Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9184. 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 09-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jr817\Desktop\2ndyearlab\Nch34_symcorrected_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- [N(CH3)4]+ Frequency -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0. 0. 0. C 0.87143 0.87143 0.87143 H 1.49634 1.49634 0.23295 H 0.23295 1.49634 1.49634 H 1.49634 0.23295 1.49634 C -0.87143 -0.87143 0.87143 H -1.49634 -0.23295 1.49634 H -1.49634 -1.49634 0.23295 H -0.23295 -1.49634 1.49634 C 0.87143 -0.87143 -0.87143 H 0.23295 -1.49634 -1.49634 H 1.49634 -0.23295 -1.49634 H 1.49634 -1.49634 -0.23295 C -0.87143 0.87143 -0.87143 H -0.23295 1.49634 -1.49634 H -1.49634 0.23295 -1.49634 H -1.49634 1.49634 -0.23295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.871427 0.871427 0.871427 3 1 0 1.496336 1.496336 0.232946 4 1 0 0.232946 1.496336 1.496336 5 1 0 1.496336 0.232946 1.496336 6 6 0 -0.871427 -0.871427 0.871427 7 1 0 -1.496336 -0.232946 1.496336 8 1 0 -1.496336 -1.496336 0.232946 9 1 0 -0.232946 -1.496336 1.496336 10 6 0 0.871427 -0.871427 -0.871427 11 1 0 0.232946 -1.496336 -1.496336 12 1 0 1.496336 -0.232946 -1.496336 13 1 0 1.496336 -1.496336 -0.232946 14 6 0 -0.871427 0.871427 -0.871427 15 1 0 -0.232946 1.496336 -1.496336 16 1 0 -1.496336 0.232946 -1.496336 17 1 0 -1.496336 1.496336 -0.232946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509356 0.000000 3 H 2.128921 1.090266 0.000000 4 H 2.128921 1.090266 1.786703 0.000000 5 H 2.128921 1.090266 1.786703 1.786703 0.000000 6 C 1.509356 2.464768 3.408850 2.686346 2.686346 7 H 2.128921 2.686346 3.680035 2.445574 3.028719 8 H 2.128921 3.408850 4.232277 3.680035 3.680035 9 H 2.128921 2.686346 3.680035 3.028719 2.445574 10 C 1.509356 2.464768 2.686346 3.408850 2.686346 11 H 2.128921 3.408850 3.680035 4.232277 3.680035 12 H 2.128921 2.686346 2.445574 3.680035 3.028719 13 H 2.128921 2.686346 3.028719 3.680035 2.445574 14 C 1.509356 2.464768 2.686346 2.686346 3.408850 15 H 2.128921 2.686346 2.445574 3.028719 3.680035 16 H 2.128921 3.408850 3.680035 3.680035 4.232277 17 H 2.128921 2.686346 3.028719 2.445574 3.680035 6 7 8 9 10 6 C 0.000000 7 H 1.090266 0.000000 8 H 1.090266 1.786703 0.000000 9 H 1.090266 1.786703 1.786703 0.000000 10 C 2.464768 3.408850 2.686346 2.686346 0.000000 11 H 2.686346 3.680035 2.445574 3.028719 1.090266 12 H 3.408850 4.232277 3.680035 3.680035 1.090266 13 H 2.686346 3.680035 3.028719 2.445574 1.090266 14 C 2.464768 2.686346 2.686346 3.408850 2.464768 15 H 3.408850 3.680035 3.680035 4.232277 2.686346 16 H 2.686346 3.028719 2.445574 3.680035 2.686346 17 H 2.686346 2.445574 3.028719 3.680035 3.408850 11 12 13 14 15 11 H 0.000000 12 H 1.786703 0.000000 13 H 1.786703 1.786703 0.000000 14 C 2.686346 2.686346 3.408850 0.000000 15 H 3.028719 2.445574 3.680035 1.090266 0.000000 16 H 2.445574 3.028719 3.680035 1.090266 1.786703 17 H 3.680035 3.680035 4.232277 1.090266 1.786703 16 17 16 H 0.000000 17 H 1.786703 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.871427 0.871427 0.871427 3 1 0 1.496336 1.496336 0.232946 4 1 0 0.232946 1.496336 1.496336 5 1 0 1.496336 0.232946 1.496336 6 6 0 -0.871427 -0.871427 0.871427 7 1 0 -1.496336 -0.232946 1.496336 8 1 0 -1.496336 -1.496336 0.232946 9 1 0 -0.232946 -1.496336 1.496336 10 6 0 0.871427 -0.871427 -0.871427 11 1 0 0.232946 -1.496336 -1.496336 12 1 0 1.496336 -0.232946 -1.496336 13 1 0 1.496336 -1.496336 -0.232946 14 6 0 -0.871427 0.871427 -0.871427 15 1 0 -0.232946 1.496336 -1.496336 16 1 0 -1.496336 0.232946 -1.496336 17 1 0 -1.496336 1.496336 -0.232946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177313 4.6177313 4.6177313 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 213.0926472618 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181326408 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=52708985. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.60D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.93D-04 4.57D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.14D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.77D-09 2.60D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.10D-11 1.06D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.28D-14 4.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64881 -10.41438 -10.41438 -10.41438 -10.41437 Alpha occ. eigenvalues -- -1.19650 -0.92556 -0.92556 -0.92556 -0.80743 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69897 -0.62246 -0.62246 Alpha occ. eigenvalues -- -0.58032 -0.58032 -0.58032 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13306 -0.06861 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02632 -0.02632 -0.02632 -0.01167 -0.01167 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03884 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29163 0.29163 0.29163 0.29678 Alpha virt. eigenvalues -- 0.29678 0.37130 0.44839 0.44839 0.44839 Alpha virt. eigenvalues -- 0.54819 0.54819 0.54819 0.62478 0.62478 Alpha virt. eigenvalues -- 0.62478 0.67852 0.67852 0.67852 0.67955 Alpha virt. eigenvalues -- 0.72993 0.73110 0.73110 0.73110 0.73818 Alpha virt. eigenvalues -- 0.73818 0.77908 0.77908 0.77908 1.03588 Alpha virt. eigenvalues -- 1.03588 1.27499 1.27499 1.27499 1.30291 Alpha virt. eigenvalues -- 1.30291 1.30291 1.58816 1.61886 1.61886 Alpha virt. eigenvalues -- 1.61886 1.63902 1.63902 1.69276 1.69276 Alpha virt. eigenvalues -- 1.69276 1.82218 1.82218 1.82218 1.83656 Alpha virt. eigenvalues -- 1.86841 1.86841 1.86841 1.90600 1.91305 Alpha virt. eigenvalues -- 1.91305 1.91305 1.92352 1.92352 2.10489 Alpha virt. eigenvalues -- 2.10489 2.10489 2.21816 2.21816 2.21816 Alpha virt. eigenvalues -- 2.40713 2.40713 2.44136 2.44136 2.44136 Alpha virt. eigenvalues -- 2.47224 2.47825 2.47825 2.47825 2.66388 Alpha virt. eigenvalues -- 2.66388 2.66388 2.71253 2.71253 2.75262 Alpha virt. eigenvalues -- 2.75262 2.75262 2.95956 3.03735 3.03735 Alpha virt. eigenvalues -- 3.03735 3.20504 3.20504 3.20504 3.23307 Alpha virt. eigenvalues -- 3.23307 3.23307 3.32433 3.32433 3.96323 Alpha virt. eigenvalues -- 4.31132 4.33170 4.33170 4.33170 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64881 -10.41438 -10.41438 -10.41438 -10.41437 1 1 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 2 2S 0.03465 0.00000 0.00000 0.00000 0.00050 3 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 4 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 6 3S 0.00362 0.00000 0.00000 0.00000 0.00109 7 3PX 0.00000 0.00000 0.00068 0.00000 0.00000 8 3PY 0.00000 0.00068 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00068 0.00000 10 4XX -0.00835 0.00000 0.00000 0.00000 -0.00024 11 4YY -0.00835 0.00000 0.00000 0.00000 -0.00024 12 4ZZ -0.00835 0.00000 0.00000 0.00000 -0.00024 13 4XY 0.00000 0.00000 0.00000 -0.00035 0.00000 14 4XZ 0.00000 -0.00035 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00035 0.00000 0.00000 16 2 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 17 2S -0.00003 0.02514 0.02514 0.02514 0.02434 18 2PX -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 19 2PY -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 20 2PZ -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 21 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 22 3PX 0.00004 0.00002 0.00160 0.00002 -0.00018 23 3PY 0.00004 0.00160 0.00002 0.00002 -0.00018 24 3PZ 0.00004 0.00002 0.00002 0.00160 -0.00018 25 4XX 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 26 4YY 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 27 4ZZ 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 28 4XY 0.00010 -0.00008 -0.00008 0.00003 0.00001 29 4XZ 0.00010 0.00003 -0.00008 -0.00008 0.00001 30 4YZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 31 3 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 32 2S -0.00004 0.00096 0.00096 0.00196 0.00107 33 3PX 0.00004 0.00009 -0.00002 0.00002 0.00004 34 3PY 0.00004 -0.00002 0.00009 0.00002 0.00004 35 3PZ 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 36 4 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 37 2S -0.00004 0.00096 0.00196 0.00096 0.00107 38 3PX 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 39 3PY 0.00004 -0.00002 0.00002 0.00009 0.00004 40 3PZ 0.00004 0.00009 0.00002 -0.00002 0.00004 41 5 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 42 2S -0.00004 0.00196 0.00096 0.00096 0.00107 43 3PX 0.00004 0.00002 -0.00002 0.00009 0.00004 44 3PY 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 45 3PZ 0.00004 0.00002 0.00009 -0.00002 0.00004 46 6 C 1S 0.00000 -0.49653 -0.49653 0.49653 0.49637 47 2S -0.00003 -0.02514 -0.02514 0.02514 0.02434 48 2PX 0.00016 -0.00021 -0.00037 0.00021 0.00021 49 2PY 0.00016 -0.00037 -0.00021 0.00021 0.00021 50 2PZ -0.00016 0.00021 0.00021 -0.00037 -0.00021 51 3S -0.00017 0.00866 0.00866 -0.00866 -0.00552 52 3PX -0.00004 0.00002 0.00160 -0.00002 0.00018 53 3PY -0.00004 0.00160 0.00002 -0.00002 0.00018 54 3PZ 0.00004 -0.00002 -0.00002 0.00160 -0.00018 55 4XX 0.00010 0.00436 0.00445 -0.00436 -0.00457 56 4YY 0.00010 0.00445 0.00436 -0.00436 -0.00457 57 4ZZ 0.00010 0.00436 0.00436 -0.00445 -0.00457 58 4XY 0.00010 0.00008 0.00008 0.00003 0.00001 59 4XZ -0.00010 0.00003 -0.00008 0.00008 -0.00001 60 4YZ -0.00010 -0.00008 0.00003 0.00008 -0.00001 61 7 H 1S -0.00002 -0.00014 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H 1S 0.12643 0.21850 0.35477 0.00000 -0.35477 132 2S 0.18776 0.30825 0.34223 0.00000 -0.34223 133 3PX 0.19964 0.26904 0.29864 -0.01815 -0.28612 134 3PY -0.14866 -0.26904 -0.28612 -0.01815 0.29864 135 3PZ -0.14959 -0.31477 -0.29130 0.00000 0.29130 126 127 128 129 130 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 3.23307 3.23307 3.23307 3.32433 3.32433 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.02403 0.00000 0.00000 4 2PY 0.00000 0.02403 0.00000 0.00000 0.00000 5 2PZ 0.02403 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.51130 0.00000 0.00000 8 3PY 0.00000 -0.51130 0.00000 0.00000 0.00000 9 3PZ -0.51130 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.02361 -0.18355 11 4YY 0.00000 0.00000 0.00000 -0.17077 0.07133 12 4ZZ 0.00000 0.00000 0.00000 0.14716 0.11222 13 4XY -0.27784 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.27784 0.00000 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55 4XX -0.06850 0.06850 0.04305 0.00510 -0.03962 56 4YY -0.06850 0.04305 0.06850 -0.03686 0.01540 57 4ZZ -0.04305 0.06850 0.06850 0.03176 0.02422 58 4XY 0.55092 0.14473 0.14473 -0.41306 -0.31500 59 4XZ 0.14473 0.55092 -0.14473 -0.47933 0.20022 60 4YZ 0.14473 -0.14473 0.55092 0.06627 -0.51523 61 7 H 1S 0.22520 0.36239 -0.22520 -0.36056 0.15061 62 2S 0.14619 0.22203 -0.14619 -0.30980 0.12941 63 3PX 0.20938 0.27539 -0.22312 -0.29804 0.11714 64 3PY -0.19116 -0.26633 0.19116 0.31879 -0.13316 65 3PZ -0.22312 -0.27539 0.20938 0.29281 -0.12966 66 8 H 1S -0.36239 -0.22520 -0.22520 0.31071 0.23695 67 2S -0.22203 -0.14619 -0.14619 0.26697 0.20359 68 3PX -0.27539 -0.20938 -0.22312 0.25870 0.18875 69 3PY -0.27539 -0.22312 -0.20938 0.25047 0.19954 70 3PZ -0.26633 -0.19116 -0.19116 0.27471 0.20950 71 9 H 1S 0.22520 -0.22520 0.36239 0.04985 -0.38756 72 2S 0.14619 -0.14619 0.22203 0.04283 -0.33300 73 3PX -0.19116 0.19116 -0.26633 -0.04407 0.34266 74 3PY 0.20938 -0.22312 0.27539 0.03411 -0.31841 75 3PZ -0.22312 0.20938 -0.27539 -0.04758 0.31668 76 10 C 1S 0.01842 0.01842 -0.01842 0.00000 0.00000 77 2S 0.00374 0.00374 -0.00374 0.00000 0.00000 78 2PX -0.10539 -0.10539 -0.40987 0.04393 -0.34158 79 2PY 0.10539 -0.40987 -0.10539 0.31778 -0.13274 80 2PZ -0.40987 0.10539 -0.10539 -0.27385 -0.20884 81 3S -0.30686 -0.30686 0.30686 0.00000 0.00000 82 3PX -0.00256 -0.00256 -0.33721 0.03457 -0.26878 83 3PY 0.00256 -0.33721 -0.00256 0.25006 -0.10445 84 3PZ -0.33721 0.00256 -0.00256 -0.21548 -0.16433 85 4XX 0.06850 0.06850 -0.04305 0.00510 -0.03962 86 4YY 0.06850 0.04305 -0.06850 -0.03686 0.01540 87 4ZZ 0.04305 0.06850 -0.06850 0.03176 0.02422 88 4XY 0.55092 -0.14473 0.14473 0.41306 0.31500 89 4XZ -0.14473 0.55092 0.14473 -0.47933 0.20022 90 4YZ 0.14473 0.14473 0.55092 -0.06627 0.51523 91 11 H 1S -0.22520 -0.22520 -0.36239 0.04985 -0.38756 92 2S -0.14619 -0.14619 -0.22203 0.04283 -0.33300 93 3PX -0.19116 -0.19116 -0.26633 0.04407 -0.34266 94 3PY -0.20938 -0.22312 -0.27539 0.03411 -0.31841 95 3PZ 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-0.16433 115 4XX 0.06850 -0.06850 0.04305 0.00510 -0.03962 116 4YY 0.06850 -0.04305 0.06850 -0.03686 0.01540 117 4ZZ 0.04305 -0.06850 0.06850 0.03176 0.02422 118 4XY 0.55092 0.14473 -0.14473 0.41306 0.31500 119 4XZ 0.14473 0.55092 0.14473 0.47933 -0.20022 120 4YZ -0.14473 0.14473 0.55092 0.06627 -0.51523 121 15 H 1S -0.22520 0.22520 0.36239 0.04985 -0.38756 122 2S -0.14619 0.14619 0.22203 0.04283 -0.33300 123 3PX 0.19116 -0.19116 -0.26633 -0.04407 0.34266 124 3PY 0.20938 -0.22312 -0.27539 -0.03411 0.31841 125 3PZ -0.22312 0.20938 0.27539 0.04758 -0.31668 126 16 H 1S -0.22520 -0.36239 -0.22520 -0.36056 0.15061 127 2S -0.14619 -0.22203 -0.14619 -0.30980 0.12941 128 3PX -0.20938 -0.27539 -0.22312 -0.29804 0.11714 129 3PY -0.19116 -0.26633 -0.19116 -0.31879 0.13316 130 3PZ -0.22312 -0.27539 -0.20938 -0.29281 0.12966 131 17 H 1S 0.36239 0.22520 -0.22520 0.31071 0.23695 132 2S 0.22203 0.14619 -0.14619 0.26697 0.20359 133 3PX 0.27539 0.20938 -0.22312 0.25870 0.18875 134 3PY -0.27539 -0.22312 0.20938 -0.25047 -0.19954 135 3PZ -0.26633 -0.19116 0.19116 -0.27471 -0.20950 131 132 133 134 135 (A1)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 3.96323 4.31132 4.33170 4.33170 4.33170 1 1 N 1S -0.52076 -0.23082 0.00000 0.00000 0.00000 2 2S 0.33883 0.44260 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.01445 4 2PY 0.00000 0.00000 -0.01445 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.01445 0.00000 6 3S 5.35141 2.48706 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.12497 8 3PY 0.00000 0.00000 0.12497 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.12497 0.00000 10 4XX -1.58656 -0.86794 0.00000 0.00000 0.00000 11 4YY -1.58656 -0.86794 0.00000 0.00000 0.00000 12 4ZZ -1.58656 -0.86794 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.20341 0.00000 14 4XZ 0.00000 0.00000 0.20341 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.20341 16 2 C 1S -0.09712 0.20464 -0.25707 -0.25707 -0.25707 17 2S 0.66399 -1.34373 1.26370 1.26370 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113 3PY 0.00000 0.00000 0.00000 0.09240 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.09240 115 4XX -0.00111 -0.00565 0.00000 0.00000 0.00000 116 4YY -0.00111 -0.00565 0.00000 0.00000 0.00000 117 4ZZ -0.00111 -0.00565 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S -0.00191 0.03120 0.03659 0.03193 0.03193 122 2S -0.00100 0.01455 0.01944 0.01674 0.01674 123 3PX -0.00010 0.00113 -0.00005 0.00056 0.00056 124 3PY -0.00008 0.00097 0.00082 -0.00002 0.00107 125 3PZ -0.00008 0.00097 0.00082 0.00107 -0.00002 126 16 H 1S -0.00191 0.03120 0.03193 0.03659 0.03193 127 2S -0.00100 0.01455 0.01674 0.01944 0.01674 128 3PX -0.00008 0.00097 -0.00002 0.00082 0.00107 129 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 130 3PZ -0.00008 0.00097 0.00107 0.00082 -0.00002 131 17 H 1S -0.00191 0.03120 0.03193 0.03193 0.03659 132 2S -0.00100 0.01455 0.01674 0.01674 0.01944 133 3PX -0.00008 0.00097 -0.00002 0.00107 0.00082 134 3PY -0.00008 0.00097 0.00107 -0.00002 0.00082 135 3PZ -0.00010 0.00113 0.00056 0.00056 -0.00005 111 112 113 114 115 111 3S 0.29854 112 3PX 0.00000 0.07121 113 3PY 0.00000 0.00000 0.07121 114 3PZ 0.00000 0.00000 0.00000 0.07121 115 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 116 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 117 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.04381 0.02592 0.01813 0.01813 -0.00027 122 2S 0.02314 0.02132 0.01518 0.01518 -0.00003 123 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 124 3PY 0.00053 0.00019 0.00007 0.00024 -0.00002 125 3PZ 0.00053 0.00019 0.00024 0.00007 -0.00002 126 16 H 1S 0.04381 0.01813 0.02592 0.01813 -0.00084 127 2S 0.02314 0.01518 0.02132 0.01518 -0.00048 128 3PX 0.00053 0.00007 0.00019 0.00024 0.00000 129 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 130 3PZ 0.00053 0.00024 0.00019 0.00007 -0.00004 131 17 H 1S 0.04381 0.01813 0.01813 0.02592 -0.00084 132 2S 0.02314 0.01518 0.01518 0.02132 -0.00048 133 3PX 0.00053 0.00007 0.00024 0.00019 0.00000 134 3PY 0.00053 0.00024 0.00007 0.00019 -0.00004 135 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 116 117 118 119 120 116 4YY 0.00056 117 4ZZ 0.00007 0.00056 118 4XY 0.00000 0.00000 0.00150 119 4XZ 0.00000 0.00000 0.00000 0.00150 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 121 15 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 122 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 123 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 124 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 125 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 126 16 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 127 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 128 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 129 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 130 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 131 17 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 132 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 133 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 134 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 135 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 121 122 123 124 125 121 15 H 1S 0.21392 122 2S 0.09195 0.10134 123 3PX 0.00000 0.00000 0.00021 124 3PY 0.00000 0.00000 0.00000 0.00026 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 126 16 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 127 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 128 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 129 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 132 2S -0.00527 -0.01262 0.00008 0.00000 0.00009 133 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 126 127 128 129 130 126 16 H 1S 0.21392 127 2S 0.09195 0.10134 128 3PX 0.00000 0.00000 0.00026 129 3PY 0.00000 0.00000 0.00000 0.00021 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 131 17 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 132 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 135 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.21392 132 2S 0.09195 0.10134 133 3PX 0.00000 0.00000 0.00026 134 3PY 0.00000 0.00000 0.00000 0.00026 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 Gross orbital populations: 1 1 1 N 1S 1.99176 2 2S 0.77960 3 2PX 0.82473 4 2PY 0.82473 5 2PZ 0.82473 6 3S 0.88660 7 3PX 0.41435 8 3PY 0.41435 9 3PZ 0.41435 10 4XX -0.00508 11 4YY -0.00508 12 4ZZ -0.00508 13 4XY 0.01243 14 4XZ 0.01243 15 4YZ 0.01243 16 2 C 1S 1.99207 17 2S 0.69482 18 2PX 0.69692 19 2PY 0.69692 20 2PZ 0.69692 21 3S 0.60783 22 3PX 0.27020 23 3PY 0.27020 24 3PZ 0.27020 25 4XX -0.01202 26 4YY -0.01202 27 4ZZ -0.01202 28 4XY 0.01189 29 4XZ 0.01189 30 4YZ 0.01189 31 3 H 1S 0.52573 32 2S 0.28077 33 3PX 0.00420 34 3PY 0.00420 35 3PZ 0.00345 36 4 H 1S 0.52573 37 2S 0.28077 38 3PX 0.00345 39 3PY 0.00420 40 3PZ 0.00420 41 5 H 1S 0.52573 42 2S 0.28077 43 3PX 0.00420 44 3PY 0.00345 45 3PZ 0.00420 46 6 C 1S 1.99207 47 2S 0.69482 48 2PX 0.69692 49 2PY 0.69692 50 2PZ 0.69692 51 3S 0.60783 52 3PX 0.27020 53 3PY 0.27020 54 3PZ 0.27020 55 4XX -0.01202 56 4YY -0.01202 57 4ZZ -0.01202 58 4XY 0.01189 59 4XZ 0.01189 60 4YZ 0.01189 61 7 H 1S 0.52573 62 2S 0.28077 63 3PX 0.00420 64 3PY 0.00345 65 3PZ 0.00420 66 8 H 1S 0.52573 67 2S 0.28077 68 3PX 0.00420 69 3PY 0.00420 70 3PZ 0.00345 71 9 H 1S 0.52573 72 2S 0.28077 73 3PX 0.00345 74 3PY 0.00420 75 3PZ 0.00420 76 10 C 1S 1.99207 77 2S 0.69482 78 2PX 0.69692 79 2PY 0.69692 80 2PZ 0.69692 81 3S 0.60783 82 3PX 0.27020 83 3PY 0.27020 84 3PZ 0.27020 85 4XX -0.01202 86 4YY -0.01202 87 4ZZ -0.01202 88 4XY 0.01189 89 4XZ 0.01189 90 4YZ 0.01189 91 11 H 1S 0.52573 92 2S 0.28077 93 3PX 0.00345 94 3PY 0.00420 95 3PZ 0.00420 96 12 H 1S 0.52573 97 2S 0.28077 98 3PX 0.00420 99 3PY 0.00345 100 3PZ 0.00420 101 13 H 1S 0.52573 102 2S 0.28077 103 3PX 0.00420 104 3PY 0.00420 105 3PZ 0.00345 106 14 C 1S 1.99207 107 2S 0.69482 108 2PX 0.69692 109 2PY 0.69692 110 2PZ 0.69692 111 3S 0.60783 112 3PX 0.27020 113 3PY 0.27020 114 3PZ 0.27020 115 4XX -0.01202 116 4YY -0.01202 117 4ZZ -0.01202 118 4XY 0.01189 119 4XZ 0.01189 120 4YZ 0.01189 121 15 H 1S 0.52573 122 2S 0.28077 123 3PX 0.00345 124 3PY 0.00420 125 3PZ 0.00420 126 16 H 1S 0.52573 127 2S 0.28077 128 3PX 0.00420 129 3PY 0.00345 130 3PZ 0.00420 131 17 H 1S 0.52573 132 2S 0.28077 133 3PX 0.00420 134 3PY 0.00420 135 3PZ 0.00345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780679 0.240656 -0.028840 -0.028840 -0.028840 0.240656 2 C 0.240656 4.928769 0.390104 0.390104 0.390104 -0.045914 3 H -0.028840 0.390104 0.499885 -0.023031 -0.023031 0.003863 4 H -0.028840 0.390104 -0.023031 0.499885 -0.023031 -0.002991 5 H -0.028840 0.390104 -0.023031 -0.023031 0.499885 -0.002991 6 C 0.240656 -0.045914 0.003863 -0.002991 -0.002991 4.928769 7 H -0.028840 -0.002991 0.000011 0.003157 -0.000389 0.390104 8 H -0.028840 0.003863 -0.000192 0.000011 0.000011 0.390104 9 H -0.028840 -0.002991 0.000011 -0.000389 0.003157 0.390104 10 C 0.240656 -0.045914 -0.002991 0.003863 -0.002991 -0.045914 11 H -0.028840 0.003863 0.000011 -0.000192 0.000011 -0.002991 12 H -0.028840 -0.002991 0.003157 0.000011 -0.000389 0.003863 13 H -0.028840 -0.002991 -0.000389 0.000011 0.003157 -0.002991 14 C 0.240656 -0.045914 -0.002991 -0.002991 0.003863 -0.045914 15 H -0.028840 -0.002991 0.003157 -0.000389 0.000011 0.003863 16 H -0.028840 0.003863 0.000011 0.000011 -0.000192 -0.002991 17 H -0.028840 -0.002991 -0.000389 0.003157 0.000011 -0.002991 7 8 9 10 11 12 1 N -0.028840 -0.028840 -0.028840 0.240656 -0.028840 -0.028840 2 C -0.002991 0.003863 -0.002991 -0.045914 0.003863 -0.002991 3 H 0.000011 -0.000192 0.000011 -0.002991 0.000011 0.003157 4 H 0.003157 0.000011 -0.000389 0.003863 -0.000192 0.000011 5 H -0.000389 0.000011 0.003157 -0.002991 0.000011 -0.000389 6 C 0.390104 0.390104 0.390104 -0.045914 -0.002991 0.003863 7 H 0.499885 -0.023031 -0.023031 0.003863 0.000011 -0.000192 8 H -0.023031 0.499885 -0.023031 -0.002991 0.003157 0.000011 9 H -0.023031 -0.023031 0.499885 -0.002991 -0.000389 0.000011 10 C 0.003863 -0.002991 -0.002991 4.928769 0.390104 0.390104 11 H 0.000011 0.003157 -0.000389 0.390104 0.499885 -0.023031 12 H -0.000192 0.000011 0.000011 0.390104 -0.023031 0.499885 13 H 0.000011 -0.000389 0.003157 0.390104 -0.023031 -0.023031 14 C -0.002991 -0.002991 0.003863 -0.045914 -0.002991 -0.002991 15 H 0.000011 0.000011 -0.000192 -0.002991 -0.000389 0.003157 16 H -0.000389 0.003157 0.000011 -0.002991 0.003157 -0.000389 17 H 0.003157 -0.000389 0.000011 0.003863 0.000011 0.000011 13 14 15 16 17 1 N -0.028840 0.240656 -0.028840 -0.028840 -0.028840 2 C -0.002991 -0.045914 -0.002991 0.003863 -0.002991 3 H -0.000389 -0.002991 0.003157 0.000011 -0.000389 4 H 0.000011 -0.002991 -0.000389 0.000011 0.003157 5 H 0.003157 0.003863 0.000011 -0.000192 0.000011 6 C -0.002991 -0.045914 0.003863 -0.002991 -0.002991 7 H 0.000011 -0.002991 0.000011 -0.000389 0.003157 8 H -0.000389 -0.002991 0.000011 0.003157 -0.000389 9 H 0.003157 0.003863 -0.000192 0.000011 0.000011 10 C 0.390104 -0.045914 -0.002991 -0.002991 0.003863 11 H -0.023031 -0.002991 -0.000389 0.003157 0.000011 12 H -0.023031 -0.002991 0.003157 -0.000389 0.000011 13 H 0.499885 0.003863 0.000011 0.000011 -0.000192 14 C 0.003863 4.928769 0.390104 0.390104 0.390104 15 H 0.000011 0.390104 0.499885 -0.023031 -0.023031 16 H 0.000011 0.390104 -0.023031 0.499885 -0.023031 17 H -0.000192 0.390104 -0.023031 -0.023031 0.499885 Mulliken charges: 1 1 N -0.397226 2 C -0.195639 3 H 0.181649 4 H 0.181649 5 H 0.181649 6 C -0.195639 7 H 0.181649 8 H 0.181649 9 H 0.181649 10 C -0.195639 11 H 0.181649 12 H 0.181649 13 H 0.181649 14 C -0.195639 15 H 0.181649 16 H 0.181649 17 H 0.181649 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397226 2 C 0.349307 6 C 0.349307 10 C 0.349307 14 C 0.349307 APT charges: 1 1 N -0.361748 2 C 0.190590 3 H 0.049949 4 H 0.049949 5 H 0.049949 6 C 0.190590 7 H 0.049949 8 H 0.049949 9 H 0.049949 10 C 0.190590 11 H 0.049949 12 H 0.049949 13 H 0.049949 14 C 0.190590 15 H 0.049949 16 H 0.049949 17 H 0.049949 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.361748 2 C 0.340437 6 C 0.340437 10 C 0.340437 14 C 0.340437 Electronic spatial extent (au): = 447.1034 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= -25.8385 YY= -25.8385 ZZ= -25.8385 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= 0.9834 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0906 YYYY= -181.0906 ZZZZ= -181.0906 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9819 XXZZ= -53.9819 YYZZ= -53.9819 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130926472618D+02 E-N=-9.116444844967D+02 KE= 2.120105601723D+02 Symmetry A KE= 8.621715227809D+01 Symmetry B1 KE= 4.193113596474D+01 Symmetry B2 KE= 4.193113596474D+01 Symmetry B3 KE= 4.193113596474D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648806 21.960529 2 (T2)--O -10.414384 15.884886 3 (T2)--O -10.414384 15.884886 4 (T2)--O -10.414384 15.884886 5 (A1)--O -10.414365 15.880956 6 (A1)--O -1.196505 1.779479 7 (T2)--O -0.925556 1.425097 8 (T2)--O -0.925556 1.425097 9 (T2)--O -0.925556 1.425097 10 (A1)--O -0.807434 1.477364 11 (T2)--O -0.698969 1.209793 12 (T2)--O -0.698969 1.209793 13 (T2)--O -0.698969 1.209793 14 (E)--O -0.622459 1.005124 15 (E)--O -0.622459 1.005124 16 (T1)--O -0.580318 1.123458 17 (T1)--O -0.580318 1.123458 18 (T1)--O -0.580318 1.123458 19 (T2)--O -0.579340 1.322333 20 (T2)--O -0.579340 1.322333 21 (T2)--O -0.579340 1.322333 22 (A1)--V -0.133063 1.097364 23 (A1)--V -0.068613 1.894194 24 (T2)--V -0.066643 1.236565 25 (T2)--V -0.066643 1.236565 26 (T2)--V -0.066643 1.236565 27 (T2)--V -0.026324 1.422775 28 (T2)--V -0.026324 1.422775 29 (T2)--V -0.026324 1.422775 30 (E)--V -0.011668 0.925583 31 (E)--V -0.011668 0.925583 32 (T2)--V -0.004279 1.251328 33 (T2)--V -0.004279 1.251328 34 (T2)--V -0.004279 1.251328 35 (T1)--V 0.038843 1.082541 36 (T1)--V 0.038843 1.082541 37 (T1)--V 0.038843 1.082541 38 (T2)--V 0.291628 1.860891 39 (T2)--V 0.291628 1.860891 40 (T2)--V 0.291628 1.860891 41 (E)--V 0.296778 1.612395 42 (E)--V 0.296778 1.612395 43 (A1)--V 0.371302 2.562636 44 (T2)--V 0.448388 1.799489 45 (T2)--V 0.448388 1.799489 46 (T2)--V 0.448388 1.799489 47 (T2)--V 0.548191 2.690509 48 (T2)--V 0.548191 2.690509 49 (T2)--V 0.548191 2.690509 50 (T1)--V 0.624775 2.185070 51 (T1)--V 0.624775 2.185070 52 (T1)--V 0.624775 2.185070 53 (T1)--V 0.678517 2.038393 54 (T1)--V 0.678517 2.038393 55 (T1)--V 0.678517 2.038393 56 (A1)--V 0.679554 2.465222 57 (A1)--V 0.729929 2.008282 58 (T2)--V 0.731100 2.542617 59 (T2)--V 0.731100 2.542617 60 (T2)--V 0.731100 2.542617 61 (E)--V 0.738176 2.409478 62 (E)--V 0.738176 2.409478 63 (T2)--V 0.779080 2.514782 64 (T2)--V 0.779080 2.514782 65 (T2)--V 0.779080 2.514782 66 (E)--V 1.035883 2.366888 67 (E)--V 1.035883 2.366888 68 (T2)--V 1.274987 2.475891 69 (T2)--V 1.274987 2.475891 70 (T2)--V 1.274987 2.475891 71 (T1)--V 1.302907 2.559970 72 (T1)--V 1.302907 2.559970 73 (T1)--V 1.302907 2.559970 74 (A1)--V 1.588163 3.270455 75 (T2)--V 1.618858 3.118349 76 (T2)--V 1.618858 3.118349 77 (T2)--V 1.618858 3.118349 78 (E)--V 1.639018 2.948489 79 (E)--V 1.639018 2.948489 80 (T2)--V 1.692756 3.372547 81 (T2)--V 1.692756 3.372547 82 (T2)--V 1.692756 3.372547 83 (T1)--V 1.822183 2.892595 84 (T1)--V 1.822183 2.892595 85 (T1)--V 1.822183 2.892595 86 (A2)--V 1.836558 2.834188 87 (T2)--V 1.868410 3.234749 88 (T2)--V 1.868410 3.234749 89 (T2)--V 1.868410 3.234749 90 (A1)--V 1.906003 3.698940 91 (T1)--V 1.913051 3.202156 92 (T1)--V 1.913051 3.202156 93 (T1)--V 1.913051 3.202156 94 (E)--V 1.923520 3.138686 95 (E)--V 1.923520 3.138686 96 (T2)--V 2.104890 3.465454 97 (T2)--V 2.104890 3.465454 98 (T2)--V 2.104890 3.465454 99 (T1)--V 2.218163 3.347277 100 (T1)--V 2.218163 3.347277 101 (T1)--V 2.218163 3.347277 102 (E)--V 2.407134 3.679465 103 (E)--V 2.407134 3.679465 104 (T2)--V 2.441355 3.627459 105 (T2)--V 2.441355 3.627459 106 (T2)--V 2.441355 3.627459 107 (A1)--V 2.472238 3.568523 108 (T2)--V 2.478246 3.769255 109 (T2)--V 2.478246 3.769255 110 (T2)--V 2.478246 3.769255 111 (T1)--V 2.663875 3.788208 112 (T1)--V 2.663875 3.788208 113 (T1)--V 2.663875 3.788208 114 (E)--V 2.712530 4.020568 115 (E)--V 2.712530 4.020568 116 (T2)--V 2.752616 4.201829 117 (T2)--V 2.752616 4.201829 118 (T2)--V 2.752616 4.201829 119 (A1)--V 2.959561 4.909061 120 (T2)--V 3.037354 4.950939 121 (T2)--V 3.037354 4.950939 122 (T2)--V 3.037354 4.950939 123 (T1)--V 3.205042 5.056078 124 (T1)--V 3.205042 5.056078 125 (T1)--V 3.205042 5.056078 126 (T2)--V 3.233074 5.098585 127 (T2)--V 3.233074 5.098585 128 (T2)--V 3.233074 5.098585 129 (E)--V 3.324334 5.146651 130 (E)--V 3.324334 5.146651 131 (A1)--V 3.963225 10.541573 132 (A1)--V 4.311324 10.095403 133 (T2)--V 4.331704 10.115452 134 (T2)--V 4.331704 10.115452 135 (T2)--V 4.331704 10.115452 Total kinetic energy from orbitals= 2.120105601723D+02 Exact polarizability: 47.620 0.000 47.620 0.000 0.000 47.620 Approx polarizability: 63.547 0.000 63.547 0.000 0.000 63.547 ******************************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 N 1 S Cor( 1S) 1.99950 -14.47971 2 N 1 S Val( 2S) 1.25370 -0.81910 3 N 1 S Ryd( 3S) 0.00062 1.57257 4 N 1 S Ryd( 4S) 0.00000 3.84442 5 N 1 px Val( 2p) 1.34535 -0.49713 6 N 1 px Ryd( 3p) 0.00024 0.77508 7 N 1 py Val( 2p) 1.34535 -0.49713 8 N 1 py Ryd( 3p) 0.00024 0.77508 9 N 1 pz Val( 2p) 1.34535 -0.49713 10 N 1 pz Ryd( 3p) 0.00024 0.77508 11 N 1 dxy Ryd( 3d) 0.00106 2.14140 12 N 1 dxz Ryd( 3d) 0.00106 2.14140 13 N 1 dyz Ryd( 3d) 0.00106 2.14140 14 N 1 dx2y2 Ryd( 3d) 0.00070 1.71281 15 N 1 dz2 Ryd( 3d) 0.00070 1.71281 16 C 2 S Cor( 1S) 1.99947 -10.29170 17 C 2 S Val( 2S) 1.11521 -0.47644 18 C 2 S Ryd( 3S) 0.00132 1.10830 19 C 2 S Ryd( 4S) 0.00001 4.13170 20 C 2 px Val( 2p) 1.11811 -0.28840 21 C 2 px Ryd( 3p) 0.00313 0.48241 22 C 2 py Val( 2p) 1.11811 -0.28840 23 C 2 py Ryd( 3p) 0.00313 0.48241 24 C 2 pz Val( 2p) 1.11811 -0.28840 25 C 2 pz Ryd( 3p) 0.00313 0.48241 26 C 2 dxy Ryd( 3d) 0.00114 2.26495 27 C 2 dxz Ryd( 3d) 0.00114 2.26495 28 C 2 dyz Ryd( 3d) 0.00114 2.26495 29 C 2 dx2y2 Ryd( 3d) 0.00017 1.85418 30 C 2 dz2 Ryd( 3d) 0.00017 1.85418 31 H 3 S Val( 1S) 0.72990 -0.09199 32 H 3 S Ryd( 2S) 0.00050 0.47461 33 H 3 px Ryd( 2p) 0.00019 2.37446 34 H 3 py Ryd( 2p) 0.00019 2.37446 35 H 3 pz Ryd( 2p) 0.00012 2.35327 36 H 4 S Val( 1S) 0.72990 -0.09199 37 H 4 S Ryd( 2S) 0.00050 0.47461 38 H 4 px Ryd( 2p) 0.00012 2.35327 39 H 4 py Ryd( 2p) 0.00019 2.37446 40 H 4 pz Ryd( 2p) 0.00019 2.37446 41 H 5 S Val( 1S) 0.72990 -0.09199 42 H 5 S Ryd( 2S) 0.00050 0.47461 43 H 5 px Ryd( 2p) 0.00019 2.37446 44 H 5 py Ryd( 2p) 0.00012 2.35327 45 H 5 pz Ryd( 2p) 0.00019 2.37446 46 C 6 S Cor( 1S) 1.99947 -10.29170 47 C 6 S Val( 2S) 1.11521 -0.47644 48 C 6 S Ryd( 3S) 0.00132 1.10830 49 C 6 S Ryd( 4S) 0.00001 4.13170 50 C 6 px Val( 2p) 1.11811 -0.28840 51 C 6 px Ryd( 3p) 0.00313 0.48241 52 C 6 py Val( 2p) 1.11811 -0.28840 53 C 6 py Ryd( 3p) 0.00313 0.48241 54 C 6 pz Val( 2p) 1.11811 -0.28840 55 C 6 pz Ryd( 3p) 0.00313 0.48241 56 C 6 dxy Ryd( 3d) 0.00114 2.26495 57 C 6 dxz Ryd( 3d) 0.00114 2.26495 58 C 6 dyz Ryd( 3d) 0.00114 2.26495 59 C 6 dx2y2 Ryd( 3d) 0.00017 1.85418 60 C 6 dz2 Ryd( 3d) 0.00017 1.85418 61 H 7 S Val( 1S) 0.72990 -0.09199 62 H 7 S Ryd( 2S) 0.00050 0.47461 63 H 7 px Ryd( 2p) 0.00019 2.37446 64 H 7 py Ryd( 2p) 0.00012 2.35327 65 H 7 pz Ryd( 2p) 0.00019 2.37446 66 H 8 S Val( 1S) 0.72990 -0.09199 67 H 8 S Ryd( 2S) 0.00050 0.47461 68 H 8 px Ryd( 2p) 0.00019 2.37446 69 H 8 py Ryd( 2p) 0.00019 2.37446 70 H 8 pz Ryd( 2p) 0.00012 2.35327 71 H 9 S Val( 1S) 0.72990 -0.09199 72 H 9 S Ryd( 2S) 0.00050 0.47461 73 H 9 px Ryd( 2p) 0.00012 2.35327 74 H 9 py Ryd( 2p) 0.00019 2.37446 75 H 9 pz Ryd( 2p) 0.00019 2.37446 76 C 10 S Cor( 1S) 1.99947 -10.29170 77 C 10 S Val( 2S) 1.11521 -0.47644 78 C 10 S Ryd( 3S) 0.00132 1.10830 79 C 10 S Ryd( 4S) 0.00001 4.13170 80 C 10 px Val( 2p) 1.11811 -0.28840 81 C 10 px Ryd( 3p) 0.00313 0.48241 82 C 10 py Val( 2p) 1.11811 -0.28840 83 C 10 py Ryd( 3p) 0.00313 0.48241 84 C 10 pz Val( 2p) 1.11811 -0.28840 85 C 10 pz Ryd( 3p) 0.00313 0.48241 86 C 10 dxy Ryd( 3d) 0.00114 2.26495 87 C 10 dxz Ryd( 3d) 0.00114 2.26495 88 C 10 dyz Ryd( 3d) 0.00114 2.26495 89 C 10 dx2y2 Ryd( 3d) 0.00017 1.85418 90 C 10 dz2 Ryd( 3d) 0.00017 1.85418 91 H 11 S Val( 1S) 0.72990 -0.09199 92 H 11 S Ryd( 2S) 0.00050 0.47461 93 H 11 px Ryd( 2p) 0.00012 2.35327 94 H 11 py Ryd( 2p) 0.00019 2.37446 95 H 11 pz Ryd( 2p) 0.00019 2.37446 96 H 12 S Val( 1S) 0.72990 -0.09199 97 H 12 S Ryd( 2S) 0.00050 0.47461 98 H 12 px Ryd( 2p) 0.00019 2.37446 99 H 12 py Ryd( 2p) 0.00012 2.35327 100 H 12 pz Ryd( 2p) 0.00019 2.37446 101 H 13 S Val( 1S) 0.72990 -0.09199 102 H 13 S Ryd( 2S) 0.00050 0.47461 103 H 13 px Ryd( 2p) 0.00019 2.37446 104 H 13 py Ryd( 2p) 0.00019 2.37446 105 H 13 pz Ryd( 2p) 0.00012 2.35327 106 C 14 S Cor( 1S) 1.99947 -10.29170 107 C 14 S Val( 2S) 1.11521 -0.47644 108 C 14 S Ryd( 3S) 0.00132 1.10830 109 C 14 S Ryd( 4S) 0.00001 4.13170 110 C 14 px Val( 2p) 1.11811 -0.28840 111 C 14 px Ryd( 3p) 0.00313 0.48241 112 C 14 py Val( 2p) 1.11811 -0.28840 113 C 14 py Ryd( 3p) 0.00313 0.48241 114 C 14 pz Val( 2p) 1.11811 -0.28840 115 C 14 pz Ryd( 3p) 0.00313 0.48241 116 C 14 dxy Ryd( 3d) 0.00114 2.26495 117 C 14 dxz Ryd( 3d) 0.00114 2.26495 118 C 14 dyz Ryd( 3d) 0.00114 2.26495 119 C 14 dx2y2 Ryd( 3d) 0.00017 1.85418 120 C 14 dz2 Ryd( 3d) 0.00017 1.85418 121 H 15 S Val( 1S) 0.72990 -0.09199 122 H 15 S Ryd( 2S) 0.00050 0.47461 123 H 15 px Ryd( 2p) 0.00012 2.35327 124 H 15 py Ryd( 2p) 0.00019 2.37446 125 H 15 pz Ryd( 2p) 0.00019 2.37446 126 H 16 S Val( 1S) 0.72990 -0.09199 127 H 16 S Ryd( 2S) 0.00050 0.47461 128 H 16 px Ryd( 2p) 0.00019 2.37446 129 H 16 py Ryd( 2p) 0.00012 2.35327 130 H 16 pz Ryd( 2p) 0.00019 2.37446 131 H 17 S Val( 1S) 0.72990 -0.09199 132 H 17 S Ryd( 2S) 0.00050 0.47461 133 H 17 px Ryd( 2p) 0.00019 2.37446 134 H 17 py Ryd( 2p) 0.00019 2.37446 135 H 17 pz Ryd( 2p) 0.00012 2.35327 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.29517 1.99950 5.28976 0.00591 7.29517 C 2 -0.48350 1.99947 4.46954 0.01450 6.48350 H 3 0.26910 0.00000 0.72990 0.00100 0.73090 H 4 0.26910 0.00000 0.72990 0.00100 0.73090 H 5 0.26910 0.00000 0.72990 0.00100 0.73090 C 6 -0.48350 1.99947 4.46954 0.01450 6.48350 H 7 0.26910 0.00000 0.72990 0.00100 0.73090 H 8 0.26910 0.00000 0.72990 0.00100 0.73090 H 9 0.26910 0.00000 0.72990 0.00100 0.73090 C 10 -0.48350 1.99947 4.46954 0.01450 6.48350 H 11 0.26910 0.00000 0.72990 0.00100 0.73090 H 12 0.26910 0.00000 0.72990 0.00100 0.73090 H 13 0.26910 0.00000 0.72990 0.00100 0.73090 C 14 -0.48350 1.99947 4.46954 0.01450 6.48350 H 15 0.26910 0.00000 0.72990 0.00100 0.73090 H 16 0.26910 0.00000 0.72990 0.00100 0.73090 H 17 0.26910 0.00000 0.72990 0.00100 0.73090 ======================================================================= * Total * 1.00000 9.99736 31.92671 0.07593 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92671 ( 99.7710% of 32) Natural Minimal Basis 41.92407 ( 99.8192% of 42) Natural Rydberg Basis 0.07593 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.25)2p( 4.04) C 2 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 3 1S( 0.73) H 4 1S( 0.73) H 5 1S( 0.73) C 6 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.73) C 10 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 11 1S( 0.73) H 12 1S( 0.73) H 13 1S( 0.73) C 14 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 15 1S( 0.73) H 16 1S( 0.73) H 17 1S( 0.73) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82958 0.17042 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83223 ( 99.476% of 32) ================== ============================ Total Lewis 41.82958 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12721 ( 0.303% of 42) Rydberg non-Lewis 0.04321 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17042 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98451) BD ( 1) N 1 - C 2 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 2 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 2. (1.98451) BD ( 1) N 1 - C 6 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 6 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.5129 -0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 0.0234 0.0000 0.0000 3. (1.98451) BD ( 1) N 1 - C 10 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 10 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 4. (1.98451) BD ( 1) N 1 - C 14 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 14 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.5129 -0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 0.0234 0.0000 0.0000 5. (1.99118) BD ( 1) C 2 - H 3 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 6. (1.99118) BD ( 1) C 2 - H 4 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 7. (1.99118) BD ( 1) C 2 - H 5 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 8. (1.99118) BD ( 1) C 6 - H 7 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 9. (1.99118) BD ( 1) C 6 - H 8 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 10. (1.99118) BD ( 1) C 6 - H 9 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 11. (1.99118) BD ( 1) C 10 - H 11 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 12. (1.99118) BD ( 1) C 10 - H 12 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 13. (1.99118) BD ( 1) C 10 - H 13 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 14. (1.99118) BD ( 1) C 14 - H 15 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 15. (1.99118) BD ( 1) C 14 - H 16 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 16. (1.99118) BD ( 1) C 14 - H 17 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 17. (1.99950) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99946) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00070) RY*( 1) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 23. (0.00070) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 24. (0.00062) RY*( 3) N 1 s(100.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (0.00058) RY*( 4) N 1 s( 0.00%)p 1.00( 5.64%)d16.74( 94.36%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9714 0.0000 0.0000 26. (0.00058) RY*( 5) N 1 s( 0.00%)p 1.00( 5.64%)d16.74( 94.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2366 0.9714 0.0000 0.0000 0.0000 0.0000 27. (0.00058) RY*( 6) N 1 s( 0.00%)p 1.00( 5.64%)d16.74( 94.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2366 0.0000 0.0000 0.0000 0.9714 0.0000 0.0000 0.0000 28. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 94.41%)d 0.06( 5.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9716 0.2365 0.0000 0.0000 0.0000 0.0000 29. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 94.41%)d 0.06( 5.59%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9716 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2365 0.0000 0.0000 30. (0.00022) RY*( 9) N 1 s( 0.00%)p 1.00( 94.41%)d 0.06( 5.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9716 0.0000 0.0000 0.0000 0.2365 0.0000 0.0000 0.0000 31. (0.00000) RY*(10) N 1 s(100.00%) 32. (0.00304) RY*( 1) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1957 -0.0030 33. (0.00304) RY*( 2) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1032 -0.0978 -0.0030 -0.1957 34. (0.00145) RY*( 3) C 2 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 35. (0.00027) RY*( 4) C 2 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0941 0.0941 0.0941 0.0000 0.0000 36. (0.00001) RY*( 5) C 2 s( 1.86%)p 2.34( 4.36%)d50.41( 93.78%) 37. (0.00001) RY*( 6) C 2 s( 1.85%)p 2.36( 4.38%)d50.66( 93.77%) 38. (0.00001) RY*( 7) C 2 s( 1.93%)p 2.23( 4.30%)d48.52( 93.77%) 39. (0.00001) RY*( 8) C 2 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 40. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 41. (0.00000) RY*(10) C 2 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 42. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0294 -0.0202 43. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 46. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 0.0294 0.0294 47. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 50. (0.00050) RY*( 1) H 5 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0202 0.0294 51. (0.00006) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 52. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 5 s( 0.26%)p99.99( 99.74%) 54. (0.00304) RY*( 1) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1957 0.0030 55. (0.00304) RY*( 2) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1032 0.0978 -0.0030 -0.1957 56. (0.00145) RY*( 3) C 6 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 57. (0.00027) RY*( 4) C 6 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0941 -0.0941 -0.0941 0.0000 0.0000 58. (0.00001) RY*( 5) C 6 s( 1.86%)p 2.34( 4.36%)d50.41( 93.78%) 59. (0.00001) RY*( 6) C 6 s( 1.85%)p 2.36( 4.38%)d50.66( 93.77%) 60. (0.00001) RY*( 7) C 6 s( 1.93%)p 2.23( 4.30%)d48.52( 93.77%) 61. (0.00001) RY*( 8) C 6 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 62. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 63. (0.00000) RY*(10) C 6 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 64. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0202 0.0294 65. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 68. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 -0.0202 69. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 72. (0.00050) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 -0.0294 0.0294 73. (0.00006) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 76. (0.00304) RY*( 1) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1957 0.0030 77. (0.00304) RY*( 2) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1032 0.0978 0.0030 0.1957 78. (0.00145) RY*( 3) C 10 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 79. (0.00027) RY*( 4) C 10 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0941 -0.0941 0.0941 0.0000 0.0000 80. (0.00001) RY*( 5) C 10 s( 1.86%)p 2.34( 4.36%)d50.41( 93.78%) 81. (0.00001) RY*( 6) C 10 s( 1.85%)p 2.36( 4.38%)d50.66( 93.77%) 82. (0.00001) RY*( 7) C 10 s( 1.93%)p 2.23( 4.30%)d48.52( 93.77%) 83. (0.00001) RY*( 8) C 10 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 84. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 85. (0.00000) RY*(10) C 10 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 86. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 -0.0294 -0.0294 87. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 90. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0202 -0.0294 91. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 94. (0.00050) RY*( 1) H 13 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0202 95. (0.00006) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 96. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 13 s( 0.26%)p99.99( 99.74%) 98. (0.00304) RY*( 1) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1957 -0.0030 99. (0.00304) RY*( 2) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1032 -0.0978 0.0030 0.1957 100. (0.00145) RY*( 3) C 14 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 101. (0.00027) RY*( 4) C 14 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0941 0.0941 -0.0941 0.0000 0.0000 102. (0.00001) RY*( 5) C 14 s( 1.86%)p 2.34( 4.36%)d50.41( 93.78%) 103. (0.00001) RY*( 6) C 14 s( 1.85%)p 2.36( 4.38%)d50.66( 93.77%) 104. (0.00001) RY*( 7) C 14 s( 1.93%)p 2.23( 4.30%)d48.52( 93.77%) 105. (0.00001) RY*( 8) C 14 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 106. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 107. (0.00000) RY*(10) C 14 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 108. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 0.0294 -0.0294 109. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 112. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0202 -0.0294 113. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 116. (0.00050) RY*( 1) H 17 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 0.0202 117. (0.00006) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 17 s( 0.26%)p99.99( 99.74%) 120. (0.01804) BD*( 1) N 1 - C 2 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 2 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.5129 0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 -0.0234 0.0000 0.0000 121. (0.01804) BD*( 1) N 1 - C 6 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 6 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 122. (0.01804) BD*( 1) N 1 - C 10 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 10 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.5129 0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 -0.0234 0.0000 0.0000 123. (0.01804) BD*( 1) N 1 - C 14 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 14 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 124. (0.00459) BD*( 1) C 2 - H 3 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 125. (0.00459) BD*( 1) C 2 - H 4 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 126. (0.00459) BD*( 1) C 2 - H 5 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 127. (0.00459) BD*( 1) C 6 - H 7 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 128. (0.00459) BD*( 1) C 6 - H 8 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 129. (0.00459) BD*( 1) C 6 - H 9 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 130. (0.00459) BD*( 1) C 10 - H 11 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 131. (0.00459) BD*( 1) C 10 - H 12 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 132. (0.00459) BD*( 1) C 10 - H 13 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 133. (0.00459) BD*( 1) C 14 - H 15 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 134. (0.00459) BD*( 1) C 14 - H 16 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 135. (0.00459) BD*( 1) C 14 - H 17 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 55. RY*( 2) C 6 1.28 1.60 0.040 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 10 0.98 1.60 0.035 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 14 0.94 1.60 0.035 1. BD ( 1) N 1 - C 2 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /128. BD*( 1) C 6 - H 8 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /130. BD*( 1) C 10 - H 11 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /134. BD*( 1) C 14 - H 16 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 / 33. RY*( 2) C 2 1.28 1.60 0.040 2. BD ( 1) N 1 - C 6 / 76. RY*( 1) C 10 0.94 1.60 0.035 2. BD ( 1) N 1 - C 6 / 98. RY*( 1) C 14 0.98 1.60 0.035 2. BD ( 1) N 1 - C 6 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /124. BD*( 1) C 2 - H 3 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /131. BD*( 1) C 10 - H 12 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /133. BD*( 1) C 14 - H 15 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 / 32. RY*( 1) C 2 0.98 1.60 0.035 3. BD ( 1) N 1 - C 10 / 54. RY*( 1) C 6 0.94 1.60 0.035 3. BD ( 1) N 1 - C 10 / 99. RY*( 2) C 14 1.28 1.60 0.040 3. BD ( 1) N 1 - C 10 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /125. BD*( 1) C 2 - H 4 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /127. BD*( 1) C 6 - H 7 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /135. BD*( 1) C 14 - H 17 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 / 32. RY*( 1) C 2 0.94 1.60 0.035 4. BD ( 1) N 1 - C 14 / 54. RY*( 1) C 6 0.98 1.60 0.035 4. BD ( 1) N 1 - C 14 / 77. RY*( 2) C 10 1.28 1.60 0.040 4. BD ( 1) N 1 - C 14 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /126. BD*( 1) C 2 - H 5 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /129. BD*( 1) C 6 - H 9 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 1.08 1.18 0.032 5. BD ( 1) C 2 - H 3 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 6. BD ( 1) C 2 - H 4 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 7. BD ( 1) C 2 - H 5 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 8. BD ( 1) C 6 - H 7 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 9. BD ( 1) C 6 - H 8 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 10. BD ( 1) C 6 - H 9 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 11. BD ( 1) C 10 - H 11 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 12. BD ( 1) C 10 - H 12 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 13. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 14. BD ( 1) C 14 - H 15 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 15. BD ( 1) C 14 - H 16 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 16. BD ( 1) C 14 - H 17 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 17. CR ( 1) N 1 / 34. RY*( 3) C 2 0.77 15.39 0.097 17. CR ( 1) N 1 / 56. RY*( 3) C 6 0.77 15.39 0.097 17. CR ( 1) N 1 / 78. RY*( 3) C 10 0.77 15.39 0.097 17. CR ( 1) N 1 /100. RY*( 3) C 14 0.77 15.39 0.097 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.53 10.76 0.067 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.53 10.76 0.067 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.53 10.76 0.067 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.53 10.76 0.067 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.53 10.76 0.067 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.53 10.76 0.067 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.53 10.76 0.067 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.53 10.76 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 1.98451 -0.90695 55(v),128(v),130(v),134(v) 76(v),98(v),121(g),122(g) 123(g) 2. BD ( 1) N 1 - C 6 1.98451 -0.90695 33(v),124(v),131(v),133(v) 98(v),76(v),120(g),122(g) 123(g) 3. BD ( 1) N 1 - C 10 1.98451 -0.90695 99(v),125(v),127(v),135(v) 32(v),54(v),120(g),121(g) 123(g) 4. BD ( 1) N 1 - C 14 1.98451 -0.90695 77(v),126(v),129(v),132(v) 54(v),32(v),120(g),121(g) 122(g) 5. BD ( 1) C 2 - H 3 1.99118 -0.71138 121(v) 6. BD ( 1) C 2 - H 4 1.99118 -0.71138 122(v) 7. BD ( 1) C 2 - H 5 1.99118 -0.71138 123(v) 8. BD ( 1) C 6 - H 7 1.99118 -0.71138 122(v) 9. BD ( 1) C 6 - H 8 1.99118 -0.71138 120(v) 10. BD ( 1) C 6 - H 9 1.99118 -0.71138 123(v) 11. BD ( 1) C 10 - H 11 1.99118 -0.71138 120(v) 12. BD ( 1) C 10 - H 12 1.99118 -0.71138 121(v) 13. BD ( 1) C 10 - H 13 1.99118 -0.71138 123(v) 14. BD ( 1) C 14 - H 15 1.99118 -0.71138 121(v) 15. BD ( 1) C 14 - H 16 1.99118 -0.71138 120(v) 16. BD ( 1) C 14 - H 17 1.99118 -0.71138 122(v) 17. CR ( 1) N 1 1.99950 -14.47985 34(v),56(v),78(v),100(v) 18. CR ( 1) C 2 1.99946 -10.29156 42(v),46(v),50(v) 19. CR ( 1) C 6 1.99946 -10.29156 64(v),68(v),72(v) 20. CR ( 1) C 10 1.99946 -10.29156 86(v),90(v),94(v) 21. CR ( 1) C 14 1.99946 -10.29156 108(v),112(v),116(v) 22. RY*( 1) N 1 0.00070 1.71281 23. RY*( 2) N 1 0.00070 1.71281 24. RY*( 3) N 1 0.00062 1.57227 25. RY*( 4) N 1 0.00058 2.12532 26. RY*( 5) N 1 0.00058 2.12532 27. RY*( 6) N 1 0.00058 2.12532 28. RY*( 7) N 1 0.00022 0.78889 29. RY*( 8) N 1 0.00022 0.78889 30. RY*( 9) N 1 0.00022 0.78889 31. RY*( 10) N 1 0.00000 3.84443 32. RY*( 1) C 2 0.00304 0.69108 33. RY*( 2) C 2 0.00304 0.69108 34. RY*( 3) C 2 0.00145 0.91438 35. RY*( 4) C 2 0.00027 0.83216 36. RY*( 5) C 2 0.00001 2.16109 37. RY*( 6) C 2 0.00001 2.16100 38. RY*( 7) C 2 0.00001 2.15972 39. RY*( 8) C 2 0.00001 1.83147 40. RY*( 9) C 2 0.00001 1.83146 41. RY*( 10) C 2 0.00000 3.88505 42. RY*( 1) H 3 0.00050 0.46990 43. RY*( 2) H 3 0.00006 2.17022 44. RY*( 3) H 3 0.00005 2.15973 45. RY*( 4) H 3 0.00000 2.77192 46. RY*( 1) H 4 0.00050 0.46990 47. RY*( 2) H 4 0.00006 2.17022 48. RY*( 3) H 4 0.00005 2.15973 49. RY*( 4) H 4 0.00000 2.77192 50. RY*( 1) H 5 0.00050 0.46990 51. RY*( 2) H 5 0.00006 2.17022 52. RY*( 3) H 5 0.00005 2.15973 53. RY*( 4) H 5 0.00000 2.77192 54. RY*( 1) C 6 0.00304 0.69108 55. RY*( 2) C 6 0.00304 0.69108 56. RY*( 3) C 6 0.00145 0.91438 57. RY*( 4) C 6 0.00027 0.83216 58. RY*( 5) C 6 0.00001 2.16109 59. RY*( 6) C 6 0.00001 2.16100 60. RY*( 7) C 6 0.00001 2.15972 61. RY*( 8) C 6 0.00001 1.83147 62. RY*( 9) C 6 0.00001 1.83146 63. RY*( 10) C 6 0.00000 3.88505 64. RY*( 1) H 7 0.00050 0.46990 65. RY*( 2) H 7 0.00006 2.17022 66. RY*( 3) H 7 0.00005 2.15973 67. RY*( 4) H 7 0.00000 2.77192 68. RY*( 1) H 8 0.00050 0.46990 69. RY*( 2) H 8 0.00006 2.17022 70. RY*( 3) H 8 0.00005 2.15973 71. RY*( 4) H 8 0.00000 2.77192 72. RY*( 1) H 9 0.00050 0.46990 73. RY*( 2) H 9 0.00006 2.17022 74. RY*( 3) H 9 0.00005 2.15973 75. RY*( 4) H 9 0.00000 2.77192 76. RY*( 1) C 10 0.00304 0.69108 77. RY*( 2) C 10 0.00304 0.69108 78. RY*( 3) C 10 0.00145 0.91438 79. RY*( 4) C 10 0.00027 0.83216 80. RY*( 5) C 10 0.00001 2.16109 81. RY*( 6) C 10 0.00001 2.16100 82. RY*( 7) C 10 0.00001 2.15972 83. RY*( 8) C 10 0.00001 1.83147 84. RY*( 9) C 10 0.00001 1.83146 85. RY*( 10) C 10 0.00000 3.88505 86. RY*( 1) H 11 0.00050 0.46990 87. RY*( 2) H 11 0.00006 2.17022 88. RY*( 3) H 11 0.00005 2.15973 89. RY*( 4) H 11 0.00000 2.77192 90. RY*( 1) H 12 0.00050 0.46990 91. RY*( 2) H 12 0.00006 2.17022 92. RY*( 3) H 12 0.00005 2.15973 93. RY*( 4) H 12 0.00000 2.77192 94. RY*( 1) H 13 0.00050 0.46990 95. RY*( 2) H 13 0.00006 2.17022 96. RY*( 3) H 13 0.00005 2.15973 97. RY*( 4) H 13 0.00000 2.77192 98. RY*( 1) C 14 0.00304 0.69108 99. RY*( 2) C 14 0.00304 0.69108 100. RY*( 3) C 14 0.00145 0.91438 101. RY*( 4) C 14 0.00027 0.83216 102. RY*( 5) C 14 0.00001 2.16109 103. RY*( 6) C 14 0.00001 2.16100 104. RY*( 7) C 14 0.00001 2.15972 105. RY*( 8) C 14 0.00001 1.83147 106. RY*( 9) C 14 0.00001 1.83146 107. RY*( 10) C 14 0.00000 3.88505 108. RY*( 1) H 15 0.00050 0.46990 109. RY*( 2) H 15 0.00006 2.17022 110. RY*( 3) H 15 0.00005 2.15973 111. RY*( 4) H 15 0.00000 2.77192 112. RY*( 1) H 16 0.00050 0.46990 113. RY*( 2) H 16 0.00006 2.17022 114. RY*( 3) H 16 0.00005 2.15973 115. RY*( 4) H 16 0.00000 2.77192 116. RY*( 1) H 17 0.00050 0.46990 117. RY*( 2) H 17 0.00006 2.17022 118. RY*( 3) H 17 0.00005 2.15973 119. RY*( 4) H 17 0.00000 2.77192 120. BD*( 1) N 1 - C 2 0.01804 0.06160 121. BD*( 1) N 1 - C 6 0.01804 0.06160 122. BD*( 1) N 1 - C 10 0.01804 0.06160 123. BD*( 1) N 1 - C 14 0.01804 0.06160 124. BD*( 1) C 2 - H 3 0.00459 0.27766 125. BD*( 1) C 2 - H 4 0.00459 0.27766 126. BD*( 1) C 2 - H 5 0.00459 0.27766 127. BD*( 1) C 6 - H 7 0.00459 0.27766 128. BD*( 1) C 6 - H 8 0.00459 0.27766 129. BD*( 1) C 6 - H 9 0.00459 0.27766 130. BD*( 1) C 10 - H 11 0.00459 0.27766 131. BD*( 1) C 10 - H 12 0.00459 0.27766 132. BD*( 1) C 10 - H 13 0.00459 0.27766 133. BD*( 1) C 14 - H 15 0.00459 0.27766 134. BD*( 1) C 14 - H 16 0.00459 0.27766 135. BD*( 1) C 14 - H 17 0.00459 0.27766 ------------------------------- Total Lewis 41.82958 ( 99.5942%) Valence non-Lewis 0.12721 ( 0.3029%) Rydberg non-Lewis 0.04321 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0008 0.0009 0.0013 35.2305 35.2305 35.2305 Low frequencies --- 218.8078 317.4871 317.4871 Diagonal vibrational polarizability: 1.3862465 1.3862465 1.3862464 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 218.8078 317.4010 317.4010 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0284 0.0613 0.0613 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.01 -0.02 -0.01 0.02 -0.01 3 1 -0.20 0.20 0.00 0.10 -0.09 -0.04 -0.29 0.29 -0.01 4 1 0.00 -0.20 0.20 0.03 0.11 -0.11 -0.01 -0.26 0.26 5 1 0.20 0.00 -0.20 -0.07 0.01 0.06 0.27 0.03 -0.27 6 6 0.00 0.00 0.00 0.02 0.01 0.02 -0.01 0.02 0.01 7 1 -0.20 0.00 -0.20 -0.07 0.01 -0.07 0.27 0.03 0.27 8 1 0.20 -0.20 0.00 0.10 -0.09 0.04 -0.29 0.29 0.01 9 1 0.00 0.20 0.20 0.03 0.11 0.11 -0.01 -0.26 -0.26 10 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.01 -0.02 0.02 11 1 0.00 0.20 -0.20 -0.03 0.27 -0.27 0.01 0.07 -0.06 12 1 0.20 0.00 0.20 0.26 -0.01 0.26 0.11 -0.03 0.11 13 1 -0.20 -0.20 0.00 -0.29 -0.29 -0.01 -0.09 -0.10 0.04 14 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.01 -0.02 -0.02 15 1 0.00 -0.20 -0.20 -0.03 0.27 0.27 0.01 0.07 0.07 16 1 -0.20 0.00 0.20 0.26 -0.01 -0.26 0.11 -0.03 -0.11 17 1 0.20 0.20 0.00 -0.29 -0.29 0.01 -0.09 -0.10 -0.04 4 5 6 T1 E E Frequencies -- 317.4010 363.5509 363.5509 Red. masses -- 1.0333 2.3584 2.3584 Frc consts -- 0.0613 0.1837 0.1837 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.02 0.00 -0.12 0.12 0.00 -0.07 -0.07 0.14 3 1 0.18 -0.18 0.00 -0.17 0.17 0.00 0.01 0.01 0.30 4 1 -0.03 0.22 -0.21 -0.26 0.08 -0.09 -0.15 -0.15 0.14 5 1 -0.22 0.03 0.21 -0.08 0.26 0.09 -0.15 -0.15 0.14 6 6 0.02 -0.02 0.00 0.12 -0.12 0.00 0.07 0.07 0.14 7 1 0.22 -0.03 0.21 0.08 -0.26 0.09 0.15 0.15 0.14 8 1 -0.18 0.18 0.00 0.17 -0.17 0.00 -0.01 -0.01 0.30 9 1 0.03 -0.22 -0.21 0.26 -0.08 -0.09 0.15 0.15 0.14 10 6 0.02 0.02 0.00 -0.12 -0.12 0.00 -0.07 0.07 -0.14 11 1 0.03 0.22 -0.21 -0.26 -0.08 0.09 -0.15 0.15 -0.14 12 1 0.22 0.03 0.21 -0.08 -0.26 -0.09 -0.15 0.15 -0.14 13 1 -0.18 -0.18 0.00 -0.17 -0.17 0.00 0.01 -0.01 -0.30 14 6 -0.02 -0.02 0.00 0.12 0.12 0.00 0.07 -0.07 -0.14 15 1 -0.03 -0.21 -0.21 0.26 0.08 0.09 0.15 -0.15 -0.14 16 1 -0.21 -0.03 0.21 0.08 0.26 -0.09 0.15 -0.15 -0.14 17 1 0.18 0.18 0.00 0.17 0.17 0.00 -0.01 0.01 -0.30 7 8 9 T2 T2 T2 Frequencies -- 457.8549 457.8549 457.8549 Red. masses -- 2.3741 2.3741 2.3741 Frc consts -- 0.2932 0.2932 0.2932 IR Inten -- 0.2635 0.2635 0.2635 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.15 -0.01 0.15 0.02 -0.02 0.01 0.01 0.15 2 6 0.10 -0.04 0.10 -0.02 0.09 0.12 0.12 0.12 0.00 3 1 0.21 -0.06 0.19 0.00 0.20 0.24 0.02 0.02 -0.18 4 1 0.21 -0.05 0.21 -0.22 -0.02 0.04 0.20 0.21 -0.01 5 1 -0.01 -0.26 -0.02 -0.05 0.15 0.21 0.21 0.20 -0.01 6 6 0.12 -0.02 -0.09 0.00 0.12 -0.12 -0.10 -0.10 -0.04 7 1 0.03 -0.23 0.02 0.00 0.19 -0.21 -0.21 -0.20 -0.05 8 1 0.21 -0.05 -0.15 0.00 0.21 -0.20 0.01 0.01 -0.26 9 1 0.24 -0.01 -0.21 -0.17 0.03 -0.03 -0.20 -0.21 -0.05 10 6 -0.10 -0.01 0.12 -0.02 -0.12 -0.09 -0.12 0.10 -0.02 11 1 -0.15 -0.04 0.21 -0.22 -0.03 0.02 -0.24 0.21 -0.01 12 1 0.01 -0.21 0.04 -0.01 -0.24 -0.20 -0.21 0.16 -0.05 13 1 -0.20 0.00 0.24 -0.05 -0.21 -0.15 -0.03 -0.02 -0.22 14 6 -0.12 0.00 -0.12 -0.04 -0.10 0.10 0.10 -0.12 -0.02 15 1 -0.19 -0.01 -0.21 -0.26 0.01 -0.01 0.16 -0.21 -0.05 16 1 -0.02 -0.18 -0.03 -0.05 -0.20 0.21 0.21 -0.24 -0.01 17 1 -0.21 0.00 -0.20 -0.05 -0.21 0.20 -0.02 -0.03 -0.22 10 11 12 A1 T2 T2 Frequencies -- 736.0429 943.4426 943.4426 Red. masses -- 4.0379 2.6877 2.6877 Frc consts -- 1.2889 1.4095 1.4095 IR Inten -- 0.0000 21.4204 21.4204 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.06 0.06 0.22 -0.12 0.20 -0.02 2 6 0.15 0.15 0.15 -0.13 -0.13 -0.09 -0.05 0.03 -0.03 3 1 0.15 0.15 0.13 -0.20 -0.20 -0.22 0.12 -0.05 0.06 4 1 0.13 0.15 0.15 0.03 0.02 -0.06 0.21 0.08 0.20 5 1 0.15 0.13 0.15 0.01 0.03 -0.07 -0.18 -0.29 -0.24 6 6 -0.15 -0.15 0.15 0.06 0.06 0.01 -0.07 0.01 0.04 7 1 -0.15 -0.13 0.15 -0.15 -0.13 0.01 -0.17 -0.27 0.24 8 1 -0.15 -0.15 0.13 0.23 0.22 -0.31 0.07 -0.10 0.00 9 1 -0.13 -0.15 0.15 -0.13 -0.15 0.00 0.23 0.10 -0.19 10 6 0.15 -0.15 -0.15 0.11 -0.08 -0.04 0.10 -0.08 -0.13 11 1 0.13 -0.15 -0.15 -0.17 0.13 0.05 0.08 -0.16 -0.04 12 1 0.15 -0.13 -0.15 -0.03 -0.02 -0.11 0.22 -0.20 -0.14 13 1 0.15 -0.15 -0.13 0.18 -0.24 -0.26 -0.08 0.04 0.15 14 6 -0.15 0.15 -0.15 -0.08 0.11 -0.04 0.12 -0.10 0.14 15 1 -0.13 0.15 -0.15 -0.01 -0.04 -0.11 0.07 -0.14 0.05 16 1 -0.15 0.13 -0.15 0.13 -0.18 0.05 0.20 -0.18 0.15 17 1 -0.15 0.15 -0.13 -0.24 0.18 -0.26 -0.04 0.00 -0.09 13 14 15 T2 T1 T1 Frequencies -- 943.4426 1080.6148 1080.6148 Red. masses -- 2.6877 1.1939 1.1939 Frc consts -- 1.4095 0.8214 0.8214 IR Inten -- 21.4204 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.19 0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.07 -0.11 0.00 0.05 -0.05 -0.05 0.00 0.04 3 1 0.09 0.14 0.21 0.22 0.12 0.23 -0.10 -0.21 -0.22 4 1 -0.22 -0.23 -0.13 -0.01 -0.12 0.10 0.23 0.21 0.11 5 1 -0.16 -0.09 -0.02 -0.22 -0.23 -0.11 0.10 -0.01 -0.11 6 6 -0.11 -0.14 0.14 0.00 0.05 0.05 -0.05 0.00 -0.04 7 1 -0.10 -0.03 0.04 -0.22 -0.23 0.11 0.10 -0.01 0.11 8 1 -0.07 -0.02 -0.01 0.22 0.12 -0.23 -0.10 -0.21 0.22 9 1 -0.16 -0.17 0.16 -0.01 -0.12 -0.10 0.23 0.21 -0.11 10 6 -0.02 0.10 0.05 0.00 -0.05 0.04 0.05 0.00 0.05 11 1 -0.24 0.14 0.24 0.01 0.10 -0.11 -0.23 0.22 0.11 12 1 0.11 -0.23 -0.17 -0.21 0.23 0.11 -0.12 0.01 -0.10 13 1 -0.15 -0.01 0.07 0.21 -0.10 -0.22 0.12 -0.22 -0.23 14 6 0.05 0.03 -0.02 0.00 -0.05 -0.04 0.05 0.00 -0.05 15 1 -0.30 0.20 -0.21 0.01 0.10 0.11 -0.23 0.22 -0.11 16 1 0.05 -0.17 0.19 -0.21 0.23 -0.11 -0.12 0.01 0.11 17 1 0.01 -0.17 0.13 0.21 -0.10 0.22 0.12 -0.22 0.23 16 17 18 T1 E E Frequencies -- 1080.6148 1188.0140 1188.0140 Red. masses -- 1.1939 1.3017 1.3017 Frc consts -- 0.8214 1.0825 1.0825 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.05 0.00 -0.03 -0.03 0.07 0.06 -0.06 0.00 3 1 0.11 -0.11 0.00 -0.20 -0.20 -0.25 -0.11 0.11 0.00 4 1 0.23 0.11 0.22 0.12 0.19 0.00 -0.21 -0.11 -0.23 5 1 -0.11 -0.23 -0.22 0.19 0.12 0.00 0.11 0.21 0.23 6 6 0.05 -0.05 0.00 0.03 0.03 0.07 -0.06 0.06 0.00 7 1 0.11 0.23 -0.22 -0.19 -0.12 0.00 -0.11 -0.21 0.23 8 1 -0.11 0.11 0.00 0.20 0.20 -0.25 0.11 -0.11 0.00 9 1 -0.23 -0.11 0.22 -0.12 -0.19 0.00 0.21 0.11 -0.23 10 6 0.05 0.05 0.00 -0.03 0.03 -0.07 0.06 0.06 0.00 11 1 -0.23 0.11 0.22 0.12 -0.19 0.00 -0.21 0.11 0.23 12 1 0.11 -0.23 -0.22 0.19 -0.12 0.00 0.11 -0.21 -0.23 13 1 -0.11 -0.11 0.00 -0.20 0.20 0.25 -0.11 -0.11 0.00 14 6 -0.05 -0.05 0.00 0.03 -0.03 -0.07 -0.06 -0.06 0.00 15 1 0.23 -0.11 0.22 -0.12 0.19 0.00 0.21 -0.11 0.23 16 1 -0.11 0.23 -0.22 -0.19 0.12 0.00 -0.11 0.21 -0.23 17 1 0.11 0.11 0.00 0.20 -0.20 0.25 0.11 0.11 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.8937 1305.8937 1305.8937 Red. masses -- 2.0701 2.0701 2.0701 Frc consts -- 2.0799 2.0799 2.0799 IR Inten -- 1.0736 1.0736 1.0736 Atom AN X Y Z X Y Z X Y Z 1 7 0.16 -0.15 0.00 -0.09 -0.10 0.18 0.12 0.13 0.14 2 6 -0.08 0.07 0.00 0.04 0.05 -0.09 -0.04 -0.04 -0.04 3 1 0.20 -0.21 -0.01 0.21 0.20 0.23 0.02 0.03 0.07 4 1 0.21 0.09 0.28 -0.11 -0.28 0.08 0.05 0.00 0.01 5 1 -0.07 -0.20 -0.28 -0.28 -0.13 0.06 0.00 0.06 0.02 6 6 -0.08 0.07 0.00 0.02 0.03 -0.06 -0.05 -0.06 -0.07 7 1 -0.07 -0.20 0.28 0.07 -0.03 0.04 0.27 0.14 0.06 8 1 0.20 -0.21 0.00 -0.06 -0.08 0.12 -0.20 -0.19 0.21 9 1 0.21 0.08 -0.28 -0.01 0.07 0.02 0.12 0.27 0.07 10 6 -0.06 0.06 -0.02 0.03 0.06 -0.08 -0.07 -0.05 -0.06 11 1 0.12 -0.17 0.02 -0.07 -0.13 0.23 0.20 -0.19 -0.18 12 1 0.16 -0.11 0.04 0.23 -0.18 -0.12 0.07 0.13 0.26 13 1 -0.10 0.12 0.09 -0.27 0.02 0.18 0.06 0.27 0.14 14 6 -0.06 0.06 0.02 0.05 0.04 -0.07 -0.05 -0.07 -0.06 15 1 0.13 -0.18 -0.02 -0.17 0.22 -0.12 0.12 0.08 0.26 16 1 0.17 -0.11 -0.05 -0.12 -0.08 0.22 -0.20 0.20 -0.18 17 1 -0.10 0.12 -0.09 0.01 -0.26 0.18 0.27 0.05 0.14 22 23 24 T2 T2 T2 Frequencies -- 1456.0239 1456.0239 1456.0239 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4269 1.4269 1.4269 IR Inten -- 5.9209 5.9209 5.9209 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.03 0.00 0.03 0.03 0.00 0.00 0.00 0.04 2 6 -0.01 0.00 0.00 0.04 0.04 0.04 0.03 0.03 0.02 3 1 0.03 -0.01 0.02 -0.17 -0.17 -0.35 -0.10 -0.10 -0.22 4 1 0.03 0.01 0.03 -0.34 -0.15 -0.17 -0.23 -0.13 -0.10 5 1 0.01 0.01 -0.01 -0.15 -0.34 -0.17 -0.13 -0.23 -0.10 6 6 -0.01 0.00 0.00 0.04 0.04 -0.04 -0.03 -0.03 0.03 7 1 0.01 0.01 0.01 -0.14 -0.33 0.16 0.13 0.25 -0.11 8 1 0.03 -0.01 -0.02 -0.16 -0.16 0.34 0.11 0.11 -0.24 9 1 0.03 0.01 -0.03 -0.33 -0.14 0.16 0.25 0.13 -0.11 10 6 0.04 -0.04 -0.04 0.00 -0.01 0.00 -0.03 0.03 0.02 11 1 -0.33 0.15 0.17 -0.01 0.01 -0.01 0.24 -0.13 -0.10 12 1 -0.15 0.33 0.16 -0.01 0.03 0.03 0.13 -0.24 -0.10 13 1 -0.17 0.16 0.34 0.01 0.03 0.02 0.10 -0.10 -0.23 14 6 0.04 -0.04 0.04 0.00 -0.01 0.00 0.03 -0.03 0.02 15 1 -0.33 0.15 -0.17 -0.02 0.01 0.00 -0.24 0.13 -0.10 16 1 -0.15 0.33 -0.16 -0.01 0.04 -0.03 -0.13 0.24 -0.10 17 1 -0.17 0.16 -0.34 0.01 0.03 -0.03 -0.10 0.10 -0.23 25 26 27 T1 T1 T1 Frequencies -- 1489.9054 1489.9054 1489.9054 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3649 1.3649 1.3649 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.01 -0.01 0.01 0.02 -0.03 -0.02 0.02 0.00 3 1 -0.18 0.11 -0.09 0.02 -0.17 -0.18 0.27 -0.25 0.02 4 1 0.12 0.01 0.09 0.04 -0.28 0.31 -0.16 -0.16 0.03 5 1 -0.20 -0.04 0.17 -0.13 0.15 0.25 0.21 0.13 -0.10 6 6 0.02 -0.01 0.01 0.01 0.02 0.03 0.02 -0.02 0.00 7 1 -0.23 -0.06 -0.18 -0.16 0.12 -0.27 -0.16 -0.15 -0.03 8 1 -0.22 0.14 0.09 -0.02 -0.13 0.18 -0.24 0.26 -0.02 9 1 0.14 0.04 -0.08 0.06 -0.24 -0.30 0.13 0.21 0.10 10 6 -0.02 0.01 -0.03 -0.01 -0.02 0.01 0.02 0.02 0.00 11 1 -0.12 -0.16 0.27 -0.04 0.20 -0.17 0.16 -0.19 0.06 12 1 0.25 0.06 0.30 0.01 -0.12 -0.10 -0.21 0.15 -0.08 13 1 0.13 -0.02 -0.18 0.10 0.18 0.09 -0.27 -0.27 0.01 14 6 -0.02 0.01 0.03 -0.01 -0.02 -0.01 -0.02 -0.02 0.00 15 1 -0.14 -0.14 -0.26 -0.06 0.23 0.18 -0.13 0.18 0.07 16 1 0.27 0.04 -0.31 0.04 -0.15 0.08 0.16 -0.13 -0.05 17 1 0.17 0.02 0.18 0.15 0.22 -0.09 0.23 0.24 -0.01 28 29 30 E E A1 Frequencies -- 1504.2436 1504.2436 1509.5451 Red. masses -- 1.0342 1.0342 1.1746 Frc consts -- 1.3788 1.3788 1.5770 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.00 -0.01 -0.01 0.02 -0.04 -0.04 -0.04 3 1 -0.25 0.25 0.00 0.08 0.08 0.17 0.11 0.11 0.24 4 1 0.15 0.19 -0.06 -0.09 0.18 -0.25 0.24 0.11 0.11 5 1 -0.19 -0.15 0.06 0.18 -0.08 -0.26 0.11 0.24 0.11 6 6 -0.02 0.02 0.00 0.01 0.01 0.02 0.04 0.04 -0.04 7 1 0.19 0.15 0.06 -0.18 0.08 -0.26 -0.11 -0.24 0.11 8 1 0.25 -0.25 0.00 -0.08 -0.08 0.17 -0.11 -0.11 0.24 9 1 -0.15 -0.19 -0.06 0.09 -0.18 -0.25 -0.24 -0.11 0.11 10 6 0.02 0.02 0.00 -0.01 0.01 -0.02 -0.04 0.04 0.04 11 1 0.15 -0.19 0.06 -0.09 -0.18 0.25 0.24 -0.11 -0.11 12 1 -0.19 0.15 -0.06 0.18 0.08 0.26 0.11 -0.24 -0.11 13 1 -0.25 -0.25 0.00 0.08 -0.08 -0.17 0.11 -0.11 -0.24 14 6 -0.02 -0.02 0.00 0.01 -0.01 -0.02 0.04 -0.04 0.04 15 1 -0.15 0.19 0.06 0.09 0.18 0.25 -0.24 0.11 -0.11 16 1 0.19 -0.15 -0.06 -0.18 -0.08 0.26 -0.11 0.24 -0.11 17 1 0.25 0.25 0.00 -0.08 0.08 -0.17 -0.11 0.11 -0.24 31 32 33 T2 T2 T2 Frequencies -- 1534.7183 1534.7183 1534.7183 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4679 1.4679 1.4679 IR Inten -- 53.1781 53.1781 53.1781 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.02 -0.04 -0.04 0.04 0.00 -0.03 -0.03 -0.04 2 6 0.01 0.01 -0.02 -0.02 0.02 0.00 0.01 0.01 0.00 3 1 -0.11 -0.11 -0.23 0.29 -0.29 0.00 -0.01 -0.01 -0.03 4 1 0.11 -0.20 0.30 -0.20 -0.24 0.05 0.02 -0.02 0.05 5 1 -0.20 0.11 0.30 0.24 0.20 -0.05 -0.03 0.02 0.05 6 6 -0.01 -0.01 0.00 -0.02 0.02 0.00 -0.01 -0.01 -0.02 7 1 0.03 -0.03 0.06 0.24 0.20 0.06 0.20 -0.11 0.30 8 1 0.02 0.02 -0.04 0.29 -0.29 0.00 0.10 0.11 -0.23 9 1 -0.03 0.03 0.06 -0.20 -0.24 -0.05 -0.11 0.20 0.30 10 6 0.00 0.02 -0.01 0.00 0.00 -0.01 -0.02 0.00 -0.01 11 1 0.07 -0.28 0.22 -0.06 -0.12 0.17 -0.21 0.06 0.14 12 1 -0.05 0.21 0.15 0.12 0.06 0.18 0.28 -0.08 0.22 13 1 -0.14 -0.26 -0.13 0.07 -0.07 -0.14 0.27 0.15 -0.13 14 6 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.01 15 1 0.21 -0.05 0.15 -0.06 -0.12 -0.17 -0.08 0.29 0.22 16 1 -0.28 0.07 0.22 0.12 0.06 -0.17 0.06 -0.21 0.14 17 1 -0.27 -0.14 -0.13 0.07 -0.07 0.14 0.15 0.27 -0.13 34 35 36 T2 T2 T2 Frequencies -- 3087.4472 3087.4472 3087.4472 Red. masses -- 1.0300 1.0300 1.0300 Frc consts -- 5.7850 5.7850 5.7850 IR Inten -- 1.0727 1.0727 1.0727 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 3 1 -0.16 -0.16 0.17 -0.17 -0.17 0.18 0.17 0.17 -0.18 4 1 0.17 -0.16 -0.16 0.18 -0.17 -0.17 -0.17 0.16 0.16 5 1 -0.16 0.17 -0.16 -0.17 0.18 -0.17 0.16 -0.17 0.16 6 6 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 7 1 -0.17 0.18 0.17 -0.16 0.17 0.16 -0.16 0.17 0.16 8 1 -0.16 -0.16 -0.17 -0.16 -0.16 -0.17 -0.17 -0.17 -0.18 9 1 0.17 -0.16 0.16 0.18 -0.17 0.17 0.17 -0.16 0.16 10 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 11 1 -0.17 -0.16 -0.16 0.17 0.16 0.16 0.18 0.17 0.17 12 1 0.17 0.18 -0.17 -0.16 -0.17 0.16 -0.17 -0.18 0.17 13 1 0.16 -0.16 0.17 -0.16 0.16 -0.17 -0.17 0.17 -0.18 14 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 15 1 -0.18 -0.17 0.17 0.18 0.17 -0.17 -0.17 -0.16 0.16 16 1 0.17 0.18 0.17 -0.16 -0.17 -0.16 0.16 0.17 0.16 17 1 0.17 -0.17 -0.18 -0.16 0.16 0.17 0.16 -0.16 -0.17 37 38 39 A1 T1 T1 Frequencies -- 3094.6374 3189.3544 3189.3544 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8242 6.6450 6.6450 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.01 0.03 0.02 -0.05 0.02 -0.03 0.01 3 1 0.16 0.16 -0.17 -0.27 -0.27 0.28 0.09 0.08 -0.09 4 1 -0.17 0.16 0.16 -0.18 0.18 0.17 -0.10 0.09 0.09 5 1 0.16 -0.17 0.16 0.10 -0.10 0.09 -0.18 0.19 -0.18 6 6 0.01 0.01 -0.01 0.03 0.02 0.05 0.02 -0.03 -0.01 7 1 -0.16 0.17 0.16 0.09 -0.09 -0.08 -0.18 0.19 0.18 8 1 -0.16 -0.16 -0.17 -0.27 -0.27 -0.28 0.09 0.08 0.09 9 1 0.17 -0.16 0.16 -0.19 0.18 -0.18 -0.09 0.09 -0.09 10 6 -0.01 0.01 0.01 -0.03 -0.02 -0.01 -0.02 0.03 -0.05 11 1 -0.17 -0.16 -0.16 0.18 0.18 0.18 0.10 0.10 0.09 12 1 0.16 0.17 -0.16 0.09 0.09 -0.09 -0.18 -0.19 0.17 13 1 0.16 -0.16 0.17 0.08 -0.09 0.09 0.27 -0.27 0.28 14 6 0.01 -0.01 0.01 -0.03 -0.02 0.01 -0.02 0.03 0.05 15 1 0.17 0.16 -0.16 0.19 0.18 -0.18 0.09 0.10 -0.08 16 1 -0.16 -0.17 -0.16 0.09 0.10 0.10 -0.18 -0.19 -0.17 17 1 -0.16 0.16 0.17 0.08 -0.09 -0.09 0.27 -0.27 -0.28 40 41 42 T1 E E Frequencies -- 3189.3544 3190.1885 3190.1885 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6450 6.6558 6.6558 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.03 0.00 -0.03 0.03 0.00 0.02 0.02 -0.04 3 1 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.23 -0.23 0.24 4 1 -0.21 0.20 0.20 0.21 -0.20 -0.20 -0.12 0.12 0.11 5 1 -0.20 0.21 -0.20 0.20 -0.21 0.20 0.12 -0.12 0.11 6 6 -0.03 0.03 0.00 0.03 -0.03 0.00 -0.02 -0.02 -0.04 7 1 0.20 -0.21 -0.20 -0.20 0.21 0.20 -0.12 0.12 0.11 8 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.23 0.23 0.24 9 1 0.21 -0.20 0.20 -0.21 0.20 -0.20 0.12 -0.12 0.11 10 6 -0.03 -0.03 0.00 -0.03 -0.03 0.00 0.02 -0.02 0.04 11 1 0.21 0.20 0.20 0.21 0.20 0.20 -0.12 -0.12 -0.11 12 1 0.20 0.21 -0.20 0.20 0.21 -0.20 0.12 0.12 -0.11 13 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.23 0.23 -0.24 14 6 0.03 0.03 0.00 0.03 0.03 0.00 -0.02 0.02 0.04 15 1 -0.21 -0.20 0.20 -0.21 -0.20 0.20 0.12 0.12 -0.11 16 1 -0.20 -0.21 -0.20 -0.20 -0.21 -0.20 -0.12 -0.12 -0.11 17 1 0.01 0.01 0.00 0.01 0.00 0.00 0.23 -0.23 -0.24 43 44 45 T2 T2 T2 Frequencies -- 3194.3325 3194.3325 3194.3325 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6657 6.6657 6.6657 IR Inten -- 0.7841 0.7841 0.7841 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.04 -0.02 0.04 -0.02 -0.02 -0.02 -0.02 0.04 3 1 -0.13 -0.12 0.13 -0.11 -0.12 0.12 0.23 0.23 -0.24 4 1 0.11 -0.10 -0.11 -0.25 0.24 0.24 0.12 -0.12 -0.11 5 1 0.22 -0.23 0.22 -0.13 0.14 -0.14 -0.13 0.13 -0.12 6 6 -0.02 0.04 0.02 0.04 -0.02 0.02 0.02 0.02 0.04 7 1 0.22 -0.23 -0.22 -0.13 0.14 0.14 0.12 -0.12 -0.11 8 1 -0.13 -0.12 -0.13 -0.10 -0.11 -0.11 -0.23 -0.23 -0.24 9 1 0.10 -0.10 0.11 -0.25 0.23 -0.23 -0.13 0.13 -0.12 10 6 0.02 0.04 -0.02 0.04 0.02 0.02 0.02 -0.02 0.04 11 1 -0.14 -0.13 -0.14 -0.23 -0.22 -0.22 -0.12 -0.12 -0.12 12 1 -0.23 -0.25 0.23 -0.10 -0.11 0.11 0.12 0.12 -0.12 13 1 0.11 -0.10 0.11 -0.12 0.13 -0.13 -0.23 0.23 -0.24 14 6 0.02 0.04 0.02 0.04 0.02 -0.02 -0.02 0.02 0.04 15 1 -0.14 -0.13 0.14 -0.23 -0.22 0.22 0.12 0.12 -0.11 16 1 -0.24 -0.25 -0.24 -0.10 -0.10 -0.11 -0.12 -0.12 -0.11 17 1 0.12 -0.11 -0.12 -0.13 0.13 0.13 0.22 -0.22 -0.24 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.82855 390.82855 390.82855 X -0.06761 0.00000 0.99771 Y 0.99771 0.00000 0.06761 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22162 0.22162 0.22162 Rotational constants (GHZ): 4.61773 4.61773 4.61773 Zero-point vibrational energy 431983.4 (Joules/Mol) 103.24652 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 314.82 456.67 456.67 456.67 523.07 (Kelvin) 523.07 658.75 658.75 658.75 1059.00 1357.40 1357.40 1357.40 1554.76 1554.76 1554.76 1709.29 1709.29 1878.89 1878.89 1878.89 2094.89 2094.89 2094.89 2143.64 2143.64 2143.64 2164.27 2164.27 2171.90 2208.11 2208.11 2208.11 4442.14 4442.14 4442.14 4452.49 4588.76 4588.76 4588.76 4589.96 4589.96 4595.93 4595.93 4595.93 Zero-point correction= 0.164534 (Hartree/Particle) Thermal correction to Energy= 0.171005 Thermal correction to Enthalpy= 0.171949 Thermal correction to Gibbs Free Energy= 0.138176 Sum of electronic and zero-point Energies= -214.016793 Sum of electronic and thermal Energies= -214.010322 Sum of electronic and thermal Enthalpies= -214.009378 Sum of electronic and thermal Free Energies= -214.043151 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.307 24.579 71.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.530 18.618 11.602 Vibration 1 0.647 1.812 1.969 Vibration 2 0.704 1.640 1.323 Vibration 3 0.704 1.640 1.323 Vibration 4 0.704 1.640 1.323 Vibration 5 0.737 1.547 1.107 Vibration 6 0.737 1.547 1.107 Vibration 7 0.816 1.344 0.772 Vibration 8 0.816 1.344 0.772 Vibration 9 0.816 1.344 0.772 Q Log10(Q) Ln(Q) Total Bot 0.277811D-63 -63.556251 -146.343676 Total V=0 0.133010D+13 12.123885 27.916277 Vib (Bot) 0.152037D-74 -74.818051 -172.274929 Vib (Bot) 1 0.904458D+00 -0.043612 -0.100420 Vib (Bot) 2 0.593173D+00 -0.226819 -0.522270 Vib (Bot) 3 0.593173D+00 -0.226819 -0.522270 Vib (Bot) 4 0.593173D+00 -0.226819 -0.522270 Vib (Bot) 5 0.502972D+00 -0.298456 -0.687221 Vib (Bot) 6 0.502972D+00 -0.298456 -0.687221 Vib (Bot) 7 0.372147D+00 -0.429285 -0.988465 Vib (Bot) 8 0.372147D+00 -0.429285 -0.988465 Vib (Bot) 9 0.372147D+00 -0.429285 -0.988465 Vib (V=0) 0.727922D+01 0.862085 1.985023 Vib (V=0) 1 0.153346D+01 0.185673 0.427528 Vib (V=0) 2 0.127579D+01 0.105780 0.243567 Vib (V=0) 3 0.127579D+01 0.105780 0.243567 Vib (V=0) 4 0.127579D+01 0.105780 0.243567 Vib (V=0) 5 0.120921D+01 0.082502 0.189968 Vib (V=0) 6 0.120921D+01 0.082502 0.189968 Vib (V=0) 7 0.112329D+01 0.050493 0.116264 Vib (V=0) 8 0.112329D+01 0.050493 0.116264 Vib (V=0) 9 0.112329D+01 0.050493 0.116264 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728861D+04 3.862645 8.894068 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000029226 0.000029226 0.000029226 3 1 -0.000037126 -0.000037126 0.000121753 4 1 0.000121753 -0.000037126 -0.000037126 5 1 -0.000037126 0.000121753 -0.000037126 6 6 -0.000029226 -0.000029226 0.000029226 7 1 0.000037126 -0.000121753 -0.000037126 8 1 0.000037126 0.000037126 0.000121753 9 1 -0.000121753 0.000037126 -0.000037126 10 6 0.000029226 -0.000029226 -0.000029226 11 1 0.000121753 0.000037126 0.000037126 12 1 -0.000037126 -0.000121753 0.000037126 13 1 -0.000037126 0.000037126 -0.000121753 14 6 -0.000029226 0.000029226 -0.000029226 15 1 -0.000121753 -0.000037126 0.000037126 16 1 0.000037126 0.000121753 0.000037126 17 1 0.000037126 -0.000037126 -0.000121753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121753 RMS 0.000065860 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 --- 0.00183 0.00404 0.00404 0.00404 0.01092 Eigenvalues --- 0.01092 0.01730 0.01730 0.01730 0.05315 Eigenvalues --- 0.06418 0.06418 0.06418 0.06917 0.06917 Eigenvalues --- 0.06917 0.07933 0.07933 0.10850 0.10850 Eigenvalues --- 0.10850 0.11253 0.11253 0.11253 0.13279 Eigenvalues --- 0.13279 0.19529 0.19529 0.19529 0.23889 Eigenvalues --- 0.42309 0.42309 0.42309 0.61506 0.66965 Eigenvalues --- 0.66965 0.66965 0.77907 0.77907 0.77907 Eigenvalues --- 0.90635 0.90635 0.90635 0.94100 0.94100 Angle between quadratic step and forces= 46.36 degrees. ClnCor: largest displacement from symmetrization is 7.58D-12 for atom 15. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 3. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.64676 0.00003 0.00000 0.00015 0.00015 1.64691 Y2 1.64676 0.00003 0.00000 0.00015 0.00015 1.64691 Z2 1.64676 0.00003 0.00000 0.00015 0.00015 1.64691 X3 2.82767 -0.00004 0.00000 0.00030 0.00030 2.82796 Y3 2.82767 -0.00004 0.00000 0.00030 0.00030 2.82796 Z3 0.44020 0.00012 0.00000 0.00096 0.00096 0.44116 X4 0.44020 0.00012 0.00000 0.00096 0.00096 0.44116 Y4 2.82767 -0.00004 0.00000 0.00030 0.00030 2.82796 Z4 2.82767 -0.00004 0.00000 0.00030 0.00030 2.82796 X5 2.82767 -0.00004 0.00000 0.00030 0.00030 2.82796 Y5 0.44020 0.00012 0.00000 0.00096 0.00096 0.44116 Z5 2.82767 -0.00004 0.00000 0.00030 0.00030 2.82796 X6 -1.64676 -0.00003 0.00000 -0.00015 -0.00015 -1.64691 Y6 -1.64676 -0.00003 0.00000 -0.00015 -0.00015 -1.64691 Z6 1.64676 0.00003 0.00000 0.00015 0.00015 1.64691 X7 -2.82767 0.00004 0.00000 -0.00030 -0.00030 -2.82796 Y7 -0.44020 -0.00012 0.00000 -0.00096 -0.00096 -0.44116 Z7 2.82767 -0.00004 0.00000 0.00030 0.00030 2.82796 X8 -2.82767 0.00004 0.00000 -0.00030 -0.00030 -2.82796 Y8 -2.82767 0.00004 0.00000 -0.00030 -0.00030 -2.82796 Z8 0.44020 0.00012 0.00000 0.00096 0.00096 0.44116 X9 -0.44020 -0.00012 0.00000 -0.00096 -0.00096 -0.44116 Y9 -2.82767 0.00004 0.00000 -0.00030 -0.00030 -2.82796 Z9 2.82767 -0.00004 0.00000 0.00030 0.00030 2.82796 X10 1.64676 0.00003 0.00000 0.00015 0.00015 1.64691 Y10 -1.64676 -0.00003 0.00000 -0.00015 -0.00015 -1.64691 Z10 -1.64676 -0.00003 0.00000 -0.00015 -0.00015 -1.64691 X11 0.44020 0.00012 0.00000 0.00096 0.00096 0.44116 Y11 -2.82767 0.00004 0.00000 -0.00030 -0.00030 -2.82796 Z11 -2.82767 0.00004 0.00000 -0.00030 -0.00030 -2.82796 X12 2.82767 -0.00004 0.00000 0.00030 0.00030 2.82796 Y12 -0.44020 -0.00012 0.00000 -0.00096 -0.00096 -0.44116 Z12 -2.82767 0.00004 0.00000 -0.00030 -0.00030 -2.82796 X13 2.82767 -0.00004 0.00000 0.00030 0.00030 2.82796 Y13 -2.82767 0.00004 0.00000 -0.00030 -0.00030 -2.82796 Z13 -0.44020 -0.00012 0.00000 -0.00096 -0.00096 -0.44116 X14 -1.64676 -0.00003 0.00000 -0.00015 -0.00015 -1.64691 Y14 1.64676 0.00003 0.00000 0.00015 0.00015 1.64691 Z14 -1.64676 -0.00003 0.00000 -0.00015 -0.00015 -1.64691 X15 -0.44020 -0.00012 0.00000 -0.00096 -0.00096 -0.44116 Y15 2.82767 -0.00004 0.00000 0.00030 0.00030 2.82796 Z15 -2.82767 0.00004 0.00000 -0.00030 -0.00030 -2.82796 X16 -2.82767 0.00004 0.00000 -0.00030 -0.00030 -2.82796 Y16 0.44020 0.00012 0.00000 0.00096 0.00096 0.44116 Z16 -2.82767 0.00004 0.00000 -0.00030 -0.00030 -2.82796 X17 -2.82767 0.00004 0.00000 -0.00030 -0.00030 -2.82796 Y17 2.82767 -0.00004 0.00000 0.00030 0.00030 2.82796 Z17 -0.44020 -0.00012 0.00000 -0.00096 -0.00096 -0.44116 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.000958 0.001800 YES RMS Displacement 0.000512 0.001200 YES Predicted change in Energy=-5.937992D-07 Optimization completed. -- Stationary point found. 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TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 16:59:30 2019.