Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 608. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sc3916\3rdyearlab\project\[N(Me)3]+\sc_n(ch3)3+_631G_f req.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; -------------------- [n(ch3)4]+ 631G freq -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87146 0.87146 0.87146 H 0.23319 1.49623 1.49623 H 1.49623 0.23319 1.49623 H 1.49623 1.49623 0.23319 C -0.87146 -0.87146 0.87146 H -1.49623 -0.23319 1.49623 H -1.49623 -1.49623 0.23319 H -0.23319 -1.49623 1.49623 C 0.87146 -0.87146 -0.87146 H 0.23319 -1.49623 -1.49623 H 1.49623 -0.23319 -1.49623 H 1.49623 -1.49623 -0.23319 C -0.87146 0.87146 -0.87146 H -1.49623 1.49623 -0.23319 H -0.23319 1.49623 -1.49623 H -1.49623 0.23319 -1.49623 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 0.871459 0.871459 0.871459 2 1 0 0.233194 1.496231 1.496231 3 1 0 1.496231 0.233194 1.496231 4 1 0 1.496231 1.496231 0.233194 5 6 0 -0.871459 -0.871459 0.871459 6 1 0 -1.496231 -0.233194 1.496231 7 1 0 -1.496231 -1.496231 0.233194 8 1 0 -0.233194 -1.496231 1.496231 9 6 0 0.871459 -0.871459 -0.871459 10 1 0 0.233194 -1.496231 -1.496231 11 1 0 1.496231 -0.233194 -1.496231 12 1 0 1.496231 -1.496231 -0.233194 13 6 0 -0.871459 0.871459 -0.871459 14 1 0 -1.496231 1.496231 -0.233194 15 1 0 -0.233194 1.496231 -1.496231 16 1 0 -1.496231 0.233194 -1.496231 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089983 0.000000 3 H 1.089983 1.786204 0.000000 4 H 1.089983 1.786204 1.786204 0.000000 5 C 2.464858 2.686365 2.686365 3.408709 0.000000 6 H 2.686365 2.445776 3.028588 3.679810 1.089983 7 H 3.408709 3.679810 3.679810 4.231980 1.089983 8 H 2.686365 3.028588 2.445776 3.679810 1.089983 9 C 2.464858 3.408709 2.686365 2.686365 2.464858 10 H 3.408709 4.231980 3.679810 3.679810 2.686365 11 H 2.686365 3.679810 3.028588 2.445776 3.408709 12 H 2.686365 3.679810 2.445776 3.028588 2.686365 13 C 2.464858 2.686365 3.408709 2.686365 2.464858 14 H 2.686365 2.445776 3.679810 3.028588 2.686365 15 H 2.686365 3.028588 3.679810 2.445776 3.408709 16 H 3.408709 3.679810 4.231980 3.679810 2.686365 17 N 1.509411 2.128801 2.128801 2.128801 1.509411 6 7 8 9 10 6 H 0.000000 7 H 1.786204 0.000000 8 H 1.786204 1.786204 0.000000 9 C 3.408709 2.686365 2.686365 0.000000 10 H 3.679810 2.445776 3.028588 1.089983 0.000000 11 H 4.231980 3.679810 3.679810 1.089983 1.786204 12 H 3.679810 3.028588 2.445776 1.089983 1.786204 13 C 2.686365 2.686365 3.408709 2.464858 2.686365 14 H 2.445776 3.028588 3.679810 3.408709 3.679810 15 H 3.679810 3.679810 4.231980 2.686365 3.028588 16 H 3.028588 2.445776 3.679810 2.686365 2.445776 17 N 2.128801 2.128801 2.128801 1.509411 2.128801 11 12 13 14 15 11 H 0.000000 12 H 1.786204 0.000000 13 C 2.686365 3.408709 0.000000 14 H 3.679810 4.231980 1.089983 0.000000 15 H 2.445776 3.679810 1.089983 1.786204 0.000000 16 H 3.028588 3.679810 1.089983 1.786204 1.786204 17 N 2.128801 2.128801 1.509411 2.128801 2.128801 16 17 16 H 0.000000 17 N 2.128801 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 0.871459 0.871459 0.871459 2 1 0 0.233194 1.496231 1.496231 3 1 0 1.496231 0.233194 1.496231 4 1 0 1.496231 1.496231 0.233194 5 6 0 -0.871459 -0.871459 0.871459 6 1 0 -1.496231 -0.233194 1.496231 7 1 0 -1.496231 -1.496231 0.233194 8 1 0 -0.233194 -1.496231 1.496231 9 6 0 0.871459 -0.871459 -0.871459 10 1 0 0.233194 -1.496231 -1.496231 11 1 0 1.496231 -0.233194 -1.496231 12 1 0 1.496231 -1.496231 -0.233194 13 6 0 -0.871459 0.871459 -0.871459 14 1 0 -1.496231 1.496231 -0.233194 15 1 0 -0.233194 1.496231 -1.496231 16 1 0 -1.496231 0.233194 -1.496231 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176798 4.6176798 4.6176798 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 213.1004518893 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) = -214.181283934 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 4.15D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.12D-06 6.38D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.75D-09 2.58D-05. 12 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.14D-11 1.08D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.82D-14 4.56D-08. InvSVY: IOpt=1 It= 1 EMax= 7.91D-16 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 47.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64880 -10.41430 -10.41430 -10.41430 -10.41428 Alpha occ. eigenvalues -- -1.19647 -0.92560 -0.92560 -0.92560 -0.80752 Alpha occ. eigenvalues -- -0.69900 -0.69900 -0.69900 -0.62251 -0.62251 Alpha occ. eigenvalues -- -0.58039 -0.58039 -0.58039 -0.57936 -0.57936 Alpha occ. eigenvalues -- -0.57936 Alpha virt. eigenvalues -- -0.13300 -0.06860 -0.06658 -0.06658 -0.06658 Alpha virt. eigenvalues -- -0.02628 -0.02628 -0.02628 -0.01156 -0.01156 Alpha virt. eigenvalues -- -0.00422 -0.00422 -0.00422 0.03893 0.03893 Alpha virt. eigenvalues -- 0.03893 0.29162 0.29162 0.29162 0.29675 Alpha virt. eigenvalues -- 0.29675 0.37133 0.44846 0.44846 0.44846 Alpha virt. eigenvalues -- 0.54829 0.54829 0.54829 0.62482 0.62482 Alpha virt. eigenvalues -- 0.62482 0.67854 0.67854 0.67854 0.67984 Alpha virt. eigenvalues -- 0.73008 0.73124 0.73124 0.73124 0.73834 Alpha virt. eigenvalues -- 0.73834 0.77929 0.77929 0.77929 1.03589 Alpha virt. eigenvalues -- 1.03589 1.27500 1.27500 1.27500 1.30282 Alpha virt. eigenvalues -- 1.30282 1.30282 1.58822 1.61881 1.61881 Alpha virt. eigenvalues -- 1.61881 1.63904 1.63904 1.69277 1.69277 Alpha virt. eigenvalues -- 1.69277 1.82238 1.82238 1.82238 1.83666 Alpha virt. eigenvalues -- 1.86883 1.86883 1.86883 1.90597 1.91346 Alpha virt. eigenvalues -- 1.91346 1.91346 1.92385 1.92385 2.10506 Alpha virt. eigenvalues -- 2.10506 2.10506 2.21833 2.21833 2.21833 Alpha virt. eigenvalues -- 2.40742 2.40742 2.44154 2.44154 2.44154 Alpha virt. eigenvalues -- 2.47265 2.47868 2.47868 2.47868 2.66445 Alpha virt. eigenvalues -- 2.66445 2.66445 2.71299 2.71299 2.75312 Alpha virt. eigenvalues -- 2.75312 2.75312 2.96034 3.03806 3.03806 Alpha virt. eigenvalues -- 3.03806 3.20558 3.20558 3.20558 3.23360 Alpha virt. eigenvalues -- 3.23360 3.23360 3.32488 3.32488 3.96326 Alpha virt. eigenvalues -- 4.31134 4.33180 4.33180 4.33180 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64880 -10.41430 -10.41430 -10.41430 -10.41428 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 4 2PY -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 5 2PZ -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00002 0.00002 0.00160 -0.00018 8 3PY 0.00004 0.00002 0.00160 0.00002 -0.00018 9 3PZ 0.00004 0.00160 0.00002 0.00002 -0.00018 10 4XX 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 11 4YY 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 13 4XY 0.00010 0.00003 -0.00008 -0.00008 0.00001 14 4XZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 15 4YZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 16 2 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 17 2S -0.00004 0.00096 0.00096 0.00197 0.00108 18 3PX 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 19 3PY 0.00004 0.00009 -0.00002 0.00002 0.00004 20 3PZ 0.00004 -0.00002 0.00009 0.00002 0.00004 21 3 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 22 2S -0.00004 0.00096 0.00197 0.00096 0.00108 23 3PX 0.00004 0.00009 0.00002 -0.00002 0.00004 24 3PY 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 25 3PZ 0.00004 -0.00002 0.00002 0.00009 0.00004 26 4 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 27 2S -0.00004 0.00197 0.00096 0.00096 0.00108 28 3PX 0.00004 0.00002 0.00009 -0.00002 0.00004 29 3PY 0.00004 0.00002 -0.00002 0.00009 0.00004 30 3PZ 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 31 5 C 1S 0.00000 0.49653 -0.49653 -0.49653 0.49637 32 2S -0.00003 0.02514 -0.02514 -0.02514 0.02434 33 2PX 0.00016 0.00021 -0.00021 -0.00037 0.00021 34 2PY 0.00016 0.00021 -0.00037 -0.00021 0.00021 35 2PZ -0.00016 -0.00037 0.00021 0.00021 -0.00021 36 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 37 3PX -0.00004 -0.00002 0.00002 0.00160 0.00018 38 3PY -0.00004 -0.00002 0.00160 0.00002 0.00018 39 3PZ 0.00004 0.00160 -0.00002 -0.00002 -0.00018 40 4XX 0.00010 -0.00436 0.00436 0.00445 -0.00457 41 4YY 0.00010 -0.00436 0.00445 0.00436 -0.00457 42 4ZZ 0.00010 -0.00445 0.00436 0.00436 -0.00457 43 4XY 0.00010 0.00003 0.00008 0.00008 0.00001 44 4XZ -0.00010 0.00008 0.00003 -0.00008 -0.00001 45 4YZ -0.00010 0.00008 -0.00008 0.00003 -0.00001 46 6 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 47 2S -0.00004 0.00096 -0.00197 -0.00096 0.00108 48 3PX -0.00004 -0.00009 0.00002 -0.00002 -0.00004 49 3PY -0.00002 0.00008 -0.00011 -0.00008 0.00003 50 3PZ 0.00004 -0.00002 -0.00002 -0.00009 0.00004 51 7 H 1S -0.00002 0.00014 0.00006 0.00006 -0.00015 52 2S -0.00004 0.00197 -0.00096 -0.00096 0.00108 53 3PX -0.00004 -0.00002 0.00009 -0.00002 -0.00004 54 3PY -0.00004 -0.00002 -0.00002 0.00009 -0.00004 55 3PZ 0.00002 -0.00011 0.00008 0.00008 -0.00003 56 8 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 57 2S -0.00004 0.00096 -0.00096 -0.00197 0.00108 58 3PX -0.00002 0.00008 -0.00008 -0.00011 0.00003 59 3PY -0.00004 -0.00009 -0.00002 0.00002 -0.00004 60 3PZ 0.00004 -0.00002 -0.00009 -0.00002 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0.01813 0.02591 0.01813 -0.00084 117 2S 0.02312 0.01517 0.02131 0.01517 -0.00048 118 3PX 0.00053 0.00007 0.00019 0.00024 0.00000 119 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 120 3PZ 0.00053 0.00024 0.00019 0.00007 -0.00004 121 17 N 1S 0.00086 -0.00006 -0.00006 -0.00006 0.00000 122 2S -0.01291 0.00068 0.00068 0.00068 0.00014 123 2PX 0.00318 -0.00147 0.00311 0.00311 -0.00031 124 2PY 0.00318 0.00311 -0.00147 0.00311 0.00026 125 2PZ 0.00318 0.00311 0.00311 -0.00147 0.00026 126 3S -0.04565 0.00174 0.00174 0.00174 0.00062 127 3PX 0.00205 -0.00500 0.00451 0.00451 -0.00079 128 3PY 0.00205 0.00451 -0.00500 0.00451 0.00053 129 3PZ 0.00205 0.00451 0.00451 -0.00500 0.00053 130 4XX 0.00042 -0.00074 0.00054 0.00054 -0.00001 131 4YY 0.00042 0.00054 -0.00074 0.00054 0.00000 132 4ZZ 0.00042 0.00054 0.00054 -0.00074 0.00000 133 4XY 0.00041 0.00001 0.00001 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 0.21396 107 2S 0.09194 0.10130 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 -0.00040 -0.00527 0.00004 0.00000 0.00004 112 2S -0.00527 -0.01263 0.00009 0.00000 0.00008 113 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 117 2S -0.00527 -0.01263 0.00000 0.00009 0.00008 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21396 112 2S 0.09194 0.10130 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 -0.01263 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 0.21396 117 2S 0.09194 0.10130 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 0.40080 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 0.64200 127 3PX 0.00000 0.18058 128 3PY 0.00000 0.00000 0.18058 129 3PZ 0.00000 0.00000 0.00000 0.18058 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00118 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00006 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00006 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00118 132 4ZZ -0.00006 0.00118 133 4XY 0.00000 0.00000 0.00136 134 4XZ 0.00000 0.00000 0.00000 0.00136 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.69704 4 2PY 0.69704 5 2PZ 0.69704 6 3S 0.60765 7 3PX 0.27012 8 3PY 0.27012 9 3PZ 0.27012 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 0.52584 17 2S 0.28066 18 3PX 0.00345 19 3PY 0.00421 20 3PZ 0.00421 21 3 H 1S 0.52584 22 2S 0.28066 23 3PX 0.00421 24 3PY 0.00345 25 3PZ 0.00421 26 4 H 1S 0.52584 27 2S 0.28066 28 3PX 0.00421 29 3PY 0.00421 30 3PZ 0.00345 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.69704 34 2PY 0.69704 35 2PZ 0.69704 36 3S 0.60765 37 3PX 0.27012 38 3PY 0.27012 39 3PZ 0.27012 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 0.52584 47 2S 0.28066 48 3PX 0.00421 49 3PY 0.00345 50 3PZ 0.00421 51 7 H 1S 0.52584 52 2S 0.28066 53 3PX 0.00421 54 3PY 0.00421 55 3PZ 0.00345 56 8 H 1S 0.52584 57 2S 0.28066 58 3PX 0.00345 59 3PY 0.00421 60 3PZ 0.00421 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.69704 64 2PY 0.69704 65 2PZ 0.69704 66 3S 0.60765 67 3PX 0.27012 68 3PY 0.27012 69 3PZ 0.27012 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 0.52584 77 2S 0.28066 78 3PX 0.00345 79 3PY 0.00421 80 3PZ 0.00421 81 11 H 1S 0.52584 82 2S 0.28066 83 3PX 0.00421 84 3PY 0.00345 85 3PZ 0.00421 86 12 H 1S 0.52584 87 2S 0.28066 88 3PX 0.00421 89 3PY 0.00421 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.69704 94 2PY 0.69704 95 2PZ 0.69704 96 3S 0.60765 97 3PX 0.27012 98 3PY 0.27012 99 3PZ 0.27012 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 0.52584 107 2S 0.28066 108 3PX 0.00421 109 3PY 0.00421 110 3PZ 0.00345 111 15 H 1S 0.52584 112 2S 0.28066 113 3PX 0.00345 114 3PY 0.00421 115 3PZ 0.00421 116 16 H 1S 0.52584 117 2S 0.28066 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 0.88675 127 3PX 0.41429 128 3PY 0.41429 129 3PZ 0.41429 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 4.928537 0.390152 0.390152 0.390152 -0.045919 -0.002990 2 H 0.390152 0.499872 -0.023042 -0.023042 -0.002990 0.003155 3 H 0.390152 -0.023042 0.499872 -0.023042 -0.002990 -0.000389 4 H 0.390152 -0.023042 -0.023042 0.499872 0.003863 0.000010 5 C -0.045919 -0.002990 -0.002990 0.003863 4.928537 0.390152 6 H -0.002990 0.003155 -0.000389 0.000010 0.390152 0.499872 7 H 0.003863 0.000010 0.000010 -0.000192 0.390152 -0.023042 8 H -0.002990 -0.000389 0.003155 0.000010 0.390152 -0.023042 9 C -0.045919 0.003863 -0.002990 -0.002990 -0.045919 0.003863 10 H 0.003863 -0.000192 0.000010 0.000010 -0.002990 0.000010 11 H -0.002990 0.000010 -0.000389 0.003155 0.003863 -0.000192 12 H -0.002990 0.000010 0.003155 -0.000389 -0.002990 0.000010 13 C -0.045919 -0.002990 0.003863 -0.002990 -0.045919 -0.002990 14 H -0.002990 0.003155 0.000010 -0.000389 -0.002990 0.003155 15 H -0.002990 -0.000389 0.000010 0.003155 0.003863 0.000010 16 H 0.003863 0.000010 -0.000192 0.000010 -0.002990 -0.000389 17 N 0.240715 -0.028838 -0.028838 -0.028838 0.240715 -0.028838 7 8 9 10 11 12 1 C 0.003863 -0.002990 -0.045919 0.003863 -0.002990 -0.002990 2 H 0.000010 -0.000389 0.003863 -0.000192 0.000010 0.000010 3 H 0.000010 0.003155 -0.002990 0.000010 -0.000389 0.003155 4 H -0.000192 0.000010 -0.002990 0.000010 0.003155 -0.000389 5 C 0.390152 0.390152 -0.045919 -0.002990 0.003863 -0.002990 6 H -0.023042 -0.023042 0.003863 0.000010 -0.000192 0.000010 7 H 0.499872 -0.023042 -0.002990 0.003155 0.000010 -0.000389 8 H -0.023042 0.499872 -0.002990 -0.000389 0.000010 0.003155 9 C -0.002990 -0.002990 4.928537 0.390152 0.390152 0.390152 10 H 0.003155 -0.000389 0.390152 0.499872 -0.023042 -0.023042 11 H 0.000010 0.000010 0.390152 -0.023042 0.499872 -0.023042 12 H -0.000389 0.003155 0.390152 -0.023042 -0.023042 0.499872 13 C -0.002990 0.003863 -0.045919 -0.002990 -0.002990 0.003863 14 H -0.000389 0.000010 0.003863 0.000010 0.000010 -0.000192 15 H 0.000010 -0.000192 -0.002990 -0.000389 0.003155 0.000010 16 H 0.003155 0.000010 -0.002990 0.003155 -0.000389 0.000010 17 N -0.028838 -0.028838 0.240715 -0.028838 -0.028838 -0.028838 13 14 15 16 17 1 C -0.045919 -0.002990 -0.002990 0.003863 0.240715 2 H -0.002990 0.003155 -0.000389 0.000010 -0.028838 3 H 0.003863 0.000010 0.000010 -0.000192 -0.028838 4 H -0.002990 -0.000389 0.003155 0.000010 -0.028838 5 C -0.045919 -0.002990 0.003863 -0.002990 0.240715 6 H -0.002990 0.003155 0.000010 -0.000389 -0.028838 7 H -0.002990 -0.000389 0.000010 0.003155 -0.028838 8 H 0.003863 0.000010 -0.000192 0.000010 -0.028838 9 C -0.045919 0.003863 -0.002990 -0.002990 0.240715 10 H -0.002990 0.000010 -0.000389 0.003155 -0.028838 11 H -0.002990 0.000010 0.003155 -0.000389 -0.028838 12 H 0.003863 -0.000192 0.000010 0.000010 -0.028838 13 C 4.928537 0.390152 0.390152 0.390152 0.240715 14 H 0.390152 0.499872 -0.023042 -0.023042 -0.028838 15 H 0.390152 -0.023042 0.499872 -0.023042 -0.028838 16 H 0.390152 -0.023042 -0.023042 0.499872 -0.028838 17 N 0.240715 -0.028838 -0.028838 -0.028838 6.780378 Mulliken charges: 1 1 C -0.195604 2 H 0.181633 3 H 0.181633 4 H 0.181633 5 C -0.195604 6 H 0.181633 7 H 0.181633 8 H 0.181633 9 C -0.195604 10 H 0.181633 11 H 0.181633 12 H 0.181633 13 C -0.195604 14 H 0.181633 15 H 0.181633 16 H 0.181633 17 N -0.397181 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349295 5 C 0.349295 9 C 0.349295 13 C 0.349295 17 N -0.397181 APT charges: 1 1 C 0.190698 2 H 0.049971 3 H 0.049971 4 H 0.049971 5 C 0.190698 6 H 0.049971 7 H 0.049971 8 H 0.049971 9 C 0.190698 10 H 0.049971 11 H 0.049971 12 H 0.049971 13 C 0.190698 14 H 0.049971 15 H 0.049971 16 H 0.049971 17 N -0.362439 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340610 5 C 0.340610 9 C 0.340610 13 C 0.340610 17 N -0.362439 Electronic spatial extent (au): = 447.0917 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= -25.8367 YY= -25.8367 ZZ= -25.8367 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= 0.9891 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0679 YYYY= -181.0679 ZZZZ= -181.0679 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9766 XXZZ= -53.9766 YYZZ= -53.9766 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.131004518893D+02 E-N=-9.116631698777D+02 KE= 2.120149816876D+02 Symmetry A KE= 8.621830741095D+01 Symmetry B1 KE= 4.193222475887D+01 Symmetry B2 KE= 4.193222475887D+01 Symmetry B3 KE= 4.193222475887D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648800 21.960531 2 (T2)--O -10.414296 15.884862 3 (T2)--O -10.414296 15.884862 4 (T2)--O -10.414296 15.884862 5 (A1)--O -10.414277 15.880931 6 (A1)--O -1.196469 1.779442 7 (T2)--O -0.925603 1.425145 8 (T2)--O -0.925603 1.425145 9 (T2)--O -0.925603 1.425145 10 (A1)--O -0.807517 1.477614 11 (T2)--O -0.699001 1.209871 12 (T2)--O -0.699001 1.209871 13 (T2)--O -0.699001 1.209871 14 (E)--O -0.622511 1.005318 15 (E)--O -0.622511 1.005318 16 (T1)--O -0.580389 1.123637 17 (T1)--O -0.580389 1.123637 18 (T1)--O -0.580389 1.123637 19 (T2)--O -0.579364 1.322598 20 (T2)--O -0.579364 1.322598 21 (T2)--O -0.579364 1.322598 22 (A1)--V -0.132995 1.097969 23 (A1)--V -0.068603 1.893575 24 (T2)--V -0.066584 1.237521 25 (T2)--V -0.066584 1.237521 26 (T2)--V -0.066584 1.237521 27 (T2)--V -0.026283 1.422610 28 (T2)--V -0.026283 1.422610 29 (T2)--V -0.026283 1.422610 30 (E)--V -0.011560 0.925482 31 (E)--V -0.011560 0.925482 32 (T2)--V -0.004221 1.250233 33 (T2)--V -0.004221 1.250233 34 (T2)--V -0.004221 1.250233 35 (T1)--V 0.038928 1.082260 36 (T1)--V 0.038928 1.082260 37 (T1)--V 0.038928 1.082260 38 (T2)--V 0.291622 1.860584 39 (T2)--V 0.291622 1.860584 40 (T2)--V 0.291622 1.860584 41 (E)--V 0.296750 1.612060 42 (E)--V 0.296750 1.612060 43 (A1)--V 0.371326 2.562103 44 (T2)--V 0.448461 1.799342 45 (T2)--V 0.448461 1.799342 46 (T2)--V 0.448461 1.799342 47 (T2)--V 0.548285 2.690444 48 (T2)--V 0.548285 2.690444 49 (T2)--V 0.548285 2.690444 50 (T1)--V 0.624822 2.183929 51 (T1)--V 0.624822 2.183929 52 (T1)--V 0.624822 2.183929 53 (T1)--V 0.678536 2.039728 54 (T1)--V 0.678536 2.039728 55 (T1)--V 0.678536 2.039728 56 (A1)--V 0.679843 2.465045 57 (A1)--V 0.730078 2.009133 58 (T2)--V 0.731238 2.542743 59 (T2)--V 0.731238 2.542743 60 (T2)--V 0.731238 2.542743 61 (E)--V 0.738343 2.409829 62 (E)--V 0.738343 2.409829 63 (T2)--V 0.779294 2.515473 64 (T2)--V 0.779294 2.515473 65 (T2)--V 0.779294 2.515473 66 (E)--V 1.035894 2.366897 67 (E)--V 1.035894 2.366897 68 (T2)--V 1.274997 2.475946 69 (T2)--V 1.274997 2.475946 70 (T2)--V 1.274997 2.475946 71 (T1)--V 1.302816 2.559947 72 (T1)--V 1.302816 2.559947 73 (T1)--V 1.302816 2.559947 74 (A1)--V 1.588225 3.270548 75 (T2)--V 1.618812 3.118016 76 (T2)--V 1.618812 3.118016 77 (T2)--V 1.618812 3.118016 78 (E)--V 1.639043 2.948575 79 (E)--V 1.639043 2.948575 80 (T2)--V 1.692775 3.373139 81 (T2)--V 1.692775 3.373139 82 (T2)--V 1.692775 3.373139 83 (T1)--V 1.822376 2.892325 84 (T1)--V 1.822376 2.892325 85 (T1)--V 1.822376 2.892325 86 (A2)--V 1.836661 2.834387 87 (T2)--V 1.868826 3.234948 88 (T2)--V 1.868826 3.234948 89 (T2)--V 1.868826 3.234948 90 (A1)--V 1.905968 3.698931 91 (T1)--V 1.913461 3.203130 92 (T1)--V 1.913461 3.203130 93 (T1)--V 1.913461 3.203130 94 (E)--V 1.923853 3.138997 95 (E)--V 1.923853 3.138997 96 (T2)--V 2.105065 3.465871 97 (T2)--V 2.105065 3.465871 98 (T2)--V 2.105065 3.465871 99 (T1)--V 2.218335 3.347539 100 (T1)--V 2.218335 3.347539 101 (T1)--V 2.218335 3.347539 102 (E)--V 2.407423 3.680112 103 (E)--V 2.407423 3.680112 104 (T2)--V 2.441536 3.628680 105 (T2)--V 2.441536 3.628680 106 (T2)--V 2.441536 3.628680 107 (A1)--V 2.472652 3.569086 108 (T2)--V 2.478680 3.769015 109 (T2)--V 2.478680 3.769015 110 (T2)--V 2.478680 3.769015 111 (T1)--V 2.664453 3.788899 112 (T1)--V 2.664453 3.788899 113 (T1)--V 2.664453 3.788899 114 (E)--V 2.712991 4.020920 115 (E)--V 2.712991 4.020920 116 (T2)--V 2.753118 4.202040 117 (T2)--V 2.753118 4.202040 118 (T2)--V 2.753118 4.202040 119 (A1)--V 2.960340 4.910215 120 (T2)--V 3.038057 4.952254 121 (T2)--V 3.038057 4.952254 122 (T2)--V 3.038057 4.952254 123 (T1)--V 3.205578 5.057644 124 (T1)--V 3.205578 5.057644 125 (T1)--V 3.205578 5.057644 126 (T2)--V 3.233603 5.100021 127 (T2)--V 3.233603 5.100021 128 (T2)--V 3.233603 5.100021 129 (E)--V 3.324881 5.148128 130 (E)--V 3.324881 5.148128 131 (A1)--V 3.963262 10.541388 132 (A1)--V 4.311337 10.095504 133 (T2)--V 4.331804 10.115449 134 (T2)--V 4.331804 10.115449 135 (T2)--V 4.331804 10.115449 Total kinetic energy from orbitals= 2.120149816876D+02 Exact polarizability: 47.602 0.000 47.602 0.000 0.000 47.602 Approx polarizability: 63.518 0.000 63.518 0.000 0.000 63.518 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [n(ch3)4]+ 631G freq 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 -10.29157 2 C 1 S Val( 2S) 1.11506 -0.47625 3 C 1 S Ryd( 3S) 0.00132 1.10849 4 C 1 S Ryd( 4S) 0.00001 4.13166 5 C 1 px Val( 2p) 1.11810 -0.28831 6 C 1 px Ryd( 3p) 0.00313 0.48240 7 C 1 py Val( 2p) 1.11810 -0.28831 8 C 1 py Ryd( 3p) 0.00313 0.48240 9 C 1 pz Val( 2p) 1.11810 -0.28831 10 C 1 pz Ryd( 3p) 0.00313 0.48240 11 C 1 dxy Ryd( 3d) 0.00114 2.26530 12 C 1 dxz Ryd( 3d) 0.00114 2.26530 13 C 1 dyz Ryd( 3d) 0.00114 2.26530 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85440 15 C 1 dz2 Ryd( 3d) 0.00017 1.85440 16 H 2 S Val( 1S) 0.72997 -0.09180 17 H 2 S Ryd( 2S) 0.00050 0.47448 18 H 2 px Ryd( 2p) 0.00012 2.35359 19 H 2 py Ryd( 2p) 0.00019 2.37481 20 H 2 pz Ryd( 2p) 0.00019 2.37481 21 H 3 S Val( 1S) 0.72997 -0.09180 22 H 3 S Ryd( 2S) 0.00050 0.47448 23 H 3 px Ryd( 2p) 0.00019 2.37481 24 H 3 py Ryd( 2p) 0.00012 2.35359 25 H 3 pz Ryd( 2p) 0.00019 2.37481 26 H 4 S Val( 1S) 0.72997 -0.09180 27 H 4 S Ryd( 2S) 0.00050 0.47448 28 H 4 px Ryd( 2p) 0.00019 2.37481 29 H 4 py Ryd( 2p) 0.00019 2.37481 30 H 4 pz Ryd( 2p) 0.00012 2.35359 31 C 5 S Cor( 1S) 1.99947 -10.29157 32 C 5 S Val( 2S) 1.11506 -0.47625 33 C 5 S Ryd( 3S) 0.00132 1.10849 34 C 5 S Ryd( 4S) 0.00001 4.13166 35 C 5 px Val( 2p) 1.11810 -0.28831 36 C 5 px Ryd( 3p) 0.00313 0.48240 37 C 5 py Val( 2p) 1.11810 -0.28831 38 C 5 py Ryd( 3p) 0.00313 0.48240 39 C 5 pz Val( 2p) 1.11810 -0.28831 40 C 5 pz Ryd( 3p) 0.00313 0.48240 41 C 5 dxy Ryd( 3d) 0.00114 2.26530 42 C 5 dxz Ryd( 3d) 0.00114 2.26530 43 C 5 dyz Ryd( 3d) 0.00114 2.26530 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85440 45 C 5 dz2 Ryd( 3d) 0.00017 1.85440 46 H 6 S Val( 1S) 0.72997 -0.09180 47 H 6 S Ryd( 2S) 0.00050 0.47448 48 H 6 px Ryd( 2p) 0.00019 2.37481 49 H 6 py Ryd( 2p) 0.00012 2.35359 50 H 6 pz Ryd( 2p) 0.00019 2.37481 51 H 7 S Val( 1S) 0.72997 -0.09180 52 H 7 S Ryd( 2S) 0.00050 0.47448 53 H 7 px Ryd( 2p) 0.00019 2.37481 54 H 7 py Ryd( 2p) 0.00019 2.37481 55 H 7 pz Ryd( 2p) 0.00012 2.35359 56 H 8 S Val( 1S) 0.72997 -0.09180 57 H 8 S Ryd( 2S) 0.00050 0.47448 58 H 8 px Ryd( 2p) 0.00012 2.35359 59 H 8 py Ryd( 2p) 0.00019 2.37481 60 H 8 pz Ryd( 2p) 0.00019 2.37481 61 C 9 S Cor( 1S) 1.99947 -10.29157 62 C 9 S Val( 2S) 1.11506 -0.47625 63 C 9 S Ryd( 3S) 0.00132 1.10849 64 C 9 S Ryd( 4S) 0.00001 4.13166 65 C 9 px Val( 2p) 1.11810 -0.28831 66 C 9 px Ryd( 3p) 0.00313 0.48240 67 C 9 py Val( 2p) 1.11810 -0.28831 68 C 9 py Ryd( 3p) 0.00313 0.48240 69 C 9 pz Val( 2p) 1.11810 -0.28831 70 C 9 pz Ryd( 3p) 0.00313 0.48240 71 C 9 dxy Ryd( 3d) 0.00114 2.26530 72 C 9 dxz Ryd( 3d) 0.00114 2.26530 73 C 9 dyz Ryd( 3d) 0.00114 2.26530 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85440 75 C 9 dz2 Ryd( 3d) 0.00017 1.85440 76 H 10 S Val( 1S) 0.72997 -0.09180 77 H 10 S Ryd( 2S) 0.00050 0.47448 78 H 10 px Ryd( 2p) 0.00012 2.35359 79 H 10 py Ryd( 2p) 0.00019 2.37481 80 H 10 pz Ryd( 2p) 0.00019 2.37481 81 H 11 S Val( 1S) 0.72997 -0.09180 82 H 11 S Ryd( 2S) 0.00050 0.47448 83 H 11 px Ryd( 2p) 0.00019 2.37481 84 H 11 py Ryd( 2p) 0.00012 2.35359 85 H 11 pz Ryd( 2p) 0.00019 2.37481 86 H 12 S Val( 1S) 0.72997 -0.09180 87 H 12 S Ryd( 2S) 0.00050 0.47448 88 H 12 px Ryd( 2p) 0.00019 2.37481 89 H 12 py Ryd( 2p) 0.00019 2.37481 90 H 12 pz Ryd( 2p) 0.00012 2.35359 91 C 13 S Cor( 1S) 1.99947 -10.29157 92 C 13 S Val( 2S) 1.11506 -0.47625 93 C 13 S Ryd( 3S) 0.00132 1.10849 94 C 13 S Ryd( 4S) 0.00001 4.13166 95 C 13 px Val( 2p) 1.11810 -0.28831 96 C 13 px Ryd( 3p) 0.00313 0.48240 97 C 13 py Val( 2p) 1.11810 -0.28831 98 C 13 py Ryd( 3p) 0.00313 0.48240 99 C 13 pz Val( 2p) 1.11810 -0.28831 100 C 13 pz Ryd( 3p) 0.00313 0.48240 101 C 13 dxy Ryd( 3d) 0.00114 2.26530 102 C 13 dxz Ryd( 3d) 0.00114 2.26530 103 C 13 dyz Ryd( 3d) 0.00114 2.26530 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85440 105 C 13 dz2 Ryd( 3d) 0.00017 1.85440 106 H 14 S Val( 1S) 0.72997 -0.09180 107 H 14 S Ryd( 2S) 0.00050 0.47448 108 H 14 px Ryd( 2p) 0.00019 2.37481 109 H 14 py Ryd( 2p) 0.00019 2.37481 110 H 14 pz Ryd( 2p) 0.00012 2.35359 111 H 15 S Val( 1S) 0.72997 -0.09180 112 H 15 S Ryd( 2S) 0.00050 0.47448 113 H 15 px Ryd( 2p) 0.00012 2.35359 114 H 15 py Ryd( 2p) 0.00019 2.37481 115 H 15 pz Ryd( 2p) 0.00019 2.37481 116 H 16 S Val( 1S) 0.72997 -0.09180 117 H 16 S Ryd( 2S) 0.00050 0.47448 118 H 16 px Ryd( 2p) 0.00019 2.37481 119 H 16 py Ryd( 2p) 0.00012 2.35359 120 H 16 pz Ryd( 2p) 0.00019 2.37481 121 N 17 S Cor( 1S) 1.99950 -14.47976 122 N 17 S Val( 2S) 1.25378 -0.81908 123 N 17 S Ryd( 3S) 0.00062 1.57281 124 N 17 S Ryd( 4S) 0.00000 3.84422 125 N 17 px Val( 2p) 1.34528 -0.49707 126 N 17 px Ryd( 3p) 0.00024 0.77524 127 N 17 py Val( 2p) 1.34528 -0.49707 128 N 17 py Ryd( 3p) 0.00024 0.77524 129 N 17 pz Val( 2p) 1.34528 -0.49707 130 N 17 pz Ryd( 3p) 0.00024 0.77524 131 N 17 dxy Ryd( 3d) 0.00106 2.14139 132 N 17 dxz Ryd( 3d) 0.00106 2.14139 133 N 17 dyz Ryd( 3d) 0.00106 2.14139 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71282 135 N 17 dz2 Ryd( 3d) 0.00070 1.71282 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48332 1.99947 4.46936 0.01449 6.48332 H 2 0.26903 0.00000 0.72997 0.00100 0.73097 H 3 0.26903 0.00000 0.72997 0.00100 0.73097 H 4 0.26903 0.00000 0.72997 0.00100 0.73097 C 5 -0.48332 1.99947 4.46936 0.01449 6.48332 H 6 0.26903 0.00000 0.72997 0.00100 0.73097 H 7 0.26903 0.00000 0.72997 0.00100 0.73097 H 8 0.26903 0.00000 0.72997 0.00100 0.73097 C 9 -0.48332 1.99947 4.46936 0.01449 6.48332 H 10 0.26903 0.00000 0.72997 0.00100 0.73097 H 11 0.26903 0.00000 0.72997 0.00100 0.73097 H 12 0.26903 0.00000 0.72997 0.00100 0.73097 C 13 -0.48332 1.99947 4.46936 0.01449 6.48332 H 14 0.26903 0.00000 0.72997 0.00100 0.73097 H 15 0.26903 0.00000 0.72997 0.00100 0.73097 H 16 0.26903 0.00000 0.72997 0.00100 0.73097 N 17 -0.29503 1.99950 5.28963 0.00591 7.29503 ======================================================================= * Total * 1.00000 9.99736 31.92672 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92672 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82962 0.17038 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83227 ( 99.476% of 32) ================== ============================ Total Lewis 41.82962 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12715 ( 0.303% of 42) Rydberg non-Lewis 0.04323 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17038 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0245 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.5152 0.0245 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.4844 0.0069 -0.5152 0.0245 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8145* 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 0.0245 -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 -0.0245 -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 0.0245 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( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8145* 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 -0.0245 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 -0.0245 -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 -0.0245 -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( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8145* 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 0.0245 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 -0.0245 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 -0.0245 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( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1957 -0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0178 0.7748 0.2008 -0.1031 -0.0977 -0.0030 -0.1957 24. (0.00145) RY*( 3) C 1 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0759 0.0759 0.0759 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.66( 93.78%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.22( 4.30%)d48.53( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 31. (0.00000) RY*(10) C 1 s( 96.26%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 0.0294 0.0294 33. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0202 0.0294 37. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0294 -0.0202 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1957 0.0030 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0178 0.7748 0.2008 0.1031 0.0977 -0.0030 -0.1957 46. (0.00145) RY*( 3) C 5 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0759 -0.0759 -0.0759 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.66( 93.78%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.22( 4.30%)d48.53( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 53. (0.00000) RY*(10) C 5 s( 96.26%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0202 0.0294 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 -0.0202 59. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 -0.0294 0.0294 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1957 0.0030 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0178 0.7748 0.2008 -0.1031 0.0977 0.0030 0.1957 68. (0.00145) RY*( 3) C 9 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0759 -0.0759 0.0759 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.66( 93.78%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.22( 4.30%)d48.53( 93.77%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 75. (0.00000) RY*(10) C 9 s( 96.26%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 -0.0294 -0.0294 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0202 -0.0294 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0202 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1957 -0.0030 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0178 0.7748 0.2008 0.1031 -0.0977 0.0030 0.1957 90. (0.00145) RY*( 3) C 13 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0759 0.0759 -0.0759 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.66( 93.78%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.22( 4.30%)d48.53( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 97. (0.00000) RY*(10) C 13 s( 96.26%)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( 5.77%)d16.33( 94.23%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9707 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.77%)d16.33( 94.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2394 0.9707 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.77%)d16.33( 94.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2394 0.0000 0.0000 0.0000 0.9707 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.27%)d 0.06( 5.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9709 0.2393 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.27%)d 0.06( 5.73%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2393 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.27%)d 0.06( 5.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9709 0.0000 0.0000 0.0000 0.2393 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0245 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 121. (0.00459) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.5152 -0.0245 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 122. (0.00459) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.4844 -0.0069 0.5152 -0.0245 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8145* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 124. (0.00459) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.5152 -0.0245 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 0.0245 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 -0.0245 -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%) 0.8145* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 128. (0.00459) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0245 -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 0.0245 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 0.0245 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%) 0.8145* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 132. (0.00459) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.4844 0.0069 0.5152 -0.0245 -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 0.0245 -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 0.0245 -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%) 0.8145* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.98 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.94 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 /128. BD*( 1) C 9 - H 10 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 /134. BD*( 1) C 13 - H 16 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 /131. BD*( 1) C 9 - 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 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.98 1.60 0.035 8. BD ( 1) C 5 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - 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 0.98 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.94 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /124. BD*( 1) C 5 - H 6 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 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.94 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.98 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.040 16. BD ( 1) C 13 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71147 131(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71147 135(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71147 127(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90688 45(v),125(v),128(v),134(v) 66(v),88(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71147 131(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71147 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71147 135(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90688 23(v),122(v),129(v),133(v) 88(v),66(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71147 123(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71147 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71147 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90688 89(v),120(v),124(v),132(v) 22(v),44(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71147 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71147 127(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71147 123(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90688 67(v),121(v),126(v),130(v) 44(v),22(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29143 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29143 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29143 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29143 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47990 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69103 23. RY*( 2) C 1 0.00304 0.69103 24. RY*( 3) C 1 0.00145 0.91451 25. RY*( 4) C 1 0.00027 0.83239 26. RY*( 5) C 1 0.00001 2.16158 27. RY*( 6) C 1 0.00001 2.16149 28. RY*( 7) C 1 0.00001 2.16021 29. RY*( 8) C 1 0.00001 1.83167 30. RY*( 9) C 1 0.00001 1.83165 31. RY*( 10) C 1 0.00000 3.88452 32. RY*( 1) H 2 0.00050 0.46975 33. RY*( 2) H 2 0.00006 2.17045 34. RY*( 3) H 2 0.00005 2.16001 35. RY*( 4) H 2 0.00000 2.77245 36. RY*( 1) H 3 0.00050 0.46975 37. RY*( 2) H 3 0.00006 2.17045 38. RY*( 3) H 3 0.00005 2.16001 39. RY*( 4) H 3 0.00000 2.77245 40. RY*( 1) H 4 0.00050 0.46975 41. RY*( 2) H 4 0.00006 2.17045 42. RY*( 3) H 4 0.00005 2.16001 43. RY*( 4) H 4 0.00000 2.77245 44. RY*( 1) C 5 0.00304 0.69103 45. RY*( 2) C 5 0.00304 0.69103 46. RY*( 3) C 5 0.00145 0.91451 47. RY*( 4) C 5 0.00027 0.83239 48. RY*( 5) C 5 0.00001 2.16158 49. RY*( 6) C 5 0.00001 2.16149 50. RY*( 7) C 5 0.00001 2.16021 51. RY*( 8) C 5 0.00001 1.83167 52. RY*( 9) C 5 0.00001 1.83165 53. RY*( 10) C 5 0.00000 3.88452 54. RY*( 1) H 6 0.00050 0.46975 55. RY*( 2) H 6 0.00006 2.17045 56. RY*( 3) H 6 0.00005 2.16001 57. RY*( 4) H 6 0.00000 2.77245 58. RY*( 1) H 7 0.00050 0.46975 59. RY*( 2) H 7 0.00006 2.17045 60. RY*( 3) H 7 0.00005 2.16001 61. RY*( 4) H 7 0.00000 2.77245 62. RY*( 1) H 8 0.00050 0.46975 63. RY*( 2) H 8 0.00006 2.17045 64. RY*( 3) H 8 0.00005 2.16001 65. RY*( 4) H 8 0.00000 2.77245 66. RY*( 1) C 9 0.00304 0.69103 67. RY*( 2) C 9 0.00304 0.69103 68. RY*( 3) C 9 0.00145 0.91451 69. RY*( 4) C 9 0.00027 0.83239 70. RY*( 5) C 9 0.00001 2.16158 71. RY*( 6) C 9 0.00001 2.16149 72. RY*( 7) C 9 0.00001 2.16021 73. RY*( 8) C 9 0.00001 1.83167 74. RY*( 9) C 9 0.00001 1.83165 75. RY*( 10) C 9 0.00000 3.88452 76. RY*( 1) H 10 0.00050 0.46975 77. RY*( 2) H 10 0.00006 2.17045 78. RY*( 3) H 10 0.00005 2.16001 79. RY*( 4) H 10 0.00000 2.77245 80. RY*( 1) H 11 0.00050 0.46975 81. RY*( 2) H 11 0.00006 2.17045 82. RY*( 3) H 11 0.00005 2.16001 83. RY*( 4) H 11 0.00000 2.77245 84. RY*( 1) H 12 0.00050 0.46975 85. RY*( 2) H 12 0.00006 2.17045 86. RY*( 3) H 12 0.00005 2.16001 87. RY*( 4) H 12 0.00000 2.77245 88. RY*( 1) C 13 0.00304 0.69103 89. RY*( 2) C 13 0.00304 0.69103 90. RY*( 3) C 13 0.00145 0.91451 91. RY*( 4) C 13 0.00027 0.83239 92. RY*( 5) C 13 0.00001 2.16158 93. RY*( 6) C 13 0.00001 2.16149 94. RY*( 7) C 13 0.00001 2.16021 95. RY*( 8) C 13 0.00001 1.83167 96. RY*( 9) C 13 0.00001 1.83165 97. RY*( 10) C 13 0.00000 3.88452 98. RY*( 1) H 14 0.00050 0.46975 99. RY*( 2) H 14 0.00006 2.17045 100. RY*( 3) H 14 0.00005 2.16001 101. RY*( 4) H 14 0.00000 2.77245 102. RY*( 1) H 15 0.00050 0.46975 103. RY*( 2) H 15 0.00006 2.17045 104. RY*( 3) H 15 0.00005 2.16001 105. RY*( 4) H 15 0.00000 2.77245 106. RY*( 1) H 16 0.00050 0.46975 107. RY*( 2) H 16 0.00006 2.17045 108. RY*( 3) H 16 0.00005 2.16001 109. RY*( 4) H 16 0.00000 2.77245 110. RY*( 1) N 17 0.00070 1.71282 111. RY*( 2) N 17 0.00070 1.71282 112. RY*( 3) N 17 0.00062 1.57251 113. RY*( 4) N 17 0.00058 2.12424 114. RY*( 5) N 17 0.00058 2.12424 115. RY*( 6) N 17 0.00058 2.12424 116. RY*( 7) N 17 0.00022 0.79012 117. RY*( 8) N 17 0.00022 0.79012 118. RY*( 9) N 17 0.00022 0.79012 119. RY*( 10) N 17 0.00000 3.84422 120. BD*( 1) C 1 - H 2 0.00459 0.27810 121. BD*( 1) C 1 - H 3 0.00459 0.27810 122. BD*( 1) C 1 - H 4 0.00459 0.27810 123. BD*( 1) C 1 - N 17 0.01803 0.06158 124. BD*( 1) C 5 - H 6 0.00459 0.27810 125. BD*( 1) C 5 - H 7 0.00459 0.27810 126. BD*( 1) C 5 - H 8 0.00459 0.27810 127. BD*( 1) C 5 - N 17 0.01803 0.06158 128. BD*( 1) C 9 - H 10 0.00459 0.27810 129. BD*( 1) C 9 - H 11 0.00459 0.27810 130. BD*( 1) C 9 - H 12 0.00459 0.27810 131. BD*( 1) C 9 - N 17 0.01803 0.06158 132. BD*( 1) C 13 - H 14 0.00459 0.27810 133. BD*( 1) C 13 - H 15 0.00459 0.27810 134. BD*( 1) C 13 - H 16 0.00459 0.27810 135. BD*( 1) C 13 - N 17 0.01803 0.06158 ------------------------------- Total Lewis 41.82962 ( 99.5943%) Valence non-Lewis 0.12715 ( 0.3027%) 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 --- -0.0010 -0.0007 -0.0007 17.9443 17.9443 17.9443 Low frequencies --- 184.1249 289.8769 289.8769 Diagonal vibrational polarizability: 1.3978634 1.3978634 1.3978634 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 -- 184.1249 289.8767 289.8767 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0201 0.0511 0.0511 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 0.00 -0.01 0.01 0.02 -0.01 -0.01 2 1 0.00 -0.20 0.20 0.00 -0.30 0.30 0.04 0.00 0.00 3 1 0.20 0.00 -0.20 0.28 -0.02 -0.28 0.02 -0.02 -0.02 4 1 -0.20 0.20 0.00 -0.28 0.28 0.02 0.03 -0.02 -0.02 5 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.01 0.01 6 1 -0.20 0.00 -0.20 -0.03 0.02 -0.02 -0.28 0.02 -0.28 7 1 0.20 -0.20 0.00 -0.02 0.02 -0.02 0.28 -0.28 0.02 8 1 0.00 0.20 0.20 -0.04 0.00 0.00 0.00 0.30 0.30 9 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 -0.01 10 1 0.00 0.20 -0.20 0.00 -0.30 0.30 -0.04 0.00 0.00 11 1 0.20 0.00 0.20 -0.28 -0.02 -0.28 -0.02 -0.02 -0.02 12 1 -0.20 -0.20 0.00 0.28 0.28 0.02 -0.03 -0.02 -0.02 13 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.01 0.01 14 1 0.20 0.20 0.00 0.02 0.02 -0.02 -0.28 -0.28 0.02 15 1 0.00 -0.20 -0.20 0.04 0.00 0.00 0.00 0.30 0.30 16 1 -0.20 0.00 0.20 0.03 0.02 -0.02 0.28 0.02 -0.28 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 -- 289.8767 361.6439 361.6439 Red. masses -- 1.0331 2.3465 2.3465 Frc consts -- 0.0511 0.1808 0.1808 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.00 -0.12 0.12 0.14 -0.07 -0.07 2 1 0.00 0.18 -0.18 0.00 -0.17 0.17 0.30 0.01 0.01 3 1 -0.21 -0.03 0.21 -0.09 -0.26 0.08 0.14 -0.15 -0.15 4 1 0.21 -0.21 0.03 0.09 -0.08 0.26 0.14 -0.15 -0.15 5 6 0.00 -0.02 -0.02 0.00 0.12 0.12 -0.14 0.07 -0.07 6 1 -0.21 -0.03 -0.21 0.09 0.26 0.08 -0.14 0.15 -0.15 7 1 0.21 -0.21 -0.03 -0.09 0.08 0.26 -0.14 0.15 -0.15 8 1 0.00 0.18 0.18 0.00 0.17 0.17 -0.30 -0.01 0.01 9 6 0.00 0.02 -0.02 0.00 0.12 -0.12 0.14 0.07 0.07 10 1 0.00 -0.18 0.18 0.00 0.17 -0.17 0.30 -0.01 -0.01 11 1 -0.21 0.03 -0.22 -0.09 0.26 -0.08 0.14 0.15 0.15 12 1 0.21 0.22 -0.03 0.09 0.08 -0.26 0.14 0.15 0.15 13 6 0.00 0.02 0.02 0.00 -0.12 -0.12 -0.14 -0.07 0.07 14 1 0.21 0.22 0.03 -0.09 -0.08 -0.26 -0.14 -0.15 0.15 15 1 0.00 -0.18 -0.18 0.00 -0.17 -0.17 -0.30 0.01 -0.01 16 1 -0.21 0.03 0.22 0.09 -0.26 -0.08 -0.14 -0.15 0.15 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 455.9820 455.9820 455.9820 Red. masses -- 2.3650 2.3650 2.3650 Frc consts -- 0.2897 0.2897 0.2897 IR Inten -- 0.2487 0.2487 0.2487 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.09 0.16 0.04 0.04 -0.01 -0.12 -0.12 2 1 0.00 -0.17 0.17 0.32 0.13 0.13 0.16 -0.03 -0.03 3 1 -0.14 -0.30 0.03 0.16 -0.05 -0.06 0.00 -0.19 -0.20 4 1 0.14 -0.03 0.30 0.16 -0.06 -0.05 0.00 -0.20 -0.19 5 6 0.15 0.06 -0.06 0.00 -0.11 -0.07 0.02 -0.09 0.12 6 1 0.15 -0.02 0.02 -0.14 -0.33 0.02 0.06 -0.14 0.21 7 1 0.15 -0.02 0.02 0.15 -0.07 -0.25 0.00 -0.20 0.25 8 1 0.28 0.13 -0.13 0.04 -0.17 -0.16 0.22 0.03 0.04 9 6 0.00 -0.09 0.09 -0.15 0.08 0.08 0.05 0.10 0.10 10 1 0.00 -0.17 0.17 -0.23 0.13 0.13 0.27 -0.02 -0.02 11 1 0.14 -0.30 0.03 -0.15 0.02 0.03 0.06 0.20 0.21 12 1 -0.14 -0.03 0.30 -0.15 0.03 0.02 0.06 0.21 0.20 13 6 -0.15 0.06 -0.06 0.00 -0.07 -0.11 0.02 0.12 -0.09 14 1 -0.15 -0.02 0.01 -0.14 0.02 -0.33 0.06 0.21 -0.14 15 1 -0.28 0.13 -0.13 0.04 -0.17 -0.17 0.22 0.04 0.03 16 1 -0.15 -0.02 0.02 0.15 -0.25 -0.07 0.00 0.25 -0.20 17 7 0.00 0.11 -0.10 -0.03 0.10 0.10 -0.15 -0.02 -0.02 10 11 12 A1 T2 T2 Frequencies -- 735.9667 940.6379 940.6379 Red. masses -- 4.0040 2.6855 2.6855 Frc consts -- 1.2778 1.4000 1.4000 IR Inten -- 0.0000 21.7630 21.7630 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 0.12 0.14 0.14 0.00 0.04 -0.04 2 1 0.14 0.15 0.15 0.13 0.14 0.14 0.00 -0.09 0.09 3 1 0.15 0.14 0.15 0.09 0.03 0.06 -0.22 -0.26 -0.13 4 1 0.15 0.15 0.14 0.09 0.06 0.03 0.22 0.14 0.26 5 6 -0.15 -0.15 0.15 0.03 0.05 -0.10 -0.14 -0.10 0.10 6 1 -0.15 -0.14 0.15 0.18 0.11 -0.03 -0.10 -0.14 0.19 7 1 -0.15 -0.15 0.14 -0.12 -0.16 0.23 -0.10 -0.19 0.14 8 1 -0.14 -0.15 0.15 0.21 0.23 -0.11 0.12 0.04 -0.03 9 6 0.15 -0.15 -0.15 -0.07 -0.01 -0.01 0.00 0.04 -0.04 10 1 0.14 -0.15 -0.15 0.29 -0.19 -0.19 0.00 -0.09 0.09 11 1 0.15 -0.14 -0.15 -0.04 0.16 0.19 0.22 -0.26 -0.14 12 1 0.15 -0.15 -0.14 -0.04 0.19 0.16 -0.22 0.14 0.26 13 6 -0.15 0.15 -0.15 0.03 -0.10 0.05 0.14 -0.10 0.10 14 1 -0.15 0.15 -0.14 0.18 -0.03 0.11 0.10 -0.19 0.14 15 1 -0.14 0.15 -0.15 0.21 -0.11 0.23 -0.12 0.04 -0.04 16 1 -0.15 0.14 -0.15 -0.12 0.23 -0.16 0.10 -0.14 0.19 17 7 0.00 0.00 0.00 -0.17 -0.11 -0.11 0.00 0.17 -0.17 13 14 15 T2 T1 T1 Frequencies -- 940.6379 1077.2785 1077.2785 Red. masses -- 2.6855 1.1941 1.1941 Frc consts -- 1.4000 0.8164 0.8164 IR Inten -- 21.7630 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.01 0.05 -0.01 -0.05 0.04 -0.05 0.01 2 1 -0.28 -0.18 -0.18 -0.27 -0.23 -0.15 -0.18 -0.07 -0.19 3 1 0.05 0.16 0.20 -0.08 0.04 0.15 0.13 0.22 0.19 4 1 0.05 0.20 0.16 0.09 0.23 0.22 -0.13 0.06 -0.04 5 6 -0.03 -0.10 0.03 0.04 0.01 0.05 -0.05 0.05 -0.01 6 1 0.14 0.25 -0.16 -0.13 -0.04 -0.06 -0.09 -0.22 0.23 7 1 -0.19 -0.04 0.13 0.13 0.19 -0.22 0.08 -0.15 0.04 8 1 -0.19 -0.09 0.22 -0.18 -0.19 0.07 0.27 0.15 -0.23 9 6 -0.13 0.14 0.14 -0.05 -0.01 -0.05 -0.04 -0.05 0.01 10 1 -0.10 0.13 0.13 0.27 -0.23 -0.15 0.18 -0.07 -0.19 11 1 -0.10 0.05 0.08 0.08 0.04 0.15 -0.13 0.22 0.19 12 1 -0.10 0.08 0.05 -0.09 0.23 0.22 0.13 0.06 -0.04 13 6 -0.03 0.04 -0.10 -0.04 0.01 0.05 0.05 0.05 -0.01 14 1 0.14 -0.16 0.25 -0.13 0.19 -0.22 -0.08 -0.15 0.04 15 1 -0.19 0.22 -0.09 0.18 -0.19 0.07 -0.27 0.15 -0.23 16 1 -0.19 0.14 -0.04 0.13 -0.04 -0.06 0.09 -0.22 0.23 17 7 0.16 -0.12 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1077.2785 1184.0946 1184.0946 Red. masses -- 1.1941 1.3054 1.3054 Frc consts -- 0.8164 1.0783 1.0783 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.05 -0.07 0.03 0.03 0.00 0.06 -0.06 2 1 0.00 0.11 -0.11 0.25 0.20 0.20 0.00 -0.11 0.11 3 1 0.22 0.23 0.11 0.00 -0.12 -0.19 -0.23 -0.21 -0.11 4 1 -0.22 -0.11 -0.23 0.00 -0.19 -0.12 0.23 0.11 0.21 5 6 0.00 -0.05 -0.05 0.07 -0.03 0.03 0.00 -0.06 -0.06 6 1 0.22 0.23 -0.11 0.00 0.12 -0.19 0.23 0.21 -0.11 7 1 -0.22 -0.11 0.23 0.00 0.19 -0.12 -0.23 -0.11 0.21 8 1 0.00 0.11 0.11 -0.25 -0.20 0.20 0.00 0.11 0.11 9 6 0.00 0.05 -0.05 -0.07 -0.03 -0.03 0.00 -0.06 0.06 10 1 0.00 -0.11 0.11 0.25 -0.20 -0.20 0.00 0.11 -0.11 11 1 0.22 -0.23 -0.11 0.00 0.12 0.19 -0.23 0.21 0.11 12 1 -0.22 0.11 0.23 0.00 0.19 0.12 0.23 -0.11 -0.21 13 6 0.00 0.05 0.05 0.07 0.03 -0.03 0.00 0.06 0.06 14 1 -0.22 0.11 -0.23 0.00 -0.19 0.12 -0.23 0.11 -0.21 15 1 0.00 -0.11 -0.11 -0.25 0.20 -0.20 0.00 -0.11 -0.11 16 1 0.22 -0.23 0.11 0.00 -0.12 0.19 0.23 -0.21 0.11 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 -- 1305.4879 1305.4879 1305.4879 Red. masses -- 2.0702 2.0702 2.0702 Frc consts -- 2.0788 2.0788 2.0788 IR Inten -- 1.0743 1.0743 1.0743 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 -0.08 0.09 -0.04 -0.04 0.04 0.04 0.04 2 1 0.00 -0.21 0.20 -0.24 -0.20 -0.21 -0.05 -0.01 -0.01 3 1 -0.28 -0.20 -0.07 -0.07 0.12 0.28 -0.01 -0.05 -0.01 4 1 0.28 0.08 0.20 -0.08 0.28 0.12 -0.01 -0.01 -0.05 5 6 -0.02 0.06 -0.06 0.08 -0.06 -0.03 0.05 0.06 0.07 6 1 0.04 -0.11 0.17 0.11 0.17 -0.23 -0.27 -0.13 -0.07 7 1 0.03 -0.17 0.11 -0.22 0.14 0.06 0.19 0.19 -0.21 8 1 0.09 0.11 -0.11 -0.18 -0.03 0.26 -0.13 -0.27 -0.07 9 6 0.00 0.08 -0.08 0.07 -0.02 -0.02 0.07 0.05 0.06 10 1 0.00 -0.21 0.21 -0.13 0.08 0.08 -0.20 0.19 0.19 11 1 0.28 -0.20 -0.08 -0.04 0.01 -0.09 -0.07 -0.13 -0.27 12 1 -0.28 0.07 0.20 -0.03 -0.09 0.01 -0.07 -0.27 -0.13 13 6 0.02 0.06 -0.06 0.08 -0.03 -0.05 0.05 0.07 0.06 14 1 -0.04 -0.17 0.11 0.11 -0.23 0.17 -0.27 -0.07 -0.13 15 1 -0.10 0.11 -0.11 -0.18 0.26 -0.02 -0.13 -0.07 -0.27 16 1 -0.04 -0.11 0.17 -0.22 0.06 0.14 0.19 -0.21 0.19 17 7 0.00 -0.16 0.16 -0.18 0.09 0.09 -0.13 -0.13 -0.13 22 23 24 T2 T2 T2 Frequencies -- 1455.2395 1455.2395 1455.2395 Red. masses -- 1.1441 1.1441 1.1441 Frc consts -- 1.4276 1.4276 1.4276 IR Inten -- 5.4543 5.4543 5.4543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.04 0.04 -0.03 -0.03 -0.03 2 1 0.00 0.02 -0.02 -0.34 -0.16 -0.16 0.23 0.11 0.11 3 1 0.02 0.01 0.00 -0.17 -0.33 -0.15 0.10 0.24 0.13 4 1 -0.02 0.00 -0.01 -0.17 -0.15 -0.33 0.10 0.13 0.24 5 6 0.05 0.04 -0.04 0.00 0.00 0.00 -0.03 -0.03 0.03 6 1 -0.17 -0.33 0.15 0.02 0.01 0.00 0.10 0.24 -0.13 7 1 -0.17 -0.15 0.33 -0.02 0.00 0.01 0.10 0.13 -0.24 8 1 -0.34 -0.16 0.16 0.00 0.02 0.02 0.23 0.11 -0.11 9 6 0.00 0.00 0.00 -0.05 0.04 0.04 -0.03 0.03 0.03 10 1 0.00 0.02 -0.02 0.34 -0.16 -0.16 0.23 -0.10 -0.10 11 1 -0.02 0.01 0.00 0.17 -0.33 -0.15 0.10 -0.24 -0.13 12 1 0.02 0.00 -0.01 0.17 -0.15 -0.34 0.10 -0.13 -0.24 13 6 -0.05 0.04 -0.04 0.00 0.00 0.00 -0.03 0.03 -0.03 14 1 0.17 -0.15 0.33 0.02 0.00 0.01 0.10 -0.13 0.24 15 1 0.34 -0.16 0.16 0.00 0.02 0.02 0.23 -0.10 0.10 16 1 0.17 -0.34 0.15 -0.02 0.01 0.00 0.10 -0.24 0.13 17 7 0.00 0.03 -0.03 0.00 0.03 0.03 -0.04 0.00 0.00 25 26 27 T1 T1 T1 Frequencies -- 1487.2745 1487.2745 1487.2745 Red. masses -- 1.0437 1.0437 1.0437 Frc consts -- 1.3602 1.3602 1.3602 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 -0.03 0.01 0.02 0.00 0.02 -0.01 2 1 0.00 0.25 -0.25 -0.20 -0.07 -0.10 -0.02 -0.19 0.17 3 1 0.07 -0.14 -0.19 0.32 0.09 -0.24 -0.01 0.11 0.11 4 1 -0.07 0.19 0.14 0.31 -0.21 0.11 0.08 -0.15 -0.09 5 6 0.00 -0.02 -0.02 0.00 -0.01 -0.02 0.03 -0.02 0.01 6 1 0.07 -0.14 0.19 0.08 -0.09 0.16 -0.30 -0.11 -0.21 7 1 -0.07 0.19 -0.14 -0.02 0.11 -0.11 -0.32 0.24 0.09 8 1 0.00 0.25 0.25 -0.02 0.17 0.19 0.20 0.10 -0.06 9 6 0.00 0.02 -0.02 0.03 0.01 0.02 0.00 0.02 -0.01 10 1 0.00 -0.25 0.25 0.20 -0.06 -0.10 0.02 -0.19 0.17 11 1 0.07 0.14 0.19 -0.32 0.09 -0.24 0.02 0.11 0.11 12 1 -0.07 -0.19 -0.14 -0.31 -0.21 0.11 -0.08 -0.16 -0.09 13 6 0.00 0.02 0.02 0.00 -0.01 -0.02 -0.03 -0.02 0.01 14 1 -0.07 -0.19 0.14 0.02 0.11 -0.11 0.31 0.24 0.09 15 1 0.00 -0.25 -0.25 0.02 0.17 0.19 -0.20 0.10 -0.07 16 1 0.07 0.14 -0.19 -0.08 -0.09 0.16 0.31 -0.11 -0.21 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 -- 1502.0147 1502.0147 1511.5202 Red. masses -- 1.0342 1.0342 1.1771 Frc consts -- 1.3746 1.3746 1.5845 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.02 -0.01 -0.01 0.04 0.04 0.04 2 1 0.00 -0.25 0.25 0.17 0.08 0.08 -0.24 -0.11 -0.11 3 1 -0.06 0.15 0.19 -0.26 -0.09 0.18 -0.11 -0.24 -0.11 4 1 0.06 -0.19 -0.15 -0.26 0.18 -0.09 -0.11 -0.11 -0.24 5 6 0.00 -0.02 -0.02 -0.02 0.01 -0.01 -0.04 -0.04 0.04 6 1 0.06 -0.15 0.19 0.26 0.09 0.18 0.11 0.24 -0.11 7 1 -0.06 0.19 -0.15 0.26 -0.18 -0.09 0.11 0.11 -0.24 8 1 0.00 0.25 0.25 -0.17 -0.08 0.08 0.24 0.11 -0.11 9 6 0.00 -0.02 0.02 0.02 0.01 0.01 0.04 -0.04 -0.04 10 1 0.00 0.25 -0.25 0.17 -0.08 -0.08 -0.24 0.11 0.11 11 1 -0.06 -0.15 -0.19 -0.26 0.09 -0.18 -0.11 0.24 0.11 12 1 0.06 0.19 0.15 -0.26 -0.18 0.09 -0.11 0.11 0.24 13 6 0.00 0.02 0.02 -0.02 -0.01 0.01 -0.04 0.04 -0.04 14 1 -0.06 -0.19 0.15 0.26 0.18 0.09 0.11 -0.11 0.24 15 1 0.00 -0.25 -0.25 -0.17 0.08 -0.08 0.24 -0.11 0.11 16 1 0.06 0.15 -0.19 0.26 -0.09 -0.18 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 -- 1532.1821 1532.1821 1532.1821 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4636 1.4636 1.4636 IR Inten -- 53.4225 53.4225 53.4225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 0.02 -0.02 0.01 0.00 0.00 2 1 -0.23 -0.11 -0.11 0.00 -0.29 0.29 0.01 0.01 0.01 3 1 0.31 0.12 -0.20 -0.05 0.20 0.24 0.00 0.00 0.01 4 1 0.31 -0.20 0.12 0.05 -0.24 -0.20 0.00 0.01 0.00 5 6 -0.01 0.02 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.02 6 1 0.18 0.19 0.00 0.17 0.06 0.12 0.19 -0.11 0.29 7 1 0.24 -0.27 0.03 0.17 -0.12 -0.06 0.10 0.11 -0.22 8 1 -0.15 -0.23 -0.09 -0.14 -0.07 0.07 -0.10 0.20 0.29 9 6 0.00 -0.01 -0.01 0.00 0.02 -0.02 -0.02 -0.01 -0.01 10 1 -0.08 0.03 0.03 0.00 -0.29 0.29 -0.22 0.10 0.10 11 1 0.12 -0.05 0.07 0.05 0.20 0.24 0.29 -0.11 0.19 12 1 0.12 0.07 -0.05 -0.05 -0.24 -0.20 0.29 0.19 -0.10 13 6 -0.01 0.00 0.02 0.01 0.00 0.00 -0.01 -0.02 -0.01 14 1 0.18 0.00 0.19 -0.17 -0.12 -0.06 0.19 0.29 -0.11 15 1 -0.15 -0.09 -0.23 0.14 -0.07 0.07 -0.10 0.29 0.20 16 1 0.24 0.03 -0.27 -0.17 0.06 0.12 0.10 -0.22 0.11 17 7 -0.04 0.02 0.02 0.00 0.04 -0.04 -0.03 -0.03 -0.03 34 35 36 T2 T2 T2 Frequencies -- 3089.1059 3089.1059 3089.1059 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7926 5.7926 5.7926 IR Inten -- 1.0627 1.0627 1.0627 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.02 -0.02 -0.02 0.01 0.01 0.01 2 1 -0.06 0.06 0.06 -0.23 0.22 0.22 0.18 -0.17 -0.17 3 1 0.06 -0.07 0.06 0.22 -0.24 0.22 -0.16 0.17 -0.16 4 1 0.06 0.06 -0.06 0.23 0.23 -0.24 -0.16 -0.16 0.17 5 6 -0.02 -0.02 0.02 0.00 0.01 0.00 0.01 0.01 -0.01 6 1 0.22 -0.24 -0.22 -0.06 0.06 0.06 -0.16 0.17 0.16 7 1 0.22 0.22 0.24 -0.06 -0.06 -0.07 -0.16 -0.16 -0.17 8 1 -0.23 0.22 -0.22 0.06 -0.06 0.06 0.18 -0.17 0.17 9 6 0.01 0.00 -0.01 0.02 -0.02 -0.02 0.01 -0.01 -0.01 10 1 0.06 0.06 0.06 0.23 0.22 0.22 0.18 0.17 0.17 11 1 -0.07 -0.07 0.07 -0.22 -0.24 0.22 -0.16 -0.17 0.16 12 1 -0.06 0.06 -0.06 -0.22 0.22 -0.24 -0.16 0.16 -0.17 13 6 0.02 -0.02 0.02 0.00 0.01 0.00 0.01 -0.01 0.01 14 1 -0.22 0.22 0.24 0.06 -0.06 -0.07 -0.16 0.16 0.17 15 1 0.23 0.22 -0.22 -0.06 -0.06 0.06 0.18 0.17 -0.17 16 1 -0.23 -0.24 -0.23 0.06 0.06 0.06 -0.16 -0.17 -0.16 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 -- 3097.3888 3190.4401 3190.4401 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8362 6.6495 6.6495 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 -0.03 0.03 0.04 -0.03 -0.01 2 1 -0.17 0.16 0.16 0.00 -0.01 0.00 -0.27 0.25 0.26 3 1 0.16 -0.17 0.16 -0.20 0.21 -0.20 -0.19 0.20 -0.19 4 1 0.16 0.16 -0.17 0.20 0.20 -0.21 -0.06 -0.07 0.07 5 6 0.01 0.01 -0.01 0.00 -0.03 -0.03 -0.02 0.03 0.01 6 1 -0.16 0.17 0.16 -0.20 0.21 0.20 0.19 -0.20 -0.19 7 1 -0.16 -0.16 -0.17 0.20 0.20 0.21 -0.07 -0.06 -0.07 8 1 0.17 -0.16 0.16 0.00 -0.01 -0.01 0.13 -0.12 0.13 9 6 -0.01 0.01 0.01 0.00 0.03 -0.03 -0.04 -0.03 -0.01 10 1 -0.17 -0.16 -0.16 0.00 0.00 -0.01 0.27 0.25 0.26 11 1 0.16 0.17 -0.16 -0.20 -0.21 0.20 0.18 0.20 -0.19 12 1 0.16 -0.16 0.17 0.20 -0.20 0.21 0.06 -0.07 0.07 13 6 0.01 -0.01 0.01 0.00 0.03 0.03 0.02 0.03 0.01 14 1 -0.16 0.16 0.17 0.20 -0.20 -0.21 0.07 -0.06 -0.07 15 1 0.17 0.16 -0.16 0.00 0.01 0.01 -0.13 -0.12 0.13 16 1 -0.16 -0.17 -0.16 -0.20 -0.21 -0.20 -0.19 -0.20 -0.19 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 E E Frequencies -- 3190.4401 3191.3332 3191.3332 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6495 6.6612 6.6612 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.03 0.00 0.03 -0.03 0.04 -0.02 -0.02 2 1 -0.13 0.13 0.12 0.00 0.01 -0.01 -0.24 0.23 0.23 3 1 0.07 -0.07 0.06 0.20 -0.21 0.20 -0.11 0.12 -0.12 4 1 -0.19 -0.19 0.20 -0.20 -0.20 0.21 -0.11 -0.12 0.12 5 6 0.04 -0.01 0.03 0.00 -0.03 -0.03 -0.04 0.02 -0.02 6 1 -0.06 0.07 0.07 -0.20 0.21 0.20 0.11 -0.12 -0.12 7 1 -0.18 -0.19 -0.20 0.20 0.20 0.21 0.11 0.12 0.12 8 1 -0.27 0.26 -0.25 0.00 -0.01 -0.01 0.24 -0.23 0.23 9 6 -0.02 0.01 -0.03 0.00 -0.03 0.03 0.04 0.02 0.02 10 1 0.13 0.13 0.12 0.00 -0.01 0.01 -0.24 -0.23 -0.23 11 1 -0.07 -0.07 0.06 0.20 0.21 -0.20 -0.11 -0.12 0.12 12 1 0.19 -0.19 0.20 -0.20 0.20 -0.21 -0.11 0.12 -0.12 13 6 -0.04 -0.01 0.03 0.00 0.03 0.03 -0.04 -0.02 0.02 14 1 0.19 -0.19 -0.20 0.20 -0.20 -0.21 0.11 -0.12 -0.12 15 1 0.27 0.26 -0.25 0.00 0.01 0.01 0.24 0.23 -0.23 16 1 0.06 0.07 0.07 -0.20 -0.21 -0.20 0.11 0.12 0.12 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3196.1968 3196.1968 3196.1968 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6736 6.6736 6.6736 IR Inten -- 0.7893 0.7893 0.7893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.03 0.03 0.00 0.00 0.03 -0.04 2 1 0.20 -0.20 -0.19 0.21 -0.20 -0.21 -0.02 0.02 0.01 3 1 0.01 -0.02 0.02 0.19 -0.20 0.20 0.21 -0.21 0.20 4 1 0.18 0.19 -0.19 0.00 0.01 0.00 -0.21 -0.21 0.22 5 6 -0.03 0.01 -0.02 -0.02 0.05 0.03 -0.03 0.00 -0.04 6 1 0.06 -0.06 -0.06 0.28 -0.29 -0.28 -0.02 0.01 0.01 7 1 0.11 0.11 0.11 -0.16 -0.15 -0.16 0.21 0.21 0.22 8 1 0.16 -0.15 0.15 0.13 -0.12 0.13 0.21 -0.21 0.20 9 6 -0.04 -0.03 -0.01 0.01 0.02 -0.01 -0.02 0.02 -0.05 10 1 0.24 0.23 0.23 -0.10 -0.09 -0.10 0.14 0.14 0.13 11 1 0.20 0.21 -0.21 -0.13 -0.14 0.14 -0.15 -0.15 0.14 12 1 0.03 -0.04 0.03 0.06 -0.05 0.06 0.28 -0.27 0.29 13 6 -0.05 -0.03 0.02 0.00 0.04 0.04 0.01 -0.01 -0.03 14 1 0.11 -0.12 -0.12 0.22 -0.21 -0.22 -0.14 0.14 0.15 15 1 0.28 0.27 -0.27 -0.01 0.00 0.02 -0.08 -0.09 0.08 16 1 0.16 0.17 0.17 -0.22 -0.23 -0.22 0.08 0.08 0.07 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 -- 390.83290 390.83290 390.83290 X -0.25766 0.00000 0.96623 Y 0.96623 0.00000 0.25766 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22161 0.22161 0.22161 Rotational constants (GHZ): 4.61768 4.61768 4.61768 Zero-point vibrational energy 431052.1 (Joules/Mol) 103.02392 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 264.91 417.07 417.07 417.07 520.32 (Kelvin) 520.32 656.06 656.06 656.06 1058.89 1353.37 1353.37 1353.37 1549.96 1549.96 1549.96 1703.65 1703.65 1878.30 1878.30 1878.30 2093.76 2093.76 2093.76 2139.85 2139.85 2139.85 2161.06 2161.06 2174.74 2204.47 2204.47 2204.47 4444.53 4444.53 4444.53 4456.45 4590.33 4590.33 4590.33 4591.61 4591.61 4598.61 4598.61 4598.61 Zero-point correction= 0.164179 (Hartree/Particle) Thermal correction to Energy= 0.170819 Thermal correction to Enthalpy= 0.171763 Thermal correction to Gibbs Free Energy= 0.137603 Sum of electronic and zero-point Energies= -214.017105 Sum of electronic and thermal Energies= -214.010465 Sum of electronic and thermal Enthalpies= -214.009521 Sum of electronic and thermal Free Energies= -214.043680 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.190 24.836 71.895 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.413 18.875 12.415 Vibration 1 0.631 1.861 2.286 Vibration 2 0.686 1.693 1.475 Vibration 3 0.686 1.693 1.475 Vibration 4 0.686 1.693 1.475 Vibration 5 0.736 1.551 1.115 Vibration 6 0.736 1.551 1.115 Vibration 7 0.814 1.348 0.778 Vibration 8 0.814 1.348 0.778 Vibration 9 0.814 1.348 0.778 Q Log10(Q) Ln(Q) Total Bot 0.509258D-63 -63.293062 -145.737662 Total V=0 0.167457D+13 12.223904 28.146579 Vib (Bot) 0.278696D-74 -74.554870 -171.668932 Vib (Bot) 1 0.108927D+01 0.037136 0.085509 Vib (Bot) 2 0.659750D+00 -0.180620 -0.415894 Vib (Bot) 3 0.659750D+00 -0.180620 -0.415894 Vib (Bot) 4 0.659750D+00 -0.180620 -0.415894 Vib (Bot) 5 0.506271D+00 -0.295617 -0.680684 Vib (Bot) 6 0.506271D+00 -0.295617 -0.680684 Vib (Bot) 7 0.374252D+00 -0.426836 -0.982826 Vib (Bot) 8 0.374252D+00 -0.426836 -0.982826 Vib (Bot) 9 0.374252D+00 -0.426836 -0.982826 Vib (V=0) 0.916424D+01 0.962096 2.215309 Vib (V=0) 1 0.169855D+01 0.230077 0.529772 Vib (V=0) 2 0.132781D+01 0.123136 0.283531 Vib (V=0) 3 0.132781D+01 0.123136 0.283531 Vib (V=0) 4 0.132781D+01 0.123136 0.283531 Vib (V=0) 5 0.121155D+01 0.083343 0.191904 Vib (V=0) 6 0.121155D+01 0.083343 0.191904 Vib (V=0) 7 0.112455D+01 0.050979 0.117384 Vib (V=0) 8 0.112455D+01 0.050979 0.117384 Vib (V=0) 9 0.112455D+01 0.050979 0.117384 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728873D+04 3.862652 8.894085 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042173 -0.000042173 -0.000042173 2 1 -0.000086403 0.000063969 0.000063969 3 1 0.000063969 -0.000086403 0.000063969 4 1 0.000063969 0.000063969 -0.000086403 5 6 0.000042173 0.000042173 -0.000042173 6 1 -0.000063969 0.000086403 0.000063969 7 1 -0.000063969 -0.000063969 -0.000086403 8 1 0.000086403 -0.000063969 0.000063969 9 6 -0.000042173 0.000042173 0.000042173 10 1 -0.000086403 -0.000063969 -0.000063969 11 1 0.000063969 0.000086403 -0.000063969 12 1 0.000063969 -0.000063969 0.000086403 13 6 0.000042173 -0.000042173 0.000042173 14 1 -0.000063969 0.000063969 0.000086403 15 1 0.000086403 0.000063969 -0.000063969 16 1 -0.000063969 -0.000086403 -0.000063969 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086403 RMS 0.000064037 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 --- 0.00129 0.00340 0.00340 0.00340 0.01076 Eigenvalues --- 0.01076 0.01714 0.01714 0.01714 0.05296 Eigenvalues --- 0.06384 0.06384 0.06384 0.06873 0.06873 Eigenvalues --- 0.06873 0.07908 0.07908 0.10821 0.10821 Eigenvalues --- 0.10821 0.11212 0.11212 0.11212 0.13248 Eigenvalues --- 0.13248 0.19575 0.19575 0.19575 0.23933 Eigenvalues --- 0.42201 0.42201 0.42201 0.61877 0.67105 Eigenvalues --- 0.67105 0.67105 0.77980 0.77980 0.77980 Eigenvalues --- 0.90694 0.90694 0.90694 0.94180 0.94180 Angle between quadratic step and forces= 27.71 degrees. ClnCor: largest displacement from symmetrization is 3.22D-12 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 2. 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 1.64682 -0.00004 0.00000 0.00002 0.00002 1.64684 Y1 1.64682 -0.00004 0.00000 0.00002 0.00002 1.64684 Z1 1.64682 -0.00004 0.00000 0.00002 0.00002 1.64684 X2 0.44067 -0.00009 0.00000 -0.00034 -0.00034 0.44033 Y2 2.82747 0.00006 0.00000 0.00013 0.00013 2.82760 Z2 2.82747 0.00006 0.00000 0.00013 0.00013 2.82760 X3 2.82747 0.00006 0.00000 0.00013 0.00013 2.82760 Y3 0.44067 -0.00009 0.00000 -0.00034 -0.00034 0.44033 Z3 2.82747 0.00006 0.00000 0.00013 0.00013 2.82760 X4 2.82747 0.00006 0.00000 0.00013 0.00013 2.82760 Y4 2.82747 0.00006 0.00000 0.00013 0.00013 2.82760 Z4 0.44067 -0.00009 0.00000 -0.00034 -0.00034 0.44033 X5 -1.64682 0.00004 0.00000 -0.00002 -0.00002 -1.64684 Y5 -1.64682 0.00004 0.00000 -0.00002 -0.00002 -1.64684 Z5 1.64682 -0.00004 0.00000 0.00002 0.00002 1.64684 X6 -2.82747 -0.00006 0.00000 -0.00013 -0.00013 -2.82760 Y6 -0.44067 0.00009 0.00000 0.00034 0.00034 -0.44033 Z6 2.82747 0.00006 0.00000 0.00013 0.00013 2.82760 X7 -2.82747 -0.00006 0.00000 -0.00013 -0.00013 -2.82760 Y7 -2.82747 -0.00006 0.00000 -0.00013 -0.00013 -2.82760 Z7 0.44067 -0.00009 0.00000 -0.00034 -0.00034 0.44033 X8 -0.44067 0.00009 0.00000 0.00034 0.00034 -0.44033 Y8 -2.82747 -0.00006 0.00000 -0.00013 -0.00013 -2.82760 Z8 2.82747 0.00006 0.00000 0.00013 0.00013 2.82760 X9 1.64682 -0.00004 0.00000 0.00002 0.00002 1.64684 Y9 -1.64682 0.00004 0.00000 -0.00002 -0.00002 -1.64684 Z9 -1.64682 0.00004 0.00000 -0.00002 -0.00002 -1.64684 X10 0.44067 -0.00009 0.00000 -0.00034 -0.00034 0.44033 Y10 -2.82747 -0.00006 0.00000 -0.00013 -0.00013 -2.82760 Z10 -2.82747 -0.00006 0.00000 -0.00013 -0.00013 -2.82760 X11 2.82747 0.00006 0.00000 0.00013 0.00013 2.82760 Y11 -0.44067 0.00009 0.00000 0.00034 0.00034 -0.44033 Z11 -2.82747 -0.00006 0.00000 -0.00013 -0.00013 -2.82760 X12 2.82747 0.00006 0.00000 0.00013 0.00013 2.82760 Y12 -2.82747 -0.00006 0.00000 -0.00013 -0.00013 -2.82760 Z12 -0.44067 0.00009 0.00000 0.00034 0.00034 -0.44033 X13 -1.64682 0.00004 0.00000 -0.00002 -0.00002 -1.64684 Y13 1.64682 -0.00004 0.00000 0.00002 0.00002 1.64684 Z13 -1.64682 0.00004 0.00000 -0.00002 -0.00002 -1.64684 X14 -2.82747 -0.00006 0.00000 -0.00013 -0.00013 -2.82760 Y14 2.82747 0.00006 0.00000 0.00013 0.00013 2.82760 Z14 -0.44067 0.00009 0.00000 0.00034 0.00034 -0.44033 X15 -0.44067 0.00009 0.00000 0.00034 0.00034 -0.44033 Y15 2.82747 0.00006 0.00000 0.00013 0.00013 2.82760 Z15 -2.82747 -0.00006 0.00000 -0.00013 -0.00013 -2.82760 X16 -2.82747 -0.00006 0.00000 -0.00013 -0.00013 -2.82760 Y16 0.44067 -0.00009 0.00000 -0.00034 -0.00034 0.44033 Z16 -2.82747 -0.00006 0.00000 -0.00013 -0.00013 -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 0.000086 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000345 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-2.755765D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-114|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)|SC39 16|10-May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connecti vity integral=grid=ultrafine||[n(ch3)4]+ 631G freq||1,1|C,0.871459,0.8 71459,0.871459|H,0.233194,1.496231,1.496231|H,1.496231,0.233194,1.4962 31|H,1.496231,1.496231,0.233194|C,-0.871459,-0.871459,0.871459|H,-1.49 6231,-0.233194,1.496231|H,-1.496231,-1.496231,0.233194|H,-0.233194,-1. 496231,1.496231|C,0.871459,-0.871459,-0.871459|H,0.233194,-1.496231,-1 .496231|H,1.496231,-0.233194,-1.496231|H,1.496231,-1.496231,-0.233194| C,-0.871459,0.871459,-0.871459|H,-1.496231,1.496231,-0.233194|H,-0.233 194,1.496231,-1.496231|H,-1.496231,0.233194,-1.496231|N,0.,0.,0.||Vers ion=EM64W-G09RevD.01|State=1-A1|HF=-214.1812839|RMSD=7.788e-010|RMSF=6 .404e-005|ZeroPoint=0.1641791|Thermal=0.1708189|Dipole=0.,0.,0.|Dipole Deriv=0.1906977,0.1201412,0.1201412,0.1201412,0.1906977,0.1201412,0.12 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Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 16:05:44 2018.