Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2128. 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 09-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mc4717\Desktop\3rdyearlabMariaChristou\PROJECT\N_TETR_ FREQ_MC_TD.chk Default route: MaxDisk=10GB --------------------------------------------------------- # freq ub3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,116=2,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------- n-project_freq_td ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87147 0.87147 0.87147 H 1.49644 0.23323 1.49644 H 1.49644 1.49644 0.23323 H 0.23323 1.49644 1.49644 C -0.87147 -0.87147 0.87147 H -1.49644 -0.23323 1.49644 H -1.49644 -1.49644 0.23323 H -0.23323 -1.49644 1.49644 C 0.87147 -0.87147 -0.87147 H 0.23323 -1.49644 -1.49644 H 1.49644 -0.23323 -1.49644 H 1.49644 -1.49644 -0.23323 C -0.87147 0.87147 -0.87147 H -1.49644 1.49644 -0.23323 H -0.23323 1.49644 -1.49644 H -1.49644 0.23323 -1.49644 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871468 0.871468 0.871468 2 1 0 1.496444 0.233226 1.496444 3 1 0 1.496444 1.496444 0.233226 4 1 0 0.233226 1.496444 1.496444 5 6 0 -0.871468 -0.871468 0.871468 6 1 0 -1.496444 -0.233226 1.496444 7 1 0 -1.496444 -1.496444 0.233226 8 1 0 -0.233226 -1.496444 1.496444 9 6 0 0.871468 -0.871468 -0.871468 10 1 0 0.233226 -1.496444 -1.496444 11 1 0 1.496444 -0.233226 -1.496444 12 1 0 1.496444 -1.496444 -0.233226 13 6 0 -0.871468 0.871468 -0.871468 14 1 0 -1.496444 1.496444 -0.233226 15 1 0 -0.233226 1.496444 -1.496444 16 1 0 -1.496444 0.233226 -1.496444 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090203 0.000000 3 H 1.090203 1.786460 0.000000 4 H 1.090203 1.786460 1.786460 0.000000 5 C 2.464884 2.686624 3.409013 2.686624 0.000000 6 H 2.686624 3.029019 3.680334 2.446123 1.090203 7 H 3.409013 3.680334 4.232583 3.680334 1.090203 8 H 2.686624 2.446123 3.680334 3.029019 1.090203 9 C 2.464884 2.686624 2.686624 3.409013 2.464884 10 H 3.409013 3.680334 3.680334 4.232583 2.686624 11 H 2.686624 3.029019 2.446123 3.680334 3.409013 12 H 2.686624 2.446123 3.029019 3.680334 2.686624 13 C 2.464884 3.409013 2.686624 2.686624 2.464884 14 H 2.686624 3.680334 3.029019 2.446123 2.686624 15 H 2.686624 3.680334 2.446123 3.029019 3.409013 16 H 3.409013 4.232583 3.680334 3.680334 2.686624 17 N 1.509427 2.129104 2.129104 2.129104 1.509427 6 7 8 9 10 6 H 0.000000 7 H 1.786460 0.000000 8 H 1.786460 1.786460 0.000000 9 C 3.409013 2.686624 2.686624 0.000000 10 H 3.680334 2.446123 3.029019 1.090203 0.000000 11 H 4.232583 3.680334 3.680334 1.090203 1.786460 12 H 3.680334 3.029019 2.446123 1.090203 1.786460 13 C 2.686624 2.686624 3.409013 2.464884 2.686624 14 H 2.446123 3.029019 3.680334 3.409013 3.680334 15 H 3.680334 3.680334 4.232583 2.686624 3.029019 16 H 3.029019 2.446123 3.680334 2.686624 2.446123 17 N 2.129104 2.129104 2.129104 1.509427 2.129104 11 12 13 14 15 11 H 0.000000 12 H 1.786460 0.000000 13 C 2.686624 3.409013 0.000000 14 H 3.680334 4.232583 1.090203 0.000000 15 H 2.446123 3.680334 1.090203 1.786460 0.000000 16 H 3.029019 3.680334 1.090203 1.786460 1.786460 17 N 2.129104 2.129104 1.509427 2.129104 2.129104 16 17 16 H 0.000000 17 N 2.129104 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 6 0 0.871468 0.871468 0.871468 2 1 0 1.496444 0.233226 1.496444 3 1 0 1.496444 1.496444 0.233226 4 1 0 0.233226 1.496444 1.496444 5 6 0 -0.871468 -0.871468 0.871468 6 1 0 -1.496444 -0.233226 1.496444 7 1 0 -1.496444 -1.496444 0.233226 8 1 0 -0.233226 -1.496444 1.496444 9 6 0 0.871468 -0.871468 -0.871468 10 1 0 0.233226 -1.496444 -1.496444 11 1 0 1.496444 -0.233226 -1.496444 12 1 0 1.496444 -1.496444 -0.233226 13 6 0 -0.871468 0.871468 -0.871468 14 1 0 -1.496444 1.496444 -0.233226 15 1 0 -0.233226 1.496444 -1.496444 16 1 0 -1.496444 0.233226 -1.496444 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6171776 4.6171776 4.6171776 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 213.0838116230 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) Beta Orbitals: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -214.181326861 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=52709255. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 3.99D-14 8.33D-09 XBig12= 5.14D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.99D-14 8.33D-09 XBig12= 3.54D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 3.99D-14 8.33D-09 XBig12= 5.19D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 3.99D-14 8.33D-09 XBig12= 5.85D-04 4.57D-03. 12 vectors produced by pass 4 Test12= 3.99D-14 8.33D-09 XBig12= 4.27D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 3.99D-14 8.33D-09 XBig12= 1.55D-08 2.60D-05. 11 vectors produced by pass 6 Test12= 3.99D-14 8.33D-09 XBig12= 4.22D-11 1.06D-06. 3 vectors produced by pass 7 Test12= 3.99D-14 8.33D-09 XBig12= 1.28D-13 4.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) Beta Orbitals: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64884 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19645 -0.92554 -0.92554 -0.92554 -0.80748 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69897 -0.62244 -0.62244 Alpha occ. eigenvalues -- -0.58031 -0.58031 -0.58031 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06865 -0.06662 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02633 -0.01167 -0.01167 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03885 0.03885 Alpha virt. eigenvalues -- 0.03885 0.29158 0.29158 0.29158 0.29678 Alpha virt. eigenvalues -- 0.29678 0.37127 0.44849 0.44849 0.44849 Alpha virt. eigenvalues -- 0.54816 0.54816 0.54816 0.62486 0.62486 Alpha virt. eigenvalues -- 0.62486 0.67850 0.67850 0.67850 0.67961 Alpha virt. eigenvalues -- 0.72997 0.73118 0.73118 0.73118 0.73821 Alpha virt. eigenvalues -- 0.73821 0.77912 0.77912 0.77912 1.03594 Alpha virt. eigenvalues -- 1.03594 1.27485 1.27485 1.27485 1.30282 Alpha virt. eigenvalues -- 1.30282 1.30282 1.58809 1.61873 1.61873 Alpha virt. eigenvalues -- 1.61873 1.63886 1.63886 1.69258 1.69258 Alpha virt. eigenvalues -- 1.69258 1.82233 1.82233 1.82233 1.83665 Alpha virt. eigenvalues -- 1.86856 1.86856 1.86856 1.90593 1.91327 Alpha virt. eigenvalues -- 1.91327 1.91327 1.92371 1.92371 2.10495 Alpha virt. eigenvalues -- 2.10495 2.10495 2.21806 2.21806 2.21806 Alpha virt. eigenvalues -- 2.40699 2.40699 2.44141 2.44141 2.44141 Alpha virt. eigenvalues -- 2.47260 2.47853 2.47853 2.47853 2.66406 Alpha virt. eigenvalues -- 2.66406 2.66406 2.71256 2.71256 2.75272 Alpha virt. eigenvalues -- 2.75272 2.75272 2.95966 3.03744 3.03744 Alpha virt. eigenvalues -- 3.03744 3.20524 3.20524 3.20524 3.23316 Alpha virt. eigenvalues -- 3.23316 3.23316 3.32456 3.32456 3.96313 Alpha virt. eigenvalues -- 4.31125 4.33172 4.33172 4.33172 Beta occ. eigenvalues -- -14.64884 -10.41436 -10.41436 -10.41436 -10.41434 Beta occ. eigenvalues -- -1.19645 -0.92554 -0.92554 -0.92554 -0.80748 Beta occ. eigenvalues -- -0.69897 -0.69897 -0.69897 -0.62244 -0.62244 Beta occ. eigenvalues -- -0.58031 -0.58031 -0.58031 -0.57934 -0.57934 Beta occ. eigenvalues -- -0.57934 Beta virt. eigenvalues -- -0.13302 -0.06865 -0.06662 -0.06662 -0.06662 Beta virt. eigenvalues -- -0.02633 -0.02633 -0.02633 -0.01167 -0.01167 Beta virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03885 0.03885 Beta virt. eigenvalues -- 0.03885 0.29158 0.29158 0.29158 0.29678 Beta virt. eigenvalues -- 0.29678 0.37127 0.44849 0.44849 0.44849 Beta virt. eigenvalues -- 0.54816 0.54816 0.54816 0.62486 0.62486 Beta virt. eigenvalues -- 0.62486 0.67850 0.67850 0.67850 0.67961 Beta virt. eigenvalues -- 0.72997 0.73118 0.73118 0.73118 0.73821 Beta virt. eigenvalues -- 0.73821 0.77912 0.77912 0.77912 1.03594 Beta virt. eigenvalues -- 1.03594 1.27485 1.27485 1.27485 1.30282 Beta virt. eigenvalues -- 1.30282 1.30282 1.58809 1.61873 1.61873 Beta virt. eigenvalues -- 1.61873 1.63886 1.63886 1.69258 1.69258 Beta virt. eigenvalues -- 1.69258 1.82233 1.82233 1.82233 1.83665 Beta virt. eigenvalues -- 1.86856 1.86856 1.86856 1.90593 1.91327 Beta virt. eigenvalues -- 1.91327 1.91327 1.92371 1.92371 2.10495 Beta virt. eigenvalues -- 2.10495 2.10495 2.21806 2.21806 2.21806 Beta virt. eigenvalues -- 2.40699 2.40699 2.44141 2.44141 2.44141 Beta virt. eigenvalues -- 2.47260 2.47853 2.47853 2.47853 2.66406 Beta virt. eigenvalues -- 2.66406 2.66406 2.71256 2.71256 2.75272 Beta virt. eigenvalues -- 2.75272 2.75272 2.95966 3.03744 3.03744 Beta virt. eigenvalues -- 3.03744 3.20524 3.20524 3.20524 3.23316 Beta virt. eigenvalues -- 3.23316 3.23316 3.32456 3.32456 3.96313 Beta virt. eigenvalues -- 4.31125 4.33172 4.33172 4.33172 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64884 -10.41436 -10.41436 -10.41436 -10.41434 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 4 2PY -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 5 2PZ -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00002 0.00002 0.00160 -0.00018 8 3PY 0.00004 0.00002 0.00160 0.00002 -0.00018 9 3PZ 0.00004 0.00160 0.00002 0.00002 -0.00018 10 4XX 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 11 4YY 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 13 4XY 0.00010 0.00003 -0.00008 -0.00008 0.00001 14 4XZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 15 4YZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 16 2 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 17 2S -0.00004 0.00096 0.00196 0.00096 0.00108 18 3PX 0.00004 0.00009 0.00002 -0.00002 0.00004 19 3PY 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 20 3PZ 0.00004 -0.00002 0.00002 0.00009 0.00004 21 3 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 22 2S -0.00004 0.00196 0.00096 0.00096 0.00108 23 3PX 0.00004 0.00002 0.00009 -0.00002 0.00004 24 3PY 0.00004 0.00002 -0.00002 0.00009 0.00004 25 3PZ 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 26 4 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 27 2S -0.00004 0.00096 0.00096 0.00196 0.00108 28 3PX 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 29 3PY 0.00004 0.00009 -0.00002 0.00002 0.00004 30 3PZ 0.00004 -0.00002 0.00009 0.00002 0.00004 31 5 C 1S 0.00000 0.49653 -0.49653 -0.49653 0.49637 32 2S -0.00003 0.02514 -0.02514 -0.02514 0.02434 33 2PX 0.00016 0.00021 -0.00021 -0.00037 0.00021 34 2PY 0.00016 0.00021 -0.00037 -0.00021 0.00021 35 2PZ -0.00016 -0.00037 0.00021 0.00021 -0.00021 36 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 37 3PX -0.00004 -0.00002 0.00002 0.00160 0.00018 38 3PY -0.00004 -0.00002 0.00160 0.00002 0.00018 39 3PZ 0.00004 0.00160 -0.00002 -0.00002 -0.00018 40 4XX 0.00010 -0.00436 0.00436 0.00445 -0.00457 41 4YY 0.00010 -0.00436 0.00445 0.00436 -0.00457 42 4ZZ 0.00010 -0.00445 0.00436 0.00436 -0.00457 43 4XY 0.00010 0.00003 0.00008 0.00008 0.00001 44 4XZ -0.00010 0.00008 0.00003 -0.00008 -0.00001 45 4YZ -0.00010 0.00008 -0.00008 0.00003 -0.00001 46 6 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 47 2S -0.00004 0.00096 -0.00196 -0.00096 0.00108 48 3PX -0.00004 -0.00009 0.00002 -0.00002 -0.00004 49 3PY -0.00002 0.00008 -0.00011 -0.00008 0.00003 50 3PZ 0.00004 -0.00002 -0.00002 -0.00009 0.00004 51 7 H 1S -0.00002 0.00014 0.00006 0.00006 -0.00015 52 2S -0.00004 0.00196 -0.00096 -0.00096 0.00108 53 3PX -0.00004 -0.00002 0.00009 -0.00002 -0.00004 54 3PY -0.00004 -0.00002 -0.00002 0.00009 -0.00004 55 3PZ 0.00002 -0.00011 0.00008 0.00008 -0.00003 56 8 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 57 2S -0.00004 0.00096 -0.00096 -0.00196 0.00108 58 3PX -0.00002 0.00008 -0.00008 -0.00011 0.00003 59 3PY -0.00004 -0.00009 -0.00002 0.00002 -0.00004 60 3PZ 0.00004 -0.00002 -0.00009 -0.00002 0.00004 61 9 C 1S 0.00000 -0.49653 -0.49653 0.49653 0.49637 62 2S -0.00003 -0.02514 -0.02514 0.02514 0.02434 63 2PX -0.00016 0.00021 0.00021 -0.00037 -0.00021 64 2PY 0.00016 -0.00021 -0.00037 0.00021 0.00021 65 2PZ 0.00016 -0.00037 -0.00021 0.00021 0.00021 66 3S -0.00017 0.00866 0.00866 -0.00866 -0.00552 67 3PX 0.00004 -0.00002 -0.00002 0.00160 -0.00018 68 3PY -0.00004 0.00002 0.00160 -0.00002 0.00018 69 3PZ -0.00004 0.00160 0.00002 -0.00002 0.00018 70 4XX 0.00010 0.00436 0.00436 -0.00445 -0.00457 71 4YY 0.00010 0.00436 0.00445 -0.00436 -0.00457 72 4ZZ 0.00010 0.00445 0.00436 -0.00436 -0.00457 73 4XY -0.00010 0.00003 -0.00008 0.00008 -0.00001 74 4XZ -0.00010 -0.00008 0.00003 0.00008 -0.00001 75 4YZ 0.00010 0.00008 0.00008 0.00003 0.00001 76 10 H 1S -0.00002 0.00006 0.00006 0.00014 -0.00015 77 2S -0.00004 -0.00096 -0.00096 0.00196 0.00108 78 3PX 0.00002 0.00008 0.00008 -0.00011 -0.00003 79 3PY -0.00004 0.00009 -0.00002 -0.00002 -0.00004 80 3PZ -0.00004 -0.00002 0.00009 -0.00002 -0.00004 81 11 H 1S -0.00002 0.00006 -0.00014 -0.00006 -0.00015 82 2S -0.00004 -0.00096 -0.00196 0.00096 0.00108 83 3PX 0.00004 -0.00009 -0.00002 -0.00002 0.00004 84 3PY -0.00002 -0.00008 -0.00011 0.00008 0.00003 85 3PZ -0.00004 -0.00002 0.00002 -0.00009 -0.00004 86 12 H 1S -0.00002 -0.00014 0.00006 -0.00006 -0.00015 87 2S -0.00004 -0.00196 -0.00096 0.00096 0.00108 88 3PX 0.00004 -0.00002 -0.00009 -0.00002 0.00004 89 3PY -0.00004 0.00002 -0.00002 -0.00009 -0.00004 90 3PZ -0.00002 -0.00011 -0.00008 0.00008 0.00003 91 13 C 1S 0.00000 -0.49653 0.49653 -0.49653 0.49637 92 2S -0.00003 -0.02514 0.02514 -0.02514 0.02434 93 2PX 0.00016 -0.00021 0.00021 -0.00037 0.00021 94 2PY -0.00016 0.00021 -0.00037 0.00021 -0.00021 95 2PZ 0.00016 -0.00037 0.00021 -0.00021 0.00021 96 3S -0.00017 0.00866 -0.00866 0.00866 -0.00552 97 3PX -0.00004 0.00002 -0.00002 0.00160 0.00018 98 3PY 0.00004 -0.00002 0.00160 -0.00002 -0.00018 99 3PZ -0.00004 0.00160 -0.00002 0.00002 0.00018 100 4XX 0.00010 0.00436 -0.00436 0.00445 -0.00457 101 4YY 0.00010 0.00436 -0.00445 0.00436 -0.00457 102 4ZZ 0.00010 0.00445 -0.00436 0.00436 -0.00457 103 4XY -0.00010 0.00003 0.00008 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52 2S 0.01519 -0.08663 0.01066 0.40207 0.22755 53 3PX 0.01338 0.01343 0.00016 -0.00275 0.01989 54 3PY -0.01715 0.00808 0.00016 0.01761 0.01989 55 3PZ -0.00119 0.00678 -0.00193 -0.00213 0.01585 56 8 H 1S -0.17402 -0.14572 -0.06144 0.19984 -0.19984 57 2S 0.06743 0.05647 0.01066 0.40207 -0.40207 58 3PX 0.00528 0.00442 0.00193 0.00213 -0.00213 59 3PY -0.01832 0.00487 0.00016 0.01761 0.00275 60 3PZ -0.00158 0.01889 -0.00016 0.00275 0.01761 61 9 C 1S 0.00000 0.00000 -0.02624 0.01495 0.01495 62 2S 0.00000 0.00000 0.15350 -0.02059 -0.02059 63 2PX 0.23447 0.19634 -0.28641 -0.00829 -0.00829 64 2PY 0.28727 -0.10489 0.28641 -0.39662 0.00829 65 2PZ -0.05280 0.30123 0.28641 0.00829 -0.39662 66 3S 0.00000 0.00000 -0.27193 -0.43408 -0.43408 67 3PX -0.32379 -0.27114 0.42123 0.02874 0.02874 68 3PY -0.39670 0.14484 -0.42123 1.09871 -0.02874 69 3PZ 0.07292 -0.41598 -0.42123 -0.02874 1.09871 70 4XX -0.01255 -0.01051 -0.00836 0.01663 0.01663 71 4YY 0.01537 -0.00561 -0.00836 -0.03262 0.01663 72 4ZZ -0.00283 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0.00991 56 8 H 1S 0.07881 -0.18501 0.18501 -0.17314 -0.01578 57 2S -0.22755 0.21442 -0.21442 0.46878 -0.87366 58 3PX 0.01585 0.01092 -0.01092 0.02097 0.00991 59 3PY -0.01989 0.02402 -0.03007 0.02565 -0.02297 60 3PZ 0.01989 -0.03007 0.02402 -0.02565 0.04503 61 9 C 1S -0.01495 0.02219 0.02219 -0.02219 0.00000 62 2S 0.02059 -0.06828 -0.06828 0.06828 0.00000 63 2PX -0.39662 0.08292 0.08292 0.10553 0.37321 64 2PY -0.00829 -0.08292 0.10553 0.08292 0.00000 65 2PZ -0.00829 0.10553 -0.08292 0.08292 0.37321 66 3S 0.43408 0.49889 0.49889 -0.49889 0.00000 67 3PX 1.09871 -0.47630 -0.47630 -0.13240 -1.18616 68 3PY 0.02874 0.47630 -0.13240 -0.47630 0.00000 69 3PZ 0.02874 -0.13240 0.47630 -0.47630 -1.18616 70 4XX 0.03262 0.00033 0.00033 -0.06498 -0.06119 71 4YY -0.01663 0.00033 0.06498 -0.00033 0.00000 72 4ZZ -0.01663 0.06498 0.00033 -0.00033 0.06119 73 4XY -0.01885 0.02257 -0.05260 0.05260 0.02490 74 4XZ -0.01885 -0.05260 0.02257 0.05260 0.00000 75 4YZ 0.02623 0.05260 0.05260 0.02257 0.02490 76 10 H 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0.32640 117 2S -0.22226 -0.14618 -0.14618 0.18468 0.28031 118 3PX -0.27558 -0.20947 -0.22298 0.17043 0.27119 119 3PY -0.26644 -0.19110 -0.19110 0.19004 0.28845 120 3PZ -0.27558 -0.22298 -0.20947 0.18192 0.26362 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.02402 0.00000 0.00000 124 2PY 0.02402 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.02402 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.51051 0.00000 0.00000 128 3PY -0.51051 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 -0.51051 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 -0.18489 0.01091 131 4YY 0.00000 0.00000 0.00000 0.10189 0.15466 132 4ZZ 0.00000 0.00000 0.00000 0.08299 -0.16557 133 4XY 0.00000 -0.27734 0.00000 0.00000 0.00000 134 4XZ -0.27734 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 -0.27734 0.00000 0.00000 131 132 133 134 135 (A1)--V (A1)--V (T2)--V (T2)--V (T2)--V 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4XZ 0.01189 0.00594 0.00594 0.00000 15 4YZ 0.01189 0.00594 0.00594 0.00000 16 2 H 1S 0.52574 0.26287 0.26287 0.00000 17 2S 0.28073 0.14036 0.14036 0.00000 18 3PX 0.00421 0.00210 0.00210 0.00000 19 3PY 0.00345 0.00172 0.00172 0.00000 20 3PZ 0.00421 0.00210 0.00210 0.00000 21 3 H 1S 0.52574 0.26287 0.26287 0.00000 22 2S 0.28073 0.14036 0.14036 0.00000 23 3PX 0.00421 0.00210 0.00210 0.00000 24 3PY 0.00421 0.00210 0.00210 0.00000 25 3PZ 0.00345 0.00172 0.00172 0.00000 26 4 H 1S 0.52574 0.26287 0.26287 0.00000 27 2S 0.28073 0.14036 0.14036 0.00000 28 3PX 0.00345 0.00172 0.00172 0.00000 29 3PY 0.00421 0.00210 0.00210 0.00000 30 3PZ 0.00421 0.00210 0.00210 0.00000 31 5 C 1S 1.99207 0.99604 0.99604 0.00000 32 2S 0.69481 0.34741 0.34741 0.00000 33 2PX 0.69694 0.34847 0.34847 0.00000 34 2PY 0.69694 0.34847 0.34847 0.00000 35 2PZ 0.69694 0.34847 0.34847 0.00000 36 3S 0.60777 0.30388 0.30388 0.00000 37 3PX 0.27022 0.13511 0.13511 0.00000 38 3PY 0.27022 0.13511 0.13511 0.00000 39 3PZ 0.27022 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0.34847 0.00000 65 2PZ 0.69694 0.34847 0.34847 0.00000 66 3S 0.60777 0.30388 0.30388 0.00000 67 3PX 0.27022 0.13511 0.13511 0.00000 68 3PY 0.27022 0.13511 0.13511 0.00000 69 3PZ 0.27022 0.13511 0.13511 0.00000 70 4XX -0.01203 -0.00601 -0.00601 0.00000 71 4YY -0.01203 -0.00601 -0.00601 0.00000 72 4ZZ -0.01203 -0.00601 -0.00601 0.00000 73 4XY 0.01189 0.00594 0.00594 0.00000 74 4XZ 0.01189 0.00594 0.00594 0.00000 75 4YZ 0.01189 0.00594 0.00594 0.00000 76 10 H 1S 0.52574 0.26287 0.26287 0.00000 77 2S 0.28073 0.14036 0.14036 0.00000 78 3PX 0.00345 0.00172 0.00172 0.00000 79 3PY 0.00421 0.00210 0.00210 0.00000 80 3PZ 0.00421 0.00210 0.00210 0.00000 81 11 H 1S 0.52574 0.26287 0.26287 0.00000 82 2S 0.28073 0.14036 0.14036 0.00000 83 3PX 0.00421 0.00210 0.00210 0.00000 84 3PY 0.00345 0.00172 0.00172 0.00000 85 3PZ 0.00421 0.00210 0.00210 0.00000 86 12 H 1S 0.52574 0.26287 0.26287 0.00000 87 2S 0.28073 0.14036 0.14036 0.00000 88 3PX 0.00421 0.00210 0.00210 0.00000 89 3PY 0.00421 0.00210 0.00210 0.00000 90 3PZ 0.00345 0.00172 0.00172 0.00000 91 13 C 1S 1.99207 0.99604 0.99604 0.00000 92 2S 0.69481 0.34741 0.34741 0.00000 93 2PX 0.69694 0.34847 0.34847 0.00000 94 2PY 0.69694 0.34847 0.34847 0.00000 95 2PZ 0.69694 0.34847 0.34847 0.00000 96 3S 0.60777 0.30388 0.30388 0.00000 97 3PX 0.27022 0.13511 0.13511 0.00000 98 3PY 0.27022 0.13511 0.13511 0.00000 99 3PZ 0.27022 0.13511 0.13511 0.00000 100 4XX -0.01203 -0.00601 -0.00601 0.00000 101 4YY -0.01203 -0.00601 -0.00601 0.00000 102 4ZZ -0.01203 -0.00601 -0.00601 0.00000 103 4XY 0.01189 0.00594 0.00594 0.00000 104 4XZ 0.01189 0.00594 0.00594 0.00000 105 4YZ 0.01189 0.00594 0.00594 0.00000 106 14 H 1S 0.52574 0.26287 0.26287 0.00000 107 2S 0.28073 0.14036 0.14036 0.00000 108 3PX 0.00421 0.00210 0.00210 0.00000 109 3PY 0.00421 0.00210 0.00210 0.00000 110 3PZ 0.00345 0.00172 0.00172 0.00000 111 15 H 1S 0.52574 0.26287 0.26287 0.00000 112 2S 0.28073 0.14036 0.14036 0.00000 113 3PX 0.00345 0.00172 0.00172 0.00000 114 3PY 0.00421 0.00210 0.00210 0.00000 115 3PZ 0.00421 0.00210 0.00210 0.00000 116 16 H 1S 0.52574 0.26287 0.26287 0.00000 117 2S 0.28073 0.14036 0.14036 0.00000 118 3PX 0.00421 0.00210 0.00210 0.00000 119 3PY 0.00345 0.00172 0.00172 0.00000 120 3PZ 0.00421 0.00210 0.00210 0.00000 121 17 N 1S 1.99176 0.99588 0.99588 0.00000 122 2S 0.77960 0.38980 0.38980 0.00000 123 2PX 0.82470 0.41235 0.41235 0.00000 124 2PY 0.82470 0.41235 0.41235 0.00000 125 2PZ 0.82470 0.41235 0.41235 0.00000 126 3S 0.88667 0.44333 0.44333 0.00000 127 3PX 0.41437 0.20718 0.20718 0.00000 128 3PY 0.41437 0.20718 0.20718 0.00000 129 3PZ 0.41437 0.20718 0.20718 0.00000 130 4XX -0.00508 -0.00254 -0.00254 0.00000 131 4YY -0.00508 -0.00254 -0.00254 0.00000 132 4ZZ -0.00508 -0.00254 -0.00254 0.00000 133 4XY 0.01243 0.00622 0.00622 0.00000 134 4XZ 0.01243 0.00622 0.00622 0.00000 135 4YZ 0.01243 0.00622 0.00622 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928725 0.390108 0.390108 0.390108 -0.045900 -0.002988 2 H 0.390108 0.499864 -0.023041 -0.023041 -0.002988 -0.000389 3 H 0.390108 -0.023041 0.499864 -0.023041 0.003861 0.000011 4 H 0.390108 -0.023041 -0.023041 0.499864 -0.002988 0.003153 5 C -0.045900 -0.002988 0.003861 -0.002988 4.928725 0.390108 6 H -0.002988 -0.000389 0.000011 0.003153 0.390108 0.499864 7 H 0.003861 0.000011 -0.000192 0.000011 0.390108 -0.023041 8 H -0.002988 0.003153 0.000011 -0.000389 0.390108 -0.023041 9 C -0.045900 -0.002988 -0.002988 0.003861 -0.045900 0.003861 10 H 0.003861 0.000011 0.000011 -0.000192 -0.002988 0.000011 11 H -0.002988 -0.000389 0.003153 0.000011 0.003861 -0.000192 12 H -0.002988 0.003153 -0.000389 0.000011 -0.002988 0.000011 13 C -0.045900 0.003861 -0.002988 -0.002988 -0.045900 -0.002988 14 H -0.002988 0.000011 -0.000389 0.003153 -0.002988 0.003153 15 H -0.002988 0.000011 0.003153 -0.000389 0.003861 0.000011 16 H 0.003861 -0.000192 0.000011 0.000011 -0.002988 -0.000389 17 N 0.240689 -0.028823 -0.028823 -0.028823 0.240689 -0.028823 7 8 9 10 11 12 1 C 0.003861 -0.002988 -0.045900 0.003861 -0.002988 -0.002988 2 H 0.000011 0.003153 -0.002988 0.000011 -0.000389 0.003153 3 H -0.000192 0.000011 -0.002988 0.000011 0.003153 -0.000389 4 H 0.000011 -0.000389 0.003861 -0.000192 0.000011 0.000011 5 C 0.390108 0.390108 -0.045900 -0.002988 0.003861 -0.002988 6 H -0.023041 -0.023041 0.003861 0.000011 -0.000192 0.000011 7 H 0.499864 -0.023041 -0.002988 0.003153 0.000011 -0.000389 8 H -0.023041 0.499864 -0.002988 -0.000389 0.000011 0.003153 9 C -0.002988 -0.002988 4.928725 0.390108 0.390108 0.390108 10 H 0.003153 -0.000389 0.390108 0.499864 -0.023041 -0.023041 11 H 0.000011 0.000011 0.390108 -0.023041 0.499864 -0.023041 12 H -0.000389 0.003153 0.390108 -0.023041 -0.023041 0.499864 13 C -0.002988 0.003861 -0.045900 -0.002988 -0.002988 0.003861 14 H -0.000389 0.000011 0.003861 0.000011 0.000011 -0.000192 15 H 0.000011 -0.000192 -0.002988 -0.000389 0.003153 0.000011 16 H 0.003153 0.000011 -0.002988 0.003153 -0.000389 0.000011 17 N -0.028823 -0.028823 0.240689 -0.028823 -0.028823 -0.028823 13 14 15 16 17 1 C -0.045900 -0.002988 -0.002988 0.003861 0.240689 2 H 0.003861 0.000011 0.000011 -0.000192 -0.028823 3 H -0.002988 -0.000389 0.003153 0.000011 -0.028823 4 H -0.002988 0.003153 -0.000389 0.000011 -0.028823 5 C -0.045900 -0.002988 0.003861 -0.002988 0.240689 6 H -0.002988 0.003153 0.000011 -0.000389 -0.028823 7 H -0.002988 -0.000389 0.000011 0.003153 -0.028823 8 H 0.003861 0.000011 -0.000192 0.000011 -0.028823 9 C -0.045900 0.003861 -0.002988 -0.002988 0.240689 10 H -0.002988 0.000011 -0.000389 0.003153 -0.028823 11 H -0.002988 0.000011 0.003153 -0.000389 -0.028823 12 H 0.003861 -0.000192 0.000011 0.000011 -0.028823 13 C 4.928725 0.390108 0.390108 0.390108 0.240689 14 H 0.390108 0.499864 -0.023041 -0.023041 -0.028823 15 H 0.390108 -0.023041 0.499864 -0.023041 -0.028823 16 H 0.390108 -0.023041 -0.023041 0.499864 -0.028823 17 N 0.240689 -0.028823 -0.028823 -0.028823 6.780385 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 N 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -0.195694 0.000000 2 H 0.181670 0.000000 3 H 0.181670 0.000000 4 H 0.181670 0.000000 5 C -0.195694 0.000000 6 H 0.181670 0.000000 7 H 0.181670 0.000000 8 H 0.181670 0.000000 9 C -0.195694 0.000000 10 H 0.181670 0.000000 11 H 0.181670 0.000000 12 H 0.181670 0.000000 13 C -0.195694 0.000000 14 H 0.181670 0.000000 15 H 0.181670 0.000000 16 H 0.181670 0.000000 17 N -0.397262 0.000000 Sum of Mulliken charges = 1.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.349315 0.000000 5 C 0.349315 0.000000 9 C 0.349315 0.000000 13 C 0.349315 0.000000 17 N -0.397262 0.000000 APT charges: 1 1 C 0.190507 2 H 0.049955 3 H 0.049955 4 H 0.049955 5 C 0.190507 6 H 0.049955 7 H 0.049955 8 H 0.049955 9 C 0.190507 10 H 0.049955 11 H 0.049955 12 H 0.049955 13 C 0.190507 14 H 0.049955 15 H 0.049955 16 H 0.049955 17 N -0.361491 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340373 5 C 0.340373 9 C 0.340373 13 C 0.340373 17 N -0.361491 Electronic spatial extent (au): = 447.1493 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= -25.8360 YY= -25.8360 ZZ= -25.8360 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= 0.9909 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0944 YYYY= -181.0944 ZZZZ= -181.0944 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9800 XXZZ= -53.9800 YYZZ= -53.9800 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130838116230D+02 E-N=-9.116273333583D+02 KE= 2.120107907303D+02 Symmetry A KE= 8.621730215978D+01 Symmetry B1 KE= 4.193116285684D+01 Symmetry B2 KE= 4.193116285684D+01 Symmetry B3 KE= 4.193116285684D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648837 21.960536 2 (T2)--O -10.414362 15.884882 3 (T2)--O -10.414362 15.884882 4 (T2)--O -10.414362 15.884882 5 (A1)--O -10.414343 15.880952 6 (A1)--O -1.196454 1.779507 7 (T2)--O -0.925542 1.425084 8 (T2)--O -0.925542 1.425084 9 (T2)--O -0.925542 1.425084 10 (A1)--O -0.807479 1.477343 11 (T2)--O -0.698971 1.209905 12 (T2)--O -0.698971 1.209905 13 (T2)--O -0.698971 1.209905 14 (E)--O -0.622438 1.005157 15 (E)--O -0.622438 1.005157 16 (T1)--O -0.580313 1.123464 17 (T1)--O -0.580313 1.123464 18 (T1)--O -0.580313 1.123464 19 (T2)--O -0.579335 1.322246 20 (T2)--O -0.579335 1.322246 21 (T2)--O -0.579335 1.322246 22 (A1)--V -0.133021 1.097831 23 (A1)--V -0.068654 1.893804 24 (T2)--V -0.066620 1.237695 25 (T2)--V -0.066620 1.237695 26 (T2)--V -0.066620 1.237695 27 (T2)--V -0.026333 1.421953 28 (T2)--V -0.026333 1.421953 29 (T2)--V -0.026333 1.421953 30 (E)--V -0.011672 0.925506 31 (E)--V -0.011672 0.925506 32 (T2)--V -0.004245 1.251097 33 (T2)--V -0.004245 1.251097 34 (T2)--V -0.004245 1.251097 35 (T1)--V 0.038852 1.082476 36 (T1)--V 0.038852 1.082476 37 (T1)--V 0.038852 1.082476 38 (T2)--V 0.291581 1.860484 39 (T2)--V 0.291581 1.860484 40 (T2)--V 0.291581 1.860484 41 (E)--V 0.296782 1.612378 42 (E)--V 0.296782 1.612378 43 (A1)--V 0.371271 2.562282 44 (T2)--V 0.448491 1.799686 45 (T2)--V 0.448491 1.799686 46 (T2)--V 0.448491 1.799686 47 (T2)--V 0.548164 2.690319 48 (T2)--V 0.548164 2.690319 49 (T2)--V 0.548164 2.690319 50 (T1)--V 0.624860 2.185390 51 (T1)--V 0.624860 2.185390 52 (T1)--V 0.624860 2.185390 53 (T1)--V 0.678503 2.038214 54 (T1)--V 0.678503 2.038214 55 (T1)--V 0.678503 2.038214 56 (A1)--V 0.679613 2.464986 57 (A1)--V 0.729970 2.008575 58 (T2)--V 0.731185 2.542589 59 (T2)--V 0.731185 2.542589 60 (T2)--V 0.731185 2.542589 61 (E)--V 0.738209 2.409496 62 (E)--V 0.738209 2.409496 63 (T2)--V 0.779120 2.515079 64 (T2)--V 0.779120 2.515079 65 (T2)--V 0.779120 2.515079 66 (E)--V 1.035936 2.366921 67 (E)--V 1.035936 2.366921 68 (T2)--V 1.274852 2.475732 69 (T2)--V 1.274852 2.475732 70 (T2)--V 1.274852 2.475732 71 (T1)--V 1.302818 2.559870 72 (T1)--V 1.302818 2.559870 73 (T1)--V 1.302818 2.559870 74 (A1)--V 1.588091 3.270627 75 (T2)--V 1.618734 3.117682 76 (T2)--V 1.618734 3.117682 77 (T2)--V 1.618734 3.117682 78 (E)--V 1.638858 2.948339 79 (E)--V 1.638858 2.948339 80 (T2)--V 1.692579 3.373144 81 (T2)--V 1.692579 3.373144 82 (T2)--V 1.692579 3.373144 83 (T1)--V 1.822326 2.892463 84 (T1)--V 1.822326 2.892463 85 (T1)--V 1.822326 2.892463 86 (A2)--V 1.836648 2.834281 87 (T2)--V 1.868564 3.234675 88 (T2)--V 1.868564 3.234675 89 (T2)--V 1.868564 3.234675 90 (A1)--V 1.905928 3.698418 91 (T1)--V 1.913271 3.202758 92 (T1)--V 1.913271 3.202758 93 (T1)--V 1.913271 3.202758 94 (E)--V 1.923711 3.138785 95 (E)--V 1.923711 3.138785 96 (T2)--V 2.104952 3.465557 97 (T2)--V 2.104952 3.465557 98 (T2)--V 2.104952 3.465557 99 (T1)--V 2.218060 3.347054 100 (T1)--V 2.218060 3.347054 101 (T1)--V 2.218060 3.347054 102 (E)--V 2.406995 3.679479 103 (E)--V 2.406995 3.679479 104 (T2)--V 2.441411 3.628796 105 (T2)--V 2.441411 3.628796 106 (T2)--V 2.441411 3.628796 107 (A1)--V 2.472595 3.568919 108 (T2)--V 2.478534 3.768313 109 (T2)--V 2.478534 3.768313 110 (T2)--V 2.478534 3.768313 111 (T1)--V 2.664059 3.788418 112 (T1)--V 2.664059 3.788418 113 (T1)--V 2.664059 3.788418 114 (E)--V 2.712563 4.020473 115 (E)--V 2.712563 4.020473 116 (T2)--V 2.752723 4.201866 117 (T2)--V 2.752723 4.201866 118 (T2)--V 2.752723 4.201866 119 (A1)--V 2.959661 4.909458 120 (T2)--V 3.037439 4.951053 121 (T2)--V 3.037439 4.951053 122 (T2)--V 3.037439 4.951053 123 (T1)--V 3.205239 5.056402 124 (T1)--V 3.205239 5.056402 125 (T1)--V 3.205239 5.056402 126 (T2)--V 3.233156 5.098849 127 (T2)--V 3.233156 5.098849 128 (T2)--V 3.233156 5.098849 129 (E)--V 3.324562 5.147056 130 (E)--V 3.324562 5.147056 131 (A1)--V 3.963130 10.541560 132 (A1)--V 4.311247 10.095147 133 (T2)--V 4.331722 10.115373 134 (T2)--V 4.331722 10.115373 135 (T2)--V 4.331722 10.115373 Orbital energies and kinetic energies (beta): 1 2 1 (A1)--O -14.648837 21.960536 2 (T2)--O -10.414362 15.884882 3 (T2)--O -10.414362 15.884882 4 (T2)--O -10.414362 15.884882 5 (A1)--O -10.414343 15.880952 6 (A1)--O -1.196454 1.779507 7 (T2)--O -0.925542 1.425084 8 (T2)--O -0.925542 1.425084 9 (T2)--O -0.925542 1.425084 10 (A1)--O -0.807479 1.477343 11 (T2)--O -0.698971 1.209905 12 (T2)--O -0.698971 1.209905 13 (T2)--O -0.698971 1.209905 14 (E)--O -0.622438 1.005157 15 (E)--O -0.622438 1.005157 16 (T1)--O -0.580313 1.123464 17 (T1)--O -0.580313 1.123464 18 (T1)--O -0.580313 1.123464 19 (T2)--O -0.579335 1.322246 20 (T2)--O -0.579335 1.322246 21 (T2)--O -0.579335 1.322246 22 (A1)--V -0.133021 1.097831 23 (A1)--V -0.068654 1.893804 24 (T2)--V -0.066620 1.237695 25 (T2)--V -0.066620 1.237695 26 (T2)--V -0.066620 1.237695 27 (T2)--V -0.026333 1.421953 28 (T2)--V -0.026333 1.421953 29 (T2)--V -0.026333 1.421953 30 (E)--V -0.011672 0.925506 31 (E)--V -0.011672 0.925506 32 (T2)--V -0.004245 1.251097 33 (T2)--V -0.004245 1.251097 34 (T2)--V -0.004245 1.251097 35 (T1)--V 0.038852 1.082476 36 (T1)--V 0.038852 1.082476 37 (T1)--V 0.038852 1.082476 38 (T2)--V 0.291581 1.860484 39 (T2)--V 0.291581 1.860484 40 (T2)--V 0.291581 1.860484 41 (E)--V 0.296782 1.612378 42 (E)--V 0.296782 1.612378 43 (A1)--V 0.371271 2.562282 44 (T2)--V 0.448491 1.799686 45 (T2)--V 0.448491 1.799686 46 (T2)--V 0.448491 1.799686 47 (T2)--V 0.548164 2.690319 48 (T2)--V 0.548164 2.690319 49 (T2)--V 0.548164 2.690319 50 (T1)--V 0.624860 2.185390 51 (T1)--V 0.624860 2.185390 52 (T1)--V 0.624860 2.185390 53 (T1)--V 0.678503 2.038214 54 (T1)--V 0.678503 2.038214 55 (T1)--V 0.678503 2.038214 56 (A1)--V 0.679613 2.464986 57 (A1)--V 0.729970 2.008575 58 (T2)--V 0.731185 2.542589 59 (T2)--V 0.731185 2.542589 60 (T2)--V 0.731185 2.542589 61 (E)--V 0.738209 2.409496 62 (E)--V 0.738209 2.409496 63 (T2)--V 0.779120 2.515079 64 (T2)--V 0.779120 2.515079 65 (T2)--V 0.779120 2.515079 66 (E)--V 1.035936 2.366921 67 (E)--V 1.035936 2.366921 68 (T2)--V 1.274852 2.475732 69 (T2)--V 1.274852 2.475732 70 (T2)--V 1.274852 2.475732 71 (T1)--V 1.302818 2.559870 72 (T1)--V 1.302818 2.559870 73 (T1)--V 1.302818 2.559870 74 (A1)--V 1.588091 3.270627 75 (T2)--V 1.618734 3.117682 76 (T2)--V 1.618734 3.117682 77 (T2)--V 1.618734 3.117682 78 (E)--V 1.638858 2.948339 79 (E)--V 1.638858 2.948339 80 (T2)--V 1.692579 3.373144 81 (T2)--V 1.692579 3.373144 82 (T2)--V 1.692579 3.373144 83 (T1)--V 1.822326 2.892463 84 (T1)--V 1.822326 2.892463 85 (T1)--V 1.822326 2.892463 86 (A2)--V 1.836648 2.834281 87 (T2)--V 1.868564 3.234675 88 (T2)--V 1.868564 3.234675 89 (T2)--V 1.868564 3.234675 90 (A1)--V 1.905928 3.698418 91 (T1)--V 1.913271 3.202758 92 (T1)--V 1.913271 3.202758 93 (T1)--V 1.913271 3.202758 94 (E)--V 1.923711 3.138785 95 (E)--V 1.923711 3.138785 96 (T2)--V 2.104952 3.465557 97 (T2)--V 2.104952 3.465557 98 (T2)--V 2.104952 3.465557 99 (T1)--V 2.218060 3.347054 100 (T1)--V 2.218060 3.347054 101 (T1)--V 2.218060 3.347054 102 (E)--V 2.406995 3.679479 103 (E)--V 2.406995 3.679479 104 (T2)--V 2.441411 3.628796 105 (T2)--V 2.441411 3.628796 106 (T2)--V 2.441411 3.628796 107 (A1)--V 2.472595 3.568919 108 (T2)--V 2.478534 3.768313 109 (T2)--V 2.478534 3.768313 110 (T2)--V 2.478534 3.768313 111 (T1)--V 2.664059 3.788418 112 (T1)--V 2.664059 3.788418 113 (T1)--V 2.664059 3.788418 114 (E)--V 2.712563 4.020473 115 (E)--V 2.712563 4.020473 116 (T2)--V 2.752723 4.201866 117 (T2)--V 2.752723 4.201866 118 (T2)--V 2.752723 4.201866 119 (A1)--V 2.959661 4.909458 120 (T2)--V 3.037439 4.951053 121 (T2)--V 3.037439 4.951053 122 (T2)--V 3.037439 4.951053 123 (T1)--V 3.205239 5.056402 124 (T1)--V 3.205239 5.056402 125 (T1)--V 3.205239 5.056402 126 (T2)--V 3.233156 5.098849 127 (T2)--V 3.233156 5.098849 128 (T2)--V 3.233156 5.098849 129 (E)--V 3.324562 5.147056 130 (E)--V 3.324562 5.147056 131 (A1)--V 3.963130 10.541560 132 (A1)--V 4.311247 10.095147 133 (T2)--V 4.331722 10.115373 134 (T2)--V 4.331722 10.115373 135 (T2)--V 4.331722 10.115373 Total kinetic energy from orbitals= 2.120107907303D+02 Exact polarizability: 47.619 0.000 47.619 0.000 0.000 47.619 Approx polarizability: 63.542 0.000 63.542 0.000 0.000 63.542 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 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 C(13) 0.00000 0.00000 0.00000 0.00000 6 H(1) 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 C(13) 0.00000 0.00000 0.00000 0.00000 10 H(1) 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 C(13) 0.00000 0.00000 0.00000 0.00000 14 H(1) 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 N(14) 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 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 2 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 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 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 6 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 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 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 10 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 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 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 14 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 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 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 --------------------------------------------------------------------------------- ******************************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-project_freq_td Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 2 C 1 S Val( 2S) 1.11516 3 C 1 S Ryd( 3S) 0.00132 4 C 1 S Ryd( 4S) 0.00001 5 C 1 px Val( 2p) 1.11813 6 C 1 px Ryd( 3p) 0.00313 7 C 1 py Val( 2p) 1.11813 8 C 1 py Ryd( 3p) 0.00313 9 C 1 pz Val( 2p) 1.11813 10 C 1 pz Ryd( 3p) 0.00313 11 C 1 dxy Ryd( 3d) 0.00114 12 C 1 dxz Ryd( 3d) 0.00114 13 C 1 dyz Ryd( 3d) 0.00114 14 C 1 dx2y2 Ryd( 3d) 0.00017 15 C 1 dz2 Ryd( 3d) 0.00017 16 H 2 S Val( 1S) 0.72990 17 H 2 S Ryd( 2S) 0.00050 18 H 2 px Ryd( 2p) 0.00019 19 H 2 py Ryd( 2p) 0.00012 20 H 2 pz Ryd( 2p) 0.00019 21 H 3 S Val( 1S) 0.72990 22 H 3 S Ryd( 2S) 0.00050 23 H 3 px Ryd( 2p) 0.00019 24 H 3 py Ryd( 2p) 0.00019 25 H 3 pz Ryd( 2p) 0.00012 26 H 4 S Val( 1S) 0.72990 27 H 4 S Ryd( 2S) 0.00050 28 H 4 px Ryd( 2p) 0.00012 29 H 4 py Ryd( 2p) 0.00019 30 H 4 pz Ryd( 2p) 0.00019 31 C 5 S Cor( 1S) 1.99947 32 C 5 S Val( 2S) 1.11516 33 C 5 S Ryd( 3S) 0.00132 34 C 5 S Ryd( 4S) 0.00001 35 C 5 px Val( 2p) 1.11813 36 C 5 px Ryd( 3p) 0.00313 37 C 5 py Val( 2p) 1.11813 38 C 5 py Ryd( 3p) 0.00313 39 C 5 pz Val( 2p) 1.11813 40 C 5 pz Ryd( 3p) 0.00313 41 C 5 dxy Ryd( 3d) 0.00114 42 C 5 dxz Ryd( 3d) 0.00114 43 C 5 dyz Ryd( 3d) 0.00114 44 C 5 dx2y2 Ryd( 3d) 0.00017 45 C 5 dz2 Ryd( 3d) 0.00017 46 H 6 S Val( 1S) 0.72990 47 H 6 S Ryd( 2S) 0.00050 48 H 6 px Ryd( 2p) 0.00019 49 H 6 py Ryd( 2p) 0.00012 50 H 6 pz Ryd( 2p) 0.00019 51 H 7 S Val( 1S) 0.72990 52 H 7 S Ryd( 2S) 0.00050 53 H 7 px Ryd( 2p) 0.00019 54 H 7 py Ryd( 2p) 0.00019 55 H 7 pz Ryd( 2p) 0.00012 56 H 8 S Val( 1S) 0.72990 57 H 8 S Ryd( 2S) 0.00050 58 H 8 px Ryd( 2p) 0.00012 59 H 8 py Ryd( 2p) 0.00019 60 H 8 pz Ryd( 2p) 0.00019 61 C 9 S Cor( 1S) 1.99947 62 C 9 S Val( 2S) 1.11516 63 C 9 S Ryd( 3S) 0.00132 64 C 9 S Ryd( 4S) 0.00001 65 C 9 px Val( 2p) 1.11813 66 C 9 px Ryd( 3p) 0.00313 67 C 9 py Val( 2p) 1.11813 68 C 9 py Ryd( 3p) 0.00313 69 C 9 pz Val( 2p) 1.11813 70 C 9 pz Ryd( 3p) 0.00313 71 C 9 dxy Ryd( 3d) 0.00114 72 C 9 dxz Ryd( 3d) 0.00114 73 C 9 dyz Ryd( 3d) 0.00114 74 C 9 dx2y2 Ryd( 3d) 0.00017 75 C 9 dz2 Ryd( 3d) 0.00017 76 H 10 S Val( 1S) 0.72990 77 H 10 S Ryd( 2S) 0.00050 78 H 10 px Ryd( 2p) 0.00012 79 H 10 py Ryd( 2p) 0.00019 80 H 10 pz Ryd( 2p) 0.00019 81 H 11 S Val( 1S) 0.72990 82 H 11 S Ryd( 2S) 0.00050 83 H 11 px Ryd( 2p) 0.00019 84 H 11 py Ryd( 2p) 0.00012 85 H 11 pz Ryd( 2p) 0.00019 86 H 12 S Val( 1S) 0.72990 87 H 12 S Ryd( 2S) 0.00050 88 H 12 px Ryd( 2p) 0.00019 89 H 12 py Ryd( 2p) 0.00019 90 H 12 pz Ryd( 2p) 0.00012 91 C 13 S Cor( 1S) 1.99947 92 C 13 S Val( 2S) 1.11516 93 C 13 S Ryd( 3S) 0.00132 94 C 13 S Ryd( 4S) 0.00001 95 C 13 px Val( 2p) 1.11813 96 C 13 px Ryd( 3p) 0.00313 97 C 13 py Val( 2p) 1.11813 98 C 13 py Ryd( 3p) 0.00313 99 C 13 pz Val( 2p) 1.11813 100 C 13 pz Ryd( 3p) 0.00313 101 C 13 dxy Ryd( 3d) 0.00114 102 C 13 dxz Ryd( 3d) 0.00114 103 C 13 dyz Ryd( 3d) 0.00114 104 C 13 dx2y2 Ryd( 3d) 0.00017 105 C 13 dz2 Ryd( 3d) 0.00017 106 H 14 S Val( 1S) 0.72990 107 H 14 S Ryd( 2S) 0.00050 108 H 14 px Ryd( 2p) 0.00019 109 H 14 py Ryd( 2p) 0.00019 110 H 14 pz Ryd( 2p) 0.00012 111 H 15 S Val( 1S) 0.72990 112 H 15 S Ryd( 2S) 0.00050 113 H 15 px Ryd( 2p) 0.00012 114 H 15 py Ryd( 2p) 0.00019 115 H 15 pz Ryd( 2p) 0.00019 116 H 16 S Val( 1S) 0.72990 117 H 16 S Ryd( 2S) 0.00050 118 H 16 px Ryd( 2p) 0.00019 119 H 16 py Ryd( 2p) 0.00012 120 H 16 pz Ryd( 2p) 0.00019 121 N 17 S Cor( 1S) 1.99950 122 N 17 S Val( 2S) 1.25376 123 N 17 S Ryd( 3S) 0.00062 124 N 17 S Ryd( 4S) 0.00000 125 N 17 px Val( 2p) 1.34533 126 N 17 px Ryd( 3p) 0.00024 127 N 17 py Val( 2p) 1.34533 128 N 17 py Ryd( 3p) 0.00024 129 N 17 pz Val( 2p) 1.34533 130 N 17 pz Ryd( 3p) 0.00024 131 N 17 dxy Ryd( 3d) 0.00106 132 N 17 dxz Ryd( 3d) 0.00106 133 N 17 dyz Ryd( 3d) 0.00106 134 N 17 dx2y2 Ryd( 3d) 0.00070 135 N 17 dz2 Ryd( 3d) 0.00070 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48351 1.99947 4.46955 0.01449 6.48351 H 2 0.26910 0.00000 0.72990 0.00100 0.73090 H 3 0.26910 0.00000 0.72990 0.00100 0.73090 H 4 0.26910 0.00000 0.72990 0.00100 0.73090 C 5 -0.48351 1.99947 4.46955 0.01449 6.48351 H 6 0.26910 0.00000 0.72990 0.00100 0.73090 H 7 0.26910 0.00000 0.72990 0.00100 0.73090 H 8 0.26910 0.00000 0.72990 0.00100 0.73090 C 9 -0.48351 1.99947 4.46955 0.01449 6.48351 H 10 0.26910 0.00000 0.72990 0.00100 0.73090 H 11 0.26910 0.00000 0.72990 0.00100 0.73090 H 12 0.26910 0.00000 0.72990 0.00100 0.73090 C 13 -0.48351 1.99947 4.46955 0.01449 6.48351 H 14 0.26910 0.00000 0.72990 0.00100 0.73090 H 15 0.26910 0.00000 0.72990 0.00100 0.73090 H 16 0.26910 0.00000 0.72990 0.00100 0.73090 N 17 -0.29516 1.99950 5.28976 0.00591 7.29516 ======================================================================= * Total * 1.00000 9.99736 31.92672 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92672 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99973 -10.29168 2 C 1 S Val( 2S) 0.55758 -0.47640 3 C 1 S Ryd( 3S) 0.00066 1.10824 4 C 1 S Ryd( 4S) 0.00001 4.13172 5 C 1 px Val( 2p) 0.55907 -0.28837 6 C 1 px Ryd( 3p) 0.00157 0.48243 7 C 1 py Val( 2p) 0.55907 -0.28837 8 C 1 py Ryd( 3p) 0.00157 0.48243 9 C 1 pz Val( 2p) 0.55907 -0.28837 10 C 1 pz Ryd( 3p) 0.00157 0.48243 11 C 1 dxy Ryd( 3d) 0.00057 2.26501 12 C 1 dxz Ryd( 3d) 0.00057 2.26501 13 C 1 dyz Ryd( 3d) 0.00057 2.26501 14 C 1 dx2y2 Ryd( 3d) 0.00008 1.85419 15 C 1 dz2 Ryd( 3d) 0.00008 1.85419 16 H 2 S Val( 1S) 0.36495 -0.09192 17 H 2 S Ryd( 2S) 0.00025 0.47455 18 H 2 px Ryd( 2p) 0.00009 2.37463 19 H 2 py Ryd( 2p) 0.00006 2.35324 20 H 2 pz Ryd( 2p) 0.00009 2.37463 21 H 3 S Val( 1S) 0.36495 -0.09192 22 H 3 S Ryd( 2S) 0.00025 0.47455 23 H 3 px Ryd( 2p) 0.00009 2.37463 24 H 3 py Ryd( 2p) 0.00009 2.37463 25 H 3 pz Ryd( 2p) 0.00006 2.35324 26 H 4 S Val( 1S) 0.36495 -0.09192 27 H 4 S Ryd( 2S) 0.00025 0.47455 28 H 4 px Ryd( 2p) 0.00006 2.35324 29 H 4 py Ryd( 2p) 0.00009 2.37463 30 H 4 pz Ryd( 2p) 0.00009 2.37463 31 C 5 S Cor( 1S) 0.99973 -10.29168 32 C 5 S Val( 2S) 0.55758 -0.47640 33 C 5 S Ryd( 3S) 0.00066 1.10824 34 C 5 S Ryd( 4S) 0.00001 4.13172 35 C 5 px Val( 2p) 0.55907 -0.28837 36 C 5 px Ryd( 3p) 0.00157 0.48243 37 C 5 py Val( 2p) 0.55907 -0.28837 38 C 5 py Ryd( 3p) 0.00157 0.48243 39 C 5 pz Val( 2p) 0.55907 -0.28837 40 C 5 pz Ryd( 3p) 0.00157 0.48243 41 C 5 dxy Ryd( 3d) 0.00057 2.26501 42 C 5 dxz Ryd( 3d) 0.00057 2.26501 43 C 5 dyz Ryd( 3d) 0.00057 2.26501 44 C 5 dx2y2 Ryd( 3d) 0.00008 1.85419 45 C 5 dz2 Ryd( 3d) 0.00008 1.85419 46 H 6 S Val( 1S) 0.36495 -0.09192 47 H 6 S Ryd( 2S) 0.00025 0.47455 48 H 6 px Ryd( 2p) 0.00009 2.37463 49 H 6 py Ryd( 2p) 0.00006 2.35324 50 H 6 pz Ryd( 2p) 0.00009 2.37463 51 H 7 S Val( 1S) 0.36495 -0.09192 52 H 7 S Ryd( 2S) 0.00025 0.47455 53 H 7 px Ryd( 2p) 0.00009 2.37463 54 H 7 py Ryd( 2p) 0.00009 2.37463 55 H 7 pz Ryd( 2p) 0.00006 2.35324 56 H 8 S Val( 1S) 0.36495 -0.09192 57 H 8 S Ryd( 2S) 0.00025 0.47455 58 H 8 px Ryd( 2p) 0.00006 2.35324 59 H 8 py Ryd( 2p) 0.00009 2.37463 60 H 8 pz Ryd( 2p) 0.00009 2.37463 61 C 9 S Cor( 1S) 0.99973 -10.29168 62 C 9 S Val( 2S) 0.55758 -0.47640 63 C 9 S Ryd( 3S) 0.00066 1.10824 64 C 9 S Ryd( 4S) 0.00001 4.13172 65 C 9 px Val( 2p) 0.55907 -0.28837 66 C 9 px Ryd( 3p) 0.00157 0.48243 67 C 9 py Val( 2p) 0.55907 -0.28837 68 C 9 py Ryd( 3p) 0.00157 0.48243 69 C 9 pz Val( 2p) 0.55907 -0.28837 70 C 9 pz Ryd( 3p) 0.00157 0.48243 71 C 9 dxy Ryd( 3d) 0.00057 2.26501 72 C 9 dxz Ryd( 3d) 0.00057 2.26501 73 C 9 dyz Ryd( 3d) 0.00057 2.26501 74 C 9 dx2y2 Ryd( 3d) 0.00008 1.85419 75 C 9 dz2 Ryd( 3d) 0.00008 1.85419 76 H 10 S Val( 1S) 0.36495 -0.09192 77 H 10 S Ryd( 2S) 0.00025 0.47455 78 H 10 px Ryd( 2p) 0.00006 2.35324 79 H 10 py Ryd( 2p) 0.00009 2.37463 80 H 10 pz Ryd( 2p) 0.00009 2.37463 81 H 11 S Val( 1S) 0.36495 -0.09192 82 H 11 S Ryd( 2S) 0.00025 0.47455 83 H 11 px Ryd( 2p) 0.00009 2.37463 84 H 11 py Ryd( 2p) 0.00006 2.35324 85 H 11 pz Ryd( 2p) 0.00009 2.37463 86 H 12 S Val( 1S) 0.36495 -0.09192 87 H 12 S Ryd( 2S) 0.00025 0.47455 88 H 12 px Ryd( 2p) 0.00009 2.37463 89 H 12 py Ryd( 2p) 0.00009 2.37463 90 H 12 pz Ryd( 2p) 0.00006 2.35324 91 C 13 S Cor( 1S) 0.99973 -10.29168 92 C 13 S Val( 2S) 0.55758 -0.47640 93 C 13 S Ryd( 3S) 0.00066 1.10824 94 C 13 S Ryd( 4S) 0.00001 4.13172 95 C 13 px Val( 2p) 0.55907 -0.28837 96 C 13 px Ryd( 3p) 0.00157 0.48243 97 C 13 py Val( 2p) 0.55907 -0.28837 98 C 13 py Ryd( 3p) 0.00157 0.48243 99 C 13 pz Val( 2p) 0.55907 -0.28837 100 C 13 pz Ryd( 3p) 0.00157 0.48243 101 C 13 dxy Ryd( 3d) 0.00057 2.26501 102 C 13 dxz Ryd( 3d) 0.00057 2.26501 103 C 13 dyz Ryd( 3d) 0.00057 2.26501 104 C 13 dx2y2 Ryd( 3d) 0.00008 1.85419 105 C 13 dz2 Ryd( 3d) 0.00008 1.85419 106 H 14 S Val( 1S) 0.36495 -0.09192 107 H 14 S Ryd( 2S) 0.00025 0.47455 108 H 14 px Ryd( 2p) 0.00009 2.37463 109 H 14 py Ryd( 2p) 0.00009 2.37463 110 H 14 pz Ryd( 2p) 0.00006 2.35324 111 H 15 S Val( 1S) 0.36495 -0.09192 112 H 15 S Ryd( 2S) 0.00025 0.47455 113 H 15 px Ryd( 2p) 0.00006 2.35324 114 H 15 py Ryd( 2p) 0.00009 2.37463 115 H 15 pz Ryd( 2p) 0.00009 2.37463 116 H 16 S Val( 1S) 0.36495 -0.09192 117 H 16 S Ryd( 2S) 0.00025 0.47455 118 H 16 px Ryd( 2p) 0.00009 2.37463 119 H 16 py Ryd( 2p) 0.00006 2.35324 120 H 16 pz Ryd( 2p) 0.00009 2.37463 121 N 17 S Cor( 1S) 0.99975 -14.47977 122 N 17 S Val( 2S) 0.62688 -0.81913 123 N 17 S Ryd( 3S) 0.00031 1.57257 124 N 17 S Ryd( 4S) 0.00000 3.84419 125 N 17 px Val( 2p) 0.67267 -0.49712 126 N 17 px Ryd( 3p) 0.00012 0.77519 127 N 17 py Val( 2p) 0.67267 -0.49712 128 N 17 py Ryd( 3p) 0.00012 0.77519 129 N 17 pz Val( 2p) 0.67267 -0.49712 130 N 17 pz Ryd( 3p) 0.00012 0.77519 131 N 17 dxy Ryd( 3d) 0.00053 2.14127 132 N 17 dxz Ryd( 3d) 0.00053 2.14127 133 N 17 dyz Ryd( 3d) 0.00053 2.14127 134 N 17 dx2y2 Ryd( 3d) 0.00035 1.71275 135 N 17 dz2 Ryd( 3d) 0.00035 1.71275 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24176 0.99973 2.23478 0.00725 3.24176 H 2 0.13455 0.00000 0.36495 0.00050 0.36545 H 3 0.13455 0.00000 0.36495 0.00050 0.36545 H 4 0.13455 0.00000 0.36495 0.00050 0.36545 C 5 -0.24176 0.99973 2.23478 0.00725 3.24176 H 6 0.13455 0.00000 0.36495 0.00050 0.36545 H 7 0.13455 0.00000 0.36495 0.00050 0.36545 H 8 0.13455 0.00000 0.36495 0.00050 0.36545 C 9 -0.24176 0.99973 2.23478 0.00725 3.24176 H 10 0.13455 0.00000 0.36495 0.00050 0.36545 H 11 0.13455 0.00000 0.36495 0.00050 0.36545 H 12 0.13455 0.00000 0.36495 0.00050 0.36545 C 13 -0.24176 0.99973 2.23478 0.00725 3.24176 H 14 0.13455 0.00000 0.36495 0.00050 0.36545 H 15 0.13455 0.00000 0.36495 0.00050 0.36545 H 16 0.13455 0.00000 0.36495 0.00050 0.36545 N 17 -0.14758 0.99975 2.64488 0.00295 3.64758 ======================================================================= * Total * 0.50000 4.99868 15.96336 0.03796 21.00000 Natural Population -------------------------------------------------------- Core 4.99868 ( 99.9736% of 5) Valence 15.96336 ( 99.7710% of 16) Natural Minimal Basis 20.96204 ( 99.8193% of 21) Natural Rydberg Basis 0.03796 ( 0.1807% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.56)2p( 1.68) H 2 1S( 0.36) H 3 1S( 0.36) H 4 1S( 0.36) C 5 [core]2S( 0.56)2p( 1.68) H 6 1S( 0.36) H 7 1S( 0.36) H 8 1S( 0.36) C 9 [core]2S( 0.56)2p( 1.68) H 10 1S( 0.36) H 11 1S( 0.36) H 12 1S( 0.36) C 13 [core]2S( 0.56)2p( 1.68) H 14 1S( 0.36) H 15 1S( 0.36) H 16 1S( 0.36) N 17 [core]2S( 0.63)2p( 2.02) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.91481 0.08519 5 16 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.99867 ( 99.973% of 5) Valence Lewis 15.91614 ( 99.476% of 16) ================== ============================ Total Lewis 20.91481 ( 99.594% of 21) ----------------------------------------------------- Valence non-Lewis 0.06358 ( 0.303% of 21) Rydberg non-Lewis 0.02161 ( 0.103% of 21) ================== ============================ Total non-Lewis 0.08519 ( 0.406% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99559) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 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 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 2. (0.99559) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 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 3. (0.99559) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 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 4. (0.99226) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.78%)p 3.80( 79.05%)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 ( 66.35%) 0.8146* N 17 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 5. (0.99559) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -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 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 6. (0.99559) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -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 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (0.99559) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -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 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 8. (0.99226) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.78%)p 3.80( 79.05%)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 ( 66.35%) 0.8146* N 17 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 9. (0.99559) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -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 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 10. (0.99559) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 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 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 11. (0.99559) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 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 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 12. (0.99226) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.78%)p 3.80( 79.05%)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 ( 66.35%) 0.8146* N 17 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 13. (0.99559) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -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 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 14. (0.99559) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 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 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 15. (0.99559) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -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 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 16. (0.99226) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.78%)p 3.80( 79.05%)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 ( 66.35%) 0.8146* N 17 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 17. (0.99973) CR ( 1) C 1 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 18. (0.99973) CR ( 1) C 5 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 9 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 13 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. (0.99975) CR ( 1) N 17 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 22. (0.00152) RY*( 1) C 1 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 23. (0.00152) RY*( 2) C 1 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 24. (0.00072) RY*( 3) C 1 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 25. (0.00013) RY*( 4) C 1 s( 36.89%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0160 0.5763 0.1911 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0941 0.0941 0.0941 0.0000 0.0000 26. (0.00000) RY*( 5) C 1 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 27. (0.00001) RY*( 6) C 1 s( 1.33%)p 3.34( 4.44%)d70.78( 94.23%) 28. (0.00001) RY*( 7) C 1 s( 1.35%)p 3.28( 4.43%)d69.75( 94.22%) 29. (0.00001) RY*( 8) C 1 s( 1.46%)p 2.96( 4.33%)d64.34( 94.21%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.58%)d26.90( 96.41%) 31. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 32. (0.00025) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0295 -0.0200 0.0295 33. (0.00002) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00003) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00025) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0295 0.0295 -0.0200 37. (0.00003) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00002) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00025) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0200 0.0295 0.0295 41. (0.00002) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00152) RY*( 1) C 5 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 45. (0.00152) RY*( 2) C 5 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 46. (0.00072) RY*( 3) C 5 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 47. (0.00013) RY*( 4) C 5 s( 36.89%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0160 0.5763 0.1911 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0941 -0.0941 -0.0941 0.0000 0.0000 48. (0.00000) RY*( 5) C 5 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 49. (0.00001) RY*( 6) C 5 s( 1.33%)p 3.34( 4.44%)d70.78( 94.23%) 50. (0.00001) RY*( 7) C 5 s( 1.35%)p 3.28( 4.43%)d69.75( 94.22%) 51. (0.00001) RY*( 8) C 5 s( 1.46%)p 2.96( 4.33%)d64.34( 94.21%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.58%)d26.90( 96.41%) 53. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 54. (0.00025) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0295 0.0200 0.0295 55. (0.00002) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00003) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00025) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0295 -0.0295 -0.0200 59. (0.00003) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00002) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00025) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0200 -0.0295 0.0295 63. (0.00002) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00003) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00152) RY*( 1) C 9 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 67. (0.00152) RY*( 2) C 9 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 68. (0.00072) RY*( 3) C 9 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 69. (0.00013) RY*( 4) C 9 s( 36.89%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0160 0.5763 0.1911 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0941 -0.0941 0.0941 0.0000 0.0000 70. (0.00000) RY*( 5) C 9 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 71. (0.00001) RY*( 6) C 9 s( 1.33%)p 3.34( 4.44%)d70.78( 94.23%) 72. (0.00001) RY*( 7) C 9 s( 1.35%)p 3.28( 4.43%)d69.75( 94.22%) 73. (0.00001) RY*( 8) C 9 s( 1.46%)p 2.96( 4.33%)d64.34( 94.21%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.58%)d26.90( 96.41%) 75. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 76. (0.00025) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0200 -0.0295 -0.0295 77. (0.00002) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00003) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00025) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0295 0.0200 -0.0295 81. (0.00002) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00003) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00025) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0295 -0.0295 0.0200 85. (0.00003) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00002) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00152) RY*( 1) C 13 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 89. (0.00152) RY*( 2) C 13 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 90. (0.00072) RY*( 3) C 13 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 91. (0.00013) RY*( 4) C 13 s( 36.89%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0160 0.5763 0.1911 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0941 0.0941 -0.0941 0.0000 0.0000 92. (0.00000) RY*( 5) C 13 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 93. (0.00001) RY*( 6) C 13 s( 1.33%)p 3.34( 4.44%)d70.78( 94.23%) 94. (0.00001) RY*( 7) C 13 s( 1.35%)p 3.28( 4.43%)d69.75( 94.22%) 95. (0.00001) RY*( 8) C 13 s( 1.46%)p 2.96( 4.33%)d64.34( 94.21%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.58%)d26.90( 96.41%) 97. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 98. (0.00025) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0295 0.0295 0.0200 99. (0.00003) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00002) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00025) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0200 0.0295 -0.0295 103. (0.00002) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00003) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00025) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0295 -0.0200 -0.0295 107. (0.00002) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00003) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00035) RY*( 1) N 17 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 111. (0.00035) RY*( 2) N 17 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 112. (0.00031) RY*( 3) N 17 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 113. (0.00029) RY*( 4) N 17 s( 0.00%)p 1.00( 5.75%)d16.40( 94.25%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9708 0.0000 0.0000 114. (0.00029) RY*( 5) N 17 s( 0.00%)p 1.00( 5.75%)d16.40( 94.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2389 0.9708 0.0000 0.0000 0.0000 0.0000 115. (0.00029) RY*( 6) N 17 s( 0.00%)p 1.00( 5.75%)d16.40( 94.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2389 0.0000 0.0000 0.0000 0.9708 0.0000 0.0000 0.0000 116. (0.00011) RY*( 7) N 17 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.2388 0.0000 0.0000 0.0000 0.0000 117. (0.00011) RY*( 8) N 17 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2388 0.0000 0.0000 118. (0.00011) RY*( 9) N 17 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 0.0000 0.0000 0.2388 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00229) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -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 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 121. (0.00229) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -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 122. (0.00229) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -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 123. (0.00902) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.78%)p 3.80( 79.05%)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 ( 33.65%) -0.5801* N 17 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 124. (0.00229) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 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 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00229) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 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 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00229) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 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 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.00902) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.78%)p 3.80( 79.05%)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 ( 33.65%) -0.5801* N 17 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 128. (0.00229) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 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 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 129. (0.00229) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -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 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 130. (0.00229) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -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 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 131. (0.00902) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.78%)p 3.80( 79.05%)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 ( 33.65%) -0.5801* N 17 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 132. (0.00229) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 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 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 133. (0.00229) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -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 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 134. (0.00229) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 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 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 135. (0.00902) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.78%)p 3.80( 79.05%)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 ( 33.65%) -0.5801* N 17 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 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) C 1 - H 2 /135. BD*( 1) C 13 - N 17 1.31 0.77 0.040 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 5 - N 17 1.31 0.77 0.040 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 9 - N 17 1.31 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 0.64 1.60 0.040 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.49 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.47 1.60 0.035 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 0.54 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.33 0.97 0.023 4. BD ( 1) C 1 - N 17 /128. BD*( 1) C 9 - H 10 0.54 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.33 0.97 0.023 4. BD ( 1) C 1 - N 17 /134. BD*( 1) C 13 - H 16 0.54 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.33 0.97 0.023 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 9 - N 17 1.31 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 1.31 0.77 0.040 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 13 - N 17 1.31 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 0.64 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.47 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.49 1.60 0.035 8. BD ( 1) C 5 - N 17 /121. BD*( 1) C 1 - H 3 0.54 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.33 0.97 0.023 8. BD ( 1) C 5 - N 17 /129. BD*( 1) C 9 - H 11 0.54 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.33 0.97 0.023 8. BD ( 1) C 5 - N 17 /133. BD*( 1) C 13 - H 15 0.54 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.33 0.97 0.023 9. BD ( 1) C 9 - H 10 /123. BD*( 1) C 1 - N 17 1.31 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - N 17 1.31 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 1.31 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.49 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.47 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 0.64 1.60 0.040 12. BD ( 1) C 9 - N 17 /122. BD*( 1) C 1 - H 4 0.54 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.33 0.97 0.023 12. BD ( 1) C 9 - N 17 /124. BD*( 1) C 5 - H 6 0.54 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.33 0.97 0.023 12. BD ( 1) C 9 - N 17 /132. BD*( 1) C 13 - H 14 0.54 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.33 0.97 0.023 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 9 - N 17 1.31 0.77 0.040 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 5 - N 17 1.31 0.77 0.040 15. BD ( 1) C 13 - H 16 /123. BD*( 1) C 1 - N 17 1.31 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.47 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.49 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 0.64 1.60 0.040 16. BD ( 1) C 13 - N 17 /120. BD*( 1) C 1 - H 2 0.54 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.33 0.97 0.023 16. BD ( 1) C 13 - N 17 /126. BD*( 1) C 5 - H 8 0.54 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.33 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 0.54 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.33 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.27 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.27 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.27 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.27 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.27 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.27 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.27 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.27 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.27 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.27 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.27 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.27 10.76 0.067 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.39 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.39 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.39 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.39 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 0.99559 -0.71138 135(v) 2. BD ( 1) C 1 - H 3 0.99559 -0.71138 127(v) 3. BD ( 1) C 1 - H 4 0.99559 -0.71138 131(v) 4. BD ( 1) C 1 - N 17 0.99226 -0.90691 45(v),125(v),128(v),134(v) 66(v),88(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 0.99559 -0.71138 131(v) 6. BD ( 1) C 5 - H 7 0.99559 -0.71138 123(v) 7. BD ( 1) C 5 - H 8 0.99559 -0.71138 135(v) 8. BD ( 1) C 5 - N 17 0.99226 -0.90691 23(v),121(v),129(v),133(v) 88(v),66(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 0.99559 -0.71138 123(v) 10. BD ( 1) C 9 - H 11 0.99559 -0.71138 127(v) 11. BD ( 1) C 9 - H 12 0.99559 -0.71138 135(v) 12. BD ( 1) C 9 - N 17 0.99226 -0.90691 89(v),122(v),124(v),132(v) 22(v),44(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 0.99559 -0.71138 131(v) 14. BD ( 1) C 13 - H 15 0.99559 -0.71138 127(v) 15. BD ( 1) C 13 - H 16 0.99559 -0.71138 123(v) 16. BD ( 1) C 13 - N 17 0.99226 -0.90691 67(v),120(v),126(v),130(v) 44(v),22(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 0.99973 -10.29154 32(v),36(v),40(v) 18. CR ( 1) C 5 0.99973 -10.29154 54(v),58(v),62(v) 19. CR ( 1) C 9 0.99973 -10.29154 76(v),80(v),84(v) 20. CR ( 1) C 13 0.99973 -10.29154 98(v),102(v),106(v) 21. CR ( 1) N 17 0.99975 -14.47991 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00152 0.69107 23. RY*( 2) C 1 0.00152 0.69107 24. RY*( 3) C 1 0.00072 0.91419 25. RY*( 4) C 1 0.00013 0.83238 26. RY*( 5) C 1 0.00000 3.92949 27. RY*( 6) C 1 0.00001 2.14746 28. RY*( 7) C 1 0.00001 2.14693 29. RY*( 8) C 1 0.00001 2.14320 30. RY*( 9) C 1 0.00001 1.83146 31. RY*( 10) C 1 0.00001 1.83146 32. RY*( 1) H 2 0.00025 0.46984 33. RY*( 2) H 2 0.00002 2.15979 34. RY*( 3) H 2 0.00003 2.17029 35. RY*( 4) H 2 0.00000 2.77211 36. RY*( 1) H 3 0.00025 0.46984 37. RY*( 2) H 3 0.00003 2.17029 38. RY*( 3) H 3 0.00002 2.15979 39. RY*( 4) H 3 0.00000 2.77211 40. RY*( 1) H 4 0.00025 0.46984 41. RY*( 2) H 4 0.00002 2.15979 42. RY*( 3) H 4 0.00003 2.17029 43. RY*( 4) H 4 0.00000 2.77211 44. RY*( 1) C 5 0.00152 0.69107 45. RY*( 2) C 5 0.00152 0.69107 46. RY*( 3) C 5 0.00072 0.91419 47. RY*( 4) C 5 0.00013 0.83238 48. RY*( 5) C 5 0.00000 3.92949 49. RY*( 6) C 5 0.00001 2.14746 50. RY*( 7) C 5 0.00001 2.14693 51. RY*( 8) C 5 0.00001 2.14320 52. RY*( 9) C 5 0.00001 1.83146 53. RY*( 10) C 5 0.00001 1.83146 54. RY*( 1) H 6 0.00025 0.46984 55. RY*( 2) H 6 0.00002 2.15979 56. RY*( 3) H 6 0.00003 2.17029 57. RY*( 4) H 6 0.00000 2.77211 58. RY*( 1) H 7 0.00025 0.46984 59. RY*( 2) H 7 0.00003 2.17029 60. RY*( 3) H 7 0.00002 2.15979 61. RY*( 4) H 7 0.00000 2.77211 62. RY*( 1) H 8 0.00025 0.46984 63. RY*( 2) H 8 0.00002 2.15979 64. RY*( 3) H 8 0.00003 2.17029 65. RY*( 4) H 8 0.00000 2.77211 66. RY*( 1) C 9 0.00152 0.69107 67. RY*( 2) C 9 0.00152 0.69107 68. RY*( 3) C 9 0.00072 0.91419 69. RY*( 4) C 9 0.00013 0.83238 70. RY*( 5) C 9 0.00000 3.92949 71. RY*( 6) C 9 0.00001 2.14746 72. RY*( 7) C 9 0.00001 2.14693 73. RY*( 8) C 9 0.00001 2.14320 74. RY*( 9) C 9 0.00001 1.83146 75. RY*( 10) C 9 0.00001 1.83146 76. RY*( 1) H 10 0.00025 0.46984 77. RY*( 2) H 10 0.00002 2.15979 78. RY*( 3) H 10 0.00003 2.17029 79. RY*( 4) H 10 0.00000 2.77211 80. RY*( 1) H 11 0.00025 0.46984 81. RY*( 2) H 11 0.00002 2.15979 82. RY*( 3) H 11 0.00003 2.17029 83. RY*( 4) H 11 0.00000 2.77211 84. RY*( 1) H 12 0.00025 0.46984 85. RY*( 2) H 12 0.00003 2.17029 86. RY*( 3) H 12 0.00002 2.15979 87. RY*( 4) H 12 0.00000 2.77211 88. RY*( 1) C 13 0.00152 0.69107 89. RY*( 2) C 13 0.00152 0.69107 90. RY*( 3) C 13 0.00072 0.91419 91. RY*( 4) C 13 0.00013 0.83238 92. RY*( 5) C 13 0.00000 3.92949 93. RY*( 6) C 13 0.00001 2.14746 94. RY*( 7) C 13 0.00001 2.14693 95. RY*( 8) C 13 0.00001 2.14320 96. RY*( 9) C 13 0.00001 1.83146 97. RY*( 10) C 13 0.00001 1.83146 98. RY*( 1) H 14 0.00025 0.46984 99. RY*( 2) H 14 0.00003 2.17029 100. RY*( 3) H 14 0.00002 2.15979 101. RY*( 4) H 14 0.00000 2.77211 102. RY*( 1) H 15 0.00025 0.46984 103. RY*( 2) H 15 0.00002 2.15979 104. RY*( 3) H 15 0.00003 2.17029 105. RY*( 4) H 15 0.00000 2.77211 106. RY*( 1) H 16 0.00025 0.46984 107. RY*( 2) H 16 0.00002 2.15979 108. RY*( 3) H 16 0.00003 2.17029 109. RY*( 4) H 16 0.00000 2.77211 110. RY*( 1) N 17 0.00035 1.71275 111. RY*( 2) N 17 0.00035 1.71275 112. RY*( 3) N 17 0.00031 1.57227 113. RY*( 4) N 17 0.00029 2.12429 114. RY*( 5) N 17 0.00029 2.12429 115. RY*( 6) N 17 0.00029 2.12429 116. RY*( 7) N 17 0.00011 0.78990 117. RY*( 8) N 17 0.00011 0.78990 118. RY*( 9) N 17 0.00011 0.78990 119. RY*( 10) N 17 0.00000 3.84419 120. BD*( 1) C 1 - H 2 0.00229 0.27778 121. BD*( 1) C 1 - H 3 0.00229 0.27778 122. BD*( 1) C 1 - H 4 0.00229 0.27778 123. BD*( 1) C 1 - N 17 0.00902 0.06154 124. BD*( 1) C 5 - H 6 0.00229 0.27778 125. BD*( 1) C 5 - H 7 0.00229 0.27778 126. BD*( 1) C 5 - H 8 0.00229 0.27778 127. BD*( 1) C 5 - N 17 0.00902 0.06154 128. BD*( 1) C 9 - H 10 0.00229 0.27778 129. BD*( 1) C 9 - H 11 0.00229 0.27778 130. BD*( 1) C 9 - H 12 0.00229 0.27778 131. BD*( 1) C 9 - N 17 0.00902 0.06154 132. BD*( 1) C 13 - H 14 0.00229 0.27778 133. BD*( 1) C 13 - H 15 0.00229 0.27778 134. BD*( 1) C 13 - H 16 0.00229 0.27778 135. BD*( 1) C 13 - N 17 0.00902 0.06154 ------------------------------- Total Lewis 20.91481 ( 99.5944%) 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 C 1 S Cor( 1S) 0.99973 -10.29168 2 C 1 S Val( 2S) 0.55758 -0.47640 3 C 1 S Ryd( 3S) 0.00066 1.10824 4 C 1 S Ryd( 4S) 0.00001 4.13172 5 C 1 px Val( 2p) 0.55907 -0.28837 6 C 1 px Ryd( 3p) 0.00157 0.48243 7 C 1 py Val( 2p) 0.55907 -0.28837 8 C 1 py Ryd( 3p) 0.00157 0.48243 9 C 1 pz Val( 2p) 0.55907 -0.28837 10 C 1 pz Ryd( 3p) 0.00157 0.48243 11 C 1 dxy Ryd( 3d) 0.00057 2.26501 12 C 1 dxz Ryd( 3d) 0.00057 2.26501 13 C 1 dyz Ryd( 3d) 0.00057 2.26501 14 C 1 dx2y2 Ryd( 3d) 0.00008 1.85419 15 C 1 dz2 Ryd( 3d) 0.00008 1.85419 16 H 2 S Val( 1S) 0.36495 -0.09192 17 H 2 S Ryd( 2S) 0.00025 0.47455 18 H 2 px Ryd( 2p) 0.00009 2.37463 19 H 2 py Ryd( 2p) 0.00006 2.35324 20 H 2 pz Ryd( 2p) 0.00009 2.37463 21 H 3 S Val( 1S) 0.36495 -0.09192 22 H 3 S Ryd( 2S) 0.00025 0.47455 23 H 3 px Ryd( 2p) 0.00009 2.37463 24 H 3 py Ryd( 2p) 0.00009 2.37463 25 H 3 pz Ryd( 2p) 0.00006 2.35324 26 H 4 S Val( 1S) 0.36495 -0.09192 27 H 4 S Ryd( 2S) 0.00025 0.47455 28 H 4 px Ryd( 2p) 0.00006 2.35324 29 H 4 py Ryd( 2p) 0.00009 2.37463 30 H 4 pz Ryd( 2p) 0.00009 2.37463 31 C 5 S Cor( 1S) 0.99973 -10.29168 32 C 5 S Val( 2S) 0.55758 -0.47640 33 C 5 S Ryd( 3S) 0.00066 1.10824 34 C 5 S Ryd( 4S) 0.00001 4.13172 35 C 5 px Val( 2p) 0.55907 -0.28837 36 C 5 px Ryd( 3p) 0.00157 0.48243 37 C 5 py Val( 2p) 0.55907 -0.28837 38 C 5 py Ryd( 3p) 0.00157 0.48243 39 C 5 pz Val( 2p) 0.55907 -0.28837 40 C 5 pz Ryd( 3p) 0.00157 0.48243 41 C 5 dxy Ryd( 3d) 0.00057 2.26501 42 C 5 dxz Ryd( 3d) 0.00057 2.26501 43 C 5 dyz Ryd( 3d) 0.00057 2.26501 44 C 5 dx2y2 Ryd( 3d) 0.00008 1.85419 45 C 5 dz2 Ryd( 3d) 0.00008 1.85419 46 H 6 S Val( 1S) 0.36495 -0.09192 47 H 6 S Ryd( 2S) 0.00025 0.47455 48 H 6 px Ryd( 2p) 0.00009 2.37463 49 H 6 py Ryd( 2p) 0.00006 2.35324 50 H 6 pz Ryd( 2p) 0.00009 2.37463 51 H 7 S Val( 1S) 0.36495 -0.09192 52 H 7 S Ryd( 2S) 0.00025 0.47455 53 H 7 px Ryd( 2p) 0.00009 2.37463 54 H 7 py Ryd( 2p) 0.00009 2.37463 55 H 7 pz Ryd( 2p) 0.00006 2.35324 56 H 8 S Val( 1S) 0.36495 -0.09192 57 H 8 S Ryd( 2S) 0.00025 0.47455 58 H 8 px Ryd( 2p) 0.00006 2.35324 59 H 8 py Ryd( 2p) 0.00009 2.37463 60 H 8 pz Ryd( 2p) 0.00009 2.37463 61 C 9 S Cor( 1S) 0.99973 -10.29168 62 C 9 S Val( 2S) 0.55758 -0.47640 63 C 9 S Ryd( 3S) 0.00066 1.10824 64 C 9 S Ryd( 4S) 0.00001 4.13172 65 C 9 px Val( 2p) 0.55907 -0.28837 66 C 9 px Ryd( 3p) 0.00157 0.48243 67 C 9 py Val( 2p) 0.55907 -0.28837 68 C 9 py Ryd( 3p) 0.00157 0.48243 69 C 9 pz Val( 2p) 0.55907 -0.28837 70 C 9 pz Ryd( 3p) 0.00157 0.48243 71 C 9 dxy Ryd( 3d) 0.00057 2.26501 72 C 9 dxz Ryd( 3d) 0.00057 2.26501 73 C 9 dyz Ryd( 3d) 0.00057 2.26501 74 C 9 dx2y2 Ryd( 3d) 0.00008 1.85419 75 C 9 dz2 Ryd( 3d) 0.00008 1.85419 76 H 10 S Val( 1S) 0.36495 -0.09192 77 H 10 S Ryd( 2S) 0.00025 0.47455 78 H 10 px Ryd( 2p) 0.00006 2.35324 79 H 10 py Ryd( 2p) 0.00009 2.37463 80 H 10 pz Ryd( 2p) 0.00009 2.37463 81 H 11 S Val( 1S) 0.36495 -0.09192 82 H 11 S Ryd( 2S) 0.00025 0.47455 83 H 11 px Ryd( 2p) 0.00009 2.37463 84 H 11 py Ryd( 2p) 0.00006 2.35324 85 H 11 pz Ryd( 2p) 0.00009 2.37463 86 H 12 S Val( 1S) 0.36495 -0.09192 87 H 12 S Ryd( 2S) 0.00025 0.47455 88 H 12 px Ryd( 2p) 0.00009 2.37463 89 H 12 py Ryd( 2p) 0.00009 2.37463 90 H 12 pz Ryd( 2p) 0.00006 2.35324 91 C 13 S Cor( 1S) 0.99973 -10.29168 92 C 13 S Val( 2S) 0.55758 -0.47640 93 C 13 S Ryd( 3S) 0.00066 1.10824 94 C 13 S Ryd( 4S) 0.00001 4.13172 95 C 13 px Val( 2p) 0.55907 -0.28837 96 C 13 px Ryd( 3p) 0.00157 0.48243 97 C 13 py Val( 2p) 0.55907 -0.28837 98 C 13 py Ryd( 3p) 0.00157 0.48243 99 C 13 pz Val( 2p) 0.55907 -0.28837 100 C 13 pz Ryd( 3p) 0.00157 0.48243 101 C 13 dxy Ryd( 3d) 0.00057 2.26501 102 C 13 dxz Ryd( 3d) 0.00057 2.26501 103 C 13 dyz Ryd( 3d) 0.00057 2.26501 104 C 13 dx2y2 Ryd( 3d) 0.00008 1.85419 105 C 13 dz2 Ryd( 3d) 0.00008 1.85419 106 H 14 S Val( 1S) 0.36495 -0.09192 107 H 14 S Ryd( 2S) 0.00025 0.47455 108 H 14 px Ryd( 2p) 0.00009 2.37463 109 H 14 py Ryd( 2p) 0.00009 2.37463 110 H 14 pz Ryd( 2p) 0.00006 2.35324 111 H 15 S Val( 1S) 0.36495 -0.09192 112 H 15 S Ryd( 2S) 0.00025 0.47455 113 H 15 px Ryd( 2p) 0.00006 2.35324 114 H 15 py Ryd( 2p) 0.00009 2.37463 115 H 15 pz Ryd( 2p) 0.00009 2.37463 116 H 16 S Val( 1S) 0.36495 -0.09192 117 H 16 S Ryd( 2S) 0.00025 0.47455 118 H 16 px Ryd( 2p) 0.00009 2.37463 119 H 16 py Ryd( 2p) 0.00006 2.35324 120 H 16 pz Ryd( 2p) 0.00009 2.37463 121 N 17 S Cor( 1S) 0.99975 -14.47977 122 N 17 S Val( 2S) 0.62688 -0.81913 123 N 17 S Ryd( 3S) 0.00031 1.57257 124 N 17 S Ryd( 4S) 0.00000 3.84419 125 N 17 px Val( 2p) 0.67267 -0.49712 126 N 17 px Ryd( 3p) 0.00012 0.77519 127 N 17 py Val( 2p) 0.67267 -0.49712 128 N 17 py Ryd( 3p) 0.00012 0.77519 129 N 17 pz Val( 2p) 0.67267 -0.49712 130 N 17 pz Ryd( 3p) 0.00012 0.77519 131 N 17 dxy Ryd( 3d) 0.00053 2.14127 132 N 17 dxz Ryd( 3d) 0.00053 2.14127 133 N 17 dyz Ryd( 3d) 0.00053 2.14127 134 N 17 dx2y2 Ryd( 3d) 0.00035 1.71275 135 N 17 dz2 Ryd( 3d) 0.00035 1.71275 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24176 0.99973 2.23478 0.00725 3.24176 H 2 0.13455 0.00000 0.36495 0.00050 0.36545 H 3 0.13455 0.00000 0.36495 0.00050 0.36545 H 4 0.13455 0.00000 0.36495 0.00050 0.36545 C 5 -0.24176 0.99973 2.23478 0.00725 3.24176 H 6 0.13455 0.00000 0.36495 0.00050 0.36545 H 7 0.13455 0.00000 0.36495 0.00050 0.36545 H 8 0.13455 0.00000 0.36495 0.00050 0.36545 C 9 -0.24176 0.99973 2.23478 0.00725 3.24176 H 10 0.13455 0.00000 0.36495 0.00050 0.36545 H 11 0.13455 0.00000 0.36495 0.00050 0.36545 H 12 0.13455 0.00000 0.36495 0.00050 0.36545 C 13 -0.24176 0.99973 2.23478 0.00725 3.24176 H 14 0.13455 0.00000 0.36495 0.00050 0.36545 H 15 0.13455 0.00000 0.36495 0.00050 0.36545 H 16 0.13455 0.00000 0.36495 0.00050 0.36545 N 17 -0.14758 0.99975 2.64488 0.00295 3.64758 ======================================================================= * Total * 0.50000 4.99868 15.96336 0.03796 21.00000 Natural Population -------------------------------------------------------- Core 4.99868 ( 99.9736% of 5) Valence 15.96336 ( 99.7710% of 16) Natural Minimal Basis 20.96204 ( 99.8193% of 21) Natural Rydberg Basis 0.03796 ( 0.1807% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.56)2p( 1.68) H 2 1S( 0.36) H 3 1S( 0.36) H 4 1S( 0.36) C 5 [core]2S( 0.56)2p( 1.68) H 6 1S( 0.36) H 7 1S( 0.36) H 8 1S( 0.36) C 9 [core]2S( 0.56)2p( 1.68) H 10 1S( 0.36) H 11 1S( 0.36) H 12 1S( 0.36) C 13 [core]2S( 0.56)2p( 1.68) H 14 1S( 0.36) H 15 1S( 0.36) H 16 1S( 0.36) N 17 [core]2S( 0.63)2p( 2.02) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.91481 0.08519 5 16 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.99867 ( 99.973% of 5) Valence Lewis 15.91614 ( 99.476% of 16) ================== ============================ Total Lewis 20.91481 ( 99.594% of 21) ----------------------------------------------------- Valence non-Lewis 0.06358 ( 0.303% of 21) Rydberg non-Lewis 0.02161 ( 0.103% of 21) ================== ============================ Total non-Lewis 0.08519 ( 0.406% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99559) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 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 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 2. (0.99559) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 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 3. (0.99559) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 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 4. (0.99226) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.78%)p 3.80( 79.05%)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 ( 66.35%) 0.8146* N 17 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 5. (0.99559) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -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 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 6. (0.99559) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -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 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (0.99559) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -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 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 8. (0.99226) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.78%)p 3.80( 79.05%)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 ( 66.35%) 0.8146* N 17 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 9. (0.99559) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -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 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 10. (0.99559) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 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 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 11. (0.99559) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 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 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 12. (0.99226) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.78%)p 3.80( 79.05%)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 ( 66.35%) 0.8146* N 17 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 13. (0.99559) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -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 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 14. (0.99559) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 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 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 15. (0.99559) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -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 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 16. (0.99226) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.78%)p 3.80( 79.05%)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 ( 66.35%) 0.8146* N 17 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 17. (0.99973) CR ( 1) C 1 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 18. (0.99973) CR ( 1) C 5 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 9 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 13 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. (0.99975) CR ( 1) N 17 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 22. (0.00152) RY*( 1) C 1 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 23. (0.00152) RY*( 2) C 1 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 24. (0.00072) RY*( 3) C 1 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 25. (0.00013) RY*( 4) C 1 s( 36.89%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0160 0.5763 0.1911 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0941 0.0941 0.0941 0.0000 0.0000 26. (0.00000) RY*( 5) C 1 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 27. (0.00001) RY*( 6) C 1 s( 1.33%)p 3.34( 4.44%)d70.78( 94.23%) 28. (0.00001) RY*( 7) C 1 s( 1.35%)p 3.28( 4.43%)d69.75( 94.22%) 29. (0.00001) RY*( 8) C 1 s( 1.46%)p 2.96( 4.33%)d64.34( 94.21%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.58%)d26.90( 96.41%) 31. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 32. (0.00025) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0295 -0.0200 0.0295 33. (0.00002) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00003) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00025) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0295 0.0295 -0.0200 37. (0.00003) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00002) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00025) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0200 0.0295 0.0295 41. (0.00002) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00152) RY*( 1) C 5 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 45. (0.00152) RY*( 2) C 5 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 46. (0.00072) RY*( 3) C 5 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 47. (0.00013) RY*( 4) C 5 s( 36.89%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0160 0.5763 0.1911 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0941 -0.0941 -0.0941 0.0000 0.0000 48. (0.00000) RY*( 5) C 5 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 49. (0.00001) RY*( 6) C 5 s( 1.33%)p 3.34( 4.44%)d70.78( 94.23%) 50. (0.00001) RY*( 7) C 5 s( 1.35%)p 3.28( 4.43%)d69.75( 94.22%) 51. (0.00001) RY*( 8) C 5 s( 1.46%)p 2.96( 4.33%)d64.34( 94.21%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.58%)d26.90( 96.41%) 53. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 54. (0.00025) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0295 0.0200 0.0295 55. (0.00002) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00003) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00025) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0295 -0.0295 -0.0200 59. (0.00003) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00002) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00025) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0200 -0.0295 0.0295 63. (0.00002) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00003) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00152) RY*( 1) C 9 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 67. (0.00152) RY*( 2) C 9 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 68. (0.00072) RY*( 3) C 9 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 69. (0.00013) RY*( 4) C 9 s( 36.89%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0160 0.5763 0.1911 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0941 -0.0941 0.0941 0.0000 0.0000 70. (0.00000) RY*( 5) C 9 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 71. (0.00001) RY*( 6) C 9 s( 1.33%)p 3.34( 4.44%)d70.78( 94.23%) 72. (0.00001) RY*( 7) C 9 s( 1.35%)p 3.28( 4.43%)d69.75( 94.22%) 73. (0.00001) RY*( 8) C 9 s( 1.46%)p 2.96( 4.33%)d64.34( 94.21%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.58%)d26.90( 96.41%) 75. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 76. (0.00025) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0200 -0.0295 -0.0295 77. (0.00002) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00003) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00025) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0295 0.0200 -0.0295 81. (0.00002) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00003) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00025) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0295 -0.0295 0.0200 85. (0.00003) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00002) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00152) RY*( 1) C 13 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 89. (0.00152) RY*( 2) C 13 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 90. (0.00072) RY*( 3) C 13 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 91. (0.00013) RY*( 4) C 13 s( 36.89%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0160 0.5763 0.1911 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0941 0.0941 -0.0941 0.0000 0.0000 92. (0.00000) RY*( 5) C 13 s( 97.77%)p 0.02( 2.19%)d 0.00( 0.04%) 93. (0.00001) RY*( 6) C 13 s( 1.33%)p 3.34( 4.44%)d70.78( 94.23%) 94. (0.00001) RY*( 7) C 13 s( 1.35%)p 3.28( 4.43%)d69.75( 94.22%) 95. (0.00001) RY*( 8) C 13 s( 1.46%)p 2.96( 4.33%)d64.34( 94.21%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.58%)d26.90( 96.41%) 97. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 98. (0.00025) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0295 0.0295 0.0200 99. (0.00003) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00002) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00025) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0200 0.0295 -0.0295 103. (0.00002) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00003) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00025) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0295 -0.0200 -0.0295 107. (0.00002) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00003) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00035) RY*( 1) N 17 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 111. (0.00035) RY*( 2) N 17 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 112. (0.00031) RY*( 3) N 17 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 113. (0.00029) RY*( 4) N 17 s( 0.00%)p 1.00( 5.75%)d16.40( 94.25%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9708 0.0000 0.0000 114. (0.00029) RY*( 5) N 17 s( 0.00%)p 1.00( 5.75%)d16.40( 94.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2389 0.9708 0.0000 0.0000 0.0000 0.0000 115. (0.00029) RY*( 6) N 17 s( 0.00%)p 1.00( 5.75%)d16.40( 94.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2389 0.0000 0.0000 0.0000 0.9708 0.0000 0.0000 0.0000 116. (0.00011) RY*( 7) N 17 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.2388 0.0000 0.0000 0.0000 0.0000 117. (0.00011) RY*( 8) N 17 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2388 0.0000 0.0000 118. (0.00011) RY*( 9) N 17 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 0.0000 0.0000 0.2388 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00229) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -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 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 121. (0.00229) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -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 122. (0.00229) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -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 123. (0.00902) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.78%)p 3.80( 79.05%)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 ( 33.65%) -0.5801* N 17 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 124. (0.00229) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 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 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00229) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 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 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00229) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 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 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.00902) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.78%)p 3.80( 79.05%)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 ( 33.65%) -0.5801* N 17 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 128. (0.00229) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 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 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 129. (0.00229) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -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 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 130. (0.00229) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -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 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 131. (0.00902) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.78%)p 3.80( 79.05%)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 ( 33.65%) -0.5801* N 17 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 132. (0.00229) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 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 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 133. (0.00229) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -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 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 134. (0.00229) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 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 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 135. (0.00902) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.78%)p 3.80( 79.05%)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 ( 33.65%) -0.5801* N 17 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 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) C 1 - H 2 /135. BD*( 1) C 13 - N 17 1.31 0.77 0.040 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 5 - N 17 1.31 0.77 0.040 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 9 - N 17 1.31 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 0.64 1.60 0.040 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.49 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.47 1.60 0.035 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 0.54 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.33 0.97 0.023 4. BD ( 1) C 1 - N 17 /128. BD*( 1) C 9 - H 10 0.54 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.33 0.97 0.023 4. BD ( 1) C 1 - N 17 /134. BD*( 1) C 13 - H 16 0.54 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.33 0.97 0.023 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 9 - N 17 1.31 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 1.31 0.77 0.040 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 13 - N 17 1.31 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 0.64 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.47 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.49 1.60 0.035 8. BD ( 1) C 5 - N 17 /121. BD*( 1) C 1 - H 3 0.54 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.33 0.97 0.023 8. BD ( 1) C 5 - N 17 /129. BD*( 1) C 9 - H 11 0.54 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.33 0.97 0.023 8. BD ( 1) C 5 - N 17 /133. BD*( 1) C 13 - H 15 0.54 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.33 0.97 0.023 9. BD ( 1) C 9 - H 10 /123. BD*( 1) C 1 - N 17 1.31 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - N 17 1.31 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 1.31 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.49 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.47 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 0.64 1.60 0.040 12. BD ( 1) C 9 - N 17 /122. BD*( 1) C 1 - H 4 0.54 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.33 0.97 0.023 12. BD ( 1) C 9 - N 17 /124. BD*( 1) C 5 - H 6 0.54 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.33 0.97 0.023 12. BD ( 1) C 9 - N 17 /132. BD*( 1) C 13 - H 14 0.54 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.33 0.97 0.023 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 9 - N 17 1.31 0.77 0.040 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 5 - N 17 1.31 0.77 0.040 15. BD ( 1) C 13 - H 16 /123. BD*( 1) C 1 - N 17 1.31 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.47 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.49 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 0.64 1.60 0.040 16. BD ( 1) C 13 - N 17 /120. BD*( 1) C 1 - H 2 0.54 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.33 0.97 0.023 16. BD ( 1) C 13 - N 17 /126. BD*( 1) C 5 - H 8 0.54 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.33 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 0.54 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.33 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.27 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.27 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.27 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.27 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.27 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.27 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.27 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.27 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.27 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.27 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.27 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.27 10.76 0.067 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.39 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.39 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.39 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.39 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 0.99559 -0.71138 135(v) 2. BD ( 1) C 1 - H 3 0.99559 -0.71138 127(v) 3. BD ( 1) C 1 - H 4 0.99559 -0.71138 131(v) 4. BD ( 1) C 1 - N 17 0.99226 -0.90691 45(v),125(v),128(v),134(v) 66(v),88(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 0.99559 -0.71138 131(v) 6. BD ( 1) C 5 - H 7 0.99559 -0.71138 123(v) 7. BD ( 1) C 5 - H 8 0.99559 -0.71138 135(v) 8. BD ( 1) C 5 - N 17 0.99226 -0.90691 23(v),121(v),129(v),133(v) 88(v),66(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 0.99559 -0.71138 123(v) 10. BD ( 1) C 9 - H 11 0.99559 -0.71138 127(v) 11. BD ( 1) C 9 - H 12 0.99559 -0.71138 135(v) 12. BD ( 1) C 9 - N 17 0.99226 -0.90691 89(v),122(v),124(v),132(v) 22(v),44(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 0.99559 -0.71138 131(v) 14. BD ( 1) C 13 - H 15 0.99559 -0.71138 127(v) 15. BD ( 1) C 13 - H 16 0.99559 -0.71138 123(v) 16. BD ( 1) C 13 - N 17 0.99226 -0.90691 67(v),120(v),126(v),130(v) 44(v),22(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 0.99973 -10.29154 32(v),36(v),40(v) 18. CR ( 1) C 5 0.99973 -10.29154 54(v),58(v),62(v) 19. CR ( 1) C 9 0.99973 -10.29154 76(v),80(v),84(v) 20. CR ( 1) C 13 0.99973 -10.29154 98(v),102(v),106(v) 21. CR ( 1) N 17 0.99975 -14.47991 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00152 0.69107 23. RY*( 2) C 1 0.00152 0.69107 24. RY*( 3) C 1 0.00072 0.91419 25. RY*( 4) C 1 0.00013 0.83238 26. RY*( 5) C 1 0.00000 3.92949 27. RY*( 6) C 1 0.00001 2.14746 28. RY*( 7) C 1 0.00001 2.14693 29. RY*( 8) C 1 0.00001 2.14320 30. RY*( 9) C 1 0.00001 1.83146 31. RY*( 10) C 1 0.00001 1.83146 32. RY*( 1) H 2 0.00025 0.46984 33. RY*( 2) H 2 0.00002 2.15979 34. RY*( 3) H 2 0.00003 2.17029 35. RY*( 4) H 2 0.00000 2.77211 36. RY*( 1) H 3 0.00025 0.46984 37. RY*( 2) H 3 0.00003 2.17029 38. RY*( 3) H 3 0.00002 2.15979 39. RY*( 4) H 3 0.00000 2.77211 40. RY*( 1) H 4 0.00025 0.46984 41. RY*( 2) H 4 0.00002 2.15979 42. RY*( 3) H 4 0.00003 2.17029 43. RY*( 4) H 4 0.00000 2.77211 44. RY*( 1) C 5 0.00152 0.69107 45. RY*( 2) C 5 0.00152 0.69107 46. RY*( 3) C 5 0.00072 0.91419 47. RY*( 4) C 5 0.00013 0.83238 48. RY*( 5) C 5 0.00000 3.92949 49. RY*( 6) C 5 0.00001 2.14746 50. RY*( 7) C 5 0.00001 2.14693 51. RY*( 8) C 5 0.00001 2.14320 52. RY*( 9) C 5 0.00001 1.83146 53. RY*( 10) C 5 0.00001 1.83146 54. RY*( 1) H 6 0.00025 0.46984 55. RY*( 2) H 6 0.00002 2.15979 56. RY*( 3) H 6 0.00003 2.17029 57. RY*( 4) H 6 0.00000 2.77211 58. RY*( 1) H 7 0.00025 0.46984 59. RY*( 2) H 7 0.00003 2.17029 60. RY*( 3) H 7 0.00002 2.15979 61. RY*( 4) H 7 0.00000 2.77211 62. RY*( 1) H 8 0.00025 0.46984 63. RY*( 2) H 8 0.00002 2.15979 64. RY*( 3) H 8 0.00003 2.17029 65. RY*( 4) H 8 0.00000 2.77211 66. RY*( 1) C 9 0.00152 0.69107 67. RY*( 2) C 9 0.00152 0.69107 68. RY*( 3) C 9 0.00072 0.91419 69. RY*( 4) C 9 0.00013 0.83238 70. RY*( 5) C 9 0.00000 3.92949 71. RY*( 6) C 9 0.00001 2.14746 72. RY*( 7) C 9 0.00001 2.14693 73. RY*( 8) C 9 0.00001 2.14320 74. RY*( 9) C 9 0.00001 1.83146 75. RY*( 10) C 9 0.00001 1.83146 76. RY*( 1) H 10 0.00025 0.46984 77. RY*( 2) H 10 0.00002 2.15979 78. RY*( 3) H 10 0.00003 2.17029 79. RY*( 4) H 10 0.00000 2.77211 80. RY*( 1) H 11 0.00025 0.46984 81. RY*( 2) H 11 0.00002 2.15979 82. RY*( 3) H 11 0.00003 2.17029 83. RY*( 4) H 11 0.00000 2.77211 84. RY*( 1) H 12 0.00025 0.46984 85. RY*( 2) H 12 0.00003 2.17029 86. RY*( 3) H 12 0.00002 2.15979 87. RY*( 4) H 12 0.00000 2.77211 88. RY*( 1) C 13 0.00152 0.69107 89. RY*( 2) C 13 0.00152 0.69107 90. RY*( 3) C 13 0.00072 0.91419 91. RY*( 4) C 13 0.00013 0.83238 92. RY*( 5) C 13 0.00000 3.92949 93. RY*( 6) C 13 0.00001 2.14746 94. RY*( 7) C 13 0.00001 2.14693 95. RY*( 8) C 13 0.00001 2.14320 96. RY*( 9) C 13 0.00001 1.83146 97. RY*( 10) C 13 0.00001 1.83146 98. RY*( 1) H 14 0.00025 0.46984 99. RY*( 2) H 14 0.00003 2.17029 100. RY*( 3) H 14 0.00002 2.15979 101. RY*( 4) H 14 0.00000 2.77211 102. RY*( 1) H 15 0.00025 0.46984 103. RY*( 2) H 15 0.00002 2.15979 104. RY*( 3) H 15 0.00003 2.17029 105. RY*( 4) H 15 0.00000 2.77211 106. RY*( 1) H 16 0.00025 0.46984 107. RY*( 2) H 16 0.00002 2.15979 108. RY*( 3) H 16 0.00003 2.17029 109. RY*( 4) H 16 0.00000 2.77211 110. RY*( 1) N 17 0.00035 1.71275 111. RY*( 2) N 17 0.00035 1.71275 112. RY*( 3) N 17 0.00031 1.57227 113. RY*( 4) N 17 0.00029 2.12429 114. RY*( 5) N 17 0.00029 2.12429 115. RY*( 6) N 17 0.00029 2.12429 116. RY*( 7) N 17 0.00011 0.78990 117. RY*( 8) N 17 0.00011 0.78990 118. RY*( 9) N 17 0.00011 0.78990 119. RY*( 10) N 17 0.00000 3.84419 120. BD*( 1) C 1 - H 2 0.00229 0.27778 121. BD*( 1) C 1 - H 3 0.00229 0.27778 122. BD*( 1) C 1 - H 4 0.00229 0.27778 123. BD*( 1) C 1 - N 17 0.00902 0.06154 124. BD*( 1) C 5 - H 6 0.00229 0.27778 125. BD*( 1) C 5 - H 7 0.00229 0.27778 126. BD*( 1) C 5 - H 8 0.00229 0.27778 127. BD*( 1) C 5 - N 17 0.00902 0.06154 128. BD*( 1) C 9 - H 10 0.00229 0.27778 129. BD*( 1) C 9 - H 11 0.00229 0.27778 130. BD*( 1) C 9 - H 12 0.00229 0.27778 131. BD*( 1) C 9 - N 17 0.00902 0.06154 132. BD*( 1) C 13 - H 14 0.00229 0.27778 133. BD*( 1) C 13 - H 15 0.00229 0.27778 134. BD*( 1) C 13 - H 16 0.00229 0.27778 135. BD*( 1) C 13 - N 17 0.00902 0.06154 ------------------------------- Total Lewis 20.91481 ( 99.5944%) 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= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0013 -0.0012 -0.0010 35.2657 35.2657 35.2657 Low frequencies --- 217.1664 316.3173 316.3173 Diagonal vibrational polarizability: 1.3864887 1.3864887 1.3864887 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 217.1664 316.2408 316.2408 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0280 0.0609 0.0609 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 -0.02 0.02 2 1 0.20 0.00 -0.20 -0.21 0.03 0.21 -0.18 -0.03 0.18 3 1 -0.20 0.20 0.00 0.18 -0.18 0.00 0.17 -0.17 0.03 4 1 0.00 -0.20 0.20 -0.03 0.21 -0.21 -0.01 0.14 -0.14 5 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 -0.02 -0.02 6 1 -0.20 0.00 -0.20 0.22 -0.03 0.21 -0.17 -0.03 -0.18 7 1 0.20 -0.20 0.00 -0.18 0.18 0.00 0.17 -0.17 -0.03 8 1 0.00 0.20 0.20 0.03 -0.22 -0.21 -0.01 0.14 0.14 9 6 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.02 -0.01 10 1 0.00 0.20 -0.20 0.03 0.22 -0.21 0.01 -0.22 0.22 11 1 0.20 0.00 0.20 0.22 0.03 0.21 -0.24 0.03 -0.24 12 1 -0.20 -0.20 0.00 -0.18 -0.18 0.00 0.25 0.25 -0.02 13 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.02 0.01 14 1 0.20 0.20 0.00 0.18 0.18 0.00 0.25 0.25 0.02 15 1 0.00 -0.20 -0.20 -0.03 -0.21 -0.21 0.01 -0.22 -0.22 16 1 -0.20 0.00 0.20 -0.21 -0.03 0.21 -0.24 0.03 0.25 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 316.2408 363.4575 363.4575 Red. masses -- 1.0333 2.3579 2.3579 Frc consts -- 0.0609 0.1835 0.1835 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.13 0.01 0.12 -0.07 0.14 -0.08 2 1 -0.22 -0.01 0.22 -0.17 0.01 0.17 0.01 0.30 0.00 3 1 0.25 -0.25 -0.02 -0.09 0.10 0.25 -0.15 0.14 -0.16 4 1 0.03 0.24 -0.25 -0.26 -0.08 0.07 -0.14 0.15 -0.15 5 6 0.02 0.00 0.01 0.13 -0.01 0.12 0.07 -0.14 -0.08 6 1 -0.22 -0.01 -0.22 0.17 -0.01 0.17 -0.01 -0.30 0.00 7 1 0.25 -0.25 0.02 0.09 -0.10 0.25 0.15 -0.14 -0.16 8 1 0.03 0.24 0.24 0.26 0.08 0.07 0.14 -0.15 -0.15 9 6 -0.02 0.00 -0.02 -0.13 -0.01 -0.12 -0.07 -0.14 0.08 10 1 -0.03 0.17 -0.18 -0.26 0.08 -0.07 -0.14 -0.15 0.15 11 1 0.14 0.01 0.14 -0.17 -0.01 -0.17 0.01 -0.30 0.00 12 1 -0.17 -0.17 -0.03 -0.09 -0.10 -0.25 -0.15 -0.14 0.16 13 6 -0.02 0.00 0.02 0.13 0.01 -0.12 0.07 0.14 0.08 14 1 -0.17 -0.17 0.03 0.09 0.10 -0.25 0.15 0.14 0.16 15 1 -0.03 0.17 0.18 0.26 -0.08 -0.07 0.14 0.15 0.15 16 1 0.14 0.01 -0.14 0.17 0.01 -0.17 -0.01 0.30 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 457.7370 457.7370 457.7370 Red. masses -- 2.3735 2.3735 2.3735 Frc consts -- 0.2930 0.2930 0.2930 IR Inten -- 0.2620 0.2620 0.2620 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.15 0.06 -0.09 0.02 -0.13 0.11 -0.01 -0.07 2 1 0.14 0.28 0.12 0.03 0.22 -0.04 0.16 -0.06 -0.17 3 1 -0.01 0.15 -0.02 -0.20 0.00 -0.26 0.07 -0.15 -0.24 4 1 0.00 0.16 -0.01 -0.13 0.06 -0.21 0.34 0.13 0.02 5 6 -0.09 -0.01 -0.09 -0.12 -0.02 0.12 -0.03 -0.16 0.04 6 1 -0.17 -0.02 -0.16 -0.04 0.15 0.03 -0.12 -0.32 0.13 7 1 -0.02 0.14 -0.30 -0.20 -0.01 0.19 0.06 -0.16 -0.05 8 1 -0.29 -0.15 -0.03 -0.19 -0.01 0.20 0.07 -0.15 -0.06 9 6 -0.10 0.01 -0.09 0.09 0.05 -0.09 -0.08 0.15 0.09 10 1 -0.30 0.15 -0.02 0.19 0.06 -0.21 -0.02 0.14 0.03 11 1 -0.17 0.01 -0.16 -0.02 0.28 0.02 -0.12 0.22 0.14 12 1 -0.03 -0.14 -0.29 0.21 0.06 -0.20 -0.03 0.15 0.04 13 6 0.07 -0.16 0.06 0.13 0.02 0.09 0.06 0.00 -0.12 14 1 -0.02 -0.15 -0.03 0.21 0.06 0.13 -0.02 0.14 -0.33 15 1 -0.01 -0.16 -0.02 0.26 -0.01 0.20 0.25 -0.14 -0.07 16 1 0.14 -0.29 0.12 0.05 0.21 -0.03 0.16 -0.04 -0.17 17 7 0.10 0.00 0.11 -0.02 -0.14 0.03 -0.11 0.03 0.10 10 11 12 A1 T2 T2 Frequencies -- 735.8592 943.1868 943.1868 Red. masses -- 4.0376 2.6873 2.6873 Frc consts -- 1.2882 1.4085 1.4085 IR Inten -- 0.0000 21.4305 21.4305 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 0.08 -0.01 0.04 0.12 0.14 0.14 2 1 0.15 0.13 0.15 0.17 0.28 0.24 0.07 0.00 0.04 3 1 0.15 0.15 0.13 -0.08 0.09 -0.01 0.10 0.06 0.04 4 1 0.13 0.15 0.15 -0.22 -0.09 -0.19 0.14 0.14 0.16 5 6 -0.15 -0.15 0.15 0.06 -0.02 -0.04 0.02 0.04 -0.10 6 1 -0.15 -0.13 0.15 0.19 0.29 -0.24 0.16 0.09 0.00 7 1 -0.15 -0.15 0.13 -0.11 0.06 0.05 -0.12 -0.17 0.24 8 1 -0.13 -0.15 0.15 -0.21 -0.08 0.19 0.23 0.23 -0.12 9 6 0.15 -0.15 -0.15 -0.11 0.09 0.14 -0.06 -0.01 -0.02 10 1 0.13 -0.15 -0.15 -0.06 0.13 0.04 0.29 -0.21 -0.19 11 1 0.15 -0.13 -0.15 -0.21 0.20 0.16 -0.02 0.13 0.18 12 1 0.15 -0.15 -0.13 0.05 0.00 -0.10 -0.05 0.19 0.17 13 6 -0.15 0.15 -0.15 -0.10 0.08 -0.13 0.04 -0.11 0.06 14 1 -0.15 0.15 -0.13 0.08 -0.03 0.14 0.17 -0.03 0.11 15 1 -0.13 0.15 -0.15 -0.07 0.15 -0.03 0.21 -0.12 0.23 16 1 -0.15 0.13 -0.15 -0.22 0.21 -0.15 -0.11 0.22 -0.14 17 7 0.00 0.00 0.00 0.12 -0.20 -0.02 -0.18 -0.09 -0.12 13 14 15 T2 T1 T1 Frequencies -- 943.1868 1080.2815 1080.2815 Red. masses -- 2.6873 1.1940 1.1940 Frc consts -- 1.4085 0.8209 0.8209 IR Inten -- 21.4305 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.04 0.00 -0.05 0.05 -0.05 0.05 0.00 2 1 0.16 0.12 0.00 0.22 0.23 0.11 -0.11 -0.23 -0.22 3 1 -0.21 -0.22 -0.30 -0.22 -0.11 -0.23 0.11 -0.11 0.00 4 1 0.16 0.18 0.04 0.00 0.11 -0.11 0.23 0.11 0.22 5 6 0.13 0.14 -0.10 0.00 -0.05 -0.05 0.05 -0.05 0.00 6 1 0.00 -0.03 -0.06 0.22 0.23 -0.11 0.11 0.23 -0.22 7 1 0.18 0.17 -0.18 -0.22 -0.11 0.23 -0.11 0.11 0.00 8 1 0.01 0.02 -0.09 0.00 0.11 0.11 -0.23 -0.11 0.22 9 6 0.07 -0.12 -0.05 0.00 0.05 -0.05 0.05 0.05 0.00 10 1 0.06 0.00 -0.15 0.00 -0.11 0.11 -0.23 0.11 0.22 11 1 -0.13 0.19 0.07 0.22 -0.23 -0.11 0.11 -0.23 -0.22 12 1 0.24 -0.15 -0.23 -0.22 0.11 0.23 -0.11 -0.11 0.00 13 6 -0.10 0.06 -0.02 0.00 0.05 0.05 -0.05 -0.05 0.00 14 1 -0.16 0.24 -0.25 -0.22 0.11 -0.23 0.11 0.11 0.00 15 1 0.21 -0.16 0.09 0.00 -0.11 -0.11 0.23 -0.11 0.22 16 1 0.02 0.04 -0.13 0.22 -0.23 0.11 -0.11 0.23 -0.22 17 7 -0.10 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1080.2815 1187.7191 1187.7191 Red. masses -- 1.1940 1.3019 1.3019 Frc consts -- 0.8209 1.0821 1.0821 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.05 0.03 -0.07 0.04 0.06 -0.01 -0.05 2 1 -0.11 0.00 0.11 0.21 0.25 0.18 -0.09 0.03 0.13 3 1 0.11 0.22 0.23 -0.21 -0.02 -0.15 0.09 0.22 0.20 4 1 -0.23 -0.22 -0.11 -0.10 0.02 -0.18 -0.23 -0.22 -0.13 5 6 0.05 0.00 0.05 -0.03 0.07 0.04 -0.06 0.01 -0.05 6 1 -0.11 0.00 -0.11 -0.21 -0.25 0.18 0.09 -0.03 0.13 7 1 0.11 0.22 -0.23 0.21 0.02 -0.15 -0.09 -0.22 0.20 8 1 -0.23 -0.22 0.11 0.10 -0.02 -0.18 0.23 0.22 -0.13 9 6 -0.05 0.00 -0.05 0.03 0.07 -0.04 0.06 0.01 0.05 10 1 0.23 -0.22 -0.11 -0.10 -0.02 0.18 -0.23 0.22 0.13 11 1 0.11 0.00 0.11 0.21 -0.25 -0.18 -0.09 -0.03 -0.13 12 1 -0.11 0.22 0.23 -0.21 0.02 0.15 0.09 -0.22 -0.20 13 6 -0.05 0.00 0.05 -0.03 -0.07 -0.04 -0.06 -0.01 0.05 14 1 -0.11 0.22 -0.23 0.21 -0.02 0.15 -0.09 0.22 -0.20 15 1 0.23 -0.22 0.11 0.10 0.02 0.18 0.23 -0.22 0.13 16 1 0.11 0.00 -0.11 -0.21 0.25 -0.18 0.09 0.03 -0.13 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.6464 1305.6464 1305.6464 Red. masses -- 2.0709 2.0709 2.0709 Frc consts -- 2.0800 2.0800 2.0800 IR Inten -- 1.0676 1.0676 1.0676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.09 -0.04 0.09 -0.01 0.07 0.01 0.04 2 1 0.25 0.06 -0.14 -0.14 -0.23 -0.24 0.02 0.03 0.09 3 1 -0.16 -0.25 -0.23 0.23 -0.14 0.03 -0.09 0.06 -0.06 4 1 0.16 0.29 -0.01 0.13 0.00 0.26 -0.13 -0.04 -0.12 5 6 -0.04 0.00 0.07 -0.04 0.09 0.01 0.08 0.02 0.07 6 1 -0.12 -0.04 0.02 -0.15 -0.24 0.24 -0.22 -0.04 -0.17 7 1 0.14 0.05 -0.14 0.23 -0.13 -0.04 0.10 0.26 -0.19 8 1 0.05 -0.08 -0.10 0.13 -0.01 -0.27 -0.20 -0.28 0.05 9 6 -0.04 -0.04 0.08 -0.02 0.09 -0.01 0.09 0.03 0.06 10 1 0.08 0.11 -0.19 0.01 -0.11 0.15 -0.23 0.24 0.16 11 1 -0.18 0.13 0.09 0.18 -0.19 -0.10 -0.13 -0.07 -0.26 12 1 0.22 -0.02 -0.17 -0.18 0.00 0.07 -0.01 -0.29 -0.16 13 6 -0.06 -0.01 0.08 -0.02 0.09 0.02 0.07 0.04 0.05 14 1 -0.07 0.27 -0.21 -0.19 0.01 -0.08 -0.21 -0.10 -0.09 15 1 0.18 -0.26 0.08 0.01 -0.12 -0.15 -0.16 0.00 -0.23 16 1 0.19 0.02 -0.20 0.19 -0.20 0.09 0.11 -0.14 0.18 17 7 0.12 0.04 -0.19 0.07 -0.21 0.00 -0.18 -0.06 -0.12 22 23 24 T2 T2 T2 Frequencies -- 1455.9259 1455.9259 1455.9259 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4267 1.4267 1.4267 IR Inten -- 5.9064 5.9064 5.9064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 -0.01 -0.02 -0.02 0.03 0.02 0.03 2 1 0.17 0.34 0.16 0.04 0.13 0.08 -0.09 -0.19 -0.08 3 1 0.15 0.16 0.33 0.06 0.08 0.14 -0.11 -0.08 -0.20 4 1 0.34 0.17 0.15 0.12 0.04 0.06 -0.21 -0.09 -0.11 5 6 0.01 0.01 0.00 -0.04 -0.05 0.04 0.03 0.02 -0.02 6 1 -0.06 -0.08 0.02 0.17 0.37 -0.18 -0.08 -0.17 0.08 7 1 -0.03 -0.02 0.06 0.16 0.18 -0.36 -0.11 -0.07 0.19 8 1 -0.08 -0.06 0.03 0.36 0.17 -0.16 -0.19 -0.08 0.11 9 6 0.02 -0.01 -0.01 -0.03 0.04 0.03 -0.04 0.03 0.04 10 1 -0.11 0.07 0.05 0.27 -0.14 -0.12 0.29 -0.12 -0.15 11 1 -0.07 0.11 0.03 0.13 -0.29 -0.14 0.12 -0.27 -0.13 12 1 -0.05 0.03 0.09 0.12 -0.15 -0.28 0.15 -0.13 -0.29 13 6 -0.04 0.04 -0.03 0.00 0.01 -0.01 -0.03 0.03 -0.04 14 1 0.13 -0.15 0.30 0.01 -0.04 0.05 0.14 -0.12 0.28 15 1 0.31 -0.16 0.13 0.03 -0.01 0.02 0.27 -0.12 0.14 16 1 0.16 -0.32 0.15 0.01 -0.05 0.04 0.12 -0.26 0.12 17 7 -0.02 0.00 -0.04 -0.04 -0.01 0.02 -0.01 0.04 0.00 25 26 27 T1 T1 T1 Frequencies -- 1489.8586 1489.8586 1489.8586 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3648 1.3648 1.3648 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.02 0.00 0.02 -0.02 0.02 0.00 2 1 0.07 -0.14 -0.19 0.25 0.00 -0.25 0.19 0.14 -0.07 3 1 -0.07 0.19 0.14 0.19 -0.07 0.14 0.25 -0.25 0.00 4 1 0.00 0.25 -0.25 -0.14 0.07 -0.19 -0.14 -0.19 0.07 5 6 0.00 -0.02 -0.02 -0.02 0.00 -0.02 0.02 -0.02 0.00 6 1 0.07 -0.14 0.19 0.25 0.00 0.25 -0.19 -0.14 -0.07 7 1 -0.07 0.19 -0.14 0.19 -0.07 -0.14 -0.25 0.25 0.00 8 1 0.00 0.25 0.25 -0.14 0.07 0.19 0.14 0.19 0.07 9 6 0.00 0.02 -0.02 0.02 0.00 0.02 0.02 0.02 0.00 10 1 0.00 -0.25 0.25 0.14 0.07 -0.19 0.14 -0.19 0.07 11 1 0.07 0.14 0.19 -0.25 0.00 -0.25 -0.19 0.14 -0.07 12 1 -0.07 -0.19 -0.14 -0.19 -0.07 0.14 -0.25 -0.25 0.00 13 6 0.00 0.02 0.02 0.02 0.00 -0.02 -0.02 -0.02 0.00 14 1 -0.07 -0.19 0.14 -0.19 -0.07 -0.14 0.25 0.25 0.00 15 1 0.00 -0.25 -0.25 0.14 0.07 0.19 -0.14 0.19 0.07 16 1 0.07 0.14 -0.19 -0.25 0.00 0.25 0.19 -0.14 -0.07 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1504.1909 1504.1909 1509.4652 Red. masses -- 1.0342 1.0342 1.1746 Frc consts -- 1.3787 1.3787 1.5768 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.01 -0.02 0.01 -0.04 -0.04 -0.04 2 1 0.23 -0.03 -0.26 -0.12 -0.17 -0.03 0.11 0.24 0.11 3 1 0.16 -0.02 0.16 -0.21 0.26 0.06 0.11 0.11 0.24 4 1 -0.13 0.10 -0.22 0.11 0.24 -0.14 0.24 0.11 0.11 5 6 0.02 0.00 0.02 -0.01 0.02 0.01 0.04 0.04 -0.04 6 1 -0.23 0.03 -0.26 0.12 0.17 -0.03 -0.11 -0.24 0.11 7 1 -0.16 0.02 0.16 0.21 -0.26 0.06 -0.11 -0.11 0.24 8 1 0.13 -0.10 -0.22 -0.11 -0.24 -0.14 -0.24 -0.11 0.11 9 6 -0.02 0.00 -0.02 0.01 0.02 -0.01 -0.04 0.04 0.04 10 1 -0.13 -0.10 0.22 0.11 -0.24 0.14 0.24 -0.11 -0.11 11 1 0.23 0.03 0.26 -0.12 0.17 0.03 0.11 -0.24 -0.11 12 1 0.16 0.02 -0.16 -0.21 -0.26 -0.06 0.11 -0.11 -0.24 13 6 0.02 0.00 -0.02 -0.01 -0.02 -0.01 0.04 -0.04 0.04 14 1 -0.16 -0.02 -0.16 0.21 0.26 -0.06 -0.11 0.11 -0.24 15 1 0.13 0.10 0.22 -0.11 0.24 0.14 -0.24 0.11 -0.11 16 1 -0.23 -0.03 0.26 0.12 -0.17 0.03 -0.11 0.24 -0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1534.6551 1534.6551 1534.6551 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4678 1.4678 1.4678 IR Inten -- 53.1768 53.1768 53.1768 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.02 0.01 0.00 -0.01 0.01 0.01 2 1 -0.16 0.14 0.30 0.21 0.13 -0.09 0.17 0.12 -0.05 3 1 -0.06 -0.15 -0.23 0.24 -0.21 0.03 0.20 -0.17 0.02 4 1 0.08 -0.24 0.31 -0.17 -0.16 0.00 -0.13 -0.13 0.02 5 6 -0.01 -0.01 0.00 -0.01 0.02 0.01 -0.02 0.01 -0.01 6 1 0.09 -0.01 0.11 0.05 0.22 -0.16 0.30 0.05 0.25 7 1 0.07 -0.02 -0.06 0.15 -0.29 0.15 0.26 -0.11 -0.16 8 1 -0.07 0.02 0.09 -0.08 -0.31 -0.24 -0.20 -0.01 0.18 9 6 0.00 0.02 -0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.01 10 1 0.03 -0.29 0.26 0.09 -0.12 0.03 -0.21 0.02 0.17 11 1 0.00 0.20 0.19 -0.09 0.09 -0.01 0.30 -0.06 0.25 12 1 -0.10 -0.25 -0.17 -0.12 -0.14 -0.02 0.27 0.12 -0.16 13 6 0.02 0.00 -0.01 0.00 0.01 0.02 -0.01 -0.01 0.00 14 1 -0.23 -0.12 -0.13 -0.04 -0.22 0.19 0.21 0.19 0.01 15 1 0.18 -0.03 0.14 -0.01 -0.27 -0.28 -0.14 0.15 0.03 16 1 -0.25 0.05 0.21 0.06 0.18 -0.23 0.17 -0.13 -0.05 17 7 0.02 0.03 -0.04 -0.01 0.04 0.02 -0.05 0.00 -0.02 34 35 36 T2 T2 T2 Frequencies -- 3088.0809 3088.0809 3088.0809 Red. masses -- 1.0301 1.0301 1.0301 Frc consts -- 5.7875 5.7875 5.7875 IR Inten -- 1.0686 1.0686 1.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 2 1 -0.15 0.16 -0.15 -0.17 0.18 -0.17 0.17 -0.17 0.17 3 1 -0.15 -0.15 0.16 -0.17 -0.17 0.18 0.16 0.16 -0.17 4 1 0.17 -0.16 -0.16 0.18 -0.17 -0.17 -0.17 0.16 0.16 5 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 6 1 -0.17 0.19 0.18 0.15 -0.16 -0.15 0.16 -0.17 -0.16 7 1 -0.18 -0.18 -0.19 0.16 0.16 0.17 0.16 0.16 0.17 8 1 0.19 -0.18 0.18 -0.16 0.15 -0.15 -0.17 0.16 -0.16 9 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 10 1 0.18 0.17 0.17 -0.16 -0.15 -0.15 0.18 0.17 0.17 11 1 -0.17 -0.18 0.17 0.15 0.16 -0.15 -0.17 -0.18 0.17 12 1 -0.17 0.17 -0.18 0.15 -0.15 0.16 -0.17 0.17 -0.18 13 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 14 1 -0.15 0.15 0.16 -0.18 0.18 0.19 -0.16 0.16 0.17 15 1 0.16 0.15 -0.15 0.18 0.17 -0.17 0.17 0.16 -0.16 16 1 -0.15 -0.16 -0.15 -0.17 -0.18 -0.17 -0.17 -0.18 -0.17 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3095.2547 3189.9311 3189.9311 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8266 6.6473 6.6473 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 -0.03 0.03 0.03 0.00 -0.03 2 1 0.16 -0.17 0.16 -0.20 0.21 -0.20 0.00 0.01 -0.01 3 1 0.16 0.16 -0.17 0.21 0.20 -0.21 -0.19 -0.20 0.20 4 1 -0.17 0.16 0.16 0.01 -0.01 0.00 -0.21 0.21 0.20 5 6 0.01 0.01 -0.01 0.00 -0.03 -0.03 0.03 0.00 0.03 6 1 -0.16 0.17 0.16 -0.20 0.21 0.20 0.00 0.00 0.01 7 1 -0.16 -0.16 -0.17 0.21 0.20 0.21 -0.19 -0.20 -0.20 8 1 0.17 -0.16 0.16 0.00 -0.01 0.00 -0.21 0.20 -0.19 9 6 -0.01 0.01 0.01 0.00 0.03 -0.03 -0.03 0.00 -0.03 10 1 -0.17 -0.16 -0.16 -0.01 0.00 -0.01 0.21 0.21 0.20 11 1 0.16 0.17 -0.16 -0.20 -0.21 0.20 -0.01 0.00 0.00 12 1 0.16 -0.16 0.17 0.20 -0.19 0.20 0.20 -0.21 0.21 13 6 0.01 -0.01 0.01 0.00 0.03 0.03 -0.03 0.00 0.03 14 1 -0.16 0.16 0.17 0.20 -0.19 -0.20 0.20 -0.21 -0.21 15 1 0.17 0.16 -0.16 0.00 0.00 0.01 0.21 0.20 -0.19 16 1 -0.16 -0.17 -0.16 -0.20 -0.21 -0.20 -0.01 -0.01 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 E E Frequencies -- 3189.9311 3190.7658 3190.7658 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6473 6.6582 6.6582 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 0.03 0.00 -0.03 0.02 -0.04 0.02 2 1 0.20 -0.21 0.20 0.00 0.01 -0.01 -0.23 0.24 -0.23 3 1 -0.01 0.00 0.00 -0.19 -0.20 0.21 0.13 0.12 -0.13 4 1 0.21 -0.19 -0.20 -0.21 0.21 0.20 -0.11 0.10 0.11 5 6 0.03 -0.03 0.00 -0.03 0.00 -0.03 -0.02 0.04 0.02 6 1 -0.20 0.21 0.20 0.00 -0.01 -0.01 0.23 -0.24 -0.23 7 1 0.00 -0.01 0.00 0.19 0.20 0.21 -0.13 -0.12 -0.13 8 1 -0.21 0.20 -0.21 0.21 -0.21 0.20 0.11 -0.10 0.11 9 6 0.03 0.03 0.00 0.03 0.00 0.03 0.02 0.04 -0.02 10 1 -0.21 -0.19 -0.20 -0.21 -0.21 -0.20 -0.11 -0.10 -0.11 11 1 -0.20 -0.21 0.20 0.00 -0.01 0.01 -0.23 -0.24 0.23 12 1 0.01 0.00 0.00 -0.19 0.20 -0.21 0.13 -0.12 0.13 13 6 -0.03 -0.03 0.00 -0.03 0.00 0.03 -0.02 -0.04 -0.02 14 1 0.00 -0.01 0.00 0.19 -0.20 -0.21 -0.13 0.12 0.13 15 1 0.21 0.20 -0.21 0.21 0.21 -0.20 0.11 0.10 -0.11 16 1 0.20 0.21 0.20 0.00 0.01 0.01 0.23 0.24 0.23 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3194.8961 3194.8961 3194.8961 Red. masses -- 1.1087 1.1087 1.1087 Frc consts -- 6.6680 6.6680 6.6680 IR Inten -- 0.7837 0.7837 0.7837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 -0.02 -0.02 0.04 0.02 -0.04 0.02 2 1 0.11 -0.12 0.12 -0.12 0.12 -0.11 -0.23 0.24 -0.23 3 1 0.12 0.13 -0.13 0.23 0.23 -0.24 0.12 0.11 -0.12 4 1 0.24 -0.23 -0.23 0.12 -0.12 -0.11 -0.13 0.12 0.13 5 6 -0.04 0.02 -0.02 0.02 0.02 0.04 0.02 -0.04 -0.02 6 1 0.11 -0.12 -0.12 0.12 -0.12 -0.11 -0.23 0.24 0.23 7 1 0.12 0.12 0.12 -0.23 -0.23 -0.24 0.12 0.11 0.12 8 1 0.24 -0.22 0.22 -0.12 0.12 -0.11 -0.13 0.12 -0.13 9 6 -0.04 -0.02 -0.02 0.02 -0.02 0.04 -0.02 -0.04 0.02 10 1 0.24 0.23 0.23 -0.13 -0.13 -0.12 0.12 0.11 0.12 11 1 0.12 0.13 -0.13 0.12 0.12 -0.11 0.23 0.24 -0.23 12 1 0.11 -0.12 0.12 -0.23 0.23 -0.24 -0.13 0.12 -0.13 13 6 -0.04 -0.02 0.02 -0.02 0.02 0.04 -0.02 -0.04 -0.02 14 1 0.11 -0.12 -0.12 0.23 -0.23 -0.24 -0.12 0.12 0.12 15 1 0.24 0.23 -0.23 0.12 0.12 -0.11 0.12 0.11 -0.12 16 1 0.12 0.13 0.13 -0.13 -0.13 -0.12 0.22 0.24 0.22 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.87542 390.87542 390.87542 X 0.17059 0.00000 0.98534 Y 0.98534 0.00000 -0.17059 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22159 0.22159 0.22159 Rotational constants (GHZ): 4.61718 4.61718 4.61718 Zero-point vibrational energy 431967.5 (Joules/Mol) 103.24272 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 312.45 455.00 455.00 455.00 522.93 (Kelvin) 522.93 658.58 658.58 658.58 1058.74 1357.03 1357.03 1357.03 1554.28 1554.28 1554.28 1708.86 1708.86 1878.53 1878.53 1878.53 2094.75 2094.75 2094.75 2143.57 2143.57 2143.57 2164.19 2164.19 2171.78 2208.02 2208.02 2208.02 4443.05 4443.05 4443.05 4453.38 4589.59 4589.59 4589.59 4590.79 4590.79 4596.74 4596.74 4596.74 Zero-point correction= 0.164528 (Hartree/Particle) Thermal correction to Energy= 0.171006 Thermal correction to Enthalpy= 0.171950 Thermal correction to Gibbs Free Energy= 0.138161 Sum of electronic and zero-point Energies= -214.016799 Sum of electronic and thermal Energies= -214.010321 Sum of electronic and thermal Enthalpies= -214.009376 Sum of electronic and thermal Free Energies= -214.043166 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.308 24.593 71.117 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.656 Vibrational 105.531 18.631 11.637 Vibration 1 0.646 1.815 1.983 Vibration 2 0.703 1.643 1.329 Vibration 3 0.703 1.643 1.329 Vibration 4 0.703 1.643 1.329 Vibration 5 0.737 1.548 1.107 Vibration 6 0.737 1.548 1.107 Vibration 7 0.816 1.344 0.773 Vibration 8 0.816 1.344 0.773 Vibration 9 0.816 1.344 0.773 Q Log10(Q) Ln(Q) Total Bot 0.282295D-63 -63.549297 -146.327665 Total V=0 0.134292D+13 12.128050 27.925867 Vib (Bot) 0.154463D-74 -74.811176 -172.259099 Vib (Bot) 1 0.911916D+00 -0.040045 -0.092208 Vib (Bot) 2 0.595758D+00 -0.224930 -0.517920 Vib (Bot) 3 0.595758D+00 -0.224930 -0.517920 Vib (Bot) 4 0.595758D+00 -0.224930 -0.517920 Vib (Bot) 5 0.503133D+00 -0.298317 -0.686901 Vib (Bot) 6 0.503133D+00 -0.298317 -0.686901 Vib (Bot) 7 0.372279D+00 -0.429131 -0.988111 Vib (Bot) 8 0.372279D+00 -0.429131 -0.988111 Vib (Bot) 9 0.372279D+00 -0.429131 -0.988111 Vib (V=0) 0.734804D+01 0.866171 1.994434 Vib (V=0) 1 0.154000D+01 0.187519 0.431779 Vib (V=0) 2 0.127777D+01 0.106453 0.245117 Vib (V=0) 3 0.127777D+01 0.106453 0.245117 Vib (V=0) 4 0.127777D+01 0.106453 0.245117 Vib (V=0) 5 0.120933D+01 0.082543 0.190063 Vib (V=0) 6 0.120933D+01 0.082543 0.190063 Vib (V=0) 7 0.112337D+01 0.050523 0.116334 Vib (V=0) 8 0.112337D+01 0.050523 0.116334 Vib (V=0) 9 0.112337D+01 0.050523 0.116334 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728992D+04 3.862723 8.894248 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026476 0.000026476 0.000026476 2 1 -0.000027485 0.000062423 -0.000027485 3 1 -0.000027485 -0.000027485 0.000062423 4 1 0.000062423 -0.000027485 -0.000027485 5 6 -0.000026476 -0.000026476 0.000026476 6 1 0.000027485 -0.000062423 -0.000027485 7 1 0.000027485 0.000027485 0.000062423 8 1 -0.000062423 0.000027485 -0.000027485 9 6 0.000026476 -0.000026476 -0.000026476 10 1 0.000062423 0.000027485 0.000027485 11 1 -0.000027485 -0.000062423 0.000027485 12 1 -0.000027485 0.000027485 -0.000062423 13 6 -0.000026476 0.000026476 -0.000026476 14 1 0.000027485 -0.000027485 -0.000062423 15 1 -0.000062423 -0.000027485 0.000027485 16 1 0.000027485 0.000062423 0.000027485 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062423 RMS 0.000037911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00180 0.00401 0.00401 0.00401 0.01091 Eigenvalues --- 0.01091 0.01729 0.01729 0.01729 0.05314 Eigenvalues --- 0.06415 0.06415 0.06415 0.06915 0.06915 Eigenvalues --- 0.06915 0.07931 0.07931 0.10849 0.10849 Eigenvalues --- 0.10849 0.11252 0.11252 0.11252 0.13278 Eigenvalues --- 0.13278 0.19524 0.19524 0.19524 0.23884 Eigenvalues --- 0.42318 0.42318 0.42318 0.61526 0.66966 Eigenvalues --- 0.66966 0.66966 0.77927 0.77927 0.77927 Eigenvalues --- 0.90650 0.90650 0.90650 0.94121 0.94121 Angle between quadratic step and forces= 48.36 degrees. ClnCor: largest displacement from symmetrization is 1.32D-10 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.64684 0.00003 0.00000 0.00007 0.00007 1.64691 Y1 1.64684 0.00003 0.00000 0.00007 0.00007 1.64691 Z1 1.64684 0.00003 0.00000 0.00007 0.00007 1.64691 X2 2.82787 -0.00003 0.00000 0.00009 0.00009 2.82796 Y2 0.44073 0.00006 0.00000 0.00043 0.00043 0.44116 Z2 2.82787 -0.00003 0.00000 0.00009 0.00009 2.82796 X3 2.82787 -0.00003 0.00000 0.00009 0.00009 2.82796 Y3 2.82787 -0.00003 0.00000 0.00009 0.00009 2.82796 Z3 0.44073 0.00006 0.00000 0.00043 0.00043 0.44116 X4 0.44073 0.00006 0.00000 0.00043 0.00043 0.44116 Y4 2.82787 -0.00003 0.00000 0.00009 0.00009 2.82796 Z4 2.82787 -0.00003 0.00000 0.00009 0.00009 2.82796 X5 -1.64684 -0.00003 0.00000 -0.00007 -0.00007 -1.64691 Y5 -1.64684 -0.00003 0.00000 -0.00007 -0.00007 -1.64691 Z5 1.64684 0.00003 0.00000 0.00007 0.00007 1.64691 X6 -2.82787 0.00003 0.00000 -0.00009 -0.00009 -2.82796 Y6 -0.44073 -0.00006 0.00000 -0.00043 -0.00043 -0.44116 Z6 2.82787 -0.00003 0.00000 0.00009 0.00009 2.82796 X7 -2.82787 0.00003 0.00000 -0.00009 -0.00009 -2.82796 Y7 -2.82787 0.00003 0.00000 -0.00009 -0.00009 -2.82796 Z7 0.44073 0.00006 0.00000 0.00043 0.00043 0.44116 X8 -0.44073 -0.00006 0.00000 -0.00043 -0.00043 -0.44116 Y8 -2.82787 0.00003 0.00000 -0.00009 -0.00009 -2.82796 Z8 2.82787 -0.00003 0.00000 0.00009 0.00009 2.82796 X9 1.64684 0.00003 0.00000 0.00007 0.00007 1.64691 Y9 -1.64684 -0.00003 0.00000 -0.00007 -0.00007 -1.64691 Z9 -1.64684 -0.00003 0.00000 -0.00007 -0.00007 -1.64691 X10 0.44073 0.00006 0.00000 0.00043 0.00043 0.44116 Y10 -2.82787 0.00003 0.00000 -0.00009 -0.00009 -2.82796 Z10 -2.82787 0.00003 0.00000 -0.00009 -0.00009 -2.82796 X11 2.82787 -0.00003 0.00000 0.00009 0.00009 2.82796 Y11 -0.44073 -0.00006 0.00000 -0.00043 -0.00043 -0.44116 Z11 -2.82787 0.00003 0.00000 -0.00009 -0.00009 -2.82796 X12 2.82787 -0.00003 0.00000 0.00009 0.00009 2.82796 Y12 -2.82787 0.00003 0.00000 -0.00009 -0.00009 -2.82796 Z12 -0.44073 -0.00006 0.00000 -0.00043 -0.00043 -0.44116 X13 -1.64684 -0.00003 0.00000 -0.00007 -0.00007 -1.64691 Y13 1.64684 0.00003 0.00000 0.00007 0.00007 1.64691 Z13 -1.64684 -0.00003 0.00000 -0.00007 -0.00007 -1.64691 X14 -2.82787 0.00003 0.00000 -0.00009 -0.00009 -2.82796 Y14 2.82787 -0.00003 0.00000 0.00009 0.00009 2.82796 Z14 -0.44073 -0.00006 0.00000 -0.00043 -0.00043 -0.44116 X15 -0.44073 -0.00006 0.00000 -0.00043 -0.00043 -0.44116 Y15 2.82787 -0.00003 0.00000 0.00009 0.00009 2.82796 Z15 -2.82787 0.00003 0.00000 -0.00009 -0.00009 -2.82796 X16 -2.82787 0.00003 0.00000 -0.00009 -0.00009 -2.82796 Y16 0.44073 0.00006 0.00000 0.00043 0.00043 0.44116 Z16 -2.82787 0.00003 0.00000 -0.00009 -0.00009 -2.82796 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000429 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-1.414852D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-013|Freq|UB3LYP|6-31G(d,p)|C4H12N1(1+)| MC4717|09-May-2019|0||# freq ub3lyp/6-31g(d,p) pop=(nbo,full) geom=con nectivity||n-project_freq_td||1,1|C,0.871468,0.871468,0.871468|H,1.496 444,0.233226,1.496444|H,1.496444,1.496444,0.233226|H,0.233226,1.496444 ,1.496444|C,-0.871468,-0.871468,0.871468|H,-1.496444,-0.233226,1.49644 4|H,-1.496444,-1.496444,0.233226|H,-0.233226,-1.496444,1.496444|C,0.87 1468,-0.871468,-0.871468|H,0.233226,-1.496444,-1.496444|H,1.496444,-0. 233226,-1.496444|H,1.496444,-1.496444,-0.233226|C,-0.871468,0.871468,- 0.871468|H,-1.496444,1.496444,-0.233226|H,-0.233226,1.496444,-1.496444 |H,-1.496444,0.233226,-1.496444|N,0.,0.,0.||Version=EM64W-G09RevD.01|S tate=1-A1|HF=-214.1813269|S2=0.|S2-1=0.|S2A=0.|RMSD=2.159e-009|RMSF=3. 791e-005|ZeroPoint=0.1645277|Thermal=0.1710062|Dipole=0.,0.,0.|DipoleD eriv=0.1905066,0.1200595,0.1200595,0.1200595,0.1905065,0.1200595,0.120 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OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 1 minutes 8.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 16:11:43 2019.