Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3340. 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 ---------------------------------------------------------------------- # opt ub3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultraf ine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5,116=2/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5,116=2/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7; 99/9=1/99; ----------------------- [N(CH3)4]+ optimisation ----------------------- 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. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 estimate D2E/DX2 ! ! R2 R(1,6) 1.5094 estimate D2E/DX2 ! ! R3 R(1,10) 1.5094 estimate D2E/DX2 ! ! R4 R(1,14) 1.5094 estimate D2E/DX2 ! ! R5 R(2,3) 1.0902 estimate D2E/DX2 ! ! R6 R(2,4) 1.0902 estimate D2E/DX2 ! ! R7 R(2,5) 1.0902 estimate D2E/DX2 ! ! R8 R(6,7) 1.0902 estimate D2E/DX2 ! ! R9 R(6,8) 1.0902 estimate D2E/DX2 ! ! R10 R(6,9) 1.0902 estimate D2E/DX2 ! ! R11 R(10,11) 1.0902 estimate D2E/DX2 ! ! R12 R(10,12) 1.0902 estimate D2E/DX2 ! ! R13 R(10,13) 1.0902 estimate D2E/DX2 ! ! R14 R(14,15) 1.0902 estimate D2E/DX2 ! ! R15 R(14,16) 1.0902 estimate D2E/DX2 ! ! R16 R(14,17) 1.0902 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.8859 estimate D2E/DX2 ! ! A8 A(1,2,4) 108.8859 estimate D2E/DX2 ! ! A9 A(1,2,5) 108.8859 estimate D2E/DX2 ! ! A10 A(3,2,4) 110.0502 estimate D2E/DX2 ! ! A11 A(3,2,5) 110.0502 estimate D2E/DX2 ! ! A12 A(4,2,5) 110.0502 estimate D2E/DX2 ! ! A13 A(1,6,7) 108.8859 estimate D2E/DX2 ! ! A14 A(1,6,8) 108.8859 estimate D2E/DX2 ! ! A15 A(1,6,9) 108.8859 estimate D2E/DX2 ! ! A16 A(7,6,8) 110.0502 estimate D2E/DX2 ! ! A17 A(7,6,9) 110.0502 estimate D2E/DX2 ! ! A18 A(8,6,9) 110.0502 estimate D2E/DX2 ! ! A19 A(1,10,11) 108.8859 estimate D2E/DX2 ! ! A20 A(1,10,12) 108.8859 estimate D2E/DX2 ! ! A21 A(1,10,13) 108.8859 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.0502 estimate D2E/DX2 ! ! A23 A(11,10,13) 110.0502 estimate D2E/DX2 ! ! A24 A(12,10,13) 110.0502 estimate D2E/DX2 ! ! A25 A(1,14,15) 108.8859 estimate D2E/DX2 ! ! A26 A(1,14,16) 108.8859 estimate D2E/DX2 ! ! A27 A(1,14,17) 108.8859 estimate D2E/DX2 ! ! A28 A(15,14,16) 110.0502 estimate D2E/DX2 ! ! A29 A(15,14,17) 110.0502 estimate D2E/DX2 ! ! A30 A(16,14,17) 110.0502 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 180.0 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 60.0 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.0 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 60.0 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 180.0 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 180.0 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -60.0 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 60.0 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 60.0 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 180.0 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.0 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 180.0 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 60.0 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 60.0 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 180.0 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 60.0 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 180.0 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -60.0 estimate D2E/DX2 ! ! D31 D(6,1,14,15) -60.0 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 60.0 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 180.0 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 180.0 estimate D2E/DX2 ! ! D35 D(10,1,14,16) -60.0 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: 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) = -214.181284202 A.U. after 12 cycles NFock= 12 Conv=0.78D-09 -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 ********************************************************************** 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 -10.41435 -10.41435 -10.41435 -10.41434 Alpha occ. eigenvalues -- -1.19645 -0.92555 -0.92555 -0.92555 -0.80744 Alpha occ. eigenvalues -- -0.69895 -0.69895 -0.69895 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13303 -0.06862 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00427 -0.00427 -0.00427 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29166 0.29166 0.29166 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37131 0.44840 0.44840 0.44840 Alpha virt. eigenvalues -- 0.54824 0.54824 0.54824 0.62478 0.62478 Alpha virt. eigenvalues -- 0.62478 0.67852 0.67852 0.67852 0.67964 Alpha virt. eigenvalues -- 0.73000 0.73115 0.73115 0.73115 0.73825 Alpha virt. eigenvalues -- 0.73825 0.77914 0.77914 0.77914 1.03589 Alpha virt. eigenvalues -- 1.03589 1.27498 1.27498 1.27498 1.30287 Alpha virt. eigenvalues -- 1.30287 1.30287 1.58818 1.61881 1.61881 Alpha virt. eigenvalues -- 1.61881 1.63907 1.63907 1.69279 1.69279 Alpha virt. eigenvalues -- 1.69279 1.82221 1.82221 1.82221 1.83657 Alpha virt. eigenvalues -- 1.86850 1.86850 1.86850 1.90600 1.91312 Alpha virt. eigenvalues -- 1.91312 1.91312 1.92356 1.92356 2.10496 Alpha virt. eigenvalues -- 2.10496 2.10496 2.21823 2.21823 2.21823 Alpha virt. eigenvalues -- 2.40723 2.40723 2.44138 2.44138 2.44138 Alpha virt. eigenvalues -- 2.47225 2.47831 2.47831 2.47831 2.66401 Alpha virt. eigenvalues -- 2.66401 2.66401 2.71262 2.71262 2.75269 Alpha virt. eigenvalues -- 2.75269 2.75269 2.95977 3.03756 3.03756 Alpha virt. eigenvalues -- 3.03756 3.20517 3.20517 3.20517 3.23322 Alpha virt. eigenvalues -- 3.23322 3.23322 3.32442 3.32442 3.96322 Alpha virt. eigenvalues -- 4.31130 4.33173 4.33173 4.33173 Beta occ. eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41434 Beta occ. eigenvalues -- -1.19645 -0.92555 -0.92555 -0.92555 -0.80744 Beta occ. eigenvalues -- -0.69895 -0.69895 -0.69895 -0.62247 -0.62247 Beta occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Beta occ. eigenvalues -- -0.57934 Beta virt. eigenvalues -- -0.13303 -0.06862 -0.06664 -0.06664 -0.06664 Beta virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01162 -0.01162 Beta virt. eigenvalues -- -0.00427 -0.00427 -0.00427 0.03886 0.03886 Beta virt. eigenvalues -- 0.03886 0.29166 0.29166 0.29166 0.29680 Beta virt. eigenvalues -- 0.29680 0.37131 0.44840 0.44840 0.44840 Beta virt. eigenvalues -- 0.54824 0.54824 0.54824 0.62478 0.62478 Beta virt. eigenvalues -- 0.62478 0.67852 0.67852 0.67852 0.67964 Beta virt. eigenvalues -- 0.73000 0.73115 0.73115 0.73115 0.73825 Beta virt. eigenvalues -- 0.73825 0.77914 0.77914 0.77914 1.03589 Beta virt. eigenvalues -- 1.03589 1.27498 1.27498 1.27498 1.30287 Beta virt. eigenvalues -- 1.30287 1.30287 1.58818 1.61881 1.61881 Beta virt. eigenvalues -- 1.61881 1.63907 1.63907 1.69279 1.69279 Beta virt. eigenvalues -- 1.69279 1.82221 1.82221 1.82221 1.83657 Beta virt. eigenvalues -- 1.86850 1.86850 1.86850 1.90600 1.91312 Beta virt. eigenvalues -- 1.91312 1.91312 1.92356 1.92356 2.10496 Beta virt. eigenvalues -- 2.10496 2.10496 2.21823 2.21823 2.21823 Beta virt. eigenvalues -- 2.40723 2.40723 2.44138 2.44138 2.44138 Beta virt. eigenvalues -- 2.47225 2.47831 2.47831 2.47831 2.66401 Beta virt. eigenvalues -- 2.66401 2.66401 2.71262 2.71262 2.75269 Beta virt. eigenvalues -- 2.75269 2.75269 2.95977 3.03756 3.03756 Beta virt. eigenvalues -- 3.03756 3.20517 3.20517 3.20517 3.23322 Beta virt. eigenvalues -- 3.23322 3.23322 3.32442 3.32442 3.96322 Beta virt. eigenvalues -- 4.31130 4.33173 4.33173 4.33173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780595 0.240662 -0.028843 -0.028843 -0.028843 0.240662 2 C 0.240662 4.928688 0.390118 0.390118 0.390118 -0.045921 3 H -0.028843 0.390118 0.499904 -0.023033 -0.023033 0.003863 4 H -0.028843 0.390118 -0.023033 0.499904 -0.023033 -0.002991 5 H -0.028843 0.390118 -0.023033 -0.023033 0.499904 -0.002991 6 C 0.240662 -0.045921 0.003863 -0.002991 -0.002991 4.928688 7 H -0.028843 -0.002991 0.000010 0.003157 -0.000389 0.390118 8 H -0.028843 0.003863 -0.000192 0.000010 0.000010 0.390118 9 H -0.028843 -0.002991 0.000010 -0.000389 0.003157 0.390118 10 C 0.240662 -0.045921 -0.002991 -0.002991 0.003863 -0.045921 11 H -0.028843 -0.002991 0.003157 -0.000389 0.000010 0.003863 12 H -0.028843 0.003863 0.000010 0.000010 -0.000192 -0.002991 13 H -0.028843 -0.002991 -0.000389 0.003157 0.000010 -0.002991 14 C 0.240662 -0.045921 -0.002991 0.003863 -0.002991 -0.045921 15 H -0.028843 -0.002991 -0.000389 0.000010 0.003157 -0.002991 16 H -0.028843 0.003863 0.000010 -0.000192 0.000010 -0.002991 17 H -0.028843 -0.002991 0.003157 0.000010 -0.000389 0.003863 7 8 9 10 11 12 1 N -0.028843 -0.028843 -0.028843 0.240662 -0.028843 -0.028843 2 C -0.002991 0.003863 -0.002991 -0.045921 -0.002991 0.003863 3 H 0.000010 -0.000192 0.000010 -0.002991 0.003157 0.000010 4 H 0.003157 0.000010 -0.000389 -0.002991 -0.000389 0.000010 5 H -0.000389 0.000010 0.003157 0.003863 0.000010 -0.000192 6 C 0.390118 0.390118 0.390118 -0.045921 0.003863 -0.002991 7 H 0.499904 -0.023033 -0.023033 -0.002991 0.000010 -0.000389 8 H -0.023033 0.499904 -0.023033 -0.002991 0.000010 0.003157 9 H -0.023033 -0.023033 0.499904 0.003863 -0.000192 0.000010 10 C -0.002991 -0.002991 0.003863 4.928688 0.390118 0.390118 11 H 0.000010 0.000010 -0.000192 0.390118 0.499904 -0.023033 12 H -0.000389 0.003157 0.000010 0.390118 -0.023033 0.499904 13 H 0.003157 -0.000389 0.000010 0.390118 -0.023033 -0.023033 14 C 0.003863 -0.002991 -0.002991 -0.045921 -0.002991 -0.002991 15 H 0.000010 -0.000389 0.003157 0.003863 0.000010 0.000010 16 H 0.000010 0.003157 -0.000389 -0.002991 -0.000389 0.003157 17 H -0.000192 0.000010 0.000010 -0.002991 0.003157 -0.000389 13 14 15 16 17 1 N -0.028843 0.240662 -0.028843 -0.028843 -0.028843 2 C -0.002991 -0.045921 -0.002991 0.003863 -0.002991 3 H -0.000389 -0.002991 -0.000389 0.000010 0.003157 4 H 0.003157 0.003863 0.000010 -0.000192 0.000010 5 H 0.000010 -0.002991 0.003157 0.000010 -0.000389 6 C -0.002991 -0.045921 -0.002991 -0.002991 0.003863 7 H 0.003157 0.003863 0.000010 0.000010 -0.000192 8 H -0.000389 -0.002991 -0.000389 0.003157 0.000010 9 H 0.000010 -0.002991 0.003157 -0.000389 0.000010 10 C 0.390118 -0.045921 0.003863 -0.002991 -0.002991 11 H -0.023033 -0.002991 0.000010 -0.000389 0.003157 12 H -0.023033 -0.002991 0.000010 0.003157 -0.000389 13 H 0.499904 0.003863 -0.000192 0.000010 0.000010 14 C 0.003863 4.928688 0.390118 0.390118 0.390118 15 H -0.000192 0.390118 0.499904 -0.023033 -0.023033 16 H 0.000010 0.390118 -0.023033 0.499904 -0.023033 17 H 0.000010 0.390118 -0.023033 -0.023033 0.499904 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 -0.397125 0.000000 2 C -0.195585 0.000000 3 H 0.181622 0.000000 4 H 0.181622 0.000000 5 H 0.181622 0.000000 6 C -0.195585 0.000000 7 H 0.181622 0.000000 8 H 0.181622 0.000000 9 H 0.181622 0.000000 10 C -0.195585 0.000000 11 H 0.181622 0.000000 12 H 0.181622 0.000000 13 H 0.181622 0.000000 14 C -0.195585 0.000000 15 H 0.181622 0.000000 16 H 0.181622 0.000000 17 H 0.181622 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 -0.397125 0.000000 2 C 0.349281 0.000000 6 C 0.349281 0.000000 10 C 0.349281 0.000000 14 C 0.349281 0.000000 Electronic spatial extent (au): = 447.1181 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= -25.8383 YY= -25.8383 ZZ= -25.8383 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= 0.9835 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0950 YYYY= -181.0950 ZZZZ= -181.0950 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9848 XXZZ= -53.9848 YYZZ= -53.9848 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130895827917D+02 E-N=-9.116395022728D+02 KE= 2.120116165389D+02 Symmetry A KE= 8.621755010262D+01 Symmetry B1 KE= 4.193135547877D+01 Symmetry B2 KE= 4.193135547877D+01 Symmetry B3 KE= 4.193135547877D+01 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]+ optimisation 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) 1.25379 3 N 1 S Ryd( 3S) 0.00062 4 N 1 S Ryd( 4S) 0.00000 5 N 1 px Val( 2p) 1.34530 6 N 1 px Ryd( 3p) 0.00024 7 N 1 py Val( 2p) 1.34530 8 N 1 py Ryd( 3p) 0.00024 9 N 1 pz Val( 2p) 1.34530 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) 1.11808 21 C 2 px Ryd( 3p) 0.00313 22 C 2 py Val( 2p) 1.11808 23 C 2 py Ryd( 3p) 0.00313 24 C 2 pz Val( 2p) 1.11808 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) 0.72993 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) 0.72993 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) 0.72993 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) 1.11808 51 C 6 px Ryd( 3p) 0.00313 52 C 6 py Val( 2p) 1.11808 53 C 6 py Ryd( 3p) 0.00313 54 C 6 pz Val( 2p) 1.11808 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) 0.72993 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) 0.72993 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) 0.72993 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) 1.11808 81 C 10 px Ryd( 3p) 0.00313 82 C 10 py Val( 2p) 1.11808 83 C 10 py Ryd( 3p) 0.00313 84 C 10 pz Val( 2p) 1.11808 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) 0.72993 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) 0.72993 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) 0.72993 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) 1.11808 111 C 14 px Ryd( 3p) 0.00313 112 C 14 py Val( 2p) 1.11808 113 C 14 py Ryd( 3p) 0.00313 114 C 14 pz Val( 2p) 1.11808 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) 0.72993 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) 0.72993 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) 0.72993 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 -0.29510 1.99950 5.28969 0.00591 7.29510 C 2 -0.48341 1.99947 4.46945 0.01450 6.48341 H 3 0.26906 0.00000 0.72993 0.00100 0.73094 H 4 0.26906 0.00000 0.72993 0.00100 0.73094 H 5 0.26906 0.00000 0.72993 0.00100 0.73094 C 6 -0.48341 1.99947 4.46945 0.01450 6.48341 H 7 0.26906 0.00000 0.72993 0.00100 0.73094 H 8 0.26906 0.00000 0.72993 0.00100 0.73094 H 9 0.26906 0.00000 0.72993 0.00100 0.73094 C 10 -0.48341 1.99947 4.46945 0.01450 6.48341 H 11 0.26906 0.00000 0.72993 0.00100 0.73094 H 12 0.26906 0.00000 0.72993 0.00100 0.73094 H 13 0.26906 0.00000 0.72993 0.00100 0.73094 C 14 -0.48341 1.99947 4.46945 0.01450 6.48341 H 15 0.26906 0.00000 0.72993 0.00100 0.73094 H 16 0.26906 0.00000 0.72993 0.00100 0.73094 H 17 0.26906 0.00000 0.72993 0.00100 0.73094 ======================================================================= * Total * 1.00000 9.99736 31.92671 0.07593 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92671 ( 99.7710% of 32) Natural Minimal Basis 41.92407 ( 99.8192% of 42) Natural Rydberg Basis 0.07593 ( 0.1808% 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 -0.81910 3 N 1 S Ryd( 3S) 0.00031 1.57278 4 N 1 S Ryd( 4S) 0.00000 3.84420 5 N 1 px Val( 2p) 0.67265 -0.49708 6 N 1 px Ryd( 3p) 0.00012 0.77520 7 N 1 py Val( 2p) 0.67265 -0.49708 8 N 1 py Ryd( 3p) 0.00012 0.77520 9 N 1 pz Val( 2p) 0.67265 -0.49708 10 N 1 pz Ryd( 3p) 0.00012 0.77520 11 N 1 dxy Ryd( 3d) 0.00053 2.14135 12 N 1 dxz Ryd( 3d) 0.00053 2.14135 13 N 1 dyz Ryd( 3d) 0.00053 2.14135 14 N 1 dx2y2 Ryd( 3d) 0.00035 1.71279 15 N 1 dz2 Ryd( 3d) 0.00035 1.71279 16 C 2 S Cor( 1S) 0.99973 -10.29167 17 C 2 S Val( 2S) 0.55760 -0.47640 18 C 2 S Ryd( 3S) 0.00066 1.10845 19 C 2 S Ryd( 4S) 0.00001 4.13160 20 C 2 px Val( 2p) 0.55904 -0.28836 21 C 2 px Ryd( 3p) 0.00157 0.48242 22 C 2 py Val( 2p) 0.55904 -0.28836 23 C 2 py Ryd( 3p) 0.00157 0.48242 24 C 2 pz Val( 2p) 0.55904 -0.28836 25 C 2 pz Ryd( 3p) 0.00157 0.48242 26 C 2 dxy Ryd( 3d) 0.00057 2.26504 27 C 2 dxz Ryd( 3d) 0.00057 2.26504 28 C 2 dyz Ryd( 3d) 0.00057 2.26504 29 C 2 dx2y2 Ryd( 3d) 0.00008 1.85423 30 C 2 dz2 Ryd( 3d) 0.00008 1.85423 31 H 3 S Val( 1S) 0.36497 -0.09195 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) 0.36497 -0.09195 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) 0.36497 -0.09195 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 -10.29167 47 C 6 S Val( 2S) 0.55760 -0.47640 48 C 6 S Ryd( 3S) 0.00066 1.10845 49 C 6 S Ryd( 4S) 0.00001 4.13160 50 C 6 px Val( 2p) 0.55904 -0.28836 51 C 6 px Ryd( 3p) 0.00157 0.48242 52 C 6 py Val( 2p) 0.55904 -0.28836 53 C 6 py Ryd( 3p) 0.00157 0.48242 54 C 6 pz Val( 2p) 0.55904 -0.28836 55 C 6 pz Ryd( 3p) 0.00157 0.48242 56 C 6 dxy Ryd( 3d) 0.00057 2.26504 57 C 6 dxz Ryd( 3d) 0.00057 2.26504 58 C 6 dyz Ryd( 3d) 0.00057 2.26504 59 C 6 dx2y2 Ryd( 3d) 0.00008 1.85423 60 C 6 dz2 Ryd( 3d) 0.00008 1.85423 61 H 7 S Val( 1S) 0.36497 -0.09195 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) 0.36497 -0.09195 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) 0.36497 -0.09195 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 -10.29167 77 C 10 S Val( 2S) 0.55760 -0.47640 78 C 10 S Ryd( 3S) 0.00066 1.10845 79 C 10 S Ryd( 4S) 0.00001 4.13160 80 C 10 px Val( 2p) 0.55904 -0.28836 81 C 10 px Ryd( 3p) 0.00157 0.48242 82 C 10 py Val( 2p) 0.55904 -0.28836 83 C 10 py Ryd( 3p) 0.00157 0.48242 84 C 10 pz Val( 2p) 0.55904 -0.28836 85 C 10 pz Ryd( 3p) 0.00157 0.48242 86 C 10 dxy Ryd( 3d) 0.00057 2.26504 87 C 10 dxz Ryd( 3d) 0.00057 2.26504 88 C 10 dyz Ryd( 3d) 0.00057 2.26504 89 C 10 dx2y2 Ryd( 3d) 0.00008 1.85423 90 C 10 dz2 Ryd( 3d) 0.00008 1.85423 91 H 11 S Val( 1S) 0.36497 -0.09195 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) 0.36497 -0.09195 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) 0.36497 -0.09195 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 -10.29167 107 C 14 S Val( 2S) 0.55760 -0.47640 108 C 14 S Ryd( 3S) 0.00066 1.10845 109 C 14 S Ryd( 4S) 0.00001 4.13160 110 C 14 px Val( 2p) 0.55904 -0.28836 111 C 14 px Ryd( 3p) 0.00157 0.48242 112 C 14 py Val( 2p) 0.55904 -0.28836 113 C 14 py Ryd( 3p) 0.00157 0.48242 114 C 14 pz Val( 2p) 0.55904 -0.28836 115 C 14 pz Ryd( 3p) 0.00157 0.48242 116 C 14 dxy Ryd( 3d) 0.00057 2.26504 117 C 14 dxz Ryd( 3d) 0.00057 2.26504 118 C 14 dyz Ryd( 3d) 0.00057 2.26504 119 C 14 dx2y2 Ryd( 3d) 0.00008 1.85423 120 C 14 dz2 Ryd( 3d) 0.00008 1.85423 121 H 15 S Val( 1S) 0.36497 -0.09195 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) 0.36497 -0.09195 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) 0.36497 -0.09195 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 -0.14755 0.99975 2.64485 0.00295 3.64755 C 2 -0.24171 0.99973 2.23473 0.00725 3.24171 H 3 0.13453 0.00000 0.36497 0.00050 0.36547 H 4 0.13453 0.00000 0.36497 0.00050 0.36547 H 5 0.13453 0.00000 0.36497 0.00050 0.36547 C 6 -0.24171 0.99973 2.23473 0.00725 3.24171 H 7 0.13453 0.00000 0.36497 0.00050 0.36547 H 8 0.13453 0.00000 0.36497 0.00050 0.36547 H 9 0.13453 0.00000 0.36497 0.00050 0.36547 C 10 -0.24171 0.99973 2.23473 0.00725 3.24171 H 11 0.13453 0.00000 0.36497 0.00050 0.36547 H 12 0.13453 0.00000 0.36497 0.00050 0.36547 H 13 0.13453 0.00000 0.36497 0.00050 0.36547 C 14 -0.24171 0.99973 2.23473 0.00725 3.24171 H 15 0.13453 0.00000 0.36497 0.00050 0.36547 H 16 0.13453 0.00000 0.36497 0.00050 0.36547 H 17 0.13453 0.00000 0.36497 0.00050 0.36547 ======================================================================= * Total * 0.50000 4.99868 15.96335 0.03796 21.00000 Natural Population -------------------------------------------------------- Core 4.99868 ( 99.9736% of 5) Valence 15.96335 ( 99.7710% of 16) Natural Minimal Basis 20.96204 ( 99.8192% of 21) Natural Rydberg Basis 0.03796 ( 0.1808% 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 20.91480 0.08520 5 16 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.99867 ( 99.973% of 5) Valence Lewis 15.91613 ( 99.476% of 16) ================== ============================ Total Lewis 20.91480 ( 99.594% of 21) ----------------------------------------------------- Valence non-Lewis 0.06358 ( 0.303% of 21) Rydberg non-Lewis 0.02161 ( 0.103% of 21) ================== ============================ Total non-Lewis 0.08520 ( 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 0.4844 0.0069 0.4844 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 0.4844 0.0069 0.4844 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 0.4844 0.0069 -0.5152 0.0246 0.4844 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 0.4844 0.0069 -0.5152 0.0246 -0.4844 -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 0.4844 0.0069 0.4844 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 0.4844 0.0069 -0.4844 -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 0.4844 0.0069 -0.4844 -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 0.4844 0.0069 0.5152 -0.0246 0.4844 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 0.4844 0.0069 -0.4844 -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 0.4844 0.0069 -0.4844 -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 0.4844 0.0069 0.4844 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 0.4844 0.0069 0.5152 -0.0246 -0.4844 -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( 5.72%)d16.49( 94.28%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9710 0.0000 0.0000 26. (0.00029) RY*( 5) N 1 s( 0.00%)p 1.00( 5.72%)d16.49( 94.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2383 0.9710 0.0000 0.0000 0.0000 0.0000 27. (0.00029) RY*( 6) N 1 s( 0.00%)p 1.00( 5.72%)d16.49( 94.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2383 0.0000 0.0000 0.0000 0.9710 0.0000 0.0000 0.0000 28. (0.00011) RY*( 7) N 1 s( 0.00%)p 1.00( 94.32%)d 0.06( 5.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9712 0.2382 0.0000 0.0000 0.0000 0.0000 29. (0.00011) RY*( 8) N 1 s( 0.00%)p 1.00( 94.32%)d 0.06( 5.68%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9712 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2382 0.0000 0.0000 30. (0.00011) RY*( 9) N 1 s( 0.00%)p 1.00( 94.32%)d 0.06( 5.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9712 0.0000 0.0000 0.0000 0.2382 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 0.1956 -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 -0.1956 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 0.0070 -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 0.5762 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%)d70.82( 94.23%) 38. (0.00001) RY*( 7) C 2 s( 1.35%)p 3.28( 4.43%)d69.79( 94.22%) 39. (0.00001) RY*( 8) C 2 s( 1.46%)p 2.96( 4.33%)d64.39( 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%)d26.89( 96.41%) 42. (0.00025) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 0.0293 -0.0203 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 -0.0203 0.0293 0.0293 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 0.0293 -0.0203 0.0293 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 -0.1956 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 -0.1956 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 0.0070 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 0.5762 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%)d70.82( 94.23%) 60. (0.00001) RY*( 7) C 6 s( 1.35%)p 3.28( 4.43%)d69.79( 94.22%) 61. (0.00001) RY*( 8) C 6 s( 1.46%)p 2.96( 4.33%)d64.39( 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%)d26.89( 96.41%) 64. (0.00025) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 0.0203 0.0293 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 -0.0293 -0.0293 -0.0203 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 0.0203 -0.0293 0.0293 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 0.1956 -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 0.1956 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 0.0070 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 0.5762 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%)d70.82( 94.23%) 82. (0.00001) RY*( 7) C 10 s( 1.35%)p 3.28( 4.43%)d69.79( 94.22%) 83. (0.00001) RY*( 8) C 10 s( 1.46%)p 2.96( 4.33%)d64.39( 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%)d26.89( 96.41%) 86. (0.00025) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0203 0.0293 -0.0293 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 -0.0293 -0.0203 -0.0293 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 -0.0293 0.0293 0.0203 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 -0.1956 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 0.1956 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 0.0070 -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 0.5762 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%)d70.82( 94.23%) 104. (0.00001) RY*( 7) C 14 s( 1.35%)p 3.28( 4.43%)d69.79( 94.22%) 105. (0.00001) RY*( 8) C 14 s( 1.46%)p 2.96( 4.33%)d64.39( 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%)d26.89( 96.41%) 108. (0.00025) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 -0.0293 0.0203 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 -0.0203 -0.0293 -0.0293 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 0.0293 0.0203 -0.0293 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 -0.4844 -0.0069 -0.4844 -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 -0.4844 -0.0069 -0.4844 -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 -0.4844 -0.0069 0.5152 -0.0246 -0.4844 -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 -0.4844 -0.0069 0.5152 -0.0246 0.4844 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 -0.4844 -0.0069 -0.4844 -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 -0.4844 -0.0069 0.4844 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 -0.4844 -0.0069 0.4844 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 -0.4844 -0.0069 -0.5152 0.0246 -0.4844 -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 -0.4844 -0.0069 0.4844 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 -0.4844 -0.0069 0.4844 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 -0.4844 -0.0069 -0.4844 -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 -0.4844 -0.0069 -0.5152 0.0246 0.4844 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 -10.29152 42(v),46(v),50(v) 19. CR ( 1) C 6 0.99973 -10.29152 64(v),68(v),72(v) 20. CR ( 1) C 10 0.99973 -10.29152 86(v),90(v),94(v) 21. CR ( 1) C 14 0.99973 -10.29152 108(v),112(v),116(v) 22. RY*( 1) N 1 0.00035 1.71279 23. RY*( 2) N 1 0.00035 1.71279 24. RY*( 3) N 1 0.00031 1.57248 25. RY*( 4) N 1 0.00029 2.12464 26. RY*( 5) N 1 0.00029 2.12464 27. RY*( 6) N 1 0.00029 2.12464 28. RY*( 7) N 1 0.00011 0.78964 29. RY*( 8) N 1 0.00011 0.78964 30. RY*( 9) N 1 0.00011 0.78964 31. RY*( 10) N 1 0.00000 3.84421 32. RY*( 1) C 2 0.00152 0.69104 33. RY*( 2) C 2 0.00152 0.69104 34. RY*( 3) C 2 0.00072 0.91452 35. RY*( 4) C 2 0.00013 0.83221 36. RY*( 5) C 2 0.00000 3.92940 37. RY*( 6) C 2 0.00001 2.14748 38. RY*( 7) C 2 0.00001 2.14693 39. RY*( 8) C 2 0.00001 2.14322 40. RY*( 9) C 2 0.00001 1.83153 41. RY*( 10) C 2 0.00001 1.83153 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 2.15981 45. RY*( 4) H 3 0.00000 2.77203 46. RY*( 1) H 4 0.00025 0.46986 47. RY*( 2) H 4 0.00002 2.15981 48. RY*( 3) H 4 0.00003 2.17027 49. RY*( 4) H 4 0.00000 2.77203 50. RY*( 1) H 5 0.00025 0.46986 51. RY*( 2) H 5 0.00002 2.15981 52. RY*( 3) H 5 0.00003 2.17027 53. RY*( 4) H 5 0.00000 2.77203 54. RY*( 1) C 6 0.00152 0.69104 55. RY*( 2) C 6 0.00152 0.69104 56. RY*( 3) C 6 0.00072 0.91452 57. RY*( 4) C 6 0.00013 0.83221 58. RY*( 5) C 6 0.00000 3.92940 59. RY*( 6) C 6 0.00001 2.14748 60. RY*( 7) C 6 0.00001 2.14693 61. RY*( 8) C 6 0.00001 2.14322 62. RY*( 9) C 6 0.00001 1.83153 63. RY*( 10) C 6 0.00001 1.83153 64. RY*( 1) H 7 0.00025 0.46986 65. RY*( 2) H 7 0.00002 2.15981 66. RY*( 3) H 7 0.00003 2.17027 67. RY*( 4) H 7 0.00000 2.77203 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 2.15981 71. RY*( 4) H 8 0.00000 2.77203 72. RY*( 1) H 9 0.00025 0.46986 73. RY*( 2) H 9 0.00002 2.15981 74. RY*( 3) H 9 0.00003 2.17027 75. RY*( 4) H 9 0.00000 2.77203 76. RY*( 1) C 10 0.00152 0.69104 77. RY*( 2) C 10 0.00152 0.69104 78. RY*( 3) C 10 0.00072 0.91452 79. RY*( 4) C 10 0.00013 0.83221 80. RY*( 5) C 10 0.00000 3.92940 81. RY*( 6) C 10 0.00001 2.14748 82. RY*( 7) C 10 0.00001 2.14693 83. RY*( 8) C 10 0.00001 2.14322 84. RY*( 9) C 10 0.00001 1.83153 85. RY*( 10) C 10 0.00001 1.83153 86. RY*( 1) H 11 0.00025 0.46986 87. RY*( 2) H 11 0.00002 2.15981 88. RY*( 3) H 11 0.00003 2.17027 89. RY*( 4) H 11 0.00000 2.77203 90. RY*( 1) H 12 0.00025 0.46986 91. RY*( 2) H 12 0.00002 2.15981 92. RY*( 3) H 12 0.00003 2.17027 93. RY*( 4) H 12 0.00000 2.77203 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 2.15981 97. RY*( 4) H 13 0.00000 2.77203 98. RY*( 1) C 14 0.00152 0.69104 99. RY*( 2) C 14 0.00152 0.69104 100. RY*( 3) C 14 0.00072 0.91452 101. RY*( 4) C 14 0.00013 0.83221 102. RY*( 5) C 14 0.00000 3.92940 103. RY*( 6) C 14 0.00001 2.14748 104. RY*( 7) C 14 0.00001 2.14693 105. RY*( 8) C 14 0.00001 2.14322 106. RY*( 9) C 14 0.00001 1.83153 107. RY*( 10) C 14 0.00001 1.83153 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 2.15981 111. RY*( 4) H 15 0.00000 2.77203 112. RY*( 1) H 16 0.00025 0.46986 113. RY*( 2) H 16 0.00002 2.15981 114. RY*( 3) H 16 0.00003 2.17027 115. RY*( 4) H 16 0.00000 2.77203 116. RY*( 1) H 17 0.00025 0.46986 117. RY*( 2) H 17 0.00002 2.15981 118. RY*( 3) H 17 0.00003 2.17027 119. RY*( 4) H 17 0.00000 2.77203 120. BD*( 1) N 1 - C 2 0.00902 0.06155 121. BD*( 1) N 1 - C 6 0.00902 0.06155 122. BD*( 1) N 1 - C 10 0.00902 0.06155 123. BD*( 1) N 1 - C 14 0.00902 0.06155 124. BD*( 1) C 2 - H 3 0.00229 0.27778 125. BD*( 1) C 2 - H 4 0.00229 0.27778 126. BD*( 1) C 2 - H 5 0.00229 0.27778 127. BD*( 1) C 6 - H 7 0.00229 0.27778 128. BD*( 1) C 6 - H 8 0.00229 0.27778 129. BD*( 1) C 6 - H 9 0.00229 0.27778 130. BD*( 1) C 10 - H 11 0.00229 0.27778 131. BD*( 1) C 10 - H 12 0.00229 0.27778 132. BD*( 1) C 10 - H 13 0.00229 0.27778 133. BD*( 1) C 14 - H 15 0.00229 0.27778 134. BD*( 1) C 14 - H 16 0.00229 0.27778 135. BD*( 1) C 14 - H 17 0.00229 0.27778 ------------------------------- Total Lewis 20.91480 ( 99.5943%) Valence non-Lewis 0.06358 ( 0.3028%) Rydberg non-Lewis 0.02161 ( 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 -0.81910 3 N 1 S Ryd( 3S) 0.00031 1.57278 4 N 1 S Ryd( 4S) 0.00000 3.84420 5 N 1 px Val( 2p) 0.67265 -0.49708 6 N 1 px Ryd( 3p) 0.00012 0.77520 7 N 1 py Val( 2p) 0.67265 -0.49708 8 N 1 py Ryd( 3p) 0.00012 0.77520 9 N 1 pz Val( 2p) 0.67265 -0.49708 10 N 1 pz Ryd( 3p) 0.00012 0.77520 11 N 1 dxy Ryd( 3d) 0.00053 2.14135 12 N 1 dxz Ryd( 3d) 0.00053 2.14135 13 N 1 dyz Ryd( 3d) 0.00053 2.14135 14 N 1 dx2y2 Ryd( 3d) 0.00035 1.71279 15 N 1 dz2 Ryd( 3d) 0.00035 1.71279 16 C 2 S Cor( 1S) 0.99973 -10.29167 17 C 2 S Val( 2S) 0.55760 -0.47640 18 C 2 S Ryd( 3S) 0.00066 1.10845 19 C 2 S Ryd( 4S) 0.00001 4.13160 20 C 2 px Val( 2p) 0.55904 -0.28836 21 C 2 px Ryd( 3p) 0.00157 0.48242 22 C 2 py Val( 2p) 0.55904 -0.28836 23 C 2 py Ryd( 3p) 0.00157 0.48242 24 C 2 pz Val( 2p) 0.55904 -0.28836 25 C 2 pz Ryd( 3p) 0.00157 0.48242 26 C 2 dxy Ryd( 3d) 0.00057 2.26504 27 C 2 dxz Ryd( 3d) 0.00057 2.26504 28 C 2 dyz Ryd( 3d) 0.00057 2.26504 29 C 2 dx2y2 Ryd( 3d) 0.00008 1.85423 30 C 2 dz2 Ryd( 3d) 0.00008 1.85423 31 H 3 S Val( 1S) 0.36497 -0.09195 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) 0.36497 -0.09195 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) 0.36497 -0.09195 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 -10.29167 47 C 6 S Val( 2S) 0.55760 -0.47640 48 C 6 S Ryd( 3S) 0.00066 1.10845 49 C 6 S Ryd( 4S) 0.00001 4.13160 50 C 6 px Val( 2p) 0.55904 -0.28836 51 C 6 px Ryd( 3p) 0.00157 0.48242 52 C 6 py Val( 2p) 0.55904 -0.28836 53 C 6 py Ryd( 3p) 0.00157 0.48242 54 C 6 pz Val( 2p) 0.55904 -0.28836 55 C 6 pz Ryd( 3p) 0.00157 0.48242 56 C 6 dxy Ryd( 3d) 0.00057 2.26504 57 C 6 dxz Ryd( 3d) 0.00057 2.26504 58 C 6 dyz Ryd( 3d) 0.00057 2.26504 59 C 6 dx2y2 Ryd( 3d) 0.00008 1.85423 60 C 6 dz2 Ryd( 3d) 0.00008 1.85423 61 H 7 S Val( 1S) 0.36497 -0.09195 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) 0.36497 -0.09195 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) 0.36497 -0.09195 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 -10.29167 77 C 10 S Val( 2S) 0.55760 -0.47640 78 C 10 S Ryd( 3S) 0.00066 1.10845 79 C 10 S Ryd( 4S) 0.00001 4.13160 80 C 10 px Val( 2p) 0.55904 -0.28836 81 C 10 px Ryd( 3p) 0.00157 0.48242 82 C 10 py Val( 2p) 0.55904 -0.28836 83 C 10 py Ryd( 3p) 0.00157 0.48242 84 C 10 pz Val( 2p) 0.55904 -0.28836 85 C 10 pz Ryd( 3p) 0.00157 0.48242 86 C 10 dxy Ryd( 3d) 0.00057 2.26504 87 C 10 dxz Ryd( 3d) 0.00057 2.26504 88 C 10 dyz Ryd( 3d) 0.00057 2.26504 89 C 10 dx2y2 Ryd( 3d) 0.00008 1.85423 90 C 10 dz2 Ryd( 3d) 0.00008 1.85423 91 H 11 S Val( 1S) 0.36497 -0.09195 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) 0.36497 -0.09195 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) 0.36497 -0.09195 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 -10.29167 107 C 14 S Val( 2S) 0.55760 -0.47640 108 C 14 S Ryd( 3S) 0.00066 1.10845 109 C 14 S Ryd( 4S) 0.00001 4.13160 110 C 14 px Val( 2p) 0.55904 -0.28836 111 C 14 px Ryd( 3p) 0.00157 0.48242 112 C 14 py Val( 2p) 0.55904 -0.28836 113 C 14 py Ryd( 3p) 0.00157 0.48242 114 C 14 pz Val( 2p) 0.55904 -0.28836 115 C 14 pz Ryd( 3p) 0.00157 0.48242 116 C 14 dxy Ryd( 3d) 0.00057 2.26504 117 C 14 dxz Ryd( 3d) 0.00057 2.26504 118 C 14 dyz Ryd( 3d) 0.00057 2.26504 119 C 14 dx2y2 Ryd( 3d) 0.00008 1.85423 120 C 14 dz2 Ryd( 3d) 0.00008 1.85423 121 H 15 S Val( 1S) 0.36497 -0.09195 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) 0.36497 -0.09195 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) 0.36497 -0.09195 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 -0.14755 0.99975 2.64485 0.00295 3.64755 C 2 -0.24171 0.99973 2.23473 0.00725 3.24171 H 3 0.13453 0.00000 0.36497 0.00050 0.36547 H 4 0.13453 0.00000 0.36497 0.00050 0.36547 H 5 0.13453 0.00000 0.36497 0.00050 0.36547 C 6 -0.24171 0.99973 2.23473 0.00725 3.24171 H 7 0.13453 0.00000 0.36497 0.00050 0.36547 H 8 0.13453 0.00000 0.36497 0.00050 0.36547 H 9 0.13453 0.00000 0.36497 0.00050 0.36547 C 10 -0.24171 0.99973 2.23473 0.00725 3.24171 H 11 0.13453 0.00000 0.36497 0.00050 0.36547 H 12 0.13453 0.00000 0.36497 0.00050 0.36547 H 13 0.13453 0.00000 0.36497 0.00050 0.36547 C 14 -0.24171 0.99973 2.23473 0.00725 3.24171 H 15 0.13453 0.00000 0.36497 0.00050 0.36547 H 16 0.13453 0.00000 0.36497 0.00050 0.36547 H 17 0.13453 0.00000 0.36497 0.00050 0.36547 ======================================================================= * Total * 0.50000 4.99868 15.96335 0.03796 21.00000 Natural Population -------------------------------------------------------- Core 4.99868 ( 99.9736% of 5) Valence 15.96335 ( 99.7710% of 16) Natural Minimal Basis 20.96204 ( 99.8192% of 21) Natural Rydberg Basis 0.03796 ( 0.1808% 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 20.91480 0.08520 5 16 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.99867 ( 99.973% of 5) Valence Lewis 15.91613 ( 99.476% of 16) ================== ============================ Total Lewis 20.91480 ( 99.594% of 21) ----------------------------------------------------- Valence non-Lewis 0.06358 ( 0.303% of 21) Rydberg non-Lewis 0.02161 ( 0.103% of 21) ================== ============================ Total non-Lewis 0.08520 ( 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 0.4844 0.0069 0.4844 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 0.4844 0.0069 0.4844 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 0.4844 0.0069 -0.5152 0.0246 0.4844 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 0.4844 0.0069 -0.5152 0.0246 -0.4844 -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 0.4844 0.0069 0.4844 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 0.4844 0.0069 -0.4844 -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 0.4844 0.0069 -0.4844 -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 0.4844 0.0069 0.5152 -0.0246 0.4844 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 0.4844 0.0069 -0.4844 -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 0.4844 0.0069 -0.4844 -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 0.4844 0.0069 0.4844 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 0.4844 0.0069 0.5152 -0.0246 -0.4844 -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( 5.72%)d16.49( 94.28%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9710 0.0000 0.0000 26. (0.00029) RY*( 5) N 1 s( 0.00%)p 1.00( 5.72%)d16.49( 94.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2383 0.9710 0.0000 0.0000 0.0000 0.0000 27. (0.00029) RY*( 6) N 1 s( 0.00%)p 1.00( 5.72%)d16.49( 94.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2383 0.0000 0.0000 0.0000 0.9710 0.0000 0.0000 0.0000 28. (0.00011) RY*( 7) N 1 s( 0.00%)p 1.00( 94.32%)d 0.06( 5.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9712 0.2382 0.0000 0.0000 0.0000 0.0000 29. (0.00011) RY*( 8) N 1 s( 0.00%)p 1.00( 94.32%)d 0.06( 5.68%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9712 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2382 0.0000 0.0000 30. (0.00011) RY*( 9) N 1 s( 0.00%)p 1.00( 94.32%)d 0.06( 5.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9712 0.0000 0.0000 0.0000 0.2382 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 0.1956 -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 -0.1956 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 0.0070 -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 0.5762 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%)d70.82( 94.23%) 38. (0.00001) RY*( 7) C 2 s( 1.35%)p 3.28( 4.43%)d69.79( 94.22%) 39. (0.00001) RY*( 8) C 2 s( 1.46%)p 2.96( 4.33%)d64.39( 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%)d26.89( 96.41%) 42. (0.00025) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 0.0293 -0.0203 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 -0.0203 0.0293 0.0293 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 0.0293 -0.0203 0.0293 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 -0.1956 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 -0.1956 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 0.0070 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 0.5762 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%)d70.82( 94.23%) 60. (0.00001) RY*( 7) C 6 s( 1.35%)p 3.28( 4.43%)d69.79( 94.22%) 61. (0.00001) RY*( 8) C 6 s( 1.46%)p 2.96( 4.33%)d64.39( 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%)d26.89( 96.41%) 64. (0.00025) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 0.0203 0.0293 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 -0.0293 -0.0293 -0.0203 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 0.0203 -0.0293 0.0293 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 0.1956 -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 0.1956 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 0.0070 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 0.5762 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%)d70.82( 94.23%) 82. (0.00001) RY*( 7) C 10 s( 1.35%)p 3.28( 4.43%)d69.79( 94.22%) 83. (0.00001) RY*( 8) C 10 s( 1.46%)p 2.96( 4.33%)d64.39( 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%)d26.89( 96.41%) 86. (0.00025) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0203 0.0293 -0.0293 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 -0.0293 -0.0203 -0.0293 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 -0.0293 0.0293 0.0203 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 -0.1956 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 0.1956 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 0.0070 -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 0.5762 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%)d70.82( 94.23%) 104. (0.00001) RY*( 7) C 14 s( 1.35%)p 3.28( 4.43%)d69.79( 94.22%) 105. (0.00001) RY*( 8) C 14 s( 1.46%)p 2.96( 4.33%)d64.39( 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%)d26.89( 96.41%) 108. (0.00025) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 -0.0293 0.0203 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 -0.0203 -0.0293 -0.0293 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 0.0293 0.0203 -0.0293 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 -0.4844 -0.0069 -0.4844 -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 -0.4844 -0.0069 -0.4844 -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 -0.4844 -0.0069 0.5152 -0.0246 -0.4844 -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 -0.4844 -0.0069 0.5152 -0.0246 0.4844 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 -0.4844 -0.0069 -0.4844 -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 -0.4844 -0.0069 0.4844 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 -0.4844 -0.0069 0.4844 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 -0.4844 -0.0069 -0.5152 0.0246 -0.4844 -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 -0.4844 -0.0069 0.4844 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 -0.4844 -0.0069 0.4844 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 -0.4844 -0.0069 -0.4844 -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 -0.4844 -0.0069 -0.5152 0.0246 0.4844 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 -10.29152 42(v),46(v),50(v) 19. CR ( 1) C 6 0.99973 -10.29152 64(v),68(v),72(v) 20. CR ( 1) C 10 0.99973 -10.29152 86(v),90(v),94(v) 21. CR ( 1) C 14 0.99973 -10.29152 108(v),112(v),116(v) 22. RY*( 1) N 1 0.00035 1.71279 23. RY*( 2) N 1 0.00035 1.71279 24. RY*( 3) N 1 0.00031 1.57248 25. RY*( 4) N 1 0.00029 2.12464 26. RY*( 5) N 1 0.00029 2.12464 27. RY*( 6) N 1 0.00029 2.12464 28. RY*( 7) N 1 0.00011 0.78964 29. RY*( 8) N 1 0.00011 0.78964 30. RY*( 9) N 1 0.00011 0.78964 31. RY*( 10) N 1 0.00000 3.84421 32. RY*( 1) C 2 0.00152 0.69104 33. RY*( 2) C 2 0.00152 0.69104 34. RY*( 3) C 2 0.00072 0.91452 35. RY*( 4) C 2 0.00013 0.83221 36. RY*( 5) C 2 0.00000 3.92940 37. RY*( 6) C 2 0.00001 2.14748 38. RY*( 7) C 2 0.00001 2.14693 39. RY*( 8) C 2 0.00001 2.14322 40. RY*( 9) C 2 0.00001 1.83153 41. RY*( 10) C 2 0.00001 1.83153 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 2.15981 45. RY*( 4) H 3 0.00000 2.77203 46. RY*( 1) H 4 0.00025 0.46986 47. RY*( 2) H 4 0.00002 2.15981 48. RY*( 3) H 4 0.00003 2.17027 49. RY*( 4) H 4 0.00000 2.77203 50. RY*( 1) H 5 0.00025 0.46986 51. RY*( 2) H 5 0.00002 2.15981 52. RY*( 3) H 5 0.00003 2.17027 53. RY*( 4) H 5 0.00000 2.77203 54. RY*( 1) C 6 0.00152 0.69104 55. RY*( 2) C 6 0.00152 0.69104 56. RY*( 3) C 6 0.00072 0.91452 57. RY*( 4) C 6 0.00013 0.83221 58. RY*( 5) C 6 0.00000 3.92940 59. RY*( 6) C 6 0.00001 2.14748 60. RY*( 7) C 6 0.00001 2.14693 61. RY*( 8) C 6 0.00001 2.14322 62. RY*( 9) C 6 0.00001 1.83153 63. RY*( 10) C 6 0.00001 1.83153 64. RY*( 1) H 7 0.00025 0.46986 65. RY*( 2) H 7 0.00002 2.15981 66. RY*( 3) H 7 0.00003 2.17027 67. RY*( 4) H 7 0.00000 2.77203 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 2.15981 71. RY*( 4) H 8 0.00000 2.77203 72. RY*( 1) H 9 0.00025 0.46986 73. RY*( 2) H 9 0.00002 2.15981 74. RY*( 3) H 9 0.00003 2.17027 75. RY*( 4) H 9 0.00000 2.77203 76. RY*( 1) C 10 0.00152 0.69104 77. RY*( 2) C 10 0.00152 0.69104 78. RY*( 3) C 10 0.00072 0.91452 79. RY*( 4) C 10 0.00013 0.83221 80. RY*( 5) C 10 0.00000 3.92940 81. RY*( 6) C 10 0.00001 2.14748 82. RY*( 7) C 10 0.00001 2.14693 83. RY*( 8) C 10 0.00001 2.14322 84. RY*( 9) C 10 0.00001 1.83153 85. RY*( 10) C 10 0.00001 1.83153 86. RY*( 1) H 11 0.00025 0.46986 87. RY*( 2) H 11 0.00002 2.15981 88. RY*( 3) H 11 0.00003 2.17027 89. RY*( 4) H 11 0.00000 2.77203 90. RY*( 1) H 12 0.00025 0.46986 91. RY*( 2) H 12 0.00002 2.15981 92. RY*( 3) H 12 0.00003 2.17027 93. RY*( 4) H 12 0.00000 2.77203 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 2.15981 97. RY*( 4) H 13 0.00000 2.77203 98. RY*( 1) C 14 0.00152 0.69104 99. RY*( 2) C 14 0.00152 0.69104 100. RY*( 3) C 14 0.00072 0.91452 101. RY*( 4) C 14 0.00013 0.83221 102. RY*( 5) C 14 0.00000 3.92940 103. RY*( 6) C 14 0.00001 2.14748 104. RY*( 7) C 14 0.00001 2.14693 105. RY*( 8) C 14 0.00001 2.14322 106. RY*( 9) C 14 0.00001 1.83153 107. RY*( 10) C 14 0.00001 1.83153 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 2.15981 111. RY*( 4) H 15 0.00000 2.77203 112. RY*( 1) H 16 0.00025 0.46986 113. RY*( 2) H 16 0.00002 2.15981 114. RY*( 3) H 16 0.00003 2.17027 115. RY*( 4) H 16 0.00000 2.77203 116. RY*( 1) H 17 0.00025 0.46986 117. RY*( 2) H 17 0.00002 2.15981 118. RY*( 3) H 17 0.00003 2.17027 119. RY*( 4) H 17 0.00000 2.77203 120. BD*( 1) N 1 - C 2 0.00902 0.06155 121. BD*( 1) N 1 - C 6 0.00902 0.06155 122. BD*( 1) N 1 - C 10 0.00902 0.06155 123. BD*( 1) N 1 - C 14 0.00902 0.06155 124. BD*( 1) C 2 - H 3 0.00229 0.27778 125. BD*( 1) C 2 - H 4 0.00229 0.27778 126. BD*( 1) C 2 - H 5 0.00229 0.27778 127. BD*( 1) C 6 - H 7 0.00229 0.27778 128. BD*( 1) C 6 - H 8 0.00229 0.27778 129. BD*( 1) C 6 - H 9 0.00229 0.27778 130. BD*( 1) C 10 - H 11 0.00229 0.27778 131. BD*( 1) C 10 - H 12 0.00229 0.27778 132. BD*( 1) C 10 - H 13 0.00229 0.27778 133. BD*( 1) C 14 - H 15 0.00229 0.27778 134. BD*( 1) C 14 - H 16 0.00229 0.27778 135. BD*( 1) C 14 - H 17 0.00229 0.27778 ------------------------------- Total Lewis 20.91480 ( 99.5943%) Valence non-Lewis 0.06358 ( 0.3028%) Rydberg non-Lewis 0.02161 ( 0.1029%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 0.50000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** 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 0.000007924 0.000007924 0.000007924 3 1 -0.000010789 -0.000010789 0.000013492 4 1 0.000013492 -0.000010789 -0.000010789 5 1 -0.000010789 0.000013492 -0.000010789 6 6 -0.000007924 -0.000007924 0.000007924 7 1 0.000010789 -0.000013492 -0.000010789 8 1 0.000010789 0.000010789 0.000013492 9 1 -0.000013492 0.000010789 -0.000010789 10 6 -0.000007924 0.000007924 -0.000007924 11 1 -0.000013492 -0.000010789 0.000010789 12 1 0.000010789 0.000013492 0.000010789 13 1 0.000010789 -0.000010789 -0.000013492 14 6 0.000007924 -0.000007924 -0.000007924 15 1 -0.000010789 0.000010789 -0.000013492 16 1 0.000013492 0.000010789 0.000010789 17 1 -0.000010789 -0.000013492 0.000010789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013492 RMS 0.000010601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020269 RMS 0.000007836 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00244 0.00244 0.00244 0.00244 0.04745 Eigenvalues --- 0.04745 0.04745 0.05833 0.05833 0.05833 Eigenvalues --- 0.05833 0.05833 0.05833 0.05833 0.05833 Eigenvalues --- 0.14390 0.14390 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.31408 Eigenvalues --- 0.31408 0.31408 0.31408 0.34790 0.34790 Eigenvalues --- 0.34790 0.34790 0.34790 0.34790 0.34790 Eigenvalues --- 0.34790 0.34790 0.34790 0.34790 0.34790 RFO step: Lambda=-1.48226340D-08 EMin= 2.44204082D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.91D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85241 0.00000 0.00000 0.00000 0.00000 2.85241 R2 2.85241 0.00000 0.00000 0.00000 0.00000 2.85241 R3 2.85241 0.00000 0.00000 0.00000 0.00000 2.85241 R4 2.85241 0.00000 0.00000 0.00000 0.00000 2.85241 R5 2.06017 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R6 2.06017 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R7 2.06017 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R8 2.06017 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R9 2.06017 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R10 2.06017 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R11 2.06017 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R12 2.06017 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R13 2.06017 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R14 2.06017 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R15 2.06017 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R16 2.06017 -0.00002 0.00000 -0.00006 -0.00006 2.06011 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.90042 0.00000 0.00000 0.00001 0.00001 1.90043 A8 1.90042 0.00000 0.00000 0.00001 0.00001 1.90043 A9 1.90042 0.00000 0.00000 0.00001 0.00001 1.90043 A10 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92073 A11 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92073 A12 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92073 A13 1.90042 0.00000 0.00000 0.00001 0.00001 1.90043 A14 1.90042 0.00000 0.00000 0.00001 0.00001 1.90043 A15 1.90042 0.00000 0.00000 0.00001 0.00001 1.90043 A16 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92073 A17 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92073 A18 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92073 A19 1.90042 0.00000 0.00000 0.00001 0.00001 1.90043 A20 1.90042 0.00000 0.00000 0.00001 0.00001 1.90043 A21 1.90042 0.00000 0.00000 0.00001 0.00001 1.90043 A22 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92073 A23 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92073 A24 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92073 A25 1.90042 0.00000 0.00000 0.00001 0.00001 1.90043 A26 1.90042 0.00000 0.00000 0.00001 0.00001 1.90043 A27 1.90042 0.00000 0.00000 0.00001 0.00001 1.90043 A28 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92073 A29 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92073 A30 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92073 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-7.411317D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5094 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5094 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0902 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0902 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0902 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0902 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0902 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0902 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0902 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0902 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0902 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0902 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4712 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4712 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4712 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4712 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8859 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.8859 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8859 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0502 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0502 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0502 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.8859 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8859 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.8859 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.0502 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0502 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0502 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.8859 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.8859 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.8859 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0502 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.0502 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.0502 -DE/DX = 0.0 ! ! A25 A(1,14,15) 108.8859 -DE/DX = 0.0 ! ! A26 A(1,14,16) 108.8859 -DE/DX = 0.0 ! ! A27 A(1,14,17) 108.8859 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0502 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0502 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0502 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -60.0 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 60.0 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 60.0 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 180.0 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -60.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 60.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -60.0 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 60.0 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 180.0 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 180.0 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -60.0 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 60.0 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 60.0 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 180.0 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.0 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 180.0 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -60.0 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.0 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.0 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.0 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 60.0 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 180.0 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -60.0 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -60.0 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 60.0 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 180.0 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 180.0 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -60.0 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1|1| IMPERIAL COLLEGE-SKCH-135-049|FOpt|UB3LYP|6-31G(d,p)|C4H12N1(1+)| SG2317|23-May-2019|0||# opt ub3lyp/6-31g(d,p) pop=nbo geom=connectivit y integral=grid=ultrafine||[N(CH3)4]+ optimisation||1,1|N,0.,0.,0.|C,0 .871471,0.871471,0.871471|H,1.496315,1.496315,0.232986|H,0.232986,1.49 6315,1.496315|H,1.496315,0.232986,1.496315|C,-0.871471,-0.871471,0.871 471|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,0.871471,-0.871471,-0.871471|H,1.496315,-1.496315,-0.2329 86|H,0.232986,-1.496315,-1.496315|H,1.496315,-0.232986,-1.496315||Vers ion=EM64W-G09RevD.01|State=1-A1|HF=-214.1812842|S2=0.|S2-1=0.|S2A=0.|R MSD=7.758e-010|RMSF=1.060e-005|Dipole=0.,0.,0.|Quadrupole=0.,0.,0.,0., 0.,0.|PG=TD [O(N1),4C3(C1),6SGD(H2)]||@ I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 14:37:35 2019.