Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8180. 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 22-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\qz3617\Desktop\Computational lab MO\zqroptnch34_freq1. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- zqroptnchfreq341 ---------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87146 0.87146 0.87146 H 1.49635 0.23312 1.49635 H 1.49635 1.49635 0.23312 H 0.23312 1.49635 1.49635 C -0.87146 -0.87146 0.87146 H -1.49635 -0.23312 1.49635 H -1.49635 -1.49635 0.23312 H -0.23312 -1.49635 1.49635 C -0.87146 0.87146 -0.87146 H -0.23312 1.49635 -1.49635 H -1.49635 0.23312 -1.49635 H -1.49635 1.49635 -0.23312 C 0.87146 -0.87146 -0.87146 H 1.49635 -1.49635 -0.23312 H 0.23312 -1.49635 -1.49635 H 1.49635 -0.23312 -1.49635 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871455 0.871455 0.871455 2 1 0 1.496349 0.233118 1.496349 3 1 0 1.496349 1.496349 0.233118 4 1 0 0.233118 1.496349 1.496349 5 6 0 -0.871455 -0.871455 0.871455 6 1 0 -1.496349 -0.233118 1.496349 7 1 0 -1.496349 -1.496349 0.233118 8 1 0 -0.233118 -1.496349 1.496349 9 6 0 -0.871455 0.871455 -0.871455 10 1 0 -0.233118 1.496349 -1.496349 11 1 0 -1.496349 0.233118 -1.496349 12 1 0 -1.496349 1.496349 -0.233118 13 6 0 0.871455 -0.871455 -0.871455 14 1 0 1.496349 -1.496349 -0.233118 15 1 0 0.233118 -1.496349 -1.496349 16 1 0 1.496349 -0.233118 -1.496349 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.090165 1.786478 0.000000 4 H 1.090165 1.786478 1.786478 0.000000 5 C 2.464847 2.686460 3.408880 2.686460 0.000000 6 H 2.686460 3.028798 3.680088 2.445836 1.090165 7 H 3.408880 3.680088 4.232314 3.680088 1.090165 8 H 2.686460 2.445836 3.680088 3.028798 1.090165 9 C 2.464847 3.408880 2.686460 2.686460 2.464847 10 H 2.686460 3.680088 2.445836 3.028798 3.408880 11 H 3.408880 4.232314 3.680088 3.680088 2.686460 12 H 2.686460 3.680088 3.028798 2.445836 2.686460 13 C 2.464847 2.686460 2.686460 3.408880 2.464847 14 H 2.686460 2.445836 3.028798 3.680088 2.686460 15 H 3.408880 3.680088 3.680088 4.232314 2.686460 16 H 2.686460 3.028798 2.445836 3.680088 3.408880 17 N 1.509404 2.128959 2.128959 2.128959 1.509404 6 7 8 9 10 6 H 0.000000 7 H 1.786478 0.000000 8 H 1.786478 1.786478 0.000000 9 C 2.686460 2.686460 3.408880 0.000000 10 H 3.680088 3.680088 4.232314 1.090165 0.000000 11 H 3.028798 2.445836 3.680088 1.090165 1.786478 12 H 2.445836 3.028798 3.680088 1.090165 1.786478 13 C 3.408880 2.686460 2.686460 2.464847 2.686460 14 H 3.680088 3.028798 2.445836 3.408880 3.680088 15 H 3.680088 2.445836 3.028798 2.686460 3.028798 16 H 4.232314 3.680088 3.680088 2.686460 2.445836 17 N 2.128959 2.128959 2.128959 1.509404 2.128959 11 12 13 14 15 11 H 0.000000 12 H 1.786478 0.000000 13 C 2.686460 3.408880 0.000000 14 H 3.680088 4.232314 1.090165 0.000000 15 H 2.445836 3.680088 1.090165 1.786478 0.000000 16 H 3.028798 3.680088 1.090165 1.786478 1.786478 17 N 2.128959 2.128959 1.509404 2.128959 2.128959 16 17 16 H 0.000000 17 N 2.128959 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871455 0.871455 0.871455 2 1 0 1.496349 0.233118 1.496349 3 1 0 1.496349 1.496349 0.233118 4 1 0 0.233118 1.496349 1.496349 5 6 0 -0.871455 -0.871455 0.871455 6 1 0 -1.496349 -0.233118 1.496349 7 1 0 -1.496349 -1.496349 0.233118 8 1 0 -0.233118 -1.496349 1.496349 9 6 0 -0.871455 0.871455 -0.871455 10 1 0 -0.233118 1.496349 -1.496349 11 1 0 -1.496349 0.233118 -1.496349 12 1 0 -1.496349 1.496349 -0.233118 13 6 0 0.871455 -0.871455 -0.871455 14 1 0 1.496349 -1.496349 -0.233118 15 1 0 0.233118 -1.496349 -1.496349 16 1 0 1.496349 -0.233118 -1.496349 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174799 4.6174799 4.6174799 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 213.0909023853 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181284175 A.U. after 12 cycles NFock= 12 Conv=0.78D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=52710525. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.59D-02 3.15D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.91D-04 4.36D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.12D-06 6.39D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.76D-09 2.58D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-11 1.07D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.67D-14 4.33D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64881 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19647 -0.92556 -0.92556 -0.92556 -0.80747 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69897 -0.62246 -0.62246 Alpha occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13301 -0.06862 -0.06662 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01163 -0.01163 Alpha virt. eigenvalues -- -0.00424 -0.00424 -0.00424 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29164 0.29164 0.29164 0.29681 Alpha virt. eigenvalues -- 0.29681 0.37132 0.44846 0.44846 0.44846 Alpha virt. eigenvalues -- 0.54823 0.54823 0.54823 0.62482 0.62482 Alpha virt. eigenvalues -- 0.62482 0.67852 0.67852 0.67852 0.67969 Alpha virt. eigenvalues -- 0.73003 0.73119 0.73119 0.73119 0.73825 Alpha virt. eigenvalues -- 0.73825 0.77916 0.77916 0.77916 1.03591 Alpha virt. eigenvalues -- 1.03591 1.27494 1.27494 1.27494 1.30284 Alpha virt. eigenvalues -- 1.30284 1.30284 1.58818 1.61880 1.61880 Alpha virt. eigenvalues -- 1.61880 1.63897 1.63897 1.69273 1.69273 Alpha virt. eigenvalues -- 1.69273 1.82229 1.82229 1.82229 1.83662 Alpha virt. eigenvalues -- 1.86861 1.86861 1.86861 1.90597 1.91324 Alpha virt. eigenvalues -- 1.91324 1.91324 1.92369 1.92369 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21817 2.21817 2.21817 Alpha virt. eigenvalues -- 2.40717 2.40717 2.44142 2.44142 2.44142 Alpha virt. eigenvalues -- 2.47249 2.47848 2.47848 2.47848 2.66410 Alpha virt. eigenvalues -- 2.66410 2.66410 2.71267 2.71267 2.75279 Alpha virt. eigenvalues -- 2.75279 2.75279 2.95982 3.03758 3.03758 Alpha virt. eigenvalues -- 3.03758 3.20526 3.20526 3.20526 3.23326 Alpha virt. eigenvalues -- 3.23326 3.23326 3.32457 3.32457 3.96327 Alpha virt. eigenvalues -- 4.31130 4.33176 4.33176 4.33176 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64881 -10.41434 -10.41434 -10.41434 -10.41432 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 4 2PY -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 5 2PZ -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00160 0.00002 0.00002 -0.00018 8 3PY 0.00004 0.00002 0.00160 0.00002 -0.00018 9 3PZ 0.00004 0.00002 0.00002 0.00160 -0.00018 10 4XX 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 11 4YY 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 13 4XY 0.00010 -0.00008 -0.00008 0.00003 0.00001 14 4XZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 15 4YZ 0.00010 0.00003 -0.00008 -0.00008 0.00001 16 2 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 17 2S -0.00004 0.00096 0.00196 0.00096 0.00108 18 3PX 0.00004 -0.00002 0.00002 0.00009 0.00004 19 3PY 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 20 3PZ 0.00004 0.00009 0.00002 -0.00002 0.00004 21 3 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 22 2S -0.00004 0.00096 0.00096 0.00196 0.00108 23 3PX 0.00004 -0.00002 0.00009 0.00002 0.00004 24 3PY 0.00004 0.00009 -0.00002 0.00002 0.00004 25 3PZ 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 26 4 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 27 2S -0.00004 0.00196 0.00096 0.00096 0.00108 28 3PX 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 29 3PY 0.00004 0.00002 -0.00002 0.00009 0.00004 30 3PZ 0.00004 0.00002 0.00009 -0.00002 0.00004 31 5 C 1S 0.00000 -0.49653 -0.49653 0.49653 0.49637 32 2S -0.00003 -0.02514 -0.02514 0.02514 0.02434 33 2PX 0.00016 -0.00037 -0.00021 0.00021 0.00021 34 2PY 0.00016 -0.00021 -0.00037 0.00021 0.00021 35 2PZ -0.00016 0.00021 0.00021 -0.00037 -0.00021 36 3S -0.00017 0.00866 0.00866 -0.00866 -0.00552 37 3PX -0.00004 0.00160 0.00002 -0.00002 0.00018 38 3PY -0.00004 0.00002 0.00160 -0.00002 0.00018 39 3PZ 0.00004 -0.00002 -0.00002 0.00160 -0.00018 40 4XX 0.00010 0.00445 0.00436 -0.00436 -0.00457 41 4YY 0.00010 0.00436 0.00445 -0.00436 -0.00457 42 4ZZ 0.00010 0.00436 0.00436 -0.00445 -0.00457 43 4XY 0.00010 0.00008 0.00008 0.00003 0.00001 44 4XZ -0.00010 -0.00008 0.00003 0.00008 -0.00001 45 4YZ -0.00010 0.00003 -0.00008 0.00008 -0.00001 46 6 H 1S -0.00002 0.00006 -0.00014 -0.00006 -0.00015 47 2S -0.00004 -0.00096 -0.00196 0.00096 0.00108 48 3PX -0.00004 -0.00002 0.00002 -0.00009 -0.00004 49 3PY -0.00002 -0.00008 -0.00011 0.00008 0.00003 50 3PZ 0.00004 -0.00009 -0.00002 -0.00002 0.00004 51 7 H 1S -0.00002 0.00006 0.00006 0.00014 -0.00015 52 2S -0.00004 -0.00096 -0.00096 0.00196 0.00108 53 3PX -0.00004 -0.00002 0.00009 -0.00002 -0.00004 54 3PY -0.00004 0.00009 -0.00002 -0.00002 -0.00004 55 3PZ 0.00002 0.00008 0.00008 -0.00011 -0.00003 56 8 H 1S -0.00002 -0.00014 0.00006 -0.00006 -0.00015 57 2S -0.00004 -0.00196 -0.00096 0.00096 0.00108 58 3PX -0.00002 -0.00011 -0.00008 0.00008 0.00003 59 3PY -0.00004 0.00002 -0.00002 -0.00009 -0.00004 60 3PZ 0.00004 -0.00002 -0.00009 -0.00002 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0.00027 0.00000 134 4XZ 0.00041 0.00001 0.00027 0.00001 0.00000 135 4YZ 0.00041 0.00027 0.00001 0.00001 -0.00004 101 102 103 104 105 101 4YY 0.00056 102 4ZZ 0.00007 0.00056 103 4XY 0.00000 0.00000 0.00150 104 4XZ 0.00000 0.00000 0.00000 0.00150 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 106 14 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 107 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 108 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 109 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 110 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 111 15 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 112 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 113 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 114 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 115 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 116 16 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 117 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 118 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 119 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 120 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 121 17 N 1S 0.00000 0.00000 -0.00004 -0.00004 -0.00004 122 2S 0.00014 0.00014 0.00087 0.00087 0.00087 123 2PX 0.00026 0.00026 0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00062 0.00062 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 107 108 109 110 106 14 H 1S 0.21393 107 2S 0.09195 0.10133 108 3PX 0.00000 0.00000 0.00026 109 3PY 0.00000 0.00000 0.00000 0.00026 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 111 15 H 1S 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0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.09195 0.10133 113 3PX 0.00000 0.00000 0.00021 114 3PY 0.00000 0.00000 0.00000 0.00026 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 116 16 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 117 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 118 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09195 0.10133 118 3PX 0.00000 0.00000 0.00026 119 3PY 0.00000 0.00000 0.00000 0.00021 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00200 -0.00623 0.00003 0.00001 0.00005 128 3PY -0.00018 -0.00014 0.00001 -0.00003 0.00001 129 3PZ -0.00200 -0.00623 0.00005 0.00001 0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00009 0.00022 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40081 123 2PX 0.00000 0.00000 0.53112 124 2PY 0.00000 0.00000 0.00000 0.53112 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53112 126 3S -0.03896 0.38779 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15964 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15964 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15964 130 4XX -0.00068 -0.00460 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00460 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00460 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64201 127 3PX 0.00000 0.18057 128 3PY 0.00000 0.00000 0.18057 129 3PZ 0.00000 0.00000 0.00000 0.18057 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00118 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00006 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00006 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00118 132 4ZZ -0.00006 0.00118 133 4XY 0.00000 0.00000 0.00136 134 4XZ 0.00000 0.00000 0.00000 0.00136 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69481 3 2PX 0.69697 4 2PY 0.69697 5 2PZ 0.69697 6 3S 0.60776 7 3PX 0.27016 8 3PY 0.27016 9 3PZ 0.27016 10 4XX -0.01202 11 4YY -0.01202 12 4ZZ -0.01202 13 4XY 0.01189 14 4XZ 0.01189 15 4YZ 0.01189 16 2 H 1S 0.52577 17 2S 0.28074 18 3PX 0.00421 19 3PY 0.00345 20 3PZ 0.00421 21 3 H 1S 0.52577 22 2S 0.28074 23 3PX 0.00421 24 3PY 0.00421 25 3PZ 0.00345 26 4 H 1S 0.52577 27 2S 0.28074 28 3PX 0.00345 29 3PY 0.00421 30 3PZ 0.00421 31 5 C 1S 1.99207 32 2S 0.69481 33 2PX 0.69697 34 2PY 0.69697 35 2PZ 0.69697 36 3S 0.60776 37 3PX 0.27016 38 3PY 0.27016 39 3PZ 0.27016 40 4XX -0.01202 41 4YY -0.01202 42 4ZZ -0.01202 43 4XY 0.01189 44 4XZ 0.01189 45 4YZ 0.01189 46 6 H 1S 0.52577 47 2S 0.28074 48 3PX 0.00421 49 3PY 0.00345 50 3PZ 0.00421 51 7 H 1S 0.52577 52 2S 0.28074 53 3PX 0.00421 54 3PY 0.00421 55 3PZ 0.00345 56 8 H 1S 0.52577 57 2S 0.28074 58 3PX 0.00345 59 3PY 0.00421 60 3PZ 0.00421 61 9 C 1S 1.99207 62 2S 0.69481 63 2PX 0.69697 64 2PY 0.69697 65 2PZ 0.69697 66 3S 0.60776 67 3PX 0.27016 68 3PY 0.27016 69 3PZ 0.27016 70 4XX -0.01202 71 4YY -0.01202 72 4ZZ -0.01202 73 4XY 0.01189 74 4XZ 0.01189 75 4YZ 0.01189 76 10 H 1S 0.52577 77 2S 0.28074 78 3PX 0.00345 79 3PY 0.00421 80 3PZ 0.00421 81 11 H 1S 0.52577 82 2S 0.28074 83 3PX 0.00421 84 3PY 0.00345 85 3PZ 0.00421 86 12 H 1S 0.52577 87 2S 0.28074 88 3PX 0.00421 89 3PY 0.00421 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69481 93 2PX 0.69697 94 2PY 0.69697 95 2PZ 0.69697 96 3S 0.60776 97 3PX 0.27016 98 3PY 0.27016 99 3PZ 0.27016 100 4XX -0.01202 101 4YY -0.01202 102 4ZZ -0.01202 103 4XY 0.01189 104 4XZ 0.01189 105 4YZ 0.01189 106 14 H 1S 0.52577 107 2S 0.28074 108 3PX 0.00421 109 3PY 0.00421 110 3PZ 0.00345 111 15 H 1S 0.52577 112 2S 0.28074 113 3PX 0.00345 114 3PY 0.00421 115 3PZ 0.00421 116 16 H 1S 0.52577 117 2S 0.28074 118 3PX 0.00421 119 3PY 0.00345 120 3PZ 0.00421 121 17 N 1S 1.99176 122 2S 0.77960 123 2PX 0.82471 124 2PY 0.82471 125 2PZ 0.82471 126 3S 0.88671 127 3PX 0.41427 128 3PY 0.41427 129 3PZ 0.41427 130 4XX -0.00508 131 4YY -0.00508 132 4ZZ -0.00508 133 4XY 0.01243 134 4XZ 0.01243 135 4YZ 0.01243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928693 0.390121 0.390121 0.390121 -0.045924 -0.002990 2 H 0.390121 0.499894 -0.023038 -0.023038 -0.002990 -0.000389 3 H 0.390121 -0.023038 0.499894 -0.023038 0.003862 0.000010 4 H 0.390121 -0.023038 -0.023038 0.499894 -0.002990 0.003155 5 C -0.045924 -0.002990 0.003862 -0.002990 4.928693 0.390121 6 H -0.002990 -0.000389 0.000010 0.003155 0.390121 0.499894 7 H 0.003862 0.000010 -0.000192 0.000010 0.390121 -0.023038 8 H -0.002990 0.003155 0.000010 -0.000389 0.390121 -0.023038 9 C -0.045924 0.003862 -0.002990 -0.002990 -0.045924 -0.002990 10 H -0.002990 0.000010 0.003155 -0.000389 0.003862 0.000010 11 H 0.003862 -0.000192 0.000010 0.000010 -0.002990 -0.000389 12 H -0.002990 0.000010 -0.000389 0.003155 -0.002990 0.003155 13 C -0.045924 -0.002990 -0.002990 0.003862 -0.045924 0.003862 14 H -0.002990 0.003155 -0.000389 0.000010 -0.002990 0.000010 15 H 0.003862 0.000010 0.000010 -0.000192 -0.002990 0.000010 16 H -0.002990 -0.000389 0.003155 0.000010 0.003862 -0.000192 17 N 0.240694 -0.028836 -0.028836 -0.028836 0.240694 -0.028836 7 8 9 10 11 12 1 C 0.003862 -0.002990 -0.045924 -0.002990 0.003862 -0.002990 2 H 0.000010 0.003155 0.003862 0.000010 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002990 0.003155 0.000010 -0.000389 4 H 0.000010 -0.000389 -0.002990 -0.000389 0.000010 0.003155 5 C 0.390121 0.390121 -0.045924 0.003862 -0.002990 -0.002990 6 H -0.023038 -0.023038 -0.002990 0.000010 -0.000389 0.003155 7 H 0.499894 -0.023038 -0.002990 0.000010 0.003155 -0.000389 8 H -0.023038 0.499894 0.003862 -0.000192 0.000010 0.000010 9 C -0.002990 0.003862 4.928693 0.390121 0.390121 0.390121 10 H 0.000010 -0.000192 0.390121 0.499894 -0.023038 -0.023038 11 H 0.003155 0.000010 0.390121 -0.023038 0.499894 -0.023038 12 H -0.000389 0.000010 0.390121 -0.023038 -0.023038 0.499894 13 C -0.002990 -0.002990 -0.045924 -0.002990 -0.002990 0.003862 14 H -0.000389 0.003155 0.003862 0.000010 0.000010 -0.000192 15 H 0.003155 -0.000389 -0.002990 -0.000389 0.003155 0.000010 16 H 0.000010 0.000010 -0.002990 0.003155 -0.000389 0.000010 17 N -0.028836 -0.028836 0.240694 -0.028836 -0.028836 -0.028836 13 14 15 16 17 1 C -0.045924 -0.002990 0.003862 -0.002990 0.240694 2 H -0.002990 0.003155 0.000010 -0.000389 -0.028836 3 H -0.002990 -0.000389 0.000010 0.003155 -0.028836 4 H 0.003862 0.000010 -0.000192 0.000010 -0.028836 5 C -0.045924 -0.002990 -0.002990 0.003862 0.240694 6 H 0.003862 0.000010 0.000010 -0.000192 -0.028836 7 H -0.002990 -0.000389 0.003155 0.000010 -0.028836 8 H -0.002990 0.003155 -0.000389 0.000010 -0.028836 9 C -0.045924 0.003862 -0.002990 -0.002990 0.240694 10 H -0.002990 0.000010 -0.000389 0.003155 -0.028836 11 H -0.002990 0.000010 0.003155 -0.000389 -0.028836 12 H 0.003862 -0.000192 0.000010 0.000010 -0.028836 13 C 4.928693 0.390121 0.390121 0.390121 0.240694 14 H 0.390121 0.499894 -0.023038 -0.023038 -0.028836 15 H 0.390121 -0.023038 0.499894 -0.023038 -0.028836 16 H 0.390121 -0.023038 -0.023038 0.499894 -0.028836 17 N 0.240694 -0.028836 -0.028836 -0.028836 6.780349 Mulliken charges: 1 1 C -0.195626 2 H 0.181633 3 H 0.181633 4 H 0.181633 5 C -0.195626 6 H 0.181633 7 H 0.181633 8 H 0.181633 9 C -0.195626 10 H 0.181633 11 H 0.181633 12 H 0.181633 13 C -0.195626 14 H 0.181633 15 H 0.181633 16 H 0.181633 17 N -0.397098 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349274 5 C 0.349274 9 C 0.349274 13 C 0.349274 17 N -0.397098 APT charges: 1 1 C 0.190795 2 H 0.049953 3 H 0.049953 4 H 0.049953 5 C 0.190795 6 H 0.049953 7 H 0.049953 8 H 0.049953 9 C 0.190795 10 H 0.049953 11 H 0.049953 12 H 0.049953 13 C 0.190795 14 H 0.049953 15 H 0.049953 16 H 0.049953 17 N -0.362613 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340653 5 C 0.340653 9 C 0.340653 13 C 0.340653 17 N -0.362613 Electronic spatial extent (au): = 447.1200 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= -25.8373 YY= -25.8373 ZZ= -25.8373 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= 0.9874 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0880 YYYY= -181.0880 ZZZZ= -181.0880 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9810 XXZZ= -53.9810 YYZZ= -53.9810 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130909023853D+02 E-N=-9.116423669612D+02 KE= 2.120120782524D+02 Symmetry A KE= 8.621761445978D+01 Symmetry B1 KE= 4.193148793086D+01 Symmetry B2 KE= 4.193148793086D+01 Symmetry B3 KE= 4.193148793086D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648813 21.960532 2 (T2)--O -10.414342 15.884877 3 (T2)--O -10.414342 15.884877 4 (T2)--O -10.414342 15.884877 5 (A1)--O -10.414323 15.880946 6 (A1)--O -1.196469 1.779496 7 (T2)--O -0.925560 1.425121 8 (T2)--O -0.925560 1.425121 9 (T2)--O -0.925560 1.425121 10 (A1)--O -0.807469 1.477426 11 (T2)--O -0.698971 1.209890 12 (T2)--O -0.698971 1.209890 13 (T2)--O -0.698971 1.209890 14 (E)--O -0.622462 1.005203 15 (E)--O -0.622462 1.005203 16 (T1)--O -0.580338 1.123503 17 (T1)--O -0.580338 1.123503 18 (T1)--O -0.580338 1.123503 19 (T2)--O -0.579344 1.322353 20 (T2)--O -0.579344 1.322353 21 (T2)--O -0.579344 1.322353 22 (A1)--V -0.133005 1.097685 23 (A1)--V -0.068625 1.894032 24 (T2)--V -0.066622 1.237330 25 (T2)--V -0.066622 1.237330 26 (T2)--V -0.066622 1.237330 27 (T2)--V -0.026308 1.422353 28 (T2)--V -0.026308 1.422353 29 (T2)--V -0.026308 1.422353 30 (E)--V -0.011631 0.925573 31 (E)--V -0.011631 0.925573 32 (T2)--V -0.004242 1.251017 33 (T2)--V -0.004242 1.251017 34 (T2)--V -0.004242 1.251017 35 (T1)--V 0.038868 1.082432 36 (T1)--V 0.038868 1.082432 37 (T1)--V 0.038868 1.082432 38 (T2)--V 0.291640 1.860656 39 (T2)--V 0.291640 1.860656 40 (T2)--V 0.291640 1.860656 41 (E)--V 0.296805 1.612229 42 (E)--V 0.296805 1.612229 43 (A1)--V 0.371323 2.562145 44 (T2)--V 0.448463 1.799456 45 (T2)--V 0.448463 1.799456 46 (T2)--V 0.448463 1.799456 47 (T2)--V 0.548232 2.690289 48 (T2)--V 0.548232 2.690289 49 (T2)--V 0.548232 2.690289 50 (T1)--V 0.624821 2.184854 51 (T1)--V 0.624821 2.184854 52 (T1)--V 0.624821 2.184854 53 (T1)--V 0.678516 2.038722 54 (T1)--V 0.678516 2.038722 55 (T1)--V 0.678516 2.038722 56 (A1)--V 0.679686 2.465536 57 (A1)--V 0.730028 2.008228 58 (T2)--V 0.731192 2.542683 59 (T2)--V 0.731192 2.542683 60 (T2)--V 0.731192 2.542683 61 (E)--V 0.738251 2.409608 62 (E)--V 0.738251 2.409608 63 (T2)--V 0.779157 2.515084 64 (T2)--V 0.779157 2.515084 65 (T2)--V 0.779157 2.515084 66 (E)--V 1.035907 2.366892 67 (E)--V 1.035907 2.366892 68 (T2)--V 1.274939 2.475858 69 (T2)--V 1.274939 2.475858 70 (T2)--V 1.274939 2.475858 71 (T1)--V 1.302842 2.559928 72 (T1)--V 1.302842 2.559928 73 (T1)--V 1.302842 2.559928 74 (A1)--V 1.588176 3.270595 75 (T2)--V 1.618798 3.118058 76 (T2)--V 1.618798 3.118058 77 (T2)--V 1.618798 3.118058 78 (E)--V 1.638975 2.948451 79 (E)--V 1.638975 2.948451 80 (T2)--V 1.692729 3.372866 81 (T2)--V 1.692729 3.372866 82 (T2)--V 1.692729 3.372866 83 (T1)--V 1.822289 2.892470 84 (T1)--V 1.822289 2.892470 85 (T1)--V 1.822289 2.892470 86 (A2)--V 1.836619 2.834276 87 (T2)--V 1.868607 3.234797 88 (T2)--V 1.868607 3.234797 89 (T2)--V 1.868607 3.234797 90 (A1)--V 1.905969 3.698738 91 (T1)--V 1.913243 3.202644 92 (T1)--V 1.913243 3.202644 93 (T1)--V 1.913243 3.202644 94 (E)--V 1.923691 3.138807 95 (E)--V 1.923691 3.138807 96 (T2)--V 2.104975 3.465597 97 (T2)--V 2.104975 3.465597 98 (T2)--V 2.104975 3.465597 99 (T1)--V 2.218168 3.347267 100 (T1)--V 2.218168 3.347267 101 (T1)--V 2.218168 3.347267 102 (E)--V 2.407167 3.679645 103 (E)--V 2.407167 3.679645 104 (T2)--V 2.441422 3.628234 105 (T2)--V 2.441422 3.628234 106 (T2)--V 2.441422 3.628234 107 (A1)--V 2.472486 3.568816 108 (T2)--V 2.478483 3.768908 109 (T2)--V 2.478483 3.768908 110 (T2)--V 2.478483 3.768908 111 (T1)--V 2.664104 3.788475 112 (T1)--V 2.664104 3.788475 113 (T1)--V 2.664104 3.788475 114 (E)--V 2.712667 4.020620 115 (E)--V 2.712667 4.020620 116 (T2)--V 2.752792 4.201892 117 (T2)--V 2.752792 4.201892 118 (T2)--V 2.752792 4.201892 119 (A1)--V 2.959816 4.909532 120 (T2)--V 3.037584 4.951343 121 (T2)--V 3.037584 4.951343 122 (T2)--V 3.037584 4.951343 123 (T1)--V 3.205263 5.056630 124 (T1)--V 3.205263 5.056630 125 (T1)--V 3.205263 5.056630 126 (T2)--V 3.233261 5.099075 127 (T2)--V 3.233261 5.099075 128 (T2)--V 3.233261 5.099075 129 (E)--V 3.324575 5.147198 130 (E)--V 3.324575 5.147198 131 (A1)--V 3.963270 10.541455 132 (A1)--V 4.311301 10.095287 133 (T2)--V 4.331759 10.115391 134 (T2)--V 4.331759 10.115391 135 (T2)--V 4.331759 10.115391 Total kinetic energy from orbitals= 2.120120782524D+02 Exact polarizability: 47.613 0.000 47.613 0.000 0.000 47.613 Approx polarizability: 63.536 0.000 63.536 0.000 0.000 63.536 ******************************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: zqroptnchfreq341 Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29165 2 C 1 S Val( 2S) 1.11515 -0.47637 3 C 1 S Ryd( 3S) 0.00132 1.10842 4 C 1 S Ryd( 4S) 0.00001 4.13165 5 C 1 px Val( 2p) 1.11811 -0.28836 6 C 1 px Ryd( 3p) 0.00313 0.48243 7 C 1 py Val( 2p) 1.11811 -0.28836 8 C 1 py Ryd( 3p) 0.00313 0.48243 9 C 1 pz Val( 2p) 1.11811 -0.28836 10 C 1 pz Ryd( 3p) 0.00313 0.48243 11 C 1 dxy Ryd( 3d) 0.00114 2.26508 12 C 1 dxz Ryd( 3d) 0.00114 2.26508 13 C 1 dyz Ryd( 3d) 0.00114 2.26508 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85425 15 C 1 dz2 Ryd( 3d) 0.00017 1.85425 16 H 2 S Val( 1S) 0.72993 -0.09191 17 H 2 S Ryd( 2S) 0.00050 0.47455 18 H 2 px Ryd( 2p) 0.00019 2.37462 19 H 2 py Ryd( 2p) 0.00012 2.35335 20 H 2 pz Ryd( 2p) 0.00019 2.37462 21 H 3 S Val( 1S) 0.72993 -0.09191 22 H 3 S Ryd( 2S) 0.00050 0.47455 23 H 3 px Ryd( 2p) 0.00019 2.37462 24 H 3 py Ryd( 2p) 0.00019 2.37462 25 H 3 pz Ryd( 2p) 0.00012 2.35335 26 H 4 S Val( 1S) 0.72993 -0.09191 27 H 4 S Ryd( 2S) 0.00050 0.47455 28 H 4 px Ryd( 2p) 0.00012 2.35335 29 H 4 py Ryd( 2p) 0.00019 2.37462 30 H 4 pz Ryd( 2p) 0.00019 2.37462 31 C 5 S Cor( 1S) 1.99947 -10.29165 32 C 5 S Val( 2S) 1.11515 -0.47637 33 C 5 S Ryd( 3S) 0.00132 1.10842 34 C 5 S Ryd( 4S) 0.00001 4.13165 35 C 5 px Val( 2p) 1.11811 -0.28836 36 C 5 px Ryd( 3p) 0.00313 0.48243 37 C 5 py Val( 2p) 1.11811 -0.28836 38 C 5 py Ryd( 3p) 0.00313 0.48243 39 C 5 pz Val( 2p) 1.11811 -0.28836 40 C 5 pz Ryd( 3p) 0.00313 0.48243 41 C 5 dxy Ryd( 3d) 0.00114 2.26508 42 C 5 dxz Ryd( 3d) 0.00114 2.26508 43 C 5 dyz Ryd( 3d) 0.00114 2.26508 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85425 45 C 5 dz2 Ryd( 3d) 0.00017 1.85425 46 H 6 S Val( 1S) 0.72993 -0.09191 47 H 6 S Ryd( 2S) 0.00050 0.47455 48 H 6 px Ryd( 2p) 0.00019 2.37462 49 H 6 py Ryd( 2p) 0.00012 2.35335 50 H 6 pz Ryd( 2p) 0.00019 2.37462 51 H 7 S Val( 1S) 0.72993 -0.09191 52 H 7 S Ryd( 2S) 0.00050 0.47455 53 H 7 px Ryd( 2p) 0.00019 2.37462 54 H 7 py Ryd( 2p) 0.00019 2.37462 55 H 7 pz Ryd( 2p) 0.00012 2.35335 56 H 8 S Val( 1S) 0.72993 -0.09191 57 H 8 S Ryd( 2S) 0.00050 0.47455 58 H 8 px Ryd( 2p) 0.00012 2.35335 59 H 8 py Ryd( 2p) 0.00019 2.37462 60 H 8 pz Ryd( 2p) 0.00019 2.37462 61 C 9 S Cor( 1S) 1.99947 -10.29165 62 C 9 S Val( 2S) 1.11515 -0.47637 63 C 9 S Ryd( 3S) 0.00132 1.10842 64 C 9 S Ryd( 4S) 0.00001 4.13165 65 C 9 px Val( 2p) 1.11811 -0.28836 66 C 9 px Ryd( 3p) 0.00313 0.48243 67 C 9 py Val( 2p) 1.11811 -0.28836 68 C 9 py Ryd( 3p) 0.00313 0.48243 69 C 9 pz Val( 2p) 1.11811 -0.28836 70 C 9 pz Ryd( 3p) 0.00313 0.48243 71 C 9 dxy Ryd( 3d) 0.00114 2.26508 72 C 9 dxz Ryd( 3d) 0.00114 2.26508 73 C 9 dyz Ryd( 3d) 0.00114 2.26508 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85425 75 C 9 dz2 Ryd( 3d) 0.00017 1.85425 76 H 10 S Val( 1S) 0.72993 -0.09191 77 H 10 S Ryd( 2S) 0.00050 0.47455 78 H 10 px Ryd( 2p) 0.00012 2.35335 79 H 10 py Ryd( 2p) 0.00019 2.37462 80 H 10 pz Ryd( 2p) 0.00019 2.37462 81 H 11 S Val( 1S) 0.72993 -0.09191 82 H 11 S Ryd( 2S) 0.00050 0.47455 83 H 11 px Ryd( 2p) 0.00019 2.37462 84 H 11 py Ryd( 2p) 0.00012 2.35335 85 H 11 pz Ryd( 2p) 0.00019 2.37462 86 H 12 S Val( 1S) 0.72993 -0.09191 87 H 12 S Ryd( 2S) 0.00050 0.47455 88 H 12 px Ryd( 2p) 0.00019 2.37462 89 H 12 py Ryd( 2p) 0.00019 2.37462 90 H 12 pz Ryd( 2p) 0.00012 2.35335 91 C 13 S Cor( 1S) 1.99947 -10.29165 92 C 13 S Val( 2S) 1.11515 -0.47637 93 C 13 S Ryd( 3S) 0.00132 1.10842 94 C 13 S Ryd( 4S) 0.00001 4.13165 95 C 13 px Val( 2p) 1.11811 -0.28836 96 C 13 px Ryd( 3p) 0.00313 0.48243 97 C 13 py Val( 2p) 1.11811 -0.28836 98 C 13 py Ryd( 3p) 0.00313 0.48243 99 C 13 pz Val( 2p) 1.11811 -0.28836 100 C 13 pz Ryd( 3p) 0.00313 0.48243 101 C 13 dxy Ryd( 3d) 0.00114 2.26508 102 C 13 dxz Ryd( 3d) 0.00114 2.26508 103 C 13 dyz Ryd( 3d) 0.00114 2.26508 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85425 105 C 13 dz2 Ryd( 3d) 0.00017 1.85425 106 H 14 S Val( 1S) 0.72993 -0.09191 107 H 14 S Ryd( 2S) 0.00050 0.47455 108 H 14 px Ryd( 2p) 0.00019 2.37462 109 H 14 py Ryd( 2p) 0.00019 2.37462 110 H 14 pz Ryd( 2p) 0.00012 2.35335 111 H 15 S Val( 1S) 0.72993 -0.09191 112 H 15 S Ryd( 2S) 0.00050 0.47455 113 H 15 px Ryd( 2p) 0.00012 2.35335 114 H 15 py Ryd( 2p) 0.00019 2.37462 115 H 15 pz Ryd( 2p) 0.00019 2.37462 116 H 16 S Val( 1S) 0.72993 -0.09191 117 H 16 S Ryd( 2S) 0.00050 0.47455 118 H 16 px Ryd( 2p) 0.00019 2.37462 119 H 16 py Ryd( 2p) 0.00012 2.35335 120 H 16 pz Ryd( 2p) 0.00019 2.37462 121 N 17 S Cor( 1S) 1.99950 -14.47975 122 N 17 S Val( 2S) 1.25376 -0.81910 123 N 17 S Ryd( 3S) 0.00062 1.57283 124 N 17 S Ryd( 4S) 0.00000 3.84415 125 N 17 px Val( 2p) 1.34530 -0.49710 126 N 17 px Ryd( 3p) 0.00024 0.77525 127 N 17 py Val( 2p) 1.34530 -0.49710 128 N 17 py Ryd( 3p) 0.00024 0.77525 129 N 17 pz Val( 2p) 1.34530 -0.49710 130 N 17 pz Ryd( 3p) 0.00024 0.77525 131 N 17 dxy Ryd( 3d) 0.00106 2.14136 132 N 17 dxz Ryd( 3d) 0.00106 2.14136 133 N 17 dyz Ryd( 3d) 0.00106 2.14136 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71280 135 N 17 dz2 Ryd( 3d) 0.00070 1.71280 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48344 1.99947 4.46948 0.01450 6.48344 H 2 0.26907 0.00000 0.72993 0.00100 0.73093 H 3 0.26907 0.00000 0.72993 0.00100 0.73093 H 4 0.26907 0.00000 0.72993 0.00100 0.73093 C 5 -0.48344 1.99947 4.46948 0.01450 6.48344 H 6 0.26907 0.00000 0.72993 0.00100 0.73093 H 7 0.26907 0.00000 0.72993 0.00100 0.73093 H 8 0.26907 0.00000 0.72993 0.00100 0.73093 C 9 -0.48344 1.99947 4.46948 0.01450 6.48344 H 10 0.26907 0.00000 0.72993 0.00100 0.73093 H 11 0.26907 0.00000 0.72993 0.00100 0.73093 H 12 0.26907 0.00000 0.72993 0.00100 0.73093 C 13 -0.48344 1.99947 4.46948 0.01450 6.48344 H 14 0.26907 0.00000 0.72993 0.00100 0.73093 H 15 0.26907 0.00000 0.72993 0.00100 0.73093 H 16 0.26907 0.00000 0.72993 0.00100 0.73093 N 17 -0.29508 1.99950 5.28967 0.00591 7.29508 ======================================================================= * Total * 1.00000 9.99736 31.92671 0.07593 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92671 ( 99.7710% of 32) Natural Minimal Basis 41.92407 ( 99.8192% of 42) Natural Rydberg Basis 0.07593 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82960 0.17040 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83225 ( 99.476% of 32) ================== ============================ Total Lewis 41.82960 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12717 ( 0.303% of 42) Rydberg non-Lewis 0.04323 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17040 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.78%)p 3.80( 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 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.78%)p 3.80( 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 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 12. (1.98452) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.78%)p 3.80( 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 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -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 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.5152 -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. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 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 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1956 -0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2008 -0.1031 -0.0977 -0.0030 -0.1956 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0759 0.0759 0.0759 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1911 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0941 0.0941 0.0941 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0202 0.0294 33. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0294 -0.0202 37. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 0.0294 0.0294 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1956 0.0030 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2008 0.1031 0.0977 -0.0030 -0.1956 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0759 -0.0759 -0.0759 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1911 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0941 -0.0941 -0.0941 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0202 0.0294 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 -0.0202 59. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 -0.0294 0.0294 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1956 -0.0030 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2008 0.1031 -0.0977 0.0030 0.1956 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0759 0.0759 -0.0759 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1911 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0941 0.0941 -0.0941 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 0.0294 -0.0294 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0202 -0.0294 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 0.0202 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1956 0.0030 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2008 -0.1031 0.0977 0.0030 0.1956 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0759 -0.0759 0.0759 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1911 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0941 -0.0941 0.0941 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0202 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 -0.0294 -0.0294 103. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0202 -0.0294 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 112. (0.00062) RY*( 3) N 17 s(100.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.76%)d16.35( 94.24%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9708 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.76%)d16.35( 94.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2392 0.9708 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.76%)d16.35( 94.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2392 0.0000 0.0000 0.0000 0.9708 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.2392 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2392 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 0.0000 0.0000 0.2392 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 121. (0.00459) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 122. (0.00459) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 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 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 124. (0.00459) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00459) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 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 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 128. (0.00459) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 129. (0.00459) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 130. (0.00459) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.78%)p 3.80( 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 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 132. (0.00459) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 133. (0.00459) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 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 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.5152 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. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 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 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.041 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.94 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.98 1.60 0.035 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.041 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.98 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.94 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.98 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.28 1.60 0.041 12. BD ( 1) C 9 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.98 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.94 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.041 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71140 131(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71140 127(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71140 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90691 45(v),125(v),129(v),133(v) 88(v),66(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71140 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71140 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71140 131(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90691 23(v),121(v),128(v),134(v) 66(v),88(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71140 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71140 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71140 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90691 89(v),120(v),126(v),132(v) 44(v),22(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71140 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71140 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71140 127(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90691 67(v),122(v),124(v),130(v) 22(v),44(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29151 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29151 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29151 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29151 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47989 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69107 23. RY*( 2) C 1 0.00304 0.69107 24. RY*( 3) C 1 0.00145 0.91442 25. RY*( 4) C 1 0.00027 0.83237 26. RY*( 5) C 1 0.00001 2.16129 27. RY*( 6) C 1 0.00001 2.16119 28. RY*( 7) C 1 0.00001 2.15991 29. RY*( 8) C 1 0.00001 1.83153 30. RY*( 9) C 1 0.00001 1.83151 31. RY*( 10) C 1 0.00000 3.88480 32. RY*( 1) H 2 0.00050 0.46984 33. RY*( 2) H 2 0.00006 2.17031 34. RY*( 3) H 2 0.00005 2.15984 35. RY*( 4) H 2 0.00000 2.77213 36. RY*( 1) H 3 0.00050 0.46984 37. RY*( 2) H 3 0.00006 2.17031 38. RY*( 3) H 3 0.00005 2.15984 39. RY*( 4) H 3 0.00000 2.77213 40. RY*( 1) H 4 0.00050 0.46984 41. RY*( 2) H 4 0.00006 2.17031 42. RY*( 3) H 4 0.00005 2.15984 43. RY*( 4) H 4 0.00000 2.77213 44. RY*( 1) C 5 0.00304 0.69107 45. RY*( 2) C 5 0.00304 0.69107 46. RY*( 3) C 5 0.00145 0.91442 47. RY*( 4) C 5 0.00027 0.83237 48. RY*( 5) C 5 0.00001 2.16129 49. RY*( 6) C 5 0.00001 2.16119 50. RY*( 7) C 5 0.00001 2.15991 51. RY*( 8) C 5 0.00001 1.83153 52. RY*( 9) C 5 0.00001 1.83151 53. RY*( 10) C 5 0.00000 3.88480 54. RY*( 1) H 6 0.00050 0.46984 55. RY*( 2) H 6 0.00006 2.17031 56. RY*( 3) H 6 0.00005 2.15984 57. RY*( 4) H 6 0.00000 2.77213 58. RY*( 1) H 7 0.00050 0.46984 59. RY*( 2) H 7 0.00006 2.17031 60. RY*( 3) H 7 0.00005 2.15984 61. RY*( 4) H 7 0.00000 2.77213 62. RY*( 1) H 8 0.00050 0.46984 63. RY*( 2) H 8 0.00006 2.17031 64. RY*( 3) H 8 0.00005 2.15984 65. RY*( 4) H 8 0.00000 2.77213 66. RY*( 1) C 9 0.00304 0.69107 67. RY*( 2) C 9 0.00304 0.69107 68. RY*( 3) C 9 0.00145 0.91442 69. RY*( 4) C 9 0.00027 0.83237 70. RY*( 5) C 9 0.00001 2.16129 71. RY*( 6) C 9 0.00001 2.16119 72. RY*( 7) C 9 0.00001 2.15991 73. RY*( 8) C 9 0.00001 1.83153 74. RY*( 9) C 9 0.00001 1.83151 75. RY*( 10) C 9 0.00000 3.88480 76. RY*( 1) H 10 0.00050 0.46984 77. RY*( 2) H 10 0.00006 2.17031 78. RY*( 3) H 10 0.00005 2.15984 79. RY*( 4) H 10 0.00000 2.77213 80. RY*( 1) H 11 0.00050 0.46984 81. RY*( 2) H 11 0.00006 2.17031 82. RY*( 3) H 11 0.00005 2.15984 83. RY*( 4) H 11 0.00000 2.77213 84. RY*( 1) H 12 0.00050 0.46984 85. RY*( 2) H 12 0.00006 2.17031 86. RY*( 3) H 12 0.00005 2.15984 87. RY*( 4) H 12 0.00000 2.77213 88. RY*( 1) C 13 0.00304 0.69107 89. RY*( 2) C 13 0.00304 0.69107 90. RY*( 3) C 13 0.00145 0.91442 91. RY*( 4) C 13 0.00027 0.83237 92. RY*( 5) C 13 0.00001 2.16129 93. RY*( 6) C 13 0.00001 2.16119 94. RY*( 7) C 13 0.00001 2.15991 95. RY*( 8) C 13 0.00001 1.83153 96. RY*( 9) C 13 0.00001 1.83151 97. RY*( 10) C 13 0.00000 3.88480 98. RY*( 1) H 14 0.00050 0.46984 99. RY*( 2) H 14 0.00006 2.17031 100. RY*( 3) H 14 0.00005 2.15984 101. RY*( 4) H 14 0.00000 2.77213 102. RY*( 1) H 15 0.00050 0.46984 103. RY*( 2) H 15 0.00006 2.17031 104. RY*( 3) H 15 0.00005 2.15984 105. RY*( 4) H 15 0.00000 2.77213 106. RY*( 1) H 16 0.00050 0.46984 107. RY*( 2) H 16 0.00006 2.17031 108. RY*( 3) H 16 0.00005 2.15984 109. RY*( 4) H 16 0.00000 2.77213 110. RY*( 1) N 17 0.00070 1.71280 111. RY*( 2) N 17 0.00070 1.71280 112. RY*( 3) N 17 0.00062 1.57253 113. RY*( 4) N 17 0.00058 2.12427 114. RY*( 5) N 17 0.00058 2.12427 115. RY*( 6) N 17 0.00058 2.12427 116. RY*( 7) N 17 0.00022 0.79007 117. RY*( 8) N 17 0.00022 0.79007 118. RY*( 9) N 17 0.00022 0.79007 119. RY*( 10) N 17 0.00000 3.84416 120. BD*( 1) C 1 - H 2 0.00459 0.27783 121. BD*( 1) C 1 - H 3 0.00459 0.27783 122. BD*( 1) C 1 - H 4 0.00459 0.27783 123. BD*( 1) C 1 - N 17 0.01803 0.06157 124. BD*( 1) C 5 - H 6 0.00459 0.27783 125. BD*( 1) C 5 - H 7 0.00459 0.27783 126. BD*( 1) C 5 - H 8 0.00459 0.27783 127. BD*( 1) C 5 - N 17 0.01803 0.06157 128. BD*( 1) C 9 - H 10 0.00459 0.27783 129. BD*( 1) C 9 - H 11 0.00459 0.27783 130. BD*( 1) C 9 - H 12 0.00459 0.27783 131. BD*( 1) C 9 - N 17 0.01803 0.06157 132. BD*( 1) C 13 - H 14 0.00459 0.27783 133. BD*( 1) C 13 - H 15 0.00459 0.27783 134. BD*( 1) C 13 - H 16 0.00459 0.27783 135. BD*( 1) C 13 - N 17 0.01803 0.06157 ------------------------------- Total Lewis 41.82960 ( 99.5943%) Valence non-Lewis 0.12717 ( 0.3028%) Rydberg non-Lewis 0.04323 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0013 -0.0011 -0.0008 21.4310 21.4310 21.4310 Low frequencies --- 188.2136 292.4076 292.4076 Diagonal vibrational polarizability: 1.3978975 1.3978975 1.3978975 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 188.2136 292.4069 292.4069 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0210 0.0520 0.0520 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 0.00 -0.02 0.00 0.02 2 1 0.20 0.00 -0.20 -0.22 0.03 0.21 0.18 0.00 -0.18 3 1 -0.20 0.20 0.00 0.18 -0.18 0.00 -0.21 0.21 0.03 4 1 0.00 -0.20 0.20 -0.03 0.22 -0.21 -0.03 -0.21 0.21 5 6 0.00 0.00 0.00 0.02 -0.02 0.00 -0.02 0.00 -0.02 6 1 -0.20 0.00 -0.20 0.21 -0.03 0.21 0.18 0.00 0.18 7 1 0.20 -0.20 0.00 -0.18 0.18 0.00 -0.22 0.21 -0.03 8 1 0.00 0.20 0.20 0.03 -0.21 -0.21 -0.03 -0.21 -0.22 9 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.02 0.00 -0.02 10 1 0.00 -0.20 -0.20 -0.03 -0.21 -0.21 0.03 -0.21 -0.22 11 1 -0.20 0.00 0.20 -0.21 -0.03 0.21 -0.18 0.00 0.18 12 1 0.20 0.20 0.00 0.18 0.18 0.00 0.22 0.21 -0.03 13 6 0.00 0.00 0.00 0.02 0.02 0.00 0.02 0.00 0.02 14 1 -0.20 -0.20 0.00 -0.18 -0.18 0.00 0.21 0.21 0.03 15 1 0.00 0.20 -0.20 0.03 0.22 -0.21 0.03 -0.21 0.21 16 1 0.20 0.00 0.20 0.22 0.03 0.21 -0.18 0.00 -0.18 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 292.4069 361.8785 361.8785 Red. masses -- 1.0331 2.3477 2.3477 Frc consts -- 0.0520 0.1811 0.1811 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.13 0.01 0.12 -0.07 0.14 -0.08 2 1 -0.21 -0.03 0.21 -0.17 0.01 0.17 0.02 0.30 0.00 3 1 0.21 -0.21 0.03 -0.09 0.10 0.25 -0.15 0.14 -0.16 4 1 0.00 0.18 -0.18 -0.26 -0.08 0.07 -0.14 0.15 -0.16 5 6 0.00 -0.02 -0.02 0.13 -0.01 0.12 0.07 -0.14 -0.08 6 1 -0.21 -0.03 -0.21 0.17 -0.01 0.17 -0.02 -0.30 0.00 7 1 0.21 -0.21 -0.03 0.09 -0.10 0.25 0.15 -0.14 -0.16 8 1 0.00 0.18 0.18 0.26 0.08 0.07 0.14 -0.15 -0.16 9 6 0.00 0.02 0.02 0.13 0.01 -0.12 0.07 0.14 0.08 10 1 0.00 -0.18 -0.18 0.26 -0.08 -0.07 0.14 0.15 0.16 11 1 -0.21 0.03 0.22 0.17 0.01 -0.17 -0.02 0.30 0.00 12 1 0.21 0.22 0.03 0.09 0.10 -0.25 0.15 0.14 0.16 13 6 0.00 0.02 -0.02 -0.13 -0.01 -0.12 -0.07 -0.14 0.08 14 1 0.21 0.22 -0.03 -0.09 -0.10 -0.25 -0.15 -0.14 0.16 15 1 0.00 -0.18 0.18 -0.26 0.08 -0.07 -0.14 -0.15 0.16 16 1 -0.21 0.03 -0.22 -0.17 -0.01 -0.17 0.02 -0.30 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 456.2807 456.2807 456.2807 Red. masses -- 2.3668 2.3668 2.3668 Frc consts -- 0.2903 0.2903 0.2903 IR Inten -- 0.2505 0.2505 0.2505 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.15 0.06 0.08 -0.02 0.13 0.12 -0.01 -0.06 2 1 0.13 0.28 0.12 -0.05 -0.21 0.06 0.16 -0.08 -0.16 3 1 -0.01 0.15 -0.02 0.19 0.02 0.28 0.09 -0.15 -0.22 4 1 -0.01 0.16 -0.01 0.10 -0.07 0.21 0.35 0.12 0.04 5 6 -0.09 0.00 -0.09 0.12 0.03 -0.12 -0.02 -0.15 0.03 6 1 -0.17 -0.01 -0.17 0.05 -0.13 -0.05 -0.12 -0.34 0.13 7 1 -0.02 0.14 -0.30 0.20 0.02 -0.18 0.08 -0.16 -0.07 8 1 -0.30 -0.15 -0.03 0.19 0.02 -0.20 0.08 -0.15 -0.08 9 6 0.06 -0.16 0.06 -0.13 -0.02 -0.08 0.05 0.00 -0.12 10 1 -0.01 -0.16 -0.02 -0.28 0.02 -0.19 0.22 -0.14 -0.09 11 1 0.13 -0.29 0.12 -0.06 -0.21 0.04 0.16 -0.06 -0.17 12 1 -0.02 -0.15 -0.03 -0.21 -0.07 -0.10 -0.04 0.13 -0.34 13 6 -0.09 0.00 -0.09 -0.08 -0.07 0.09 -0.09 0.14 0.10 14 1 -0.03 -0.14 -0.30 -0.21 -0.07 0.20 -0.05 0.14 0.05 15 1 -0.30 0.15 -0.02 -0.19 -0.07 0.21 -0.04 0.13 0.05 16 1 -0.17 0.00 -0.17 0.03 -0.30 -0.03 -0.12 0.20 0.13 17 7 0.10 0.00 0.11 0.03 0.14 -0.03 -0.10 0.05 0.10 10 11 12 A1 T2 T2 Frequencies -- 735.9770 940.8621 940.8621 Red. masses -- 4.0032 2.6863 2.6863 Frc consts -- 1.2776 1.4010 1.4010 IR Inten -- 0.0000 21.7774 21.7774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.08 0.00 -0.05 0.12 0.14 0.14 2 1 -0.15 -0.14 -0.15 -0.18 -0.28 -0.24 0.07 0.00 0.03 3 1 -0.15 -0.15 -0.14 0.07 -0.09 0.01 0.11 0.06 0.04 4 1 -0.14 -0.15 -0.15 0.21 0.08 0.18 0.15 0.15 0.17 5 6 0.15 0.15 -0.15 -0.06 0.02 0.04 0.02 0.04 -0.10 6 1 0.15 0.14 -0.15 -0.19 -0.29 0.24 0.15 0.08 0.00 7 1 0.15 0.15 -0.14 0.11 -0.05 -0.06 -0.12 -0.17 0.23 8 1 0.14 0.15 -0.15 0.20 0.07 -0.19 0.23 0.24 -0.13 9 6 0.15 -0.15 0.15 0.10 -0.07 0.13 0.04 -0.11 0.06 10 1 0.14 -0.15 0.15 0.07 -0.15 0.03 0.21 -0.12 0.23 11 1 0.15 -0.14 0.15 0.22 -0.22 0.16 -0.10 0.21 -0.13 12 1 0.15 -0.15 0.14 -0.08 0.03 -0.14 0.17 -0.03 0.10 13 6 -0.15 0.15 0.15 0.12 -0.09 -0.14 -0.06 -0.02 -0.02 14 1 -0.15 0.15 0.14 -0.04 -0.01 0.08 -0.05 0.19 0.17 15 1 -0.14 0.15 0.15 0.05 -0.13 -0.03 0.29 -0.21 -0.19 16 1 -0.15 0.14 0.15 0.21 -0.20 -0.16 -0.01 0.13 0.17 17 7 0.00 0.00 0.00 -0.11 0.21 0.02 -0.19 -0.09 -0.12 13 14 15 T2 T1 T1 Frequencies -- 940.8621 1077.8024 1077.8024 Red. masses -- 2.6863 1.1941 1.1941 Frc consts -- 1.4010 0.8173 0.8173 IR Inten -- 21.7774 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.04 0.00 0.05 -0.05 0.05 -0.05 0.00 2 1 0.16 0.12 0.00 -0.22 -0.23 -0.11 0.11 0.23 0.22 3 1 -0.21 -0.22 -0.30 0.22 0.11 0.23 -0.11 0.11 0.00 4 1 0.16 0.18 0.03 0.00 -0.11 0.11 -0.23 -0.11 -0.22 5 6 0.13 0.14 -0.10 0.00 0.05 0.05 -0.05 0.05 0.00 6 1 0.01 -0.02 -0.07 -0.22 -0.23 0.11 -0.11 -0.23 0.22 7 1 0.19 0.17 -0.19 0.22 0.11 -0.23 0.11 -0.11 0.00 8 1 0.02 0.03 -0.09 0.00 -0.11 -0.11 0.23 0.11 -0.22 9 6 -0.10 0.06 -0.02 0.00 -0.05 -0.05 0.05 0.05 0.00 10 1 0.21 -0.15 0.09 0.00 0.11 0.11 -0.23 0.11 -0.22 11 1 0.02 0.05 -0.13 -0.22 0.23 -0.11 0.11 -0.23 0.22 12 1 -0.16 0.24 -0.25 0.22 -0.11 0.23 -0.11 -0.11 0.00 13 6 0.07 -0.11 -0.04 0.00 -0.05 0.05 -0.05 -0.05 0.00 14 1 0.24 -0.15 -0.24 0.22 -0.11 -0.23 0.11 0.11 0.00 15 1 0.07 0.00 -0.15 0.00 0.11 -0.11 0.23 -0.11 -0.22 16 1 -0.13 0.19 0.07 -0.22 0.23 0.11 -0.11 0.23 0.22 17 7 -0.09 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1077.8024 1184.5114 1184.5114 Red. masses -- 1.1941 1.3049 1.3049 Frc consts -- 0.8173 1.0787 1.0787 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.05 -0.03 0.07 -0.04 0.06 -0.01 -0.05 2 1 0.11 0.00 -0.11 -0.21 -0.24 -0.18 -0.09 0.03 0.13 3 1 -0.11 -0.22 -0.23 0.21 0.03 0.15 0.09 0.22 0.20 4 1 0.23 0.22 0.11 0.10 -0.02 0.18 -0.23 -0.22 -0.13 5 6 -0.05 0.00 -0.05 0.03 -0.07 -0.04 -0.06 0.01 -0.05 6 1 0.11 0.00 0.11 0.21 0.24 -0.18 0.09 -0.03 0.13 7 1 -0.11 -0.22 0.23 -0.21 -0.03 0.15 -0.09 -0.22 0.20 8 1 0.23 0.22 -0.11 -0.10 0.02 0.18 0.23 0.22 -0.13 9 6 0.05 0.00 -0.05 0.03 0.07 0.04 -0.06 -0.01 0.05 10 1 -0.23 0.22 -0.11 -0.10 -0.02 -0.18 0.23 -0.22 0.13 11 1 -0.11 0.00 0.11 0.21 -0.24 0.18 0.09 0.03 -0.13 12 1 0.11 -0.22 0.23 -0.21 0.03 -0.15 -0.09 0.22 -0.20 13 6 0.05 0.00 0.05 -0.03 -0.07 0.04 0.06 0.01 0.05 14 1 0.11 -0.22 -0.23 0.21 -0.03 -0.15 0.09 -0.22 -0.20 15 1 -0.23 0.22 0.11 0.10 0.02 -0.18 -0.23 0.22 0.13 16 1 -0.11 0.00 -0.11 -0.21 0.24 0.18 -0.09 -0.03 -0.13 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.6927 1305.6927 1305.6927 Red. masses -- 2.0684 2.0684 2.0684 Frc consts -- 2.0777 2.0777 2.0777 IR Inten -- 1.0801 1.0801 1.0801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.09 -0.04 0.09 -0.01 0.06 0.01 0.04 2 1 0.26 0.06 -0.14 -0.14 -0.23 -0.24 0.03 0.03 0.10 3 1 -0.15 -0.25 -0.23 0.23 -0.14 0.04 -0.09 0.07 -0.05 4 1 0.16 0.29 -0.01 0.14 0.00 0.27 -0.12 -0.03 -0.11 5 6 -0.04 0.00 0.07 -0.04 0.09 0.01 0.08 0.02 0.07 6 1 -0.12 -0.05 0.03 -0.15 -0.23 0.24 -0.22 -0.04 -0.17 7 1 0.14 0.04 -0.14 0.24 -0.13 -0.05 0.10 0.26 -0.19 8 1 0.04 -0.09 -0.10 0.13 -0.01 -0.27 -0.19 -0.28 0.04 9 6 -0.06 -0.01 0.08 -0.02 0.09 0.02 0.07 0.04 0.05 10 1 0.18 -0.26 0.08 0.01 -0.12 -0.16 -0.16 0.00 -0.23 11 1 0.19 0.02 -0.20 0.19 -0.19 0.09 0.12 -0.15 0.19 12 1 -0.07 0.27 -0.21 -0.19 0.01 -0.09 -0.21 -0.10 -0.09 13 6 -0.04 -0.04 0.08 -0.02 0.09 -0.02 0.09 0.03 0.06 14 1 0.22 -0.02 -0.16 -0.19 0.01 0.08 -0.02 -0.29 -0.16 15 1 0.07 0.11 -0.19 0.01 -0.11 0.16 -0.23 0.24 0.16 16 1 -0.19 0.13 0.09 0.18 -0.19 -0.09 -0.13 -0.07 -0.26 17 7 0.11 0.04 -0.19 0.07 -0.21 0.00 -0.18 -0.06 -0.12 22 23 24 T2 T2 T2 Frequencies -- 1455.5795 1455.5795 1455.5795 Red. masses -- 1.1442 1.1442 1.1442 Frc consts -- 1.4283 1.4283 1.4283 IR Inten -- 5.4590 5.4590 5.4590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 -0.01 -0.02 -0.02 0.03 0.02 0.03 2 1 0.17 0.34 0.15 0.04 0.13 0.08 -0.09 -0.20 -0.09 3 1 0.14 0.16 0.32 0.06 0.08 0.14 -0.12 -0.09 -0.21 4 1 0.33 0.17 0.14 0.12 0.05 0.06 -0.22 -0.09 -0.12 5 6 0.02 0.01 -0.01 -0.04 -0.05 0.04 0.03 0.02 -0.03 6 1 -0.07 -0.10 0.03 0.16 0.35 -0.17 -0.09 -0.19 0.08 7 1 -0.04 -0.03 0.08 0.15 0.18 -0.35 -0.11 -0.08 0.20 8 1 -0.10 -0.06 0.04 0.34 0.16 -0.16 -0.20 -0.08 0.11 9 6 -0.04 0.04 -0.04 0.00 0.01 -0.01 -0.03 0.03 -0.04 10 1 0.31 -0.16 0.13 0.06 -0.02 0.03 0.27 -0.11 0.14 11 1 0.16 -0.32 0.15 0.02 -0.07 0.05 0.11 -0.25 0.12 12 1 0.13 -0.15 0.31 0.02 -0.05 0.08 0.14 -0.12 0.27 13 6 0.02 -0.01 -0.01 -0.03 0.04 0.04 -0.04 0.03 0.04 14 1 -0.05 0.04 0.10 0.12 -0.15 -0.29 0.14 -0.12 -0.28 15 1 -0.12 0.07 0.05 0.28 -0.14 -0.12 0.28 -0.12 -0.15 16 1 -0.07 0.11 0.04 0.13 -0.29 -0.15 0.12 -0.27 -0.12 17 7 -0.02 0.00 -0.03 -0.03 0.00 0.02 0.00 0.04 0.00 25 26 27 T1 T1 T1 Frequencies -- 1487.4774 1487.4774 1487.4774 Red. masses -- 1.0437 1.0437 1.0437 Frc consts -- 1.3605 1.3605 1.3605 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.02 0.00 0.02 0.02 -0.02 0.00 2 1 -0.07 0.14 0.19 0.26 0.00 -0.25 -0.19 -0.14 0.07 3 1 0.07 -0.19 -0.14 0.19 -0.07 0.14 -0.25 0.25 0.00 4 1 0.00 -0.25 0.25 -0.14 0.07 -0.19 0.14 0.19 -0.07 5 6 0.00 0.02 0.02 -0.02 0.00 -0.02 -0.02 0.02 0.00 6 1 -0.07 0.14 -0.19 0.25 0.00 0.25 0.19 0.14 0.07 7 1 0.07 -0.19 0.14 0.19 -0.07 -0.14 0.26 -0.25 0.00 8 1 0.00 -0.25 -0.25 -0.14 0.07 0.19 -0.14 -0.19 -0.07 9 6 0.00 -0.02 -0.02 0.02 0.00 -0.02 0.02 0.02 0.00 10 1 0.00 0.25 0.25 0.14 0.07 0.19 0.14 -0.19 -0.07 11 1 -0.07 -0.14 0.19 -0.25 0.00 0.25 -0.19 0.14 0.07 12 1 0.07 0.19 -0.14 -0.19 -0.07 -0.14 -0.26 -0.25 0.00 13 6 0.00 -0.02 0.02 0.02 0.00 0.02 -0.02 -0.02 0.00 14 1 0.07 0.19 0.14 -0.19 -0.07 0.14 0.25 0.25 0.00 15 1 0.00 0.25 -0.25 0.14 0.07 -0.19 -0.14 0.19 -0.07 16 1 -0.07 -0.14 -0.19 -0.26 0.00 -0.26 0.19 -0.14 0.07 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1502.2049 1502.2049 1511.8723 Red. masses -- 1.0342 1.0342 1.1772 Frc consts -- 1.3750 1.3750 1.5854 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.01 0.02 -0.01 0.04 0.04 0.04 2 1 -0.23 0.03 0.26 0.12 0.17 0.03 -0.11 -0.24 -0.11 3 1 -0.16 0.01 -0.16 0.21 -0.26 -0.06 -0.11 -0.11 -0.24 4 1 0.13 -0.10 0.22 -0.11 -0.24 0.14 -0.24 -0.11 -0.11 5 6 -0.02 0.00 -0.02 0.01 -0.02 -0.01 -0.04 -0.04 0.04 6 1 0.23 -0.03 0.26 -0.12 -0.17 0.03 0.11 0.24 -0.11 7 1 0.16 -0.01 -0.16 -0.21 0.26 -0.06 0.11 0.11 -0.24 8 1 -0.13 0.10 0.22 0.11 0.24 0.14 0.24 0.11 -0.11 9 6 -0.02 0.00 0.02 0.01 0.02 0.01 -0.04 0.04 -0.04 10 1 -0.13 -0.10 -0.22 0.11 -0.24 -0.14 0.24 -0.11 0.11 11 1 0.23 0.03 -0.26 -0.12 0.17 -0.03 0.11 -0.24 0.11 12 1 0.16 0.01 0.16 -0.21 -0.26 0.06 0.11 -0.11 0.24 13 6 0.02 0.00 0.02 -0.01 -0.02 0.01 0.04 -0.04 -0.04 14 1 -0.16 -0.01 0.16 0.21 0.26 0.06 -0.11 0.11 0.24 15 1 0.13 0.10 -0.22 -0.11 0.24 -0.14 -0.24 0.11 0.11 16 1 -0.23 -0.03 -0.26 0.12 -0.17 -0.03 -0.11 0.24 0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1532.3525 1532.3525 1532.3525 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4638 1.4638 1.4638 IR Inten -- 53.3979 53.3979 53.3979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.02 -0.01 0.00 -0.01 0.01 0.01 2 1 0.16 -0.15 -0.30 -0.21 -0.13 0.09 0.17 0.12 -0.05 3 1 0.06 0.15 0.23 -0.23 0.21 -0.03 0.20 -0.17 0.02 4 1 -0.08 0.24 -0.31 0.17 0.16 0.01 -0.13 -0.13 0.02 5 6 0.01 0.00 0.00 0.01 -0.02 -0.01 -0.02 0.01 -0.01 6 1 -0.09 0.01 -0.11 -0.05 -0.23 0.16 0.29 0.05 0.25 7 1 -0.07 0.02 0.06 -0.15 0.29 -0.15 0.26 -0.11 -0.16 8 1 0.07 -0.02 -0.09 0.08 0.31 0.24 -0.21 -0.01 0.18 9 6 -0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.00 10 1 -0.19 0.04 -0.14 0.01 0.27 0.28 -0.14 0.15 0.02 11 1 0.25 -0.05 -0.20 -0.06 -0.18 0.23 0.18 -0.13 -0.05 12 1 0.23 0.12 0.12 0.04 0.22 -0.19 0.21 0.19 0.02 13 6 0.00 -0.02 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 14 1 0.10 0.25 0.17 0.12 0.14 0.01 0.27 0.12 -0.16 15 1 -0.03 0.29 -0.26 -0.09 0.12 -0.03 -0.21 0.02 0.17 16 1 0.00 -0.21 -0.20 0.09 -0.09 0.02 0.30 -0.06 0.24 17 7 -0.02 -0.03 0.04 0.01 -0.04 -0.02 -0.05 0.00 -0.02 34 35 36 T2 T2 T2 Frequencies -- 3087.5288 3087.5288 3087.5288 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7867 5.7867 5.7867 IR Inten -- 1.0644 1.0644 1.0644 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 2 1 -0.15 0.16 -0.16 -0.17 0.18 -0.17 -0.17 0.18 -0.17 3 1 -0.15 -0.15 0.16 -0.17 -0.17 0.18 -0.16 -0.16 0.17 4 1 0.17 -0.16 -0.16 0.18 -0.17 -0.17 0.17 -0.16 -0.16 5 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 6 1 -0.17 0.18 0.17 0.16 -0.16 -0.16 -0.17 0.18 0.17 7 1 -0.17 -0.17 -0.18 0.16 0.16 0.17 -0.16 -0.16 -0.17 8 1 0.18 -0.17 0.17 -0.16 0.16 -0.15 0.17 -0.16 0.16 9 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 10 1 0.17 0.16 -0.16 0.18 0.17 -0.17 -0.17 -0.16 0.16 11 1 -0.16 -0.17 -0.16 -0.17 -0.18 -0.17 0.17 0.18 0.17 12 1 -0.16 0.16 0.17 -0.17 0.17 0.18 0.16 -0.16 -0.17 13 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 14 1 -0.17 0.17 -0.18 0.16 -0.16 0.17 0.16 -0.16 0.17 15 1 0.18 0.17 0.17 -0.16 -0.16 -0.16 -0.17 -0.16 -0.16 16 1 -0.17 -0.18 0.17 0.16 0.16 -0.16 0.17 0.18 -0.17 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3095.8190 3188.7414 3188.7414 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8303 6.6424 6.6424 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.03 0.03 0.03 0.00 -0.03 2 1 -0.16 0.17 -0.16 -0.20 0.21 -0.20 0.01 0.00 0.00 3 1 -0.16 -0.16 0.17 0.20 0.20 -0.21 -0.20 -0.20 0.21 4 1 0.17 -0.16 -0.16 0.00 -0.01 0.00 -0.21 0.20 0.19 5 6 -0.01 -0.01 0.01 0.00 -0.03 -0.03 0.03 0.00 0.03 6 1 0.16 -0.17 -0.16 -0.20 0.21 0.20 0.00 0.00 0.01 7 1 0.16 0.16 0.17 0.20 0.20 0.21 -0.20 -0.20 -0.21 8 1 -0.17 0.16 -0.16 0.00 -0.01 0.00 -0.21 0.21 -0.20 9 6 -0.01 0.01 -0.01 0.00 0.03 0.03 -0.03 0.00 0.03 10 1 -0.17 -0.16 0.16 0.00 0.00 0.01 0.21 0.21 -0.20 11 1 0.16 0.17 0.16 -0.20 -0.21 -0.20 0.00 0.00 0.01 12 1 0.16 -0.16 -0.17 0.20 -0.20 -0.21 0.20 -0.20 -0.21 13 6 0.01 -0.01 -0.01 0.00 0.03 -0.03 -0.03 0.00 -0.03 14 1 -0.16 0.16 -0.17 0.20 -0.20 0.21 0.20 -0.20 0.21 15 1 0.17 0.16 0.16 0.00 0.00 -0.01 0.21 0.20 0.19 16 1 -0.16 -0.17 0.16 -0.20 -0.21 0.20 -0.01 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 E E Frequencies -- 3188.7414 3189.6343 3189.6343 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6424 6.6541 6.6541 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 -0.03 0.00 0.03 -0.02 0.04 -0.02 2 1 -0.20 0.21 -0.20 0.00 -0.01 0.01 0.23 -0.24 0.23 3 1 0.00 -0.01 0.00 0.19 0.20 -0.21 -0.13 -0.12 0.13 4 1 -0.21 0.20 0.21 0.21 -0.21 -0.20 0.11 -0.10 -0.11 5 6 -0.03 0.03 0.00 0.03 0.00 0.03 0.02 -0.04 -0.02 6 1 0.20 -0.21 -0.20 0.00 0.01 0.01 -0.23 0.24 0.23 7 1 -0.01 0.00 0.00 -0.19 -0.20 -0.21 0.13 0.12 0.13 8 1 0.21 -0.19 0.20 -0.21 0.21 -0.20 -0.11 0.10 -0.11 9 6 0.03 0.03 0.00 0.03 0.00 -0.03 0.02 0.04 0.02 10 1 -0.21 -0.19 0.20 -0.21 -0.21 0.20 -0.11 -0.10 0.11 11 1 -0.20 -0.21 -0.20 0.00 -0.01 -0.01 -0.23 -0.24 -0.23 12 1 0.01 0.00 0.00 -0.19 0.20 0.21 0.13 -0.12 -0.13 13 6 -0.03 -0.03 0.00 -0.03 0.00 -0.03 -0.02 -0.04 0.02 14 1 0.00 -0.01 0.00 0.19 -0.20 0.21 -0.13 0.12 -0.13 15 1 0.21 0.20 0.21 0.21 0.21 0.20 0.11 0.10 0.11 16 1 0.20 0.21 -0.20 0.00 0.01 -0.01 0.23 0.24 -0.23 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3194.5033 3194.5033 3194.5033 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6665 6.6665 6.6665 IR Inten -- 0.7940 0.7940 0.7940 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 -0.02 -0.02 0.04 0.02 -0.04 0.02 2 1 0.11 -0.12 0.12 -0.13 0.13 -0.12 -0.23 0.24 -0.23 3 1 0.12 0.13 -0.13 0.23 0.23 -0.24 0.12 0.11 -0.12 4 1 0.24 -0.23 -0.22 0.12 -0.12 -0.11 -0.13 0.12 0.13 5 6 -0.04 0.02 -0.02 0.02 0.02 0.04 0.02 -0.04 -0.02 6 1 0.11 -0.12 -0.12 0.12 -0.12 -0.11 -0.23 0.24 0.23 7 1 0.12 0.13 0.12 -0.23 -0.23 -0.24 0.12 0.11 0.12 8 1 0.24 -0.22 0.22 -0.13 0.13 -0.12 -0.13 0.12 -0.13 9 6 -0.04 -0.02 0.02 -0.02 0.02 0.04 -0.02 -0.04 -0.02 10 1 0.24 0.23 -0.23 0.12 0.12 -0.12 0.11 0.11 -0.12 11 1 0.12 0.13 0.13 -0.12 -0.12 -0.11 0.23 0.24 0.23 12 1 0.11 -0.12 -0.12 0.23 -0.23 -0.24 -0.13 0.12 0.13 13 6 -0.04 -0.02 -0.02 0.02 -0.02 0.04 -0.02 -0.04 0.02 14 1 0.11 -0.12 0.12 -0.23 0.23 -0.24 -0.12 0.11 -0.12 15 1 0.24 0.23 0.23 -0.12 -0.12 -0.11 0.12 0.11 0.12 16 1 0.12 0.13 -0.13 0.13 0.13 -0.12 0.22 0.23 -0.22 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.84983 390.84983 390.84983 X -0.35112 0.93633 0.00000 Y 0.93633 0.35112 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22160 0.22160 0.22160 Rotational constants (GHZ): 4.61748 4.61748 4.61748 Zero-point vibrational energy 431050.5 (Joules/Mol) 103.02355 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 270.80 420.71 420.71 420.71 520.66 (Kelvin) 520.66 656.49 656.49 656.49 1058.91 1353.69 1353.69 1353.69 1550.72 1550.72 1550.72 1704.25 1704.25 1878.60 1878.60 1878.60 2094.25 2094.25 2094.25 2140.15 2140.15 2140.15 2161.34 2161.34 2175.24 2204.71 2204.71 2204.71 4442.26 4442.26 4442.26 4454.19 4587.88 4587.88 4587.88 4589.17 4589.17 4596.17 4596.17 4596.17 Zero-point correction= 0.164178 (Hartree/Particle) Thermal correction to Energy= 0.170800 Thermal correction to Enthalpy= 0.171745 Thermal correction to Gibbs Free Energy= 0.137628 Sum of electronic and zero-point Energies= -214.017106 Sum of electronic and thermal Energies= -214.010484 Sum of electronic and thermal Enthalpies= -214.009540 Sum of electronic and thermal Free Energies= -214.043656 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.179 24.810 71.804 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.401 18.848 12.325 Vibration 1 0.633 1.856 2.245 Vibration 2 0.688 1.688 1.460 Vibration 3 0.688 1.688 1.460 Vibration 4 0.688 1.688 1.460 Vibration 5 0.736 1.551 1.114 Vibration 6 0.736 1.551 1.114 Vibration 7 0.815 1.347 0.777 Vibration 8 0.815 1.347 0.777 Vibration 9 0.815 1.347 0.777 Q Log10(Q) Ln(Q) Total Bot 0.496233D-63 -63.304314 -145.763570 Total V=0 0.163074D+13 12.212384 28.120053 Vib (Bot) 0.271550D-74 -74.566150 -171.694906 Vib (Bot) 1 0.106406D+01 0.026964 0.062088 Vib (Bot) 2 0.653136D+00 -0.184996 -0.425969 Vib (Bot) 3 0.653136D+00 -0.184996 -0.425969 Vib (Bot) 4 0.653136D+00 -0.184996 -0.425969 Vib (Bot) 5 0.505863D+00 -0.295967 -0.681489 Vib (Bot) 6 0.505863D+00 -0.295967 -0.681489 Vib (Bot) 7 0.373915D+00 -0.427227 -0.983727 Vib (Bot) 8 0.373915D+00 -0.427227 -0.983727 Vib (Bot) 9 0.373915D+00 -0.427227 -0.983727 Vib (V=0) 0.892376D+01 0.950548 2.188717 Vib (V=0) 1 0.167568D+01 0.224190 0.516217 Vib (V=0) 2 0.132255D+01 0.121412 0.279561 Vib (V=0) 3 0.132255D+01 0.121412 0.279561 Vib (V=0) 4 0.132255D+01 0.121412 0.279561 Vib (V=0) 5 0.121126D+01 0.083239 0.191665 Vib (V=0) 6 0.121126D+01 0.083239 0.191665 Vib (V=0) 7 0.112435D+01 0.050901 0.117205 Vib (V=0) 8 0.112435D+01 0.050901 0.117205 Vib (V=0) 9 0.112435D+01 0.050901 0.117205 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728920D+04 3.862680 8.894150 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029753 0.000029753 0.000029753 2 1 -0.000007484 -0.000017670 -0.000007484 3 1 -0.000007484 -0.000007484 -0.000017670 4 1 -0.000017670 -0.000007484 -0.000007484 5 6 -0.000029753 -0.000029753 0.000029753 6 1 0.000007484 0.000017670 -0.000007484 7 1 0.000007484 0.000007484 -0.000017670 8 1 0.000017670 0.000007484 -0.000007484 9 6 -0.000029753 0.000029753 -0.000029753 10 1 0.000017670 -0.000007484 0.000007484 11 1 0.000007484 -0.000017670 0.000007484 12 1 0.000007484 -0.000007484 0.000017670 13 6 0.000029753 -0.000029753 -0.000029753 14 1 -0.000007484 0.000007484 0.000017670 15 1 -0.000017670 0.000007484 0.000007484 16 1 -0.000007484 0.000017670 0.000007484 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029753 RMS 0.000017553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00135 0.00346 0.00346 0.00346 0.01078 Eigenvalues --- 0.01078 0.01717 0.01717 0.01717 0.05296 Eigenvalues --- 0.06387 0.06387 0.06387 0.06875 0.06875 Eigenvalues --- 0.06875 0.07910 0.07910 0.10824 0.10824 Eigenvalues --- 0.10824 0.11215 0.11215 0.11215 0.13249 Eigenvalues --- 0.13249 0.19577 0.19577 0.19577 0.23928 Eigenvalues --- 0.42172 0.42172 0.42172 0.61853 0.67087 Eigenvalues --- 0.67087 0.67087 0.77906 0.77906 0.77906 Eigenvalues --- 0.90626 0.90626 0.90626 0.94098 0.94098 Angle between quadratic step and forces= 48.73 degrees. ClnCor: largest displacement from symmetrization is 6.22D-11 for atom 14. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.64681 0.00003 0.00000 0.00003 0.00003 1.64684 Y1 1.64681 0.00003 0.00000 0.00003 0.00003 1.64684 Z1 1.64681 0.00003 0.00000 0.00003 0.00003 1.64684 X2 2.82769 -0.00001 0.00000 -0.00009 -0.00009 2.82760 Y2 0.44053 -0.00002 0.00000 -0.00020 -0.00020 0.44033 Z2 2.82769 -0.00001 0.00000 -0.00009 -0.00009 2.82760 X3 2.82769 -0.00001 0.00000 -0.00009 -0.00009 2.82760 Y3 2.82769 -0.00001 0.00000 -0.00009 -0.00009 2.82760 Z3 0.44053 -0.00002 0.00000 -0.00020 -0.00020 0.44033 X4 0.44053 -0.00002 0.00000 -0.00020 -0.00020 0.44033 Y4 2.82769 -0.00001 0.00000 -0.00009 -0.00009 2.82760 Z4 2.82769 -0.00001 0.00000 -0.00009 -0.00009 2.82760 X5 -1.64681 -0.00003 0.00000 -0.00003 -0.00003 -1.64684 Y5 -1.64681 -0.00003 0.00000 -0.00003 -0.00003 -1.64684 Z5 1.64681 0.00003 0.00000 0.00003 0.00003 1.64684 X6 -2.82769 0.00001 0.00000 0.00009 0.00009 -2.82760 Y6 -0.44053 0.00002 0.00000 0.00020 0.00020 -0.44033 Z6 2.82769 -0.00001 0.00000 -0.00009 -0.00009 2.82760 X7 -2.82769 0.00001 0.00000 0.00009 0.00009 -2.82760 Y7 -2.82769 0.00001 0.00000 0.00009 0.00009 -2.82760 Z7 0.44053 -0.00002 0.00000 -0.00020 -0.00020 0.44033 X8 -0.44053 0.00002 0.00000 0.00020 0.00020 -0.44033 Y8 -2.82769 0.00001 0.00000 0.00009 0.00009 -2.82760 Z8 2.82769 -0.00001 0.00000 -0.00009 -0.00009 2.82760 X9 -1.64681 -0.00003 0.00000 -0.00003 -0.00003 -1.64684 Y9 1.64681 0.00003 0.00000 0.00003 0.00003 1.64684 Z9 -1.64681 -0.00003 0.00000 -0.00003 -0.00003 -1.64684 X10 -0.44053 0.00002 0.00000 0.00020 0.00020 -0.44033 Y10 2.82769 -0.00001 0.00000 -0.00009 -0.00009 2.82760 Z10 -2.82769 0.00001 0.00000 0.00009 0.00009 -2.82760 X11 -2.82769 0.00001 0.00000 0.00009 0.00009 -2.82760 Y11 0.44053 -0.00002 0.00000 -0.00020 -0.00020 0.44033 Z11 -2.82769 0.00001 0.00000 0.00009 0.00009 -2.82760 X12 -2.82769 0.00001 0.00000 0.00009 0.00009 -2.82760 Y12 2.82769 -0.00001 0.00000 -0.00009 -0.00009 2.82760 Z12 -0.44053 0.00002 0.00000 0.00020 0.00020 -0.44033 X13 1.64681 0.00003 0.00000 0.00003 0.00003 1.64684 Y13 -1.64681 -0.00003 0.00000 -0.00003 -0.00003 -1.64684 Z13 -1.64681 -0.00003 0.00000 -0.00003 -0.00003 -1.64684 X14 2.82769 -0.00001 0.00000 -0.00009 -0.00009 2.82760 Y14 -2.82769 0.00001 0.00000 0.00009 0.00009 -2.82760 Z14 -0.44053 0.00002 0.00000 0.00020 0.00020 -0.44033 X15 0.44053 -0.00002 0.00000 -0.00020 -0.00020 0.44033 Y15 -2.82769 0.00001 0.00000 0.00009 0.00009 -2.82760 Z15 -2.82769 0.00001 0.00000 0.00009 0.00009 -2.82760 X16 2.82769 -0.00001 0.00000 -0.00009 -0.00009 2.82760 Y16 -0.44053 0.00002 0.00000 0.00020 0.00020 -0.44033 Z16 -2.82769 0.00001 0.00000 0.00009 0.00009 -2.82760 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000201 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-3.430425D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-046|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| QZ3617|22-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity integral=grid=ultrafine||zqroptnchfreq341||1,1|C,0.871455,0.8 71455,0.871455|H,1.496349,0.233118,1.496349|H,1.496349,1.496349,0.2331 18|H,0.233118,1.496349,1.496349|C,-0.871455,-0.871455,0.871455|H,-1.49 6349,-0.233118,1.496349|H,-1.496349,-1.496349,0.233118|H,-0.233118,-1. 496349,1.496349|C,-0.871455,0.871455,-0.871455|H,-0.233118,1.496349,-1 .496349|H,-1.496349,0.233118,-1.496349|H,-1.496349,1.496349,-0.233118| C,0.871455,-0.871455,-0.871455|H,1.496349,-1.496349,-0.233118|H,0.2331 18,-1.496349,-1.496349|H,1.496349,-0.233118,-1.496349|N,0.,0.,0.||Vers ion=EM64W-G09RevD.01|State=1-A1|HF=-214.1812842|RMSD=7.780e-010|RMSF=1 .755e-005|ZeroPoint=0.1641785|Thermal=0.1708003|Dipole=0.,0.,0.|Dipole Deriv=0.1907951,0.1201176,0.1201176,0.1201176,0.1907951,0.1201176,0.12 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ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 14:14:41 2019.