 -0.20 0.20 -0.20 0.21 -0.20 0.12 -0.12 0.11 6 6 0.03 -0.04 0.00 -0.03 0.03 0.00 -0.02 -0.02 -0.04 7 1 -0.20 0.22 0.21 0.20 -0.21 -0.20 -0.12 0.12 0.11 8 1 0.01 0.00 0.01 -0.01 0.00 0.00 0.23 0.23 0.24 9 1 -0.21 0.20 -0.20 0.21 -0.20 0.20 0.12 -0.12 0.11 10 6 -0.03 -0.03 0.00 -0.03 -0.03 0.00 -0.02 0.02 0.04 11 1 0.21 0.20 -0.20 0.21 0.20 -0.20 0.12 0.12 -0.11 12 1 0.19 0.20 0.20 0.20 0.21 0.20 -0.12 -0.12 -0.11 13 1 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.23 -0.23 -0.24 14 6 0.03 0.04 0.00 0.03 0.03 0.00 0.02 -0.02 0.04 15 1 0.01 0.00 0.01 0.01 0.00 0.00 -0.23 0.23 -0.24 16 1 -0.21 -0.20 -0.20 -0.21 -0.20 -0.20 -0.12 -0.12 -0.11 17 1 -0.20 -0.22 0.21 -0.20 -0.21 0.20 0.12 0.12 -0.11 43 44 45 T2 T2 T2 Frequencies -- 3195.0138 3195.0138 3195.0138 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6686 6.6686 6.6686 IR Inten -- 0.7815 0.7815 0.7815 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.04 -0.02 0.04 -0.02 -0.02 -0.02 -0.02 0.04 3 1 -0.13 -0.13 0.14 -0.10 -0.11 0.11 0.23 0.23 -0.24 4 1 0.10 -0.09 -0.10 -0.25 0.24 0.24 0.12 -0.12 -0.12 5 1 0.21 -0.23 0.21 -0.14 0.15 -0.15 -0.12 0.12 -0.11 6 6 -0.02 0.04 0.02 0.04 -0.02 0.02 0.02 0.02 0.04 7 1 0.21 -0.23 -0.21 -0.14 0.15 0.15 0.12 -0.12 -0.11 8 1 -0.13 -0.13 -0.14 -0.10 -0.11 -0.11 -0.23 -0.23 -0.24 9 1 0.10 -0.09 0.10 -0.25 0.24 -0.24 -0.12 0.12 -0.11 10 6 0.02 0.04 0.02 0.04 0.02 -0.02 -0.02 0.02 0.04 11 1 -0.15 -0.14 0.15 -0.22 -0.21 0.21 0.12 0.12 -0.12 12 1 -0.24 -0.25 -0.24 -0.09 -0.10 -0.10 -0.12 -0.12 -0.11 13 1 0.11 -0.10 -0.11 -0.12 0.13 0.13 0.23 -0.23 -0.24 14 6 0.02 0.04 -0.02 0.04 0.02 0.02 0.02 -0.02 0.04 15 1 0.11 -0.10 0.11 -0.13 0.14 -0.14 -0.23 0.23 -0.24 16 1 -0.15 -0.14 -0.15 -0.23 -0.22 -0.21 -0.12 -0.12 -0.11 17 1 -0.24 -0.25 0.24 -0.09 -0.10 0.10 0.12 0.12 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.85175 390.85175 390.85175 X 0.64018 0.76822 0.00000 Y 0.76822 -0.64018 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22160 0.22160 0.22160 Rotational constants (GHZ): 4.61746 4.61746 4.61746 Zero-point vibrational energy 431979.3 (Joules/Mol) 103.24552 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 312.87 455.35 455.35 455.35 522.91 (Kelvin) 522.91 658.55 658.55 658.55 1058.77 1357.04 1357.04 1357.04 1554.42 1554.42 1554.42 1709.01 1709.01 1878.67 1878.67 1878.67 2094.64 2094.64 2094.64 2143.51 2143.51 2143.51 2164.14 2164.14 2171.62 2207.99 2207.99 2207.99 4443.03 4443.03 4443.03 4453.37 4589.75 4589.75 4589.75 4590.95 4590.95 4596.91 4596.91 4596.91 Zero-point correction= 0.164532 (Hartree/Particle) Thermal correction to Energy= 0.171009 Thermal correction to Enthalpy= 0.171954 Thermal correction to Gibbs Free Energy= 0.138167 Sum of electronic and zero-point Energies= -214.016794 Sum of electronic and thermal Energies= -214.010317 Sum of electronic and thermal Enthalpies= -214.009373 Sum of electronic and thermal Free Energies= -214.043160 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.310 24.591 71.111 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.533 18.629 11.631 Vibration 1 0.646 1.814 1.980 Vibration 2 0.703 1.642 1.328 Vibration 3 0.703 1.642 1.328 Vibration 4 0.703 1.642 1.328 Vibration 5 0.737 1.548 1.107 Vibration 6 0.737 1.548 1.107 Vibration 7 0.816 1.344 0.773 Vibration 8 0.816 1.344 0.773 Vibration 9 0.816 1.344 0.773 Q Log10(Q) Ln(Q) Total Bot 0.280466D-63 -63.552119 -146.334162 Total V=0 0.134056D+13 12.127285 27.924106 Vib (Bot) 0.153476D-74 -74.813958 -172.265505 Vib (Bot) 1 0.910595D+00 -0.040675 -0.093657 Vib (Bot) 2 0.595218D+00 -0.225324 -0.518827 Vib (Bot) 3 0.595218D+00 -0.225324 -0.518827 Vib (Bot) 4 0.595218D+00 -0.225324 -0.518827 Vib (Bot) 5 0.503156D+00 -0.298297 -0.686855 Vib (Bot) 6 0.503156D+00 -0.298297 -0.686855 Vib (Bot) 7 0.372305D+00 -0.429101 -0.988042 Vib (Bot) 8 0.372305D+00 -0.429101 -0.988042 Vib (Bot) 9 0.372305D+00 -0.429101 -0.988042 Vib (V=0) 0.733578D+01 0.865446 1.992763 Vib (V=0) 1 0.153884D+01 0.187193 0.431027 Vib (V=0) 2 0.127736D+01 0.106312 0.244794 Vib (V=0) 3 0.127736D+01 0.106312 0.244794 Vib (V=0) 4 0.127736D+01 0.106312 0.244794 Vib (V=0) 5 0.120934D+01 0.082549 0.190076 Vib (V=0) 6 0.120934D+01 0.082549 0.190076 Vib (V=0) 7 0.112339D+01 0.050529 0.116348 Vib (V=0) 8 0.112339D+01 0.050529 0.116348 Vib (V=0) 9 0.112339D+01 0.050529 0.116348 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728926D+04 3.862683 8.894157 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 -0.000024401 -0.000024401 -0.000024401 3 1 -0.000008321 -0.000008321 0.000097027 4 1 0.000097027 -0.000008321 -0.000008321 5 1 -0.000008321 0.000097027 -0.000008321 6 6 0.000024401 0.000024401 -0.000024401 7 1 0.000008321 -0.000097027 -0.000008321 8 1 0.000008321 0.000008321 0.000097027 9 1 -0.000097027 0.000008321 -0.000008321 10 6 0.000024401 -0.000024401 0.000024401 11 1 -0.000097027 -0.000008321 0.000008321 12 1 0.000008321 0.000097027 0.000008321 13 1 0.000008321 -0.000008321 -0.000097027 14 6 -0.000024401 0.000024401 0.000024401 15 1 -0.000008321 0.000008321 -0.000097027 16 1 0.000097027 0.000008321 0.000008321 17 1 -0.000008321 -0.000097027 0.000008321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097027 RMS 0.000048865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00180 0.00402 0.00402 0.00402 0.01091 Eigenvalues --- 0.01091 0.01729 0.01729 0.01729 0.05314 Eigenvalues --- 0.06416 0.06416 0.06416 0.06915 0.06915 Eigenvalues --- 0.06915 0.07931 0.07931 0.10849 0.10849 Eigenvalues --- 0.10849 0.11252 0.11252 0.11252 0.13278 Eigenvalues --- 0.13278 0.19526 0.19526 0.19526 0.23888 Eigenvalues --- 0.42318 0.42318 0.42318 0.61504 0.66953 Eigenvalues --- 0.66953 0.66953 0.77937 0.77937 0.77937 Eigenvalues --- 0.90661 0.90661 0.90661 0.94134 0.94134 Angle between quadratic step and forces= 39.20 degrees. ClnCor: largest displacement from symmetrization is 5.12D-12 for atom 9. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 3. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.64684 -0.00002 0.00000 0.00007 0.00007 1.64691 Y2 1.64684 -0.00002 0.00000 0.00007 0.00007 1.64691 Z2 1.64684 -0.00002 0.00000 0.00007 0.00007 1.64691 X3 2.82763 -0.00001 0.00000 0.00034 0.00034 2.82796 Y3 2.82763 -0.00001 0.00000 0.00034 0.00034 2.82796 Z3 0.44028 0.00010 0.00000 0.00088 0.00088 0.44116 X4 0.44028 0.00010 0.00000 0.00088 0.00088 0.44116 Y4 2.82763 -0.00001 0.00000 0.00034 0.00034 2.82796 Z4 2.82763 -0.00001 0.00000 0.00034 0.00034 2.82796 X5 2.82763 -0.00001 0.00000 0.00034 0.00034 2.82796 Y5 0.44028 0.00010 0.00000 0.00088 0.00088 0.44116 Z5 2.82763 -0.00001 0.00000 0.00034 0.00034 2.82796 X6 -1.64684 0.00002 0.00000 -0.00007 -0.00007 -1.64691 Y6 -1.64684 0.00002 0.00000 -0.00007 -0.00007 -1.64691 Z6 1.64684 -0.00002 0.00000 0.00007 0.00007 1.64691 X7 -2.82763 0.00001 0.00000 -0.00034 -0.00034 -2.82796 Y7 -0.44028 -0.00010 0.00000 -0.00088 -0.00088 -0.44116 Z7 2.82763 -0.00001 0.00000 0.00034 0.00034 2.82796 X8 -2.82763 0.00001 0.00000 -0.00034 -0.00034 -2.82796 Y8 -2.82763 0.00001 0.00000 -0.00034 -0.00034 -2.82796 Z8 0.44028 0.00010 0.00000 0.00088 0.00088 0.44116 X9 -0.44028 -0.00010 0.00000 -0.00088 -0.00088 -0.44116 Y9 -2.82763 0.00001 0.00000 -0.00034 -0.00034 -2.82796 Z9 2.82763 -0.00001 0.00000 0.00034 0.00034 2.82796 X10 -1.64684 0.00002 0.00000 -0.00007 -0.00007 -1.64691 Y10 1.64684 -0.00002 0.00000 0.00007 0.00007 1.64691 Z10 -1.64684 0.00002 0.00000 -0.00007 -0.00007 -1.64691 X11 -0.44028 -0.00010 0.00000 -0.00088 -0.00088 -0.44116 Y11 2.82763 -0.00001 0.00000 0.00034 0.00034 2.82796 Z11 -2.82763 0.00001 0.00000 -0.00034 -0.00034 -2.82796 X12 -2.82763 0.00001 0.00000 -0.00034 -0.00034 -2.82796 Y12 0.44028 0.00010 0.00000 0.00088 0.00088 0.44116 Z12 -2.82763 0.00001 0.00000 -0.00034 -0.00034 -2.82796 X13 -2.82763 0.00001 0.00000 -0.00034 -0.00034 -2.82796 Y13 2.82763 -0.00001 0.00000 0.00034 0.00034 2.82796 Z13 -0.44028 -0.00010 0.00000 -0.00088 -0.00088 -0.44116 X14 1.64684 -0.00002 0.00000 0.00007 0.00007 1.64691 Y14 -1.64684 0.00002 0.00000 -0.00007 -0.00007 -1.64691 Z14 -1.64684 0.00002 0.00000 -0.00007 -0.00007 -1.64691 X15 2.82763 -0.00001 0.00000 0.00034 0.00034 2.82796 Y15 -2.82763 0.00001 0.00000 -0.00034 -0.00034 -2.82796 Z15 -0.44028 -0.00010 0.00000 -0.00088 -0.00088 -0.44116 X16 0.44028 0.00010 0.00000 0.00088 0.00088 0.44116 Y16 -2.82763 0.00001 0.00000 -0.00034 -0.00034 -2.82796 Z16 -2.82763 0.00001 0.00000 -0.00034 -0.00034 -2.82796 X17 2.82763 -0.00001 0.00000 0.00034 0.00034 2.82796 Y17 -0.44028 -0.00010 0.00000 -0.00088 -0.00088 -0.44116 Z17 -2.82763 0.00001 0.00000 -0.00034 -0.00034 -2.82796 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000882 0.001800 YES RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-4.705137D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-049|Freq|UB3LYP|6-31G(d,p)|C4H12N1(1+)| SG2317|23-May-2019|0||# freq ub3lyp/6-31g(d,p) pop=(nbo,full) geom=con nectivity||[N(CH3)4]+ frequency||1,1|N,0.,0.,0.|C,0.871471,0.871471,0. 871471|H,1.496315,1.496315,0.232986|H,0.232986,1.496315,1.496315|H,1.4 96315,0.232986,1.496315|C,-0.871471,-0.871471,0.871471|H,-1.496315,-0. 232986,1.496315|H,-1.496315,-1.496315,0.232986|H,-0.232986,-1.496315,1 .496315|C,-0.871471,0.871471,-0.871471|H,-0.232986,1.496315,-1.496315| H,-1.496315,0.232986,-1.496315|H,-1.496315,1.496315,-0.232986|C,0.8714 71,-0.871471,-0.871471|H,1.496315,-1.496315,-0.232986|H,0.232986,-1.49 6315,-1.496315|H,1.496315,-0.232986,-1.496315||Version=EM64W-G09RevD.0 1|State=1-A1|HF=-214.1813265|S2=0.|S2-1=0.|S2A=0.|RMSD=2.163e-009|RMSF =4.887e-005|ZeroPoint=0.1645322|Thermal=0.1710094|Dipole=0.,0.,0.|Dipo leDeriv=-0.3616703,0.,0.,0.,-0.3616703,0.,0.,0.,-0.3616703,0.1905598,0 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NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 14:44:59 2019.