Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7088. 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 17-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\am9017\Desktop\Mod 2nd year labs\am9017_N(CH3)4_FREQ3. chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87147 0.87147 0.87147 H 1.4963 1.4963 0.23301 H 0.23301 1.4963 1.4963 H 1.4963 0.23301 1.4963 C -0.87147 -0.87147 0.87147 H -1.4963 -0.23301 1.4963 H -1.4963 -1.4963 0.23301 H -0.23301 -1.4963 1.4963 C -0.87147 0.87147 -0.87147 H -0.23301 1.4963 -1.4963 H -1.4963 0.23301 -1.4963 H -1.4963 1.4963 -0.23301 C 0.87147 -0.87147 -0.87147 H 1.4963 -1.4963 -0.23301 H 0.23301 -1.4963 -1.4963 H 1.4963 -0.23301 -1.4963 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 0.871469 0.871469 0.871469 2 1 0 1.496301 1.496301 0.233011 3 1 0 0.233011 1.496301 1.496301 4 1 0 1.496301 0.233011 1.496301 5 6 0 -0.871469 -0.871469 0.871469 6 1 0 -1.496301 -0.233011 1.496301 7 1 0 -1.496301 -1.496301 0.233011 8 1 0 -0.233011 -1.496301 1.496301 9 6 0 -0.871469 0.871469 -0.871469 10 1 0 -0.233011 1.496301 -1.496301 11 1 0 -1.496301 0.233011 -1.496301 12 1 0 -1.496301 1.496301 -0.233011 13 6 0 0.871469 -0.871469 -0.871469 14 1 0 1.496301 -1.496301 -0.233011 15 1 0 0.233011 -1.496301 -1.496301 16 1 0 1.496301 -0.233011 -1.496301 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.090165 1.786562 0.000000 4 H 1.090165 1.786562 1.786562 0.000000 5 C 2.464887 3.408856 2.686378 2.686378 0.000000 6 H 2.686378 3.679958 2.445616 3.028670 1.090165 7 H 3.408856 4.232178 3.679958 3.679958 1.090165 8 H 2.686378 3.679958 3.028670 2.445616 1.090165 9 C 2.464887 2.686378 2.686378 3.408856 2.464887 10 H 2.686378 2.445616 3.028670 3.679958 3.408856 11 H 3.408856 3.679958 3.679958 4.232178 2.686378 12 H 2.686378 3.028670 2.445616 3.679958 2.686378 13 C 2.464887 2.686378 3.408856 2.686378 2.464887 14 H 2.686378 3.028670 3.679958 2.445616 2.686378 15 H 3.408856 3.679958 4.232178 3.679958 2.686378 16 H 2.686378 2.445616 3.679958 3.028670 3.408856 17 N 1.509429 2.128879 2.128879 2.128879 1.509429 6 7 8 9 10 6 H 0.000000 7 H 1.786562 0.000000 8 H 1.786562 1.786562 0.000000 9 C 2.686378 2.686378 3.408856 0.000000 10 H 3.679958 3.679958 4.232178 1.090165 0.000000 11 H 3.028670 2.445616 3.679958 1.090165 1.786562 12 H 2.445616 3.028670 3.679958 1.090165 1.786562 13 C 3.408856 2.686378 2.686378 2.464887 2.686378 14 H 3.679958 3.028670 2.445616 3.408856 3.679958 15 H 3.679958 2.445616 3.028670 2.686378 3.028670 16 H 4.232178 3.679958 3.679958 2.686378 2.445616 17 N 2.128879 2.128879 2.128879 1.509429 2.128879 11 12 13 14 15 11 H 0.000000 12 H 1.786562 0.000000 13 C 2.686378 3.408856 0.000000 14 H 3.679958 4.232178 1.090165 0.000000 15 H 2.445616 3.679958 1.090165 1.786562 0.000000 16 H 3.028670 3.679958 1.090165 1.786562 1.786562 17 N 2.128879 2.128879 1.509429 2.128879 2.128879 16 17 16 H 0.000000 17 N 2.128879 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 0.871469 0.871469 0.871469 2 1 0 1.496301 1.496301 0.233011 3 1 0 0.233011 1.496301 1.496301 4 1 0 1.496301 0.233011 1.496301 5 6 0 -0.871469 -0.871469 0.871469 6 1 0 -1.496301 -0.233011 1.496301 7 1 0 -1.496301 -1.496301 0.233011 8 1 0 -0.233011 -1.496301 1.496301 9 6 0 -0.871469 0.871469 -0.871469 10 1 0 -0.233011 1.496301 -1.496301 11 1 0 -1.496301 0.233011 -1.496301 12 1 0 -1.496301 1.496301 -0.233011 13 6 0 0.871469 -0.871469 -0.871469 14 1 0 1.496301 -1.496301 -0.233011 15 1 0 0.233011 -1.496301 -1.496301 16 1 0 1.496301 -0.233011 -1.496301 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174957 4.6174957 4.6174957 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 213.0912495831 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181326586 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=52708985. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.60D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.93D-04 4.56D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.14D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.77D-09 2.60D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.11D-11 1.06D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.43D-14 4.22D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64879 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19646 -0.92556 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69897 -0.62248 -0.62248 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13306 -0.06862 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02632 -0.02632 -0.02632 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29161 0.29161 0.29161 0.29674 Alpha virt. eigenvalues -- 0.29674 0.37127 0.44839 0.44839 0.44839 Alpha virt. eigenvalues -- 0.54821 0.54821 0.54821 0.62478 0.62478 Alpha virt. eigenvalues -- 0.62478 0.67852 0.67852 0.67852 0.67962 Alpha virt. eigenvalues -- 0.72995 0.73113 0.73113 0.73113 0.73824 Alpha virt. eigenvalues -- 0.73824 0.77916 0.77916 0.77916 1.03588 Alpha virt. eigenvalues -- 1.03588 1.27498 1.27498 1.27498 1.30287 Alpha virt. eigenvalues -- 1.30287 1.30287 1.58815 1.61881 1.61881 Alpha virt. eigenvalues -- 1.61881 1.63906 1.63906 1.69274 1.69274 Alpha virt. eigenvalues -- 1.69274 1.82224 1.82224 1.82224 1.83658 Alpha virt. eigenvalues -- 1.86851 1.86851 1.86851 1.90599 1.91317 Alpha virt. eigenvalues -- 1.91317 1.91317 1.92358 1.92358 2.10496 Alpha virt. eigenvalues -- 2.10496 2.10496 2.21825 2.21825 2.21825 Alpha virt. eigenvalues -- 2.40726 2.40726 2.44141 2.44141 2.44141 Alpha virt. eigenvalues -- 2.47229 2.47834 2.47834 2.47834 2.66407 Alpha virt. eigenvalues -- 2.66407 2.66407 2.71267 2.71267 2.75274 Alpha virt. eigenvalues -- 2.75274 2.75274 2.95985 3.03763 3.03763 Alpha virt. eigenvalues -- 3.03763 3.20522 3.20522 3.20522 3.23326 Alpha virt. eigenvalues -- 3.23326 3.23326 3.32447 3.32447 3.96312 Alpha virt. eigenvalues -- 4.31130 4.33171 4.33171 4.33171 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64879 -10.41436 -10.41436 -10.41436 -10.41434 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 4 2PY -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 5 2PZ -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00160 0.00002 0.00002 -0.00018 8 3PY 0.00004 0.00002 0.00002 0.00160 -0.00018 9 3PZ 0.00004 0.00002 0.00160 0.00002 -0.00018 10 4XX 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 11 4YY 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 12 4ZZ 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 13 4XY 0.00010 -0.00008 0.00003 -0.00008 0.00001 14 4XZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 15 4YZ 0.00010 0.00003 -0.00008 -0.00008 0.00001 16 2 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 17 2S -0.00004 0.00096 0.00196 0.00096 0.00108 18 3PX 0.00004 -0.00002 0.00002 0.00009 0.00004 19 3PY 0.00004 0.00009 0.00002 -0.00002 0.00004 20 3PZ 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 21 3 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 22 2S -0.00004 0.00196 0.00096 0.00096 0.00108 23 3PX 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 24 3PY 0.00004 0.00002 0.00009 -0.00002 0.00004 25 3PZ 0.00004 0.00002 -0.00002 0.00009 0.00004 26 4 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 27 2S -0.00004 0.00096 0.00096 0.00196 0.00108 28 3PX 0.00004 -0.00002 0.00009 0.00002 0.00004 29 3PY 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 30 3PZ 0.00004 0.00009 -0.00002 0.00002 0.00004 31 5 C 1S 0.00000 -0.49653 0.49653 -0.49653 0.49637 32 2S -0.00003 -0.02514 0.02514 -0.02514 0.02434 33 2PX 0.00016 -0.00037 0.00021 -0.00021 0.00021 34 2PY 0.00016 -0.00021 0.00021 -0.00037 0.00021 35 2PZ -0.00016 0.00021 -0.00037 0.00021 -0.00021 36 3S -0.00017 0.00866 -0.00866 0.00866 -0.00552 37 3PX -0.00004 0.00160 -0.00002 0.00002 0.00018 38 3PY -0.00004 0.00002 -0.00002 0.00160 0.00018 39 3PZ 0.00004 -0.00002 0.00160 -0.00002 -0.00018 40 4XX 0.00010 0.00445 -0.00436 0.00436 -0.00457 41 4YY 0.00010 0.00436 -0.00436 0.00445 -0.00457 42 4ZZ 0.00010 0.00436 -0.00445 0.00436 -0.00457 43 4XY 0.00010 0.00008 0.00003 0.00008 0.00001 44 4XZ -0.00010 -0.00008 0.00008 0.00003 -0.00001 45 4YZ -0.00010 0.00003 0.00008 -0.00008 -0.00001 46 6 H 1S -0.00002 0.00006 -0.00006 -0.00014 -0.00015 47 2S -0.00004 -0.00096 0.00096 -0.00196 0.00108 48 3PX -0.00004 -0.00002 -0.00009 0.00002 -0.00004 49 3PY -0.00002 -0.00008 0.00008 -0.00011 0.00003 50 3PZ 0.00004 -0.00009 -0.00002 -0.00002 0.00004 51 7 H 1S -0.00002 0.00006 0.00014 0.00006 -0.00015 52 2S -0.00004 -0.00096 0.00196 -0.00096 0.00108 53 3PX -0.00004 -0.00002 -0.00002 0.00009 -0.00004 54 3PY -0.00004 0.00009 -0.00002 -0.00002 -0.00004 55 3PZ 0.00002 0.00008 -0.00011 0.00008 -0.00003 56 8 H 1S -0.00002 -0.00014 -0.00006 0.00006 -0.00015 57 2S -0.00004 -0.00196 0.00096 -0.00096 0.00108 58 3PX -0.00002 -0.00011 0.00008 -0.00008 0.00003 59 3PY -0.00004 0.00002 -0.00009 -0.00002 -0.00004 60 3PZ 0.00004 -0.00002 -0.00002 -0.00009 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0.00000 -0.00004 -0.00004 -0.00004 122 2S 0.00014 0.00014 0.00087 0.00087 0.00087 123 2PX 0.00026 0.00026 0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00061 0.00061 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 107 108 109 110 106 14 H 1S 0.21393 107 2S 0.09195 0.10132 108 3PX 0.00000 0.00000 0.00026 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 -0.01262 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 -0.01262 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 0.21393 112 2S 0.09195 0.10132 113 3PX 0.00000 0.00000 0.00021 114 3PY 0.00000 0.00000 0.00000 0.00026 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 116 16 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 117 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 118 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09195 0.10132 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 0.53111 124 2PY 0.00000 0.00000 0.00000 0.53111 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53111 126 3S -0.03896 0.38780 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15967 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15967 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15967 130 4XX -0.00068 -0.00460 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00460 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00460 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64208 127 3PX 0.00000 0.18065 128 3PY 0.00000 0.00000 0.18065 129 3PZ 0.00000 0.00000 0.00000 0.18065 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 0.69483 3 2PX 0.69694 4 2PY 0.69694 5 2PZ 0.69694 6 3S 0.60778 7 3PX 0.27018 8 3PY 0.27018 9 3PZ 0.27018 10 4XX -0.01203 11 4YY -0.01203 12 4ZZ -0.01203 13 4XY 0.01189 14 4XZ 0.01189 15 4YZ 0.01189 16 2 H 1S 0.52576 17 2S 0.28073 18 3PX 0.00421 19 3PY 0.00421 20 3PZ 0.00345 21 3 H 1S 0.52576 22 2S 0.28073 23 3PX 0.00345 24 3PY 0.00421 25 3PZ 0.00421 26 4 H 1S 0.52576 27 2S 0.28073 28 3PX 0.00421 29 3PY 0.00345 30 3PZ 0.00421 31 5 C 1S 1.99207 32 2S 0.69483 33 2PX 0.69694 34 2PY 0.69694 35 2PZ 0.69694 36 3S 0.60778 37 3PX 0.27018 38 3PY 0.27018 39 3PZ 0.27018 40 4XX -0.01203 41 4YY -0.01203 42 4ZZ -0.01203 43 4XY 0.01189 44 4XZ 0.01189 45 4YZ 0.01189 46 6 H 1S 0.52576 47 2S 0.28073 48 3PX 0.00421 49 3PY 0.00345 50 3PZ 0.00421 51 7 H 1S 0.52576 52 2S 0.28073 53 3PX 0.00421 54 3PY 0.00421 55 3PZ 0.00345 56 8 H 1S 0.52576 57 2S 0.28073 58 3PX 0.00345 59 3PY 0.00421 60 3PZ 0.00421 61 9 C 1S 1.99207 62 2S 0.69483 63 2PX 0.69694 64 2PY 0.69694 65 2PZ 0.69694 66 3S 0.60778 67 3PX 0.27018 68 3PY 0.27018 69 3PZ 0.27018 70 4XX -0.01203 71 4YY -0.01203 72 4ZZ -0.01203 73 4XY 0.01189 74 4XZ 0.01189 75 4YZ 0.01189 76 10 H 1S 0.52576 77 2S 0.28073 78 3PX 0.00345 79 3PY 0.00421 80 3PZ 0.00421 81 11 H 1S 0.52576 82 2S 0.28073 83 3PX 0.00421 84 3PY 0.00345 85 3PZ 0.00421 86 12 H 1S 0.52576 87 2S 0.28073 88 3PX 0.00421 89 3PY 0.00421 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69483 93 2PX 0.69694 94 2PY 0.69694 95 2PZ 0.69694 96 3S 0.60778 97 3PX 0.27018 98 3PY 0.27018 99 3PZ 0.27018 100 4XX -0.01203 101 4YY -0.01203 102 4ZZ -0.01203 103 4XY 0.01189 104 4XZ 0.01189 105 4YZ 0.01189 106 14 H 1S 0.52576 107 2S 0.28073 108 3PX 0.00421 109 3PY 0.00421 110 3PZ 0.00345 111 15 H 1S 0.52576 112 2S 0.28073 113 3PX 0.00345 114 3PY 0.00421 115 3PZ 0.00421 116 16 H 1S 0.52576 117 2S 0.28073 118 3PX 0.00421 119 3PY 0.00345 120 3PZ 0.00421 121 17 N 1S 1.99176 122 2S 0.77960 123 2PX 0.82470 124 2PY 0.82470 125 2PZ 0.82470 126 3S 0.88667 127 3PX 0.41438 128 3PY 0.41438 129 3PZ 0.41438 130 4XX -0.00508 131 4YY -0.00508 132 4ZZ -0.00508 133 4XY 0.01243 134 4XZ 0.01243 135 4YZ 0.01243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928656 0.390120 0.390120 0.390120 -0.045900 -0.002990 2 H 0.390120 0.499872 -0.023034 -0.023034 0.003863 0.000011 3 H 0.390120 -0.023034 0.499872 -0.023034 -0.002990 0.003157 4 H 0.390120 -0.023034 -0.023034 0.499872 -0.002990 -0.000389 5 C -0.045900 0.003863 -0.002990 -0.002990 4.928656 0.390120 6 H -0.002990 0.000011 0.003157 -0.000389 0.390120 0.499872 7 H 0.003863 -0.000192 0.000011 0.000011 0.390120 -0.023034 8 H -0.002990 0.000011 -0.000389 0.003157 0.390120 -0.023034 9 C -0.045900 -0.002990 -0.002990 0.003863 -0.045900 -0.002990 10 H -0.002990 0.003157 -0.000389 0.000011 0.003863 0.000011 11 H 0.003863 0.000011 0.000011 -0.000192 -0.002990 -0.000389 12 H -0.002990 -0.000389 0.003157 0.000011 -0.002990 0.003157 13 C -0.045900 -0.002990 0.003863 -0.002990 -0.045900 0.003863 14 H -0.002990 -0.000389 0.000011 0.003157 -0.002990 0.000011 15 H 0.003863 0.000011 -0.000192 0.000011 -0.002990 0.000011 16 H -0.002990 0.003157 0.000011 -0.000389 0.003863 -0.000192 17 N 0.240653 -0.028839 -0.028839 -0.028839 0.240653 -0.028839 7 8 9 10 11 12 1 C 0.003863 -0.002990 -0.045900 -0.002990 0.003863 -0.002990 2 H -0.000192 0.000011 -0.002990 0.003157 0.000011 -0.000389 3 H 0.000011 -0.000389 -0.002990 -0.000389 0.000011 0.003157 4 H 0.000011 0.003157 0.003863 0.000011 -0.000192 0.000011 5 C 0.390120 0.390120 -0.045900 0.003863 -0.002990 -0.002990 6 H -0.023034 -0.023034 -0.002990 0.000011 -0.000389 0.003157 7 H 0.499872 -0.023034 -0.002990 0.000011 0.003157 -0.000389 8 H -0.023034 0.499872 0.003863 -0.000192 0.000011 0.000011 9 C -0.002990 0.003863 4.928656 0.390120 0.390120 0.390120 10 H 0.000011 -0.000192 0.390120 0.499872 -0.023034 -0.023034 11 H 0.003157 0.000011 0.390120 -0.023034 0.499872 -0.023034 12 H -0.000389 0.000011 0.390120 -0.023034 -0.023034 0.499872 13 C -0.002990 -0.002990 -0.045900 -0.002990 -0.002990 0.003863 14 H -0.000389 0.003157 0.003863 0.000011 0.000011 -0.000192 15 H 0.003157 -0.000389 -0.002990 -0.000389 0.003157 0.000011 16 H 0.000011 0.000011 -0.002990 0.003157 -0.000389 0.000011 17 N -0.028839 -0.028839 0.240653 -0.028839 -0.028839 -0.028839 13 14 15 16 17 1 C -0.045900 -0.002990 0.003863 -0.002990 0.240653 2 H -0.002990 -0.000389 0.000011 0.003157 -0.028839 3 H 0.003863 0.000011 -0.000192 0.000011 -0.028839 4 H -0.002990 0.003157 0.000011 -0.000389 -0.028839 5 C -0.045900 -0.002990 -0.002990 0.003863 0.240653 6 H 0.003863 0.000011 0.000011 -0.000192 -0.028839 7 H -0.002990 -0.000389 0.003157 0.000011 -0.028839 8 H -0.002990 0.003157 -0.000389 0.000011 -0.028839 9 C -0.045900 0.003863 -0.002990 -0.002990 0.240653 10 H -0.002990 0.000011 -0.000389 0.003157 -0.028839 11 H -0.002990 0.000011 0.003157 -0.000389 -0.028839 12 H 0.003863 -0.000192 0.000011 0.000011 -0.028839 13 C 4.928656 0.390120 0.390120 0.390120 0.240653 14 H 0.390120 0.499872 -0.023034 -0.023034 -0.028839 15 H 0.390120 -0.023034 0.499872 -0.023034 -0.028839 16 H 0.390120 -0.023034 -0.023034 0.499872 -0.028839 17 N 0.240653 -0.028839 -0.028839 -0.028839 6.780779 Mulliken charges: 1 1 C -0.195616 2 H 0.181649 3 H 0.181649 4 H 0.181649 5 C -0.195616 6 H 0.181649 7 H 0.181649 8 H 0.181649 9 C -0.195616 10 H 0.181649 11 H 0.181649 12 H 0.181649 13 C -0.195616 14 H 0.181649 15 H 0.181649 16 H 0.181649 17 N -0.397319 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349330 5 C 0.349330 9 C 0.349330 13 C 0.349330 17 N -0.397319 APT charges: 1 1 C 0.190540 2 H 0.049956 3 H 0.049956 4 H 0.049956 5 C 0.190540 6 H 0.049956 7 H 0.049956 8 H 0.049956 9 C 0.190540 10 H 0.049956 11 H 0.049956 12 H 0.049956 13 C 0.190540 14 H 0.049956 15 H 0.049956 16 H 0.049956 17 N -0.361632 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340408 5 C 0.340408 9 C 0.340408 13 C 0.340408 17 N -0.361632 Electronic spatial extent (au): = 447.1129 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= -25.8378 YY= -25.8378 ZZ= -25.8378 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= 0.9847 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0895 YYYY= -181.0895 ZZZZ= -181.0895 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9823 XXZZ= -53.9823 YYZZ= -53.9823 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130912495831D+02 E-N=-9.116426521262D+02 KE= 2.120117448658D+02 Symmetry A KE= 8.621753635145D+01 Symmetry B1 KE= 4.193140283813D+01 Symmetry B2 KE= 4.193140283813D+01 Symmetry B3 KE= 4.193140283813D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648793 21.960533 2 (T2)--O -10.414360 15.884880 3 (T2)--O -10.414360 15.884880 4 (T2)--O -10.414360 15.884880 5 (A1)--O -10.414341 15.880949 6 (A1)--O -1.196457 1.779399 7 (T2)--O -0.925562 1.425073 8 (T2)--O -0.925562 1.425073 9 (T2)--O -0.925562 1.425073 10 (A1)--O -0.807457 1.477520 11 (T2)--O -0.698967 1.209730 12 (T2)--O -0.698967 1.209730 13 (T2)--O -0.698967 1.209730 14 (E)--O -0.622480 1.005184 15 (E)--O -0.622480 1.005184 16 (T1)--O -0.580350 1.123518 17 (T1)--O -0.580350 1.123518 18 (T1)--O -0.580350 1.123518 19 (T2)--O -0.579342 1.322500 20 (T2)--O -0.579342 1.322500 21 (T2)--O -0.579342 1.322500 22 (A1)--V -0.133064 1.097724 23 (A1)--V -0.068622 1.893858 24 (T2)--V -0.066625 1.236934 25 (T2)--V -0.066625 1.236934 26 (T2)--V -0.066625 1.236934 27 (T2)--V -0.026319 1.422968 28 (T2)--V -0.026319 1.422968 29 (T2)--V -0.026319 1.422968 30 (E)--V -0.011622 0.925513 31 (E)--V -0.011622 0.925513 32 (T2)--V -0.004278 1.250658 33 (T2)--V -0.004278 1.250658 34 (T2)--V -0.004278 1.250658 35 (T1)--V 0.038875 1.082427 36 (T1)--V 0.038875 1.082427 37 (T1)--V 0.038875 1.082427 38 (T2)--V 0.291609 1.860726 39 (T2)--V 0.291609 1.860726 40 (T2)--V 0.291609 1.860726 41 (E)--V 0.296743 1.612303 42 (E)--V 0.296743 1.612303 43 (A1)--V 0.371271 2.562289 44 (T2)--V 0.448387 1.799483 45 (T2)--V 0.448387 1.799483 46 (T2)--V 0.448387 1.799483 47 (T2)--V 0.548215 2.690485 48 (T2)--V 0.548215 2.690485 49 (T2)--V 0.548215 2.690485 50 (T1)--V 0.624778 2.184429 51 (T1)--V 0.624778 2.184429 52 (T1)--V 0.624778 2.184429 53 (T1)--V 0.678523 2.039085 54 (T1)--V 0.678523 2.039085 55 (T1)--V 0.678523 2.039085 56 (A1)--V 0.679619 2.464777 57 (A1)--V 0.729953 2.008891 58 (T2)--V 0.731133 2.542651 59 (T2)--V 0.731133 2.542651 60 (T2)--V 0.731133 2.542651 61 (E)--V 0.738239 2.409647 62 (E)--V 0.738239 2.409647 63 (T2)--V 0.779159 2.514993 64 (T2)--V 0.779159 2.514993 65 (T2)--V 0.779159 2.514993 66 (E)--V 1.035884 2.366836 67 (E)--V 1.035884 2.366836 68 (T2)--V 1.274978 2.475895 69 (T2)--V 1.274978 2.475895 70 (T2)--V 1.274978 2.475895 71 (T1)--V 1.302872 2.559951 72 (T1)--V 1.302872 2.559951 73 (T1)--V 1.302872 2.559951 74 (A1)--V 1.588147 3.270481 75 (T2)--V 1.618809 3.118459 76 (T2)--V 1.618809 3.118459 77 (T2)--V 1.618809 3.118459 78 (E)--V 1.639059 2.948537 79 (E)--V 1.639059 2.948537 80 (T2)--V 1.692741 3.372507 81 (T2)--V 1.692741 3.372507 82 (T2)--V 1.692741 3.372507 83 (T1)--V 1.822235 2.892498 84 (T1)--V 1.822235 2.892498 85 (T1)--V 1.822235 2.892498 86 (A2)--V 1.836579 2.834244 87 (T2)--V 1.868507 3.234741 88 (T2)--V 1.868507 3.234741 89 (T2)--V 1.868507 3.234741 90 (A1)--V 1.905989 3.698831 91 (T1)--V 1.913166 3.202430 92 (T1)--V 1.913166 3.202430 93 (T1)--V 1.913166 3.202430 94 (E)--V 1.923582 3.138770 95 (E)--V 1.923582 3.138770 96 (T2)--V 2.104959 3.465556 97 (T2)--V 2.104959 3.465556 98 (T2)--V 2.104959 3.465556 99 (T1)--V 2.218253 3.347409 100 (T1)--V 2.218253 3.347409 101 (T1)--V 2.218253 3.347409 102 (E)--V 2.407257 3.679703 103 (E)--V 2.407257 3.679703 104 (T2)--V 2.441409 3.627635 105 (T2)--V 2.441409 3.627635 106 (T2)--V 2.441409 3.627635 107 (A1)--V 2.472290 3.568607 108 (T2)--V 2.478337 3.769362 109 (T2)--V 2.478337 3.769362 110 (T2)--V 2.478337 3.769362 111 (T1)--V 2.664068 3.788438 112 (T1)--V 2.664068 3.788438 113 (T1)--V 2.664068 3.788438 114 (E)--V 2.712669 4.020626 115 (E)--V 2.712669 4.020626 116 (T2)--V 2.752743 4.201755 117 (T2)--V 2.752743 4.201755 118 (T2)--V 2.752743 4.201755 119 (A1)--V 2.959850 4.909475 120 (T2)--V 3.037625 4.951418 121 (T2)--V 3.037625 4.951418 122 (T2)--V 3.037625 4.951418 123 (T1)--V 3.205222 5.056642 124 (T1)--V 3.205222 5.056642 125 (T1)--V 3.205222 5.056642 126 (T2)--V 3.233260 5.099079 127 (T2)--V 3.233260 5.099079 128 (T2)--V 3.233260 5.099079 129 (E)--V 3.324465 5.147143 130 (E)--V 3.324465 5.147143 131 (A1)--V 3.963116 10.541165 132 (A1)--V 4.311297 10.095573 133 (T2)--V 4.331711 10.115446 134 (T2)--V 4.331711 10.115446 135 (T2)--V 4.331711 10.115446 Total kinetic energy from orbitals= 2.120117448658D+02 Exact polarizability: 47.615 0.000 47.615 0.000 0.000 47.615 Approx polarizability: 63.540 0.000 63.540 0.000 0.000 63.540 ******************************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: Title Card Required Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29166 2 C 1 S Val( 2S) 1.11518 -0.47638 3 C 1 S Ryd( 3S) 0.00132 1.10834 4 C 1 S Ryd( 4S) 0.00001 4.13167 5 C 1 px Val( 2p) 1.11810 -0.28837 6 C 1 px Ryd( 3p) 0.00313 0.48238 7 C 1 py Val( 2p) 1.11810 -0.28837 8 C 1 py Ryd( 3p) 0.00313 0.48238 9 C 1 pz Val( 2p) 1.11810 -0.28837 10 C 1 pz Ryd( 3p) 0.00313 0.48238 11 C 1 dxy Ryd( 3d) 0.00114 2.26506 12 C 1 dxz Ryd( 3d) 0.00114 2.26506 13 C 1 dyz Ryd( 3d) 0.00114 2.26506 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85424 15 C 1 dz2 Ryd( 3d) 0.00017 1.85424 16 H 2 S Val( 1S) 0.72993 -0.09192 17 H 2 S Ryd( 2S) 0.00050 0.47456 18 H 2 px Ryd( 2p) 0.00019 2.37456 19 H 2 py Ryd( 2p) 0.00019 2.37456 20 H 2 pz Ryd( 2p) 0.00012 2.35341 21 H 3 S Val( 1S) 0.72993 -0.09192 22 H 3 S Ryd( 2S) 0.00050 0.47456 23 H 3 px Ryd( 2p) 0.00012 2.35341 24 H 3 py Ryd( 2p) 0.00019 2.37456 25 H 3 pz Ryd( 2p) 0.00019 2.37456 26 H 4 S Val( 1S) 0.72993 -0.09192 27 H 4 S Ryd( 2S) 0.00050 0.47456 28 H 4 px Ryd( 2p) 0.00019 2.37456 29 H 4 py Ryd( 2p) 0.00012 2.35341 30 H 4 pz Ryd( 2p) 0.00019 2.37456 31 C 5 S Cor( 1S) 1.99947 -10.29166 32 C 5 S Val( 2S) 1.11518 -0.47638 33 C 5 S Ryd( 3S) 0.00132 1.10834 34 C 5 S Ryd( 4S) 0.00001 4.13167 35 C 5 px Val( 2p) 1.11810 -0.28837 36 C 5 px Ryd( 3p) 0.00313 0.48238 37 C 5 py Val( 2p) 1.11810 -0.28837 38 C 5 py Ryd( 3p) 0.00313 0.48238 39 C 5 pz Val( 2p) 1.11810 -0.28837 40 C 5 pz Ryd( 3p) 0.00313 0.48238 41 C 5 dxy Ryd( 3d) 0.00114 2.26506 42 C 5 dxz Ryd( 3d) 0.00114 2.26506 43 C 5 dyz Ryd( 3d) 0.00114 2.26506 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85424 45 C 5 dz2 Ryd( 3d) 0.00017 1.85424 46 H 6 S Val( 1S) 0.72993 -0.09192 47 H 6 S Ryd( 2S) 0.00050 0.47456 48 H 6 px Ryd( 2p) 0.00019 2.37456 49 H 6 py Ryd( 2p) 0.00012 2.35341 50 H 6 pz Ryd( 2p) 0.00019 2.37456 51 H 7 S Val( 1S) 0.72993 -0.09192 52 H 7 S Ryd( 2S) 0.00050 0.47456 53 H 7 px Ryd( 2p) 0.00019 2.37456 54 H 7 py Ryd( 2p) 0.00019 2.37456 55 H 7 pz Ryd( 2p) 0.00012 2.35341 56 H 8 S Val( 1S) 0.72993 -0.09192 57 H 8 S Ryd( 2S) 0.00050 0.47456 58 H 8 px Ryd( 2p) 0.00012 2.35341 59 H 8 py Ryd( 2p) 0.00019 2.37456 60 H 8 pz Ryd( 2p) 0.00019 2.37456 61 C 9 S Cor( 1S) 1.99947 -10.29166 62 C 9 S Val( 2S) 1.11518 -0.47638 63 C 9 S Ryd( 3S) 0.00132 1.10834 64 C 9 S Ryd( 4S) 0.00001 4.13167 65 C 9 px Val( 2p) 1.11810 -0.28837 66 C 9 px Ryd( 3p) 0.00313 0.48238 67 C 9 py Val( 2p) 1.11810 -0.28837 68 C 9 py Ryd( 3p) 0.00313 0.48238 69 C 9 pz Val( 2p) 1.11810 -0.28837 70 C 9 pz Ryd( 3p) 0.00313 0.48238 71 C 9 dxy Ryd( 3d) 0.00114 2.26506 72 C 9 dxz Ryd( 3d) 0.00114 2.26506 73 C 9 dyz Ryd( 3d) 0.00114 2.26506 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85424 75 C 9 dz2 Ryd( 3d) 0.00017 1.85424 76 H 10 S Val( 1S) 0.72993 -0.09192 77 H 10 S Ryd( 2S) 0.00050 0.47456 78 H 10 px Ryd( 2p) 0.00012 2.35341 79 H 10 py Ryd( 2p) 0.00019 2.37456 80 H 10 pz Ryd( 2p) 0.00019 2.37456 81 H 11 S Val( 1S) 0.72993 -0.09192 82 H 11 S Ryd( 2S) 0.00050 0.47456 83 H 11 px Ryd( 2p) 0.00019 2.37456 84 H 11 py Ryd( 2p) 0.00012 2.35341 85 H 11 pz Ryd( 2p) 0.00019 2.37456 86 H 12 S Val( 1S) 0.72993 -0.09192 87 H 12 S Ryd( 2S) 0.00050 0.47456 88 H 12 px Ryd( 2p) 0.00019 2.37456 89 H 12 py Ryd( 2p) 0.00019 2.37456 90 H 12 pz Ryd( 2p) 0.00012 2.35341 91 C 13 S Cor( 1S) 1.99947 -10.29166 92 C 13 S Val( 2S) 1.11518 -0.47638 93 C 13 S Ryd( 3S) 0.00132 1.10834 94 C 13 S Ryd( 4S) 0.00001 4.13167 95 C 13 px Val( 2p) 1.11810 -0.28837 96 C 13 px Ryd( 3p) 0.00313 0.48238 97 C 13 py Val( 2p) 1.11810 -0.28837 98 C 13 py Ryd( 3p) 0.00313 0.48238 99 C 13 pz Val( 2p) 1.11810 -0.28837 100 C 13 pz Ryd( 3p) 0.00313 0.48238 101 C 13 dxy Ryd( 3d) 0.00114 2.26506 102 C 13 dxz Ryd( 3d) 0.00114 2.26506 103 C 13 dyz Ryd( 3d) 0.00114 2.26506 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85424 105 C 13 dz2 Ryd( 3d) 0.00017 1.85424 106 H 14 S Val( 1S) 0.72993 -0.09192 107 H 14 S Ryd( 2S) 0.00050 0.47456 108 H 14 px Ryd( 2p) 0.00019 2.37456 109 H 14 py Ryd( 2p) 0.00019 2.37456 110 H 14 pz Ryd( 2p) 0.00012 2.35341 111 H 15 S Val( 1S) 0.72993 -0.09192 112 H 15 S Ryd( 2S) 0.00050 0.47456 113 H 15 px Ryd( 2p) 0.00012 2.35341 114 H 15 py Ryd( 2p) 0.00019 2.37456 115 H 15 pz Ryd( 2p) 0.00019 2.37456 116 H 16 S Val( 1S) 0.72993 -0.09192 117 H 16 S Ryd( 2S) 0.00050 0.47456 118 H 16 px Ryd( 2p) 0.00019 2.37456 119 H 16 py Ryd( 2p) 0.00012 2.35341 120 H 16 pz Ryd( 2p) 0.00019 2.37456 121 N 17 S Cor( 1S) 1.99950 -14.47973 122 N 17 S Val( 2S) 1.25378 -0.81910 123 N 17 S Ryd( 3S) 0.00062 1.57251 124 N 17 S Ryd( 4S) 0.00000 3.84437 125 N 17 px Val( 2p) 1.34532 -0.49710 126 N 17 px Ryd( 3p) 0.00024 0.77509 127 N 17 py Val( 2p) 1.34532 -0.49710 128 N 17 py Ryd( 3p) 0.00024 0.77509 129 N 17 pz Val( 2p) 1.34532 -0.49710 130 N 17 pz Ryd( 3p) 0.00024 0.77509 131 N 17 dxy Ryd( 3d) 0.00106 2.14133 132 N 17 dxz Ryd( 3d) 0.00106 2.14133 133 N 17 dyz Ryd( 3d) 0.00106 2.14133 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71277 135 N 17 dz2 Ryd( 3d) 0.00070 1.71277 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48342 1.99947 4.46946 0.01449 6.48342 H 2 0.26907 0.00000 0.72993 0.00100 0.73093 H 3 0.26907 0.00000 0.72993 0.00100 0.73093 H 4 0.26907 0.00000 0.72993 0.00100 0.73093 C 5 -0.48342 1.99947 4.46946 0.01449 6.48342 H 6 0.26907 0.00000 0.72993 0.00100 0.73093 H 7 0.26907 0.00000 0.72993 0.00100 0.73093 H 8 0.26907 0.00000 0.72993 0.00100 0.73093 C 9 -0.48342 1.99947 4.46946 0.01449 6.48342 H 10 0.26907 0.00000 0.72993 0.00100 0.73093 H 11 0.26907 0.00000 0.72993 0.00100 0.73093 H 12 0.26907 0.00000 0.72993 0.00100 0.73093 C 13 -0.48342 1.99947 4.46946 0.01449 6.48342 H 14 0.26907 0.00000 0.72993 0.00100 0.73093 H 15 0.26907 0.00000 0.72993 0.00100 0.73093 H 16 0.26907 0.00000 0.72993 0.00100 0.73093 N 17 -0.29516 1.99950 5.28975 0.00591 7.29516 ======================================================================= * Total * 1.00000 9.99736 31.92673 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92673 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82962 0.17038 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83228 ( 99.476% of 32) ================== ============================ Total Lewis 41.82962 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12717 ( 0.303% of 42) Rydberg non-Lewis 0.04320 ( 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 0.4843 0.0069 0.4843 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 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 -0.5152 0.0246 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -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 0.4843 0.0069 -0.5152 0.0246 0.4843 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 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%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 -0.5152 0.0246 -0.4843 -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 0.4843 0.0069 0.4843 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4843 0.0069 -0.4843 -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%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4843 0.0069 -0.4843 -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 0.4843 0.0069 0.5152 -0.0246 0.4843 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 0.4843 0.0069 -0.4843 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 12. (1.98452) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)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%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 -0.4843 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4843 0.0069 0.4843 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 0.4843 0.0069 0.5152 -0.0246 -0.4843 -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%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1957 -0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1957 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.23( 4.30%)d48.53( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0294 -0.0202 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 -0.0202 0.0294 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 -0.0202 0.0294 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1957 0.0030 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1957 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.23( 4.30%)d48.53( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0202 0.0294 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 -0.0202 59. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 -0.0294 0.0294 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1957 -0.0030 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1957 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.23( 4.30%)d48.53( 93.77%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 0.0294 -0.0294 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0202 -0.0294 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 0.0202 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1957 0.0030 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1957 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.23( 4.30%)d48.53( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -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( 5.66%)d16.68( 94.34%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9713 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.66%)d16.68( 94.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2370 0.9713 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.66%)d16.68( 94.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2370 0.0000 0.0000 0.0000 0.9713 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.39%)d 0.06( 5.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9715 0.2369 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.39%)d 0.06( 5.61%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2369 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.39%)d 0.06( 5.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9715 0.0000 0.0000 0.0000 0.2369 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 -0.4843 -0.0069 -0.4843 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 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 0.5152 -0.0246 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 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 -0.4843 -0.0069 0.5152 -0.0246 -0.4843 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 123. (0.01804) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* 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 -0.4843 -0.0069 0.5152 -0.0246 0.4843 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 -0.4843 -0.0069 -0.4843 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.01804) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.77%)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 0.0246 -0.4843 -0.0069 0.4843 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 -0.4843 -0.0069 -0.5152 0.0246 -0.4843 -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 -0.4843 -0.0069 0.4843 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 131. (0.01804) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)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 -0.4843 -0.0069 0.4843 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 133. (0.00459) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -0.4843 -0.0069 -0.4843 -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 -0.4843 -0.0069 -0.5152 0.0246 0.4843 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. (0.01804) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* 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 /127. BD*( 1) C 5 - 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 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.94 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.98 1.60 0.035 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.98 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.94 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.98 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.98 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.94 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.040 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 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71142 127(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71142 135(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71142 131(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90688 45(v),125(v),129(v),133(v) 88(v),66(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71142 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71142 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71142 131(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90688 23(v),120(v),128(v),134(v) 66(v),88(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71142 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71142 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71142 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90688 89(v),122(v),126(v),132(v) 44(v),22(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71142 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71142 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71142 127(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90688 67(v),121(v),124(v),130(v) 22(v),44(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29152 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29152 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29152 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29152 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47987 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 0.91442 25. RY*( 4) C 1 0.00027 0.83213 26. RY*( 5) C 1 0.00001 2.16126 27. RY*( 6) C 1 0.00001 2.16116 28. RY*( 7) C 1 0.00001 2.15989 29. RY*( 8) C 1 0.00001 1.83153 30. RY*( 9) C 1 0.00001 1.83152 31. RY*( 10) C 1 0.00000 3.88489 32. RY*( 1) H 2 0.00050 0.46985 33. RY*( 2) H 2 0.00006 2.17029 34. RY*( 3) H 2 0.00005 2.15982 35. RY*( 4) H 2 0.00000 2.77209 36. RY*( 1) H 3 0.00050 0.46985 37. RY*( 2) H 3 0.00006 2.17029 38. RY*( 3) H 3 0.00005 2.15982 39. RY*( 4) H 3 0.00000 2.77209 40. RY*( 1) H 4 0.00050 0.46985 41. RY*( 2) H 4 0.00006 2.17029 42. RY*( 3) H 4 0.00005 2.15982 43. RY*( 4) H 4 0.00000 2.77209 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 0.91442 47. RY*( 4) C 5 0.00027 0.83213 48. RY*( 5) C 5 0.00001 2.16126 49. RY*( 6) C 5 0.00001 2.16116 50. RY*( 7) C 5 0.00001 2.15989 51. RY*( 8) C 5 0.00001 1.83153 52. RY*( 9) C 5 0.00001 1.83152 53. RY*( 10) C 5 0.00000 3.88489 54. RY*( 1) H 6 0.00050 0.46985 55. RY*( 2) H 6 0.00006 2.17029 56. RY*( 3) H 6 0.00005 2.15982 57. RY*( 4) H 6 0.00000 2.77209 58. RY*( 1) H 7 0.00050 0.46985 59. RY*( 2) H 7 0.00006 2.17029 60. RY*( 3) H 7 0.00005 2.15982 61. RY*( 4) H 7 0.00000 2.77209 62. RY*( 1) H 8 0.00050 0.46985 63. RY*( 2) H 8 0.00006 2.17029 64. RY*( 3) H 8 0.00005 2.15982 65. RY*( 4) H 8 0.00000 2.77209 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 0.91442 69. RY*( 4) C 9 0.00027 0.83213 70. RY*( 5) C 9 0.00001 2.16126 71. RY*( 6) C 9 0.00001 2.16116 72. RY*( 7) C 9 0.00001 2.15989 73. RY*( 8) C 9 0.00001 1.83153 74. RY*( 9) C 9 0.00001 1.83152 75. RY*( 10) C 9 0.00000 3.88489 76. RY*( 1) H 10 0.00050 0.46985 77. RY*( 2) H 10 0.00006 2.17029 78. RY*( 3) H 10 0.00005 2.15982 79. RY*( 4) H 10 0.00000 2.77209 80. RY*( 1) H 11 0.00050 0.46985 81. RY*( 2) H 11 0.00006 2.17029 82. RY*( 3) H 11 0.00005 2.15982 83. RY*( 4) H 11 0.00000 2.77209 84. RY*( 1) H 12 0.00050 0.46985 85. RY*( 2) H 12 0.00006 2.17029 86. RY*( 3) H 12 0.00005 2.15982 87. RY*( 4) H 12 0.00000 2.77209 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 0.91442 91. RY*( 4) C 13 0.00027 0.83213 92. RY*( 5) C 13 0.00001 2.16126 93. RY*( 6) C 13 0.00001 2.16116 94. RY*( 7) C 13 0.00001 2.15989 95. RY*( 8) C 13 0.00001 1.83153 96. RY*( 9) C 13 0.00001 1.83152 97. RY*( 10) C 13 0.00000 3.88489 98. RY*( 1) H 14 0.00050 0.46985 99. RY*( 2) H 14 0.00006 2.17029 100. RY*( 3) H 14 0.00005 2.15982 101. RY*( 4) H 14 0.00000 2.77209 102. RY*( 1) H 15 0.00050 0.46985 103. RY*( 2) H 15 0.00006 2.17029 104. RY*( 3) H 15 0.00005 2.15982 105. RY*( 4) H 15 0.00000 2.77209 106. RY*( 1) H 16 0.00050 0.46985 107. RY*( 2) H 16 0.00006 2.17029 108. RY*( 3) H 16 0.00005 2.15982 109. RY*( 4) H 16 0.00000 2.77209 110. RY*( 1) N 17 0.00070 1.71277 111. RY*( 2) N 17 0.00070 1.71277 112. RY*( 3) N 17 0.00062 1.57221 113. RY*( 4) N 17 0.00058 2.12510 114. RY*( 5) N 17 0.00058 2.12510 115. RY*( 6) N 17 0.00058 2.12510 116. RY*( 7) N 17 0.00022 0.78905 117. RY*( 8) N 17 0.00022 0.78905 118. RY*( 9) N 17 0.00022 0.78905 119. RY*( 10) N 17 0.00000 3.84438 120. BD*( 1) C 1 - H 2 0.00459 0.27782 121. BD*( 1) C 1 - H 3 0.00459 0.27782 122. BD*( 1) C 1 - H 4 0.00459 0.27782 123. BD*( 1) C 1 - N 17 0.01804 0.06155 124. BD*( 1) C 5 - H 6 0.00459 0.27782 125. BD*( 1) C 5 - H 7 0.00459 0.27782 126. BD*( 1) C 5 - H 8 0.00459 0.27782 127. BD*( 1) C 5 - N 17 0.01804 0.06155 128. BD*( 1) C 9 - H 10 0.00459 0.27782 129. BD*( 1) C 9 - H 11 0.00459 0.27782 130. BD*( 1) C 9 - H 12 0.00459 0.27782 131. BD*( 1) C 9 - N 17 0.01804 0.06155 132. BD*( 1) C 13 - H 14 0.00459 0.27782 133. BD*( 1) C 13 - H 15 0.00459 0.27782 134. BD*( 1) C 13 - H 16 0.00459 0.27782 135. BD*( 1) C 13 - N 17 0.01804 0.06155 ------------------------------- Total Lewis 41.82962 ( 99.5943%) Valence non-Lewis 0.12717 ( 0.3028%) Rydberg non-Lewis 0.04320 ( 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 --- -0.0012 -0.0011 -0.0007 34.5465 34.5465 34.5465 Low frequencies --- 216.8630 316.1656 316.1656 Diagonal vibrational polarizability: 1.3864988 1.3864988 1.3864988 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 216.8630 316.0901 316.0901 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0279 0.0608 0.0608 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 0.02 0.02 0.00 -0.01 2 1 -0.20 0.20 0.00 0.14 -0.15 0.04 0.26 -0.26 -0.02 3 1 0.00 -0.20 0.20 -0.01 0.12 -0.12 0.03 0.25 -0.26 4 1 0.20 0.00 -0.20 -0.15 -0.03 0.16 -0.23 -0.01 0.23 5 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.02 0.00 0.01 6 1 -0.20 0.00 -0.20 -0.15 -0.03 -0.16 -0.23 -0.01 -0.23 7 1 0.20 -0.20 0.00 0.14 -0.15 -0.04 0.26 -0.26 0.02 8 1 0.00 0.20 0.20 -0.01 0.12 0.12 0.03 0.25 0.26 9 6 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 0.00 0.02 10 1 0.00 -0.20 -0.20 0.01 -0.23 -0.23 -0.03 0.15 0.16 11 1 -0.20 0.00 0.20 -0.25 0.03 0.26 0.12 0.01 -0.12 12 1 0.20 0.20 0.00 0.26 0.27 0.02 -0.15 -0.14 0.04 13 6 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 0.00 -0.02 14 1 -0.20 -0.20 0.00 0.26 0.26 -0.02 -0.15 -0.14 -0.04 15 1 0.00 0.20 -0.20 0.01 -0.23 0.23 -0.03 0.15 -0.16 16 1 0.20 0.00 0.20 -0.25 0.03 -0.26 0.12 0.01 0.12 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 -- 316.0901 363.4099 363.4099 Red. masses -- 1.0333 2.3578 2.3578 Frc consts -- 0.0608 0.1835 0.1835 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.12 0.12 0.00 -0.07 -0.07 0.14 2 1 0.18 -0.18 0.00 -0.17 0.17 0.00 0.01 0.01 0.30 3 1 -0.03 0.22 -0.21 -0.26 0.08 -0.09 -0.15 -0.15 0.14 4 1 -0.22 0.03 0.21 -0.08 0.26 0.09 -0.15 -0.15 0.14 5 6 0.02 -0.02 0.00 0.12 -0.12 0.00 0.07 0.07 0.14 6 1 0.22 -0.03 0.21 0.08 -0.26 0.09 0.15 0.15 0.14 7 1 -0.18 0.18 0.00 0.17 -0.17 0.00 -0.01 -0.01 0.30 8 1 0.03 -0.22 -0.21 0.26 -0.08 -0.09 0.15 0.15 0.14 9 6 -0.02 -0.02 0.00 0.12 0.12 0.00 0.07 -0.07 -0.14 10 1 -0.03 -0.21 -0.21 0.26 0.08 0.09 0.15 -0.15 -0.14 11 1 -0.21 -0.03 0.21 0.08 0.26 -0.09 0.15 -0.15 -0.14 12 1 0.18 0.18 0.00 0.17 0.17 0.00 -0.01 0.01 -0.30 13 6 0.02 0.02 0.00 -0.12 -0.12 0.00 -0.07 0.07 -0.14 14 1 -0.18 -0.18 0.00 -0.17 -0.17 0.00 0.01 -0.01 -0.30 15 1 0.03 0.22 -0.21 -0.26 -0.08 0.09 -0.15 0.15 -0.14 16 1 0.22 0.03 0.21 -0.08 -0.26 -0.09 -0.15 0.15 -0.14 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 457.6709 457.6709 457.6709 Red. masses -- 2.3732 2.3732 2.3732 Frc consts -- 0.2929 0.2929 0.2929 IR Inten -- 0.2630 0.2630 0.2630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 -0.15 0.09 -0.09 0.00 -0.11 -0.11 0.02 2 1 -0.13 -0.13 -0.28 0.17 -0.17 0.00 -0.01 0.00 0.23 3 1 0.00 0.01 -0.16 0.30 -0.03 0.14 -0.20 -0.21 0.03 4 1 0.01 0.02 -0.15 0.02 -0.30 -0.15 -0.21 -0.20 0.03 5 6 -0.06 -0.06 0.16 0.09 -0.09 0.00 0.11 0.11 0.02 6 1 0.02 0.03 0.15 0.03 -0.30 0.15 0.21 0.20 0.02 7 1 -0.13 -0.13 0.29 0.17 -0.17 0.01 0.01 0.01 0.21 8 1 0.02 0.02 0.16 0.30 -0.02 -0.14 0.20 0.21 0.03 9 6 0.09 0.09 0.00 -0.06 0.07 -0.16 -0.11 0.11 0.02 10 1 0.29 0.03 0.15 0.02 -0.01 -0.15 -0.21 0.21 0.03 11 1 0.02 0.30 -0.14 0.01 -0.01 -0.16 -0.21 0.19 0.03 12 1 0.17 0.17 0.01 -0.13 0.13 -0.28 -0.01 0.00 0.22 13 6 0.10 0.09 0.00 -0.06 0.06 0.16 0.11 -0.11 0.02 14 1 0.17 0.17 0.00 -0.13 0.13 0.28 0.00 -0.01 0.22 15 1 0.30 0.02 -0.15 0.02 -0.02 0.15 0.19 -0.21 0.03 16 1 0.03 0.29 0.14 0.02 -0.01 0.16 0.21 -0.21 0.02 17 7 -0.10 -0.11 0.00 -0.11 0.10 0.00 0.00 0.00 -0.15 10 11 12 A1 T2 T2 Frequencies -- 735.8918 943.1639 943.1639 Red. masses -- 4.0388 2.6879 2.6879 Frc consts -- 1.2886 1.4088 1.4088 IR Inten -- 0.0000 21.4174 21.4174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 0.06 0.06 -0.01 0.13 0.13 0.15 2 1 -0.15 -0.15 -0.13 0.23 0.23 0.30 0.03 0.03 -0.03 3 1 -0.13 -0.15 -0.15 -0.12 -0.14 0.00 0.10 0.15 0.10 4 1 -0.15 -0.13 -0.15 -0.14 -0.13 0.00 0.15 0.10 0.10 5 6 0.15 0.15 -0.15 -0.13 -0.13 0.08 0.06 0.06 -0.12 6 1 0.15 0.13 -0.15 0.02 0.03 0.06 0.20 0.16 -0.08 7 1 0.15 0.15 -0.13 -0.20 -0.20 0.23 -0.11 -0.11 0.20 8 1 0.13 0.15 -0.15 0.04 0.03 0.06 0.16 0.20 -0.08 9 6 0.15 -0.15 0.15 0.11 -0.08 0.04 -0.01 -0.07 0.01 10 1 0.13 -0.15 0.15 -0.16 0.13 -0.04 0.22 -0.10 0.22 11 1 0.15 -0.13 0.15 -0.04 0.00 0.10 -0.16 0.27 -0.20 12 1 0.15 -0.15 0.13 0.19 -0.24 0.26 0.15 0.01 0.09 13 6 -0.15 0.15 0.15 -0.08 0.11 0.04 -0.07 -0.01 0.01 14 1 -0.15 0.15 0.13 -0.24 0.19 0.27 0.01 0.15 0.09 15 1 -0.13 0.15 0.15 0.00 -0.04 0.10 0.27 -0.16 -0.20 16 1 -0.15 0.13 0.15 0.13 -0.16 -0.04 -0.10 0.22 0.22 17 7 0.00 0.00 0.00 0.05 0.05 -0.22 -0.16 -0.16 -0.07 13 14 15 T2 T1 T1 Frequencies -- 943.1639 1080.2896 1080.2896 Red. masses -- 2.6879 1.1939 1.1939 Frc consts -- 1.4088 0.8209 0.8209 IR Inten -- 21.4174 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 0.05 0.01 -0.05 -0.01 0.05 -0.04 2 1 0.08 -0.09 0.00 0.14 0.23 0.25 0.20 0.08 0.20 3 1 0.26 0.14 0.22 -0.23 -0.23 -0.10 0.03 -0.08 0.12 4 1 -0.14 -0.26 -0.22 -0.14 -0.03 0.09 -0.20 -0.23 -0.12 5 6 -0.04 0.04 0.00 0.05 0.01 0.05 -0.01 0.05 0.04 6 1 -0.14 -0.26 0.22 -0.14 -0.03 -0.09 -0.20 -0.23 0.12 7 1 0.09 -0.08 0.00 0.14 0.23 -0.25 0.20 0.08 -0.20 8 1 0.26 0.14 -0.22 -0.23 -0.23 0.10 0.03 -0.08 -0.12 9 6 0.10 -0.10 0.14 -0.05 -0.01 0.04 0.01 -0.05 -0.05 10 1 0.14 -0.19 0.10 0.23 -0.20 0.12 -0.03 0.14 0.09 11 1 0.18 -0.14 0.10 0.08 0.03 -0.12 -0.23 0.23 -0.10 12 1 -0.04 0.04 -0.12 -0.08 0.20 -0.20 0.23 -0.14 0.25 13 6 0.10 -0.10 -0.14 -0.05 -0.01 -0.04 0.01 -0.05 0.05 14 1 -0.04 0.04 0.12 -0.08 0.20 0.20 0.23 -0.14 -0.25 15 1 0.14 -0.18 -0.10 0.23 -0.20 -0.12 -0.03 0.14 -0.09 16 1 0.18 -0.14 -0.10 0.08 0.03 0.12 -0.23 0.23 0.10 17 7 -0.17 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1080.2896 1187.7493 1187.7493 Red. masses -- 1.1939 1.3019 1.3019 Frc consts -- 0.8209 1.0821 1.0821 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.00 0.03 0.03 -0.07 -0.06 0.06 0.00 2 1 -0.11 0.11 0.00 0.19 0.20 0.25 0.11 -0.11 0.00 3 1 -0.23 -0.11 -0.22 -0.12 -0.19 0.00 0.21 0.11 0.23 4 1 0.11 0.23 0.22 -0.19 -0.12 0.00 -0.11 -0.21 -0.23 5 6 -0.05 0.05 0.00 -0.03 -0.03 -0.07 0.06 -0.06 0.00 6 1 -0.11 -0.23 0.22 0.19 0.12 0.00 0.11 0.21 -0.23 7 1 0.11 -0.11 0.00 -0.19 -0.20 0.25 -0.11 0.11 0.00 8 1 0.23 0.11 -0.22 0.12 0.19 0.00 -0.21 -0.11 0.23 9 6 0.05 0.05 0.00 -0.03 0.03 0.07 0.06 0.06 0.00 10 1 -0.23 0.11 -0.22 0.12 -0.19 0.00 -0.21 0.11 -0.23 11 1 0.11 -0.23 0.22 0.19 -0.12 0.00 0.11 -0.21 0.23 12 1 -0.11 -0.11 0.00 -0.19 0.20 -0.25 -0.11 -0.11 0.00 13 6 -0.05 -0.05 0.00 0.03 -0.03 0.07 -0.06 -0.06 0.00 14 1 0.11 0.11 0.00 0.19 -0.20 -0.25 0.11 0.11 0.00 15 1 0.23 -0.11 -0.22 -0.12 0.19 0.00 0.21 -0.11 -0.23 16 1 -0.11 0.23 0.22 -0.19 0.12 0.00 -0.11 0.21 0.23 17 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 -- 1305.7095 1305.7095 1305.7095 Red. masses -- 2.0706 2.0706 2.0706 Frc consts -- 2.0799 2.0799 2.0799 IR Inten -- 1.0698 1.0698 1.0698 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.07 0.00 -0.03 -0.03 0.10 0.05 0.05 0.01 2 1 -0.20 0.21 0.01 -0.20 -0.19 -0.24 0.06 0.05 0.02 3 1 -0.21 -0.09 -0.28 0.09 0.26 -0.08 -0.09 -0.10 0.02 4 1 0.07 0.20 0.28 0.26 0.10 -0.07 -0.10 -0.10 0.01 5 6 0.08 -0.08 0.00 0.00 -0.01 0.09 0.06 0.06 0.04 6 1 0.08 0.20 -0.28 -0.16 -0.02 -0.06 -0.23 -0.13 -0.04 7 1 -0.20 0.20 0.00 0.13 0.14 -0.19 0.16 0.15 -0.15 8 1 -0.21 -0.08 0.28 -0.03 -0.17 -0.05 -0.13 -0.23 -0.05 9 6 0.06 -0.06 -0.02 -0.03 -0.01 0.09 0.07 0.08 0.03 10 1 -0.12 0.18 0.03 0.11 -0.23 0.02 -0.18 0.01 -0.29 11 1 -0.17 0.11 0.04 0.19 0.00 -0.14 0.14 -0.22 0.25 12 1 0.11 -0.12 0.09 -0.11 0.22 -0.22 -0.25 -0.14 -0.06 13 6 0.06 -0.06 0.02 -0.01 -0.03 0.09 0.08 0.07 0.03 14 1 0.10 -0.11 -0.08 0.23 -0.11 -0.22 -0.15 -0.24 -0.06 15 1 -0.12 0.17 -0.02 -0.01 0.19 -0.14 -0.21 0.13 0.25 16 1 -0.17 0.11 -0.04 -0.24 0.12 0.01 0.02 -0.18 -0.29 17 7 -0.16 0.15 0.00 0.04 0.05 -0.21 -0.15 -0.15 -0.06 22 23 24 T2 T2 T2 Frequencies -- 1455.7998 1455.7998 1455.7998 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4265 1.4265 1.4265 IR Inten -- 5.9142 5.9142 5.9142 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 0.00 -0.01 0.00 -0.03 -0.03 -0.02 2 1 0.17 0.17 0.36 -0.02 0.02 0.00 0.09 0.09 0.20 3 1 0.35 0.16 0.17 -0.01 0.00 -0.02 0.22 0.12 0.09 4 1 0.16 0.35 0.17 0.00 0.01 0.02 0.12 0.22 0.09 5 6 -0.04 -0.04 0.04 0.00 -0.01 0.00 0.03 0.03 -0.03 6 1 0.14 0.31 -0.16 0.00 0.01 -0.02 -0.14 -0.27 0.11 7 1 0.16 0.16 -0.33 -0.02 0.02 0.00 -0.12 -0.12 0.25 8 1 0.31 0.14 -0.16 -0.01 0.00 0.02 -0.27 -0.14 0.11 9 6 0.00 0.01 0.00 -0.04 0.04 -0.04 -0.03 0.03 -0.02 10 1 0.01 -0.01 -0.01 0.33 -0.15 0.17 0.24 -0.13 0.10 11 1 0.01 -0.03 0.03 0.15 -0.33 0.17 0.13 -0.24 0.10 12 1 -0.01 -0.03 0.01 0.17 -0.17 0.34 0.10 -0.10 0.23 13 6 0.01 0.00 0.00 -0.04 0.04 0.04 0.03 -0.03 -0.02 14 1 -0.03 -0.01 0.02 0.16 -0.17 -0.34 -0.10 0.11 0.23 15 1 -0.03 0.01 0.03 0.33 -0.15 -0.17 -0.24 0.13 0.10 16 1 -0.01 0.01 -0.01 0.15 -0.33 -0.17 -0.13 0.24 0.10 17 7 -0.03 -0.03 0.00 -0.03 0.03 0.00 0.00 0.00 -0.04 25 26 27 T1 T1 T1 Frequencies -- 1489.7850 1489.7850 1489.7850 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3646 1.3646 1.3646 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.01 0.03 2 1 -0.25 0.25 0.00 0.13 -0.20 -0.08 0.15 0.00 0.19 3 1 0.14 0.19 -0.07 -0.05 -0.21 0.17 -0.13 0.15 -0.27 4 1 -0.19 -0.14 0.07 0.03 0.13 0.08 0.26 -0.05 -0.30 5 6 -0.02 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.01 -0.03 6 1 0.19 0.14 0.07 0.03 0.13 -0.08 0.26 -0.05 0.30 7 1 0.25 -0.25 0.00 0.13 -0.20 0.08 0.15 0.01 -0.19 8 1 -0.14 -0.19 -0.07 -0.05 -0.21 -0.17 -0.13 0.15 0.27 9 6 0.02 0.02 0.00 0.01 -0.02 -0.03 0.02 0.01 -0.01 10 1 0.14 -0.19 -0.07 0.05 0.26 0.30 0.13 -0.03 0.08 11 1 -0.19 0.14 0.07 -0.15 -0.13 0.27 -0.21 0.05 0.17 12 1 -0.25 -0.25 0.00 0.00 0.15 -0.19 -0.20 -0.13 -0.08 13 6 -0.02 -0.02 0.00 0.01 -0.02 0.03 0.02 0.01 0.01 14 1 0.25 0.25 0.00 -0.01 0.15 0.19 -0.20 -0.13 0.08 15 1 -0.14 0.19 -0.07 0.05 0.26 -0.30 0.13 -0.03 -0.08 16 1 0.19 -0.14 0.07 -0.15 -0.13 -0.27 -0.21 0.05 -0.17 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1504.1263 1504.1263 1509.3060 Red. masses -- 1.0342 1.0342 1.1745 Frc consts -- 1.3786 1.3786 1.5764 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.01 0.01 -0.02 0.04 0.04 0.04 2 1 0.25 -0.25 0.00 -0.08 -0.07 -0.17 -0.11 -0.11 -0.24 3 1 -0.15 -0.19 0.06 0.09 -0.18 0.25 -0.24 -0.11 -0.11 4 1 0.19 0.15 -0.06 -0.18 0.08 0.26 -0.11 -0.24 -0.11 5 6 0.02 -0.02 0.00 -0.01 -0.01 -0.02 -0.04 -0.04 0.04 6 1 -0.19 -0.15 -0.06 0.18 -0.08 0.26 0.11 0.24 -0.11 7 1 -0.25 0.25 0.00 0.08 0.07 -0.17 0.11 0.11 -0.24 8 1 0.15 0.19 0.06 -0.09 0.18 0.25 0.24 0.11 -0.11 9 6 0.02 0.02 0.00 -0.01 0.01 0.02 -0.04 0.04 -0.04 10 1 0.15 -0.19 -0.06 -0.09 -0.18 -0.25 0.24 -0.11 0.11 11 1 -0.19 0.15 0.06 0.18 0.08 -0.26 0.11 -0.24 0.11 12 1 -0.25 -0.25 0.00 0.08 -0.07 0.17 0.11 -0.11 0.24 13 6 -0.02 -0.02 0.00 0.01 -0.01 0.02 0.04 -0.04 -0.04 14 1 0.25 0.25 0.00 -0.08 0.07 0.17 -0.11 0.11 0.24 15 1 -0.15 0.19 -0.06 0.09 0.18 -0.25 -0.24 0.11 0.11 16 1 0.19 -0.15 0.06 -0.18 -0.08 -0.26 -0.11 0.24 0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1534.6072 1534.6072 1534.6072 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4677 1.4677 1.4677 IR Inten -- 53.1823 53.1823 53.1823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 0.01 2 1 0.29 -0.30 0.00 0.09 0.09 0.20 0.06 0.06 0.12 3 1 -0.20 -0.24 0.06 -0.10 0.17 -0.27 -0.05 0.11 -0.15 4 1 0.24 0.20 -0.05 0.17 -0.10 -0.27 0.11 -0.06 -0.15 5 6 -0.02 0.02 0.00 0.01 0.01 0.01 0.00 0.00 -0.02 6 1 0.24 0.20 0.06 -0.15 0.09 -0.24 0.13 -0.07 0.19 7 1 0.30 -0.29 0.00 -0.08 -0.08 0.17 0.07 0.07 -0.15 8 1 -0.20 -0.24 -0.05 0.09 -0.15 -0.24 -0.07 0.13 0.19 9 6 0.00 0.00 0.01 -0.01 0.01 0.01 -0.02 -0.02 0.00 10 1 -0.06 -0.12 -0.17 -0.11 -0.14 -0.25 -0.19 0.25 0.08 11 1 0.12 0.06 -0.17 0.18 0.08 -0.26 0.23 -0.21 -0.03 12 1 0.07 -0.06 0.13 0.11 -0.06 0.19 0.29 0.30 -0.02 13 6 0.00 0.00 -0.02 0.01 -0.01 0.01 -0.02 -0.02 0.00 14 1 0.07 -0.07 -0.14 -0.06 0.11 0.18 0.30 0.29 -0.01 15 1 -0.06 -0.12 0.18 0.08 0.18 -0.26 -0.21 0.23 -0.03 16 1 0.12 0.06 0.18 -0.14 -0.11 -0.25 0.25 -0.19 0.07 17 7 -0.04 0.04 0.00 0.00 0.00 0.05 -0.04 -0.04 0.00 34 35 36 T2 T2 T2 Frequencies -- 3088.3247 3088.3247 3088.3247 Red. masses -- 1.0300 1.0300 1.0300 Frc consts -- 5.7883 5.7883 5.7883 IR Inten -- 1.0715 1.0715 1.0715 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 2 1 -0.16 -0.16 0.17 -0.17 -0.17 0.18 -0.16 -0.16 0.17 3 1 0.17 -0.16 -0.16 0.18 -0.17 -0.17 0.17 -0.16 -0.16 4 1 -0.16 0.17 -0.16 -0.17 0.18 -0.17 -0.16 0.17 -0.16 5 6 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 6 1 -0.15 0.16 0.15 -0.17 0.18 0.17 0.16 -0.17 -0.16 7 1 -0.15 -0.15 -0.16 -0.17 -0.17 -0.18 0.17 0.17 0.18 8 1 0.17 -0.16 0.16 0.18 -0.17 0.17 -0.17 0.16 -0.16 9 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 10 1 0.19 0.18 -0.18 -0.17 -0.16 0.16 0.17 0.16 -0.16 11 1 -0.17 -0.18 -0.17 0.16 0.17 0.16 -0.16 -0.17 -0.16 12 1 -0.17 0.17 0.18 0.16 -0.16 -0.17 -0.16 0.16 0.17 13 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 14 1 -0.16 0.16 -0.17 0.15 -0.15 0.16 0.17 -0.17 0.18 15 1 0.18 0.17 0.17 -0.16 -0.15 -0.15 -0.18 -0.17 -0.17 16 1 -0.16 -0.17 0.16 0.16 0.17 -0.16 0.17 0.18 -0.17 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3095.5068 3190.3126 3190.3126 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8274 6.6490 6.6490 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.03 0.00 -0.03 0.00 -0.03 0.04 2 1 -0.16 -0.16 0.17 -0.19 -0.19 0.20 0.21 0.21 -0.22 3 1 0.17 -0.16 -0.16 -0.20 0.20 0.19 0.00 -0.01 0.00 4 1 -0.16 0.17 -0.16 0.00 0.00 -0.01 -0.21 0.22 -0.20 5 6 -0.01 -0.01 0.01 0.03 0.00 0.03 0.00 -0.03 -0.04 6 1 0.16 -0.17 -0.16 -0.01 0.02 0.02 -0.20 0.20 0.19 7 1 0.16 0.16 0.17 -0.19 -0.19 -0.20 0.21 0.21 0.22 8 1 -0.17 0.16 -0.16 -0.22 0.21 -0.20 0.02 -0.02 0.01 9 6 -0.01 0.01 -0.01 -0.03 0.00 0.04 0.00 0.03 0.03 10 1 -0.17 -0.16 0.16 0.22 0.21 -0.20 -0.02 -0.01 0.02 11 1 0.16 0.17 0.16 -0.01 0.00 0.00 -0.21 -0.22 -0.20 12 1 0.16 -0.16 -0.17 0.21 -0.21 -0.22 0.19 -0.19 -0.20 13 6 0.01 -0.01 -0.01 -0.03 0.00 -0.04 0.00 0.03 -0.03 14 1 -0.16 0.16 -0.17 0.21 -0.21 0.22 0.19 -0.19 0.20 15 1 0.17 0.16 0.16 0.20 0.20 0.19 0.00 0.00 -0.01 16 1 -0.16 -0.17 0.16 -0.02 -0.02 0.01 -0.20 -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 -- 3190.3126 3191.1472 3191.1472 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6490 6.6599 6.6599 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 -0.03 0.03 0.00 0.02 0.02 -0.04 2 1 -0.01 -0.02 0.01 -0.01 0.01 0.00 -0.23 -0.23 0.24 3 1 -0.22 0.20 0.21 0.21 -0.20 -0.20 -0.12 0.12 0.11 4 1 -0.19 0.20 -0.20 0.20 -0.21 0.20 0.12 -0.12 0.11 5 6 -0.03 0.03 0.00 0.03 -0.03 0.00 -0.02 -0.02 -0.04 6 1 0.20 -0.22 -0.21 -0.20 0.21 0.20 -0.12 0.12 0.11 7 1 -0.02 -0.01 -0.01 0.01 -0.01 0.00 0.23 0.23 0.24 8 1 0.20 -0.19 0.20 -0.21 0.20 -0.20 0.12 -0.12 0.11 9 6 0.03 0.03 0.00 0.03 0.03 0.00 -0.02 0.02 0.04 10 1 -0.20 -0.19 0.20 -0.21 -0.20 0.20 0.12 0.12 -0.11 11 1 -0.19 -0.20 -0.20 -0.20 -0.21 -0.20 -0.12 -0.12 -0.11 12 1 0.01 0.00 0.00 0.01 0.01 0.00 0.23 -0.23 -0.24 13 6 -0.03 -0.03 0.00 -0.03 -0.03 0.00 0.02 -0.02 0.04 14 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.23 0.23 -0.24 15 1 0.22 0.20 0.21 0.21 0.20 0.20 -0.12 -0.12 -0.11 16 1 0.20 0.22 -0.21 0.20 0.21 -0.20 0.12 0.12 -0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3195.2857 3195.2857 3195.2857 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6697 6.6697 6.6697 IR Inten -- 0.7809 0.7809 0.7809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 0.01 -0.03 0.02 -0.02 -0.02 0.04 2 1 0.08 0.09 -0.09 0.14 0.14 -0.14 0.23 0.23 -0.24 3 1 0.26 -0.25 -0.25 -0.07 0.06 0.07 0.12 -0.12 -0.11 4 1 0.16 -0.17 0.17 -0.20 0.21 -0.19 -0.12 0.12 -0.12 5 6 -0.04 0.03 -0.02 0.01 -0.03 -0.02 0.02 0.02 0.04 6 1 0.16 -0.17 -0.17 -0.20 0.21 0.20 0.12 -0.12 -0.11 7 1 0.09 0.10 0.09 0.15 0.14 0.15 -0.23 -0.23 -0.24 8 1 0.26 -0.25 0.25 -0.07 0.06 -0.07 -0.12 0.12 -0.11 9 6 -0.03 -0.01 0.02 -0.03 -0.04 -0.02 -0.02 0.02 0.04 10 1 0.21 0.20 -0.19 0.17 0.16 -0.17 0.13 0.13 -0.12 11 1 0.06 0.07 0.07 0.25 0.26 0.25 -0.12 -0.12 -0.11 12 1 0.14 -0.14 -0.15 -0.10 0.09 0.10 0.23 -0.23 -0.24 13 6 -0.03 -0.01 -0.02 -0.03 -0.04 0.01 0.02 -0.02 0.04 14 1 0.14 -0.15 0.15 -0.09 0.08 -0.09 -0.23 0.23 -0.24 15 1 0.21 0.20 0.20 0.17 0.16 0.17 -0.12 -0.12 -0.11 16 1 0.06 0.07 -0.07 0.25 0.26 -0.25 0.13 0.13 -0.12 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.84848 390.84848 390.84848 X 0.62603 0.00000 0.77980 Y 0.77980 0.00000 -0.62603 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22160 0.22160 0.22160 Rotational constants (GHZ): 4.61750 4.61750 4.61750 Zero-point vibrational energy 431980.8 (Joules/Mol) 103.24589 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 312.02 454.78 454.78 454.78 522.87 (Kelvin) 522.87 658.49 658.49 658.49 1058.78 1357.00 1357.00 1357.00 1554.29 1554.29 1554.29 1708.90 1708.90 1878.62 1878.62 1878.62 2094.57 2094.57 2094.57 2143.47 2143.47 2143.47 2164.10 2164.10 2171.55 2207.95 2207.95 2207.95 4443.40 4443.40 4443.40 4453.74 4590.14 4590.14 4590.14 4591.34 4591.34 4597.30 4597.30 4597.30 Zero-point correction= 0.164533 (Hartree/Particle) Thermal correction to Energy= 0.171013 Thermal correction to Enthalpy= 0.171957 Thermal correction to Gibbs Free Energy= 0.138164 Sum of electronic and zero-point Energies= -214.016794 Sum of electronic and thermal Energies= -214.010314 Sum of electronic and thermal Enthalpies= -214.009370 Sum of electronic and thermal Free Energies= -214.043162 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.312 24.595 71.122 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.535 18.633 11.643 Vibration 1 0.646 1.815 1.985 Vibration 2 0.703 1.643 1.330 Vibration 3 0.703 1.643 1.330 Vibration 4 0.703 1.643 1.330 Vibration 5 0.737 1.548 1.107 Vibration 6 0.737 1.548 1.107 Vibration 7 0.816 1.344 0.773 Vibration 8 0.816 1.344 0.773 Vibration 9 0.816 1.344 0.773 Q Log10(Q) Ln(Q) Total Bot 0.281212D-63 -63.550966 -146.331507 Total V=0 0.134495D+13 12.128705 27.927375 Vib (Bot) 0.153886D-74 -74.812800 -172.262838 Vib (Bot) 1 0.913306D+00 -0.039384 -0.090685 Vib (Bot) 2 0.596095D+00 -0.224684 -0.517355 Vib (Bot) 3 0.596095D+00 -0.224684 -0.517355 Vib (Bot) 4 0.596095D+00 -0.224684 -0.517355 Vib (Bot) 5 0.503215D+00 -0.298247 -0.686738 Vib (Bot) 6 0.503215D+00 -0.298247 -0.686738 Vib (Bot) 7 0.372353D+00 -0.429045 -0.987912 Vib (Bot) 8 0.372353D+00 -0.429045 -0.987912 Vib (Bot) 9 0.372353D+00 -0.429045 -0.987912 Vib (V=0) 0.735989D+01 0.866871 1.996045 Vib (V=0) 1 0.154121D+01 0.187863 0.432571 Vib (V=0) 2 0.127803D+01 0.106541 0.245319 Vib (V=0) 3 0.127803D+01 0.106541 0.245319 Vib (V=0) 4 0.127803D+01 0.106541 0.245319 Vib (V=0) 5 0.120938D+01 0.082564 0.190111 Vib (V=0) 6 0.120938D+01 0.082564 0.190111 Vib (V=0) 7 0.112342D+01 0.050540 0.116374 Vib (V=0) 8 0.112342D+01 0.050540 0.116374 Vib (V=0) 9 0.112342D+01 0.050540 0.116374 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728917D+04 3.862678 8.894144 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031958 -0.000031958 -0.000031958 2 1 0.000002383 0.000002383 0.000083632 3 1 0.000083632 0.000002383 0.000002383 4 1 0.000002383 0.000083632 0.000002383 5 6 0.000031958 0.000031958 -0.000031958 6 1 -0.000002383 -0.000083632 0.000002383 7 1 -0.000002383 -0.000002383 0.000083632 8 1 -0.000083632 -0.000002383 0.000002383 9 6 0.000031958 -0.000031958 0.000031958 10 1 -0.000083632 0.000002383 -0.000002383 11 1 -0.000002383 0.000083632 -0.000002383 12 1 -0.000002383 0.000002383 -0.000083632 13 6 -0.000031958 0.000031958 0.000031958 14 1 0.000002383 -0.000002383 -0.000083632 15 1 0.000083632 -0.000002383 -0.000002383 16 1 0.000002383 -0.000083632 -0.000002383 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083632 RMS 0.000043459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00179 0.00401 0.00401 0.00401 0.01091 Eigenvalues --- 0.01091 0.01729 0.01729 0.01729 0.05314 Eigenvalues --- 0.06415 0.06415 0.06415 0.06915 0.06915 Eigenvalues --- 0.06915 0.07931 0.07931 0.10848 0.10848 Eigenvalues --- 0.10848 0.11251 0.11251 0.11251 0.13278 Eigenvalues --- 0.13278 0.19526 0.19526 0.19526 0.23889 Eigenvalues --- 0.42322 0.42322 0.42322 0.61510 0.66957 Eigenvalues --- 0.66957 0.66957 0.77949 0.77949 0.77949 Eigenvalues --- 0.90672 0.90672 0.90672 0.94147 0.94147 Angle between quadratic step and forces= 38.01 degrees. ClnCor: largest displacement from symmetrization is 7.26D-12 for atom 10. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.23D-29 for atom 17. 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 1.64684 -0.00003 0.00000 0.00007 0.00007 1.64691 Y1 1.64684 -0.00003 0.00000 0.00007 0.00007 1.64691 Z1 1.64684 -0.00003 0.00000 0.00007 0.00007 1.64691 X2 2.82760 0.00000 0.00000 0.00036 0.00036 2.82796 Y2 2.82760 0.00000 0.00000 0.00036 0.00036 2.82796 Z2 0.44033 0.00008 0.00000 0.00084 0.00084 0.44116 X3 0.44033 0.00008 0.00000 0.00084 0.00084 0.44116 Y3 2.82760 0.00000 0.00000 0.00036 0.00036 2.82796 Z3 2.82760 0.00000 0.00000 0.00036 0.00036 2.82796 X4 2.82760 0.00000 0.00000 0.00036 0.00036 2.82796 Y4 0.44033 0.00008 0.00000 0.00084 0.00084 0.44116 Z4 2.82760 0.00000 0.00000 0.00036 0.00036 2.82796 X5 -1.64684 0.00003 0.00000 -0.00007 -0.00007 -1.64691 Y5 -1.64684 0.00003 0.00000 -0.00007 -0.00007 -1.64691 Z5 1.64684 -0.00003 0.00000 0.00007 0.00007 1.64691 X6 -2.82760 0.00000 0.00000 -0.00036 -0.00036 -2.82796 Y6 -0.44033 -0.00008 0.00000 -0.00084 -0.00084 -0.44116 Z6 2.82760 0.00000 0.00000 0.00036 0.00036 2.82796 X7 -2.82760 0.00000 0.00000 -0.00036 -0.00036 -2.82796 Y7 -2.82760 0.00000 0.00000 -0.00036 -0.00036 -2.82796 Z7 0.44033 0.00008 0.00000 0.00084 0.00084 0.44116 X8 -0.44033 -0.00008 0.00000 -0.00084 -0.00084 -0.44116 Y8 -2.82760 0.00000 0.00000 -0.00036 -0.00036 -2.82796 Z8 2.82760 0.00000 0.00000 0.00036 0.00036 2.82796 X9 -1.64684 0.00003 0.00000 -0.00007 -0.00007 -1.64691 Y9 1.64684 -0.00003 0.00000 0.00007 0.00007 1.64691 Z9 -1.64684 0.00003 0.00000 -0.00007 -0.00007 -1.64691 X10 -0.44033 -0.00008 0.00000 -0.00084 -0.00084 -0.44116 Y10 2.82760 0.00000 0.00000 0.00036 0.00036 2.82796 Z10 -2.82760 0.00000 0.00000 -0.00036 -0.00036 -2.82796 X11 -2.82760 0.00000 0.00000 -0.00036 -0.00036 -2.82796 Y11 0.44033 0.00008 0.00000 0.00084 0.00084 0.44116 Z11 -2.82760 0.00000 0.00000 -0.00036 -0.00036 -2.82796 X12 -2.82760 0.00000 0.00000 -0.00036 -0.00036 -2.82796 Y12 2.82760 0.00000 0.00000 0.00036 0.00036 2.82796 Z12 -0.44033 -0.00008 0.00000 -0.00084 -0.00084 -0.44116 X13 1.64684 -0.00003 0.00000 0.00007 0.00007 1.64691 Y13 -1.64684 0.00003 0.00000 -0.00007 -0.00007 -1.64691 Z13 -1.64684 0.00003 0.00000 -0.00007 -0.00007 -1.64691 X14 2.82760 0.00000 0.00000 0.00036 0.00036 2.82796 Y14 -2.82760 0.00000 0.00000 -0.00036 -0.00036 -2.82796 Z14 -0.44033 -0.00008 0.00000 -0.00084 -0.00084 -0.44116 X15 0.44033 0.00008 0.00000 0.00084 0.00084 0.44116 Y15 -2.82760 0.00000 0.00000 -0.00036 -0.00036 -2.82796 Z15 -2.82760 0.00000 0.00000 -0.00036 -0.00036 -2.82796 X16 2.82760 0.00000 0.00000 0.00036 0.00036 2.82796 Y16 -0.44033 -0.00008 0.00000 -0.00084 -0.00084 -0.44116 Z16 -2.82760 0.00000 0.00000 -0.00036 -0.00036 -2.82796 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 0.000084 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000835 0.001800 YES RMS Displacement 0.000477 0.001200 YES Predicted change in Energy=-4.161546D-07 Optimization completed. -- Stationary point found. 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0,-0.01513946,0.01280240,-0.01624077,-0.01513946,0.,0.,0.52140383||0.0 0003196,0.00003196,0.00003196,-0.00000238,-0.00000238,-0.00008363,-0.0 0008363,-0.00000238,-0.00000238,-0.00000238,-0.00008363,-0.00000238,-0 .00003196,-0.00003196,0.00003196,0.00000238,0.00008363,-0.00000238,0.0 0000238,0.00000238,-0.00008363,0.00008363,0.00000238,-0.00000238,-0.00 003196,0.00003196,-0.00003196,0.00008363,-0.00000238,0.00000238,0.0000 0238,-0.00008363,0.00000238,0.00000238,-0.00000238,0.00008363,0.000031 96,-0.00003196,-0.00003196,-0.00000238,0.00000238,0.00008363,-0.000083 63,0.00000238,0.00000238,-0.00000238,0.00008363,0.00000238,0.,0.,0.||| @ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 17 14:23:02 2019.