Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4056. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-May-2019 ****************************************** %chk=H:\3rdyearlab\nch34 frequency.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/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=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------- N(CH3)4 frequency and MOs ------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0. 0. 0. C 0.87142 0.87142 0.87142 H 1.49637 0.23302 1.49637 H 1.49637 1.49637 0.23302 H 0.23302 1.49637 1.49637 C -0.87142 -0.87142 0.87142 H -1.49637 -0.23302 1.49637 H -1.49637 -1.49637 0.23302 H -0.23302 -1.49637 1.49637 C -0.87142 0.87142 -0.87142 H -0.23302 1.49637 -1.49637 H -1.49637 0.23302 -1.49637 H -1.49637 1.49637 -0.23302 C 0.87142 -0.87142 -0.87142 H 0.23302 -1.49637 -1.49637 H 1.49637 -0.23302 -1.49637 H 1.49637 -1.49637 -0.23302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.871419 0.871419 0.871419 3 1 0 1.496365 0.233019 1.496365 4 1 0 1.496365 1.496365 0.233019 5 1 0 0.233019 1.496365 1.496365 6 6 0 -0.871419 -0.871419 0.871419 7 1 0 -1.496365 -0.233019 1.496365 8 1 0 -1.496365 -1.496365 0.233019 9 1 0 -0.233019 -1.496365 1.496365 10 6 0 -0.871419 0.871419 -0.871419 11 1 0 -0.233019 1.496365 -1.496365 12 1 0 -1.496365 0.233019 -1.496365 13 1 0 -1.496365 1.496365 -0.233019 14 6 0 0.871419 -0.871419 -0.871419 15 1 0 0.233019 -1.496365 -1.496365 16 1 0 1.496365 -0.233019 -1.496365 17 1 0 1.496365 -1.496365 -0.233019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509342 0.000000 3 H 2.128970 1.090261 0.000000 4 H 2.128970 1.090261 1.786641 0.000000 5 H 2.128970 1.090261 1.786641 1.786641 0.000000 6 C 1.509342 2.464745 2.686399 3.408864 2.686399 7 H 2.128970 2.686399 3.028799 3.680115 2.445718 8 H 2.128970 3.408864 3.680115 4.232359 3.680115 9 H 2.128970 2.686399 2.445718 3.680115 3.028799 10 C 1.509342 2.464745 3.408864 2.686399 2.686399 11 H 2.128970 2.686399 3.680115 2.445718 3.028799 12 H 2.128970 3.408864 4.232359 3.680115 3.680115 13 H 2.128970 2.686399 3.680115 3.028799 2.445718 14 C 1.509342 2.464745 2.686399 2.686399 3.408864 15 H 2.128970 3.408864 3.680115 3.680115 4.232359 16 H 2.128970 2.686399 3.028799 2.445718 3.680115 17 H 2.128970 2.686399 2.445718 3.028799 3.680115 6 7 8 9 10 6 C 0.000000 7 H 1.090261 0.000000 8 H 1.090261 1.786641 0.000000 9 H 1.090261 1.786641 1.786641 0.000000 10 C 2.464745 2.686399 2.686399 3.408864 0.000000 11 H 3.408864 3.680115 3.680115 4.232359 1.090261 12 H 2.686399 3.028799 2.445718 3.680115 1.090261 13 H 2.686399 2.445718 3.028799 3.680115 1.090261 14 C 2.464745 3.408864 2.686399 2.686399 2.464745 15 H 2.686399 3.680115 2.445718 3.028799 2.686399 16 H 3.408864 4.232359 3.680115 3.680115 2.686399 17 H 2.686399 3.680115 3.028799 2.445718 3.408864 11 12 13 14 15 11 H 0.000000 12 H 1.786641 0.000000 13 H 1.786641 1.786641 0.000000 14 C 2.686399 2.686399 3.408864 0.000000 15 H 3.028799 2.445718 3.680115 1.090261 0.000000 16 H 2.445718 3.028799 3.680115 1.090261 1.786641 17 H 3.680115 3.680115 4.232359 1.090261 1.786641 16 17 16 H 0.000000 17 H 1.786641 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.871419 0.871419 0.871419 3 1 0 1.496365 0.233019 1.496365 4 1 0 1.496365 1.496365 0.233019 5 1 0 0.233019 1.496365 1.496365 6 6 0 -0.871419 -0.871419 0.871419 7 1 0 -1.496365 -0.233019 1.496365 8 1 0 -1.496365 -1.496365 0.233019 9 1 0 -0.233019 -1.496365 1.496365 10 6 0 -0.871419 0.871419 -0.871419 11 1 0 -0.233019 1.496365 -1.496365 12 1 0 -1.496365 0.233019 -1.496365 13 1 0 -1.496365 1.496365 -0.233019 14 6 0 0.871419 -0.871419 -0.871419 15 1 0 0.233019 -1.496365 -1.496365 16 1 0 1.496365 -0.233019 -1.496365 17 1 0 1.496365 -1.496365 -0.233019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177171 4.6177171 4.6177171 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 213.0925078143 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: 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. Keep R1 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(RB3LYP) = -214.181326541 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0102 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 ints in memory in symmetry-blocked form, NReq=52708985. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.60D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.92D-04 4.27D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.76D-09 2.60D-05. 10 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.10D-11 1.12D-06. 4 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.56D-14 4.58D-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: 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 -- -14.64882 -10.41438 -10.41438 -10.41438 -10.41436 Alpha occ. eigenvalues -- -1.19651 -0.92556 -0.92556 -0.92556 -0.80745 Alpha occ. eigenvalues -- -0.69898 -0.69898 -0.69898 -0.62245 -0.62245 Alpha occ. eigenvalues -- -0.58031 -0.58031 -0.58031 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13305 -0.06862 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02632 -0.02632 -0.02632 -0.01168 -0.01168 Alpha virt. eigenvalues -- -0.00426 -0.00426 -0.00426 0.03884 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29162 0.29162 0.29162 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37131 0.44842 0.44842 0.44842 Alpha virt. eigenvalues -- 0.54818 0.54818 0.54818 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67851 0.67851 0.67851 0.67957 Alpha virt. eigenvalues -- 0.72994 0.73112 0.73112 0.73112 0.73817 Alpha virt. eigenvalues -- 0.73817 0.77908 0.77908 0.77908 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27496 1.27496 1.27496 1.30289 Alpha virt. eigenvalues -- 1.30289 1.30289 1.58816 1.61885 1.61885 Alpha virt. eigenvalues -- 1.61885 1.63896 1.63896 1.69272 1.69272 Alpha virt. eigenvalues -- 1.69272 1.82222 1.82222 1.82222 1.83658 Alpha virt. eigenvalues -- 1.86846 1.86846 1.86846 1.90599 1.91311 Alpha virt. eigenvalues -- 1.91311 1.91311 1.92358 1.92358 2.10489 Alpha virt. eigenvalues -- 2.10489 2.10489 2.21812 2.21812 2.21812 Alpha virt. eigenvalues -- 2.40708 2.40708 2.44137 2.44137 2.44137 Alpha virt. eigenvalues -- 2.47236 2.47833 2.47833 2.47833 2.66391 Alpha virt. eigenvalues -- 2.66391 2.66391 2.71254 2.71254 2.75265 Alpha virt. eigenvalues -- 2.75265 2.75265 2.95955 3.03734 3.03734 Alpha virt. eigenvalues -- 3.03734 3.20508 3.20508 3.20508 3.23307 Alpha virt. eigenvalues -- 3.23307 3.23307 3.32440 3.32440 3.96325 Alpha virt. eigenvalues -- 4.31132 4.33172 4.33172 4.33172 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64882 -10.41438 -10.41438 -10.41438 -10.41436 1 1 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 2 2S 0.03465 0.00000 0.00000 0.00000 0.00050 3 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 4 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00002 0.00000 0.00000 6 3S 0.00362 0.00000 0.00000 0.00000 0.00109 7 3PX 0.00000 0.00000 0.00000 0.00068 0.00000 8 3PY 0.00000 0.00068 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00068 0.00000 0.00000 10 4XX -0.00835 0.00000 0.00000 0.00000 -0.00024 11 4YY -0.00835 0.00000 0.00000 0.00000 -0.00024 12 4ZZ -0.00835 0.00000 0.00000 0.00000 -0.00024 13 4XY 0.00000 0.00000 -0.00035 0.00000 0.00000 14 4XZ 0.00000 -0.00035 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00035 0.00000 16 2 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 17 2S -0.00003 0.02514 0.02514 0.02514 0.02434 18 2PX -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 19 2PY -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 20 2PZ -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 21 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 22 3PX 0.00004 0.00002 0.00002 0.00160 -0.00018 23 3PY 0.00004 0.00160 0.00002 0.00002 -0.00018 24 3PZ 0.00004 0.00002 0.00160 0.00002 -0.00018 25 4XX 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 26 4YY 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 27 4ZZ 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 28 4XY 0.00010 -0.00008 0.00003 -0.00008 0.00001 29 4XZ 0.00010 0.00003 -0.00008 -0.00008 0.00001 30 4YZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 31 3 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 32 2S -0.00004 0.00196 0.00096 0.00096 0.00107 33 3PX 0.00004 0.00002 0.00009 -0.00002 0.00004 34 3PY 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 35 3PZ 0.00004 0.00002 -0.00002 0.00009 0.00004 36 4 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 37 2S -0.00004 0.00096 0.00196 0.00096 0.00107 38 3PX 0.00004 0.00009 0.00002 -0.00002 0.00004 39 3PY 0.00004 -0.00002 0.00002 0.00009 0.00004 40 3PZ 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 41 5 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 42 2S -0.00004 0.00096 0.00096 0.00196 0.00107 43 3PX 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 44 3PY 0.00004 -0.00002 0.00009 0.00002 0.00004 45 3PZ 0.00004 0.00009 -0.00002 0.00002 0.00004 46 6 C 1S 0.00000 -0.49653 0.49653 -0.49653 0.49637 47 2S -0.00003 -0.02514 0.02514 -0.02514 0.02434 48 2PX 0.00016 -0.00021 0.00021 -0.00037 0.00021 49 2PY 0.00016 -0.00037 0.00021 -0.00021 0.00021 50 2PZ -0.00016 0.00021 -0.00037 0.00021 -0.00021 51 3S -0.00017 0.00866 -0.00866 0.00866 -0.00552 52 3PX -0.00004 0.00002 -0.00002 0.00160 0.00018 53 3PY -0.00004 0.00160 -0.00002 0.00002 0.00018 54 3PZ 0.00004 -0.00002 0.00160 -0.00002 -0.00018 55 4XX 0.00010 0.00436 -0.00436 0.00445 -0.00457 56 4YY 0.00010 0.00445 -0.00436 0.00436 -0.00457 57 4ZZ 0.00010 0.00436 -0.00445 0.00436 -0.00457 58 4XY 0.00010 0.00008 0.00003 0.00008 0.00001 59 4XZ -0.00010 0.00003 0.00008 -0.00008 -0.00001 60 4YZ -0.00010 -0.00008 0.00008 0.00003 -0.00001 61 7 H 1S -0.00002 -0.00014 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75 3PZ -0.27545 0.20941 -0.22307 0.31188 -0.07274 76 10 C 1S 0.01843 -0.01843 0.01843 0.00000 0.00000 77 2S 0.00367 -0.00367 0.00367 0.00000 0.00000 78 2PX -0.40987 -0.10542 0.10542 0.33697 -0.07105 79 2PY -0.10542 -0.40987 -0.10542 0.10695 -0.32735 80 2PZ 0.10542 -0.10542 -0.40987 -0.23002 -0.25630 81 3S -0.30688 0.30688 -0.30688 0.00000 0.00000 82 3PX -0.33720 -0.00262 0.00262 0.26516 -0.05591 83 3PY -0.00262 -0.33720 -0.00262 0.08416 -0.25759 84 3PZ 0.00262 -0.00262 -0.33720 -0.18100 -0.20168 85 4XX 0.04320 -0.06845 0.06845 -0.03922 0.00827 86 4YY 0.06845 -0.04320 0.06845 0.01245 -0.03810 87 4ZZ 0.06845 -0.06845 0.04320 0.02677 0.02983 88 4XY -0.14480 0.14480 0.55089 0.34698 0.38662 89 4XZ 0.14480 0.55089 0.14480 -0.16133 0.49380 90 4YZ 0.55089 0.14480 -0.14480 -0.50831 0.10718 91 11 H 1S 0.36243 0.22519 -0.22519 -0.38236 0.08062 92 2S 0.22211 0.14619 -0.14619 -0.32850 0.06927 93 3PX -0.26636 -0.19113 0.19113 0.33802 -0.07127 94 3PY -0.27545 -0.22307 0.20941 0.31470 -0.05938 95 3PZ 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1.26370 1.26370 18 2PX -0.02254 0.02102 -0.02658 -0.02658 0.03760 19 2PY -0.02254 0.02102 -0.02658 0.03760 -0.02658 20 2PZ -0.02254 0.02102 0.03760 -0.02658 -0.02658 21 3S -0.80027 -1.16607 1.33796 1.33796 1.33796 22 3PX 0.20960 0.05595 0.00746 0.00746 -0.34694 23 3PY 0.20960 0.05595 0.00746 -0.34694 0.00746 24 3PZ 0.20960 0.05595 -0.34694 0.00746 0.00746 25 4XX -0.41097 0.92684 -1.04826 -1.04826 -1.01659 26 4YY -0.41097 0.92684 -1.04826 -1.01659 -1.04826 27 4ZZ -0.41097 0.92684 -1.01659 -1.04826 -1.04826 28 4XY 0.12993 0.01682 -0.02706 0.08011 0.08011 29 4XZ 0.12993 0.01682 0.08011 -0.02706 0.08011 30 4YZ 0.12993 0.01682 0.08011 0.08011 -0.02706 31 3 H 1S 0.15523 -0.09956 0.11229 0.10728 0.11229 32 2S 0.02942 0.18066 -0.12275 -0.31378 -0.12275 33 3PX -0.04839 0.08226 -0.10399 -0.10842 -0.05146 34 3PY 0.08149 -0.07201 0.11069 0.14678 0.11069 35 3PZ -0.04839 0.08226 -0.05146 -0.10842 -0.10399 36 4 H 1S 0.15523 -0.09956 0.10728 0.11229 0.11229 37 2S 0.02942 0.18066 -0.31378 -0.12275 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1.04826 58 4XY 0.12993 0.01682 -0.02706 -0.08011 -0.08011 59 4XZ -0.12993 -0.01682 -0.08011 -0.02706 0.08011 60 4YZ -0.12993 -0.01682 -0.08011 0.08011 -0.02706 61 7 H 1S 0.15523 -0.09956 0.11229 -0.10728 -0.11229 62 2S 0.02942 0.18066 -0.12275 0.31378 0.12275 63 3PX 0.04839 -0.08226 0.10399 -0.10842 -0.05146 64 3PY -0.08149 0.07201 -0.11069 0.14678 0.11069 65 3PZ -0.04839 0.08226 -0.05146 0.10842 0.10399 66 8 H 1S 0.15523 -0.09956 0.10728 -0.11229 -0.11229 67 2S 0.02942 0.18066 -0.31378 0.12275 0.12275 68 3PX 0.04839 -0.08226 0.10842 -0.10399 -0.05146 69 3PY 0.04839 -0.08226 0.10842 -0.05146 -0.10399 70 3PZ 0.08149 -0.07201 0.14678 -0.11069 -0.11069 71 9 H 1S 0.15523 -0.09956 0.11229 -0.11229 -0.10728 72 2S 0.02942 0.18066 -0.12275 0.12275 0.31378 73 3PX -0.08149 0.07201 -0.11069 0.11069 0.14678 74 3PY 0.04839 -0.08226 0.10399 -0.05146 -0.10842 75 3PZ -0.04839 0.08226 -0.05146 0.10399 0.10842 76 10 C 1S -0.09710 0.20465 0.25707 -0.25707 0.25707 77 2S 0.66385 -1.34380 -1.26370 1.26370 -1.26370 78 2PX 0.02254 -0.02102 -0.02658 0.02658 0.03760 79 2PY -0.02254 0.02102 0.02658 0.03760 0.02658 80 2PZ 0.02254 -0.02102 0.03760 0.02658 -0.02658 81 3S -0.80027 -1.16607 -1.33796 1.33796 -1.33796 82 3PX -0.20960 -0.05595 0.00746 -0.00746 -0.34694 83 3PY 0.20960 0.05595 -0.00746 -0.34694 -0.00746 84 3PZ -0.20960 -0.05595 -0.34694 -0.00746 0.00746 85 4XX -0.41097 0.92684 1.04826 -1.04826 1.01659 86 4YY -0.41097 0.92684 1.04826 -1.01659 1.04826 87 4ZZ -0.41097 0.92684 1.01659 -1.04826 1.04826 88 4XY -0.12993 -0.01682 -0.02706 -0.08011 0.08011 89 4XZ 0.12993 0.01682 -0.08011 -0.02706 -0.08011 90 4YZ -0.12993 -0.01682 0.08011 -0.08011 -0.02706 91 11 H 1S 0.15523 -0.09956 -0.11229 0.11229 -0.10728 92 2S 0.02942 0.18066 0.12275 -0.12275 0.31378 93 3PX -0.08149 0.07201 0.11069 -0.11069 0.14678 94 3PY -0.04839 0.08226 0.10399 -0.05146 0.10842 95 3PZ 0.04839 -0.08226 -0.05146 0.10399 -0.10842 96 12 H 1S 0.15523 -0.09956 -0.11229 0.10728 -0.11229 97 2S 0.02942 0.18066 0.12275 -0.31378 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0.00000 112 3PX 0.00000 0.00000 0.09240 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.09240 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.09240 115 4XX -0.00111 -0.00565 0.00000 0.00000 0.00000 116 4YY -0.00111 -0.00565 0.00000 0.00000 0.00000 117 4ZZ -0.00111 -0.00565 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S -0.00191 0.03120 0.03658 0.03193 0.03193 122 2S -0.00100 0.01455 0.01944 0.01674 0.01674 123 3PX -0.00010 0.00113 -0.00005 0.00056 0.00056 124 3PY -0.00008 0.00097 0.00082 -0.00002 0.00107 125 3PZ -0.00008 0.00097 0.00082 0.00107 -0.00002 126 16 H 1S -0.00191 0.03120 0.03193 0.03658 0.03193 127 2S -0.00100 0.01455 0.01674 0.01944 0.01674 128 3PX -0.00008 0.00097 -0.00002 0.00082 0.00107 129 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 130 3PZ -0.00008 0.00097 0.00107 0.00082 -0.00002 131 17 H 1S -0.00191 0.03120 0.03193 0.03193 0.03658 132 2S -0.00100 0.01455 0.01674 0.01674 0.01944 133 3PX -0.00008 0.00097 -0.00002 0.00107 0.00082 134 3PY -0.00008 0.00097 0.00107 -0.00002 0.00082 135 3PZ -0.00010 0.00113 0.00056 0.00056 -0.00005 111 112 113 114 115 111 3S 0.29852 112 3PX 0.00000 0.07122 113 3PY 0.00000 0.00000 0.07122 114 3PZ 0.00000 0.00000 0.00000 0.07122 115 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 116 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 117 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.04380 0.02592 0.01813 0.01813 -0.00027 122 2S 0.02314 0.02132 0.01518 0.01518 -0.00003 123 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 124 3PY 0.00053 0.00019 0.00007 0.00024 -0.00002 125 3PZ 0.00053 0.00019 0.00024 0.00007 -0.00002 126 16 H 1S 0.04380 0.01813 0.02592 0.01813 -0.00084 127 2S 0.02314 0.01518 0.02132 0.01518 -0.00048 128 3PX 0.00053 0.00007 0.00019 0.00024 0.00000 129 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 130 3PZ 0.00053 0.00024 0.00019 0.00007 -0.00004 131 17 H 1S 0.04380 0.01813 0.01813 0.02592 -0.00084 132 2S 0.02314 0.01518 0.01518 0.02132 -0.00048 133 3PX 0.00053 0.00007 0.00024 0.00019 0.00000 134 3PY 0.00053 0.00024 0.00007 0.00019 -0.00004 135 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 116 117 118 119 120 116 4YY 0.00056 117 4ZZ 0.00007 0.00056 118 4XY 0.00000 0.00000 0.00150 119 4XZ 0.00000 0.00000 0.00000 0.00150 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 121 15 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 122 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 123 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 124 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 125 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 126 16 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 127 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 128 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 129 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 130 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 131 17 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 132 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 133 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 134 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 135 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 121 122 123 124 125 121 15 H 1S 0.21392 122 2S 0.09195 0.10133 123 3PX 0.00000 0.00000 0.00021 124 3PY 0.00000 0.00000 0.00000 0.00026 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 126 16 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 127 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 128 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 129 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 132 2S -0.00527 -0.01262 0.00008 0.00000 0.00009 133 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 126 127 128 129 130 126 16 H 1S 0.21392 127 2S 0.09195 0.10133 128 3PX 0.00000 0.00000 0.00026 129 3PY 0.00000 0.00000 0.00000 0.00021 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 131 17 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 132 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 135 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.21392 132 2S 0.09195 0.10133 133 3PX 0.00000 0.00000 0.00026 134 3PY 0.00000 0.00000 0.00000 0.00026 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 Gross orbital populations: 1 1 1 N 1S 1.99176 2 2S 0.77960 3 2PX 0.82473 4 2PY 0.82473 5 2PZ 0.82473 6 3S 0.88659 7 3PX 0.41434 8 3PY 0.41434 9 3PZ 0.41434 10 4XX -0.00508 11 4YY -0.00508 12 4ZZ -0.00508 13 4XY 0.01243 14 4XZ 0.01243 15 4YZ 0.01243 16 2 C 1S 1.99207 17 2S 0.69481 18 2PX 0.69692 19 2PY 0.69692 20 2PZ 0.69692 21 3S 0.60781 22 3PX 0.27020 23 3PY 0.27020 24 3PZ 0.27020 25 4XX -0.01202 26 4YY -0.01202 27 4ZZ -0.01202 28 4XY 0.01189 29 4XZ 0.01189 30 4YZ 0.01189 31 3 H 1S 0.52572 32 2S 0.28076 33 3PX 0.00420 34 3PY 0.00345 35 3PZ 0.00420 36 4 H 1S 0.52572 37 2S 0.28076 38 3PX 0.00420 39 3PY 0.00420 40 3PZ 0.00345 41 5 H 1S 0.52572 42 2S 0.28076 43 3PX 0.00345 44 3PY 0.00420 45 3PZ 0.00420 46 6 C 1S 1.99207 47 2S 0.69481 48 2PX 0.69692 49 2PY 0.69692 50 2PZ 0.69692 51 3S 0.60781 52 3PX 0.27020 53 3PY 0.27020 54 3PZ 0.27020 55 4XX -0.01202 56 4YY -0.01202 57 4ZZ -0.01202 58 4XY 0.01189 59 4XZ 0.01189 60 4YZ 0.01189 61 7 H 1S 0.52572 62 2S 0.28076 63 3PX 0.00420 64 3PY 0.00345 65 3PZ 0.00420 66 8 H 1S 0.52572 67 2S 0.28076 68 3PX 0.00420 69 3PY 0.00420 70 3PZ 0.00345 71 9 H 1S 0.52572 72 2S 0.28076 73 3PX 0.00345 74 3PY 0.00420 75 3PZ 0.00420 76 10 C 1S 1.99207 77 2S 0.69481 78 2PX 0.69692 79 2PY 0.69692 80 2PZ 0.69692 81 3S 0.60781 82 3PX 0.27020 83 3PY 0.27020 84 3PZ 0.27020 85 4XX -0.01202 86 4YY -0.01202 87 4ZZ -0.01202 88 4XY 0.01189 89 4XZ 0.01189 90 4YZ 0.01189 91 11 H 1S 0.52572 92 2S 0.28076 93 3PX 0.00345 94 3PY 0.00420 95 3PZ 0.00420 96 12 H 1S 0.52572 97 2S 0.28076 98 3PX 0.00420 99 3PY 0.00345 100 3PZ 0.00420 101 13 H 1S 0.52572 102 2S 0.28076 103 3PX 0.00420 104 3PY 0.00420 105 3PZ 0.00345 106 14 C 1S 1.99207 107 2S 0.69481 108 2PX 0.69692 109 2PY 0.69692 110 2PZ 0.69692 111 3S 0.60781 112 3PX 0.27020 113 3PY 0.27020 114 3PZ 0.27020 115 4XX -0.01202 116 4YY -0.01202 117 4ZZ -0.01202 118 4XY 0.01189 119 4XZ 0.01189 120 4YZ 0.01189 121 15 H 1S 0.52572 122 2S 0.28076 123 3PX 0.00345 124 3PY 0.00420 125 3PZ 0.00420 126 16 H 1S 0.52572 127 2S 0.28076 128 3PX 0.00420 129 3PY 0.00345 130 3PZ 0.00420 131 17 H 1S 0.52572 132 2S 0.28076 133 3PX 0.00420 134 3PY 0.00420 135 3PZ 0.00345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780536 0.240673 -0.028835 -0.028835 -0.028835 0.240673 2 C 0.240673 4.928781 0.390103 0.390103 0.390103 -0.045915 3 H -0.028835 0.390103 0.499880 -0.023034 -0.023034 -0.002991 4 H -0.028835 0.390103 -0.023034 0.499880 -0.023034 0.003863 5 H -0.028835 0.390103 -0.023034 -0.023034 0.499880 -0.002991 6 C 0.240673 -0.045915 -0.002991 0.003863 -0.002991 4.928781 7 H -0.028835 -0.002991 -0.000389 0.000011 0.003156 0.390103 8 H -0.028835 0.003863 0.000011 -0.000192 0.000011 0.390103 9 H -0.028835 -0.002991 0.003156 0.000011 -0.000389 0.390103 10 C 0.240673 -0.045915 0.003863 -0.002991 -0.002991 -0.045915 11 H -0.028835 -0.002991 0.000011 0.003156 -0.000389 0.003863 12 H -0.028835 0.003863 -0.000192 0.000011 0.000011 -0.002991 13 H -0.028835 -0.002991 0.000011 -0.000389 0.003156 -0.002991 14 C 0.240673 -0.045915 -0.002991 -0.002991 0.003863 -0.045915 15 H -0.028835 0.003863 0.000011 0.000011 -0.000192 -0.002991 16 H -0.028835 -0.002991 -0.000389 0.003156 0.000011 0.003863 17 H -0.028835 -0.002991 0.003156 -0.000389 0.000011 -0.002991 7 8 9 10 11 12 1 N -0.028835 -0.028835 -0.028835 0.240673 -0.028835 -0.028835 2 C -0.002991 0.003863 -0.002991 -0.045915 -0.002991 0.003863 3 H -0.000389 0.000011 0.003156 0.003863 0.000011 -0.000192 4 H 0.000011 -0.000192 0.000011 -0.002991 0.003156 0.000011 5 H 0.003156 0.000011 -0.000389 -0.002991 -0.000389 0.000011 6 C 0.390103 0.390103 0.390103 -0.045915 0.003863 -0.002991 7 H 0.499880 -0.023034 -0.023034 -0.002991 0.000011 -0.000389 8 H -0.023034 0.499880 -0.023034 -0.002991 0.000011 0.003156 9 H -0.023034 -0.023034 0.499880 0.003863 -0.000192 0.000011 10 C -0.002991 -0.002991 0.003863 4.928781 0.390103 0.390103 11 H 0.000011 0.000011 -0.000192 0.390103 0.499880 -0.023034 12 H -0.000389 0.003156 0.000011 0.390103 -0.023034 0.499880 13 H 0.003156 -0.000389 0.000011 0.390103 -0.023034 -0.023034 14 C 0.003863 -0.002991 -0.002991 -0.045915 -0.002991 -0.002991 15 H 0.000011 0.003156 -0.000389 -0.002991 -0.000389 0.003156 16 H -0.000192 0.000011 0.000011 -0.002991 0.003156 -0.000389 17 H 0.000011 -0.000389 0.003156 0.003863 0.000011 0.000011 13 14 15 16 17 1 N -0.028835 0.240673 -0.028835 -0.028835 -0.028835 2 C -0.002991 -0.045915 0.003863 -0.002991 -0.002991 3 H 0.000011 -0.002991 0.000011 -0.000389 0.003156 4 H -0.000389 -0.002991 0.000011 0.003156 -0.000389 5 H 0.003156 0.003863 -0.000192 0.000011 0.000011 6 C -0.002991 -0.045915 -0.002991 0.003863 -0.002991 7 H 0.003156 0.003863 0.000011 -0.000192 0.000011 8 H -0.000389 -0.002991 0.003156 0.000011 -0.000389 9 H 0.000011 -0.002991 -0.000389 0.000011 0.003156 10 C 0.390103 -0.045915 -0.002991 -0.002991 0.003863 11 H -0.023034 -0.002991 -0.000389 0.003156 0.000011 12 H -0.023034 -0.002991 0.003156 -0.000389 0.000011 13 H 0.499880 0.003863 0.000011 0.000011 -0.000192 14 C 0.003863 4.928781 0.390103 0.390103 0.390103 15 H 0.000011 0.390103 0.499880 -0.023034 -0.023034 16 H 0.000011 0.390103 -0.023034 0.499880 -0.023034 17 H -0.000192 0.390103 -0.023034 -0.023034 0.499880 Mulliken charges: 1 1 N -0.397207 2 C -0.195664 3 H 0.181655 4 H 0.181655 5 H 0.181655 6 C -0.195664 7 H 0.181655 8 H 0.181655 9 H 0.181655 10 C -0.195664 11 H 0.181655 12 H 0.181655 13 H 0.181655 14 C -0.195664 15 H 0.181655 16 H 0.181655 17 H 0.181655 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397207 2 C 0.349302 6 C 0.349302 10 C 0.349302 14 C 0.349302 APT charges: 1 1 N -0.361689 2 C 0.190568 3 H 0.049951 4 H 0.049951 5 H 0.049951 6 C 0.190568 7 H 0.049951 8 H 0.049951 9 H 0.049951 10 C 0.190568 11 H 0.049951 12 H 0.049951 13 H 0.049951 14 C 0.190568 15 H 0.049951 16 H 0.049951 17 H 0.049951 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.361689 2 C 0.340422 6 C 0.340422 10 C 0.340422 14 C 0.340422 Electronic spatial extent (au): = 447.1074 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= -25.8379 YY= -25.8379 ZZ= -25.8379 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= 0.9855 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0882 YYYY= -181.0882 ZZZZ= -181.0882 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9802 XXZZ= -53.9802 YYZZ= -53.9802 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130925078143D+02 E-N=-9.116442237682D+02 KE= 2.120106182121D+02 Symmetry A KE= 8.621714352194D+01 Symmetry B1 KE= 4.193115823007D+01 Symmetry B2 KE= 4.193115823007D+01 Symmetry B3 KE= 4.193115823007D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648820 21.960529 2 (T2)--O -10.414380 15.884885 3 (T2)--O -10.414380 15.884885 4 (T2)--O -10.414380 15.884885 5 (A1)--O -10.414361 15.880955 6 (A1)--O -1.196514 1.779519 7 (T2)--O -0.925558 1.425110 8 (T2)--O -0.925558 1.425110 9 (T2)--O -0.925558 1.425110 10 (A1)--O -0.807447 1.477315 11 (T2)--O -0.698977 1.209859 12 (T2)--O -0.698977 1.209859 13 (T2)--O -0.698977 1.209859 14 (E)--O -0.622451 1.005127 15 (E)--O -0.622451 1.005127 16 (T1)--O -0.580311 1.123457 17 (T1)--O -0.580311 1.123457 18 (T1)--O -0.580311 1.123457 19 (T2)--O -0.579342 1.322268 20 (T2)--O -0.579342 1.322268 21 (T2)--O -0.579342 1.322268 22 (A1)--V -0.133047 1.097385 23 (A1)--V -0.068616 1.894148 24 (T2)--V -0.066637 1.236778 25 (T2)--V -0.066637 1.236778 26 (T2)--V -0.066637 1.236778 27 (T2)--V -0.026324 1.422459 28 (T2)--V -0.026324 1.422459 29 (T2)--V -0.026324 1.422459 30 (E)--V -0.011678 0.925576 31 (E)--V -0.011678 0.925576 32 (T2)--V -0.004264 1.251443 33 (T2)--V -0.004264 1.251443 34 (T2)--V -0.004264 1.251443 35 (T1)--V 0.038842 1.082543 36 (T1)--V 0.038842 1.082543 37 (T1)--V 0.038842 1.082543 38 (T2)--V 0.291619 1.860830 39 (T2)--V 0.291619 1.860830 40 (T2)--V 0.291619 1.860830 41 (E)--V 0.296786 1.612403 42 (E)--V 0.296786 1.612403 43 (A1)--V 0.371309 2.562695 44 (T2)--V 0.448422 1.799533 45 (T2)--V 0.448422 1.799533 46 (T2)--V 0.448422 1.799533 47 (T2)--V 0.548181 2.690493 48 (T2)--V 0.548181 2.690493 49 (T2)--V 0.548181 2.690493 50 (T1)--V 0.624801 2.185320 51 (T1)--V 0.624801 2.185320 52 (T1)--V 0.624801 2.185320 53 (T1)--V 0.678513 2.038179 54 (T1)--V 0.678513 2.038179 55 (T1)--V 0.678513 2.038179 56 (A1)--V 0.679572 2.465278 57 (A1)--V 0.729940 2.008246 58 (T2)--V 0.731120 2.542603 59 (T2)--V 0.731120 2.542603 60 (T2)--V 0.731120 2.542603 61 (E)--V 0.738172 2.409440 62 (E)--V 0.738172 2.409440 63 (T2)--V 0.779080 2.514849 64 (T2)--V 0.779080 2.514849 65 (T2)--V 0.779080 2.514849 66 (E)--V 1.035896 2.366928 67 (E)--V 1.035896 2.366928 68 (T2)--V 1.274959 2.475856 69 (T2)--V 1.274959 2.475856 70 (T2)--V 1.274959 2.475856 71 (T1)--V 1.302891 2.559951 72 (T1)--V 1.302891 2.559951 73 (T1)--V 1.302891 2.559951 74 (A1)--V 1.588158 3.270488 75 (T2)--V 1.618847 3.118064 76 (T2)--V 1.618847 3.118064 77 (T2)--V 1.618847 3.118064 78 (E)--V 1.638959 2.948441 79 (E)--V 1.638959 2.948441 80 (T2)--V 1.692716 3.372821 81 (T2)--V 1.692716 3.372821 82 (T2)--V 1.692716 3.372821 83 (T1)--V 1.822221 2.892572 84 (T1)--V 1.822221 2.892572 85 (T1)--V 1.822221 2.892572 86 (A2)--V 1.836585 2.834211 87 (T2)--V 1.868455 3.234760 88 (T2)--V 1.868455 3.234760 89 (T2)--V 1.868455 3.234760 90 (A1)--V 1.905986 3.698869 91 (T1)--V 1.913108 3.202310 92 (T1)--V 1.913108 3.202310 93 (T1)--V 1.913108 3.202310 94 (E)--V 1.923584 3.138714 95 (E)--V 1.923584 3.138714 96 (T2)--V 2.104892 3.465491 97 (T2)--V 2.104892 3.465491 98 (T2)--V 2.104892 3.465491 99 (T1)--V 2.218117 3.347191 100 (T1)--V 2.218117 3.347191 101 (T1)--V 2.218117 3.347191 102 (E)--V 2.407078 3.679442 103 (E)--V 2.407078 3.679442 104 (T2)--V 2.441369 3.627898 105 (T2)--V 2.441369 3.627898 106 (T2)--V 2.441369 3.627898 107 (A1)--V 2.472363 3.568665 108 (T2)--V 2.478333 3.768912 109 (T2)--V 2.478333 3.768912 110 (T2)--V 2.478333 3.768912 111 (T1)--V 2.663907 3.788244 112 (T1)--V 2.663907 3.788244 113 (T1)--V 2.663907 3.788244 114 (E)--V 2.712535 4.020569 115 (E)--V 2.712535 4.020569 116 (T2)--V 2.752652 4.201912 117 (T2)--V 2.752652 4.201912 118 (T2)--V 2.752652 4.201912 119 (A1)--V 2.959550 4.909115 120 (T2)--V 3.037337 4.950914 121 (T2)--V 3.037337 4.950914 122 (T2)--V 3.037337 4.950914 123 (T1)--V 3.205077 5.056098 124 (T1)--V 3.205077 5.056098 125 (T1)--V 3.205077 5.056098 126 (T2)--V 3.233074 5.098608 127 (T2)--V 3.233074 5.098608 128 (T2)--V 3.233074 5.098608 129 (E)--V 3.324403 5.146719 130 (E)--V 3.324403 5.146719 131 (A1)--V 3.963250 10.541771 132 (A1)--V 4.311321 10.095275 133 (T2)--V 4.331715 10.115441 134 (T2)--V 4.331715 10.115441 135 (T2)--V 4.331715 10.115441 Total kinetic energy from orbitals= 2.120106182121D+02 Exact polarizability: 47.620 0.000 47.620 0.000 0.000 47.620 Approx polarizability: 63.546 0.000 63.546 0.000 0.000 63.546 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N(CH3)4 frequency and MOs Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99950 -14.47972 2 N 1 S Val( 2S) 1.25369 -0.81910 3 N 1 S Ryd( 3S) 0.00062 1.57260 4 N 1 S Ryd( 4S) 0.00000 3.84438 5 N 1 px Val( 2p) 1.34536 -0.49714 6 N 1 px Ryd( 3p) 0.00024 0.77511 7 N 1 py Val( 2p) 1.34536 -0.49714 8 N 1 py Ryd( 3p) 0.00024 0.77511 9 N 1 pz Val( 2p) 1.34536 -0.49714 10 N 1 pz Ryd( 3p) 0.00024 0.77511 11 N 1 dxy Ryd( 3d) 0.00106 2.14140 12 N 1 dxz Ryd( 3d) 0.00106 2.14140 13 N 1 dyz Ryd( 3d) 0.00106 2.14140 14 N 1 dx2y2 Ryd( 3d) 0.00070 1.71281 15 N 1 dz2 Ryd( 3d) 0.00070 1.71281 16 C 2 S Cor( 1S) 1.99947 -10.29170 17 C 2 S Val( 2S) 1.11519 -0.47643 18 C 2 S Ryd( 3S) 0.00132 1.10828 19 C 2 S Ryd( 4S) 0.00001 4.13173 20 C 2 px Val( 2p) 1.11812 -0.28839 21 C 2 px Ryd( 3p) 0.00313 0.48242 22 C 2 py Val( 2p) 1.11812 -0.28839 23 C 2 py Ryd( 3p) 0.00313 0.48242 24 C 2 pz Val( 2p) 1.11812 -0.28839 25 C 2 pz Ryd( 3p) 0.00313 0.48242 26 C 2 dxy Ryd( 3d) 0.00114 2.26496 27 C 2 dxz Ryd( 3d) 0.00114 2.26496 28 C 2 dyz Ryd( 3d) 0.00114 2.26496 29 C 2 dx2y2 Ryd( 3d) 0.00017 1.85418 30 C 2 dz2 Ryd( 3d) 0.00017 1.85418 31 H 3 S Val( 1S) 0.72989 -0.09198 32 H 3 S Ryd( 2S) 0.00050 0.47459 33 H 3 px Ryd( 2p) 0.00019 2.37451 34 H 3 py Ryd( 2p) 0.00012 2.35324 35 H 3 pz Ryd( 2p) 0.00019 2.37451 36 H 4 S Val( 1S) 0.72989 -0.09198 37 H 4 S Ryd( 2S) 0.00050 0.47459 38 H 4 px Ryd( 2p) 0.00019 2.37451 39 H 4 py Ryd( 2p) 0.00019 2.37451 40 H 4 pz Ryd( 2p) 0.00012 2.35324 41 H 5 S Val( 1S) 0.72989 -0.09198 42 H 5 S Ryd( 2S) 0.00050 0.47459 43 H 5 px Ryd( 2p) 0.00012 2.35324 44 H 5 py Ryd( 2p) 0.00019 2.37451 45 H 5 pz Ryd( 2p) 0.00019 2.37451 46 C 6 S Cor( 1S) 1.99947 -10.29170 47 C 6 S Val( 2S) 1.11519 -0.47643 48 C 6 S Ryd( 3S) 0.00132 1.10828 49 C 6 S Ryd( 4S) 0.00001 4.13173 50 C 6 px Val( 2p) 1.11812 -0.28839 51 C 6 px Ryd( 3p) 0.00313 0.48242 52 C 6 py Val( 2p) 1.11812 -0.28839 53 C 6 py Ryd( 3p) 0.00313 0.48242 54 C 6 pz Val( 2p) 1.11812 -0.28839 55 C 6 pz Ryd( 3p) 0.00313 0.48242 56 C 6 dxy Ryd( 3d) 0.00114 2.26496 57 C 6 dxz Ryd( 3d) 0.00114 2.26496 58 C 6 dyz Ryd( 3d) 0.00114 2.26496 59 C 6 dx2y2 Ryd( 3d) 0.00017 1.85418 60 C 6 dz2 Ryd( 3d) 0.00017 1.85418 61 H 7 S Val( 1S) 0.72989 -0.09198 62 H 7 S Ryd( 2S) 0.00050 0.47459 63 H 7 px Ryd( 2p) 0.00019 2.37451 64 H 7 py Ryd( 2p) 0.00012 2.35324 65 H 7 pz Ryd( 2p) 0.00019 2.37451 66 H 8 S Val( 1S) 0.72989 -0.09198 67 H 8 S Ryd( 2S) 0.00050 0.47459 68 H 8 px Ryd( 2p) 0.00019 2.37451 69 H 8 py Ryd( 2p) 0.00019 2.37451 70 H 8 pz Ryd( 2p) 0.00012 2.35324 71 H 9 S Val( 1S) 0.72989 -0.09198 72 H 9 S Ryd( 2S) 0.00050 0.47459 73 H 9 px Ryd( 2p) 0.00012 2.35324 74 H 9 py Ryd( 2p) 0.00019 2.37451 75 H 9 pz Ryd( 2p) 0.00019 2.37451 76 C 10 S Cor( 1S) 1.99947 -10.29170 77 C 10 S Val( 2S) 1.11519 -0.47643 78 C 10 S Ryd( 3S) 0.00132 1.10828 79 C 10 S Ryd( 4S) 0.00001 4.13173 80 C 10 px Val( 2p) 1.11812 -0.28839 81 C 10 px Ryd( 3p) 0.00313 0.48242 82 C 10 py Val( 2p) 1.11812 -0.28839 83 C 10 py Ryd( 3p) 0.00313 0.48242 84 C 10 pz Val( 2p) 1.11812 -0.28839 85 C 10 pz Ryd( 3p) 0.00313 0.48242 86 C 10 dxy Ryd( 3d) 0.00114 2.26496 87 C 10 dxz Ryd( 3d) 0.00114 2.26496 88 C 10 dyz Ryd( 3d) 0.00114 2.26496 89 C 10 dx2y2 Ryd( 3d) 0.00017 1.85418 90 C 10 dz2 Ryd( 3d) 0.00017 1.85418 91 H 11 S Val( 1S) 0.72989 -0.09198 92 H 11 S Ryd( 2S) 0.00050 0.47459 93 H 11 px Ryd( 2p) 0.00012 2.35324 94 H 11 py Ryd( 2p) 0.00019 2.37451 95 H 11 pz Ryd( 2p) 0.00019 2.37451 96 H 12 S Val( 1S) 0.72989 -0.09198 97 H 12 S Ryd( 2S) 0.00050 0.47459 98 H 12 px Ryd( 2p) 0.00019 2.37451 99 H 12 py Ryd( 2p) 0.00012 2.35324 100 H 12 pz Ryd( 2p) 0.00019 2.37451 101 H 13 S Val( 1S) 0.72989 -0.09198 102 H 13 S Ryd( 2S) 0.00050 0.47459 103 H 13 px Ryd( 2p) 0.00019 2.37451 104 H 13 py Ryd( 2p) 0.00019 2.37451 105 H 13 pz Ryd( 2p) 0.00012 2.35324 106 C 14 S Cor( 1S) 1.99947 -10.29170 107 C 14 S Val( 2S) 1.11519 -0.47643 108 C 14 S Ryd( 3S) 0.00132 1.10828 109 C 14 S Ryd( 4S) 0.00001 4.13173 110 C 14 px Val( 2p) 1.11812 -0.28839 111 C 14 px Ryd( 3p) 0.00313 0.48242 112 C 14 py Val( 2p) 1.11812 -0.28839 113 C 14 py Ryd( 3p) 0.00313 0.48242 114 C 14 pz Val( 2p) 1.11812 -0.28839 115 C 14 pz Ryd( 3p) 0.00313 0.48242 116 C 14 dxy Ryd( 3d) 0.00114 2.26496 117 C 14 dxz Ryd( 3d) 0.00114 2.26496 118 C 14 dyz Ryd( 3d) 0.00114 2.26496 119 C 14 dx2y2 Ryd( 3d) 0.00017 1.85418 120 C 14 dz2 Ryd( 3d) 0.00017 1.85418 121 H 15 S Val( 1S) 0.72989 -0.09198 122 H 15 S Ryd( 2S) 0.00050 0.47459 123 H 15 px Ryd( 2p) 0.00012 2.35324 124 H 15 py Ryd( 2p) 0.00019 2.37451 125 H 15 pz Ryd( 2p) 0.00019 2.37451 126 H 16 S Val( 1S) 0.72989 -0.09198 127 H 16 S Ryd( 2S) 0.00050 0.47459 128 H 16 px Ryd( 2p) 0.00019 2.37451 129 H 16 py Ryd( 2p) 0.00012 2.35324 130 H 16 pz Ryd( 2p) 0.00019 2.37451 131 H 17 S Val( 1S) 0.72989 -0.09198 132 H 17 S Ryd( 2S) 0.00050 0.47459 133 H 17 px Ryd( 2p) 0.00019 2.37451 134 H 17 py Ryd( 2p) 0.00019 2.37451 135 H 17 pz Ryd( 2p) 0.00012 2.35324 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.29516 1.99950 5.28976 0.00591 7.29516 C 2 -0.48352 1.99947 4.46956 0.01450 6.48352 H 3 0.26910 0.00000 0.72989 0.00100 0.73090 H 4 0.26910 0.00000 0.72989 0.00100 0.73090 H 5 0.26910 0.00000 0.72989 0.00100 0.73090 C 6 -0.48352 1.99947 4.46956 0.01450 6.48352 H 7 0.26910 0.00000 0.72989 0.00100 0.73090 H 8 0.26910 0.00000 0.72989 0.00100 0.73090 H 9 0.26910 0.00000 0.72989 0.00100 0.73090 C 10 -0.48352 1.99947 4.46956 0.01450 6.48352 H 11 0.26910 0.00000 0.72989 0.00100 0.73090 H 12 0.26910 0.00000 0.72989 0.00100 0.73090 H 13 0.26910 0.00000 0.72989 0.00100 0.73090 C 14 -0.48352 1.99947 4.46956 0.01450 6.48352 H 15 0.26910 0.00000 0.72989 0.00100 0.73090 H 16 0.26910 0.00000 0.72989 0.00100 0.73090 H 17 0.26910 0.00000 0.72989 0.00100 0.73090 ======================================================================= * Total * 1.00000 9.99736 31.92671 0.07593 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92671 ( 99.7710% of 32) Natural Minimal Basis 41.92407 ( 99.8192% of 42) Natural Rydberg Basis 0.07593 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.25)2p( 4.04) C 2 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 3 1S( 0.73) H 4 1S( 0.73) H 5 1S( 0.73) C 6 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.73) C 10 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 11 1S( 0.73) H 12 1S( 0.73) H 13 1S( 0.73) C 14 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 15 1S( 0.73) H 16 1S( 0.73) H 17 1S( 0.73) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82957 0.17043 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83223 ( 99.476% of 32) ================== ============================ Total Lewis 41.82957 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12721 ( 0.303% of 42) Rydberg non-Lewis 0.04322 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17043 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98451) BD ( 1) N 1 - C 2 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 2 s( 20.78%)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 2. (1.98451) BD ( 1) N 1 - C 6 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 6 s( 20.78%)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 3. (1.98451) BD ( 1) N 1 - C 10 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 10 s( 20.78%)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 4. (1.98451) BD ( 1) N 1 - C 14 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 14 s( 20.78%)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 5. (1.99118) BD ( 1) C 2 - H 3 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 6. (1.99118) BD ( 1) C 2 - H 4 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 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 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 7. (1.99118) BD ( 1) C 2 - H 5 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 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 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 8. (1.99118) BD ( 1) C 6 - H 7 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 9. (1.99118) BD ( 1) C 6 - H 8 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 10. (1.99118) BD ( 1) C 6 - H 9 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 11. (1.99118) BD ( 1) C 10 - H 11 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 12. (1.99118) BD ( 1) C 10 - H 12 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 13. (1.99118) BD ( 1) C 10 - H 13 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 14. (1.99118) BD ( 1) C 14 - H 15 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -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. (1.99118) BD ( 1) C 14 - H 16 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 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. (1.99118) BD ( 1) C 14 - H 17 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 17. (1.99950) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99946) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00070) RY*( 1) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 23. (0.00070) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 24. (0.00062) RY*( 3) N 1 s(100.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (0.00058) RY*( 4) N 1 s( 0.00%)p 1.00( 5.66%)d16.66( 94.34%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9713 0.0000 0.0000 26. (0.00058) RY*( 5) N 1 s( 0.00%)p 1.00( 5.66%)d16.66( 94.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2371 0.9713 0.0000 0.0000 0.0000 0.0000 27. (0.00058) RY*( 6) N 1 s( 0.00%)p 1.00( 5.66%)d16.66( 94.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2371 0.0000 0.0000 0.0000 0.9713 0.0000 0.0000 0.0000 28. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 94.38%)d 0.06( 5.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9715 0.2371 0.0000 0.0000 0.0000 0.0000 29. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 94.38%)d 0.06( 5.62%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2371 0.0000 0.0000 30. (0.00022) RY*( 9) N 1 s( 0.00%)p 1.00( 94.38%)d 0.06( 5.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9715 0.0000 0.0000 0.0000 0.2371 0.0000 0.0000 0.0000 31. (0.00000) RY*(10) N 1 s(100.00%) 32. (0.00304) RY*( 1) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1956 -0.0030 33. (0.00304) RY*( 2) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0978 -0.0030 -0.1956 34. (0.00145) RY*( 3) C 2 s( 61.17%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 35. (0.00027) RY*( 4) C 2 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0941 0.0941 0.0941 0.0000 0.0000 36. (0.00001) RY*( 5) C 2 s( 1.86%)p 2.34( 4.35%)d50.42( 93.79%) 37. (0.00001) RY*( 6) C 2 s( 1.85%)p 2.36( 4.38%)d50.67( 93.77%) 38. (0.00001) RY*( 7) C 2 s( 1.93%)p 2.23( 4.30%)d48.52( 93.77%) 39. (0.00001) RY*( 8) C 2 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 40. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 41. (0.00000) RY*(10) C 2 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 42. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0201 0.0294 43. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 46. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0294 -0.0201 47. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 50. (0.00050) RY*( 1) H 5 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0201 0.0294 0.0294 51. (0.00006) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 52. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 5 s( 0.26%)p99.99( 99.74%) 54. (0.00304) RY*( 1) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1956 0.0030 55. (0.00304) RY*( 2) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0978 -0.0030 -0.1956 56. (0.00145) RY*( 3) C 6 s( 61.17%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 57. (0.00027) RY*( 4) C 6 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0941 -0.0941 -0.0941 0.0000 0.0000 58. (0.00001) RY*( 5) C 6 s( 1.86%)p 2.34( 4.35%)d50.42( 93.79%) 59. (0.00001) RY*( 6) C 6 s( 1.85%)p 2.36( 4.38%)d50.67( 93.77%) 60. (0.00001) RY*( 7) C 6 s( 1.93%)p 2.23( 4.30%)d48.52( 93.77%) 61. (0.00001) RY*( 8) C 6 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 62. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 63. (0.00000) RY*(10) C 6 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 64. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0201 0.0294 65. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 68. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 -0.0201 69. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 72. (0.00050) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0201 -0.0294 0.0294 73. (0.00006) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 76. (0.00304) RY*( 1) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1956 -0.0030 77. (0.00304) RY*( 2) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0978 0.0030 0.1956 78. (0.00145) RY*( 3) C 10 s( 61.17%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 79. (0.00027) RY*( 4) C 10 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0941 0.0941 -0.0941 0.0000 0.0000 80. (0.00001) RY*( 5) C 10 s( 1.86%)p 2.34( 4.35%)d50.42( 93.79%) 81. (0.00001) RY*( 6) C 10 s( 1.85%)p 2.36( 4.38%)d50.67( 93.77%) 82. (0.00001) RY*( 7) C 10 s( 1.93%)p 2.23( 4.30%)d48.52( 93.77%) 83. (0.00001) RY*( 8) C 10 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 84. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 85. (0.00000) RY*(10) C 10 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 86. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0201 0.0294 -0.0294 87. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 90. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0201 -0.0294 91. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 94. (0.00050) RY*( 1) H 13 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 0.0201 95. (0.00006) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 96. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 13 s( 0.26%)p99.99( 99.74%) 98. (0.00304) RY*( 1) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1956 0.0030 99. (0.00304) RY*( 2) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0978 0.0030 0.1956 100. (0.00145) RY*( 3) C 14 s( 61.17%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 101. (0.00027) RY*( 4) C 14 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0941 -0.0941 0.0941 0.0000 0.0000 102. (0.00001) RY*( 5) C 14 s( 1.86%)p 2.34( 4.35%)d50.42( 93.79%) 103. (0.00001) RY*( 6) C 14 s( 1.85%)p 2.36( 4.38%)d50.67( 93.77%) 104. (0.00001) RY*( 7) C 14 s( 1.93%)p 2.23( 4.30%)d48.52( 93.77%) 105. (0.00001) RY*( 8) C 14 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 106. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 107. (0.00000) RY*(10) C 14 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 108. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0201 -0.0294 -0.0294 109. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 112. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0201 -0.0294 113. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 116. (0.00050) RY*( 1) H 17 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0201 117. (0.00006) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 17 s( 0.26%)p99.99( 99.74%) 120. (0.01804) BD*( 1) N 1 - C 2 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 2 s( 20.78%)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 121. (0.01804) BD*( 1) N 1 - C 6 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 6 s( 20.78%)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 122. (0.01804) BD*( 1) N 1 - C 10 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 10 s( 20.78%)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 123. (0.01804) BD*( 1) N 1 - C 14 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 14 s( 20.78%)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 124. (0.00459) BD*( 1) C 2 - H 3 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 125. (0.00459) BD*( 1) C 2 - H 4 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -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 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 126. (0.00459) BD*( 1) C 2 - H 5 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -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 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 127. (0.00459) BD*( 1) C 6 - H 7 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 128. (0.00459) BD*( 1) C 6 - H 8 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 129. (0.00459) BD*( 1) C 6 - H 9 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 130. (0.00459) BD*( 1) C 10 - H 11 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 131. (0.00459) BD*( 1) C 10 - H 12 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 132. (0.00459) BD*( 1) C 10 - H 13 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 133. (0.00459) BD*( 1) C 14 - H 15 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 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. (0.00459) BD*( 1) C 14 - H 16 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -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. (0.00459) BD*( 1) C 14 - H 17 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 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: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 55. RY*( 2) C 6 1.28 1.60 0.040 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 10 0.94 1.60 0.035 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 14 0.98 1.60 0.035 1. BD ( 1) N 1 - C 2 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /128. BD*( 1) C 6 - H 8 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /131. BD*( 1) C 10 - H 12 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /133. BD*( 1) C 14 - H 15 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 / 33. RY*( 2) C 2 1.28 1.60 0.040 2. BD ( 1) N 1 - C 6 / 76. RY*( 1) C 10 0.98 1.60 0.035 2. BD ( 1) N 1 - C 6 / 98. RY*( 1) C 14 0.94 1.60 0.035 2. BD ( 1) N 1 - C 6 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /125. BD*( 1) C 2 - H 4 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /130. BD*( 1) C 10 - H 11 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /134. BD*( 1) C 14 - H 16 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 / 32. RY*( 1) C 2 0.94 1.60 0.035 3. BD ( 1) N 1 - C 10 / 54. RY*( 1) C 6 0.98 1.60 0.035 3. BD ( 1) N 1 - C 10 / 99. RY*( 2) C 14 1.28 1.60 0.040 3. BD ( 1) N 1 - C 10 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /124. BD*( 1) C 2 - H 3 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /129. BD*( 1) C 6 - H 9 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /135. BD*( 1) C 14 - H 17 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 / 32. RY*( 1) C 2 0.98 1.60 0.035 4. BD ( 1) N 1 - C 14 / 54. RY*( 1) C 6 0.94 1.60 0.035 4. BD ( 1) N 1 - C 14 / 77. RY*( 2) C 10 1.28 1.60 0.040 4. BD ( 1) N 1 - C 14 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /126. BD*( 1) C 2 - H 5 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /127. BD*( 1) C 6 - H 7 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 1.08 1.18 0.032 5. BD ( 1) C 2 - H 3 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 6. BD ( 1) C 2 - H 4 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 7. BD ( 1) C 2 - H 5 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 8. BD ( 1) C 6 - H 7 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 9. BD ( 1) C 6 - H 8 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 10. BD ( 1) C 6 - H 9 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 11. BD ( 1) C 10 - H 11 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 12. BD ( 1) C 10 - H 12 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 13. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 14. BD ( 1) C 14 - H 15 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 15. BD ( 1) C 14 - H 16 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 16. BD ( 1) C 14 - H 17 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 17. CR ( 1) N 1 / 34. RY*( 3) C 2 0.77 15.39 0.097 17. CR ( 1) N 1 / 56. RY*( 3) C 6 0.77 15.39 0.097 17. CR ( 1) N 1 / 78. RY*( 3) C 10 0.77 15.39 0.097 17. CR ( 1) N 1 /100. RY*( 3) C 14 0.77 15.39 0.097 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.53 10.76 0.067 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.53 10.76 0.067 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.53 10.76 0.067 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.53 10.76 0.067 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.53 10.76 0.067 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.53 10.76 0.067 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.53 10.76 0.067 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.53 10.76 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 1.98451 -0.90697 55(v),128(v),131(v),133(v) 98(v),76(v),121(g),122(g) 123(g) 2. BD ( 1) N 1 - C 6 1.98451 -0.90697 33(v),125(v),130(v),134(v) 76(v),98(v),120(g),122(g) 123(g) 3. BD ( 1) N 1 - C 10 1.98451 -0.90697 99(v),124(v),129(v),135(v) 54(v),32(v),120(g),121(g) 123(g) 4. BD ( 1) N 1 - C 14 1.98451 -0.90697 77(v),126(v),127(v),132(v) 32(v),54(v),120(g),121(g) 122(g) 5. BD ( 1) C 2 - H 3 1.99118 -0.71138 122(v) 6. BD ( 1) C 2 - H 4 1.99118 -0.71138 121(v) 7. BD ( 1) C 2 - H 5 1.99118 -0.71138 123(v) 8. BD ( 1) C 6 - H 7 1.99118 -0.71138 123(v) 9. BD ( 1) C 6 - H 8 1.99118 -0.71138 120(v) 10. BD ( 1) C 6 - H 9 1.99118 -0.71138 122(v) 11. BD ( 1) C 10 - H 11 1.99118 -0.71138 121(v) 12. BD ( 1) C 10 - H 12 1.99118 -0.71138 120(v) 13. BD ( 1) C 10 - H 13 1.99118 -0.71138 123(v) 14. BD ( 1) C 14 - H 15 1.99118 -0.71138 120(v) 15. BD ( 1) C 14 - H 16 1.99118 -0.71138 121(v) 16. BD ( 1) C 14 - H 17 1.99118 -0.71138 122(v) 17. CR ( 1) N 1 1.99950 -14.47986 34(v),56(v),78(v),100(v) 18. CR ( 1) C 2 1.99946 -10.29155 42(v),46(v),50(v) 19. CR ( 1) C 6 1.99946 -10.29155 64(v),68(v),72(v) 20. CR ( 1) C 10 1.99946 -10.29155 86(v),90(v),94(v) 21. CR ( 1) C 14 1.99946 -10.29155 108(v),112(v),116(v) 22. RY*( 1) N 1 0.00070 1.71281 23. RY*( 2) N 1 0.00070 1.71281 24. RY*( 3) N 1 0.00062 1.57230 25. RY*( 4) N 1 0.00058 2.12510 26. RY*( 5) N 1 0.00058 2.12510 27. RY*( 6) N 1 0.00058 2.12510 28. RY*( 7) N 1 0.00022 0.78914 29. RY*( 8) N 1 0.00022 0.78914 30. RY*( 9) N 1 0.00022 0.78914 31. RY*( 10) N 1 0.00000 3.84439 32. RY*( 1) C 2 0.00304 0.69110 33. RY*( 2) C 2 0.00304 0.69110 34. RY*( 3) C 2 0.00145 0.91431 35. RY*( 4) C 2 0.00027 0.83225 36. RY*( 5) C 2 0.00001 2.16111 37. RY*( 6) C 2 0.00001 2.16101 38. RY*( 7) C 2 0.00001 2.15973 39. RY*( 8) C 2 0.00001 1.83147 40. RY*( 9) C 2 0.00001 1.83145 41. RY*( 10) C 2 0.00000 3.88505 42. RY*( 1) H 3 0.00050 0.46988 43. RY*( 2) H 3 0.00006 2.17024 44. RY*( 3) H 3 0.00005 2.15974 45. RY*( 4) H 3 0.00000 2.77196 46. RY*( 1) H 4 0.00050 0.46988 47. RY*( 2) H 4 0.00006 2.17024 48. RY*( 3) H 4 0.00005 2.15974 49. RY*( 4) H 4 0.00000 2.77196 50. RY*( 1) H 5 0.00050 0.46988 51. RY*( 2) H 5 0.00006 2.17024 52. RY*( 3) H 5 0.00005 2.15974 53. RY*( 4) H 5 0.00000 2.77196 54. RY*( 1) C 6 0.00304 0.69110 55. RY*( 2) C 6 0.00304 0.69110 56. RY*( 3) C 6 0.00145 0.91431 57. RY*( 4) C 6 0.00027 0.83225 58. RY*( 5) C 6 0.00001 2.16111 59. RY*( 6) C 6 0.00001 2.16101 60. RY*( 7) C 6 0.00001 2.15973 61. RY*( 8) C 6 0.00001 1.83147 62. RY*( 9) C 6 0.00001 1.83145 63. RY*( 10) C 6 0.00000 3.88505 64. RY*( 1) H 7 0.00050 0.46988 65. RY*( 2) H 7 0.00006 2.17024 66. RY*( 3) H 7 0.00005 2.15974 67. RY*( 4) H 7 0.00000 2.77196 68. RY*( 1) H 8 0.00050 0.46988 69. RY*( 2) H 8 0.00006 2.17024 70. RY*( 3) H 8 0.00005 2.15974 71. RY*( 4) H 8 0.00000 2.77196 72. RY*( 1) H 9 0.00050 0.46988 73. RY*( 2) H 9 0.00006 2.17024 74. RY*( 3) H 9 0.00005 2.15974 75. RY*( 4) H 9 0.00000 2.77196 76. RY*( 1) C 10 0.00304 0.69110 77. RY*( 2) C 10 0.00304 0.69110 78. RY*( 3) C 10 0.00145 0.91431 79. RY*( 4) C 10 0.00027 0.83225 80. RY*( 5) C 10 0.00001 2.16111 81. RY*( 6) C 10 0.00001 2.16101 82. RY*( 7) C 10 0.00001 2.15973 83. RY*( 8) C 10 0.00001 1.83147 84. RY*( 9) C 10 0.00001 1.83145 85. RY*( 10) C 10 0.00000 3.88505 86. RY*( 1) H 11 0.00050 0.46988 87. RY*( 2) H 11 0.00006 2.17024 88. RY*( 3) H 11 0.00005 2.15974 89. RY*( 4) H 11 0.00000 2.77196 90. RY*( 1) H 12 0.00050 0.46988 91. RY*( 2) H 12 0.00006 2.17024 92. RY*( 3) H 12 0.00005 2.15974 93. RY*( 4) H 12 0.00000 2.77196 94. RY*( 1) H 13 0.00050 0.46988 95. RY*( 2) H 13 0.00006 2.17024 96. RY*( 3) H 13 0.00005 2.15974 97. RY*( 4) H 13 0.00000 2.77196 98. RY*( 1) C 14 0.00304 0.69110 99. RY*( 2) C 14 0.00304 0.69110 100. RY*( 3) C 14 0.00145 0.91431 101. RY*( 4) C 14 0.00027 0.83225 102. RY*( 5) C 14 0.00001 2.16111 103. RY*( 6) C 14 0.00001 2.16101 104. RY*( 7) C 14 0.00001 2.15973 105. RY*( 8) C 14 0.00001 1.83147 106. RY*( 9) C 14 0.00001 1.83145 107. RY*( 10) C 14 0.00000 3.88505 108. RY*( 1) H 15 0.00050 0.46988 109. RY*( 2) H 15 0.00006 2.17024 110. RY*( 3) H 15 0.00005 2.15974 111. RY*( 4) H 15 0.00000 2.77196 112. RY*( 1) H 16 0.00050 0.46988 113. RY*( 2) H 16 0.00006 2.17024 114. RY*( 3) H 16 0.00005 2.15974 115. RY*( 4) H 16 0.00000 2.77196 116. RY*( 1) H 17 0.00050 0.46988 117. RY*( 2) H 17 0.00006 2.17024 118. RY*( 3) H 17 0.00005 2.15974 119. RY*( 4) H 17 0.00000 2.77196 120. BD*( 1) N 1 - C 2 0.01804 0.06161 121. BD*( 1) N 1 - C 6 0.01804 0.06161 122. BD*( 1) N 1 - C 10 0.01804 0.06161 123. BD*( 1) N 1 - C 14 0.01804 0.06161 124. BD*( 1) C 2 - H 3 0.00459 0.27768 125. BD*( 1) C 2 - H 4 0.00459 0.27768 126. BD*( 1) C 2 - H 5 0.00459 0.27768 127. BD*( 1) C 6 - H 7 0.00459 0.27768 128. BD*( 1) C 6 - H 8 0.00459 0.27768 129. BD*( 1) C 6 - H 9 0.00459 0.27768 130. BD*( 1) C 10 - H 11 0.00459 0.27768 131. BD*( 1) C 10 - H 12 0.00459 0.27768 132. BD*( 1) C 10 - H 13 0.00459 0.27768 133. BD*( 1) C 14 - H 15 0.00459 0.27768 134. BD*( 1) C 14 - H 16 0.00459 0.27768 135. BD*( 1) C 14 - H 17 0.00459 0.27768 ------------------------------- Total Lewis 41.82957 ( 99.5942%) Valence non-Lewis 0.12721 ( 0.3029%) Rydberg non-Lewis 0.04322 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0006 -0.0004 35.2376 35.2376 35.2376 Low frequencies --- 218.5723 317.3185 317.3185 Diagonal vibrational polarizability: 1.3861839 1.3861839 1.3861839 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 -- 218.5723 317.2339 317.2339 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0284 0.0613 0.0613 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.00 -0.02 -0.02 0.02 0.00 3 1 0.20 0.00 -0.20 -0.18 0.00 0.18 -0.22 0.03 0.21 4 1 -0.20 0.20 0.00 0.21 -0.21 -0.03 0.18 -0.18 0.00 5 1 0.00 -0.20 0.20 0.03 0.21 -0.21 -0.03 0.22 -0.21 6 6 0.00 0.00 0.00 0.02 0.00 0.02 0.02 -0.02 0.00 7 1 -0.20 0.00 -0.20 -0.18 0.00 -0.18 0.21 -0.03 0.21 8 1 0.20 -0.20 0.00 0.22 -0.21 0.03 -0.18 0.18 0.00 9 1 0.00 0.20 0.20 0.03 0.21 0.22 0.03 -0.21 -0.21 10 6 0.00 0.00 0.00 -0.02 0.00 0.02 -0.02 -0.02 0.00 11 1 0.00 -0.20 -0.20 -0.03 0.21 0.22 -0.03 -0.22 -0.21 12 1 -0.20 0.00 0.20 0.18 0.00 -0.18 -0.22 -0.03 0.21 13 1 0.20 0.20 0.00 -0.22 -0.21 0.03 0.18 0.18 0.00 14 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.02 0.02 0.00 15 1 0.00 0.20 -0.20 -0.03 0.21 -0.21 0.03 0.22 -0.21 16 1 0.20 0.00 0.20 0.18 0.00 0.18 0.21 0.03 0.21 17 1 -0.20 -0.20 0.00 -0.21 -0.21 -0.03 -0.18 -0.18 0.00 4 5 6 T1 E E Frequencies -- 317.2339 363.5493 363.5493 Red. masses -- 1.0333 2.3583 2.3583 Frc consts -- 0.0613 0.1836 0.1836 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 -0.02 -0.09 -0.05 0.14 -0.11 0.14 -0.03 3 1 0.21 0.03 -0.21 -0.16 -0.10 0.16 -0.05 0.28 0.06 4 1 -0.21 0.21 -0.03 -0.03 0.04 0.29 -0.17 0.17 -0.06 5 1 0.00 -0.18 0.18 -0.19 -0.13 0.12 -0.22 0.11 -0.12 6 6 0.00 0.02 0.02 0.09 0.05 0.14 0.11 -0.14 -0.03 7 1 0.21 0.03 0.22 0.16 0.10 0.16 0.05 -0.28 0.06 8 1 -0.21 0.22 0.03 0.03 -0.04 0.29 0.17 -0.17 -0.06 9 1 0.00 -0.18 -0.18 0.19 0.13 0.12 0.22 -0.11 -0.12 10 6 0.00 -0.02 -0.02 0.09 -0.05 -0.14 0.11 0.14 0.03 11 1 0.00 0.18 0.18 0.19 -0.13 -0.12 0.22 0.11 0.12 12 1 0.21 -0.03 -0.21 0.16 -0.10 -0.16 0.05 0.28 -0.06 13 1 -0.21 -0.21 -0.03 0.03 0.04 -0.29 0.17 0.17 0.06 14 6 0.00 -0.02 0.02 -0.09 0.05 -0.14 -0.11 -0.14 0.03 15 1 0.00 0.18 -0.18 -0.19 0.13 -0.12 -0.22 -0.11 0.12 16 1 0.21 -0.03 0.22 -0.16 0.10 -0.16 -0.05 -0.28 -0.06 17 1 -0.21 -0.22 0.03 -0.03 -0.04 -0.29 -0.17 -0.17 0.06 7 8 9 T2 T2 T2 Frequencies -- 457.8551 457.8551 457.8551 Red. masses -- 2.3740 2.3740 2.3740 Frc consts -- 0.2932 0.2932 0.2932 IR Inten -- 0.2629 0.2629 0.2629 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.01 0.15 -0.03 0.15 0.01 0.14 0.03 0.02 2 6 0.10 0.09 -0.04 0.12 -0.04 0.09 0.02 0.12 0.12 3 1 0.21 0.18 -0.06 0.02 -0.25 -0.03 0.01 0.19 0.20 4 1 0.00 -0.02 -0.26 0.21 -0.07 0.15 0.01 0.20 0.19 5 1 0.22 0.21 -0.04 0.25 -0.02 0.20 -0.15 0.04 0.04 6 6 -0.11 -0.12 0.00 0.11 -0.04 -0.09 -0.02 0.09 -0.13 7 1 -0.20 -0.21 0.00 0.00 -0.26 0.03 -0.06 0.12 -0.21 8 1 -0.02 -0.04 -0.18 0.21 -0.07 -0.17 0.01 0.20 -0.27 9 1 -0.18 -0.21 -0.01 0.23 -0.04 -0.21 -0.21 -0.03 -0.05 10 6 0.12 -0.09 -0.03 -0.10 0.00 -0.13 -0.02 -0.13 0.08 11 1 0.24 -0.21 -0.01 -0.15 -0.03 -0.21 -0.22 -0.05 -0.04 12 1 0.21 -0.15 -0.06 0.01 -0.19 -0.05 0.01 -0.27 0.20 13 1 0.03 0.03 -0.24 -0.20 0.01 -0.24 -0.06 -0.21 0.12 14 6 -0.10 0.13 -0.01 -0.11 0.01 0.13 -0.06 -0.09 -0.09 15 1 -0.15 0.21 -0.04 -0.16 -0.02 0.21 -0.28 0.02 0.03 16 1 -0.20 0.24 0.00 -0.01 -0.17 0.05 -0.06 -0.20 -0.21 17 1 0.01 0.04 -0.20 -0.20 0.01 0.22 -0.07 -0.21 -0.19 10 11 12 A1 T2 T2 Frequencies -- 736.0608 943.4601 943.4601 Red. masses -- 4.0375 2.6872 2.6872 Frc consts -- 1.2888 1.4093 1.4093 IR Inten -- 0.0000 21.4223 21.4223 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.09 0.21 0.07 -0.16 0.01 0.18 2 6 -0.15 -0.15 -0.15 -0.13 -0.10 -0.14 -0.05 -0.01 0.03 3 1 -0.15 -0.13 -0.15 -0.19 -0.20 -0.18 0.08 0.00 -0.09 4 1 -0.15 -0.15 -0.13 0.00 -0.06 0.03 -0.14 -0.23 -0.26 5 1 -0.13 -0.15 -0.15 0.00 -0.09 -0.01 0.25 0.22 0.13 6 6 0.15 0.15 -0.15 -0.08 -0.04 0.12 0.10 0.14 -0.09 7 1 0.15 0.13 -0.15 -0.24 -0.24 0.16 -0.05 -0.13 0.04 8 1 0.15 0.15 -0.13 0.13 0.07 -0.19 0.20 0.11 -0.16 9 1 0.13 0.15 -0.15 -0.05 -0.14 -0.01 0.12 0.08 -0.18 10 6 0.15 -0.15 0.15 0.05 0.03 0.04 -0.05 0.01 0.04 11 1 0.13 -0.15 0.15 -0.15 0.03 -0.17 0.25 -0.22 0.12 12 1 0.15 -0.13 0.15 0.21 -0.30 0.22 0.10 -0.02 -0.08 13 1 0.15 -0.15 0.13 -0.15 0.00 -0.12 -0.15 0.23 -0.27 14 6 -0.15 0.15 0.15 0.10 -0.03 -0.06 0.11 -0.14 -0.10 15 1 -0.13 0.15 0.15 -0.20 0.08 0.15 0.12 -0.08 -0.17 16 1 -0.15 0.13 0.15 0.16 -0.26 -0.24 -0.04 0.11 0.03 17 1 -0.15 0.15 0.13 -0.03 -0.12 -0.03 0.19 -0.11 -0.15 13 14 15 T2 T1 T1 Frequencies -- 943.4601 1080.5689 1080.5689 Red. masses -- 2.6872 1.1940 1.1940 Frc consts -- 1.4093 0.8214 0.8214 IR Inten -- 21.4223 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.16 -0.11 0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.11 -0.04 0.00 -0.05 0.05 0.05 -0.05 0.00 3 1 0.13 0.24 0.14 0.22 0.23 0.11 0.11 0.23 0.22 4 1 -0.20 -0.06 -0.15 -0.22 -0.11 -0.23 -0.11 0.11 0.00 5 1 -0.17 -0.08 -0.21 0.00 0.11 -0.11 -0.23 -0.11 -0.22 6 6 0.08 0.01 0.00 0.00 -0.05 -0.05 -0.05 0.05 0.00 7 1 0.03 0.13 -0.18 0.22 0.23 -0.11 -0.11 -0.23 0.22 8 1 0.07 0.21 -0.19 -0.22 -0.11 0.23 0.11 -0.11 0.00 9 1 -0.28 -0.19 0.17 0.00 0.11 0.11 0.23 0.11 -0.22 10 6 -0.13 0.14 -0.14 0.00 0.05 0.05 0.05 0.05 0.00 11 1 -0.09 0.11 -0.13 0.00 -0.11 -0.11 -0.23 0.11 -0.22 12 1 -0.07 0.02 -0.06 0.22 -0.23 0.11 0.11 -0.23 0.22 13 1 -0.12 0.09 -0.07 -0.22 0.11 -0.23 -0.11 -0.11 0.00 14 6 -0.01 0.02 0.09 0.00 0.05 -0.05 -0.05 -0.05 0.00 15 1 -0.20 0.22 0.09 0.00 -0.11 0.11 0.23 -0.11 -0.22 16 1 -0.18 0.12 0.02 0.22 -0.23 -0.11 -0.11 0.23 0.22 17 1 0.15 -0.18 -0.26 -0.22 0.11 0.23 0.11 0.11 0.00 16 17 18 T1 E E Frequencies -- 1080.5689 1187.9715 1187.9715 Red. masses -- 1.1940 1.3018 1.3018 Frc consts -- 0.8214 1.0824 1.0824 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 0.00 -0.05 -0.04 0.07 -0.02 -0.05 -0.01 0.06 3 1 -0.11 0.00 0.11 -0.17 -0.24 -0.21 0.15 0.05 -0.07 4 1 0.11 0.22 0.23 0.17 -0.05 0.08 -0.15 -0.22 -0.23 5 1 -0.23 -0.22 -0.11 0.16 0.05 0.21 0.18 0.22 0.07 6 6 0.05 0.00 0.05 0.04 -0.07 -0.02 0.05 0.01 0.06 7 1 -0.11 0.00 -0.11 0.17 0.24 -0.21 -0.15 -0.05 -0.07 8 1 0.11 0.22 -0.23 -0.17 0.05 0.08 0.15 0.22 -0.23 9 1 -0.23 -0.22 0.11 -0.16 -0.05 0.21 -0.18 -0.22 0.07 10 6 -0.05 0.00 0.05 0.04 0.07 0.02 0.05 -0.01 -0.06 11 1 0.23 -0.22 0.11 -0.16 0.05 -0.21 -0.18 0.22 -0.07 12 1 0.11 0.00 -0.11 0.17 -0.24 0.21 -0.15 0.05 0.07 13 1 -0.11 0.22 -0.23 -0.17 -0.05 -0.08 0.15 -0.22 0.23 14 6 -0.05 0.00 -0.05 -0.04 -0.07 0.02 -0.05 0.01 -0.06 15 1 0.23 -0.22 -0.11 0.16 -0.05 -0.21 0.18 -0.22 -0.07 16 1 0.11 0.00 0.11 -0.17 0.24 0.21 0.15 -0.05 0.07 17 1 -0.11 0.22 0.23 0.17 0.05 -0.08 -0.15 0.22 0.23 19 20 21 T2 T2 T2 Frequencies -- 1305.8672 1305.8672 1305.8672 Red. masses -- 2.0704 2.0704 2.0704 Frc consts -- 2.0802 2.0802 2.0802 IR Inten -- 1.0724 1.0724 1.0724 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.17 -0.14 0.15 -0.09 -0.14 0.16 0.11 0.11 2 6 0.01 -0.08 0.07 -0.08 0.04 0.06 -0.06 -0.03 -0.03 3 1 0.27 0.22 0.12 0.11 -0.10 -0.26 0.02 0.03 -0.05 4 1 -0.29 -0.04 -0.18 0.03 -0.28 -0.16 0.03 -0.04 0.03 5 1 -0.03 0.17 -0.23 0.22 0.23 0.17 0.11 0.05 0.06 6 6 0.03 -0.07 0.05 -0.06 0.06 0.06 -0.07 -0.04 -0.06 7 1 -0.01 0.14 -0.20 -0.16 -0.17 0.18 0.24 0.09 0.11 8 1 -0.07 0.18 -0.10 0.24 -0.07 -0.12 -0.14 -0.22 0.19 9 1 -0.11 -0.10 0.15 0.14 -0.04 -0.25 0.17 0.27 0.01 10 6 -0.01 -0.07 0.05 -0.07 0.04 0.07 -0.07 -0.06 -0.04 11 1 0.07 -0.07 0.11 0.17 -0.28 -0.01 0.16 0.01 0.27 12 1 -0.01 0.13 -0.16 0.25 -0.09 -0.12 -0.14 0.18 -0.21 13 1 0.06 0.14 -0.09 -0.15 0.23 -0.21 0.24 0.11 0.09 14 6 0.01 -0.08 0.07 -0.05 0.02 0.04 -0.08 -0.05 -0.05 15 1 -0.01 0.21 -0.20 0.09 -0.01 -0.07 0.23 -0.20 -0.20 16 1 -0.28 0.21 0.07 -0.02 -0.01 0.04 0.07 0.12 0.28 17 1 0.28 -0.08 -0.20 0.06 0.01 -0.07 0.07 0.28 0.13 22 23 24 T2 T2 T2 Frequencies -- 1456.0404 1456.0404 1456.0404 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4269 1.4269 1.4269 IR Inten -- 5.9188 5.9188 5.9188 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 -0.04 -0.04 0.00 -0.01 0.00 -0.04 0.00 2 6 -0.02 -0.02 -0.01 -0.03 -0.04 -0.04 -0.03 -0.02 -0.03 3 1 0.10 0.17 0.06 0.14 0.30 0.15 0.10 0.22 0.10 4 1 0.07 0.06 0.15 0.13 0.16 0.30 0.13 0.10 0.24 5 1 0.17 0.10 0.07 0.29 0.14 0.13 0.24 0.10 0.13 6 6 0.04 0.04 -0.03 -0.01 -0.02 0.02 -0.03 -0.02 0.03 7 1 -0.15 -0.30 0.13 0.06 0.17 -0.10 0.11 0.23 -0.10 8 1 -0.13 -0.14 0.28 0.07 0.10 -0.17 0.13 0.10 -0.25 9 1 -0.29 -0.15 0.13 0.15 0.06 -0.07 0.25 0.10 -0.13 10 6 -0.02 0.02 -0.01 -0.03 0.04 -0.04 0.03 -0.02 0.03 11 1 0.17 -0.10 0.07 0.29 -0.14 0.13 -0.25 0.10 -0.13 12 1 0.10 -0.16 0.06 0.13 -0.30 0.15 -0.11 0.23 -0.11 13 1 0.07 -0.06 0.15 0.13 -0.15 0.30 -0.13 0.10 -0.25 14 6 0.04 -0.04 -0.03 -0.01 0.02 0.02 0.03 -0.02 -0.03 15 1 -0.30 0.16 0.13 0.15 -0.06 -0.07 -0.24 0.10 0.13 16 1 -0.16 0.30 0.14 0.06 -0.16 -0.10 -0.10 0.23 0.10 17 1 -0.13 0.14 0.29 0.07 -0.10 -0.17 -0.13 0.10 0.24 25 26 27 T1 T1 T1 Frequencies -- 1489.9121 1489.9121 1489.9121 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3649 1.3649 1.3649 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.00 0.00 0.02 -0.02 -0.02 0.00 0.02 3 1 -0.19 -0.14 0.07 -0.07 0.14 0.19 0.25 0.00 -0.25 4 1 -0.25 0.25 0.00 0.07 -0.19 -0.14 0.19 -0.07 0.14 5 1 0.14 0.19 -0.07 0.00 -0.25 0.25 -0.14 0.07 -0.19 6 6 -0.02 0.02 0.00 0.00 0.02 0.02 -0.02 0.00 -0.02 7 1 0.19 0.14 0.07 -0.07 0.14 -0.19 0.25 0.00 0.25 8 1 0.25 -0.25 0.00 0.07 -0.19 0.14 0.19 -0.07 -0.14 9 1 -0.14 -0.19 -0.07 0.00 -0.25 -0.25 -0.14 0.07 0.19 10 6 0.02 0.02 0.00 0.00 -0.02 -0.02 0.02 0.00 -0.02 11 1 0.14 -0.19 -0.07 0.00 0.25 0.25 0.14 0.07 0.19 12 1 -0.19 0.14 0.07 -0.07 -0.14 0.19 -0.25 0.00 0.25 13 1 -0.25 -0.25 0.00 0.07 0.19 -0.14 -0.19 -0.07 -0.14 14 6 -0.02 -0.02 0.00 0.00 -0.02 0.02 0.02 0.00 0.02 15 1 -0.14 0.19 -0.07 0.00 0.25 -0.25 0.14 0.07 -0.19 16 1 0.19 -0.14 0.07 -0.07 -0.14 -0.19 -0.25 0.00 -0.25 17 1 0.25 0.25 0.00 0.07 0.19 0.14 -0.19 -0.07 0.14 28 29 30 E E A1 Frequencies -- 1504.2487 1504.2487 1509.5727 Red. masses -- 1.0342 1.0342 1.1746 Frc consts -- 1.3788 1.3788 1.5771 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 0.02 -0.01 0.02 -0.01 0.04 0.04 0.04 3 1 0.23 -0.03 -0.26 0.12 0.17 0.03 -0.11 -0.24 -0.11 4 1 0.15 -0.01 0.16 0.21 -0.26 -0.06 -0.11 -0.11 -0.24 5 1 -0.13 0.11 -0.22 -0.11 -0.24 0.14 -0.24 -0.11 -0.11 6 6 0.02 0.00 0.02 0.01 -0.02 -0.01 -0.04 -0.04 0.04 7 1 -0.23 0.03 -0.26 -0.12 -0.17 0.03 0.11 0.24 -0.11 8 1 -0.15 0.01 0.16 -0.21 0.26 -0.06 0.11 0.11 -0.24 9 1 0.13 -0.11 -0.22 0.11 0.24 0.14 0.24 0.11 -0.11 10 6 0.02 0.00 -0.02 0.01 0.02 0.01 -0.04 0.04 -0.04 11 1 0.13 0.11 0.22 0.11 -0.24 -0.14 0.24 -0.11 0.11 12 1 -0.23 -0.03 0.26 -0.12 0.17 -0.03 0.11 -0.24 0.11 13 1 -0.15 -0.01 -0.16 -0.21 -0.26 0.06 0.11 -0.11 0.24 14 6 -0.02 0.00 -0.02 -0.01 -0.02 0.01 0.04 -0.04 -0.04 15 1 -0.13 -0.11 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 1 0.15 0.01 -0.16 0.21 0.26 0.06 -0.11 0.11 0.24 31 32 33 T2 T2 T2 Frequencies -- 1534.7221 1534.7221 1534.7221 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4679 1.4679 1.4679 IR Inten -- 53.1806 53.1806 53.1806 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.01 -0.04 0.03 -0.03 0.03 0.02 0.04 0.02 2 6 0.02 0.00 -0.02 0.01 -0.02 0.01 -0.01 0.00 -0.01 3 1 -0.28 0.02 0.30 -0.13 -0.22 -0.07 0.05 0.07 0.01 4 1 -0.22 0.02 -0.21 -0.21 0.29 0.09 0.08 -0.11 -0.03 5 1 0.18 -0.09 0.26 0.12 0.28 -0.17 -0.05 -0.10 0.05 6 6 0.00 -0.01 0.00 0.02 -0.01 0.01 0.00 0.01 0.02 7 1 -0.04 -0.12 0.07 -0.29 -0.12 -0.19 -0.10 0.16 -0.24 8 1 -0.09 0.15 -0.06 -0.30 0.21 0.10 0.00 -0.19 0.20 9 1 0.04 0.15 0.11 0.22 0.12 -0.09 0.03 -0.25 -0.28 10 6 0.02 0.00 -0.02 0.00 0.01 -0.01 0.01 0.02 0.01 11 1 0.20 0.04 0.23 0.02 0.01 0.02 0.10 -0.31 -0.21 12 1 -0.30 0.01 0.29 -0.03 0.01 0.02 -0.09 0.23 -0.12 13 1 -0.25 -0.07 -0.19 -0.03 0.00 -0.02 -0.19 -0.31 0.13 14 6 0.00 0.02 0.00 0.01 -0.01 0.02 0.02 0.01 0.00 15 1 0.06 -0.20 0.15 0.11 0.17 -0.28 0.19 -0.17 -0.01 16 1 -0.06 0.15 0.09 -0.20 -0.09 -0.28 -0.23 0.14 -0.10 17 1 -0.13 -0.20 -0.08 -0.12 0.08 0.21 -0.26 -0.23 0.04 34 35 36 T2 T2 T2 Frequencies -- 3087.5205 3087.5205 3087.5205 Red. masses -- 1.0301 1.0301 1.0301 Frc consts -- 5.7854 5.7854 5.7854 IR Inten -- 1.0717 1.0717 1.0717 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 3 1 -0.15 0.16 -0.15 -0.17 0.18 -0.17 -0.17 0.18 -0.17 4 1 -0.16 -0.16 0.17 -0.17 -0.17 0.18 -0.16 -0.16 0.17 5 1 0.16 -0.15 -0.15 0.18 -0.17 -0.17 0.17 -0.16 -0.16 6 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 7 1 0.17 -0.18 -0.17 -0.16 0.17 0.16 -0.16 0.17 0.16 8 1 0.17 0.17 0.18 -0.16 -0.16 -0.17 -0.16 -0.16 -0.17 9 1 -0.18 0.17 -0.17 0.17 -0.16 0.16 0.17 -0.16 0.16 10 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 11 1 0.17 0.16 -0.16 0.18 0.17 -0.17 -0.17 -0.16 0.16 12 1 -0.16 -0.17 -0.16 -0.16 -0.17 -0.16 0.17 0.17 0.17 13 1 -0.17 0.17 0.18 -0.16 0.16 0.17 0.16 -0.16 -0.17 14 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 15 1 -0.17 -0.16 -0.16 0.17 0.16 0.16 -0.18 -0.17 -0.17 16 1 0.16 0.17 -0.16 -0.16 -0.17 0.16 0.17 0.18 -0.17 17 1 0.17 -0.17 0.18 -0.16 0.16 -0.17 0.17 -0.17 0.18 37 38 39 A1 T1 T1 Frequencies -- 3094.7076 3189.3920 3189.3920 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8245 6.6451 6.6451 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 -0.03 0.03 0.00 0.00 -0.03 0.03 3 1 -0.16 0.17 -0.16 0.20 -0.21 0.20 -0.20 0.21 -0.20 4 1 -0.16 -0.16 0.17 0.00 0.01 0.00 0.20 0.20 -0.21 5 1 0.17 -0.16 -0.16 0.21 -0.20 -0.20 0.00 0.00 0.01 6 6 -0.01 -0.01 0.01 0.03 -0.03 0.00 0.00 -0.03 -0.03 7 1 0.16 -0.17 -0.16 -0.20 0.21 0.20 -0.20 0.21 0.20 8 1 0.16 0.16 0.17 0.01 0.00 0.00 0.20 0.20 0.21 9 1 -0.17 0.16 -0.16 -0.21 0.20 -0.20 0.00 -0.01 0.00 10 6 -0.01 0.01 -0.01 -0.03 -0.03 0.00 0.00 0.03 0.03 11 1 -0.17 -0.16 0.16 0.21 0.20 -0.20 0.00 0.00 0.01 12 1 0.16 0.17 0.16 0.20 0.21 0.20 -0.20 -0.21 -0.20 13 1 0.16 -0.16 -0.17 0.00 -0.01 0.00 0.20 -0.20 -0.21 14 6 0.01 -0.01 -0.01 0.03 0.03 0.00 0.00 0.03 -0.03 15 1 0.17 0.16 0.16 -0.21 -0.20 -0.20 0.00 0.01 0.00 16 1 -0.16 -0.17 0.16 -0.20 -0.21 0.20 -0.20 -0.21 0.20 17 1 -0.16 0.16 -0.17 0.01 0.00 0.00 0.20 -0.20 0.21 40 41 42 T1 E E Frequencies -- 3189.3920 3190.2261 3190.2261 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6451 6.6560 6.6560 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.00 0.03 0.04 0.00 -0.03 0.02 -0.04 0.02 3 1 -0.01 0.00 0.01 -0.02 0.03 -0.03 -0.23 0.24 -0.23 4 1 0.20 0.20 -0.21 -0.18 -0.19 0.19 0.14 0.13 -0.15 5 1 0.21 -0.20 -0.20 -0.22 0.21 0.21 -0.09 0.08 0.10 6 6 -0.03 0.00 -0.03 -0.04 0.00 -0.03 -0.02 0.04 0.02 7 1 -0.01 0.00 -0.01 0.02 -0.03 -0.03 0.23 -0.24 -0.23 8 1 0.20 0.20 0.21 0.18 0.19 0.19 -0.14 -0.13 -0.15 9 1 0.21 -0.20 0.20 0.22 -0.21 0.21 0.09 -0.08 0.10 10 6 0.03 0.00 -0.03 -0.04 0.00 0.03 -0.02 -0.04 -0.02 11 1 -0.21 -0.20 0.20 0.22 0.21 -0.21 0.09 0.08 -0.10 12 1 0.01 0.00 -0.01 0.02 0.03 0.03 0.23 0.24 0.23 13 1 -0.20 0.20 0.21 0.18 -0.19 -0.19 -0.14 0.13 0.15 14 6 0.03 0.00 0.03 0.04 0.00 0.03 0.02 0.04 -0.02 15 1 -0.21 -0.20 -0.20 -0.22 -0.21 -0.21 -0.09 -0.08 -0.10 16 1 0.01 0.00 0.01 -0.02 -0.03 0.03 -0.23 -0.24 0.23 17 1 -0.20 0.20 -0.21 -0.18 0.19 -0.19 0.14 -0.13 0.15 43 44 45 T2 T2 T2 Frequencies -- 3194.3670 3194.3670 3194.3670 Red. masses -- 1.1087 1.1087 1.1087 Frc consts -- 6.6658 6.6658 6.6658 IR Inten -- 0.7847 0.7847 0.7847 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.02 -0.02 -0.02 -0.02 0.04 -0.02 0.04 -0.02 3 1 -0.12 0.13 -0.13 -0.11 0.11 -0.10 0.23 -0.24 0.23 4 1 -0.10 -0.11 0.11 0.23 0.23 -0.25 -0.12 -0.12 0.13 5 1 -0.23 0.22 0.22 0.14 -0.14 -0.13 0.12 -0.11 -0.12 6 6 0.04 -0.02 0.02 0.02 0.02 0.04 -0.02 0.04 0.02 7 1 -0.11 0.11 0.12 0.13 -0.13 -0.12 0.23 -0.24 -0.23 8 1 -0.13 -0.14 -0.14 -0.22 -0.22 -0.23 -0.12 -0.11 -0.12 9 1 -0.25 0.24 -0.24 -0.11 0.11 -0.10 0.12 -0.11 0.12 10 6 0.04 0.02 -0.02 -0.02 0.02 0.04 0.02 0.04 0.02 11 1 -0.23 -0.22 0.22 0.14 0.14 -0.13 -0.12 -0.12 0.12 12 1 -0.12 -0.13 -0.13 -0.12 -0.12 -0.11 -0.23 -0.24 -0.23 13 1 -0.10 0.11 0.11 0.24 -0.24 -0.25 0.12 -0.11 -0.12 14 6 0.04 0.02 0.02 0.02 -0.02 0.04 0.02 0.04 -0.02 15 1 -0.25 -0.24 -0.23 -0.11 -0.11 -0.10 -0.12 -0.11 -0.12 16 1 -0.11 -0.11 0.11 0.13 0.13 -0.12 -0.23 -0.24 0.23 17 1 -0.13 0.14 -0.14 -0.22 0.22 -0.23 0.12 -0.12 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.82974 390.82974 390.82974 X 0.68191 0.00000 0.73143 Y 0.73143 0.00000 -0.68191 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22162 0.22162 0.22162 Rotational constants (GHZ): 4.61772 4.61772 4.61772 Zero-point vibrational energy 431981.8 (Joules/Mol) 103.24613 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 314.48 456.43 456.43 456.43 523.07 (Kelvin) 523.07 658.75 658.75 658.75 1059.03 1357.43 1357.43 1357.43 1554.70 1554.70 1554.70 1709.22 1709.22 1878.85 1878.85 1878.85 2094.91 2094.91 2094.91 2143.65 2143.65 2143.65 2164.28 2164.28 2171.94 2208.12 2208.12 2208.12 4442.25 4442.25 4442.25 4452.59 4588.82 4588.82 4588.82 4590.02 4590.02 4595.98 4595.98 4595.98 Zero-point correction= 0.164533 (Hartree/Particle) Thermal correction to Energy= 0.171005 Thermal correction to Enthalpy= 0.171949 Thermal correction to Gibbs Free Energy= 0.138174 Sum of electronic and zero-point Energies= -214.016793 Sum of electronic and thermal Energies= -214.010321 Sum of electronic and thermal Enthalpies= -214.009377 Sum of electronic and thermal Free Energies= -214.043153 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.307 24.581 71.086 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.530 18.619 11.607 Vibration 1 0.646 1.813 1.971 Vibration 2 0.704 1.641 1.324 Vibration 3 0.704 1.641 1.324 Vibration 4 0.704 1.641 1.324 Vibration 5 0.737 1.547 1.107 Vibration 6 0.737 1.547 1.107 Vibration 7 0.816 1.344 0.772 Vibration 8 0.816 1.344 0.772 Vibration 9 0.816 1.344 0.772 Q Log10(Q) Ln(Q) Total Bot 0.278349D-63 -63.555410 -146.341740 Total V=0 0.133181D+13 12.124442 27.917559 Vib (Bot) 0.152331D-74 -74.817212 -172.272998 Vib (Bot) 1 0.905521D+00 -0.043102 -0.099245 Vib (Bot) 2 0.593544D+00 -0.226547 -0.521644 Vib (Bot) 3 0.593544D+00 -0.226547 -0.521644 Vib (Bot) 4 0.593544D+00 -0.226547 -0.521644 Vib (Bot) 5 0.502975D+00 -0.298454 -0.687216 Vib (Bot) 6 0.502975D+00 -0.298454 -0.687216 Vib (Bot) 7 0.372147D+00 -0.429285 -0.988466 Vib (Bot) 8 0.372147D+00 -0.429285 -0.988466 Vib (Bot) 9 0.372147D+00 -0.429285 -0.988466 Vib (V=0) 0.728852D+01 0.862639 1.986300 Vib (V=0) 1 0.153439D+01 0.185936 0.428135 Vib (V=0) 2 0.127608D+01 0.105877 0.243790 Vib (V=0) 3 0.127608D+01 0.105877 0.243790 Vib (V=0) 4 0.127608D+01 0.105877 0.243790 Vib (V=0) 5 0.120921D+01 0.082503 0.189970 Vib (V=0) 6 0.120921D+01 0.082503 0.189970 Vib (V=0) 7 0.112329D+01 0.050493 0.116264 Vib (V=0) 8 0.112329D+01 0.050493 0.116264 Vib (V=0) 9 0.112329D+01 0.050493 0.116264 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728864D+04 3.862647 8.894072 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000045694 0.000045694 0.000045694 3 1 -0.000039909 0.000108095 -0.000039909 4 1 -0.000039909 -0.000039909 0.000108095 5 1 0.000108095 -0.000039909 -0.000039909 6 6 -0.000045694 -0.000045694 0.000045694 7 1 0.000039909 -0.000108095 -0.000039909 8 1 0.000039909 0.000039909 0.000108095 9 1 -0.000108095 0.000039909 -0.000039909 10 6 -0.000045694 0.000045694 -0.000045694 11 1 -0.000108095 -0.000039909 0.000039909 12 1 0.000039909 0.000108095 0.000039909 13 1 0.000039909 -0.000039909 -0.000108095 14 6 0.000045694 -0.000045694 -0.000045694 15 1 0.000108095 0.000039909 0.000039909 16 1 -0.000039909 -0.000108095 0.000039909 17 1 -0.000039909 0.000039909 -0.000108095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108095 RMS 0.000063167 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 --- 0.00182 0.00404 0.00404 0.00404 0.01092 Eigenvalues --- 0.01092 0.01730 0.01730 0.01730 0.05315 Eigenvalues --- 0.06417 0.06417 0.06417 0.06917 0.06917 Eigenvalues --- 0.06917 0.07933 0.07933 0.10850 0.10850 Eigenvalues --- 0.10850 0.11253 0.11253 0.11253 0.13279 Eigenvalues --- 0.13279 0.19528 0.19528 0.19528 0.23888 Eigenvalues --- 0.42310 0.42310 0.42310 0.61515 0.66973 Eigenvalues --- 0.66973 0.66973 0.77907 0.77907 0.77907 Eigenvalues --- 0.90634 0.90634 0.90634 0.94100 0.94100 Angle between quadratic step and forces= 49.22 degrees. ClnCor: largest displacement from symmetrization is 6.08D-11 for atom 9. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 3. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.64674 0.00005 0.00000 0.00016 0.00016 1.64691 Y2 1.64674 0.00005 0.00000 0.00016 0.00016 1.64691 Z2 1.64674 0.00005 0.00000 0.00016 0.00016 1.64691 X3 2.82772 -0.00004 0.00000 0.00024 0.00024 2.82796 Y3 0.44034 0.00011 0.00000 0.00082 0.00082 0.44116 Z3 2.82772 -0.00004 0.00000 0.00024 0.00024 2.82796 X4 2.82772 -0.00004 0.00000 0.00024 0.00024 2.82796 Y4 2.82772 -0.00004 0.00000 0.00024 0.00024 2.82796 Z4 0.44034 0.00011 0.00000 0.00082 0.00082 0.44116 X5 0.44034 0.00011 0.00000 0.00082 0.00082 0.44116 Y5 2.82772 -0.00004 0.00000 0.00024 0.00024 2.82796 Z5 2.82772 -0.00004 0.00000 0.00024 0.00024 2.82796 X6 -1.64674 -0.00005 0.00000 -0.00016 -0.00016 -1.64691 Y6 -1.64674 -0.00005 0.00000 -0.00016 -0.00016 -1.64691 Z6 1.64674 0.00005 0.00000 0.00016 0.00016 1.64691 X7 -2.82772 0.00004 0.00000 -0.00024 -0.00024 -2.82796 Y7 -0.44034 -0.00011 0.00000 -0.00082 -0.00082 -0.44116 Z7 2.82772 -0.00004 0.00000 0.00024 0.00024 2.82796 X8 -2.82772 0.00004 0.00000 -0.00024 -0.00024 -2.82796 Y8 -2.82772 0.00004 0.00000 -0.00024 -0.00024 -2.82796 Z8 0.44034 0.00011 0.00000 0.00082 0.00082 0.44116 X9 -0.44034 -0.00011 0.00000 -0.00082 -0.00082 -0.44116 Y9 -2.82772 0.00004 0.00000 -0.00024 -0.00024 -2.82796 Z9 2.82772 -0.00004 0.00000 0.00024 0.00024 2.82796 X10 -1.64674 -0.00005 0.00000 -0.00016 -0.00016 -1.64691 Y10 1.64674 0.00005 0.00000 0.00016 0.00016 1.64691 Z10 -1.64674 -0.00005 0.00000 -0.00016 -0.00016 -1.64691 X11 -0.44034 -0.00011 0.00000 -0.00082 -0.00082 -0.44116 Y11 2.82772 -0.00004 0.00000 0.00024 0.00024 2.82796 Z11 -2.82772 0.00004 0.00000 -0.00024 -0.00024 -2.82796 X12 -2.82772 0.00004 0.00000 -0.00024 -0.00024 -2.82796 Y12 0.44034 0.00011 0.00000 0.00082 0.00082 0.44116 Z12 -2.82772 0.00004 0.00000 -0.00024 -0.00024 -2.82796 X13 -2.82772 0.00004 0.00000 -0.00024 -0.00024 -2.82796 Y13 2.82772 -0.00004 0.00000 0.00024 0.00024 2.82796 Z13 -0.44034 -0.00011 0.00000 -0.00082 -0.00082 -0.44116 X14 1.64674 0.00005 0.00000 0.00016 0.00016 1.64691 Y14 -1.64674 -0.00005 0.00000 -0.00016 -0.00016 -1.64691 Z14 -1.64674 -0.00005 0.00000 -0.00016 -0.00016 -1.64691 X15 0.44034 0.00011 0.00000 0.00082 0.00082 0.44116 Y15 -2.82772 0.00004 0.00000 -0.00024 -0.00024 -2.82796 Z15 -2.82772 0.00004 0.00000 -0.00024 -0.00024 -2.82796 X16 2.82772 -0.00004 0.00000 0.00024 0.00024 2.82796 Y16 -0.44034 -0.00011 0.00000 -0.00082 -0.00082 -0.44116 Z16 -2.82772 0.00004 0.00000 -0.00024 -0.00024 -2.82796 X17 2.82772 -0.00004 0.00000 0.00024 0.00024 2.82796 Y17 -2.82772 0.00004 0.00000 -0.00024 -0.00024 -2.82796 Z17 -0.44034 -0.00011 0.00000 -0.00082 -0.00082 -0.44116 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000820 0.001800 YES RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-4.610393D-07 Optimization completed. -- Stationary point found. 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71502,0.01119125,-0.00859960,-0.01119125,0.00771502,-0.00859960,0.0992 7766,-0.09927766,0.16236046||0.,0.,0.,-0.00004569,-0.00004569,-0.00004 569,0.00003991,-0.00010810,0.00003991,0.00003991,0.00003991,-0.0001081 0,-0.00010810,0.00003991,0.00003991,0.00004569,0.00004569,-0.00004569, -0.00003991,0.00010810,0.00003991,-0.00003991,-0.00003991,-0.00010810, 0.00010810,-0.00003991,0.00003991,0.00004569,-0.00004569,0.00004569,0. 00010810,0.00003991,-0.00003991,-0.00003991,-0.00010810,-0.00003991,-0 .00003991,0.00003991,0.00010810,-0.00004569,0.00004569,0.00004569,-0.0 0010810,-0.00003991,-0.00003991,0.00003991,0.00010810,-0.00003991,0.00 003991,-0.00003991,0.00010810|||@ ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 12:48:44 2019.