Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9784. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mm1517\2nd Year Comp Inorganic\[N(CH3)4]+\mm_n4_freq.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 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=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- [N(CH3)4]+ frequency -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87147 0.87147 0.87147 H 0.23309 1.49634 1.49634 H 1.49634 0.23309 1.49634 H 1.49634 1.49634 0.23309 C -0.87147 -0.87147 0.87147 H -1.49634 -1.49634 0.23309 H -0.23309 -1.49634 1.49634 H -1.49634 -0.23309 1.49634 C -0.87147 0.87147 -0.87147 H -0.23309 1.49634 -1.49634 H -1.49634 0.23309 -1.49634 H -1.49634 1.49634 -0.23309 C 0.87147 -0.87147 -0.87147 H 0.23309 -1.49634 -1.49634 H 1.49634 -0.23309 -1.49634 H 1.49634 -1.49634 -0.23309 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 0.233089 1.496335 1.496335 3 1 0 1.496335 0.233089 1.496335 4 1 0 1.496335 1.496335 0.233089 5 6 0 -0.871465 -0.871465 0.871465 6 1 0 -1.496335 -1.496335 0.233089 7 1 0 -0.233089 -1.496335 1.496335 8 1 0 -1.496335 -0.233089 1.496335 9 6 0 -0.871465 0.871465 -0.871465 10 1 0 -0.233089 1.496335 -1.496335 11 1 0 -1.496335 0.233089 -1.496335 12 1 0 -1.496335 1.496335 -0.233089 13 6 0 0.871465 -0.871465 -0.871465 14 1 0 0.233089 -1.496335 -1.496335 15 1 0 1.496335 -0.233089 -1.496335 16 1 0 1.496335 -1.496335 -0.233089 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090160 0.000000 3 H 1.090160 1.786500 0.000000 4 H 1.090160 1.786500 1.786500 0.000000 5 C 2.464875 2.686444 2.686444 3.408882 0.000000 6 H 3.408882 3.680050 3.680050 4.232275 1.090160 7 H 2.686444 3.028761 2.445775 3.680050 1.090160 8 H 2.686444 2.445775 3.028761 3.680050 1.090160 9 C 2.464875 2.686444 3.408882 2.686444 2.464875 10 H 2.686444 3.028761 3.680050 2.445775 3.408882 11 H 3.408882 3.680050 4.232275 3.680050 2.686444 12 H 2.686444 2.445775 3.680050 3.028761 2.686444 13 C 2.464875 3.408882 2.686444 2.686444 2.464875 14 H 3.408882 4.232275 3.680050 3.680050 2.686444 15 H 2.686444 3.680050 3.028761 2.445775 3.408882 16 H 2.686444 3.680050 2.445775 3.028761 2.686444 17 N 1.509422 2.128936 2.128936 2.128936 1.509422 6 7 8 9 10 6 H 0.000000 7 H 1.786500 0.000000 8 H 1.786500 1.786500 0.000000 9 C 2.686444 3.408882 2.686444 0.000000 10 H 3.680050 4.232275 3.680050 1.090160 0.000000 11 H 2.445775 3.680050 3.028761 1.090160 1.786500 12 H 3.028761 3.680050 2.445775 1.090160 1.786500 13 C 2.686444 2.686444 3.408882 2.464875 2.686444 14 H 2.445775 3.028761 3.680050 2.686444 3.028761 15 H 3.680050 3.680050 4.232275 2.686444 2.445775 16 H 3.028761 2.445775 3.680050 3.408882 3.680050 17 N 2.128936 2.128936 2.128936 1.509422 2.128936 11 12 13 14 15 11 H 0.000000 12 H 1.786500 0.000000 13 C 2.686444 3.408882 0.000000 14 H 2.445775 3.680050 1.090160 0.000000 15 H 3.028761 3.680050 1.090160 1.786500 0.000000 16 H 3.680050 4.232275 1.090160 1.786500 1.786500 17 N 2.128936 2.128936 1.509422 2.128936 2.128936 16 17 16 H 0.000000 17 N 2.128936 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 0.233089 1.496335 1.496335 3 1 0 1.496335 0.233089 1.496335 4 1 0 1.496335 1.496335 0.233089 5 6 0 -0.871465 -0.871465 0.871465 6 1 0 -1.496335 -1.496335 0.233089 7 1 0 -0.233089 -1.496335 1.496335 8 1 0 -1.496335 -0.233089 1.496335 9 6 0 -0.871465 0.871465 -0.871465 10 1 0 -0.233089 1.496335 -1.496335 11 1 0 -1.496335 0.233089 -1.496335 12 1 0 -1.496335 1.496335 -0.233089 13 6 0 0.871465 -0.871465 -0.871465 14 1 0 0.233089 -1.496335 -1.496335 15 1 0 1.496335 -0.233089 -1.496335 16 1 0 1.496335 -1.496335 -0.233089 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174424 4.6174424 4.6174424 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 213.0903315811 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: 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) = -214.181284194 A.U. after 12 cycles NFock= 12 Conv=0.78D-09 -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=52710525. 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= 2.59D-02 3.15D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.91D-04 4.25D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.12D-06 6.39D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.75D-09 2.58D-05. 12 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-11 1.12D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.64D-14 4.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 47.61 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 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19646 -0.92556 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13301 -0.06863 -0.06662 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29164 0.29164 0.29164 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37131 0.44845 0.44845 0.44845 Alpha virt. eigenvalues -- 0.54824 0.54824 0.54824 0.62481 0.62481 Alpha virt. eigenvalues -- 0.62481 0.67852 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73002 0.73119 0.73119 0.73119 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27495 1.27495 1.27495 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58817 1.61880 1.61880 Alpha virt. eigenvalues -- 1.61880 1.63901 1.63901 1.69274 1.69274 Alpha virt. eigenvalues -- 1.69274 1.82227 1.82227 1.82227 1.83661 Alpha virt. eigenvalues -- 1.86859 1.86859 1.86859 1.90597 1.91322 Alpha virt. eigenvalues -- 1.91322 1.91322 1.92366 1.92366 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21820 2.21820 2.21820 Alpha virt. eigenvalues -- 2.40720 2.40720 2.44142 2.44142 2.44142 Alpha virt. eigenvalues -- 2.47243 2.47845 2.47845 2.47845 2.66410 Alpha virt. eigenvalues -- 2.66410 2.66410 2.71267 2.71267 2.75278 Alpha virt. eigenvalues -- 2.75278 2.75278 2.95984 3.03761 3.03761 Alpha virt. eigenvalues -- 3.03761 3.20526 3.20526 3.20526 3.23327 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32455 3.32455 3.96324 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33175 4.33175 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 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 -0.00037 -0.00021 -0.00021 -0.00021 4 2PY -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 5 2PZ -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00160 0.00002 0.00002 -0.00018 8 3PY 0.00004 0.00002 0.00160 0.00002 -0.00018 9 3PZ 0.00004 0.00002 0.00002 0.00160 -0.00018 10 4XX 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 11 4YY 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 13 4XY 0.00010 -0.00008 -0.00008 0.00003 0.00001 14 4XZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 15 4YZ 0.00010 0.00003 -0.00008 -0.00008 0.00001 16 2 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 17 2S -0.00004 0.00196 0.00096 0.00096 0.00108 18 3PX 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 19 3PY 0.00004 0.00002 -0.00002 0.00009 0.00004 20 3PZ 0.00004 0.00002 0.00009 -0.00002 0.00004 21 3 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 22 2S -0.00004 0.00096 0.00196 0.00096 0.00108 23 3PX 0.00004 -0.00002 0.00002 0.00009 0.00004 24 3PY 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 25 3PZ 0.00004 0.00009 0.00002 -0.00002 0.00004 26 4 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 27 2S -0.00004 0.00096 0.00096 0.00196 0.00108 28 3PX 0.00004 -0.00002 0.00009 0.00002 0.00004 29 3PY 0.00004 0.00009 -0.00002 0.00002 0.00004 30 3PZ 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 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 -0.00037 -0.00021 0.00021 0.00021 34 2PY 0.00016 -0.00021 -0.00037 0.00021 0.00021 35 2PZ -0.00016 0.00021 0.00021 -0.00037 -0.00021 36 3S -0.00017 0.00866 0.00866 -0.00866 -0.00552 37 3PX -0.00004 0.00160 0.00002 -0.00002 0.00018 38 3PY -0.00004 0.00002 0.00160 -0.00002 0.00018 39 3PZ 0.00004 -0.00002 -0.00002 0.00160 -0.00018 40 4XX 0.00010 0.00445 0.00436 -0.00436 -0.00457 41 4YY 0.00010 0.00436 0.00445 -0.00436 -0.00457 42 4ZZ 0.00010 0.00436 0.00436 -0.00445 -0.00457 43 4XY 0.00010 0.00008 0.00008 0.00003 0.00001 44 4XZ -0.00010 -0.00008 0.00003 0.00008 -0.00001 45 4YZ -0.00010 0.00003 -0.00008 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 -0.00002 0.00009 -0.00002 -0.00004 49 3PY -0.00004 0.00009 -0.00002 -0.00002 -0.00004 50 3PZ 0.00002 0.00008 0.00008 -0.00011 -0.00003 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 -0.00002 -0.00011 -0.00008 0.00008 0.00003 54 3PY -0.00004 0.00002 -0.00002 -0.00009 -0.00004 55 3PZ 0.00004 -0.00002 -0.00009 -0.00002 0.00004 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 -0.00004 -0.00002 0.00002 -0.00009 -0.00004 59 3PY -0.00002 -0.00008 -0.00011 0.00008 0.00003 60 3PZ 0.00004 -0.00009 -0.00002 -0.00002 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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 0.00062 0.00062 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 0.21394 107 2S 0.09195 0.10133 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 0.21394 112 2S 0.09195 0.10133 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 0.21394 117 2S 0.09195 0.10133 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 0.40081 123 2PX 0.00000 0.00000 0.53112 124 2PY 0.00000 0.00000 0.00000 0.53112 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53112 126 3S -0.03896 0.38780 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15964 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15964 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15964 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 0.18058 128 3PY 0.00000 0.00000 0.18058 129 3PZ 0.00000 0.00000 0.00000 0.18058 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 0.69481 3 2PX 0.69696 4 2PY 0.69696 5 2PZ 0.69696 6 3S 0.60777 7 3PX 0.27016 8 3PY 0.27016 9 3PZ 0.27016 10 4XX -0.01202 11 4YY -0.01202 12 4ZZ -0.01202 13 4XY 0.01189 14 4XZ 0.01189 15 4YZ 0.01189 16 2 H 1S 0.52577 17 2S 0.28074 18 3PX 0.00345 19 3PY 0.00421 20 3PZ 0.00421 21 3 H 1S 0.52577 22 2S 0.28074 23 3PX 0.00421 24 3PY 0.00345 25 3PZ 0.00421 26 4 H 1S 0.52577 27 2S 0.28074 28 3PX 0.00421 29 3PY 0.00421 30 3PZ 0.00345 31 5 C 1S 1.99207 32 2S 0.69481 33 2PX 0.69696 34 2PY 0.69696 35 2PZ 0.69696 36 3S 0.60777 37 3PX 0.27016 38 3PY 0.27016 39 3PZ 0.27016 40 4XX -0.01202 41 4YY -0.01202 42 4ZZ -0.01202 43 4XY 0.01189 44 4XZ 0.01189 45 4YZ 0.01189 46 6 H 1S 0.52577 47 2S 0.28074 48 3PX 0.00421 49 3PY 0.00421 50 3PZ 0.00345 51 7 H 1S 0.52577 52 2S 0.28074 53 3PX 0.00345 54 3PY 0.00421 55 3PZ 0.00421 56 8 H 1S 0.52577 57 2S 0.28074 58 3PX 0.00421 59 3PY 0.00345 60 3PZ 0.00421 61 9 C 1S 1.99207 62 2S 0.69481 63 2PX 0.69696 64 2PY 0.69696 65 2PZ 0.69696 66 3S 0.60777 67 3PX 0.27016 68 3PY 0.27016 69 3PZ 0.27016 70 4XX -0.01202 71 4YY -0.01202 72 4ZZ -0.01202 73 4XY 0.01189 74 4XZ 0.01189 75 4YZ 0.01189 76 10 H 1S 0.52577 77 2S 0.28074 78 3PX 0.00345 79 3PY 0.00421 80 3PZ 0.00421 81 11 H 1S 0.52577 82 2S 0.28074 83 3PX 0.00421 84 3PY 0.00345 85 3PZ 0.00421 86 12 H 1S 0.52577 87 2S 0.28074 88 3PX 0.00421 89 3PY 0.00421 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69481 93 2PX 0.69696 94 2PY 0.69696 95 2PZ 0.69696 96 3S 0.60777 97 3PX 0.27016 98 3PY 0.27016 99 3PZ 0.27016 100 4XX -0.01202 101 4YY -0.01202 102 4ZZ -0.01202 103 4XY 0.01189 104 4XZ 0.01189 105 4YZ 0.01189 106 14 H 1S 0.52577 107 2S 0.28074 108 3PX 0.00345 109 3PY 0.00421 110 3PZ 0.00421 111 15 H 1S 0.52577 112 2S 0.28074 113 3PX 0.00421 114 3PY 0.00345 115 3PZ 0.00421 116 16 H 1S 0.52577 117 2S 0.28074 118 3PX 0.00421 119 3PY 0.00421 120 3PZ 0.00345 121 17 N 1S 1.99176 122 2S 0.77960 123 2PX 0.82471 124 2PY 0.82471 125 2PZ 0.82471 126 3S 0.88673 127 3PX 0.41428 128 3PY 0.41428 129 3PZ 0.41428 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 4.928677 0.390122 0.390122 0.390122 -0.045922 0.003862 2 H 0.390122 0.499895 -0.023037 -0.023037 -0.002990 0.000010 3 H 0.390122 -0.023037 0.499895 -0.023037 -0.002990 0.000010 4 H 0.390122 -0.023037 -0.023037 0.499895 0.003862 -0.000192 5 C -0.045922 -0.002990 -0.002990 0.003862 4.928677 0.390122 6 H 0.003862 0.000010 0.000010 -0.000192 0.390122 0.499895 7 H -0.002990 -0.000389 0.003155 0.000010 0.390122 -0.023037 8 H -0.002990 0.003155 -0.000389 0.000010 0.390122 -0.023037 9 C -0.045922 -0.002990 0.003862 -0.002990 -0.045922 -0.002990 10 H -0.002990 -0.000389 0.000010 0.003155 0.003862 0.000010 11 H 0.003862 0.000010 -0.000192 0.000010 -0.002990 0.003155 12 H -0.002990 0.003155 0.000010 -0.000389 -0.002990 -0.000389 13 C -0.045922 0.003862 -0.002990 -0.002990 -0.045922 -0.002990 14 H 0.003862 -0.000192 0.000010 0.000010 -0.002990 0.003155 15 H -0.002990 0.000010 -0.000389 0.003155 0.003862 0.000010 16 H -0.002990 0.000010 0.003155 -0.000389 -0.002990 -0.000389 17 N 0.240685 -0.028838 -0.028838 -0.028838 0.240685 -0.028838 7 8 9 10 11 12 1 C -0.002990 -0.002990 -0.045922 -0.002990 0.003862 -0.002990 2 H -0.000389 0.003155 -0.002990 -0.000389 0.000010 0.003155 3 H 0.003155 -0.000389 0.003862 0.000010 -0.000192 0.000010 4 H 0.000010 0.000010 -0.002990 0.003155 0.000010 -0.000389 5 C 0.390122 0.390122 -0.045922 0.003862 -0.002990 -0.002990 6 H -0.023037 -0.023037 -0.002990 0.000010 0.003155 -0.000389 7 H 0.499895 -0.023037 0.003862 -0.000192 0.000010 0.000010 8 H -0.023037 0.499895 -0.002990 0.000010 -0.000389 0.003155 9 C 0.003862 -0.002990 4.928677 0.390122 0.390122 0.390122 10 H -0.000192 0.000010 0.390122 0.499895 -0.023037 -0.023037 11 H 0.000010 -0.000389 0.390122 -0.023037 0.499895 -0.023037 12 H 0.000010 0.003155 0.390122 -0.023037 -0.023037 0.499895 13 C -0.002990 0.003862 -0.045922 -0.002990 -0.002990 0.003862 14 H -0.000389 0.000010 -0.002990 -0.000389 0.003155 0.000010 15 H 0.000010 -0.000192 -0.002990 0.003155 -0.000389 0.000010 16 H 0.003155 0.000010 0.003862 0.000010 0.000010 -0.000192 17 N -0.028838 -0.028838 0.240685 -0.028838 -0.028838 -0.028838 13 14 15 16 17 1 C -0.045922 0.003862 -0.002990 -0.002990 0.240685 2 H 0.003862 -0.000192 0.000010 0.000010 -0.028838 3 H -0.002990 0.000010 -0.000389 0.003155 -0.028838 4 H -0.002990 0.000010 0.003155 -0.000389 -0.028838 5 C -0.045922 -0.002990 0.003862 -0.002990 0.240685 6 H -0.002990 0.003155 0.000010 -0.000389 -0.028838 7 H -0.002990 -0.000389 0.000010 0.003155 -0.028838 8 H 0.003862 0.000010 -0.000192 0.000010 -0.028838 9 C -0.045922 -0.002990 -0.002990 0.003862 0.240685 10 H -0.002990 -0.000389 0.003155 0.000010 -0.028838 11 H -0.002990 0.003155 -0.000389 0.000010 -0.028838 12 H 0.003862 0.000010 0.000010 -0.000192 -0.028838 13 C 4.928677 0.390122 0.390122 0.390122 0.240685 14 H 0.390122 0.499895 -0.023037 -0.023037 -0.028838 15 H 0.390122 -0.023037 0.499895 -0.023037 -0.028838 16 H 0.390122 -0.023037 -0.023037 0.499895 -0.028838 17 N 0.240685 -0.028838 -0.028838 -0.028838 6.780431 Mulliken charges: 1 1 C -0.195611 2 H 0.181630 3 H 0.181630 4 H 0.181630 5 C -0.195611 6 H 0.181630 7 H 0.181630 8 H 0.181630 9 C -0.195611 10 H 0.181630 11 H 0.181630 12 H 0.181630 13 C -0.195611 14 H 0.181630 15 H 0.181630 16 H 0.181630 17 N -0.397117 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349279 5 C 0.349279 9 C 0.349279 13 C 0.349279 17 N -0.397117 APT charges: 1 1 C 0.190803 2 H 0.049952 3 H 0.049952 4 H 0.049952 5 C 0.190803 6 H 0.049952 7 H 0.049952 8 H 0.049952 9 C 0.190803 10 H 0.049952 11 H 0.049952 12 H 0.049952 13 C 0.190803 14 H 0.049952 15 H 0.049952 16 H 0.049952 17 N -0.362632 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340658 5 C 0.340658 9 C 0.340658 13 C 0.340658 17 N -0.362632 Electronic spatial extent (au): = 447.1208 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= -25.8375 YY= -25.8375 ZZ= -25.8375 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= 0.9864 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0898 YYYY= -181.0898 ZZZZ= -181.0898 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9822 XXZZ= -53.9822 YYZZ= -53.9822 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130903315811D+02 E-N=-9.116412845288D+02 KE= 2.120120975985D+02 Symmetry A KE= 8.621764524771D+01 Symmetry B1 KE= 4.193148411692D+01 Symmetry B2 KE= 4.193148411692D+01 Symmetry B3 KE= 4.193148411692D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648805 21.960532 2 (T2)--O -10.414342 15.884877 3 (T2)--O -10.414342 15.884877 4 (T2)--O -10.414342 15.884877 5 (A1)--O -10.414323 15.880946 6 (A1)--O -1.196458 1.779467 7 (T2)--O -0.925559 1.425110 8 (T2)--O -0.925559 1.425110 9 (T2)--O -0.925559 1.425110 10 (A1)--O -0.807464 1.477465 11 (T2)--O -0.698965 1.209850 12 (T2)--O -0.698965 1.209850 13 (T2)--O -0.698965 1.209850 14 (E)--O -0.622467 1.005206 15 (E)--O -0.622467 1.005206 16 (T1)--O -0.580344 1.123507 17 (T1)--O -0.580344 1.123507 18 (T1)--O -0.580344 1.123507 19 (T2)--O -0.579342 1.322399 20 (T2)--O -0.579342 1.322399 21 (T2)--O -0.579342 1.322399 22 (A1)--V -0.133014 1.097716 23 (A1)--V -0.068625 1.894024 24 (T2)--V -0.066624 1.237273 25 (T2)--V -0.066624 1.237273 26 (T2)--V -0.066624 1.237273 27 (T2)--V -0.026308 1.422523 28 (T2)--V -0.026308 1.422523 29 (T2)--V -0.026308 1.422523 30 (E)--V -0.011622 0.925570 31 (E)--V -0.011622 0.925570 32 (T2)--V -0.004250 1.250896 33 (T2)--V -0.004250 1.250896 34 (T2)--V -0.004250 1.250896 35 (T1)--V 0.038871 1.082421 36 (T1)--V 0.038871 1.082421 37 (T1)--V 0.038871 1.082421 38 (T2)--V 0.291643 1.860664 39 (T2)--V 0.291643 1.860664 40 (T2)--V 0.291643 1.860664 41 (E)--V 0.296799 1.612219 42 (E)--V 0.296799 1.612219 43 (A1)--V 0.371315 2.562066 44 (T2)--V 0.448446 1.799439 45 (T2)--V 0.448446 1.799439 46 (T2)--V 0.448446 1.799439 47 (T2)--V 0.548238 2.690286 48 (T2)--V 0.548238 2.690286 49 (T2)--V 0.548238 2.690286 50 (T1)--V 0.624808 2.184678 51 (T1)--V 0.624808 2.184678 52 (T1)--V 0.624808 2.184678 53 (T1)--V 0.678518 2.038885 54 (T1)--V 0.678518 2.038885 55 (T1)--V 0.678518 2.038885 56 (A1)--V 0.679680 2.465463 57 (A1)--V 0.730024 2.008296 58 (T2)--V 0.731185 2.542693 59 (T2)--V 0.731185 2.542693 60 (T2)--V 0.731185 2.542693 61 (E)--V 0.738258 2.409642 62 (E)--V 0.738258 2.409642 63 (T2)--V 0.779163 2.515066 64 (T2)--V 0.779163 2.515066 65 (T2)--V 0.779163 2.515066 66 (E)--V 1.035902 2.366865 67 (E)--V 1.035902 2.366865 68 (T2)--V 1.274948 2.475872 69 (T2)--V 1.274948 2.475872 70 (T2)--V 1.274948 2.475872 71 (T1)--V 1.302846 2.559933 72 (T1)--V 1.302846 2.559933 73 (T1)--V 1.302846 2.559933 74 (A1)--V 1.588174 3.270584 75 (T2)--V 1.618795 3.118214 76 (T2)--V 1.618795 3.118214 77 (T2)--V 1.618795 3.118214 78 (E)--V 1.639006 2.948476 79 (E)--V 1.639006 2.948476 80 (T2)--V 1.692744 3.372715 81 (T2)--V 1.692744 3.372715 82 (T2)--V 1.692744 3.372715 83 (T1)--V 1.822274 2.892473 84 (T1)--V 1.822274 2.892473 85 (T1)--V 1.822274 2.892473 86 (A2)--V 1.836607 2.834268 87 (T2)--V 1.868590 3.234784 88 (T2)--V 1.868590 3.234784 89 (T2)--V 1.868590 3.234784 90 (A1)--V 1.905975 3.698747 91 (T1)--V 1.913223 3.202588 92 (T1)--V 1.913223 3.202588 93 (T1)--V 1.913223 3.202588 94 (E)--V 1.923662 3.138798 95 (E)--V 1.923662 3.138798 96 (T2)--V 2.104981 3.465582 97 (T2)--V 2.104981 3.465582 98 (T2)--V 2.104981 3.465582 99 (T1)--V 2.218197 3.347316 100 (T1)--V 2.218197 3.347316 101 (T1)--V 2.218197 3.347316 102 (E)--V 2.407201 3.679670 103 (E)--V 2.407201 3.679670 104 (T2)--V 2.441418 3.628029 105 (T2)--V 2.441418 3.628029 106 (T2)--V 2.441418 3.628029 107 (A1)--V 2.472426 3.568748 108 (T2)--V 2.478446 3.769084 109 (T2)--V 2.478446 3.769084 110 (T2)--V 2.478446 3.769084 111 (T1)--V 2.664102 3.788473 112 (T1)--V 2.664102 3.788473 113 (T1)--V 2.664102 3.788473 114 (E)--V 2.712671 4.020615 115 (E)--V 2.712671 4.020615 116 (T2)--V 2.752779 4.201834 117 (T2)--V 2.752779 4.201834 118 (T2)--V 2.752779 4.201834 119 (A1)--V 2.959841 4.909538 120 (T2)--V 3.037612 4.951386 121 (T2)--V 3.037612 4.951386 122 (T2)--V 3.037612 4.951386 123 (T1)--V 3.205258 5.056659 124 (T1)--V 3.205258 5.056659 125 (T1)--V 3.205258 5.056659 126 (T2)--V 3.233273 5.099096 127 (T2)--V 3.233273 5.099096 128 (T2)--V 3.233273 5.099096 129 (E)--V 3.324547 5.147198 130 (E)--V 3.324547 5.147198 131 (A1)--V 3.963242 10.541301 132 (A1)--V 4.311297 10.095365 133 (T2)--V 4.331753 10.115393 134 (T2)--V 4.331753 10.115393 135 (T2)--V 4.331753 10.115393 Total kinetic energy from orbitals= 2.120120975985D+02 Exact polarizability: 47.613 0.000 47.613 0.000 0.000 47.613 Approx polarizability: 63.537 0.000 63.537 0.000 0.000 63.537 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [N(CH3)4]+ frequency Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29165 2 C 1 S Val( 2S) 1.11516 -0.47637 3 C 1 S Ryd( 3S) 0.00132 1.10843 4 C 1 S Ryd( 4S) 0.00001 4.13163 5 C 1 px Val( 2p) 1.11810 -0.28835 6 C 1 px Ryd( 3p) 0.00313 0.48243 7 C 1 py Val( 2p) 1.11810 -0.28835 8 C 1 py Ryd( 3p) 0.00313 0.48243 9 C 1 pz Val( 2p) 1.11810 -0.28835 10 C 1 pz Ryd( 3p) 0.00313 0.48243 11 C 1 dxy Ryd( 3d) 0.00114 2.26508 12 C 1 dxz Ryd( 3d) 0.00114 2.26508 13 C 1 dyz Ryd( 3d) 0.00114 2.26508 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85425 15 C 1 dz2 Ryd( 3d) 0.00017 1.85425 16 H 2 S Val( 1S) 0.72993 -0.09191 17 H 2 S Ryd( 2S) 0.00050 0.47455 18 H 2 px Ryd( 2p) 0.00012 2.35338 19 H 2 py Ryd( 2p) 0.00019 2.37461 20 H 2 pz Ryd( 2p) 0.00019 2.37461 21 H 3 S Val( 1S) 0.72993 -0.09191 22 H 3 S Ryd( 2S) 0.00050 0.47455 23 H 3 px Ryd( 2p) 0.00019 2.37461 24 H 3 py Ryd( 2p) 0.00012 2.35338 25 H 3 pz Ryd( 2p) 0.00019 2.37461 26 H 4 S Val( 1S) 0.72993 -0.09191 27 H 4 S Ryd( 2S) 0.00050 0.47455 28 H 4 px Ryd( 2p) 0.00019 2.37461 29 H 4 py Ryd( 2p) 0.00019 2.37461 30 H 4 pz Ryd( 2p) 0.00012 2.35338 31 C 5 S Cor( 1S) 1.99947 -10.29165 32 C 5 S Val( 2S) 1.11516 -0.47637 33 C 5 S Ryd( 3S) 0.00132 1.10843 34 C 5 S Ryd( 4S) 0.00001 4.13163 35 C 5 px Val( 2p) 1.11810 -0.28835 36 C 5 px Ryd( 3p) 0.00313 0.48243 37 C 5 py Val( 2p) 1.11810 -0.28835 38 C 5 py Ryd( 3p) 0.00313 0.48243 39 C 5 pz Val( 2p) 1.11810 -0.28835 40 C 5 pz Ryd( 3p) 0.00313 0.48243 41 C 5 dxy Ryd( 3d) 0.00114 2.26508 42 C 5 dxz Ryd( 3d) 0.00114 2.26508 43 C 5 dyz Ryd( 3d) 0.00114 2.26508 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85425 45 C 5 dz2 Ryd( 3d) 0.00017 1.85425 46 H 6 S Val( 1S) 0.72993 -0.09191 47 H 6 S Ryd( 2S) 0.00050 0.47455 48 H 6 px Ryd( 2p) 0.00019 2.37461 49 H 6 py Ryd( 2p) 0.00019 2.37461 50 H 6 pz Ryd( 2p) 0.00012 2.35338 51 H 7 S Val( 1S) 0.72993 -0.09191 52 H 7 S Ryd( 2S) 0.00050 0.47455 53 H 7 px Ryd( 2p) 0.00012 2.35338 54 H 7 py Ryd( 2p) 0.00019 2.37461 55 H 7 pz Ryd( 2p) 0.00019 2.37461 56 H 8 S Val( 1S) 0.72993 -0.09191 57 H 8 S Ryd( 2S) 0.00050 0.47455 58 H 8 px Ryd( 2p) 0.00019 2.37461 59 H 8 py Ryd( 2p) 0.00012 2.35338 60 H 8 pz Ryd( 2p) 0.00019 2.37461 61 C 9 S Cor( 1S) 1.99947 -10.29165 62 C 9 S Val( 2S) 1.11516 -0.47637 63 C 9 S Ryd( 3S) 0.00132 1.10843 64 C 9 S Ryd( 4S) 0.00001 4.13163 65 C 9 px Val( 2p) 1.11810 -0.28835 66 C 9 px Ryd( 3p) 0.00313 0.48243 67 C 9 py Val( 2p) 1.11810 -0.28835 68 C 9 py Ryd( 3p) 0.00313 0.48243 69 C 9 pz Val( 2p) 1.11810 -0.28835 70 C 9 pz Ryd( 3p) 0.00313 0.48243 71 C 9 dxy Ryd( 3d) 0.00114 2.26508 72 C 9 dxz Ryd( 3d) 0.00114 2.26508 73 C 9 dyz Ryd( 3d) 0.00114 2.26508 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85425 75 C 9 dz2 Ryd( 3d) 0.00017 1.85425 76 H 10 S Val( 1S) 0.72993 -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 2.37461 80 H 10 pz Ryd( 2p) 0.00019 2.37461 81 H 11 S Val( 1S) 0.72993 -0.09191 82 H 11 S Ryd( 2S) 0.00050 0.47455 83 H 11 px Ryd( 2p) 0.00019 2.37461 84 H 11 py Ryd( 2p) 0.00012 2.35338 85 H 11 pz Ryd( 2p) 0.00019 2.37461 86 H 12 S Val( 1S) 0.72993 -0.09191 87 H 12 S Ryd( 2S) 0.00050 0.47455 88 H 12 px Ryd( 2p) 0.00019 2.37461 89 H 12 py Ryd( 2p) 0.00019 2.37461 90 H 12 pz Ryd( 2p) 0.00012 2.35338 91 C 13 S Cor( 1S) 1.99947 -10.29165 92 C 13 S Val( 2S) 1.11516 -0.47637 93 C 13 S Ryd( 3S) 0.00132 1.10843 94 C 13 S Ryd( 4S) 0.00001 4.13163 95 C 13 px Val( 2p) 1.11810 -0.28835 96 C 13 px Ryd( 3p) 0.00313 0.48243 97 C 13 py Val( 2p) 1.11810 -0.28835 98 C 13 py Ryd( 3p) 0.00313 0.48243 99 C 13 pz Val( 2p) 1.11810 -0.28835 100 C 13 pz Ryd( 3p) 0.00313 0.48243 101 C 13 dxy Ryd( 3d) 0.00114 2.26508 102 C 13 dxz Ryd( 3d) 0.00114 2.26508 103 C 13 dyz Ryd( 3d) 0.00114 2.26508 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85425 105 C 13 dz2 Ryd( 3d) 0.00017 1.85425 106 H 14 S Val( 1S) 0.72993 -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 2.37461 110 H 14 pz Ryd( 2p) 0.00019 2.37461 111 H 15 S Val( 1S) 0.72993 -0.09191 112 H 15 S Ryd( 2S) 0.00050 0.47455 113 H 15 px Ryd( 2p) 0.00019 2.37461 114 H 15 py Ryd( 2p) 0.00012 2.35338 115 H 15 pz Ryd( 2p) 0.00019 2.37461 116 H 16 S Val( 1S) 0.72993 -0.09191 117 H 16 S Ryd( 2S) 0.00050 0.47455 118 H 16 px Ryd( 2p) 0.00019 2.37461 119 H 16 py Ryd( 2p) 0.00019 2.37461 120 H 16 pz Ryd( 2p) 0.00012 2.35338 121 N 17 S Cor( 1S) 1.99950 -14.47975 122 N 17 S Val( 2S) 1.25378 -0.81910 123 N 17 S Ryd( 3S) 0.00062 1.57281 124 N 17 S Ryd( 4S) 0.00000 3.84416 125 N 17 px Val( 2p) 1.34530 -0.49709 126 N 17 px Ryd( 3p) 0.00024 0.77523 127 N 17 py Val( 2p) 1.34530 -0.49709 128 N 17 py Ryd( 3p) 0.00024 0.77523 129 N 17 pz Val( 2p) 1.34530 -0.49709 130 N 17 pz Ryd( 3p) 0.00024 0.77523 131 N 17 dxy Ryd( 3d) 0.00106 2.14135 132 N 17 dxz Ryd( 3d) 0.00106 2.14135 133 N 17 dyz Ryd( 3d) 0.00106 2.14135 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71279 135 N 17 dz2 Ryd( 3d) 0.00070 1.71279 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48342 1.99947 4.46946 0.01450 6.48342 H 2 0.26906 0.00000 0.72993 0.00100 0.73094 H 3 0.26906 0.00000 0.72993 0.00100 0.73094 H 4 0.26906 0.00000 0.72993 0.00100 0.73094 C 5 -0.48342 1.99947 4.46946 0.01450 6.48342 H 6 0.26906 0.00000 0.72993 0.00100 0.73094 H 7 0.26906 0.00000 0.72993 0.00100 0.73094 H 8 0.26906 0.00000 0.72993 0.00100 0.73094 C 9 -0.48342 1.99947 4.46946 0.01450 6.48342 H 10 0.26906 0.00000 0.72993 0.00100 0.73094 H 11 0.26906 0.00000 0.72993 0.00100 0.73094 H 12 0.26906 0.00000 0.72993 0.00100 0.73094 C 13 -0.48342 1.99947 4.46946 0.01450 6.48342 H 14 0.26906 0.00000 0.72993 0.00100 0.73094 H 15 0.26906 0.00000 0.72993 0.00100 0.73094 H 16 0.26906 0.00000 0.72993 0.00100 0.73094 N 17 -0.29508 1.99950 5.28968 0.00591 7.29508 ======================================================================= * Total * 1.00000 9.99736 31.92671 0.07593 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92671 ( 99.7710% of 32) Natural Minimal Basis 41.92407 ( 99.8192% of 42) Natural Rydberg Basis 0.07593 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- 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 41.82961 0.17039 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83226 ( 99.476% of 32) ================== ============================ Total Lewis 41.82961 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12716 ( 0.303% of 42) Rydberg non-Lewis 0.04323 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17039 ( 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 -0.5152 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 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -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 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 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 0.4844 0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 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 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 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 -0.5152 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 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 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 0.4844 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 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 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 0.1956 -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 -0.1956 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 0.0759 0.0759 0.0759 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 0.5762 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0941 0.0941 0.0941 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 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 -0.0202 0.0294 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 -0.0202 0.0294 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 0.0294 0.0294 -0.0202 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 -0.1956 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 -0.1956 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 0.0759 -0.0759 -0.0759 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 0.5762 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0941 -0.0941 -0.0941 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 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 -0.0294 -0.0202 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 0.0202 -0.0294 0.0294 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 -0.0294 0.0202 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 0.1956 -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 0.1956 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 -0.0759 0.0759 -0.0759 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 0.5762 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0941 0.0941 -0.0941 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 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 -0.1956 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 0.1956 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 -0.0759 -0.0759 0.0759 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 0.5762 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0941 -0.0941 0.0941 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 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( 5.75%)d16.38( 94.25%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9708 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.75%)d16.38( 94.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2390 0.9708 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.75%)d16.38( 94.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2390 0.0000 0.0000 0.0000 0.9708 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.2390 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2390 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 0.0000 0.0000 0.2390 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 0.5152 -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 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 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 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 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 -0.4844 -0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 123. (0.01803) 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 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 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 0.5152 -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 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 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 -0.4844 -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 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 127. (0.01803) 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. (0.01803) 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. (0.01803) 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 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.041 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 /124. BD*( 1) C 5 - H 6 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 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.041 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 /122. BD*( 1) C 1 - H 4 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 0.041 12. BD ( 1) C 9 - N 17 /121. BD*( 1) C 1 - H 3 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 /125. BD*( 1) C 5 - H 7 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 0.041 16. BD ( 1) C 13 - N 17 /120. BD*( 1) C 1 - H 2 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 /126. BD*( 1) C 5 - H 8 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 -0.71141 135(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71141 131(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71141 127(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90689 45(v),124(v),129(v),132(v) 88(v),66(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71141 123(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71141 131(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71141 135(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90689 23(v),122(v),128(v),133(v) 66(v),88(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71141 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71141 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71141 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90689 89(v),121(v),125(v),134(v) 44(v),22(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71141 123(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71141 127(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71141 131(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90689 67(v),120(v),126(v),130(v) 22(v),44(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29151 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29151 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29151 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29151 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 0.69105 23. RY*( 2) C 1 0.00304 0.69105 24. RY*( 3) C 1 0.00145 0.91445 25. RY*( 4) C 1 0.00027 0.83233 26. RY*( 5) C 1 0.00001 2.16129 27. RY*( 6) C 1 0.00001 2.16119 28. RY*( 7) C 1 0.00001 2.15991 29. RY*( 8) C 1 0.00001 1.83153 30. RY*( 9) C 1 0.00001 1.83152 31. RY*( 10) C 1 0.00000 3.88479 32. RY*( 1) H 2 0.00050 0.46984 33. RY*( 2) H 2 0.00006 2.17031 34. RY*( 3) H 2 0.00005 2.15984 35. RY*( 4) H 2 0.00000 2.77213 36. RY*( 1) H 3 0.00050 0.46984 37. RY*( 2) H 3 0.00006 2.17031 38. RY*( 3) H 3 0.00005 2.15984 39. RY*( 4) H 3 0.00000 2.77213 40. RY*( 1) H 4 0.00050 0.46984 41. RY*( 2) H 4 0.00006 2.17031 42. RY*( 3) H 4 0.00005 2.15984 43. RY*( 4) H 4 0.00000 2.77213 44. RY*( 1) C 5 0.00304 0.69105 45. RY*( 2) C 5 0.00304 0.69105 46. RY*( 3) C 5 0.00145 0.91445 47. RY*( 4) C 5 0.00027 0.83233 48. RY*( 5) C 5 0.00001 2.16129 49. RY*( 6) C 5 0.00001 2.16119 50. RY*( 7) C 5 0.00001 2.15991 51. RY*( 8) C 5 0.00001 1.83153 52. RY*( 9) C 5 0.00001 1.83152 53. RY*( 10) C 5 0.00000 3.88479 54. RY*( 1) H 6 0.00050 0.46984 55. RY*( 2) H 6 0.00006 2.17031 56. RY*( 3) H 6 0.00005 2.15984 57. RY*( 4) H 6 0.00000 2.77213 58. RY*( 1) H 7 0.00050 0.46984 59. RY*( 2) H 7 0.00006 2.17031 60. RY*( 3) H 7 0.00005 2.15984 61. RY*( 4) H 7 0.00000 2.77213 62. RY*( 1) H 8 0.00050 0.46984 63. RY*( 2) H 8 0.00006 2.17031 64. RY*( 3) H 8 0.00005 2.15984 65. RY*( 4) H 8 0.00000 2.77213 66. RY*( 1) C 9 0.00304 0.69105 67. RY*( 2) C 9 0.00304 0.69105 68. RY*( 3) C 9 0.00145 0.91445 69. RY*( 4) C 9 0.00027 0.83233 70. RY*( 5) C 9 0.00001 2.16129 71. RY*( 6) C 9 0.00001 2.16119 72. RY*( 7) C 9 0.00001 2.15991 73. RY*( 8) C 9 0.00001 1.83153 74. RY*( 9) C 9 0.00001 1.83152 75. RY*( 10) C 9 0.00000 3.88479 76. RY*( 1) H 10 0.00050 0.46984 77. RY*( 2) H 10 0.00006 2.17031 78. RY*( 3) H 10 0.00005 2.15984 79. RY*( 4) H 10 0.00000 2.77213 80. RY*( 1) H 11 0.00050 0.46984 81. RY*( 2) H 11 0.00006 2.17031 82. RY*( 3) H 11 0.00005 2.15984 83. RY*( 4) H 11 0.00000 2.77213 84. RY*( 1) H 12 0.00050 0.46984 85. RY*( 2) H 12 0.00006 2.17031 86. RY*( 3) H 12 0.00005 2.15984 87. RY*( 4) H 12 0.00000 2.77213 88. RY*( 1) C 13 0.00304 0.69105 89. RY*( 2) C 13 0.00304 0.69105 90. RY*( 3) C 13 0.00145 0.91445 91. RY*( 4) C 13 0.00027 0.83233 92. RY*( 5) C 13 0.00001 2.16129 93. RY*( 6) C 13 0.00001 2.16119 94. RY*( 7) C 13 0.00001 2.15991 95. RY*( 8) C 13 0.00001 1.83153 96. RY*( 9) C 13 0.00001 1.83152 97. RY*( 10) C 13 0.00000 3.88479 98. RY*( 1) H 14 0.00050 0.46984 99. RY*( 2) H 14 0.00006 2.17031 100. RY*( 3) H 14 0.00005 2.15984 101. RY*( 4) H 14 0.00000 2.77213 102. RY*( 1) H 15 0.00050 0.46984 103. RY*( 2) H 15 0.00006 2.17031 104. RY*( 3) H 15 0.00005 2.15984 105. RY*( 4) H 15 0.00000 2.77213 106. RY*( 1) H 16 0.00050 0.46984 107. RY*( 2) H 16 0.00006 2.17031 108. RY*( 3) H 16 0.00005 2.15984 109. RY*( 4) H 16 0.00000 2.77213 110. RY*( 1) N 17 0.00070 1.71279 111. RY*( 2) N 17 0.00070 1.71279 112. RY*( 3) N 17 0.00062 1.57251 113. RY*( 4) N 17 0.00058 2.12434 114. RY*( 5) N 17 0.00058 2.12434 115. RY*( 6) N 17 0.00058 2.12434 116. RY*( 7) N 17 0.00022 0.78997 117. RY*( 8) N 17 0.00022 0.78997 118. RY*( 9) N 17 0.00022 0.78997 119. RY*( 10) N 17 0.00000 3.84416 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 0.01803 0.06156 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 0.01803 0.06156 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 0.01803 0.06156 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 0.01803 0.06156 ------------------------------- Total Lewis 41.82961 ( 99.5943%) Valence non-Lewis 0.12716 ( 0.3028%) Rydberg non-Lewis 0.04323 ( 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 --- 0.0013 0.0013 0.0014 21.4206 21.4206 21.4206 Low frequencies --- 188.2035 292.4104 292.4104 Diagonal vibrational polarizability: 1.3979655 1.3979656 1.3979656 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 -- 188.2035 292.4098 292.4098 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0210 0.0520 0.0520 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 -0.01 -0.01 -0.01 -0.01 0.01 2 1 0.00 -0.20 0.20 0.04 -0.07 0.07 -0.01 -0.29 0.29 3 1 0.20 0.00 -0.20 0.09 -0.03 -0.08 0.27 -0.02 -0.26 4 1 -0.20 0.20 0.00 -0.04 0.04 -0.02 -0.28 0.27 0.03 5 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 -0.01 6 1 0.20 -0.20 0.00 0.27 -0.27 0.02 -0.09 0.08 -0.03 7 1 0.00 0.20 0.20 -0.01 0.29 0.29 -0.04 -0.07 -0.07 8 1 -0.20 0.00 -0.20 -0.28 0.03 -0.28 0.04 0.02 0.04 9 6 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.01 -0.01 10 1 0.00 -0.20 -0.20 0.01 0.29 0.29 0.04 -0.07 -0.07 11 1 -0.20 0.00 0.20 0.28 0.03 -0.27 -0.04 0.02 0.04 12 1 0.20 0.20 0.00 -0.27 -0.26 0.02 0.09 0.09 -0.03 13 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.01 -0.01 0.01 14 1 0.00 0.20 -0.20 -0.04 -0.07 0.07 0.01 -0.29 0.29 15 1 0.20 0.00 0.20 -0.09 -0.03 -0.09 -0.27 -0.02 -0.27 16 1 -0.20 -0.20 0.00 0.04 0.04 -0.02 0.28 0.28 0.03 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 -- 292.4098 361.8733 361.8733 Red. masses -- 1.0331 2.3477 2.3477 Frc consts -- 0.0520 0.1811 0.1811 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 0.00 -0.12 0.12 0.14 -0.07 -0.07 2 1 0.00 0.18 -0.18 0.00 -0.17 0.17 0.30 0.01 0.01 3 1 -0.21 -0.03 0.22 -0.09 -0.26 0.08 0.14 -0.15 -0.15 4 1 0.21 -0.22 0.03 0.09 -0.08 0.26 0.14 -0.15 -0.15 5 6 0.00 -0.02 -0.02 0.00 0.12 0.12 -0.14 0.07 -0.07 6 1 0.21 -0.21 -0.03 -0.09 0.08 0.26 -0.14 0.15 -0.15 7 1 0.00 0.18 0.18 0.00 0.17 0.17 -0.30 -0.01 0.01 8 1 -0.21 -0.03 -0.21 0.09 0.26 0.08 -0.14 0.15 -0.15 9 6 0.00 0.02 0.02 0.00 -0.12 -0.12 -0.14 -0.07 0.07 10 1 0.00 -0.18 -0.18 0.00 -0.17 -0.17 -0.30 0.01 -0.01 11 1 -0.21 0.03 0.22 0.09 -0.26 -0.08 -0.14 -0.15 0.15 12 1 0.21 0.22 0.03 -0.09 -0.08 -0.26 -0.14 -0.15 0.15 13 6 0.00 0.02 -0.02 0.00 0.12 -0.12 0.14 0.07 0.07 14 1 0.00 -0.18 0.18 0.00 0.17 -0.17 0.30 -0.01 -0.01 15 1 -0.21 0.03 -0.21 -0.09 0.26 -0.08 0.14 0.15 0.15 16 1 0.21 0.21 -0.03 0.09 0.08 -0.26 0.14 0.15 0.15 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 -- 456.2739 456.2739 456.2739 Red. masses -- 2.3669 2.3669 2.3669 Frc consts -- 0.2903 0.2903 0.2903 IR Inten -- 0.2508 0.2508 0.2508 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.09 0.16 0.04 0.04 0.01 0.12 0.12 2 1 0.01 -0.17 0.17 0.32 0.13 0.12 -0.16 0.03 0.03 3 1 -0.14 -0.30 0.02 0.16 -0.05 -0.06 0.00 0.19 0.20 4 1 0.15 -0.03 0.30 0.15 -0.05 -0.06 0.00 0.20 0.19 5 6 0.15 0.06 -0.06 0.00 -0.11 -0.07 -0.02 0.09 -0.13 6 1 0.16 -0.02 0.01 0.14 -0.07 -0.25 0.00 0.20 -0.25 7 1 0.28 0.13 -0.13 0.04 -0.17 -0.16 -0.22 -0.03 -0.04 8 1 0.15 -0.02 0.02 -0.14 -0.33 0.02 -0.06 0.14 -0.21 9 6 -0.15 0.06 -0.07 0.01 -0.07 -0.11 -0.02 -0.13 0.09 10 1 -0.28 0.13 -0.13 0.05 -0.17 -0.17 -0.22 -0.04 -0.03 11 1 -0.15 -0.02 0.01 0.15 -0.25 -0.07 0.00 -0.25 0.20 12 1 -0.16 -0.01 0.01 -0.13 0.02 -0.33 -0.06 -0.21 0.14 13 6 0.00 -0.09 0.09 -0.15 0.08 0.08 -0.05 -0.10 -0.10 14 1 0.00 -0.17 0.17 -0.23 0.13 0.12 -0.27 0.02 0.02 15 1 0.14 -0.30 0.03 -0.15 0.03 0.03 -0.06 -0.20 -0.21 16 1 -0.15 -0.02 0.30 -0.14 0.03 0.02 -0.06 -0.21 -0.20 17 7 0.00 0.11 -0.10 -0.03 0.10 0.11 0.15 0.02 0.02 10 11 12 A1 T2 T2 Frequencies -- 735.9463 940.8255 940.8255 Red. masses -- 4.0035 2.6865 2.6865 Frc consts -- 1.2776 1.4011 1.4011 IR Inten -- 0.0000 21.7769 21.7769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 0.12 0.14 0.14 0.00 -0.04 0.04 2 1 -0.14 -0.15 -0.15 0.13 0.14 0.14 0.00 0.09 -0.09 3 1 -0.15 -0.14 -0.15 0.09 0.04 0.06 0.22 0.26 0.14 4 1 -0.15 -0.15 -0.14 0.09 0.06 0.03 -0.22 -0.14 -0.26 5 6 0.15 0.15 -0.15 0.03 0.05 -0.10 0.14 0.10 -0.10 6 1 0.15 0.15 -0.14 -0.12 -0.16 0.23 0.10 0.19 -0.14 7 1 0.14 0.15 -0.15 0.21 0.23 -0.11 -0.12 -0.04 0.04 8 1 0.15 0.14 -0.15 0.18 0.11 -0.03 0.10 0.14 -0.19 9 6 0.15 -0.15 0.15 0.03 -0.10 0.04 -0.14 0.10 -0.10 10 1 0.14 -0.15 0.15 0.21 -0.11 0.23 0.12 -0.04 0.04 11 1 0.15 -0.14 0.15 -0.12 0.23 -0.16 -0.10 0.14 -0.19 12 1 0.15 -0.15 0.14 0.18 -0.03 0.11 -0.10 0.19 -0.14 13 6 -0.15 0.15 0.15 -0.07 -0.01 -0.01 0.00 -0.04 0.04 14 1 -0.14 0.15 0.15 0.29 -0.19 -0.19 0.00 0.09 -0.09 15 1 -0.15 0.14 0.15 -0.04 0.16 0.19 -0.22 0.26 0.14 16 1 -0.15 0.15 0.14 -0.04 0.19 0.16 0.22 -0.14 -0.26 17 7 0.00 0.00 0.00 -0.17 -0.11 -0.11 0.00 -0.17 0.17 13 14 15 T2 T1 T1 Frequencies -- 940.8255 1077.8020 1077.8020 Red. masses -- 2.6865 1.1940 1.1940 Frc consts -- 1.4011 0.8172 0.8172 IR Inten -- 21.7769 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.01 0.05 -0.05 0.00 -0.04 0.00 0.05 2 1 0.28 0.18 0.18 -0.24 -0.12 -0.22 0.22 0.21 0.10 3 1 -0.05 -0.16 -0.20 0.10 0.23 0.22 0.11 0.01 -0.10 4 1 -0.05 -0.20 -0.16 -0.10 0.12 0.01 -0.12 -0.21 -0.23 5 6 0.03 0.10 -0.04 -0.04 0.05 0.00 -0.05 0.00 -0.05 6 1 0.19 0.04 -0.13 0.11 -0.10 -0.01 -0.10 -0.22 0.23 7 1 0.19 0.09 -0.22 0.22 0.10 -0.21 0.24 0.22 -0.12 8 1 -0.14 -0.25 0.16 -0.12 -0.23 0.21 0.10 -0.01 0.12 9 6 0.03 -0.04 0.10 0.04 0.05 0.00 0.05 0.00 -0.05 10 1 0.19 -0.22 0.09 -0.22 0.10 -0.21 -0.24 0.22 -0.12 11 1 0.19 -0.14 0.04 0.12 -0.23 0.21 -0.10 -0.01 0.12 12 1 -0.14 0.16 -0.25 -0.11 -0.10 -0.01 0.11 -0.22 0.23 13 6 0.13 -0.14 -0.14 -0.05 -0.05 0.00 0.04 0.00 0.05 14 1 0.10 -0.13 -0.13 0.24 -0.12 -0.22 -0.22 0.21 0.10 15 1 0.10 -0.05 -0.08 -0.10 0.23 0.22 -0.11 0.01 -0.10 16 1 0.10 -0.08 -0.05 0.10 0.12 0.01 0.12 -0.21 -0.23 17 7 -0.16 0.12 0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1077.8020 1184.5152 1184.5152 Red. masses -- 1.1940 1.3049 1.3049 Frc consts -- 0.8172 1.0787 1.0787 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.05 0.07 -0.03 -0.03 0.00 0.06 -0.06 2 1 0.00 -0.11 0.11 -0.25 -0.20 -0.20 0.00 -0.11 0.11 3 1 -0.22 -0.23 -0.11 0.00 0.12 0.19 -0.23 -0.21 -0.11 4 1 0.22 0.11 0.23 0.00 0.19 0.12 0.23 0.11 0.21 5 6 0.00 0.05 0.05 -0.07 0.03 -0.03 0.00 -0.06 -0.06 6 1 0.22 0.11 -0.23 0.00 -0.19 0.12 -0.23 -0.11 0.21 7 1 0.00 -0.11 -0.11 0.25 0.20 -0.20 0.00 0.11 0.11 8 1 -0.22 -0.23 0.11 0.00 -0.12 0.19 0.23 0.21 -0.11 9 6 0.00 -0.05 -0.05 -0.07 -0.03 0.03 0.00 0.06 0.06 10 1 0.00 0.11 0.11 0.25 -0.20 0.20 0.00 -0.11 -0.11 11 1 -0.22 0.23 -0.11 0.00 0.12 -0.19 0.23 -0.21 0.11 12 1 0.22 -0.11 0.23 0.00 0.19 -0.12 -0.23 0.11 -0.21 13 6 0.00 -0.05 0.05 0.07 0.03 0.03 0.00 -0.06 0.06 14 1 0.00 0.11 -0.11 -0.25 0.20 0.20 0.00 0.11 -0.11 15 1 -0.22 0.23 0.11 0.00 -0.12 -0.19 -0.23 0.21 0.11 16 1 0.22 -0.11 -0.23 0.00 -0.19 -0.12 0.23 -0.11 -0.21 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 -- 1305.6887 1305.6887 1305.6887 Red. masses -- 2.0683 2.0683 2.0683 Frc consts -- 2.0775 2.0775 2.0775 IR Inten -- 1.0804 1.0804 1.0804 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.08 0.09 -0.04 -0.04 0.04 0.04 0.04 2 1 0.00 0.21 -0.21 -0.24 -0.21 -0.21 -0.05 -0.01 -0.01 3 1 0.28 0.20 0.08 -0.08 0.12 0.28 -0.01 -0.05 -0.01 4 1 -0.28 -0.07 -0.20 -0.07 0.28 0.12 -0.01 -0.01 -0.05 5 6 0.02 -0.06 0.06 0.08 -0.05 -0.03 0.05 0.05 0.07 6 1 -0.04 0.17 -0.11 -0.22 0.14 0.06 0.19 0.19 -0.21 7 1 -0.10 -0.11 0.11 -0.18 -0.02 0.26 -0.13 -0.27 -0.07 8 1 -0.04 0.11 -0.17 0.11 0.17 -0.23 -0.27 -0.13 -0.07 9 6 -0.02 -0.06 0.06 0.08 -0.03 -0.05 0.05 0.07 0.05 10 1 0.09 -0.11 0.11 -0.18 0.26 -0.02 -0.13 -0.07 -0.27 11 1 0.04 0.11 -0.17 -0.22 0.06 0.14 0.19 -0.21 0.19 12 1 0.04 0.17 -0.11 0.11 -0.23 0.17 -0.27 -0.07 -0.13 13 6 0.00 -0.08 0.08 0.07 -0.02 -0.02 0.07 0.05 0.05 14 1 0.00 0.21 -0.21 -0.13 0.08 0.08 -0.20 0.19 0.19 15 1 -0.28 0.20 0.08 -0.03 0.01 -0.09 -0.07 -0.13 -0.27 16 1 0.28 -0.08 -0.20 -0.03 -0.09 0.01 -0.07 -0.27 -0.13 17 7 0.00 0.16 -0.16 -0.18 0.09 0.09 -0.13 -0.13 -0.13 22 23 24 T2 T2 T2 Frequencies -- 1455.5554 1455.5554 1455.5554 Red. masses -- 1.1442 1.1442 1.1442 Frc consts -- 1.4282 1.4282 1.4282 IR Inten -- 5.4596 5.4596 5.4596 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.04 0.04 -0.03 -0.03 -0.03 2 1 0.00 0.02 -0.02 -0.34 -0.16 -0.16 0.23 0.10 0.10 3 1 0.02 0.01 0.00 -0.17 -0.33 -0.15 0.10 0.24 0.13 4 1 -0.02 0.00 -0.01 -0.17 -0.15 -0.33 0.10 0.13 0.24 5 6 0.05 0.04 -0.04 0.00 0.00 0.00 -0.03 -0.03 0.03 6 1 -0.17 -0.15 0.33 -0.02 0.00 0.01 0.10 0.13 -0.24 7 1 -0.34 -0.16 0.16 0.00 0.02 0.02 0.23 0.11 -0.11 8 1 -0.17 -0.33 0.15 0.02 0.01 0.00 0.10 0.24 -0.13 9 6 -0.05 0.04 -0.04 0.00 0.00 0.00 -0.03 0.03 -0.03 10 1 0.34 -0.16 0.16 0.00 0.02 0.02 0.23 -0.10 0.10 11 1 0.17 -0.33 0.15 -0.02 0.01 0.00 0.10 -0.24 0.13 12 1 0.17 -0.15 0.33 0.02 0.00 0.01 0.10 -0.13 0.24 13 6 0.00 0.00 0.00 -0.05 0.04 0.04 -0.03 0.03 0.03 14 1 0.00 0.02 -0.02 0.34 -0.16 -0.16 0.23 -0.11 -0.11 15 1 -0.02 0.01 0.00 0.17 -0.33 -0.15 0.10 -0.24 -0.13 16 1 0.02 0.00 -0.01 0.17 -0.15 -0.33 0.10 -0.13 -0.24 17 7 0.00 0.03 -0.03 0.00 0.03 0.03 -0.04 0.00 0.00 25 26 27 T1 T1 T1 Frequencies -- 1487.4676 1487.4676 1487.4676 Red. masses -- 1.0437 1.0437 1.0437 Frc consts -- 1.3605 1.3605 1.3605 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 -0.01 -0.01 0.02 -0.03 0.02 0.01 2 1 0.00 0.25 -0.25 -0.04 0.16 -0.19 -0.20 -0.12 -0.05 3 1 0.07 -0.14 -0.19 0.11 -0.08 -0.17 0.30 0.12 -0.20 4 1 -0.07 0.19 0.14 0.01 0.09 0.12 0.32 -0.25 0.08 5 6 0.00 -0.02 -0.02 -0.03 0.01 -0.02 0.01 -0.02 -0.01 6 1 -0.07 0.19 -0.14 0.30 -0.20 -0.12 -0.11 0.17 -0.08 7 1 0.00 0.25 0.25 -0.20 -0.05 0.12 0.04 0.19 0.16 8 1 0.07 -0.14 0.19 0.32 0.08 0.25 -0.01 -0.12 0.09 9 6 0.00 0.02 0.02 0.03 0.01 -0.02 -0.01 -0.02 -0.01 10 1 0.00 -0.25 -0.25 0.20 -0.05 0.12 -0.04 0.19 0.16 11 1 0.07 0.14 -0.19 -0.32 0.08 0.25 0.01 -0.12 0.09 12 1 -0.07 -0.19 0.14 -0.30 -0.20 -0.12 0.11 0.17 -0.08 13 6 0.00 0.02 -0.02 0.01 -0.01 0.02 0.03 0.02 0.01 14 1 0.00 -0.25 0.25 0.04 0.16 -0.19 0.20 -0.12 -0.05 15 1 0.07 0.14 0.19 -0.10 -0.08 -0.17 -0.30 0.12 -0.20 16 1 -0.07 -0.19 -0.14 -0.01 0.09 0.12 -0.32 -0.25 0.08 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 -- 1502.1951 1502.1951 1511.8447 Red. masses -- 1.0342 1.0342 1.1772 Frc consts -- 1.3750 1.3750 1.5853 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 -0.01 -0.01 -0.04 -0.04 -0.04 2 1 0.00 0.25 -0.25 0.17 0.08 0.08 0.24 0.11 0.11 3 1 0.06 -0.15 -0.19 -0.26 -0.09 0.18 0.11 0.24 0.11 4 1 -0.06 0.19 0.15 -0.26 0.18 -0.09 0.11 0.11 0.24 5 6 0.00 0.02 0.02 -0.02 0.01 -0.01 0.04 0.04 -0.04 6 1 0.06 -0.19 0.15 0.26 -0.18 -0.09 -0.11 -0.11 0.24 7 1 0.00 -0.25 -0.25 -0.17 -0.08 0.08 -0.24 -0.11 0.11 8 1 -0.06 0.15 -0.19 0.26 0.09 0.18 -0.11 -0.24 0.11 9 6 0.00 -0.02 -0.02 -0.02 -0.01 0.01 0.04 -0.04 0.04 10 1 0.00 0.25 0.25 -0.17 0.08 -0.08 -0.24 0.11 -0.11 11 1 -0.06 -0.15 0.19 0.26 -0.09 -0.18 -0.11 0.24 -0.11 12 1 0.06 0.19 -0.15 0.26 0.18 0.09 -0.11 0.11 -0.24 13 6 0.00 0.02 -0.02 0.02 0.01 0.01 -0.04 0.04 0.04 14 1 0.00 -0.25 0.25 0.17 -0.08 -0.08 0.24 -0.11 -0.11 15 1 0.06 0.15 0.19 -0.26 0.09 -0.18 0.11 -0.24 -0.11 16 1 -0.06 -0.19 -0.15 -0.26 -0.18 0.09 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 -- 1532.3456 1532.3456 1532.3456 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4638 1.4638 1.4638 IR Inten -- 53.3956 53.3956 53.3956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 0.02 -0.02 -0.01 0.00 0.00 2 1 -0.23 -0.11 -0.11 0.00 -0.29 0.29 -0.01 -0.01 -0.01 3 1 0.31 0.12 -0.20 -0.05 0.20 0.24 0.00 0.00 -0.01 4 1 0.31 -0.20 0.12 0.05 -0.24 -0.20 0.00 -0.01 0.00 5 6 -0.01 0.02 0.00 -0.01 0.00 0.00 0.01 0.01 0.02 6 1 0.24 -0.27 0.03 0.17 -0.12 -0.06 -0.10 -0.11 0.22 7 1 -0.15 -0.23 -0.09 -0.14 -0.07 0.07 0.10 -0.20 -0.29 8 1 0.18 0.19 0.00 0.17 0.06 0.12 -0.19 0.11 -0.29 9 6 -0.01 0.00 0.02 0.01 0.00 0.00 0.01 0.02 0.01 10 1 -0.15 -0.09 -0.23 0.14 -0.07 0.07 0.10 -0.29 -0.20 11 1 0.24 0.03 -0.27 -0.17 0.06 0.12 -0.10 0.22 -0.11 12 1 0.18 0.00 0.19 -0.17 -0.12 -0.06 -0.19 -0.29 0.11 13 6 0.00 -0.01 -0.01 0.00 0.02 -0.02 0.02 0.01 0.01 14 1 -0.08 0.03 0.03 0.00 -0.29 0.29 0.22 -0.10 -0.10 15 1 0.12 -0.05 0.07 0.05 0.20 0.24 -0.29 0.11 -0.19 16 1 0.12 0.07 -0.05 -0.05 -0.24 -0.20 -0.29 -0.19 0.11 17 7 -0.04 0.02 0.02 0.00 0.04 -0.04 0.03 0.03 0.03 34 35 36 T2 T2 T2 Frequencies -- 3087.5572 3087.5572 3087.5572 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7867 5.7867 5.7867 IR Inten -- 1.0648 1.0648 1.0648 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.02 0.02 -0.01 -0.01 -0.01 2 1 0.00 0.00 0.00 0.24 -0.23 -0.23 -0.18 0.17 0.17 3 1 0.01 -0.01 0.01 -0.23 0.25 -0.23 0.16 -0.17 0.16 4 1 0.00 0.00 0.00 -0.23 -0.23 0.25 0.16 0.16 -0.17 5 6 -0.02 -0.02 0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 6 1 0.23 0.23 0.24 0.01 0.01 0.01 0.16 0.16 0.17 7 1 -0.24 0.23 -0.23 0.00 0.00 0.00 -0.18 0.17 -0.17 8 1 0.23 -0.24 -0.23 0.00 0.00 0.00 0.16 -0.17 -0.16 9 6 0.02 -0.02 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 10 1 0.24 0.23 -0.23 0.00 0.00 0.00 -0.17 -0.17 0.17 11 1 -0.23 -0.25 -0.23 0.00 0.00 0.00 0.16 0.17 0.16 12 1 -0.23 0.23 0.25 -0.01 0.01 0.01 0.16 -0.16 -0.17 13 6 0.00 0.00 0.00 -0.02 0.02 0.02 -0.01 0.01 0.01 14 1 0.01 0.01 0.01 -0.24 -0.23 -0.23 -0.18 -0.17 -0.17 15 1 -0.01 -0.01 0.01 0.23 0.25 -0.23 0.16 0.17 -0.16 16 1 0.00 0.00 0.00 0.23 -0.23 0.25 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 -- 3095.8468 3188.7933 3188.7933 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8304 6.6427 6.6427 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 0.04 -0.03 0.00 2 1 -0.17 0.16 0.16 0.00 0.00 0.01 -0.23 0.22 0.22 3 1 0.16 -0.17 0.16 -0.20 0.21 -0.20 -0.20 0.21 -0.20 4 1 0.16 0.16 -0.17 0.20 0.20 -0.21 -0.01 -0.02 0.02 5 6 0.01 0.01 -0.01 0.00 -0.03 -0.03 -0.03 0.03 0.00 6 1 -0.16 -0.16 -0.17 0.20 0.20 0.21 -0.02 -0.01 -0.02 7 1 0.17 -0.16 0.16 0.00 0.00 -0.01 0.19 -0.18 0.18 8 1 -0.16 0.17 0.16 -0.20 0.21 0.20 0.20 -0.21 -0.20 9 6 0.01 -0.01 0.01 0.00 0.03 0.03 0.03 0.03 0.00 10 1 0.17 0.16 -0.16 0.00 0.01 0.00 -0.19 -0.18 0.18 11 1 -0.16 -0.17 -0.16 -0.20 -0.21 -0.20 -0.20 -0.21 -0.20 12 1 -0.16 0.16 0.17 0.20 -0.20 -0.21 0.02 -0.01 -0.02 13 6 -0.01 0.01 0.01 0.00 0.03 -0.03 -0.04 -0.03 0.00 14 1 -0.17 -0.16 -0.16 0.00 0.01 0.00 0.23 0.22 0.22 15 1 0.16 0.17 -0.16 -0.20 -0.21 0.20 0.20 0.21 -0.20 16 1 0.16 -0.16 0.17 0.20 -0.20 0.21 0.01 -0.02 0.02 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 -- 3188.7933 3189.6862 3189.6862 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6427 6.6543 6.6543 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.00 0.03 -0.03 -0.04 0.02 0.02 2 1 -0.19 0.18 0.18 0.00 0.01 -0.01 0.24 -0.23 -0.23 3 1 0.02 -0.02 0.01 0.20 -0.21 0.20 0.11 -0.12 0.12 4 1 -0.20 -0.20 0.21 -0.20 -0.20 0.21 0.11 0.12 -0.12 5 6 0.04 0.00 0.03 0.00 -0.03 -0.03 0.04 -0.02 0.02 6 1 -0.20 -0.20 -0.21 0.20 0.20 0.21 -0.11 -0.12 -0.12 7 1 -0.23 0.22 -0.22 0.00 -0.01 -0.01 -0.24 0.23 -0.23 8 1 -0.01 0.02 0.02 -0.20 0.21 0.20 -0.11 0.12 0.12 9 6 -0.04 0.00 0.03 0.00 0.03 0.03 0.04 0.02 -0.02 10 1 0.23 0.22 -0.22 0.00 0.01 0.01 -0.24 -0.23 0.23 11 1 0.01 0.02 0.02 -0.20 -0.21 -0.20 -0.11 -0.12 -0.12 12 1 0.20 -0.20 -0.21 0.20 -0.20 -0.21 -0.11 0.12 0.12 13 6 -0.03 0.00 -0.03 0.00 -0.03 0.03 -0.04 -0.02 -0.02 14 1 0.19 0.18 0.18 0.00 -0.01 0.01 0.24 0.23 0.23 15 1 -0.02 -0.02 0.01 0.20 0.21 -0.20 0.11 0.12 -0.12 16 1 0.20 -0.20 0.21 -0.20 0.20 -0.21 0.11 -0.12 0.12 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3194.5549 3194.5549 3194.5549 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6668 6.6668 6.6668 IR Inten -- 0.7934 0.7934 0.7934 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 -0.03 0.03 0.00 0.01 0.04 -0.04 2 1 0.24 -0.23 -0.23 0.17 -0.16 -0.16 -0.05 0.05 0.04 3 1 0.10 -0.11 0.11 0.16 -0.17 0.16 0.21 -0.22 0.21 4 1 0.13 0.14 -0.14 -0.02 -0.01 0.01 -0.25 -0.25 0.26 5 6 -0.04 0.02 -0.02 -0.01 0.04 0.03 -0.03 0.00 -0.03 6 1 0.11 0.12 0.12 -0.20 -0.20 -0.21 0.16 0.17 0.17 7 1 0.23 -0.22 0.22 0.06 -0.06 0.07 0.18 -0.17 0.17 8 1 0.11 -0.12 -0.12 0.26 -0.27 -0.26 -0.01 0.00 0.00 9 6 -0.04 -0.02 0.02 0.01 0.04 0.03 0.02 0.00 -0.03 10 1 0.25 0.24 -0.24 -0.06 -0.05 0.06 -0.15 -0.15 0.14 11 1 0.12 0.13 0.13 -0.26 -0.27 -0.25 0.02 0.02 0.02 12 1 0.12 -0.13 -0.13 0.21 -0.20 -0.21 -0.15 0.15 0.16 13 6 -0.04 -0.02 -0.02 0.03 0.03 0.00 -0.01 0.03 -0.04 14 1 0.24 0.23 0.23 -0.16 -0.15 -0.16 0.08 0.08 0.07 15 1 0.13 0.14 -0.14 -0.15 -0.16 0.16 -0.20 -0.20 0.19 16 1 0.10 -0.11 0.11 0.02 -0.01 0.01 0.26 -0.26 0.28 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 -- 390.85300 390.85300 390.85300 X 0.99850 0.00000 0.05472 Y -0.05472 0.00000 0.99850 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): 4.61744 4.61744 4.61744 Zero-point vibrational energy 431051.6 (Joules/Mol) 103.02381 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 270.78 420.71 420.71 420.71 520.65 (Kelvin) 520.65 656.48 656.48 656.48 1058.86 1353.64 1353.64 1353.64 1550.71 1550.71 1550.71 1704.25 1704.25 1878.59 1878.59 1878.59 2094.22 2094.22 2094.22 2140.13 2140.13 2140.13 2161.32 2161.32 2175.20 2204.70 2204.70 2204.70 4442.30 4442.30 4442.30 4454.23 4587.96 4587.96 4587.96 4589.24 4589.24 4596.25 4596.25 4596.25 Zero-point correction= 0.164179 (Hartree/Particle) Thermal correction to Energy= 0.170801 Thermal correction to Enthalpy= 0.171745 Thermal correction to Gibbs Free Energy= 0.137628 Sum of electronic and zero-point Energies= -214.017105 Sum of electronic and thermal Energies= -214.010483 Sum of electronic and thermal Enthalpies= -214.009539 Sum of electronic and thermal Free Energies= -214.043656 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.179 24.810 71.805 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.402 18.849 12.325 Vibration 1 0.633 1.856 2.245 Vibration 2 0.688 1.688 1.460 Vibration 3 0.688 1.688 1.460 Vibration 4 0.688 1.688 1.460 Vibration 5 0.736 1.551 1.114 Vibration 6 0.736 1.551 1.114 Vibration 7 0.815 1.347 0.777 Vibration 8 0.815 1.347 0.777 Vibration 9 0.815 1.347 0.777 Q Log10(Q) Ln(Q) Total Bot 0.496052D-63 -63.304473 -145.763936 Total V=0 0.163084D+13 12.212412 28.120119 Vib (Bot) 0.271447D-74 -74.566314 -171.695284 Vib (Bot) 1 0.106412D+01 0.026989 0.062145 Vib (Bot) 2 0.653129D+00 -0.185001 -0.425981 Vib (Bot) 3 0.653129D+00 -0.185001 -0.425981 Vib (Bot) 4 0.653129D+00 -0.185001 -0.425981 Vib (Bot) 5 0.505872D+00 -0.295959 -0.681471 Vib (Bot) 6 0.505872D+00 -0.295959 -0.681471 Vib (Bot) 7 0.373923D+00 -0.427218 -0.983706 Vib (Bot) 8 0.373923D+00 -0.427218 -0.983706 Vib (Bot) 9 0.373923D+00 -0.427218 -0.983706 Vib (V=0) 0.892424D+01 0.950571 2.188771 Vib (V=0) 1 0.167573D+01 0.224204 0.516250 Vib (V=0) 2 0.132254D+01 0.121410 0.279557 Vib (V=0) 3 0.132254D+01 0.121410 0.279557 Vib (V=0) 4 0.132254D+01 0.121410 0.279557 Vib (V=0) 5 0.121127D+01 0.083241 0.191670 Vib (V=0) 6 0.121127D+01 0.083241 0.191670 Vib (V=0) 7 0.112435D+01 0.050903 0.117209 Vib (V=0) 8 0.112435D+01 0.050903 0.117209 Vib (V=0) 9 0.112435D+01 0.050903 0.117209 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728929D+04 3.862685 8.894162 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015663 0.000015663 0.000015663 2 1 -0.000013701 -0.000003366 -0.000003366 3 1 -0.000003366 -0.000013701 -0.000003366 4 1 -0.000003366 -0.000003366 -0.000013701 5 6 -0.000015663 -0.000015663 0.000015663 6 1 0.000003366 0.000003366 -0.000013701 7 1 0.000013701 0.000003366 -0.000003366 8 1 0.000003366 0.000013701 -0.000003366 9 6 -0.000015663 0.000015663 -0.000015663 10 1 0.000013701 -0.000003366 0.000003366 11 1 0.000003366 -0.000013701 0.000003366 12 1 0.000003366 -0.000003366 0.000013701 13 6 0.000015663 -0.000015663 -0.000015663 14 1 -0.000013701 0.000003366 0.000003366 15 1 -0.000003366 0.000013701 0.000003366 16 1 -0.000003366 0.000003366 0.000013701 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015663 RMS 0.000010355 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 --- 0.00135 0.00346 0.00346 0.00346 0.01078 Eigenvalues --- 0.01078 0.01717 0.01717 0.01717 0.05296 Eigenvalues --- 0.06387 0.06387 0.06387 0.06875 0.06875 Eigenvalues --- 0.06875 0.07910 0.07910 0.10824 0.10824 Eigenvalues --- 0.10824 0.11215 0.11215 0.11215 0.13249 Eigenvalues --- 0.13249 0.19577 0.19577 0.19577 0.23928 Eigenvalues --- 0.42172 0.42172 0.42172 0.61848 0.67082 Eigenvalues --- 0.67082 0.67082 0.77909 0.77909 0.77909 Eigenvalues --- 0.90628 0.90628 0.90628 0.94101 0.94101 Angle between quadratic step and forces= 45.62 degrees. ClnCor: largest displacement from symmetrization is 1.22D-12 for atom 10. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.44D-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 0.00001 0.00001 1.64684 Y1 1.64683 0.00002 0.00000 0.00001 0.00001 1.64684 Z1 1.64683 0.00002 0.00000 0.00001 0.00001 1.64684 X2 0.44047 -0.00001 0.00000 -0.00015 -0.00015 0.44033 Y2 2.82766 0.00000 0.00000 -0.00006 -0.00006 2.82760 Z2 2.82766 0.00000 0.00000 -0.00006 -0.00006 2.82760 X3 2.82766 0.00000 0.00000 -0.00006 -0.00006 2.82760 Y3 0.44047 -0.00001 0.00000 -0.00015 -0.00015 0.44033 Z3 2.82766 0.00000 0.00000 -0.00006 -0.00006 2.82760 X4 2.82766 0.00000 0.00000 -0.00006 -0.00006 2.82760 Y4 2.82766 0.00000 0.00000 -0.00006 -0.00006 2.82760 Z4 0.44047 -0.00001 0.00000 -0.00015 -0.00015 0.44033 X5 -1.64683 -0.00002 0.00000 -0.00001 -0.00001 -1.64684 Y5 -1.64683 -0.00002 0.00000 -0.00001 -0.00001 -1.64684 Z5 1.64683 0.00002 0.00000 0.00001 0.00001 1.64684 X6 -2.82766 0.00000 0.00000 0.00006 0.00006 -2.82760 Y6 -2.82766 0.00000 0.00000 0.00006 0.00006 -2.82760 Z6 0.44047 -0.00001 0.00000 -0.00015 -0.00015 0.44033 X7 -0.44047 0.00001 0.00000 0.00015 0.00015 -0.44033 Y7 -2.82766 0.00000 0.00000 0.00006 0.00006 -2.82760 Z7 2.82766 0.00000 0.00000 -0.00006 -0.00006 2.82760 X8 -2.82766 0.00000 0.00000 0.00006 0.00006 -2.82760 Y8 -0.44047 0.00001 0.00000 0.00015 0.00015 -0.44033 Z8 2.82766 0.00000 0.00000 -0.00006 -0.00006 2.82760 X9 -1.64683 -0.00002 0.00000 -0.00001 -0.00001 -1.64684 Y9 1.64683 0.00002 0.00000 0.00001 0.00001 1.64684 Z9 -1.64683 -0.00002 0.00000 -0.00001 -0.00001 -1.64684 X10 -0.44047 0.00001 0.00000 0.00015 0.00015 -0.44033 Y10 2.82766 0.00000 0.00000 -0.00006 -0.00006 2.82760 Z10 -2.82766 0.00000 0.00000 0.00006 0.00006 -2.82760 X11 -2.82766 0.00000 0.00000 0.00006 0.00006 -2.82760 Y11 0.44047 -0.00001 0.00000 -0.00015 -0.00015 0.44033 Z11 -2.82766 0.00000 0.00000 0.00006 0.00006 -2.82760 X12 -2.82766 0.00000 0.00000 0.00006 0.00006 -2.82760 Y12 2.82766 0.00000 0.00000 -0.00006 -0.00006 2.82760 Z12 -0.44047 0.00001 0.00000 0.00015 0.00015 -0.44033 X13 1.64683 0.00002 0.00000 0.00001 0.00001 1.64684 Y13 -1.64683 -0.00002 0.00000 -0.00001 -0.00001 -1.64684 Z13 -1.64683 -0.00002 0.00000 -0.00001 -0.00001 -1.64684 X14 0.44047 -0.00001 0.00000 -0.00015 -0.00015 0.44033 Y14 -2.82766 0.00000 0.00000 0.00006 0.00006 -2.82760 Z14 -2.82766 0.00000 0.00000 0.00006 0.00006 -2.82760 X15 2.82766 0.00000 0.00000 -0.00006 -0.00006 2.82760 Y15 -0.44047 0.00001 0.00000 0.00015 0.00015 -0.44033 Z15 -2.82766 0.00000 0.00000 0.00006 0.00006 -2.82760 X16 2.82766 0.00000 0.00000 -0.00006 -0.00006 2.82760 Y16 -2.82766 0.00000 0.00000 0.00006 0.00006 -2.82760 Z16 -0.44047 0.00001 0.00000 0.00015 0.00015 -0.44033 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 0.000016 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000146 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.539574D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-037|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| MM1517|23-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity integral=grid=ultrafine||[N(CH3)4]+ frequency||1,1|C,0.871465 ,0.871465,0.871465|H,0.233089,1.496335,1.496335|H,1.496335,0.233089,1. 496335|H,1.496335,1.496335,0.233089|C,-0.871465,-0.871465,0.871465|H,- 1.496335,-1.496335,0.233089|H,-0.233089,-1.496335,1.496335|H,-1.496335 ,-0.233089,1.496335|C,-0.871465,0.871465,-0.871465|H,-0.233089,1.49633 5,-1.496335|H,-1.496335,0.233089,-1.496335|H,-1.496335,1.496335,-0.233 089|C,0.871465,-0.871465,-0.871465|H,0.233089,-1.496335,-1.496335|H,1. 496335,-0.233089,-1.496335|H,1.496335,-1.496335,-0.233089|N,0.,0.,0.|| Version=EM64W-G09RevD.01|State=1-A1|HF=-214.1812842|RMSD=7.774e-010|RM SF=1.036e-005|ZeroPoint=0.1641789|Thermal=0.1708008|Dipole=0.,0.,0.|Di poleDeriv=0.1908026,0.1201211,0.1201211,0.1201211,0.1908026,0.1201211, 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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 23 14:55:29 2019.