Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7956. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xc2017\Desktop\com lab\NH4+_freq_1.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; -------------- NH4+ frequemcy -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87147 0.87147 0.87147 H 1.49632 0.23306 1.49632 H 1.49632 1.49632 0.23306 H 0.23306 1.49632 1.49632 C -0.87147 -0.87147 0.87147 H -1.49632 -0.23306 1.49632 H -1.49632 -1.49632 0.23306 H -0.23306 -1.49632 1.49632 C -0.87147 0.87147 -0.87147 H -0.23306 1.49632 -1.49632 H -1.49632 0.23306 -1.49632 H -1.49632 1.49632 -0.23306 C 0.87147 -0.87147 -0.87147 H 0.23306 -1.49632 -1.49632 H 1.49632 -0.23306 -1.49632 H 1.49632 -1.49632 -0.23306 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871465 0.871465 0.871465 2 1 0 1.496324 0.233064 1.496324 3 1 0 1.496324 1.496324 0.233064 4 1 0 0.233064 1.496324 1.496324 5 6 0 -0.871465 -0.871465 0.871465 6 1 0 -1.496324 -0.233064 1.496324 7 1 0 -1.496324 -1.496324 0.233064 8 1 0 -0.233064 -1.496324 1.496324 9 6 0 -0.871465 0.871465 -0.871465 10 1 0 -0.233064 1.496324 -1.496324 11 1 0 -1.496324 0.233064 -1.496324 12 1 0 -1.496324 1.496324 -0.233064 13 6 0 0.871465 -0.871465 -0.871465 14 1 0 0.233064 -1.496324 -1.496324 15 1 0 1.496324 -0.233064 -1.496324 16 1 0 1.496324 -1.496324 -0.233064 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090162 1.786519 0.000000 4 H 1.090162 1.786519 1.786519 0.000000 5 C 2.464875 2.686421 3.408872 2.686421 0.000000 6 H 2.686421 3.028732 3.680020 2.445724 1.090162 7 H 3.408872 3.680020 4.232243 3.680020 1.090162 8 H 2.686421 2.445724 3.680020 3.028732 1.090162 9 C 2.464875 3.408872 2.686421 2.686421 2.464875 10 H 2.686421 3.680020 2.445724 3.028732 3.408872 11 H 3.408872 4.232243 3.680020 3.680020 2.686421 12 H 2.686421 3.680020 3.028732 2.445724 2.686421 13 C 2.464875 2.686421 2.686421 3.408872 2.464875 14 H 3.408872 3.680020 3.680020 4.232243 2.686421 15 H 2.686421 3.028732 2.445724 3.680020 3.408872 16 H 2.686421 2.445724 3.028732 3.680020 2.686421 17 N 1.509422 2.128918 2.128918 2.128918 1.509422 6 7 8 9 10 6 H 0.000000 7 H 1.786519 0.000000 8 H 1.786519 1.786519 0.000000 9 C 2.686421 2.686421 3.408872 0.000000 10 H 3.680020 3.680020 4.232243 1.090162 0.000000 11 H 3.028732 2.445724 3.680020 1.090162 1.786519 12 H 2.445724 3.028732 3.680020 1.090162 1.786519 13 C 3.408872 2.686421 2.686421 2.464875 2.686421 14 H 3.680020 2.445724 3.028732 2.686421 3.028732 15 H 4.232243 3.680020 3.680020 2.686421 2.445724 16 H 3.680020 3.028732 2.445724 3.408872 3.680020 17 N 2.128918 2.128918 2.128918 1.509422 2.128918 11 12 13 14 15 11 H 0.000000 12 H 1.786519 0.000000 13 C 2.686421 3.408872 0.000000 14 H 2.445724 3.680020 1.090162 0.000000 15 H 3.028732 3.680020 1.090162 1.786519 0.000000 16 H 3.680020 4.232243 1.090162 1.786519 1.786519 17 N 2.128918 2.128918 1.509422 2.128918 2.128918 16 17 16 H 0.000000 17 N 2.128918 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871465 0.871465 0.871465 2 1 0 1.496324 0.233064 1.496324 3 1 0 1.496324 1.496324 0.233064 4 1 0 0.233064 1.496324 1.496324 5 6 0 -0.871465 -0.871465 0.871465 6 1 0 -1.496324 -0.233064 1.496324 7 1 0 -1.496324 -1.496324 0.233064 8 1 0 -0.233064 -1.496324 1.496324 9 6 0 -0.871465 0.871465 -0.871465 10 1 0 -0.233064 1.496324 -1.496324 11 1 0 -1.496324 0.233064 -1.496324 12 1 0 -1.496324 1.496324 -0.233064 13 6 0 0.871465 -0.871465 -0.871465 14 1 0 0.233064 -1.496324 -1.496324 15 1 0 1.496324 -0.233064 -1.496324 16 1 0 1.496324 -1.496324 -0.233064 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174688 4.6174688 4.6174688 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 213.0907863579 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) = -214.181326684 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= 2.93D-04 4.29D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.14D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.77D-09 2.60D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.11D-11 1.14D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.43D-14 3.98D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-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 -- -14.64880 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19646 -0.92556 -0.92556 -0.92556 -0.80747 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69897 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13305 -0.06863 -0.06662 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02632 -0.02632 -0.02632 -0.01163 -0.01163 Alpha virt. eigenvalues -- -0.00427 -0.00427 -0.00427 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29160 0.29160 0.29160 0.29675 Alpha virt. eigenvalues -- 0.29675 0.37127 0.44841 0.44841 0.44841 Alpha virt. eigenvalues -- 0.54821 0.54821 0.54821 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67852 0.67852 0.67852 0.67963 Alpha virt. eigenvalues -- 0.72996 0.73115 0.73115 0.73115 0.73824 Alpha virt. eigenvalues -- 0.73824 0.77916 0.77916 0.77916 1.03589 Alpha virt. eigenvalues -- 1.03589 1.27496 1.27496 1.27496 1.30286 Alpha virt. eigenvalues -- 1.30286 1.30286 1.58814 1.61880 1.61880 Alpha virt. eigenvalues -- 1.61880 1.63902 1.63902 1.69271 1.69271 Alpha virt. eigenvalues -- 1.69271 1.82226 1.82226 1.82226 1.83660 Alpha virt. eigenvalues -- 1.86854 1.86854 1.86854 1.90598 1.91320 Alpha virt. eigenvalues -- 1.91320 1.91320 1.92363 1.92363 2.10496 Alpha virt. eigenvalues -- 2.10496 2.10496 2.21822 2.21822 2.21822 Alpha virt. eigenvalues -- 2.40721 2.40721 2.44142 2.44142 2.44142 Alpha virt. eigenvalues -- 2.47238 2.47840 2.47840 2.47840 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71267 2.71267 2.75276 Alpha virt. eigenvalues -- 2.75276 2.75276 2.95984 3.03761 3.03761 Alpha virt. eigenvalues -- 3.03761 3.20525 3.20525 3.20525 3.23326 Alpha virt. eigenvalues -- 3.23326 3.23326 3.32451 3.32451 3.96313 Alpha virt. eigenvalues -- 4.31129 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 -- -14.64880 -10.41436 -10.41436 -10.41436 -10.41434 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 4 2PY -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 5 2PZ -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00002 0.00160 0.00002 -0.00018 8 3PY 0.00004 0.00002 0.00002 0.00160 -0.00018 9 3PZ 0.00004 0.00160 0.00002 0.00002 -0.00018 10 4XX 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 11 4YY 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 12 4ZZ 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 13 4XY 0.00010 0.00003 -0.00008 -0.00008 0.00001 14 4XZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 15 4YZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 16 2 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 17 2S -0.00004 0.00096 0.00096 0.00196 0.00108 18 3PX 0.00004 0.00009 -0.00002 0.00002 0.00004 19 3PY 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 20 3PZ 0.00004 -0.00002 0.00009 0.00002 0.00004 21 3 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 22 2S -0.00004 0.00196 0.00096 0.00096 0.00108 23 3PX 0.00004 0.00002 -0.00002 0.00009 0.00004 24 3PY 0.00004 0.00002 0.00009 -0.00002 0.00004 25 3PZ 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 26 4 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 27 2S -0.00004 0.00096 0.00196 0.00096 0.00108 28 3PX 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 29 3PY 0.00004 0.00009 0.00002 -0.00002 0.00004 30 3PZ 0.00004 -0.00002 0.00002 0.00009 0.00004 31 5 C 1S 0.00000 0.49653 -0.49653 -0.49653 0.49637 32 2S -0.00003 0.02514 -0.02514 -0.02514 0.02434 33 2PX 0.00016 0.00021 -0.00037 -0.00021 0.00021 34 2PY 0.00016 0.00021 -0.00021 -0.00037 0.00021 35 2PZ -0.00016 -0.00037 0.00021 0.00021 -0.00021 36 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 37 3PX -0.00004 -0.00002 0.00160 0.00002 0.00018 38 3PY -0.00004 -0.00002 0.00002 0.00160 0.00018 39 3PZ 0.00004 0.00160 -0.00002 -0.00002 -0.00018 40 4XX 0.00010 -0.00436 0.00445 0.00436 -0.00457 41 4YY 0.00010 -0.00436 0.00436 0.00445 -0.00457 42 4ZZ 0.00010 -0.00445 0.00436 0.00436 -0.00457 43 4XY 0.00010 0.00003 0.00008 0.00008 0.00001 44 4XZ -0.00010 0.00008 -0.00008 0.00003 -0.00001 45 4YZ -0.00010 0.00008 0.00003 -0.00008 -0.00001 46 6 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 47 2S -0.00004 0.00096 -0.00096 -0.00196 0.00108 48 3PX -0.00004 -0.00009 -0.00002 0.00002 -0.00004 49 3PY -0.00002 0.00008 -0.00008 -0.00011 0.00003 50 3PZ 0.00004 -0.00002 -0.00009 -0.00002 0.00004 51 7 H 1S -0.00002 0.00014 0.00006 0.00006 -0.00015 52 2S -0.00004 0.00196 -0.00096 -0.00096 0.00108 53 3PX -0.00004 -0.00002 -0.00002 0.00009 -0.00004 54 3PY -0.00004 -0.00002 0.00009 -0.00002 -0.00004 55 3PZ 0.00002 -0.00011 0.00008 0.00008 -0.00003 56 8 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 57 2S -0.00004 0.00096 -0.00196 -0.00096 0.00108 58 3PX -0.00002 0.00008 -0.00011 -0.00008 0.00003 59 3PY -0.00004 -0.00009 0.00002 -0.00002 -0.00004 60 3PZ 0.00004 -0.00002 -0.00002 -0.00009 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0.00027 0.00001 0.00001 -0.00004 101 102 103 104 105 101 4YY 0.00056 102 4ZZ 0.00007 0.00056 103 4XY 0.00000 0.00000 0.00150 104 4XZ 0.00000 0.00000 0.00000 0.00150 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 106 14 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 107 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 108 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 109 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 110 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 111 15 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 112 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 113 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 114 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 115 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 116 16 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 117 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 118 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 119 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 120 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 121 17 N 1S 0.00000 0.00000 -0.00004 -0.00004 -0.00004 122 2S 0.00014 0.00014 0.00087 0.00087 0.00087 123 2PX 0.00026 0.00026 0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00061 0.00061 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 107 108 109 110 106 14 H 1S 0.21393 107 2S 0.09195 0.10132 108 3PX 0.00000 0.00000 0.00021 109 3PY 0.00000 0.00000 0.00000 0.00026 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 111 15 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 112 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 113 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 114 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 117 2S -0.00527 -0.01262 0.00008 0.00000 0.00009 118 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.09195 0.10132 113 3PX 0.00000 0.00000 0.00026 114 3PY 0.00000 0.00000 0.00000 0.00021 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 116 16 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 117 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00200 -0.00623 0.00003 0.00001 0.00005 128 3PY -0.00018 -0.00014 0.00001 -0.00003 0.00001 129 3PZ -0.00200 -0.00623 0.00005 0.00001 0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00009 0.00022 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09195 0.10132 118 3PX 0.00000 0.00000 0.00026 119 3PY 0.00000 0.00000 0.00000 0.00026 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40080 123 2PX 0.00000 0.00000 0.53111 124 2PY 0.00000 0.00000 0.00000 0.53111 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53111 126 3S -0.03896 0.38779 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15967 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15967 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15967 130 4XX -0.00068 -0.00460 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00460 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00460 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64204 127 3PX 0.00000 0.18064 128 3PY 0.00000 0.00000 0.18064 129 3PZ 0.00000 0.00000 0.00000 0.18064 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00118 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00006 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00006 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00118 132 4ZZ -0.00006 0.00118 133 4XY 0.00000 0.00000 0.00136 134 4XZ 0.00000 0.00000 0.00000 0.00136 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.69695 4 2PY 0.69695 5 2PZ 0.69695 6 3S 0.60777 7 3PX 0.27018 8 3PY 0.27018 9 3PZ 0.27018 10 4XX -0.01203 11 4YY -0.01203 12 4ZZ -0.01203 13 4XY 0.01189 14 4XZ 0.01189 15 4YZ 0.01189 16 2 H 1S 0.52576 17 2S 0.28072 18 3PX 0.00421 19 3PY 0.00345 20 3PZ 0.00421 21 3 H 1S 0.52576 22 2S 0.28072 23 3PX 0.00421 24 3PY 0.00421 25 3PZ 0.00345 26 4 H 1S 0.52576 27 2S 0.28072 28 3PX 0.00345 29 3PY 0.00421 30 3PZ 0.00421 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.69695 34 2PY 0.69695 35 2PZ 0.69695 36 3S 0.60777 37 3PX 0.27018 38 3PY 0.27018 39 3PZ 0.27018 40 4XX -0.01203 41 4YY -0.01203 42 4ZZ -0.01203 43 4XY 0.01189 44 4XZ 0.01189 45 4YZ 0.01189 46 6 H 1S 0.52576 47 2S 0.28072 48 3PX 0.00421 49 3PY 0.00345 50 3PZ 0.00421 51 7 H 1S 0.52576 52 2S 0.28072 53 3PX 0.00421 54 3PY 0.00421 55 3PZ 0.00345 56 8 H 1S 0.52576 57 2S 0.28072 58 3PX 0.00345 59 3PY 0.00421 60 3PZ 0.00421 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.69695 64 2PY 0.69695 65 2PZ 0.69695 66 3S 0.60777 67 3PX 0.27018 68 3PY 0.27018 69 3PZ 0.27018 70 4XX -0.01203 71 4YY -0.01203 72 4ZZ -0.01203 73 4XY 0.01189 74 4XZ 0.01189 75 4YZ 0.01189 76 10 H 1S 0.52576 77 2S 0.28072 78 3PX 0.00345 79 3PY 0.00421 80 3PZ 0.00421 81 11 H 1S 0.52576 82 2S 0.28072 83 3PX 0.00421 84 3PY 0.00345 85 3PZ 0.00421 86 12 H 1S 0.52576 87 2S 0.28072 88 3PX 0.00421 89 3PY 0.00421 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.69695 94 2PY 0.69695 95 2PZ 0.69695 96 3S 0.60777 97 3PX 0.27018 98 3PY 0.27018 99 3PZ 0.27018 100 4XX -0.01203 101 4YY -0.01203 102 4ZZ -0.01203 103 4XY 0.01189 104 4XZ 0.01189 105 4YZ 0.01189 106 14 H 1S 0.52576 107 2S 0.28072 108 3PX 0.00345 109 3PY 0.00421 110 3PZ 0.00421 111 15 H 1S 0.52576 112 2S 0.28072 113 3PX 0.00421 114 3PY 0.00345 115 3PZ 0.00421 116 16 H 1S 0.52576 117 2S 0.28072 118 3PX 0.00421 119 3PY 0.00421 120 3PZ 0.00345 121 17 N 1S 1.99176 122 2S 0.77960 123 2PX 0.82470 124 2PY 0.82470 125 2PZ 0.82470 126 3S 0.88667 127 3PX 0.41438 128 3PY 0.41438 129 3PZ 0.41438 130 4XX -0.00508 131 4YY -0.00508 132 4ZZ -0.00508 133 4XY 0.01243 134 4XZ 0.01243 135 4YZ 0.01243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928665 0.390120 0.390120 0.390120 -0.045901 -0.002990 2 H 0.390120 0.499869 -0.023036 -0.023036 -0.002990 -0.000389 3 H 0.390120 -0.023036 0.499869 -0.023036 0.003862 0.000011 4 H 0.390120 -0.023036 -0.023036 0.499869 -0.002990 0.003156 5 C -0.045901 -0.002990 0.003862 -0.002990 4.928665 0.390120 6 H -0.002990 -0.000389 0.000011 0.003156 0.390120 0.499869 7 H 0.003862 0.000011 -0.000192 0.000011 0.390120 -0.023036 8 H -0.002990 0.003156 0.000011 -0.000389 0.390120 -0.023036 9 C -0.045901 0.003862 -0.002990 -0.002990 -0.045901 -0.002990 10 H -0.002990 0.000011 0.003156 -0.000389 0.003862 0.000011 11 H 0.003862 -0.000192 0.000011 0.000011 -0.002990 -0.000389 12 H -0.002990 0.000011 -0.000389 0.003156 -0.002990 0.003156 13 C -0.045901 -0.002990 -0.002990 0.003862 -0.045901 0.003862 14 H 0.003862 0.000011 0.000011 -0.000192 -0.002990 0.000011 15 H -0.002990 -0.000389 0.003156 0.000011 0.003862 -0.000192 16 H -0.002990 0.003156 -0.000389 0.000011 -0.002990 0.000011 17 N 0.240664 -0.028836 -0.028836 -0.028836 0.240664 -0.028836 7 8 9 10 11 12 1 C 0.003862 -0.002990 -0.045901 -0.002990 0.003862 -0.002990 2 H 0.000011 0.003156 0.003862 0.000011 -0.000192 0.000011 3 H -0.000192 0.000011 -0.002990 0.003156 0.000011 -0.000389 4 H 0.000011 -0.000389 -0.002990 -0.000389 0.000011 0.003156 5 C 0.390120 0.390120 -0.045901 0.003862 -0.002990 -0.002990 6 H -0.023036 -0.023036 -0.002990 0.000011 -0.000389 0.003156 7 H 0.499869 -0.023036 -0.002990 0.000011 0.003156 -0.000389 8 H -0.023036 0.499869 0.003862 -0.000192 0.000011 0.000011 9 C -0.002990 0.003862 4.928665 0.390120 0.390120 0.390120 10 H 0.000011 -0.000192 0.390120 0.499869 -0.023036 -0.023036 11 H 0.003156 0.000011 0.390120 -0.023036 0.499869 -0.023036 12 H -0.000389 0.000011 0.390120 -0.023036 -0.023036 0.499869 13 C -0.002990 -0.002990 -0.045901 -0.002990 -0.002990 0.003862 14 H 0.003156 -0.000389 -0.002990 -0.000389 0.003156 0.000011 15 H 0.000011 0.000011 -0.002990 0.003156 -0.000389 0.000011 16 H -0.000389 0.003156 0.003862 0.000011 0.000011 -0.000192 17 N -0.028836 -0.028836 0.240664 -0.028836 -0.028836 -0.028836 13 14 15 16 17 1 C -0.045901 0.003862 -0.002990 -0.002990 0.240664 2 H -0.002990 0.000011 -0.000389 0.003156 -0.028836 3 H -0.002990 0.000011 0.003156 -0.000389 -0.028836 4 H 0.003862 -0.000192 0.000011 0.000011 -0.028836 5 C -0.045901 -0.002990 0.003862 -0.002990 0.240664 6 H 0.003862 0.000011 -0.000192 0.000011 -0.028836 7 H -0.002990 0.003156 0.000011 -0.000389 -0.028836 8 H -0.002990 -0.000389 0.000011 0.003156 -0.028836 9 C -0.045901 -0.002990 -0.002990 0.003862 0.240664 10 H -0.002990 -0.000389 0.003156 0.000011 -0.028836 11 H -0.002990 0.003156 -0.000389 0.000011 -0.028836 12 H 0.003862 0.000011 0.000011 -0.000192 -0.028836 13 C 4.928665 0.390120 0.390120 0.390120 0.240664 14 H 0.390120 0.499869 -0.023036 -0.023036 -0.028836 15 H 0.390120 -0.023036 0.499869 -0.023036 -0.028836 16 H 0.390120 -0.023036 -0.023036 0.499869 -0.028836 17 N 0.240664 -0.028836 -0.028836 -0.028836 6.780680 Mulliken charges: 1 1 C -0.195634 2 H 0.181653 3 H 0.181653 4 H 0.181653 5 C -0.195634 6 H 0.181653 7 H 0.181653 8 H 0.181653 9 C -0.195634 10 H 0.181653 11 H 0.181653 12 H 0.181653 13 C -0.195634 14 H 0.181653 15 H 0.181653 16 H 0.181653 17 N -0.397306 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349327 5 C 0.349327 9 C 0.349327 13 C 0.349327 17 N -0.397306 APT charges: 1 1 C 0.190526 2 H 0.049957 3 H 0.049957 4 H 0.049957 5 C 0.190526 6 H 0.049957 7 H 0.049957 8 H 0.049957 9 C 0.190526 10 H 0.049957 11 H 0.049957 12 H 0.049957 13 C 0.190526 14 H 0.049957 15 H 0.049957 16 H 0.049957 17 N -0.361590 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340398 5 C 0.340398 9 C 0.340398 13 C 0.340398 17 N -0.361590 Electronic spatial extent (au): = 447.1171 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= -25.8374 YY= -25.8374 ZZ= -25.8374 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= 0.9862 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0884 YYYY= -181.0884 ZZZZ= -181.0884 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9812 XXZZ= -53.9812 YYZZ= -53.9812 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130907863579D+02 E-N=-9.116417282026D+02 KE= 2.120117482697D+02 Symmetry A KE= 8.621752542493D+01 Symmetry B1 KE= 4.193140761493D+01 Symmetry B2 KE= 4.193140761493D+01 Symmetry B3 KE= 4.193140761493D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648803 21.960533 2 (T2)--O -10.414357 15.884879 3 (T2)--O -10.414357 15.884879 4 (T2)--O -10.414357 15.884879 5 (A1)--O -10.414338 15.880948 6 (A1)--O -1.196461 1.779426 7 (T2)--O -0.925562 1.425081 8 (T2)--O -0.925562 1.425081 9 (T2)--O -0.925562 1.425081 10 (A1)--O -0.807466 1.477485 11 (T2)--O -0.698972 1.209775 12 (T2)--O -0.698972 1.209775 13 (T2)--O -0.698972 1.209775 14 (E)--O -0.622474 1.005185 15 (E)--O -0.622474 1.005185 16 (T1)--O -0.580344 1.123516 17 (T1)--O -0.580344 1.123516 18 (T1)--O -0.580344 1.123516 19 (T2)--O -0.579343 1.322453 20 (T2)--O -0.579343 1.322453 21 (T2)--O -0.579343 1.322453 22 (A1)--V -0.133053 1.097747 23 (A1)--V -0.068626 1.893825 24 (T2)--V -0.066621 1.237098 25 (T2)--V -0.066621 1.237098 26 (T2)--V -0.066621 1.237098 27 (T2)--V -0.026320 1.422741 28 (T2)--V -0.026320 1.422741 29 (T2)--V -0.026320 1.422741 30 (E)--V -0.011630 0.925508 31 (E)--V -0.011630 0.925508 32 (T2)--V -0.004268 1.250735 33 (T2)--V -0.004268 1.250735 34 (T2)--V -0.004268 1.250735 35 (T1)--V 0.038873 1.082430 36 (T1)--V 0.038873 1.082430 37 (T1)--V 0.038873 1.082430 38 (T2)--V 0.291603 1.860677 39 (T2)--V 0.291603 1.860677 40 (T2)--V 0.291603 1.860677 41 (E)--V 0.296749 1.612310 42 (E)--V 0.296749 1.612310 43 (A1)--V 0.371275 2.562317 44 (T2)--V 0.448411 1.799518 45 (T2)--V 0.448411 1.799518 46 (T2)--V 0.448411 1.799518 47 (T2)--V 0.548207 2.690467 48 (T2)--V 0.548207 2.690467 49 (T2)--V 0.548207 2.690467 50 (T1)--V 0.624797 2.184609 51 (T1)--V 0.624797 2.184609 52 (T1)--V 0.624797 2.184609 53 (T1)--V 0.678520 2.038931 54 (T1)--V 0.678520 2.038931 55 (T1)--V 0.678520 2.038931 56 (A1)--V 0.679630 2.464812 57 (A1)--V 0.729960 2.008863 58 (T2)--V 0.731147 2.542640 59 (T2)--V 0.731147 2.542640 60 (T2)--V 0.731147 2.542640 61 (E)--V 0.738236 2.409620 62 (E)--V 0.738236 2.409620 63 (T2)--V 0.779158 2.515038 64 (T2)--V 0.779158 2.515038 65 (T2)--V 0.779158 2.515038 66 (E)--V 1.035895 2.366862 67 (E)--V 1.035895 2.366862 68 (T2)--V 1.274956 2.475867 69 (T2)--V 1.274956 2.475867 70 (T2)--V 1.274956 2.475867 71 (T1)--V 1.302860 2.559936 72 (T1)--V 1.302860 2.559936 73 (T1)--V 1.302860 2.559936 74 (A1)--V 1.588141 3.270507 75 (T2)--V 1.618798 3.118261 76 (T2)--V 1.618798 3.118261 77 (T2)--V 1.618798 3.118261 78 (E)--V 1.639016 2.948500 79 (E)--V 1.639016 2.948500 80 (T2)--V 1.692710 3.372693 81 (T2)--V 1.692710 3.372693 82 (T2)--V 1.692710 3.372693 83 (T1)--V 1.822262 2.892482 84 (T1)--V 1.822262 2.892482 85 (T1)--V 1.822262 2.892482 86 (A2)--V 1.836598 2.834260 87 (T2)--V 1.868537 3.234744 88 (T2)--V 1.868537 3.234744 89 (T2)--V 1.868537 3.234744 90 (A1)--V 1.905976 3.698768 91 (T1)--V 1.913205 3.202537 92 (T1)--V 1.913205 3.202537 93 (T1)--V 1.913205 3.202537 94 (E)--V 1.923625 3.138787 95 (E)--V 1.923625 3.138787 96 (T2)--V 2.104961 3.465578 97 (T2)--V 2.104961 3.465578 98 (T2)--V 2.104961 3.465578 99 (T1)--V 2.218219 3.347345 100 (T1)--V 2.218219 3.347345 101 (T1)--V 2.218219 3.347345 102 (E)--V 2.407214 3.679682 103 (E)--V 2.407214 3.679682 104 (T2)--V 2.441418 3.627944 105 (T2)--V 2.441418 3.627944 106 (T2)--V 2.441418 3.627944 107 (A1)--V 2.472376 3.568704 108 (T2)--V 2.478398 3.769117 109 (T2)--V 2.478398 3.769117 110 (T2)--V 2.478398 3.769117 111 (T1)--V 2.664088 3.788461 112 (T1)--V 2.664088 3.788461 113 (T1)--V 2.664088 3.788461 114 (E)--V 2.712669 4.020620 115 (E)--V 2.712669 4.020620 116 (T2)--V 2.752764 4.201806 117 (T2)--V 2.752764 4.201806 118 (T2)--V 2.752764 4.201806 119 (A1)--V 2.959839 4.909511 120 (T2)--V 3.037611 4.951393 121 (T2)--V 3.037611 4.951393 122 (T2)--V 3.037611 4.951393 123 (T1)--V 3.205245 5.056650 124 (T1)--V 3.205245 5.056650 125 (T1)--V 3.205245 5.056650 126 (T2)--V 3.233258 5.099089 127 (T2)--V 3.233258 5.099089 128 (T2)--V 3.233258 5.099089 129 (E)--V 3.324511 5.147184 130 (E)--V 3.324511 5.147184 131 (A1)--V 3.963130 10.541291 132 (A1)--V 4.311292 10.095482 133 (T2)--V 4.331718 10.115436 134 (T2)--V 4.331718 10.115436 135 (T2)--V 4.331718 10.115436 Total kinetic energy from orbitals= 2.120117482697D+02 Exact polarizability: 47.615 0.000 47.615 0.000 0.000 47.615 Approx polarizability: 63.539 0.000 63.539 0.000 0.000 63.539 ******************************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: NH4+ frequemcy 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 C 1 S Cor( 1S) 1.99947 -10.29166 2 C 1 S Val( 2S) 1.11516 -0.47638 3 C 1 S Ryd( 3S) 0.00132 1.10832 4 C 1 S Ryd( 4S) 0.00001 4.13169 5 C 1 px Val( 2p) 1.11810 -0.28836 6 C 1 px Ryd( 3p) 0.00313 0.48239 7 C 1 py Val( 2p) 1.11810 -0.28836 8 C 1 py Ryd( 3p) 0.00313 0.48239 9 C 1 pz Val( 2p) 1.11810 -0.28836 10 C 1 pz Ryd( 3p) 0.00313 0.48239 11 C 1 dxy Ryd( 3d) 0.00114 2.26507 12 C 1 dxz Ryd( 3d) 0.00114 2.26507 13 C 1 dyz Ryd( 3d) 0.00114 2.26507 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85424 15 C 1 dz2 Ryd( 3d) 0.00017 1.85424 16 H 2 S Val( 1S) 0.72992 -0.09191 17 H 2 S Ryd( 2S) 0.00050 0.47455 18 H 2 px Ryd( 2p) 0.00019 2.37459 19 H 2 py Ryd( 2p) 0.00012 2.35338 20 H 2 pz Ryd( 2p) 0.00019 2.37459 21 H 3 S Val( 1S) 0.72992 -0.09191 22 H 3 S Ryd( 2S) 0.00050 0.47455 23 H 3 px Ryd( 2p) 0.00019 2.37459 24 H 3 py Ryd( 2p) 0.00019 2.37459 25 H 3 pz Ryd( 2p) 0.00012 2.35338 26 H 4 S Val( 1S) 0.72992 -0.09191 27 H 4 S Ryd( 2S) 0.00050 0.47455 28 H 4 px Ryd( 2p) 0.00012 2.35338 29 H 4 py Ryd( 2p) 0.00019 2.37459 30 H 4 pz Ryd( 2p) 0.00019 2.37459 31 C 5 S Cor( 1S) 1.99947 -10.29166 32 C 5 S Val( 2S) 1.11516 -0.47638 33 C 5 S Ryd( 3S) 0.00132 1.10832 34 C 5 S Ryd( 4S) 0.00001 4.13169 35 C 5 px Val( 2p) 1.11810 -0.28836 36 C 5 px Ryd( 3p) 0.00313 0.48239 37 C 5 py Val( 2p) 1.11810 -0.28836 38 C 5 py Ryd( 3p) 0.00313 0.48239 39 C 5 pz Val( 2p) 1.11810 -0.28836 40 C 5 pz Ryd( 3p) 0.00313 0.48239 41 C 5 dxy Ryd( 3d) 0.00114 2.26507 42 C 5 dxz Ryd( 3d) 0.00114 2.26507 43 C 5 dyz Ryd( 3d) 0.00114 2.26507 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85424 45 C 5 dz2 Ryd( 3d) 0.00017 1.85424 46 H 6 S Val( 1S) 0.72992 -0.09191 47 H 6 S Ryd( 2S) 0.00050 0.47455 48 H 6 px Ryd( 2p) 0.00019 2.37459 49 H 6 py Ryd( 2p) 0.00012 2.35338 50 H 6 pz Ryd( 2p) 0.00019 2.37459 51 H 7 S Val( 1S) 0.72992 -0.09191 52 H 7 S Ryd( 2S) 0.00050 0.47455 53 H 7 px Ryd( 2p) 0.00019 2.37459 54 H 7 py Ryd( 2p) 0.00019 2.37459 55 H 7 pz Ryd( 2p) 0.00012 2.35338 56 H 8 S Val( 1S) 0.72992 -0.09191 57 H 8 S Ryd( 2S) 0.00050 0.47455 58 H 8 px Ryd( 2p) 0.00012 2.35338 59 H 8 py Ryd( 2p) 0.00019 2.37459 60 H 8 pz Ryd( 2p) 0.00019 2.37459 61 C 9 S Cor( 1S) 1.99947 -10.29166 62 C 9 S Val( 2S) 1.11516 -0.47638 63 C 9 S Ryd( 3S) 0.00132 1.10832 64 C 9 S Ryd( 4S) 0.00001 4.13169 65 C 9 px Val( 2p) 1.11810 -0.28836 66 C 9 px Ryd( 3p) 0.00313 0.48239 67 C 9 py Val( 2p) 1.11810 -0.28836 68 C 9 py Ryd( 3p) 0.00313 0.48239 69 C 9 pz Val( 2p) 1.11810 -0.28836 70 C 9 pz Ryd( 3p) 0.00313 0.48239 71 C 9 dxy Ryd( 3d) 0.00114 2.26507 72 C 9 dxz Ryd( 3d) 0.00114 2.26507 73 C 9 dyz Ryd( 3d) 0.00114 2.26507 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85424 75 C 9 dz2 Ryd( 3d) 0.00017 1.85424 76 H 10 S Val( 1S) 0.72992 -0.09191 77 H 10 S Ryd( 2S) 0.00050 0.47455 78 H 10 px Ryd( 2p) 0.00012 2.35338 79 H 10 py Ryd( 2p) 0.00019 2.37459 80 H 10 pz Ryd( 2p) 0.00019 2.37459 81 H 11 S Val( 1S) 0.72992 -0.09191 82 H 11 S Ryd( 2S) 0.00050 0.47455 83 H 11 px Ryd( 2p) 0.00019 2.37459 84 H 11 py Ryd( 2p) 0.00012 2.35338 85 H 11 pz Ryd( 2p) 0.00019 2.37459 86 H 12 S Val( 1S) 0.72992 -0.09191 87 H 12 S Ryd( 2S) 0.00050 0.47455 88 H 12 px Ryd( 2p) 0.00019 2.37459 89 H 12 py Ryd( 2p) 0.00019 2.37459 90 H 12 pz Ryd( 2p) 0.00012 2.35338 91 C 13 S Cor( 1S) 1.99947 -10.29166 92 C 13 S Val( 2S) 1.11516 -0.47638 93 C 13 S Ryd( 3S) 0.00132 1.10832 94 C 13 S Ryd( 4S) 0.00001 4.13169 95 C 13 px Val( 2p) 1.11810 -0.28836 96 C 13 px Ryd( 3p) 0.00313 0.48239 97 C 13 py Val( 2p) 1.11810 -0.28836 98 C 13 py Ryd( 3p) 0.00313 0.48239 99 C 13 pz Val( 2p) 1.11810 -0.28836 100 C 13 pz Ryd( 3p) 0.00313 0.48239 101 C 13 dxy Ryd( 3d) 0.00114 2.26507 102 C 13 dxz Ryd( 3d) 0.00114 2.26507 103 C 13 dyz Ryd( 3d) 0.00114 2.26507 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85424 105 C 13 dz2 Ryd( 3d) 0.00017 1.85424 106 H 14 S Val( 1S) 0.72992 -0.09191 107 H 14 S Ryd( 2S) 0.00050 0.47455 108 H 14 px Ryd( 2p) 0.00012 2.35338 109 H 14 py Ryd( 2p) 0.00019 2.37459 110 H 14 pz Ryd( 2p) 0.00019 2.37459 111 H 15 S Val( 1S) 0.72992 -0.09191 112 H 15 S Ryd( 2S) 0.00050 0.47455 113 H 15 px Ryd( 2p) 0.00019 2.37459 114 H 15 py Ryd( 2p) 0.00012 2.35338 115 H 15 pz Ryd( 2p) 0.00019 2.37459 116 H 16 S Val( 1S) 0.72992 -0.09191 117 H 16 S Ryd( 2S) 0.00050 0.47455 118 H 16 px Ryd( 2p) 0.00019 2.37459 119 H 16 py Ryd( 2p) 0.00019 2.37459 120 H 16 pz Ryd( 2p) 0.00012 2.35338 121 N 17 S Cor( 1S) 1.99950 -14.47974 122 N 17 S Val( 2S) 1.25377 -0.81911 123 N 17 S Ryd( 3S) 0.00062 1.57253 124 N 17 S Ryd( 4S) 0.00000 3.84434 125 N 17 px Val( 2p) 1.34533 -0.49710 126 N 17 px Ryd( 3p) 0.00024 0.77511 127 N 17 py Val( 2p) 1.34533 -0.49710 128 N 17 py Ryd( 3p) 0.00024 0.77511 129 N 17 pz Val( 2p) 1.34533 -0.49710 130 N 17 pz Ryd( 3p) 0.00024 0.77511 131 N 17 dxy Ryd( 3d) 0.00106 2.14133 132 N 17 dxz Ryd( 3d) 0.00106 2.14133 133 N 17 dyz Ryd( 3d) 0.00106 2.14133 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71277 135 N 17 dz2 Ryd( 3d) 0.00070 1.71277 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48344 1.99947 4.46948 0.01449 6.48344 H 2 0.26908 0.00000 0.72992 0.00100 0.73092 H 3 0.26908 0.00000 0.72992 0.00100 0.73092 H 4 0.26908 0.00000 0.72992 0.00100 0.73092 C 5 -0.48344 1.99947 4.46948 0.01449 6.48344 H 6 0.26908 0.00000 0.72992 0.00100 0.73092 H 7 0.26908 0.00000 0.72992 0.00100 0.73092 H 8 0.26908 0.00000 0.72992 0.00100 0.73092 C 9 -0.48344 1.99947 4.46948 0.01449 6.48344 H 10 0.26908 0.00000 0.72992 0.00100 0.73092 H 11 0.26908 0.00000 0.72992 0.00100 0.73092 H 12 0.26908 0.00000 0.72992 0.00100 0.73092 C 13 -0.48344 1.99947 4.46948 0.01449 6.48344 H 14 0.26908 0.00000 0.72992 0.00100 0.73092 H 15 0.26908 0.00000 0.72992 0.00100 0.73092 H 16 0.26908 0.00000 0.72992 0.00100 0.73092 N 17 -0.29516 1.99950 5.28975 0.00591 7.29516 ======================================================================= * Total * 1.00000 9.99736 31.92673 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92673 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) 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 41.82962 0.17038 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83228 ( 99.476% of 32) ================== ============================ Total Lewis 41.82962 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12717 ( 0.303% of 42) Rydberg non-Lewis 0.04321 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17038 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 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 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -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 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -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 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -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 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 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 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -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 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -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 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 12. (1.98452) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -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 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 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 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 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 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 16. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1957 -0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1957 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.22( 4.30%)d48.53( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0202 0.0294 33. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0294 -0.0202 37. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 0.0294 0.0294 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1957 0.0030 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1957 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.22( 4.30%)d48.53( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0202 0.0294 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 -0.0202 59. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 -0.0294 0.0294 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1957 -0.0030 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1957 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.22( 4.30%)d48.53( 93.77%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 0.0294 -0.0294 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0202 -0.0294 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 0.0202 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1957 0.0030 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1957 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.22( 4.30%)d48.53( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 -0.0294 -0.0294 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0202 -0.0294 103. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0202 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 112. (0.00062) RY*( 3) N 17 s(100.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.68%)d16.62( 94.32%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.68%)d16.62( 94.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2374 0.9712 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.68%)d16.62( 94.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2374 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.2374 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2374 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.2374 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -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 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 121. (0.00459) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 122. (0.00459) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 123. (0.01804) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 124. (0.00459) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 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 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00459) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 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 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 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 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.01804) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 128. (0.00459) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -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 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 129. (0.00459) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 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 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 130. (0.00459) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 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 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 131. (0.01804) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 132. (0.00459) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 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 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 133. (0.00459) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -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 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 134. (0.00459) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -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 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 135. (0.01804) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 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) C 1 - H 2 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.94 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.98 1.60 0.035 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.98 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.94 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.98 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.98 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.94 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.040 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71142 131(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71142 127(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71142 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90689 45(v),125(v),129(v),132(v) 88(v),66(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71142 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71142 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71142 131(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90689 23(v),121(v),128(v),133(v) 66(v),88(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71142 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71142 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71142 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90689 89(v),120(v),126(v),134(v) 44(v),22(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71142 123(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71142 127(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71142 131(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90689 67(v),122(v),124(v),130(v) 22(v),44(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29152 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29152 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29152 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29152 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47988 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69104 23. RY*( 2) C 1 0.00304 0.69104 24. RY*( 3) C 1 0.00145 0.91437 25. RY*( 4) C 1 0.00027 0.83220 26. RY*( 5) C 1 0.00001 2.16127 27. RY*( 6) C 1 0.00001 2.16117 28. RY*( 7) C 1 0.00001 2.15989 29. RY*( 8) C 1 0.00001 1.83152 30. RY*( 9) C 1 0.00001 1.83151 31. RY*( 10) C 1 0.00000 3.88489 32. RY*( 1) H 2 0.00050 0.46984 33. RY*( 2) H 2 0.00006 2.17030 34. RY*( 3) H 2 0.00005 2.15983 35. RY*( 4) H 2 0.00000 2.77212 36. RY*( 1) H 3 0.00050 0.46984 37. RY*( 2) H 3 0.00006 2.17030 38. RY*( 3) H 3 0.00005 2.15983 39. RY*( 4) H 3 0.00000 2.77212 40. RY*( 1) H 4 0.00050 0.46984 41. RY*( 2) H 4 0.00006 2.17030 42. RY*( 3) H 4 0.00005 2.15983 43. RY*( 4) H 4 0.00000 2.77212 44. RY*( 1) C 5 0.00304 0.69104 45. RY*( 2) C 5 0.00304 0.69104 46. RY*( 3) C 5 0.00145 0.91437 47. RY*( 4) C 5 0.00027 0.83220 48. RY*( 5) C 5 0.00001 2.16127 49. RY*( 6) C 5 0.00001 2.16117 50. RY*( 7) C 5 0.00001 2.15989 51. RY*( 8) C 5 0.00001 1.83152 52. RY*( 9) C 5 0.00001 1.83151 53. RY*( 10) C 5 0.00000 3.88489 54. RY*( 1) H 6 0.00050 0.46984 55. RY*( 2) H 6 0.00006 2.17030 56. RY*( 3) H 6 0.00005 2.15983 57. RY*( 4) H 6 0.00000 2.77212 58. RY*( 1) H 7 0.00050 0.46984 59. RY*( 2) H 7 0.00006 2.17030 60. RY*( 3) H 7 0.00005 2.15983 61. RY*( 4) H 7 0.00000 2.77212 62. RY*( 1) H 8 0.00050 0.46984 63. RY*( 2) H 8 0.00006 2.17030 64. RY*( 3) H 8 0.00005 2.15983 65. RY*( 4) H 8 0.00000 2.77212 66. RY*( 1) C 9 0.00304 0.69104 67. RY*( 2) C 9 0.00304 0.69104 68. RY*( 3) C 9 0.00145 0.91437 69. RY*( 4) C 9 0.00027 0.83220 70. RY*( 5) C 9 0.00001 2.16127 71. RY*( 6) C 9 0.00001 2.16117 72. RY*( 7) C 9 0.00001 2.15989 73. RY*( 8) C 9 0.00001 1.83152 74. RY*( 9) C 9 0.00001 1.83151 75. RY*( 10) C 9 0.00000 3.88489 76. RY*( 1) H 10 0.00050 0.46984 77. RY*( 2) H 10 0.00006 2.17030 78. RY*( 3) H 10 0.00005 2.15983 79. RY*( 4) H 10 0.00000 2.77212 80. RY*( 1) H 11 0.00050 0.46984 81. RY*( 2) H 11 0.00006 2.17030 82. RY*( 3) H 11 0.00005 2.15983 83. RY*( 4) H 11 0.00000 2.77212 84. RY*( 1) H 12 0.00050 0.46984 85. RY*( 2) H 12 0.00006 2.17030 86. RY*( 3) H 12 0.00005 2.15983 87. RY*( 4) H 12 0.00000 2.77212 88. RY*( 1) C 13 0.00304 0.69104 89. RY*( 2) C 13 0.00304 0.69104 90. RY*( 3) C 13 0.00145 0.91437 91. RY*( 4) C 13 0.00027 0.83220 92. RY*( 5) C 13 0.00001 2.16127 93. RY*( 6) C 13 0.00001 2.16117 94. RY*( 7) C 13 0.00001 2.15989 95. RY*( 8) C 13 0.00001 1.83152 96. RY*( 9) C 13 0.00001 1.83151 97. RY*( 10) C 13 0.00000 3.88489 98. RY*( 1) H 14 0.00050 0.46984 99. RY*( 2) H 14 0.00006 2.17030 100. RY*( 3) H 14 0.00005 2.15983 101. RY*( 4) H 14 0.00000 2.77212 102. RY*( 1) H 15 0.00050 0.46984 103. RY*( 2) H 15 0.00006 2.17030 104. RY*( 3) H 15 0.00005 2.15983 105. RY*( 4) H 15 0.00000 2.77212 106. RY*( 1) H 16 0.00050 0.46984 107. RY*( 2) H 16 0.00006 2.17030 108. RY*( 3) H 16 0.00005 2.15983 109. RY*( 4) H 16 0.00000 2.77212 110. RY*( 1) N 17 0.00070 1.71277 111. RY*( 2) N 17 0.00070 1.71277 112. RY*( 3) N 17 0.00062 1.57223 113. RY*( 4) N 17 0.00058 2.12493 114. RY*( 5) N 17 0.00058 2.12493 115. RY*( 6) N 17 0.00058 2.12493 116. RY*( 7) N 17 0.00022 0.78924 117. RY*( 8) N 17 0.00022 0.78924 118. RY*( 9) N 17 0.00022 0.78924 119. RY*( 10) N 17 0.00000 3.84435 120. BD*( 1) C 1 - H 2 0.00459 0.27783 121. BD*( 1) C 1 - H 3 0.00459 0.27783 122. BD*( 1) C 1 - H 4 0.00459 0.27783 123. BD*( 1) C 1 - N 17 0.01804 0.06155 124. BD*( 1) C 5 - H 6 0.00459 0.27783 125. BD*( 1) C 5 - H 7 0.00459 0.27783 126. BD*( 1) C 5 - H 8 0.00459 0.27783 127. BD*( 1) C 5 - N 17 0.01804 0.06155 128. BD*( 1) C 9 - H 10 0.00459 0.27783 129. BD*( 1) C 9 - H 11 0.00459 0.27783 130. BD*( 1) C 9 - H 12 0.00459 0.27783 131. BD*( 1) C 9 - N 17 0.01804 0.06155 132. BD*( 1) C 13 - H 14 0.00459 0.27783 133. BD*( 1) C 13 - H 15 0.00459 0.27783 134. BD*( 1) C 13 - H 16 0.00459 0.27783 135. BD*( 1) C 13 - N 17 0.01804 0.06155 ------------------------------- Total Lewis 41.82962 ( 99.5943%) Valence non-Lewis 0.12717 ( 0.3028%) Rydberg non-Lewis 0.04321 ( 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 --- -0.0016 -0.0014 -0.0013 34.5756 34.5756 34.5756 Low frequencies --- 216.7144 316.0577 316.0577 Diagonal vibrational polarizability: 1.3864664 1.3864664 1.3864664 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 -- 216.7144 315.9830 315.9830 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0279 0.0608 0.0608 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 2 1 0.20 0.00 -0.20 -0.22 0.03 0.21 0.28 0.02 -0.28 3 1 -0.20 0.20 0.00 0.18 -0.18 0.00 -0.30 0.30 -0.01 4 1 0.00 -0.20 0.20 -0.03 0.22 -0.21 -0.02 -0.27 0.27 5 6 0.00 0.00 0.00 0.02 -0.02 0.00 -0.01 0.01 0.00 6 1 -0.20 0.00 -0.20 0.21 -0.03 0.21 0.28 0.02 0.28 7 1 0.20 -0.20 0.00 -0.18 0.18 0.00 -0.30 0.30 0.01 8 1 0.00 0.20 0.20 0.03 -0.21 -0.21 -0.02 -0.27 -0.27 9 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.01 -0.01 -0.02 10 1 0.00 -0.20 -0.20 -0.03 -0.22 -0.21 0.02 0.03 0.03 11 1 -0.20 0.00 0.20 -0.22 -0.03 0.21 0.07 -0.02 -0.08 12 1 0.20 0.20 0.00 0.18 0.18 0.00 -0.05 -0.06 -0.04 13 6 0.00 0.00 0.00 0.02 0.02 0.00 0.01 -0.01 0.02 14 1 0.00 0.20 -0.20 0.03 0.22 -0.21 0.02 0.03 -0.03 15 1 0.20 0.00 0.20 0.22 0.03 0.21 0.07 -0.02 0.08 16 1 -0.20 -0.20 0.00 -0.18 -0.18 0.00 -0.05 -0.06 0.04 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 315.9830 363.4093 363.4093 Red. masses -- 1.0333 2.3577 2.3577 Frc consts -- 0.0608 0.1835 0.1835 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.13 0.01 0.12 -0.07 0.14 -0.08 2 1 0.03 -0.02 -0.03 -0.17 0.01 0.17 0.01 0.30 0.00 3 1 -0.06 0.05 0.04 -0.09 0.10 0.25 -0.15 0.14 -0.16 4 1 -0.02 -0.07 0.08 -0.26 -0.08 0.07 -0.14 0.15 -0.15 5 6 -0.01 -0.01 -0.02 0.13 -0.01 0.12 0.07 -0.14 -0.08 6 1 0.03 -0.02 0.03 0.17 -0.01 0.17 -0.01 -0.30 0.00 7 1 -0.06 0.05 -0.04 0.09 -0.10 0.25 0.15 -0.14 -0.16 8 1 -0.02 -0.07 -0.08 0.26 0.08 0.07 0.14 -0.15 -0.15 9 6 0.01 0.01 0.00 0.13 0.01 -0.12 0.07 0.14 0.08 10 1 0.02 -0.28 -0.28 0.26 -0.08 -0.07 0.14 0.15 0.15 11 1 -0.27 0.02 0.27 0.17 0.01 -0.17 -0.01 0.30 0.00 12 1 0.30 0.30 -0.01 0.09 0.10 -0.25 0.15 0.14 0.16 13 6 0.01 0.01 0.00 -0.13 -0.01 -0.12 -0.07 -0.14 0.08 14 1 0.02 -0.28 0.28 -0.26 0.08 -0.07 -0.14 -0.15 0.15 15 1 -0.27 0.02 -0.27 -0.17 -0.01 -0.17 0.01 -0.30 0.00 16 1 0.30 0.30 0.01 -0.09 -0.10 -0.25 -0.15 -0.14 0.16 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 457.6715 457.6715 457.6715 Red. masses -- 2.3731 2.3731 2.3731 Frc consts -- 0.2929 0.2929 0.2929 IR Inten -- 0.2626 0.2626 0.2626 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.15 0.06 -0.09 0.02 -0.13 0.11 -0.01 -0.07 2 1 0.14 0.28 0.12 0.03 0.22 -0.04 0.16 -0.06 -0.17 3 1 -0.01 0.15 -0.02 -0.20 0.00 -0.26 0.07 -0.15 -0.24 4 1 0.00 0.16 -0.01 -0.13 0.06 -0.21 0.34 0.13 0.02 5 6 -0.09 -0.01 -0.09 -0.12 -0.02 0.12 -0.03 -0.16 0.04 6 1 -0.17 -0.02 -0.16 -0.04 0.15 0.03 -0.12 -0.32 0.13 7 1 -0.02 0.14 -0.30 -0.20 -0.01 0.19 0.06 -0.16 -0.05 8 1 -0.29 -0.15 -0.03 -0.19 -0.01 0.20 0.07 -0.15 -0.06 9 6 0.06 -0.16 0.06 0.13 0.02 0.09 0.06 0.00 -0.12 10 1 -0.01 -0.16 -0.02 0.26 -0.01 0.20 0.25 -0.14 -0.07 11 1 0.14 -0.29 0.12 0.05 0.21 -0.03 0.16 -0.04 -0.17 12 1 -0.02 -0.15 -0.03 0.21 0.06 0.13 -0.02 0.14 -0.33 13 6 -0.10 0.01 -0.09 0.09 0.05 -0.09 -0.08 0.15 0.09 14 1 -0.30 0.15 -0.02 0.19 0.06 -0.21 -0.02 0.14 0.03 15 1 -0.17 0.01 -0.16 -0.02 0.28 0.02 -0.12 0.22 0.14 16 1 -0.03 -0.14 -0.29 0.21 0.06 -0.20 -0.03 0.15 0.04 17 7 0.10 0.00 0.11 -0.02 -0.14 0.03 -0.11 0.03 0.10 10 11 12 A1 T2 T2 Frequencies -- 735.8982 943.1710 943.1710 Red. masses -- 4.0386 2.6877 2.6877 Frc consts -- 1.2886 1.4087 1.4087 IR Inten -- 0.0000 21.4191 21.4191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.07 0.01 -0.04 0.12 0.14 0.14 2 1 -0.15 -0.13 -0.15 -0.17 -0.28 -0.24 0.07 0.00 0.04 3 1 -0.15 -0.15 -0.13 0.08 -0.09 0.01 0.10 0.06 0.04 4 1 -0.13 -0.15 -0.15 0.22 0.09 0.19 0.14 0.14 0.16 5 6 0.15 0.15 -0.15 -0.06 0.02 0.04 0.02 0.04 -0.10 6 1 0.15 0.13 -0.15 -0.19 -0.29 0.24 0.16 0.09 -0.01 7 1 0.15 0.15 -0.13 0.11 -0.06 -0.05 -0.12 -0.17 0.24 8 1 0.13 0.15 -0.15 0.21 0.08 -0.19 0.22 0.23 -0.12 9 6 0.15 -0.15 0.15 0.10 -0.08 0.13 0.04 -0.11 0.06 10 1 0.13 -0.15 0.15 0.07 -0.15 0.03 0.21 -0.12 0.23 11 1 0.15 -0.13 0.15 0.22 -0.21 0.15 -0.11 0.22 -0.14 12 1 0.15 -0.15 0.13 -0.08 0.03 -0.14 0.17 -0.03 0.11 13 6 -0.15 0.15 0.15 0.11 -0.09 -0.14 -0.06 -0.01 -0.02 14 1 -0.13 0.15 0.15 0.06 -0.13 -0.04 0.29 -0.21 -0.19 15 1 -0.15 0.13 0.15 0.21 -0.20 -0.16 -0.02 0.14 0.18 16 1 -0.15 0.15 0.13 -0.05 0.00 0.10 -0.05 0.19 0.17 17 7 0.00 0.00 0.00 -0.12 0.20 0.02 -0.18 -0.09 -0.12 13 14 15 T2 T1 T1 Frequencies -- 943.1710 1080.2583 1080.2583 Red. masses -- 2.6877 1.1939 1.1939 Frc consts -- 1.4087 0.8209 0.8209 IR Inten -- 21.4191 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.04 0.00 0.05 -0.05 0.05 -0.05 0.00 2 1 0.16 0.12 0.00 -0.22 -0.23 -0.11 0.11 0.23 0.22 3 1 -0.21 -0.22 -0.30 0.22 0.11 0.23 -0.11 0.11 0.00 4 1 0.16 0.18 0.04 0.00 -0.11 0.11 -0.23 -0.11 -0.22 5 6 0.13 0.14 -0.10 0.00 0.05 0.05 -0.05 0.05 0.00 6 1 0.00 -0.03 -0.06 -0.22 -0.23 0.11 -0.11 -0.23 0.22 7 1 0.18 0.17 -0.18 0.22 0.11 -0.23 0.11 -0.11 0.00 8 1 0.01 0.02 -0.09 0.00 -0.11 -0.11 0.23 0.11 -0.22 9 6 -0.10 0.06 -0.02 0.00 -0.05 -0.05 0.05 0.05 0.00 10 1 0.21 -0.16 0.09 0.00 0.11 0.11 -0.23 0.11 -0.22 11 1 0.02 0.04 -0.13 -0.22 0.23 -0.11 0.11 -0.23 0.22 12 1 -0.16 0.24 -0.25 0.22 -0.11 0.23 -0.11 -0.11 0.00 13 6 0.07 -0.12 -0.04 0.00 -0.05 0.05 -0.05 -0.05 0.00 14 1 0.07 -0.01 -0.15 0.00 0.11 -0.11 0.23 -0.11 -0.22 15 1 -0.13 0.19 0.07 -0.22 0.23 0.11 -0.11 0.23 0.22 16 1 0.24 -0.15 -0.23 0.22 -0.11 -0.23 0.11 0.11 0.00 17 7 -0.10 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1080.2583 1187.7198 1187.7198 Red. masses -- 1.1939 1.3019 1.3019 Frc consts -- 0.8209 1.0821 1.0821 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.05 -0.03 0.07 -0.04 0.06 -0.01 -0.05 2 1 0.11 0.00 -0.11 -0.21 -0.25 -0.18 -0.09 0.03 0.13 3 1 -0.11 -0.22 -0.23 0.21 0.03 0.15 0.09 0.22 0.20 4 1 0.23 0.22 0.11 0.10 -0.02 0.18 -0.23 -0.22 -0.13 5 6 -0.05 0.00 -0.05 0.03 -0.07 -0.04 -0.06 0.01 -0.05 6 1 0.11 0.00 0.11 0.21 0.25 -0.18 0.09 -0.03 0.13 7 1 -0.11 -0.22 0.23 -0.21 -0.03 0.15 -0.09 -0.22 0.20 8 1 0.23 0.22 -0.11 -0.10 0.02 0.18 0.23 0.22 -0.13 9 6 0.05 0.00 -0.05 0.03 0.07 0.04 -0.06 -0.01 0.05 10 1 -0.23 0.22 -0.11 -0.10 -0.02 -0.18 0.23 -0.22 0.13 11 1 -0.11 0.00 0.11 0.21 -0.25 0.18 0.09 0.03 -0.13 12 1 0.11 -0.22 0.23 -0.21 0.03 -0.15 -0.09 0.22 -0.20 13 6 0.05 0.00 0.05 -0.03 -0.07 0.04 0.06 0.01 0.05 14 1 -0.23 0.22 0.11 0.10 0.02 -0.18 -0.23 0.22 0.13 15 1 -0.11 0.00 -0.11 -0.21 0.25 0.18 -0.09 -0.03 -0.13 16 1 0.11 -0.22 -0.23 0.21 -0.03 -0.15 0.09 -0.22 -0.20 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.6886 1305.6886 1305.6886 Red. masses -- 2.0708 2.0708 2.0708 Frc consts -- 2.0801 2.0801 2.0801 IR Inten -- 1.0690 1.0690 1.0690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.09 -0.04 0.09 -0.01 0.07 0.01 0.04 2 1 0.25 0.06 -0.13 -0.14 -0.23 -0.24 0.02 0.02 0.09 3 1 -0.16 -0.25 -0.23 0.23 -0.14 0.03 -0.09 0.06 -0.06 4 1 0.16 0.29 -0.01 0.13 0.00 0.26 -0.13 -0.04 -0.12 5 6 -0.04 0.00 0.07 -0.04 0.09 0.01 0.08 0.02 0.07 6 1 -0.12 -0.04 0.02 -0.15 -0.24 0.24 -0.22 -0.04 -0.17 7 1 0.14 0.05 -0.15 0.23 -0.13 -0.04 0.10 0.26 -0.19 8 1 0.05 -0.08 -0.10 0.13 -0.01 -0.27 -0.20 -0.28 0.05 9 6 -0.06 -0.01 0.08 -0.02 0.09 0.02 0.07 0.04 0.05 10 1 0.18 -0.26 0.08 0.02 -0.12 -0.15 -0.16 0.00 -0.23 11 1 0.19 0.02 -0.20 0.19 -0.20 0.09 0.11 -0.14 0.19 12 1 -0.07 0.27 -0.21 -0.19 0.01 -0.08 -0.21 -0.10 -0.09 13 6 -0.04 -0.04 0.08 -0.02 0.09 -0.01 0.09 0.03 0.06 14 1 0.08 0.11 -0.19 0.01 -0.12 0.15 -0.23 0.24 0.16 15 1 -0.19 0.13 0.09 0.18 -0.19 -0.10 -0.13 -0.07 -0.26 16 1 0.22 -0.02 -0.17 -0.18 0.00 0.07 -0.01 -0.29 -0.16 17 7 0.11 0.04 -0.19 0.07 -0.21 0.00 -0.18 -0.06 -0.12 22 23 24 T2 T2 T2 Frequencies -- 1455.8121 1455.8121 1455.8121 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4265 1.4265 1.4265 IR Inten -- 5.9125 5.9125 5.9125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 -0.01 -0.02 -0.02 0.03 0.02 0.03 2 1 0.17 0.34 0.16 0.04 0.13 0.08 -0.09 -0.19 -0.08 3 1 0.15 0.16 0.33 0.06 0.08 0.14 -0.11 -0.08 -0.20 4 1 0.34 0.17 0.15 0.12 0.04 0.06 -0.21 -0.09 -0.11 5 6 0.01 0.01 0.00 -0.04 -0.05 0.04 0.03 0.02 -0.02 6 1 -0.06 -0.08 0.02 0.17 0.37 -0.18 -0.08 -0.17 0.07 7 1 -0.03 -0.02 0.06 0.16 0.18 -0.36 -0.11 -0.07 0.19 8 1 -0.08 -0.06 0.03 0.36 0.17 -0.16 -0.19 -0.08 0.11 9 6 -0.04 0.04 -0.03 0.00 0.01 -0.01 -0.03 0.03 -0.04 10 1 0.31 -0.16 0.13 0.03 -0.01 0.01 0.27 -0.11 0.14 11 1 0.16 -0.32 0.15 0.00 -0.05 0.04 0.12 -0.26 0.12 12 1 0.13 -0.15 0.30 0.01 -0.04 0.05 0.14 -0.12 0.27 13 6 0.02 -0.01 -0.01 -0.03 0.04 0.03 -0.04 0.03 0.04 14 1 -0.11 0.07 0.05 0.27 -0.14 -0.12 0.29 -0.12 -0.15 15 1 -0.07 0.10 0.03 0.13 -0.29 -0.14 0.13 -0.28 -0.13 16 1 -0.05 0.03 0.09 0.12 -0.15 -0.28 0.15 -0.13 -0.29 17 7 -0.02 0.00 -0.04 -0.04 -0.01 0.02 -0.01 0.04 0.00 25 26 27 T1 T1 T1 Frequencies -- 1489.7907 1489.7907 1489.7907 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3647 1.3647 1.3647 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.02 0.00 0.02 -0.02 0.02 0.00 2 1 0.07 -0.14 -0.19 0.25 0.00 -0.25 0.19 0.14 -0.07 3 1 -0.07 0.19 0.14 0.19 -0.07 0.14 0.26 -0.25 0.00 4 1 0.00 0.25 -0.25 -0.14 0.07 -0.19 -0.14 -0.19 0.07 5 6 0.00 -0.02 -0.02 -0.02 0.00 -0.02 0.02 -0.02 0.00 6 1 0.07 -0.14 0.19 0.26 0.00 0.26 -0.19 -0.14 -0.07 7 1 -0.07 0.19 -0.14 0.19 -0.07 -0.14 -0.25 0.25 0.00 8 1 0.00 0.25 0.25 -0.14 0.07 0.19 0.14 0.19 0.07 9 6 0.00 0.02 0.02 0.02 0.00 -0.02 -0.02 -0.02 0.00 10 1 0.00 -0.25 -0.25 0.14 0.07 0.19 -0.14 0.19 0.07 11 1 0.07 0.14 -0.19 -0.26 0.00 0.25 0.19 -0.14 -0.07 12 1 -0.07 -0.19 0.14 -0.19 -0.07 -0.14 0.25 0.25 0.00 13 6 0.00 0.02 -0.02 0.02 0.00 0.02 0.02 0.02 0.00 14 1 0.00 -0.25 0.25 0.14 0.07 -0.19 0.14 -0.19 0.07 15 1 0.07 0.14 0.19 -0.25 0.00 -0.25 -0.19 0.14 -0.07 16 1 -0.07 -0.19 -0.14 -0.19 -0.07 0.14 -0.26 -0.25 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1504.1307 1504.1307 1509.3260 Red. masses -- 1.0342 1.0342 1.1746 Frc consts -- 1.3786 1.3786 1.5765 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.01 -0.02 0.01 -0.04 -0.04 -0.04 2 1 0.23 -0.03 -0.26 -0.12 -0.17 -0.03 0.11 0.24 0.11 3 1 0.16 -0.02 0.16 -0.21 0.26 0.06 0.11 0.11 0.24 4 1 -0.13 0.10 -0.22 0.11 0.24 -0.15 0.24 0.11 0.11 5 6 0.02 0.00 0.02 -0.01 0.02 0.01 0.04 0.04 -0.04 6 1 -0.23 0.03 -0.26 0.12 0.17 -0.03 -0.11 -0.24 0.11 7 1 -0.16 0.02 0.16 0.21 -0.26 0.06 -0.11 -0.11 0.24 8 1 0.13 -0.10 -0.22 -0.11 -0.24 -0.15 -0.24 -0.11 0.11 9 6 0.02 0.00 -0.02 -0.01 -0.02 -0.01 0.04 -0.04 0.04 10 1 0.13 0.10 0.22 -0.11 0.24 0.15 -0.24 0.11 -0.11 11 1 -0.23 -0.03 0.26 0.12 -0.17 0.03 -0.11 0.24 -0.11 12 1 -0.16 -0.02 -0.16 0.21 0.26 -0.06 -0.11 0.11 -0.24 13 6 -0.02 0.00 -0.02 0.01 0.02 -0.01 -0.04 0.04 0.04 14 1 -0.13 -0.10 0.22 0.11 -0.24 0.15 0.24 -0.11 -0.11 15 1 0.23 0.03 0.26 -0.12 0.17 0.03 0.11 -0.24 -0.11 16 1 0.16 0.02 -0.16 -0.21 -0.26 -0.06 0.11 -0.11 -0.24 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1534.6101 1534.6101 1534.6101 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4677 1.4677 1.4677 IR Inten -- 53.1835 53.1835 53.1835 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.02 -0.01 0.00 0.01 -0.01 -0.01 2 1 -0.16 0.14 0.30 -0.21 -0.13 0.09 -0.17 -0.12 0.05 3 1 -0.06 -0.15 -0.23 -0.24 0.21 -0.03 -0.20 0.17 -0.02 4 1 0.08 -0.24 0.31 0.17 0.16 0.00 0.13 0.13 -0.02 5 6 -0.01 -0.01 0.00 0.01 -0.02 -0.01 0.02 -0.01 0.01 6 1 0.09 -0.01 0.11 -0.05 -0.22 0.16 -0.29 -0.05 -0.25 7 1 0.07 -0.02 -0.06 -0.16 0.29 -0.15 -0.26 0.11 0.16 8 1 -0.07 0.02 0.09 0.08 0.31 0.24 0.20 0.01 -0.18 9 6 0.02 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.01 0.00 10 1 0.18 -0.03 0.14 0.01 0.27 0.28 0.14 -0.15 -0.03 11 1 -0.25 0.05 0.21 -0.06 -0.18 0.23 -0.17 0.13 0.05 12 1 -0.23 -0.12 -0.12 0.04 0.22 -0.19 -0.21 -0.19 -0.01 13 6 0.00 0.02 -0.01 -0.01 0.00 0.01 0.02 0.01 0.01 14 1 0.03 -0.29 0.26 -0.08 0.12 -0.04 0.21 -0.02 -0.17 15 1 0.00 0.20 0.19 0.09 -0.09 0.01 -0.30 0.06 -0.25 16 1 -0.10 -0.25 -0.17 0.12 0.14 0.02 -0.27 -0.12 0.16 17 7 0.02 0.03 -0.04 0.01 -0.04 -0.02 0.05 0.00 0.02 34 35 36 T2 T2 T2 Frequencies -- 3088.3671 3088.3671 3088.3671 Red. masses -- 1.0300 1.0300 1.0300 Frc consts -- 5.7885 5.7885 5.7885 IR Inten -- 1.0707 1.0707 1.0707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.01 0.01 0.01 2 1 0.16 -0.16 0.16 -0.17 0.18 -0.17 -0.17 0.18 -0.17 3 1 0.15 0.15 -0.16 -0.17 -0.17 0.18 -0.16 -0.16 0.17 4 1 -0.17 0.16 0.16 0.18 -0.17 -0.17 0.17 -0.16 -0.16 5 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 6 1 0.17 -0.18 -0.17 0.16 -0.17 -0.16 -0.17 0.18 0.17 7 1 0.17 0.17 0.18 0.16 0.16 0.17 -0.16 -0.16 -0.17 8 1 -0.18 0.17 -0.17 -0.17 0.16 -0.16 0.17 -0.16 0.16 9 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 10 1 -0.17 -0.16 0.16 0.18 0.17 -0.17 -0.17 -0.16 0.16 11 1 0.16 0.17 0.16 -0.17 -0.18 -0.17 0.16 0.17 0.16 12 1 0.16 -0.16 -0.17 -0.17 0.17 0.18 0.16 -0.16 -0.17 13 6 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 14 1 -0.18 -0.17 -0.17 -0.16 -0.15 -0.15 -0.17 -0.16 -0.16 15 1 0.17 0.18 -0.17 0.15 0.16 -0.15 0.17 0.18 -0.17 16 1 0.17 -0.17 0.18 0.16 -0.16 0.17 0.16 -0.16 0.17 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3095.5469 3190.3291 3190.3291 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8276 6.6490 6.6490 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 -0.03 0.03 0.03 0.00 -0.03 2 1 0.16 -0.17 0.16 -0.20 0.21 -0.20 0.01 0.00 0.00 3 1 0.16 0.16 -0.17 0.20 0.20 -0.21 -0.20 -0.20 0.21 4 1 -0.17 0.16 0.16 0.00 0.00 0.01 -0.21 0.20 0.20 5 6 0.01 0.01 -0.01 0.00 -0.03 -0.03 0.03 0.00 0.03 6 1 -0.16 0.17 0.16 -0.20 0.21 0.20 0.01 0.00 0.00 7 1 -0.16 -0.16 -0.17 0.20 0.20 0.21 -0.20 -0.20 -0.21 8 1 0.17 -0.16 0.16 0.00 0.00 -0.01 -0.21 0.20 -0.20 9 6 0.01 -0.01 0.01 0.00 0.03 0.03 -0.03 0.00 0.03 10 1 0.17 0.16 -0.16 0.00 0.01 0.00 0.21 0.20 -0.20 11 1 -0.16 -0.17 -0.16 -0.20 -0.21 -0.20 0.00 0.00 0.01 12 1 -0.16 0.16 0.17 0.20 -0.20 -0.21 0.20 -0.20 -0.21 13 6 -0.01 0.01 0.01 0.00 0.03 -0.03 -0.03 0.00 -0.03 14 1 -0.17 -0.16 -0.16 0.00 0.01 0.00 0.21 0.20 0.20 15 1 0.16 0.17 -0.16 -0.20 -0.21 0.20 0.00 0.00 -0.01 16 1 0.16 -0.16 0.17 0.20 -0.20 0.21 0.20 -0.20 0.21 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 E E Frequencies -- 3190.3291 3191.1638 3191.1638 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6490 6.6599 6.6599 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 -0.03 0.00 0.03 -0.02 0.04 -0.02 2 1 -0.20 0.21 -0.20 0.00 -0.01 0.01 0.23 -0.24 0.23 3 1 0.00 -0.01 0.00 0.19 0.20 -0.21 -0.13 -0.12 0.13 4 1 -0.21 0.20 0.20 0.21 -0.21 -0.20 0.11 -0.10 -0.11 5 6 -0.03 0.03 0.00 0.03 0.00 0.03 0.02 -0.04 -0.02 6 1 0.20 -0.21 -0.20 0.00 0.01 0.01 -0.23 0.24 0.23 7 1 -0.01 0.00 0.00 -0.19 -0.20 -0.21 0.13 0.12 0.13 8 1 0.21 -0.20 0.20 -0.21 0.21 -0.20 -0.11 0.10 -0.11 9 6 0.03 0.03 0.00 0.03 0.00 -0.03 0.02 0.04 0.02 10 1 -0.21 -0.20 0.20 -0.21 -0.21 0.20 -0.11 -0.10 0.11 11 1 -0.20 -0.21 -0.20 0.00 -0.01 -0.01 -0.23 -0.24 -0.23 12 1 0.01 0.00 0.00 -0.19 0.20 0.21 0.13 -0.12 -0.13 13 6 -0.03 -0.03 0.00 -0.03 0.00 -0.03 -0.02 -0.04 0.02 14 1 0.21 0.20 0.20 0.21 0.21 0.20 0.11 0.10 0.11 15 1 0.20 0.21 -0.20 0.00 0.01 -0.01 0.23 0.24 -0.23 16 1 0.00 -0.01 0.00 0.19 -0.20 0.21 -0.13 0.12 -0.13 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3195.2999 3195.2999 3195.2999 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6697 6.6697 6.6697 IR Inten -- 0.7813 0.7813 0.7813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 0.02 0.02 -0.04 -0.02 0.04 -0.02 2 1 0.11 -0.11 0.11 0.13 -0.13 0.12 0.23 -0.24 0.23 3 1 0.12 0.13 -0.13 -0.23 -0.23 0.24 -0.12 -0.11 0.12 4 1 0.24 -0.23 -0.23 -0.12 0.12 0.11 0.13 -0.12 -0.13 5 6 -0.04 0.02 -0.02 -0.02 -0.02 -0.04 -0.02 0.04 0.02 6 1 0.11 -0.12 -0.12 -0.12 0.12 0.11 0.23 -0.24 -0.23 7 1 0.11 0.12 0.12 0.23 0.23 0.24 -0.12 -0.11 -0.12 8 1 0.23 -0.22 0.22 0.13 -0.13 0.12 0.13 -0.12 0.13 9 6 -0.04 -0.02 0.02 0.02 -0.02 -0.04 0.02 0.04 0.02 10 1 0.25 0.23 -0.23 -0.12 -0.12 0.11 -0.12 -0.11 0.12 11 1 0.12 0.13 0.13 0.12 0.12 0.11 -0.23 -0.24 -0.23 12 1 0.12 -0.12 -0.12 -0.22 0.22 0.24 0.13 -0.12 -0.13 13 6 -0.04 -0.02 -0.02 -0.02 0.02 -0.04 0.02 0.04 -0.02 14 1 0.24 0.23 0.23 0.13 0.13 0.12 -0.12 -0.11 -0.12 15 1 0.12 0.13 -0.13 -0.12 -0.12 0.11 -0.22 -0.24 0.22 16 1 0.11 -0.11 0.11 0.23 -0.23 0.24 0.12 -0.11 0.12 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.85077 390.85077 390.85077 X 0.98776 0.00000 -0.15596 Y 0.15596 0.00000 0.98776 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22160 0.22160 0.22160 Rotational constants (GHZ): 4.61747 4.61747 4.61747 Zero-point vibrational energy 431979.2 (Joules/Mol) 103.24550 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 311.80 454.63 454.63 454.63 522.86 (Kelvin) 522.86 658.49 658.49 658.49 1058.79 1357.01 1357.01 1357.01 1554.25 1554.25 1554.25 1708.86 1708.86 1878.59 1878.59 1878.59 2094.59 2094.59 2094.59 2143.47 2143.47 2143.47 2164.11 2164.11 2171.58 2207.96 2207.96 2207.96 4443.47 4443.47 4443.47 4453.80 4590.17 4590.17 4590.17 4591.37 4591.37 4597.32 4597.32 4597.32 Zero-point correction= 0.164532 (Hartree/Particle) Thermal correction to Energy= 0.171013 Thermal correction to Enthalpy= 0.171957 Thermal correction to Gibbs Free Energy= 0.138163 Sum of electronic and zero-point Energies= -214.016795 Sum of electronic and thermal Energies= -214.010314 Sum of electronic and thermal Enthalpies= -214.009370 Sum of electronic and thermal Free Energies= -214.043164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.312 24.596 71.125 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.535 18.634 11.646 Vibration 1 0.646 1.816 1.986 Vibration 2 0.703 1.643 1.331 Vibration 3 0.703 1.643 1.331 Vibration 4 0.703 1.643 1.331 Vibration 5 0.737 1.548 1.107 Vibration 6 0.737 1.548 1.107 Vibration 7 0.816 1.344 0.773 Vibration 8 0.816 1.344 0.773 Vibration 9 0.816 1.344 0.773 Q Log10(Q) Ln(Q) Total Bot 0.281630D-63 -63.550320 -146.330021 Total V=0 0.134606D+13 12.129065 27.928205 Vib (Bot) 0.154114D-74 -74.812158 -172.261360 Vib (Bot) 1 0.913988D+00 -0.039060 -0.089938 Vib (Bot) 2 0.596335D+00 -0.224510 -0.516953 Vib (Bot) 3 0.596335D+00 -0.224510 -0.516953 Vib (Bot) 4 0.596335D+00 -0.224510 -0.516953 Vib (Bot) 5 0.503216D+00 -0.298246 -0.686736 Vib (Bot) 6 0.503216D+00 -0.298246 -0.686736 Vib (Bot) 7 0.372353D+00 -0.429046 -0.987914 Vib (Bot) 8 0.372353D+00 -0.429046 -0.987914 Vib (Bot) 9 0.372353D+00 -0.429046 -0.987914 Vib (V=0) 0.736593D+01 0.867228 1.996866 Vib (V=0) 1 0.154181D+01 0.188032 0.432959 Vib (V=0) 2 0.127821D+01 0.106603 0.245463 Vib (V=0) 3 0.127821D+01 0.106603 0.245463 Vib (V=0) 4 0.127821D+01 0.106603 0.245463 Vib (V=0) 5 0.120938D+01 0.082564 0.190111 Vib (V=0) 6 0.120938D+01 0.082564 0.190111 Vib (V=0) 7 0.112342D+01 0.050540 0.116373 Vib (V=0) 8 0.112342D+01 0.050540 0.116373 Vib (V=0) 9 0.112342D+01 0.050540 0.116373 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728923D+04 3.862682 8.894153 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020612 -0.000020612 -0.000020612 2 1 -0.000000093 0.000074274 -0.000000093 3 1 -0.000000093 -0.000000093 0.000074274 4 1 0.000074274 -0.000000093 -0.000000093 5 6 0.000020612 0.000020612 -0.000020612 6 1 0.000000093 -0.000074274 -0.000000093 7 1 0.000000093 0.000000093 0.000074274 8 1 -0.000074274 0.000000093 -0.000000093 9 6 0.000020612 -0.000020612 0.000020612 10 1 -0.000074274 -0.000000093 0.000000093 11 1 0.000000093 0.000074274 0.000000093 12 1 0.000000093 -0.000000093 -0.000074274 13 6 -0.000020612 0.000020612 0.000020612 14 1 0.000074274 0.000000093 0.000000093 15 1 -0.000000093 -0.000074274 0.000000093 16 1 -0.000000093 0.000000093 -0.000074274 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074274 RMS 0.000037390 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 --- 0.00179 0.00401 0.00401 0.00401 0.01091 Eigenvalues --- 0.01091 0.01729 0.01729 0.01729 0.05314 Eigenvalues --- 0.06415 0.06415 0.06415 0.06915 0.06915 Eigenvalues --- 0.06915 0.07931 0.07931 0.10848 0.10848 Eigenvalues --- 0.10848 0.11251 0.11251 0.11251 0.13278 Eigenvalues --- 0.13278 0.19526 0.19526 0.19526 0.23888 Eigenvalues --- 0.42323 0.42323 0.42323 0.61516 0.66962 Eigenvalues --- 0.66962 0.66962 0.77948 0.77948 0.77948 Eigenvalues --- 0.90671 0.90671 0.90671 0.94146 0.94146 Angle between quadratic step and forces= 37.52 degrees. ClnCor: largest displacement from symmetrization is 2.05D-10 for atom 14. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.64683 -0.00002 0.00000 0.00008 0.00008 1.64691 Y1 1.64683 -0.00002 0.00000 0.00008 0.00008 1.64691 Z1 1.64683 -0.00002 0.00000 0.00008 0.00008 1.64691 X2 2.82764 0.00000 0.00000 0.00032 0.00032 2.82796 Y2 0.44043 0.00007 0.00000 0.00074 0.00074 0.44116 Z2 2.82764 0.00000 0.00000 0.00032 0.00032 2.82796 X3 2.82764 0.00000 0.00000 0.00032 0.00032 2.82796 Y3 2.82764 0.00000 0.00000 0.00032 0.00032 2.82796 Z3 0.44043 0.00007 0.00000 0.00074 0.00074 0.44116 X4 0.44043 0.00007 0.00000 0.00074 0.00074 0.44116 Y4 2.82764 0.00000 0.00000 0.00032 0.00032 2.82796 Z4 2.82764 0.00000 0.00000 0.00032 0.00032 2.82796 X5 -1.64683 0.00002 0.00000 -0.00008 -0.00008 -1.64691 Y5 -1.64683 0.00002 0.00000 -0.00008 -0.00008 -1.64691 Z5 1.64683 -0.00002 0.00000 0.00008 0.00008 1.64691 X6 -2.82764 0.00000 0.00000 -0.00032 -0.00032 -2.82796 Y6 -0.44043 -0.00007 0.00000 -0.00074 -0.00074 -0.44116 Z6 2.82764 0.00000 0.00000 0.00032 0.00032 2.82796 X7 -2.82764 0.00000 0.00000 -0.00032 -0.00032 -2.82796 Y7 -2.82764 0.00000 0.00000 -0.00032 -0.00032 -2.82796 Z7 0.44043 0.00007 0.00000 0.00074 0.00074 0.44116 X8 -0.44043 -0.00007 0.00000 -0.00074 -0.00074 -0.44116 Y8 -2.82764 0.00000 0.00000 -0.00032 -0.00032 -2.82796 Z8 2.82764 0.00000 0.00000 0.00032 0.00032 2.82796 X9 -1.64683 0.00002 0.00000 -0.00008 -0.00008 -1.64691 Y9 1.64683 -0.00002 0.00000 0.00008 0.00008 1.64691 Z9 -1.64683 0.00002 0.00000 -0.00008 -0.00008 -1.64691 X10 -0.44043 -0.00007 0.00000 -0.00074 -0.00074 -0.44116 Y10 2.82764 0.00000 0.00000 0.00032 0.00032 2.82796 Z10 -2.82764 0.00000 0.00000 -0.00032 -0.00032 -2.82796 X11 -2.82764 0.00000 0.00000 -0.00032 -0.00032 -2.82796 Y11 0.44043 0.00007 0.00000 0.00074 0.00074 0.44116 Z11 -2.82764 0.00000 0.00000 -0.00032 -0.00032 -2.82796 X12 -2.82764 0.00000 0.00000 -0.00032 -0.00032 -2.82796 Y12 2.82764 0.00000 0.00000 0.00032 0.00032 2.82796 Z12 -0.44043 -0.00007 0.00000 -0.00074 -0.00074 -0.44116 X13 1.64683 -0.00002 0.00000 0.00008 0.00008 1.64691 Y13 -1.64683 0.00002 0.00000 -0.00008 -0.00008 -1.64691 Z13 -1.64683 0.00002 0.00000 -0.00008 -0.00008 -1.64691 X14 0.44043 0.00007 0.00000 0.00074 0.00074 0.44116 Y14 -2.82764 0.00000 0.00000 -0.00032 -0.00032 -2.82796 Z14 -2.82764 0.00000 0.00000 -0.00032 -0.00032 -2.82796 X15 2.82764 0.00000 0.00000 0.00032 0.00032 2.82796 Y15 -0.44043 -0.00007 0.00000 -0.00074 -0.00074 -0.44116 Z15 -2.82764 0.00000 0.00000 -0.00032 -0.00032 -2.82796 X16 2.82764 0.00000 0.00000 0.00032 0.00032 2.82796 Y16 -2.82764 0.00000 0.00000 -0.00032 -0.00032 -2.82796 Z16 -0.44043 -0.00007 0.00000 -0.00074 -0.00074 -0.44116 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000735 0.001800 YES RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-3.176953D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-015|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| XC2017|09-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity||NH4+ frequemcy||1,1|C,0.871465,0.871465,0.871465|H,1.496324, 0.233064,1.496324|H,1.496324,1.496324,0.233064|H,0.233064,1.496324,1.4 96324|C,-0.871465,-0.871465,0.871465|H,-1.496324,-0.233064,1.496324|H, -1.496324,-1.496324,0.233064|H,-0.233064,-1.496324,1.496324|C,-0.87146 5,0.871465,-0.871465|H,-0.233064,1.496324,-1.496324|H,-1.496324,0.2330 64,-1.496324|H,-1.496324,1.496324,-0.233064|C,0.871465,-0.871465,-0.87 1465|H,0.233064,-1.496324,-1.496324|H,1.496324,-0.233064,-1.496324|H,1 .496324,-1.496324,-0.233064|N,0.,0.,0.||Version=EM64W-G09RevD.01|State =1-A1|HF=-214.1813267|RMSD=2.162e-009|RMSF=3.739e-005|ZeroPoint=0.1645 322|Thermal=0.1710125|Dipole=0.,0.,0.|DipoleDeriv=0.1905257,0.1200515, 0.1200515,0.1200516,0.1905257,0.1200515,0.1200516,0.1200515,0.1905257, 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File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 13:51:07 2019.