Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5004. 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 16-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\am9017\Desktop\Mod 2nd year labs\AM9017_N(CH3)4_opt_fr eq.chk Default route: MaxDisk=10GB --------------------------------------------------------- # freq ub3lyp/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=-5,116=2,140=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 = 0 Multiplicity = 2 N 0. 0. 0. C 0.88246 0.88246 0.88246 H 1.48682 1.48682 0.19059 H 0.19059 1.48682 1.48682 H 1.48682 0.19059 1.48682 C -0.88246 -0.88246 0.88246 H -1.48682 -0.19059 1.48682 H -1.48682 -1.48682 0.19059 H -0.19059 -1.48682 1.48682 C -0.88246 0.88246 -0.88246 H -0.19059 1.48682 -1.48682 H -1.48682 0.19059 -1.48682 H -1.48682 1.48682 -0.19059 C 0.88246 -0.88246 -0.88246 H 1.48682 -1.48682 -0.19059 H 0.19059 -1.48682 -1.48682 H 1.48682 -0.19059 -1.48682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.882461 0.882461 0.882461 3 1 0 1.486824 1.486824 0.190586 4 1 0 0.190586 1.486824 1.486824 5 1 0 1.486824 0.190586 1.486824 6 6 0 -0.882461 -0.882461 0.882461 7 1 0 -1.486824 -0.190586 1.486824 8 1 0 -1.486824 -1.486824 0.190586 9 1 0 -0.190586 -1.486824 1.486824 10 6 0 -0.882461 0.882461 -0.882461 11 1 0 -0.190586 1.486824 -1.486824 12 1 0 -1.486824 0.190586 -1.486824 13 1 0 -1.486824 1.486824 -0.190586 14 6 0 0.882461 -0.882461 -0.882461 15 1 0 1.486824 -1.486824 -0.190586 16 1 0 0.190586 -1.486824 -1.486824 17 1 0 1.486824 -0.190586 -1.486824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528467 0.000000 3 H 2.111306 1.099636 0.000000 4 H 2.111306 1.099636 1.833157 0.000000 5 H 2.111306 1.099636 1.833157 1.833157 0.000000 6 C 1.528467 2.495977 3.421361 2.670243 2.670243 7 H 2.111306 2.670243 3.651920 2.372216 2.997978 8 H 2.111306 3.421361 4.205373 3.651920 3.651920 9 H 2.111306 2.670243 3.651920 2.997978 2.372216 10 C 1.528467 2.495977 2.670243 2.670243 3.421361 11 H 2.111306 2.670243 2.372216 2.997978 3.651920 12 H 2.111306 3.421361 3.651920 3.651920 4.205373 13 H 2.111306 2.670243 2.997978 2.372216 3.651920 14 C 1.528467 2.495977 2.670243 3.421361 2.670243 15 H 2.111306 2.670243 2.997978 3.651920 2.372216 16 H 2.111306 3.421361 3.651920 4.205373 3.651920 17 H 2.111306 2.670243 2.372216 3.651920 2.997978 6 7 8 9 10 6 C 0.000000 7 H 1.099636 0.000000 8 H 1.099636 1.833157 0.000000 9 H 1.099636 1.833157 1.833157 0.000000 10 C 2.495977 2.670243 2.670243 3.421361 0.000000 11 H 3.421361 3.651920 3.651920 4.205373 1.099636 12 H 2.670243 2.997978 2.372216 3.651920 1.099636 13 H 2.670243 2.372216 2.997978 3.651920 1.099636 14 C 2.495977 3.421361 2.670243 2.670243 2.495977 15 H 2.670243 3.651920 2.997978 2.372216 3.421361 16 H 2.670243 3.651920 2.372216 2.997978 2.670243 17 H 3.421361 4.205373 3.651920 3.651920 2.670243 11 12 13 14 15 11 H 0.000000 12 H 1.833157 0.000000 13 H 1.833157 1.833157 0.000000 14 C 2.670243 2.670243 3.421361 0.000000 15 H 3.651920 3.651920 4.205373 1.099636 0.000000 16 H 2.997978 2.372216 3.651920 1.099636 1.833157 17 H 2.372216 2.997978 3.651920 1.099636 1.833157 16 17 16 H 0.000000 17 H 1.833157 0.000000 Stoichiometry C4H12N(2) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.882461 0.882461 0.882461 3 1 0 1.486824 1.486824 0.190586 4 1 0 0.190586 1.486824 1.486824 5 1 0 1.486824 0.190586 1.486824 6 6 0 -0.882461 -0.882461 0.882461 7 1 0 -1.486824 -0.190586 1.486824 8 1 0 -1.486824 -1.486824 0.190586 9 1 0 -0.190586 -1.486824 1.486824 10 6 0 -0.882461 0.882461 -0.882461 11 1 0 -0.190586 1.486824 -1.486824 12 1 0 -1.486824 0.190586 -1.486824 13 1 0 -1.486824 1.486824 -0.190586 14 6 0 0.882461 -0.882461 -0.882461 15 1 0 1.486824 -1.486824 -0.190586 16 1 0 0.190586 -1.486824 -1.486824 17 1 0 1.486824 -0.190586 -1.486824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5653541 4.5653541 4.5653541 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 22 alpha electrons 21 beta electrons nuclear repulsion energy 211.8260352650 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= 5.40D-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: Alpha Orbitals: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (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) (T2) (T2) (T2) (A2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) Beta Orbitals: 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) (T2) (T2) (T2) (E) (E) (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) (T2) (T2) (T2) (A2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 2-A1. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 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(UB3LYP) = -214.247793411 A.U. after 16 cycles NFock= 16 Conv=0.89D-08 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7512, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 22 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 22 NOB= 21 NVA= 113 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 and R2 ints in memory in symmetry-blocked form, NReq=52709255. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 4.07D-14 8.33D-09 XBig12= 3.52D+02 1.35D+01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 4.07D-14 8.33D-09 XBig12= 3.09D+01 1.54D+00. 12 vectors produced by pass 2 Test12= 4.07D-14 8.33D-09 XBig12= 4.29D+00 9.00D-01. 12 vectors produced by pass 3 Test12= 4.07D-14 8.33D-09 XBig12= 2.65D-01 1.83D-01. 12 vectors produced by pass 4 Test12= 4.07D-14 8.33D-09 XBig12= 5.60D-03 1.03D-02. 12 vectors produced by pass 5 Test12= 4.07D-14 8.33D-09 XBig12= 1.31D-04 1.88D-03. 12 vectors produced by pass 6 Test12= 4.07D-14 8.33D-09 XBig12= 4.69D-06 3.87D-04. 12 vectors produced by pass 7 Test12= 4.07D-14 8.33D-09 XBig12= 7.02D-08 4.31D-05. 9 vectors produced by pass 8 Test12= 4.07D-14 8.33D-09 XBig12= 9.45D-10 5.68D-06. 3 vectors produced by pass 9 Test12= 4.07D-14 8.33D-09 XBig12= 8.44D-12 4.81D-07. 3 vectors produced by pass 10 Test12= 4.07D-14 8.33D-09 XBig12= 7.00D-14 3.43D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 111 with 12 vectors. Isotropic polarizability for W= 0.000000 93.83 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: Alpha Orbitals: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (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) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (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) Beta Orbitals: 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) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (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) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (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 2-A1. Alpha occ. eigenvalues -- -14.42780 -10.21071 -10.21071 -10.21071 -10.21069 Alpha occ. eigenvalues -- -0.97669 -0.71719 -0.71719 -0.71719 -0.60009 Alpha occ. eigenvalues -- -0.48999 -0.48999 -0.48999 -0.42258 -0.42258 Alpha occ. eigenvalues -- -0.38163 -0.38163 -0.38163 -0.37519 -0.37519 Alpha occ. eigenvalues -- -0.37519 -0.00102 Alpha virt. eigenvalues -- 0.10895 0.10895 0.10895 0.11339 0.15234 Alpha virt. eigenvalues -- 0.15234 0.15234 0.16906 0.16906 0.16906 Alpha virt. eigenvalues -- 0.17871 0.17871 0.21818 0.21818 0.21818 Alpha virt. eigenvalues -- 0.48673 0.48673 0.48673 0.48746 0.48746 Alpha virt. eigenvalues -- 0.55199 0.61956 0.61956 0.61956 0.75355 Alpha virt. eigenvalues -- 0.75355 0.75355 0.79948 0.79948 0.79948 Alpha virt. eigenvalues -- 0.85988 0.87039 0.87039 0.87039 0.90895 Alpha virt. eigenvalues -- 0.91472 0.91472 0.91472 0.92474 0.92474 Alpha virt. eigenvalues -- 0.95890 0.95890 0.95890 1.23625 1.23625 Alpha virt. eigenvalues -- 1.48140 1.48140 1.48140 1.51125 1.51125 Alpha virt. eigenvalues -- 1.51125 1.78189 1.81367 1.81367 1.81367 Alpha virt. eigenvalues -- 1.87611 1.87611 1.91514 1.91514 1.91514 Alpha virt. eigenvalues -- 1.99678 1.99678 1.99678 2.02109 2.03111 Alpha virt. eigenvalues -- 2.03111 2.03111 2.07313 2.07313 2.07313 Alpha virt. eigenvalues -- 2.07744 2.07744 2.10917 2.30591 2.30591 Alpha virt. eigenvalues -- 2.30591 2.44217 2.44217 2.44217 2.58630 Alpha virt. eigenvalues -- 2.58630 2.58630 2.59021 2.62840 2.62840 Alpha virt. eigenvalues -- 2.65771 2.65771 2.65771 2.82469 2.82469 Alpha virt. eigenvalues -- 2.82469 2.88477 2.88477 2.91055 2.91055 Alpha virt. eigenvalues -- 2.91055 3.14998 3.23052 3.23052 3.23052 Alpha virt. eigenvalues -- 3.37904 3.37904 3.37904 3.42571 3.42571 Alpha virt. eigenvalues -- 3.42571 3.47396 3.47396 4.14249 4.51219 Alpha virt. eigenvalues -- 4.52521 4.52521 4.52521 Beta occ. eigenvalues -- -14.42530 -10.20871 -10.20871 -10.20871 -10.20869 Beta occ. eigenvalues -- -0.97394 -0.71310 -0.71310 -0.71310 -0.59072 Beta occ. eigenvalues -- -0.48374 -0.48374 -0.48374 -0.42038 -0.42038 Beta occ. eigenvalues -- -0.37956 -0.37956 -0.37956 -0.37005 -0.37005 Beta occ. eigenvalues -- -0.37005 Beta virt. eigenvalues -- 0.05397 0.11761 0.11761 0.11761 0.11805 Beta virt. eigenvalues -- 0.15837 0.15837 0.15837 0.18145 0.18145 Beta virt. eigenvalues -- 0.18262 0.18262 0.18262 0.22204 0.22204 Beta virt. eigenvalues -- 0.22204 0.49111 0.49111 0.49214 0.49214 Beta virt. eigenvalues -- 0.49214 0.55892 0.62314 0.62314 0.62314 Beta virt. eigenvalues -- 0.75636 0.75636 0.75636 0.80020 0.80020 Beta virt. eigenvalues -- 0.80020 0.86675 0.87144 0.87144 0.87144 Beta virt. eigenvalues -- 0.91563 0.91890 0.91890 0.91890 0.92623 Beta virt. eigenvalues -- 0.92623 0.96632 0.96632 0.96632 1.24033 Beta virt. eigenvalues -- 1.24033 1.48344 1.48344 1.48344 1.51711 Beta virt. eigenvalues -- 1.51711 1.51711 1.78437 1.81818 1.81818 Beta virt. eigenvalues -- 1.81818 1.87754 1.87754 1.91682 1.91682 Beta virt. eigenvalues -- 1.91682 1.99836 1.99836 1.99836 2.02212 Beta virt. eigenvalues -- 2.03626 2.03626 2.03626 2.07471 2.07471 Beta virt. eigenvalues -- 2.07471 2.08084 2.08084 2.11584 2.30871 Beta virt. eigenvalues -- 2.30871 2.30871 2.44448 2.44448 2.44448 Beta virt. eigenvalues -- 2.59186 2.59186 2.59186 2.59714 2.62951 Beta virt. eigenvalues -- 2.62951 2.66121 2.66121 2.66121 2.82724 Beta virt. eigenvalues -- 2.82724 2.82724 2.88894 2.88894 2.91480 Beta virt. eigenvalues -- 2.91480 2.91480 3.15275 3.23370 3.23370 Beta virt. eigenvalues -- 3.23370 3.38168 3.38168 3.38168 3.42850 Beta virt. eigenvalues -- 3.42850 3.42850 3.47717 3.47717 4.14531 Beta virt. eigenvalues -- 4.51645 4.52962 4.52962 4.52962 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.42780 -10.21071 -10.21071 -10.21071 -10.21069 1 1 N 1S 0.99273 0.00000 0.00000 0.00000 -0.00007 2 2S 0.03463 0.00000 0.00000 0.00000 0.00042 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 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25 4XX 0.00010 -0.00444 -0.00435 -0.00435 -0.00458 26 4YY 0.00010 -0.00435 -0.00444 -0.00435 -0.00458 27 4ZZ 0.00010 -0.00435 -0.00435 -0.00444 -0.00458 28 4XY 0.00010 -0.00008 -0.00008 0.00002 0.00000 29 4XZ 0.00010 -0.00008 0.00002 -0.00008 0.00000 30 4YZ 0.00010 0.00002 -0.00008 -0.00008 0.00000 31 3 H 1S -0.00002 -0.00005 -0.00005 0.00014 -0.00015 32 2S -0.00004 0.00098 0.00098 0.00192 0.00103 33 3PX 0.00004 -0.00001 0.00008 0.00002 0.00004 34 3PY 0.00004 0.00008 -0.00001 0.00002 0.00004 35 3PZ 0.00002 -0.00010 -0.00010 -0.00010 -0.00004 36 4 H 1S -0.00002 0.00014 -0.00005 -0.00005 -0.00015 37 2S -0.00004 0.00192 0.00098 0.00098 0.00103 38 3PX 0.00002 -0.00010 -0.00010 -0.00010 -0.00004 39 3PY 0.00004 0.00002 -0.00001 0.00008 0.00004 40 3PZ 0.00004 0.00002 0.00008 -0.00001 0.00004 41 5 H 1S -0.00002 -0.00005 0.00014 -0.00005 -0.00015 42 2S -0.00004 0.00098 0.00192 0.00098 0.00103 43 3PX 0.00004 -0.00001 0.00002 0.00008 0.00004 44 3PY 0.00002 -0.00010 -0.00010 -0.00010 -0.00004 45 3PZ 0.00004 0.00008 0.00002 -0.00001 0.00004 46 6 C 1S -0.00001 -0.49654 -0.49654 0.49654 0.49637 47 2S -0.00005 -0.02510 -0.02510 0.02510 0.02429 48 2PX 0.00015 -0.00040 -0.00024 0.00024 0.00024 49 2PY 0.00015 -0.00024 -0.00040 0.00024 0.00024 50 2PZ -0.00015 0.00024 0.00024 -0.00040 -0.00024 51 3S -0.00015 0.00870 0.00870 -0.00870 -0.00549 52 3PX -0.00003 0.00166 0.00017 -0.00017 0.00005 53 3PY -0.00003 0.00017 0.00166 -0.00017 0.00005 54 3PZ 0.00003 -0.00017 -0.00017 0.00166 -0.00005 55 4XX 0.00010 0.00444 0.00435 -0.00435 -0.00458 56 4YY 0.00010 0.00435 0.00444 -0.00435 -0.00458 57 4ZZ 0.00010 0.00435 0.00435 -0.00444 -0.00458 58 4XY 0.00010 0.00008 0.00008 0.00002 0.00000 59 4XZ -0.00010 -0.00008 0.00002 0.00008 0.00000 60 4YZ -0.00010 0.00002 -0.00008 0.00008 0.00000 61 7 H 1S -0.00002 0.00005 -0.00014 -0.00005 -0.00015 62 2S -0.00004 -0.00098 -0.00192 0.00098 0.00103 63 3PX -0.00004 -0.00001 0.00002 -0.00008 -0.00004 64 3PY -0.00002 -0.00010 -0.00010 0.00010 0.00004 65 3PZ 0.00004 -0.00008 -0.00002 -0.00001 0.00004 66 8 H 1S -0.00002 0.00005 0.00005 0.00014 -0.00015 67 2S -0.00004 -0.00098 -0.00098 0.00192 0.00103 68 3PX -0.00004 -0.00001 0.00008 -0.00002 -0.00004 69 3PY -0.00004 0.00008 -0.00001 -0.00002 -0.00004 70 3PZ 0.00002 0.00010 0.00010 -0.00010 -0.00004 71 9 H 1S -0.00002 -0.00014 0.00005 -0.00005 -0.00015 72 2S -0.00004 -0.00192 -0.00098 0.00098 0.00103 73 3PX -0.00002 -0.00010 -0.00010 0.00010 0.00004 74 3PY -0.00004 0.00002 -0.00001 -0.00008 -0.00004 75 3PZ 0.00004 -0.00002 -0.00008 -0.00001 0.00004 76 10 C 1S -0.00001 -0.49654 0.49654 -0.49654 0.49637 77 2S -0.00005 -0.02510 0.02510 -0.02510 0.02429 78 2PX 0.00015 -0.00040 0.00024 -0.00024 0.00024 79 2PY -0.00015 0.00024 -0.00040 0.00024 -0.00024 80 2PZ 0.00015 -0.00024 0.00024 -0.00040 0.00024 81 3S -0.00015 0.00870 -0.00870 0.00870 -0.00549 82 3PX -0.00003 0.00166 -0.00017 0.00017 0.00005 83 3PY 0.00003 -0.00017 0.00166 -0.00017 -0.00005 84 3PZ -0.00003 0.00017 -0.00017 0.00166 0.00005 85 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0.00816 -0.00040 0.00040 60 4YZ -0.00148 -0.00709 0.00040 -0.00040 0.00816 61 7 H 1S -0.08079 -0.01909 -0.01803 -0.02825 0.02825 62 2S -0.09590 -0.36741 -0.61742 -0.42783 0.42783 63 3PX -0.00216 -0.00161 0.00180 0.00103 0.00442 64 3PY 0.00202 -0.00859 -0.00150 -0.00419 0.00419 65 3PZ -0.00124 0.00161 -0.00180 0.00442 0.00103 66 8 H 1S 0.07632 -0.01909 0.02825 0.01803 0.02825 67 2S 0.07275 -0.36741 0.42783 0.61742 0.42783 68 3PX 0.00282 -0.00161 -0.00103 -0.00180 0.00442 69 3PY 0.00282 -0.00161 0.00442 -0.00180 -0.00103 70 3PZ -0.00188 0.00859 -0.00419 -0.00150 -0.00419 71 9 H 1S -0.08079 -0.01909 0.02825 -0.02825 -0.01803 72 2S -0.09590 -0.36741 0.42783 -0.42783 -0.61742 73 3PX 0.00202 -0.00859 0.00419 -0.00419 -0.00150 74 3PY -0.00216 -0.00161 0.00442 0.00103 0.00180 75 3PZ -0.00124 0.00161 0.00103 0.00442 -0.00180 76 10 C 1S 0.00792 -0.04640 0.01467 -0.01467 -0.01467 77 2S -0.01779 0.07117 -0.03221 0.03221 0.03221 78 2PX -0.03738 -0.09542 0.00630 -0.00630 0.23201 79 2PY 0.03738 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-0.00150 -0.00419 -0.00419 100 3PZ -0.00124 -0.00161 -0.00180 0.00442 -0.00103 101 13 H 1S -0.07632 -0.01909 -0.02825 -0.01803 0.02825 102 2S -0.07275 -0.36741 -0.42783 -0.61742 0.42783 103 3PX -0.00282 -0.00161 0.00103 0.00180 0.00442 104 3PY 0.00282 0.00161 0.00442 -0.00180 0.00103 105 3PZ -0.00188 -0.00859 -0.00419 -0.00150 0.00419 106 14 C 1S 0.00792 -0.04640 -0.01467 -0.01467 0.01467 107 2S -0.01779 0.07117 0.03221 0.03221 -0.03221 108 2PX 0.03738 0.09542 0.00630 0.00630 0.23201 109 2PY -0.03738 -0.09542 0.23201 -0.00630 0.00630 110 2PZ -0.21375 -0.09542 -0.00630 0.23201 0.00630 111 3S -0.03857 0.62325 0.04060 0.04060 -0.04060 112 3PX 0.01469 0.23228 0.05974 0.05974 0.59909 113 3PY -0.01469 -0.23228 0.59909 -0.05974 0.05974 114 3PZ -0.08565 -0.23228 -0.05974 0.59909 0.05974 115 4XX -0.00156 -0.00629 -0.00269 -0.00269 -0.00026 116 4YY -0.00156 -0.00629 0.00026 -0.00269 0.00269 117 4ZZ 0.00345 -0.00629 -0.00269 0.00026 0.00269 118 4XY 0.01685 -0.00709 0.00040 0.00816 -0.00040 119 4XZ 0.00148 -0.00709 0.00816 0.00040 -0.00040 120 4YZ -0.00148 0.00709 -0.00040 -0.00040 0.00816 121 15 H 1S -0.07632 -0.01909 0.02825 -0.01803 -0.02825 122 2S -0.07275 -0.36741 0.42783 -0.61742 -0.42783 123 3PX 0.00282 0.00161 0.00103 -0.00180 0.00442 124 3PY -0.00282 -0.00161 0.00442 0.00180 0.00103 125 3PZ -0.00188 -0.00859 0.00419 -0.00150 -0.00419 126 16 H 1S 0.08079 -0.01909 0.02825 0.02825 0.01803 127 2S 0.09590 -0.36741 0.42783 0.42783 0.61742 128 3PX 0.00202 0.00859 -0.00419 -0.00419 -0.00150 129 3PY 0.00216 -0.00161 0.00442 -0.00103 -0.00180 130 3PZ -0.00124 -0.00161 -0.00103 0.00442 -0.00180 131 17 H 1S 0.08079 -0.01909 -0.01803 0.02825 -0.02825 132 2S 0.09590 -0.36741 -0.61742 0.42783 -0.42783 133 3PX -0.00216 0.00161 -0.00180 0.00103 0.00442 134 3PY -0.00202 -0.00859 -0.00150 0.00419 -0.00419 135 3PZ -0.00124 -0.00161 0.00180 0.00442 0.00103 26 27 28 29 30 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.11339 0.15234 0.15234 0.15234 0.16906 1 1 N 1S -0.15075 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-0.55395 0.58643 0.55395 -0.01840 63 3PX -0.00303 0.00014 -0.00360 -0.00209 -0.00439 64 3PY -0.00257 -0.00474 -0.00351 0.00474 0.00371 65 3PZ 0.00303 -0.00209 0.00360 0.00014 -0.00578 66 8 H 1S -0.00186 -0.06611 -0.00636 -0.00636 0.01981 67 2S 0.32143 -0.58643 0.55395 0.55395 -0.01840 68 3PX -0.00303 0.00360 -0.00014 -0.00209 -0.00439 69 3PY -0.00303 0.00360 -0.00209 -0.00014 0.00578 70 3PZ 0.00257 -0.00351 -0.00474 -0.00474 -0.00371 71 9 H 1S -0.00186 0.00636 -0.00636 0.06611 0.05168 72 2S 0.32143 -0.55395 0.55395 0.58643 0.58541 73 3PX -0.00257 -0.00474 0.00474 -0.00351 0.00849 74 3PY -0.00303 0.00014 -0.00209 -0.00360 0.00412 75 3PZ 0.00303 -0.00209 0.00014 0.00360 -0.00412 76 10 C 1S 0.07447 0.08523 -0.08523 0.08523 -0.00832 77 2S -0.09271 -0.11280 0.11280 -0.11280 -0.00238 78 2PX -0.08167 -0.00646 0.00646 0.05579 0.06104 79 2PY 0.08167 0.00646 0.05579 0.00646 -0.13767 80 2PZ -0.08167 0.05579 0.00646 -0.00646 0.13767 81 3S -1.05781 -1.35195 1.35195 -1.35195 0.16917 82 3PX -0.24515 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135 3PZ 0.16530 0.27896 0.28707 0.26400 -0.01387 126 127 128 129 130 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 3.42571 3.42571 3.42571 3.47396 3.47396 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX -0.03503 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.03503 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.03503 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.60707 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.60707 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.60707 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.11002 0.01249 11 4YY 0.00000 0.00000 0.00000 0.04420 -0.10153 12 4ZZ 0.00000 0.00000 0.00000 0.06583 0.08904 13 4XY 0.00000 0.00000 0.34674 0.00000 0.00000 14 4XZ 0.00000 0.34674 0.00000 0.00000 0.00000 15 4YZ 0.34674 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.01191 0.01191 0.01191 0.00000 0.00000 17 2S 0.05668 0.05668 0.05668 0.00000 0.00000 18 2PX 0.39222 -0.08777 -0.08777 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4XY 0.00000 0.06992 0.18536 -0.06992 -0.15318 119 4XZ -0.15928 0.18536 0.06992 -0.06992 -0.15318 120 4YZ -0.15928 -0.06992 -0.06992 0.18536 0.15318 121 15 H 1S 0.00000 -0.04109 -0.09786 0.04109 0.03388 122 2S 0.00000 0.11767 -0.13353 -0.11767 -0.08434 123 3PX 0.12036 0.02822 0.18750 -0.11570 -0.11896 124 3PY 0.12036 -0.11570 -0.18750 0.02822 0.11896 125 3PZ 0.00000 -0.22099 -0.27983 0.22099 0.25533 126 16 H 1S 0.04394 -0.04109 -0.04109 0.09786 0.03388 127 2S -0.30346 0.11767 0.11767 0.13353 -0.08434 128 3PX 0.19741 0.22099 0.22099 -0.27983 -0.25533 129 3PY -0.11524 -0.11570 -0.02822 0.18750 0.11896 130 3PZ -0.21652 -0.02822 -0.11570 0.18750 0.11896 131 17 H 1S -0.04394 -0.09786 -0.04109 0.04109 0.03388 132 2S 0.30346 -0.13353 0.11767 -0.11767 -0.08434 133 3PX -0.11524 0.18750 0.02822 -0.11570 -0.11896 134 3PY 0.19741 -0.27983 -0.22099 0.22099 0.25533 135 3PZ 0.21652 -0.18750 -0.11570 0.02822 0.11896 106 107 108 109 110 (E)--V (E)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 2.62951 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0.03392 -0.00622 0.05457 -0.04917 0.04917 62 2S -0.29150 0.05346 0.34337 -0.00698 0.00698 63 3PX -0.08238 0.26411 0.07934 0.17571 0.20698 64 3PY -0.00400 0.00073 -0.01024 0.08488 -0.08488 65 3PZ 0.17074 0.21769 -0.07934 0.20698 0.17571 66 8 H 1S -0.01157 0.03248 0.04917 -0.05457 0.04917 67 2S 0.09945 -0.27917 0.00698 -0.34337 0.00698 68 3PX 0.27389 -0.03902 -0.17571 -0.07934 0.20698 69 3PY -0.18753 -0.20340 0.20698 -0.07934 -0.17571 70 3PZ -0.00136 0.00383 0.08488 -0.01024 0.08488 71 9 H 1S -0.02235 -0.02626 0.04917 -0.04917 0.05457 72 2S 0.19204 0.22571 0.00698 -0.00698 0.34337 73 3PX 0.00264 0.00310 -0.08488 0.08488 -0.01024 74 3PY -0.10315 0.25671 0.20698 0.17571 0.07934 75 3PZ -0.26992 0.06071 0.17571 0.20698 -0.07934 76 10 C 1S 0.00000 0.00000 -0.04496 0.04496 0.04496 77 2S 0.00000 0.00000 -0.18135 0.18135 0.18135 78 2PX -0.06274 -0.07374 0.07188 -0.07188 -0.02789 79 2PY -0.09524 0.01747 -0.02789 0.07188 0.07188 80 2PZ -0.03249 0.09121 0.07188 -0.02789 -0.07188 81 3S 0.00000 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2PZ 0.80732 0.40268 0.40465 -0.00197 6 3S 0.84132 0.39468 0.44664 -0.05197 7 3PX 0.40804 0.20297 0.20507 -0.00211 8 3PY 0.40804 0.20297 0.20507 -0.00211 9 3PZ 0.40804 0.20297 0.20507 -0.00211 10 4XX -0.00596 -0.00341 -0.00255 -0.00087 11 4YY -0.00596 -0.00341 -0.00255 -0.00087 12 4ZZ -0.00596 -0.00341 -0.00255 -0.00087 13 4XY 0.01194 0.00594 0.00600 -0.00006 14 4XZ 0.01194 0.00594 0.00600 -0.00006 15 4YZ 0.01194 0.00594 0.00600 -0.00006 16 2 C 1S 1.99216 0.99614 0.99602 0.00012 17 2S 0.69924 0.35486 0.34439 0.01047 18 2PX 0.68516 0.34932 0.33583 0.01349 19 2PY 0.68516 0.34932 0.33583 0.01349 20 2PZ 0.68516 0.34932 0.33583 0.01349 21 3S 0.54575 0.25327 0.29249 -0.03922 22 3PX 0.28623 0.15575 0.13048 0.02528 23 3PY 0.28623 0.15575 0.13048 0.02528 24 3PZ 0.28623 0.15575 0.13048 0.02528 25 4XX -0.01216 -0.00632 -0.00584 -0.00048 26 4YY -0.01216 -0.00632 -0.00584 -0.00048 27 4ZZ -0.01216 -0.00632 -0.00584 -0.00048 28 4XY 0.01187 0.00611 0.00575 0.00036 29 4XZ 0.01187 0.00611 0.00575 0.00036 30 4YZ 0.01187 0.00611 0.00575 0.00036 31 3 H 1S 0.52146 0.25989 0.26157 -0.00167 32 2S 0.39098 0.22471 0.16627 0.05844 33 3PX 0.00369 0.00182 0.00186 -0.00004 34 3PY 0.00369 0.00182 0.00186 -0.00004 35 3PZ 0.00506 0.00309 0.00196 0.00113 36 4 H 1S 0.52146 0.25989 0.26157 -0.00167 37 2S 0.39098 0.22471 0.16627 0.05844 38 3PX 0.00506 0.00309 0.00196 0.00113 39 3PY 0.00369 0.00182 0.00186 -0.00004 40 3PZ 0.00369 0.00182 0.00186 -0.00004 41 5 H 1S 0.52146 0.25989 0.26157 -0.00167 42 2S 0.39098 0.22471 0.16627 0.05844 43 3PX 0.00369 0.00182 0.00186 -0.00004 44 3PY 0.00506 0.00309 0.00196 0.00113 45 3PZ 0.00369 0.00182 0.00186 -0.00004 46 6 C 1S 1.99216 0.99614 0.99602 0.00012 47 2S 0.69924 0.35486 0.34439 0.01047 48 2PX 0.68516 0.34932 0.33583 0.01349 49 2PY 0.68516 0.34932 0.33583 0.01349 50 2PZ 0.68516 0.34932 0.33583 0.01349 51 3S 0.54575 0.25327 0.29249 -0.03922 52 3PX 0.28623 0.15575 0.13048 0.02528 53 3PY 0.28623 0.15575 0.13048 0.02528 54 3PZ 0.28623 0.15575 0.13048 0.02528 55 4XX -0.01216 -0.00632 -0.00584 -0.00048 56 4YY -0.01216 -0.00632 -0.00584 -0.00048 57 4ZZ -0.01216 -0.00632 -0.00584 -0.00048 58 4XY 0.01187 0.00611 0.00575 0.00036 59 4XZ 0.01187 0.00611 0.00575 0.00036 60 4YZ 0.01187 0.00611 0.00575 0.00036 61 7 H 1S 0.52146 0.25989 0.26157 -0.00167 62 2S 0.39098 0.22471 0.16627 0.05844 63 3PX 0.00369 0.00182 0.00186 -0.00004 64 3PY 0.00506 0.00309 0.00196 0.00113 65 3PZ 0.00369 0.00182 0.00186 -0.00004 66 8 H 1S 0.52146 0.25989 0.26157 -0.00167 67 2S 0.39098 0.22471 0.16627 0.05844 68 3PX 0.00369 0.00182 0.00186 -0.00004 69 3PY 0.00369 0.00182 0.00186 -0.00004 70 3PZ 0.00506 0.00309 0.00196 0.00113 71 9 H 1S 0.52146 0.25989 0.26157 -0.00167 72 2S 0.39098 0.22471 0.16627 0.05844 73 3PX 0.00506 0.00309 0.00196 0.00113 74 3PY 0.00369 0.00182 0.00186 -0.00004 75 3PZ 0.00369 0.00182 0.00186 -0.00004 76 10 C 1S 1.99216 0.99614 0.99602 0.00012 77 2S 0.69924 0.35486 0.34439 0.01047 78 2PX 0.68516 0.34932 0.33583 0.01349 79 2PY 0.68516 0.34932 0.33583 0.01349 80 2PZ 0.68516 0.34932 0.33583 0.01349 81 3S 0.54575 0.25327 0.29249 -0.03922 82 3PX 0.28623 0.15575 0.13048 0.02528 83 3PY 0.28623 0.15575 0.13048 0.02528 84 3PZ 0.28623 0.15575 0.13048 0.02528 85 4XX -0.01216 -0.00632 -0.00584 -0.00048 86 4YY -0.01216 -0.00632 -0.00584 -0.00048 87 4ZZ -0.01216 -0.00632 -0.00584 -0.00048 88 4XY 0.01187 0.00611 0.00575 0.00036 89 4XZ 0.01187 0.00611 0.00575 0.00036 90 4YZ 0.01187 0.00611 0.00575 0.00036 91 11 H 1S 0.52146 0.25989 0.26157 -0.00167 92 2S 0.39098 0.22471 0.16627 0.05844 93 3PX 0.00506 0.00309 0.00196 0.00113 94 3PY 0.00369 0.00182 0.00186 -0.00004 95 3PZ 0.00369 0.00182 0.00186 -0.00004 96 12 H 1S 0.52146 0.25989 0.26157 -0.00167 97 2S 0.39098 0.22471 0.16627 0.05844 98 3PX 0.00369 0.00182 0.00186 -0.00004 99 3PY 0.00506 0.00309 0.00196 0.00113 100 3PZ 0.00369 0.00182 0.00186 -0.00004 101 13 H 1S 0.52146 0.25989 0.26157 -0.00167 102 2S 0.39098 0.22471 0.16627 0.05844 103 3PX 0.00369 0.00182 0.00186 -0.00004 104 3PY 0.00369 0.00182 0.00186 -0.00004 105 3PZ 0.00506 0.00309 0.00196 0.00113 106 14 C 1S 1.99216 0.99614 0.99602 0.00012 107 2S 0.69924 0.35486 0.34439 0.01047 108 2PX 0.68516 0.34932 0.33583 0.01349 109 2PY 0.68516 0.34932 0.33583 0.01349 110 2PZ 0.68516 0.34932 0.33583 0.01349 111 3S 0.54575 0.25327 0.29249 -0.03922 112 3PX 0.28623 0.15575 0.13048 0.02528 113 3PY 0.28623 0.15575 0.13048 0.02528 114 3PZ 0.28623 0.15575 0.13048 0.02528 115 4XX -0.01216 -0.00632 -0.00584 -0.00048 116 4YY -0.01216 -0.00632 -0.00584 -0.00048 117 4ZZ -0.01216 -0.00632 -0.00584 -0.00048 118 4XY 0.01187 0.00611 0.00575 0.00036 119 4XZ 0.01187 0.00611 0.00575 0.00036 120 4YZ 0.01187 0.00611 0.00575 0.00036 121 15 H 1S 0.52146 0.25989 0.26157 -0.00167 122 2S 0.39098 0.22471 0.16627 0.05844 123 3PX 0.00369 0.00182 0.00186 -0.00004 124 3PY 0.00369 0.00182 0.00186 -0.00004 125 3PZ 0.00506 0.00309 0.00196 0.00113 126 16 H 1S 0.52146 0.25989 0.26157 -0.00167 127 2S 0.39098 0.22471 0.16627 0.05844 128 3PX 0.00506 0.00309 0.00196 0.00113 129 3PY 0.00369 0.00182 0.00186 -0.00004 130 3PZ 0.00369 0.00182 0.00186 -0.00004 131 17 H 1S 0.52146 0.25989 0.26157 -0.00167 132 2S 0.39098 0.22471 0.16627 0.05844 133 3PX 0.00369 0.00182 0.00186 -0.00004 134 3PY 0.00506 0.00309 0.00196 0.00113 135 3PZ 0.00369 0.00182 0.00186 -0.00004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.508481 0.268198 -0.106788 -0.106788 -0.106788 0.268198 2 C 0.268198 5.484675 0.187988 0.187988 0.187988 -0.048051 3 H -0.106788 0.187988 0.701766 0.026767 0.026767 0.008558 4 H -0.106788 0.187988 0.026767 0.701766 0.026767 -0.007983 5 H -0.106788 0.187988 0.026767 0.026767 0.701766 -0.007983 6 C 0.268198 -0.048051 0.008558 -0.007983 -0.007983 5.484675 7 H -0.106788 -0.007983 0.002921 0.031883 0.009878 0.187988 8 H -0.106788 0.008558 0.000564 0.002921 0.002921 0.187988 9 H -0.106788 -0.007983 0.002921 0.009878 0.031883 0.187988 10 C 0.268198 -0.048051 -0.007983 -0.007983 0.008558 -0.048051 11 H -0.106788 -0.007983 0.031883 0.009878 0.002921 0.008558 12 H -0.106788 0.008558 0.002921 0.002921 0.000564 -0.007983 13 H -0.106788 -0.007983 0.009878 0.031883 0.002921 -0.007983 14 C 0.268198 -0.048051 -0.007983 0.008558 -0.007983 -0.048051 15 H -0.106788 -0.007983 0.009878 0.002921 0.031883 -0.007983 16 H -0.106788 0.008558 0.002921 0.000564 0.002921 -0.007983 17 H -0.106788 -0.007983 0.031883 0.002921 0.009878 0.008558 7 8 9 10 11 12 1 N -0.106788 -0.106788 -0.106788 0.268198 -0.106788 -0.106788 2 C -0.007983 0.008558 -0.007983 -0.048051 -0.007983 0.008558 3 H 0.002921 0.000564 0.002921 -0.007983 0.031883 0.002921 4 H 0.031883 0.002921 0.009878 -0.007983 0.009878 0.002921 5 H 0.009878 0.002921 0.031883 0.008558 0.002921 0.000564 6 C 0.187988 0.187988 0.187988 -0.048051 0.008558 -0.007983 7 H 0.701766 0.026767 0.026767 -0.007983 0.002921 0.009878 8 H 0.026767 0.701766 0.026767 -0.007983 0.002921 0.031883 9 H 0.026767 0.026767 0.701766 0.008558 0.000564 0.002921 10 C -0.007983 -0.007983 0.008558 5.484675 0.187988 0.187988 11 H 0.002921 0.002921 0.000564 0.187988 0.701766 0.026767 12 H 0.009878 0.031883 0.002921 0.187988 0.026767 0.701766 13 H 0.031883 0.009878 0.002921 0.187988 0.026767 0.026767 14 C 0.008558 -0.007983 -0.007983 -0.048051 -0.007983 -0.007983 15 H 0.002921 0.009878 0.031883 0.008558 0.002921 0.002921 16 H 0.002921 0.031883 0.009878 -0.007983 0.009878 0.031883 17 H 0.000564 0.002921 0.002921 -0.007983 0.031883 0.009878 13 14 15 16 17 1 N -0.106788 0.268198 -0.106788 -0.106788 -0.106788 2 C -0.007983 -0.048051 -0.007983 0.008558 -0.007983 3 H 0.009878 -0.007983 0.009878 0.002921 0.031883 4 H 0.031883 0.008558 0.002921 0.000564 0.002921 5 H 0.002921 -0.007983 0.031883 0.002921 0.009878 6 C -0.007983 -0.048051 -0.007983 -0.007983 0.008558 7 H 0.031883 0.008558 0.002921 0.002921 0.000564 8 H 0.009878 -0.007983 0.009878 0.031883 0.002921 9 H 0.002921 -0.007983 0.031883 0.009878 0.002921 10 C 0.187988 -0.048051 0.008558 -0.007983 -0.007983 11 H 0.026767 -0.007983 0.002921 0.009878 0.031883 12 H 0.026767 -0.007983 0.002921 0.031883 0.009878 13 H 0.701766 0.008558 0.000564 0.002921 0.002921 14 C 0.008558 5.484675 0.187988 0.187988 0.187988 15 H 0.000564 0.187988 0.701766 0.026767 0.026767 16 H 0.002921 0.187988 0.026767 0.701766 0.026767 17 H 0.002921 0.187988 0.026767 0.026767 0.701766 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 N 0.787280 0.010019 -0.072528 -0.072528 -0.072528 0.010019 2 C 0.010019 0.714923 -0.202326 -0.202326 -0.202326 -0.005478 3 H -0.072528 -0.202326 0.145644 0.051338 0.051338 0.004301 4 H -0.072528 -0.202326 0.051338 0.145644 0.051338 -0.004524 5 H -0.072528 -0.202326 0.051338 0.051338 0.145644 -0.004524 6 C 0.010019 -0.005478 0.004301 -0.004524 -0.004524 0.714923 7 H -0.072528 -0.004524 0.002922 0.028026 0.010267 -0.202326 8 H -0.072528 0.004301 0.000829 0.002922 0.002922 -0.202326 9 H -0.072528 -0.004524 0.002922 0.010267 0.028026 -0.202326 10 C 0.010019 -0.005478 -0.004524 -0.004524 0.004301 -0.005478 11 H -0.072528 -0.004524 0.028026 0.010267 0.002922 0.004301 12 H -0.072528 0.004301 0.002922 0.002922 0.000829 -0.004524 13 H -0.072528 -0.004524 0.010267 0.028026 0.002922 -0.004524 14 C 0.010019 -0.005478 -0.004524 0.004301 -0.004524 -0.005478 15 H -0.072528 -0.004524 0.010267 0.002922 0.028026 -0.004524 16 H -0.072528 0.004301 0.002922 0.000829 0.002922 -0.004524 17 H -0.072528 -0.004524 0.028026 0.002922 0.010267 0.004301 7 8 9 10 11 12 1 N -0.072528 -0.072528 -0.072528 0.010019 -0.072528 -0.072528 2 C -0.004524 0.004301 -0.004524 -0.005478 -0.004524 0.004301 3 H 0.002922 0.000829 0.002922 -0.004524 0.028026 0.002922 4 H 0.028026 0.002922 0.010267 -0.004524 0.010267 0.002922 5 H 0.010267 0.002922 0.028026 0.004301 0.002922 0.000829 6 C -0.202326 -0.202326 -0.202326 -0.005478 0.004301 -0.004524 7 H 0.145644 0.051338 0.051338 -0.004524 0.002922 0.010267 8 H 0.051338 0.145644 0.051338 -0.004524 0.002922 0.028026 9 H 0.051338 0.051338 0.145644 0.004301 0.000829 0.002922 10 C -0.004524 -0.004524 0.004301 0.714923 -0.202326 -0.202326 11 H 0.002922 0.002922 0.000829 -0.202326 0.145644 0.051338 12 H 0.010267 0.028026 0.002922 -0.202326 0.051338 0.145644 13 H 0.028026 0.010267 0.002922 -0.202326 0.051338 0.051338 14 C 0.004301 -0.004524 -0.004524 -0.005478 -0.004524 -0.004524 15 H 0.002922 0.010267 0.028026 0.004301 0.002922 0.002922 16 H 0.002922 0.028026 0.010267 -0.004524 0.010267 0.028026 17 H 0.000829 0.002922 0.002922 -0.004524 0.028026 0.010267 13 14 15 16 17 1 N -0.072528 0.010019 -0.072528 -0.072528 -0.072528 2 C -0.004524 -0.005478 -0.004524 0.004301 -0.004524 3 H 0.010267 -0.004524 0.010267 0.002922 0.028026 4 H 0.028026 0.004301 0.002922 0.000829 0.002922 5 H 0.002922 -0.004524 0.028026 0.002922 0.010267 6 C -0.004524 -0.005478 -0.004524 -0.004524 0.004301 7 H 0.028026 0.004301 0.002922 0.002922 0.000829 8 H 0.010267 -0.004524 0.010267 0.028026 0.002922 9 H 0.002922 -0.004524 0.028026 0.010267 0.002922 10 C -0.202326 -0.005478 0.004301 -0.004524 -0.004524 11 H 0.051338 -0.004524 0.002922 0.010267 0.028026 12 H 0.051338 -0.004524 0.002922 0.028026 0.010267 13 H 0.145644 0.004301 0.000829 0.002922 0.002922 14 C 0.004301 0.714923 -0.202326 -0.202326 -0.202326 15 H 0.000829 -0.202326 0.145644 0.051338 0.051338 16 H 0.002922 -0.202326 0.051338 0.145644 0.051338 17 H 0.002922 -0.202326 0.051338 0.051338 0.145644 Mulliken charges and spin densities: 1 2 1 N -0.299811 -0.042980 2 C -0.150456 0.087287 3 H 0.075136 0.057819 4 H 0.075136 0.057819 5 H 0.075136 0.057819 6 C -0.150456 0.087287 7 H 0.075136 0.057819 8 H 0.075136 0.057819 9 H 0.075136 0.057819 10 C -0.150456 0.087287 11 H 0.075136 0.057819 12 H 0.075136 0.057819 13 H 0.075136 0.057819 14 C -0.150456 0.087287 15 H 0.075136 0.057819 16 H 0.075136 0.057819 17 H 0.075136 0.057819 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.299811 -0.042980 2 C 0.074953 0.260745 6 C 0.074953 0.260745 10 C 0.074953 0.260745 14 C 0.074953 0.260745 APT charges: 1 1 N -0.039687 2 C 0.152133 3 H -0.047404 4 H -0.047404 5 H -0.047404 6 C 0.152133 7 H -0.047404 8 H -0.047404 9 H -0.047404 10 C 0.152133 11 H -0.047404 12 H -0.047404 13 H -0.047404 14 C 0.152133 15 H -0.047404 16 H -0.047404 17 H -0.047404 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.039687 2 C 0.009922 6 C 0.009922 10 C 0.009922 14 C 0.009922 Electronic spatial extent (au): = 474.0287 Charge= 0.0000 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= -37.1145 YY= -37.1145 ZZ= -37.1145 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= 0.1831 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -230.0819 YYYY= -230.0819 ZZZZ= -230.0819 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -75.4867 XXZZ= -75.4867 YYZZ= -75.4867 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.118260352650D+02 E-N=-9.181040745429D+02 KE= 2.122558254793D+02 Symmetry A KE= 8.710292327619D+01 Symmetry B1 KE= 4.171763406769D+01 Symmetry B2 KE= 4.171763406769D+01 Symmetry B3 KE= 4.171763406769D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.427800 21.960838 2 (T2)--O -10.210707 15.885363 3 (T2)--O -10.210707 15.885363 4 (T2)--O -10.210707 15.885363 5 (A1)--O -10.210692 15.881291 6 (A1)--O -0.976688 1.750134 7 (T2)--O -0.717195 1.397432 8 (T2)--O -0.717195 1.397432 9 (T2)--O -0.717195 1.397432 10 (A1)--O -0.600088 1.485343 11 (T2)--O -0.489990 1.138906 12 (T2)--O -0.489990 1.138906 13 (T2)--O -0.489990 1.138906 14 (E)--O -0.422584 0.979558 15 (E)--O -0.422584 0.979558 16 (T1)--O -0.381634 1.096335 17 (T1)--O -0.381634 1.096335 18 (T1)--O -0.381634 1.096335 19 (T2)--O -0.375194 1.340157 20 (T2)--O -0.375194 1.340157 21 (T2)--O -0.375194 1.340157 22 (A1)--O -0.001018 1.037081 23 (T2)--V 0.108948 1.030707 24 (T2)--V 0.108948 1.030707 25 (T2)--V 0.108948 1.030707 26 (A1)--V 0.113389 1.930547 27 (T2)--V 0.152341 1.313102 28 (T2)--V 0.152341 1.313102 29 (T2)--V 0.152341 1.313102 30 (T2)--V 0.169056 1.491066 31 (T2)--V 0.169056 1.491066 32 (T2)--V 0.169056 1.491066 33 (E)--V 0.178712 0.912506 34 (E)--V 0.178712 0.912506 35 (T1)--V 0.218177 1.053571 36 (T1)--V 0.218177 1.053571 37 (T1)--V 0.218177 1.053571 38 (T2)--V 0.486732 1.949575 39 (T2)--V 0.486732 1.949575 40 (T2)--V 0.486732 1.949575 41 (E)--V 0.487464 1.607960 42 (E)--V 0.487464 1.607960 43 (A1)--V 0.551993 2.533958 44 (T2)--V 0.619564 1.801898 45 (T2)--V 0.619564 1.801898 46 (T2)--V 0.619564 1.801898 47 (T2)--V 0.753552 2.680871 48 (T2)--V 0.753552 2.680871 49 (T2)--V 0.753552 2.680871 50 (T1)--V 0.799483 2.114073 51 (T1)--V 0.799483 2.114073 52 (T1)--V 0.799483 2.114073 53 (A1)--V 0.859876 2.508212 54 (T1)--V 0.870391 2.133974 55 (T1)--V 0.870391 2.133974 56 (T1)--V 0.870391 2.133974 57 (A1)--V 0.908951 1.954807 58 (T2)--V 0.914724 2.560178 59 (T2)--V 0.914724 2.560178 60 (T2)--V 0.914724 2.560178 61 (E)--V 0.924742 2.466456 62 (E)--V 0.924742 2.466456 63 (T2)--V 0.958897 2.492027 64 (T2)--V 0.958897 2.492027 65 (T2)--V 0.958897 2.492027 66 (E)--V 1.236250 2.337473 67 (E)--V 1.236250 2.337473 68 (T2)--V 1.481402 2.491726 69 (T2)--V 1.481402 2.491726 70 (T2)--V 1.481402 2.491726 71 (T1)--V 1.511254 2.562280 72 (T1)--V 1.511254 2.562280 73 (T1)--V 1.511254 2.562280 74 (A1)--V 1.781891 3.247182 75 (T2)--V 1.813671 3.247657 76 (T2)--V 1.813671 3.247657 77 (T2)--V 1.813671 3.247657 78 (E)--V 1.876106 2.968309 79 (E)--V 1.876106 2.968309 80 (T2)--V 1.915138 3.216679 81 (T2)--V 1.915138 3.216679 82 (T2)--V 1.915138 3.216679 83 (T1)--V 1.996780 2.923590 84 (T1)--V 1.996780 2.923590 85 (T1)--V 1.996780 2.923590 86 (A2)--V 2.021087 2.818004 87 (T2)--V 2.031110 3.213230 88 (T2)--V 2.031110 3.213230 89 (T2)--V 2.031110 3.213230 90 (T1)--V 2.073128 3.083496 91 (T1)--V 2.073128 3.083496 92 (T1)--V 2.073128 3.083496 93 (E)--V 2.077436 3.112415 94 (E)--V 2.077436 3.112415 95 (A1)--V 2.109166 3.706148 96 (T2)--V 2.305914 3.434307 97 (T2)--V 2.305914 3.434307 98 (T2)--V 2.305914 3.434307 99 (T1)--V 2.442171 3.385378 100 (T1)--V 2.442171 3.385378 101 (T1)--V 2.442171 3.385378 102 (T2)--V 2.586300 3.512246 103 (T2)--V 2.586300 3.512246 104 (T2)--V 2.586300 3.512246 105 (A1)--V 2.590215 3.490716 106 (E)--V 2.628401 3.671273 107 (E)--V 2.628401 3.671273 108 (T2)--V 2.657714 3.807863 109 (T2)--V 2.657714 3.807863 110 (T2)--V 2.657714 3.807863 111 (T1)--V 2.824691 3.748157 112 (T1)--V 2.824691 3.748157 113 (T1)--V 2.824691 3.748157 114 (E)--V 2.884770 3.989139 115 (E)--V 2.884770 3.989139 116 (T2)--V 2.910550 4.135383 117 (T2)--V 2.910550 4.135383 118 (T2)--V 2.910550 4.135383 119 (A1)--V 3.149976 4.871451 120 (T2)--V 3.230517 4.938183 121 (T2)--V 3.230517 4.938183 122 (T2)--V 3.230517 4.938183 123 (T1)--V 3.379040 5.015275 124 (T1)--V 3.379040 5.015275 125 (T1)--V 3.379040 5.015275 126 (T2)--V 3.425709 5.053022 127 (T2)--V 3.425709 5.053022 128 (T2)--V 3.425709 5.053022 129 (E)--V 3.473958 5.080865 130 (E)--V 3.473958 5.080865 131 (A1)--V 4.142487 10.357870 132 (A1)--V 4.512186 10.178362 133 (T2)--V 4.525212 10.114357 134 (T2)--V 4.525212 10.114357 135 (T2)--V 4.525212 10.114357 Orbital energies and kinetic energies (beta): 1 2 1 (A1)--O -14.425301 21.959407 2 (T2)--O -10.208710 15.886701 3 (T2)--O -10.208710 15.886701 4 (T2)--O -10.208710 15.886701 5 (A1)--O -10.208691 15.882560 6 (A1)--O -0.973938 1.742140 7 (T2)--O -0.713099 1.397267 8 (T2)--O -0.713099 1.397267 9 (T2)--O -0.713099 1.397267 10 (A1)--O -0.590722 1.480207 11 (T2)--O -0.483742 1.132625 12 (T2)--O -0.483742 1.132625 13 (T2)--O -0.483742 1.132625 14 (E)--O -0.420375 0.982404 15 (E)--O -0.420375 0.982404 16 (T1)--O -0.379560 1.098304 17 (T1)--O -0.379560 1.098304 18 (T1)--O -0.379560 1.098304 19 (T2)--O -0.370046 1.344544 20 (T2)--O -0.370046 1.344544 21 (T2)--O -0.370046 1.344544 22 (A1)--V 0.053975 0.991965 23 (T2)--V 0.117614 1.036452 24 (T2)--V 0.117614 1.036452 25 (T2)--V 0.117614 1.036452 26 (A1)--V 0.118050 1.957771 27 (T2)--V 0.158369 1.443452 28 (T2)--V 0.158369 1.443452 29 (T2)--V 0.158369 1.443452 30 (E)--V 0.181447 0.912121 31 (E)--V 0.181447 0.912121 32 (T2)--V 0.182621 1.340901 33 (T2)--V 0.182621 1.340901 34 (T2)--V 0.182621 1.340901 35 (T1)--V 0.222044 1.053078 36 (T1)--V 0.222044 1.053078 37 (T1)--V 0.222044 1.053078 38 (E)--V 0.491110 1.605037 39 (E)--V 0.491110 1.605037 40 (T2)--V 0.492136 1.952264 41 (T2)--V 0.492136 1.952264 42 (T2)--V 0.492136 1.952264 43 (A1)--V 0.558920 2.552781 44 (T2)--V 0.623139 1.798183 45 (T2)--V 0.623139 1.798183 46 (T2)--V 0.623139 1.798183 47 (T2)--V 0.756359 2.680210 48 (T2)--V 0.756359 2.680210 49 (T2)--V 0.756359 2.680210 50 (T1)--V 0.800196 2.110055 51 (T1)--V 0.800196 2.110055 52 (T1)--V 0.800196 2.110055 53 (A1)--V 0.866746 2.479897 54 (T1)--V 0.871445 2.135167 55 (T1)--V 0.871445 2.135167 56 (T1)--V 0.871445 2.135167 57 (A1)--V 0.915632 1.989261 58 (T2)--V 0.918895 2.566733 59 (T2)--V 0.918895 2.566733 60 (T2)--V 0.918895 2.566733 61 (E)--V 0.926233 2.466204 62 (E)--V 0.926233 2.466204 63 (T2)--V 0.966325 2.504173 64 (T2)--V 0.966325 2.504173 65 (T2)--V 0.966325 2.504173 66 (E)--V 1.240331 2.339121 67 (E)--V 1.240331 2.339121 68 (T2)--V 1.483436 2.490320 69 (T2)--V 1.483436 2.490320 70 (T2)--V 1.483436 2.490320 71 (T1)--V 1.517114 2.562697 72 (T1)--V 1.517114 2.562697 73 (T1)--V 1.517114 2.562697 74 (A1)--V 1.784373 3.247242 75 (T2)--V 1.818180 3.244919 76 (T2)--V 1.818180 3.244919 77 (T2)--V 1.818180 3.244919 78 (E)--V 1.877544 2.967717 79 (E)--V 1.877544 2.967717 80 (T2)--V 1.916823 3.215900 81 (T2)--V 1.916823 3.215900 82 (T2)--V 1.916823 3.215900 83 (T1)--V 1.998361 2.921182 84 (T1)--V 1.998361 2.921182 85 (T1)--V 1.998361 2.921182 86 (A2)--V 2.022117 2.818004 87 (T2)--V 2.036256 3.216182 88 (T2)--V 2.036256 3.216182 89 (T2)--V 2.036256 3.216182 90 (T1)--V 2.074709 3.086025 91 (T1)--V 2.074709 3.086025 92 (T1)--V 2.074709 3.086025 93 (E)--V 2.080840 3.111373 94 (E)--V 2.080840 3.111373 95 (A1)--V 2.115836 3.707415 96 (T2)--V 2.308712 3.431692 97 (T2)--V 2.308712 3.431692 98 (T2)--V 2.308712 3.431692 99 (T1)--V 2.444481 3.385030 100 (T1)--V 2.444481 3.385030 101 (T1)--V 2.444481 3.385030 102 (T2)--V 2.591857 3.508101 103 (T2)--V 2.591857 3.508101 104 (T2)--V 2.591857 3.508101 105 (A1)--V 2.597135 3.492142 106 (E)--V 2.629514 3.671097 107 (E)--V 2.629514 3.671097 108 (T2)--V 2.661214 3.812903 109 (T2)--V 2.661214 3.812903 110 (T2)--V 2.661214 3.812903 111 (T1)--V 2.827235 3.748821 112 (T1)--V 2.827235 3.748821 113 (T1)--V 2.827235 3.748821 114 (E)--V 2.888940 3.989656 115 (E)--V 2.888940 3.989656 116 (T2)--V 2.914796 4.138689 117 (T2)--V 2.914796 4.138689 118 (T2)--V 2.914796 4.138689 119 (A1)--V 3.152751 4.869547 120 (T2)--V 3.233703 4.934382 121 (T2)--V 3.233703 4.934382 122 (T2)--V 3.233703 4.934382 123 (T1)--V 3.381679 5.015769 124 (T1)--V 3.381679 5.015769 125 (T1)--V 3.381679 5.015769 126 (T2)--V 3.428498 5.053113 127 (T2)--V 3.428498 5.053113 128 (T2)--V 3.428498 5.053113 129 (E)--V 3.477173 5.081226 130 (E)--V 3.477173 5.081226 131 (A1)--V 4.145307 10.362546 132 (A1)--V 4.516449 10.179061 133 (T2)--V 4.529622 10.116231 134 (T2)--V 4.529622 10.116231 135 (T2)--V 4.529622 10.116231 Total kinetic energy from orbitals= 2.122558254793D+02 Exact polarizability: 93.833 0.000 93.833 0.000 0.000 93.833 Approx polarizability: 143.551 0.000 143.551 0.000 0.000 143.551 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.41486 134.04440 47.83037 44.71240 2 C(13) 0.11335 127.43132 45.47066 42.50651 3 H(1) -0.00145 -6.46448 -2.30669 -2.15632 4 H(1) -0.00145 -6.46448 -2.30669 -2.15632 5 H(1) -0.00145 -6.46448 -2.30669 -2.15632 6 C(13) 0.11335 127.43132 45.47066 42.50651 7 H(1) -0.00145 -6.46448 -2.30669 -2.15632 8 H(1) -0.00145 -6.46448 -2.30669 -2.15632 9 H(1) -0.00145 -6.46448 -2.30669 -2.15632 10 C(13) 0.11335 127.43132 45.47066 42.50651 11 H(1) -0.00145 -6.46448 -2.30669 -2.15632 12 H(1) -0.00145 -6.46448 -2.30669 -2.15632 13 H(1) -0.00145 -6.46448 -2.30669 -2.15632 14 C(13) 0.11335 127.43132 45.47066 42.50651 15 H(1) -0.00145 -6.46448 -2.30669 -2.15632 16 H(1) -0.00145 -6.46448 -2.30669 -2.15632 17 H(1) -0.00145 -6.46448 -2.30669 -2.15632 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom -0.011488 -0.011488 0.022976 4 Atom 0.022976 -0.011488 -0.011488 5 Atom -0.011488 0.022976 -0.011488 6 Atom 0.000000 0.000000 0.000000 7 Atom -0.011488 0.022976 -0.011488 8 Atom -0.011488 -0.011488 0.022976 9 Atom 0.022976 -0.011488 -0.011488 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.022976 -0.011488 -0.011488 12 Atom -0.011488 0.022976 -0.011488 13 Atom -0.011488 -0.011488 0.022976 14 Atom 0.000000 0.000000 0.000000 15 Atom -0.011488 -0.011488 0.022976 16 Atom 0.022976 -0.011488 -0.011488 17 Atom -0.011488 0.022976 -0.011488 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.056716 0.056716 0.056716 3 Atom 0.001890 -0.004863 -0.004863 4 Atom -0.004863 -0.004863 0.001890 5 Atom -0.004863 0.001890 -0.004863 6 Atom 0.056716 -0.056716 -0.056716 7 Atom -0.004863 -0.001890 0.004863 8 Atom 0.001890 0.004863 0.004863 9 Atom -0.004863 0.004863 -0.001890 10 Atom -0.056716 0.056716 -0.056716 11 Atom 0.004863 -0.004863 -0.001890 12 Atom 0.004863 0.001890 0.004863 13 Atom -0.001890 -0.004863 0.004863 14 Atom -0.056716 -0.056716 0.056716 15 Atom -0.001890 0.004863 -0.004863 16 Atom 0.004863 0.004863 0.001890 17 Atom 0.004863 -0.001890 -0.004863 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 0.8540 0.4612 0.2407 1 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.3898 0.8737 -0.2912 Bcc 0.0000 0.000 0.000 0.000 -0.3446 0.1548 0.9259 Baa -0.0567 -7.611 -2.716 -2.539 -0.1340 0.7645 -0.6305 2 C(13) Bbb -0.0567 -7.611 -2.716 -2.539 0.8054 -0.2866 -0.5188 Bcc 0.1134 15.221 5.431 5.077 0.5774 0.5774 0.5774 Baa -0.0134 -7.138 -2.547 -2.381 0.7071 -0.7071 0.0000 3 H(1) Bbb -0.0110 -5.864 -2.093 -1.956 0.6930 0.6930 0.1984 Bcc 0.0244 13.002 4.639 4.337 -0.1403 -0.1403 0.9801 Baa -0.0134 -7.138 -2.547 -2.381 0.0000 0.7071 -0.7071 4 H(1) Bbb -0.0110 -5.864 -2.093 -1.956 0.1984 0.6930 0.6930 Bcc 0.0244 13.002 4.639 4.337 0.9801 -0.1403 -0.1403 Baa -0.0134 -7.138 -2.547 -2.381 0.7071 0.0000 -0.7071 5 H(1) Bbb -0.0110 -5.864 -2.093 -1.956 0.6930 0.1984 0.6930 Bcc 0.0244 13.002 4.639 4.337 -0.1403 0.9801 -0.1403 Baa -0.0567 -7.611 -2.716 -2.539 0.2414 0.5548 0.7962 6 C(13) Bbb -0.0567 -7.611 -2.716 -2.539 0.7800 -0.5990 0.1810 Bcc 0.1134 15.221 5.431 5.077 0.5774 0.5774 -0.5774 Baa -0.0134 -7.138 -2.547 -2.381 0.7071 0.0000 0.7071 7 H(1) Bbb -0.0110 -5.864 -2.093 -1.956 0.6930 0.1984 -0.6930 Bcc 0.0244 13.002 4.639 4.337 -0.1403 0.9801 0.1403 Baa -0.0134 -7.138 -2.547 -2.381 0.7071 -0.7071 0.0000 8 H(1) Bbb -0.0110 -5.864 -2.093 -1.956 0.6930 0.6930 -0.1984 Bcc 0.0244 13.002 4.639 4.337 0.1403 0.1403 0.9801 Baa -0.0134 -7.138 -2.547 -2.381 0.0000 0.7071 0.7071 9 H(1) Bbb -0.0110 -5.864 -2.093 -1.956 0.1984 0.6930 -0.6930 Bcc 0.0244 13.002 4.639 4.337 0.9801 -0.1403 0.1403 Baa -0.0567 -7.611 -2.716 -2.539 0.7460 0.0856 -0.6604 10 C(13) Bbb -0.0567 -7.611 -2.716 -2.539 0.3318 0.8120 0.4802 Bcc 0.1134 15.221 5.431 5.077 0.5774 -0.5774 0.5774 Baa -0.0134 -7.138 -2.547 -2.381 0.0000 0.7071 0.7071 11 H(1) Bbb -0.0110 -5.864 -2.093 -1.956 -0.1984 0.6930 -0.6930 Bcc 0.0244 13.002 4.639 4.337 0.9801 0.1403 -0.1403 Baa -0.0134 -7.138 -2.547 -2.381 0.7071 0.0000 -0.7071 12 H(1) Bbb -0.0110 -5.864 -2.093 -1.956 0.6930 -0.1984 0.6930 Bcc 0.0244 13.002 4.639 4.337 0.1403 0.9801 0.1403 Baa -0.0134 -7.138 -2.547 -2.381 0.7071 0.7071 0.0000 13 H(1) Bbb -0.0110 -5.864 -2.093 -1.956 0.6930 -0.6930 0.1984 Bcc 0.0244 13.002 4.639 4.337 -0.1403 0.1403 0.9801 Baa -0.0567 -7.611 -2.716 -2.539 0.6038 0.7779 -0.1741 14 C(13) Bbb -0.0567 -7.611 -2.716 -2.539 0.5496 -0.2481 0.7977 Bcc 0.1134 15.221 5.431 5.077 0.5774 -0.5774 -0.5774 Baa -0.0134 -7.138 -2.547 -2.381 0.7071 0.7071 0.0000 15 H(1) Bbb -0.0110 -5.864 -2.093 -1.956 0.6930 -0.6930 -0.1984 Bcc 0.0244 13.002 4.639 4.337 0.1403 -0.1403 0.9801 Baa -0.0134 -7.138 -2.547 -2.381 0.0000 0.7071 -0.7071 16 H(1) Bbb -0.0110 -5.864 -2.093 -1.956 -0.1984 0.6930 0.6930 Bcc 0.0244 13.002 4.639 4.337 0.9801 0.1403 0.1403 Baa -0.0134 -7.138 -2.547 -2.381 0.7071 0.0000 0.7071 17 H(1) Bbb -0.0110 -5.864 -2.093 -1.956 0.6930 -0.1984 -0.6930 Bcc 0.0244 13.002 4.639 4.337 0.1403 0.9801 -0.1403 --------------------------------------------------------------------------------- ******************************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 -------------------------------------------- 1 N 1 S Cor( 1S) 1.99954 2 N 1 S Val( 2S) 1.34665 3 N 1 S Ryd( 3S) 0.00438 4 N 1 S Ryd( 4S) 0.00007 5 N 1 px Val( 2p) 1.32886 6 N 1 px Ryd( 3p) 0.00025 7 N 1 py Val( 2p) 1.32886 8 N 1 py Ryd( 3p) 0.00025 9 N 1 pz Val( 2p) 1.32886 10 N 1 pz Ryd( 3p) 0.00025 11 N 1 dxy Ryd( 3d) 0.00102 12 N 1 dxz Ryd( 3d) 0.00102 13 N 1 dyz Ryd( 3d) 0.00102 14 N 1 dx2y2 Ryd( 3d) 0.00064 15 N 1 dz2 Ryd( 3d) 0.00064 16 C 2 S Cor( 1S) 1.99949 17 C 2 S Val( 2S) 1.13338 18 C 2 S Ryd( 3S) 0.00145 19 C 2 S Ryd( 4S) 0.00004 20 C 2 px Val( 2p) 1.12294 21 C 2 px Ryd( 3p) 0.00561 22 C 2 py Val( 2p) 1.12294 23 C 2 py Ryd( 3p) 0.00561 24 C 2 pz Val( 2p) 1.12294 25 C 2 pz Ryd( 3p) 0.00561 26 C 2 dxy Ryd( 3d) 0.00115 27 C 2 dxz Ryd( 3d) 0.00115 28 C 2 dyz Ryd( 3d) 0.00115 29 C 2 dx2y2 Ryd( 3d) 0.00020 30 C 2 dz2 Ryd( 3d) 0.00020 31 H 3 S Val( 1S) 0.77990 32 H 3 S Ryd( 2S) 0.01641 33 H 3 px Ryd( 2p) 0.00016 34 H 3 py Ryd( 2p) 0.00016 35 H 3 pz Ryd( 2p) 0.00021 36 H 4 S Val( 1S) 0.77990 37 H 4 S Ryd( 2S) 0.01641 38 H 4 px Ryd( 2p) 0.00021 39 H 4 py Ryd( 2p) 0.00016 40 H 4 pz Ryd( 2p) 0.00016 41 H 5 S Val( 1S) 0.77990 42 H 5 S Ryd( 2S) 0.01641 43 H 5 px Ryd( 2p) 0.00016 44 H 5 py Ryd( 2p) 0.00021 45 H 5 pz Ryd( 2p) 0.00016 46 C 6 S Cor( 1S) 1.99949 47 C 6 S Val( 2S) 1.13338 48 C 6 S Ryd( 3S) 0.00145 49 C 6 S Ryd( 4S) 0.00004 50 C 6 px Val( 2p) 1.12294 51 C 6 px Ryd( 3p) 0.00561 52 C 6 py Val( 2p) 1.12294 53 C 6 py Ryd( 3p) 0.00561 54 C 6 pz Val( 2p) 1.12294 55 C 6 pz Ryd( 3p) 0.00561 56 C 6 dxy Ryd( 3d) 0.00115 57 C 6 dxz Ryd( 3d) 0.00115 58 C 6 dyz Ryd( 3d) 0.00115 59 C 6 dx2y2 Ryd( 3d) 0.00020 60 C 6 dz2 Ryd( 3d) 0.00020 61 H 7 S Val( 1S) 0.77990 62 H 7 S Ryd( 2S) 0.01641 63 H 7 px Ryd( 2p) 0.00016 64 H 7 py Ryd( 2p) 0.00021 65 H 7 pz Ryd( 2p) 0.00016 66 H 8 S Val( 1S) 0.77990 67 H 8 S Ryd( 2S) 0.01641 68 H 8 px Ryd( 2p) 0.00016 69 H 8 py Ryd( 2p) 0.00016 70 H 8 pz Ryd( 2p) 0.00021 71 H 9 S Val( 1S) 0.77990 72 H 9 S Ryd( 2S) 0.01641 73 H 9 px Ryd( 2p) 0.00021 74 H 9 py Ryd( 2p) 0.00016 75 H 9 pz Ryd( 2p) 0.00016 76 C 10 S Cor( 1S) 1.99949 77 C 10 S Val( 2S) 1.13338 78 C 10 S Ryd( 3S) 0.00145 79 C 10 S Ryd( 4S) 0.00004 80 C 10 px Val( 2p) 1.12294 81 C 10 px Ryd( 3p) 0.00561 82 C 10 py Val( 2p) 1.12294 83 C 10 py Ryd( 3p) 0.00561 84 C 10 pz Val( 2p) 1.12294 85 C 10 pz Ryd( 3p) 0.00561 86 C 10 dxy Ryd( 3d) 0.00115 87 C 10 dxz Ryd( 3d) 0.00115 88 C 10 dyz Ryd( 3d) 0.00115 89 C 10 dx2y2 Ryd( 3d) 0.00020 90 C 10 dz2 Ryd( 3d) 0.00020 91 H 11 S Val( 1S) 0.77990 92 H 11 S Ryd( 2S) 0.01641 93 H 11 px Ryd( 2p) 0.00021 94 H 11 py Ryd( 2p) 0.00016 95 H 11 pz Ryd( 2p) 0.00016 96 H 12 S Val( 1S) 0.77990 97 H 12 S Ryd( 2S) 0.01641 98 H 12 px Ryd( 2p) 0.00016 99 H 12 py Ryd( 2p) 0.00021 100 H 12 pz Ryd( 2p) 0.00016 101 H 13 S Val( 1S) 0.77990 102 H 13 S Ryd( 2S) 0.01641 103 H 13 px Ryd( 2p) 0.00016 104 H 13 py Ryd( 2p) 0.00016 105 H 13 pz Ryd( 2p) 0.00021 106 C 14 S Cor( 1S) 1.99949 107 C 14 S Val( 2S) 1.13338 108 C 14 S Ryd( 3S) 0.00145 109 C 14 S Ryd( 4S) 0.00004 110 C 14 px Val( 2p) 1.12294 111 C 14 px Ryd( 3p) 0.00561 112 C 14 py Val( 2p) 1.12294 113 C 14 py Ryd( 3p) 0.00561 114 C 14 pz Val( 2p) 1.12294 115 C 14 pz Ryd( 3p) 0.00561 116 C 14 dxy Ryd( 3d) 0.00115 117 C 14 dxz Ryd( 3d) 0.00115 118 C 14 dyz Ryd( 3d) 0.00115 119 C 14 dx2y2 Ryd( 3d) 0.00020 120 C 14 dz2 Ryd( 3d) 0.00020 121 H 15 S Val( 1S) 0.77990 122 H 15 S Ryd( 2S) 0.01641 123 H 15 px Ryd( 2p) 0.00016 124 H 15 py Ryd( 2p) 0.00016 125 H 15 pz Ryd( 2p) 0.00021 126 H 16 S Val( 1S) 0.77990 127 H 16 S Ryd( 2S) 0.01641 128 H 16 px Ryd( 2p) 0.00021 129 H 16 py Ryd( 2p) 0.00016 130 H 16 pz Ryd( 2p) 0.00016 131 H 17 S Val( 1S) 0.77990 132 H 17 S Ryd( 2S) 0.01641 133 H 17 px Ryd( 2p) 0.00016 134 H 17 py Ryd( 2p) 0.00021 135 H 17 pz Ryd( 2p) 0.00016 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.34233 1.99954 5.33323 0.00956 7.34233 C 2 -0.52387 1.99949 4.50221 0.02218 6.52387 H 3 0.20315 0.00000 0.77990 0.01695 0.79685 H 4 0.20315 0.00000 0.77990 0.01695 0.79685 H 5 0.20315 0.00000 0.77990 0.01695 0.79685 C 6 -0.52387 1.99949 4.50221 0.02218 6.52387 H 7 0.20315 0.00000 0.77990 0.01695 0.79685 H 8 0.20315 0.00000 0.77990 0.01695 0.79685 H 9 0.20315 0.00000 0.77990 0.01695 0.79685 C 10 -0.52387 1.99949 4.50221 0.02218 6.52387 H 11 0.20315 0.00000 0.77990 0.01695 0.79685 H 12 0.20315 0.00000 0.77990 0.01695 0.79685 H 13 0.20315 0.00000 0.77990 0.01695 0.79685 C 14 -0.52387 1.99949 4.50221 0.02218 6.52387 H 15 0.20315 0.00000 0.77990 0.01695 0.79685 H 16 0.20315 0.00000 0.77990 0.01695 0.79685 H 17 0.20315 0.00000 0.77990 0.01695 0.79685 ======================================================================= * Total * 0.00000 9.99749 32.70084 0.30168 43.00000 Natural Population -------------------------------------------------------- Core 9.99749 ( 99.9749% of 10) Valence 32.70084 ( 99.0934% of 33) Natural Minimal Basis 42.69832 ( 99.2984% of 43) Natural Rydberg Basis 0.30168 ( 0.7016% of 43) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.35)2p( 3.99) C 2 [core]2S( 1.13)2p( 3.37)3p( 0.02) H 3 1S( 0.78)2S( 0.02) H 4 1S( 0.78)2S( 0.02) H 5 1S( 0.78)2S( 0.02) C 6 [core]2S( 1.13)2p( 3.37)3p( 0.02) H 7 1S( 0.78)2S( 0.02) H 8 1S( 0.78)2S( 0.02) H 9 1S( 0.78)2S( 0.02) C 10 [core]2S( 1.13)2p( 3.37)3p( 0.02) H 11 1S( 0.78)2S( 0.02) H 12 1S( 0.78)2S( 0.02) H 13 1S( 0.78)2S( 0.02) C 14 [core]2S( 1.13)2p( 3.37)3p( 0.02) H 15 1S( 0.78)2S( 0.02) H 16 1S( 0.78)2S( 0.02) H 17 1S( 0.78)2S( 0.02) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 0.99979 -14.26624 2 N 1 S Val( 2S) 0.71527 -0.61340 3 N 1 S Ryd( 3S) 0.00396 1.71755 4 N 1 S Ryd( 4S) 0.00004 4.09543 5 N 1 px Val( 2p) 0.66289 -0.27914 6 N 1 px Ryd( 3p) 0.00013 0.96936 7 N 1 py Val( 2p) 0.66289 -0.27914 8 N 1 py Ryd( 3p) 0.00013 0.96936 9 N 1 pz Val( 2p) 0.66289 -0.27914 10 N 1 pz Ryd( 3p) 0.00013 0.96936 11 N 1 dxy Ryd( 3d) 0.00050 2.33356 12 N 1 dxz Ryd( 3d) 0.00050 2.33356 13 N 1 dyz Ryd( 3d) 0.00050 2.33356 14 N 1 dx2y2 Ryd( 3d) 0.00032 1.91214 15 N 1 dz2 Ryd( 3d) 0.00032 1.91214 16 C 2 S Cor( 1S) 0.99975 -10.08839 17 C 2 S Val( 2S) 0.57886 -0.28385 18 C 2 S Ryd( 3S) 0.00082 1.30963 19 C 2 S Ryd( 4S) 0.00003 4.28752 20 C 2 px Val( 2p) 0.57495 -0.09159 21 C 2 px Ryd( 3p) 0.00430 0.67206 22 C 2 py Val( 2p) 0.57495 -0.09159 23 C 2 py Ryd( 3p) 0.00430 0.67206 24 C 2 pz Val( 2p) 0.57495 -0.09159 25 C 2 pz Ryd( 3p) 0.00430 0.67206 26 C 2 dxy Ryd( 3d) 0.00058 2.45089 27 C 2 dxz Ryd( 3d) 0.00058 2.45089 28 C 2 dyz Ryd( 3d) 0.00058 2.45089 29 C 2 dx2y2 Ryd( 3d) 0.00009 2.05285 30 C 2 dz2 Ryd( 3d) 0.00009 2.05285 31 H 3 S Val( 1S) 0.40166 0.06237 32 H 3 S Ryd( 2S) 0.01581 0.68266 33 H 3 px Ryd( 2p) 0.00009 2.53713 34 H 3 py Ryd( 2p) 0.00009 2.53713 35 H 3 pz Ryd( 2p) 0.00012 2.56822 36 H 4 S Val( 1S) 0.40166 0.06237 37 H 4 S Ryd( 2S) 0.01581 0.68266 38 H 4 px Ryd( 2p) 0.00012 2.56822 39 H 4 py Ryd( 2p) 0.00009 2.53713 40 H 4 pz Ryd( 2p) 0.00009 2.53713 41 H 5 S Val( 1S) 0.40166 0.06237 42 H 5 S Ryd( 2S) 0.01581 0.68266 43 H 5 px Ryd( 2p) 0.00009 2.53713 44 H 5 py Ryd( 2p) 0.00012 2.56822 45 H 5 pz Ryd( 2p) 0.00009 2.53713 46 C 6 S Cor( 1S) 0.99975 -10.08839 47 C 6 S Val( 2S) 0.57886 -0.28385 48 C 6 S Ryd( 3S) 0.00082 1.30963 49 C 6 S Ryd( 4S) 0.00003 4.28752 50 C 6 px Val( 2p) 0.57495 -0.09159 51 C 6 px Ryd( 3p) 0.00430 0.67206 52 C 6 py Val( 2p) 0.57495 -0.09159 53 C 6 py Ryd( 3p) 0.00430 0.67206 54 C 6 pz Val( 2p) 0.57495 -0.09159 55 C 6 pz Ryd( 3p) 0.00430 0.67206 56 C 6 dxy Ryd( 3d) 0.00058 2.45089 57 C 6 dxz Ryd( 3d) 0.00058 2.45089 58 C 6 dyz Ryd( 3d) 0.00058 2.45089 59 C 6 dx2y2 Ryd( 3d) 0.00009 2.05285 60 C 6 dz2 Ryd( 3d) 0.00009 2.05285 61 H 7 S Val( 1S) 0.40166 0.06237 62 H 7 S Ryd( 2S) 0.01581 0.68266 63 H 7 px Ryd( 2p) 0.00009 2.53713 64 H 7 py Ryd( 2p) 0.00012 2.56822 65 H 7 pz Ryd( 2p) 0.00009 2.53713 66 H 8 S Val( 1S) 0.40166 0.06237 67 H 8 S Ryd( 2S) 0.01581 0.68266 68 H 8 px Ryd( 2p) 0.00009 2.53713 69 H 8 py Ryd( 2p) 0.00009 2.53713 70 H 8 pz Ryd( 2p) 0.00012 2.56822 71 H 9 S Val( 1S) 0.40166 0.06237 72 H 9 S Ryd( 2S) 0.01581 0.68266 73 H 9 px Ryd( 2p) 0.00012 2.56822 74 H 9 py Ryd( 2p) 0.00009 2.53713 75 H 9 pz Ryd( 2p) 0.00009 2.53713 76 C 10 S Cor( 1S) 0.99975 -10.08839 77 C 10 S Val( 2S) 0.57886 -0.28385 78 C 10 S Ryd( 3S) 0.00082 1.30963 79 C 10 S Ryd( 4S) 0.00003 4.28752 80 C 10 px Val( 2p) 0.57495 -0.09159 81 C 10 px Ryd( 3p) 0.00430 0.67206 82 C 10 py Val( 2p) 0.57495 -0.09159 83 C 10 py Ryd( 3p) 0.00430 0.67206 84 C 10 pz Val( 2p) 0.57495 -0.09159 85 C 10 pz Ryd( 3p) 0.00430 0.67206 86 C 10 dxy Ryd( 3d) 0.00058 2.45089 87 C 10 dxz Ryd( 3d) 0.00058 2.45089 88 C 10 dyz Ryd( 3d) 0.00058 2.45089 89 C 10 dx2y2 Ryd( 3d) 0.00009 2.05285 90 C 10 dz2 Ryd( 3d) 0.00009 2.05285 91 H 11 S Val( 1S) 0.40166 0.06237 92 H 11 S Ryd( 2S) 0.01581 0.68266 93 H 11 px Ryd( 2p) 0.00012 2.56822 94 H 11 py Ryd( 2p) 0.00009 2.53713 95 H 11 pz Ryd( 2p) 0.00009 2.53713 96 H 12 S Val( 1S) 0.40166 0.06237 97 H 12 S Ryd( 2S) 0.01581 0.68266 98 H 12 px Ryd( 2p) 0.00009 2.53713 99 H 12 py Ryd( 2p) 0.00012 2.56822 100 H 12 pz Ryd( 2p) 0.00009 2.53713 101 H 13 S Val( 1S) 0.40166 0.06237 102 H 13 S Ryd( 2S) 0.01581 0.68266 103 H 13 px Ryd( 2p) 0.00009 2.53713 104 H 13 py Ryd( 2p) 0.00009 2.53713 105 H 13 pz Ryd( 2p) 0.00012 2.56822 106 C 14 S Cor( 1S) 0.99975 -10.08839 107 C 14 S Val( 2S) 0.57886 -0.28385 108 C 14 S Ryd( 3S) 0.00082 1.30963 109 C 14 S Ryd( 4S) 0.00003 4.28752 110 C 14 px Val( 2p) 0.57495 -0.09159 111 C 14 px Ryd( 3p) 0.00430 0.67206 112 C 14 py Val( 2p) 0.57495 -0.09159 113 C 14 py Ryd( 3p) 0.00430 0.67206 114 C 14 pz Val( 2p) 0.57495 -0.09159 115 C 14 pz Ryd( 3p) 0.00430 0.67206 116 C 14 dxy Ryd( 3d) 0.00058 2.45089 117 C 14 dxz Ryd( 3d) 0.00058 2.45089 118 C 14 dyz Ryd( 3d) 0.00058 2.45089 119 C 14 dx2y2 Ryd( 3d) 0.00009 2.05285 120 C 14 dz2 Ryd( 3d) 0.00009 2.05285 121 H 15 S Val( 1S) 0.40166 0.06237 122 H 15 S Ryd( 2S) 0.01581 0.68266 123 H 15 px Ryd( 2p) 0.00009 2.53713 124 H 15 py Ryd( 2p) 0.00009 2.53713 125 H 15 pz Ryd( 2p) 0.00012 2.56822 126 H 16 S Val( 1S) 0.40166 0.06237 127 H 16 S Ryd( 2S) 0.01581 0.68266 128 H 16 px Ryd( 2p) 0.00012 2.56822 129 H 16 py Ryd( 2p) 0.00009 2.53713 130 H 16 pz Ryd( 2p) 0.00009 2.53713 131 H 17 S Val( 1S) 0.40166 0.06237 132 H 17 S Ryd( 2S) 0.01581 0.68266 133 H 17 px Ryd( 2p) 0.00009 2.53713 134 H 17 py Ryd( 2p) 0.00012 2.56822 135 H 17 pz Ryd( 2p) 0.00009 2.53713 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.21026 0.99979 2.70393 0.00655 3.71026 C 2 -0.31914 0.99975 2.30370 0.01569 3.31914 H 3 0.08223 0.00000 0.40166 0.01610 0.41777 H 4 0.08223 0.00000 0.40166 0.01610 0.41777 H 5 0.08223 0.00000 0.40166 0.01610 0.41777 C 6 -0.31914 0.99975 2.30370 0.01569 3.31914 H 7 0.08223 0.00000 0.40166 0.01610 0.41777 H 8 0.08223 0.00000 0.40166 0.01610 0.41777 H 9 0.08223 0.00000 0.40166 0.01610 0.41777 C 10 -0.31914 0.99975 2.30370 0.01569 3.31914 H 11 0.08223 0.00000 0.40166 0.01610 0.41777 H 12 0.08223 0.00000 0.40166 0.01610 0.41777 H 13 0.08223 0.00000 0.40166 0.01610 0.41777 C 14 -0.31914 0.99975 2.30370 0.01569 3.31914 H 15 0.08223 0.00000 0.40166 0.01610 0.41777 H 16 0.08223 0.00000 0.40166 0.01610 0.41777 H 17 0.08223 0.00000 0.40166 0.01610 0.41777 ======================================================================= * Total * -0.50000 4.99879 16.73869 0.26252 22.00000 Natural Population -------------------------------------------------------- Core 4.99879 ( 99.9758% of 5) Valence 16.73869 ( 98.4629% of 17) Natural Minimal Basis 21.73748 ( 98.8067% of 22) Natural Rydberg Basis 0.26252 ( 1.1933% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.72)2p( 1.99) C 2 [core]2S( 0.58)2p( 1.72)3p( 0.01) H 3 1S( 0.40)2S( 0.02) H 4 1S( 0.40)2S( 0.02) H 5 1S( 0.40)2S( 0.02) C 6 [core]2S( 0.58)2p( 1.72)3p( 0.01) H 7 1S( 0.40)2S( 0.02) H 8 1S( 0.40)2S( 0.02) H 9 1S( 0.40)2S( 0.02) C 10 [core]2S( 0.58)2p( 1.72)3p( 0.01) H 11 1S( 0.40)2S( 0.02) H 12 1S( 0.40)2S( 0.02) H 13 1S( 0.40)2S( 0.02) C 14 [core]2S( 0.58)2p( 1.72)3p( 0.01) H 15 1S( 0.40)2S( 0.02) H 16 1S( 0.40)2S( 0.02) H 17 1S( 0.40)2S( 0.02) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.98353 1.01647 5 17 0 0 1 0 0.01 2(2) 0.90 20.98353 1.01647 5 17 0 0 1 0 0.01 3(1) 0.80 20.98353 1.01647 5 17 0 0 1 0 0.01 4(2) 0.80 20.98353 1.01647 5 17 0 0 1 0 0.01 5(1) 0.70 20.94039 1.05961 5 16 0 1 1 0 0.01 6(2) 0.70 20.94039 1.05961 5 16 0 1 1 0 0.01 7(1) 0.60 15.83639 6.16361 5 0 0 17 1 15 0.21 8(2) 0.60 15.83639 6.16361 5 0 0 17 1 15 0.21 9(1) 0.50 15.83639 6.16361 5 0 0 17 1 15 0.21 10(2) 0.50 15.83639 6.16361 5 0 0 17 1 15 0.21 11(1) 0.90 20.98353 1.01647 5 17 0 0 1 0 0.01 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure --- Apparent excited state configuration --- The following "inverted" NBO labels reflect the actual hybrid overlap: NBO 3 has been relabelled BD* NBO 65 has been relabelled RY -------------------------------------------------------- Core 4.99879 ( 99.976% of 5) Valence Lewis 15.94218 ( 93.778% of 17) ================== ============================ Total Lewis 20.94097 ( 95.186% of 22) ----------------------------------------------------- Valence non-Lewis 0.80147 ( 3.643% of 22) Rydberg non-Lewis 0.25756 ( 1.171% of 22) ================== ============================ Total non-Lewis 1.05903 ( 4.814% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99296) BD ( 1) N 1 - C 2 ( 66.06%) 0.8127* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0068 -0.0001 0.4999 0.0003 0.4999 0.0003 0.4999 0.0003 0.0101 0.0101 0.0101 0.0000 0.0000 ( 33.94%) 0.5826* C 2 s( 20.28%)p 3.92( 79.57%)d 0.01( 0.16%) 0.0003 0.4499 -0.0197 0.0017 -0.5144 -0.0251 -0.5144 -0.0251 -0.5144 -0.0251 0.0230 0.0230 0.0230 0.0000 0.0000 2. (0.99296) BD ( 1) N 1 - C 6 ( 66.06%) 0.8127* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0068 -0.0001 -0.4999 -0.0003 -0.4999 -0.0003 0.4999 0.0003 0.0101 -0.0101 -0.0101 0.0000 0.0000 ( 33.94%) 0.5826* C 6 s( 20.28%)p 3.92( 79.57%)d 0.01( 0.16%) 0.0003 0.4499 -0.0197 0.0017 0.5144 0.0251 0.5144 0.0251 -0.5144 -0.0251 0.0230 -0.0230 -0.0230 0.0000 0.0000 3. (0.05940) BD*( 1) N 1 - C 6 ( 33.94%) 0.5826* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0068 0.0001 0.4999 0.0003 0.4999 0.0003 -0.4999 -0.0003 -0.0101 0.0101 0.0101 0.0000 0.0000 ( 66.06%) -0.8127* C 6 s( 20.28%)p 3.92( 79.57%)d 0.01( 0.16%) -0.0003 -0.4499 0.0197 -0.0017 -0.5144 -0.0251 -0.5144 -0.0251 0.5144 0.0251 -0.0230 0.0230 0.0230 0.0000 0.0000 4. (0.99296) BD ( 1) N 1 - C 10 ( 66.06%) 0.8127* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0068 -0.0001 -0.4999 -0.0003 0.4999 0.0003 -0.4999 -0.0003 -0.0101 0.0101 -0.0101 0.0000 0.0000 ( 33.94%) 0.5826* C 10 s( 20.28%)p 3.92( 79.57%)d 0.01( 0.16%) 0.0003 0.4499 -0.0197 0.0017 0.5144 0.0251 -0.5144 -0.0251 0.5144 0.0251 -0.0230 0.0230 -0.0230 0.0000 0.0000 5. (0.99296) BD ( 1) N 1 - C 14 ( 66.06%) 0.8127* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0068 -0.0001 0.4999 0.0003 -0.4999 -0.0003 -0.4999 -0.0003 -0.0101 -0.0101 0.0101 0.0000 0.0000 ( 33.94%) 0.5826* C 14 s( 20.28%)p 3.92( 79.57%)d 0.01( 0.16%) 0.0003 0.4499 -0.0197 0.0017 -0.5144 -0.0251 0.5144 0.0251 0.5144 0.0251 -0.0230 -0.0230 0.0230 0.0000 0.0000 6. (0.99612) BD ( 1) C 2 - H 3 ( 62.71%) 0.7919* C 2 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 0.4827 0.0080 0.4827 0.0080 -0.5169 0.0161 0.0101 -0.0134 -0.0134 0.0000 0.0054 ( 37.29%) 0.6106* H 3 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 -0.0128 -0.0128 0.0118 7. (0.99612) BD ( 1) C 2 - H 4 ( 62.71%) 0.7919* C 2 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 -0.5169 0.0161 0.4827 0.0080 0.4827 0.0080 -0.0134 -0.0134 0.0101 0.0047 -0.0027 ( 37.29%) 0.6106* H 4 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 0.0118 -0.0128 -0.0128 8. (0.99612) BD ( 1) C 2 - H 5 ( 62.71%) 0.7919* C 2 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 0.4827 0.0080 -0.5169 0.0161 0.4827 0.0080 -0.0134 0.0101 -0.0134 -0.0047 -0.0027 ( 37.29%) 0.6106* H 5 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 -0.0128 0.0118 -0.0128 9. (0.99612) BD ( 1) C 6 - H 7 ( 62.71%) 0.7919* C 6 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 -0.4827 -0.0080 0.5169 -0.0161 0.4827 0.0080 -0.0134 -0.0101 0.0134 -0.0047 -0.0027 ( 37.29%) 0.6106* H 7 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 0.0128 -0.0118 -0.0128 10. (0.99612) BD ( 1) C 6 - H 8 ( 62.71%) 0.7919* C 6 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 -0.4827 -0.0080 -0.4827 -0.0080 -0.5169 0.0161 0.0101 0.0134 0.0134 0.0000 0.0054 ( 37.29%) 0.6106* H 8 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 0.0128 0.0128 0.0118 11. (0.99612) BD ( 1) C 6 - H 9 ( 62.71%) 0.7919* C 6 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 -0.5169 0.0161 0.4827 0.0080 -0.4827 -0.0080 0.0134 -0.0134 0.0101 -0.0047 0.0027 ( 37.29%) 0.6106* H 9 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 0.0118 -0.0128 0.0128 12. (0.99612) BD ( 1) C 10 - H 11 ( 62.71%) 0.7919* C 10 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 0.5169 -0.0161 0.4827 0.0080 -0.4827 -0.0080 0.0134 -0.0134 -0.0101 0.0047 -0.0027 ( 37.29%) 0.6106* H 11 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 -0.0118 -0.0128 0.0128 13. (0.99612) BD ( 1) C 10 - H 12 ( 62.71%) 0.7919* C 10 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 -0.4827 -0.0080 -0.5169 0.0161 -0.4827 -0.0080 0.0134 0.0101 0.0134 -0.0047 -0.0027 ( 37.29%) 0.6106* H 12 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 0.0128 0.0118 0.0128 14. (0.99612) BD ( 1) C 10 - H 13 ( 62.71%) 0.7919* C 10 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 -0.4827 -0.0080 0.4827 0.0080 0.5169 -0.0161 -0.0101 -0.0134 0.0134 0.0000 0.0054 ( 37.29%) 0.6106* H 13 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 0.0128 -0.0128 -0.0118 15. (0.99612) BD ( 1) C 14 - H 15 ( 62.71%) 0.7919* C 14 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 0.4827 0.0080 -0.4827 -0.0080 0.5169 -0.0161 -0.0101 0.0134 -0.0134 0.0000 0.0054 ( 37.29%) 0.6106* H 15 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 -0.0128 0.0128 -0.0118 16. (0.99612) BD ( 1) C 14 - H 16 ( 62.71%) 0.7919* C 14 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 0.5169 -0.0161 0.4827 0.0080 0.4827 0.0080 -0.0134 -0.0134 -0.0101 -0.0047 0.0027 ( 37.29%) 0.6106* H 16 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 -0.0118 -0.0128 -0.0128 17. (0.99612) BD ( 1) C 14 - H 17 ( 62.71%) 0.7919* C 14 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 0.4827 0.0080 0.5169 -0.0161 -0.4827 -0.0080 0.0134 -0.0101 -0.0134 -0.0047 -0.0027 ( 37.29%) 0.6106* H 17 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 -0.0128 -0.0118 0.0128 18. (0.99979) CR ( 1) N 1 s(100.00%) 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 0.0000 0.0000 19. (0.99975) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (0.99975) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.99975) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.99975) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (0.00431) RY*( 1) N 1 s(100.00%) 0.0000 0.0136 0.9996 0.0250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (0.00032) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 25. (0.00032) RY*( 3) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 26. (0.00027) RY*( 4) N 1 s( 0.00%)p 1.00( 1.63%)d60.23( 98.37%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.1262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9918 0.0000 0.0000 27. (0.00027) RY*( 5) N 1 s( 0.00%)p 1.00( 1.63%)d60.23( 98.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.1262 0.9918 0.0000 0.0000 0.0000 0.0000 28. (0.00027) RY*( 6) N 1 s( 0.00%)p 1.00( 1.63%)d60.23( 98.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.1262 0.0000 0.0000 0.0000 0.9918 0.0000 0.0000 0.0000 29. (0.00013) RY*( 7) N 1 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.9920 0.1262 0.0000 0.0000 0.0000 0.0000 30. (0.00013) RY*( 8) N 1 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 -0.0032 0.9920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1262 0.0000 0.0000 31. (0.00013) RY*( 9) N 1 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.9920 0.0000 0.0000 0.0000 0.1262 0.0000 0.0000 0.0000 32. (0.00004) RY*(10) N 1 s(100.00%) 33. (0.01326) RY*( 1) C 2 s( 0.61%)p99.99( 95.32%)d 6.63( 4.06%) 0.0000 0.0087 0.0682 -0.0375 0.0343 -0.5626 0.0343 -0.5626 0.0343 -0.5626 0.1164 0.1164 0.1164 0.0000 0.0000 34. (0.00125) RY*( 2) C 2 s( 0.00%)p 1.00( 88.59%)d 0.13( 11.41%) 0.0000 0.0000 0.0000 0.0000 0.0088 0.6653 -0.0088 -0.6656 0.0000 0.0002 0.0001 -0.1859 0.1858 -0.2123 -0.0001 35. (0.00125) RY*( 3) C 2 s( 0.00%)p 1.00( 88.59%)d 0.13( 11.41%) 0.0000 0.0000 0.0000 0.0000 -0.0051 -0.3844 -0.0051 -0.3840 0.0102 0.7684 0.2146 -0.1072 -0.1074 0.0001 -0.2123 36. (0.00060) RY*( 4) C 2 s( 93.34%)p 0.01( 1.29%)d 0.06( 5.37%) 0.0000 0.0047 0.9646 0.0548 -0.0080 0.0650 -0.0080 0.0650 -0.0080 0.0650 0.1338 0.1338 0.1338 0.0000 0.0000 37. (0.00001) RY*( 5) C 2 s( 99.81%)p 0.00( 0.19%)d 0.00( 0.00%) 38. (0.00001) RY*( 6) C 2 s( 2.14%)p 2.59( 5.53%)d43.24( 92.34%) 39. (0.00001) RY*( 7) C 2 s( 2.06%)p 2.70( 5.56%)d44.81( 92.37%) 40. (0.00001) RY*( 8) C 2 s( 2.01%)p 2.78( 5.59%)d45.91( 92.40%) 41. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 4.84%)d19.65( 95.16%) 42. (0.00001) RY*(10) C 2 s( 0.00%)p 1.00( 4.84%)d19.65( 95.16%) 43. (0.01683) RY*( 1) H 3 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 0.0078 0.0078 0.0663 44. (0.00003) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00003) RY*( 3) H 3 s( 0.45%)p99.99( 99.55%) 46. (0.00000) RY*( 4) H 3 s( 0.05%)p99.99( 99.95%) 47. (0.01683) RY*( 1) H 4 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 0.0663 0.0078 0.0078 48. (0.00003) RY*( 2) H 4 s( 0.42%)p99.99( 99.58%) 49. (0.00003) RY*( 3) H 4 s( 0.03%)p99.99( 99.97%) 50. (0.00000) RY*( 4) H 4 s( 0.05%)p99.99( 99.95%) 51. (0.01683) RY*( 1) H 5 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 0.0078 0.0663 0.0078 52. (0.00003) RY*( 2) H 5 s( 0.42%)p99.99( 99.58%) 53. (0.00003) RY*( 3) H 5 s( 0.03%)p99.99( 99.97%) 54. (0.00000) RY*( 4) H 5 s( 0.05%)p99.99( 99.95%) 55. (0.01326) RY*( 1) C 6 s( 0.61%)p99.99( 95.32%)d 6.63( 4.06%) 0.0000 0.0087 0.0682 -0.0375 -0.0343 0.5626 -0.0343 0.5626 0.0343 -0.5626 0.1164 -0.1164 -0.1164 0.0000 0.0000 56. (0.00125) RY*( 2) C 6 s( 0.00%)p 1.00( 88.59%)d 0.13( 11.41%) 0.0000 0.0000 0.0000 0.0000 0.0088 0.6653 -0.0088 -0.6656 0.0000 -0.0002 -0.0001 -0.1859 0.1858 0.2123 0.0001 57. (0.00125) RY*( 3) C 6 s( 0.00%)p 1.00( 88.59%)d 0.13( 11.41%) 0.0000 0.0000 0.0000 0.0000 0.0051 0.3844 0.0051 0.3840 0.0102 0.7684 0.2146 0.1072 0.1074 0.0001 -0.2123 58. (0.00060) RY*( 4) C 6 s( 93.34%)p 0.01( 1.29%)d 0.06( 5.37%) 0.0000 0.0047 0.9646 0.0548 0.0080 -0.0650 0.0080 -0.0650 -0.0080 0.0650 0.1338 -0.1338 -0.1338 0.0000 0.0000 59. (0.00001) RY*( 5) C 6 s( 99.81%)p 0.00( 0.19%)d 0.00( 0.00%) 60. (0.00001) RY*( 6) C 6 s( 2.14%)p 2.59( 5.53%)d43.24( 92.34%) 61. (0.00001) RY*( 7) C 6 s( 2.06%)p 2.70( 5.56%)d44.81( 92.37%) 62. (0.00001) RY*( 8) C 6 s( 2.01%)p 2.78( 5.59%)d45.91( 92.40%) 63. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 4.84%)d19.65( 95.16%) 64. (0.00001) RY*(10) C 6 s( 0.00%)p 1.00( 4.84%)d19.65( 95.16%) 65. (0.01683) RY ( 1) H 7 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 -0.0078 -0.0663 0.0078 66. (0.00003) RY*( 2) H 7 s( 0.42%)p99.99( 99.58%) 67. (0.00003) RY*( 3) H 7 s( 0.03%)p99.99( 99.97%) 68. (0.00000) RY*( 4) H 7 s( 0.05%)p99.99( 99.95%) 69. (0.01683) RY*( 1) H 8 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 -0.0078 -0.0078 0.0663 70. (0.00003) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00003) RY*( 3) H 8 s( 0.45%)p99.99( 99.55%) 72. (0.00000) RY*( 4) H 8 s( 0.05%)p99.99( 99.95%) 73. (0.01683) RY*( 1) H 9 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 -0.0663 -0.0078 0.0078 74. (0.00003) RY*( 2) H 9 s( 0.42%)p99.99( 99.58%) 75. (0.00003) RY*( 3) H 9 s( 0.03%)p99.99( 99.97%) 76. (0.00000) RY*( 4) H 9 s( 0.05%)p99.99( 99.95%) 77. (0.01326) RY*( 1) C 10 s( 0.61%)p99.99( 95.32%)d 6.63( 4.06%) 0.0000 0.0087 0.0682 -0.0375 -0.0343 0.5626 0.0343 -0.5626 -0.0343 0.5626 -0.1164 0.1164 -0.1164 0.0000 0.0000 78. (0.00125) RY*( 2) C 10 s( 0.00%)p 1.00( 88.59%)d 0.13( 11.41%) 0.0000 0.0000 0.0000 0.0000 0.0088 0.6653 0.0088 0.6656 0.0000 0.0002 0.0001 0.1859 0.1858 0.2123 0.0001 79. (0.00125) RY*( 3) C 10 s( 0.00%)p 1.00( 88.59%)d 0.13( 11.41%) 0.0000 0.0000 0.0000 0.0000 -0.0051 -0.3844 0.0051 0.3840 0.0102 0.7684 0.2146 0.1072 -0.1074 -0.0001 0.2123 80. (0.00060) RY*( 4) C 10 s( 93.34%)p 0.01( 1.29%)d 0.06( 5.37%) 0.0000 0.0047 0.9646 0.0548 0.0080 -0.0650 -0.0080 0.0650 0.0080 -0.0650 -0.1338 0.1338 -0.1338 0.0000 0.0000 81. (0.00001) RY*( 5) C 10 s( 99.81%)p 0.00( 0.19%)d 0.00( 0.00%) 82. (0.00001) RY*( 6) C 10 s( 2.14%)p 2.59( 5.53%)d43.24( 92.34%) 83. (0.00001) RY*( 7) C 10 s( 2.06%)p 2.70( 5.56%)d44.81( 92.37%) 84. (0.00001) RY*( 8) C 10 s( 2.01%)p 2.78( 5.59%)d45.91( 92.40%) 85. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 4.84%)d19.65( 95.16%) 86. (0.00001) RY*(10) C 10 s( 0.00%)p 1.00( 4.84%)d19.65( 95.16%) 87. (0.01683) RY*( 1) H 11 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 -0.0663 0.0078 -0.0078 88. (0.00003) RY*( 2) H 11 s( 0.42%)p99.99( 99.58%) 89. (0.00003) RY*( 3) H 11 s( 0.03%)p99.99( 99.97%) 90. (0.00000) RY*( 4) H 11 s( 0.05%)p99.99( 99.95%) 91. (0.01683) RY*( 1) H 12 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 -0.0078 0.0663 -0.0078 92. (0.00003) RY*( 2) H 12 s( 0.42%)p99.99( 99.58%) 93. (0.00003) RY*( 3) H 12 s( 0.03%)p99.99( 99.97%) 94. (0.00000) RY*( 4) H 12 s( 0.05%)p99.99( 99.95%) 95. (0.01683) RY*( 1) H 13 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 -0.0078 0.0078 -0.0663 96. (0.00003) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 97. (0.00003) RY*( 3) H 13 s( 0.45%)p99.99( 99.55%) 98. (0.00000) RY*( 4) H 13 s( 0.05%)p99.99( 99.95%) 99. (0.01326) RY*( 1) C 14 s( 0.61%)p99.99( 95.32%)d 6.63( 4.06%) 0.0000 0.0087 0.0682 -0.0375 0.0343 -0.5626 -0.0343 0.5626 -0.0343 0.5626 -0.1164 -0.1164 0.1164 0.0000 0.0000 100. (0.00125) RY*( 2) C 14 s( 0.00%)p 1.00( 88.59%)d 0.13( 11.41%) 0.0000 0.0000 0.0000 0.0000 0.0088 0.6653 0.0088 0.6656 0.0000 -0.0002 -0.0001 0.1859 0.1858 -0.2123 -0.0001 101. (0.00125) RY*( 3) C 14 s( 0.00%)p 1.00( 88.59%)d 0.13( 11.41%) 0.0000 0.0000 0.0000 0.0000 0.0051 0.3844 -0.0051 -0.3840 0.0102 0.7684 0.2146 -0.1072 0.1074 -0.0001 0.2123 102. (0.00060) RY*( 4) C 14 s( 93.34%)p 0.01( 1.29%)d 0.06( 5.37%) 0.0000 0.0047 0.9646 0.0548 -0.0080 0.0650 0.0080 -0.0650 0.0080 -0.0650 -0.1338 -0.1338 0.1338 0.0000 0.0000 103. (0.00001) RY*( 5) C 14 s( 99.81%)p 0.00( 0.19%)d 0.00( 0.00%) 104. (0.00001) RY*( 6) C 14 s( 2.14%)p 2.59( 5.53%)d43.24( 92.34%) 105. (0.00001) RY*( 7) C 14 s( 2.06%)p 2.70( 5.56%)d44.81( 92.37%) 106. (0.00001) RY*( 8) C 14 s( 2.01%)p 2.78( 5.59%)d45.91( 92.40%) 107. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 4.84%)d19.65( 95.16%) 108. (0.00001) RY*(10) C 14 s( 0.00%)p 1.00( 4.84%)d19.65( 95.16%) 109. (0.01683) RY*( 1) H 15 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 0.0078 -0.0078 -0.0663 110. (0.00003) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00003) RY*( 3) H 15 s( 0.45%)p99.99( 99.55%) 112. (0.00000) RY*( 4) H 15 s( 0.05%)p99.99( 99.95%) 113. (0.01683) RY*( 1) H 16 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 0.0663 -0.0078 -0.0078 114. (0.00003) RY*( 2) H 16 s( 0.42%)p99.99( 99.58%) 115. (0.00003) RY*( 3) H 16 s( 0.03%)p99.99( 99.97%) 116. (0.00000) RY*( 4) H 16 s( 0.05%)p99.99( 99.95%) 117. (0.01683) RY*( 1) H 17 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 0.0078 -0.0663 -0.0078 118. (0.00003) RY*( 2) H 17 s( 0.42%)p99.99( 99.58%) 119. (0.00003) RY*( 3) H 17 s( 0.03%)p99.99( 99.97%) 120. (0.00000) RY*( 4) H 17 s( 0.05%)p99.99( 99.95%) 121. (0.05940) BD*( 1) N 1 - C 2 ( 33.94%) 0.5826* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0068 0.0001 -0.4999 -0.0003 -0.4999 -0.0003 -0.4999 -0.0003 -0.0101 -0.0101 -0.0101 0.0000 0.0000 ( 66.06%) -0.8127* C 2 s( 20.28%)p 3.92( 79.57%)d 0.01( 0.16%) -0.0003 -0.4499 0.0197 -0.0017 0.5144 0.0251 0.5144 0.0251 0.5144 0.0251 -0.0230 -0.0230 -0.0230 0.0000 0.0000 122. (0.05940) BD*( 1) N 1 - C 10 ( 33.94%) 0.5826* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0068 0.0001 0.4999 0.0003 -0.4999 -0.0003 0.4999 0.0003 0.0101 -0.0101 0.0101 0.0000 0.0000 ( 66.06%) -0.8127* C 10 s( 20.28%)p 3.92( 79.57%)d 0.01( 0.16%) -0.0003 -0.4499 0.0197 -0.0017 -0.5144 -0.0251 0.5144 0.0251 -0.5144 -0.0251 0.0230 -0.0230 0.0230 0.0000 0.0000 123. (0.05940) BD*( 1) N 1 - C 14 ( 33.94%) 0.5826* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0068 0.0001 -0.4999 -0.0003 0.4999 0.0003 0.4999 0.0003 0.0101 0.0101 -0.0101 0.0000 0.0000 ( 66.06%) -0.8127* C 14 s( 20.28%)p 3.92( 79.57%)d 0.01( 0.16%) -0.0003 -0.4499 0.0197 -0.0017 0.5144 0.0251 -0.5144 -0.0251 -0.5144 -0.0251 0.0230 0.0230 -0.0230 0.0000 0.0000 124. (0.04699) BD*( 1) C 2 - H 3 ( 37.29%) 0.6106* C 2 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 -0.4827 -0.0080 -0.4827 -0.0080 0.5169 -0.0161 -0.0101 0.0134 0.0134 0.0000 -0.0054 ( 62.71%) -0.7919* H 3 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 0.0128 0.0128 -0.0118 125. (0.04699) BD*( 1) C 2 - H 4 ( 37.29%) 0.6106* C 2 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 0.5169 -0.0161 -0.4827 -0.0080 -0.4827 -0.0080 0.0134 0.0134 -0.0101 -0.0047 0.0027 ( 62.71%) -0.7919* H 4 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 -0.0118 0.0128 0.0128 126. (0.04699) BD*( 1) C 2 - H 5 ( 37.29%) 0.6106* C 2 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 -0.4827 -0.0080 0.5169 -0.0161 -0.4827 -0.0080 0.0134 -0.0101 0.0134 0.0047 0.0027 ( 62.71%) -0.7919* H 5 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 0.0128 -0.0118 0.0128 127. (0.04699) BD*( 1) C 6 - H 7 ( 37.29%) 0.6106* C 6 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 0.4827 0.0080 -0.5169 0.0161 -0.4827 -0.0080 0.0134 0.0101 -0.0134 0.0047 0.0027 ( 62.71%) -0.7919* H 7 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 -0.0128 0.0118 0.0128 128. (0.04699) BD*( 1) C 6 - H 8 ( 37.29%) 0.6106* C 6 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 0.4827 0.0080 0.4827 0.0080 0.5169 -0.0161 -0.0101 -0.0134 -0.0134 0.0000 -0.0054 ( 62.71%) -0.7919* H 8 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 -0.0128 -0.0128 -0.0118 129. (0.04699) BD*( 1) C 6 - H 9 ( 37.29%) 0.6106* C 6 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 0.5169 -0.0161 -0.4827 -0.0080 0.4827 0.0080 -0.0134 0.0134 -0.0101 0.0047 -0.0027 ( 62.71%) -0.7919* H 9 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 -0.0118 0.0128 -0.0128 130. (0.04699) BD*( 1) C 10 - H 11 ( 37.29%) 0.6106* C 10 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 -0.5169 0.0161 -0.4827 -0.0080 0.4827 0.0080 -0.0134 0.0134 0.0101 -0.0047 0.0027 ( 62.71%) -0.7919* H 11 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 0.0118 0.0128 -0.0128 131. (0.04699) BD*( 1) C 10 - H 12 ( 37.29%) 0.6106* C 10 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 0.4827 0.0080 0.5169 -0.0161 0.4827 0.0080 -0.0134 -0.0101 -0.0134 0.0047 0.0027 ( 62.71%) -0.7919* H 12 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 -0.0128 -0.0118 -0.0128 132. (0.04699) BD*( 1) C 10 - H 13 ( 37.29%) 0.6106* C 10 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 0.4827 0.0080 -0.4827 -0.0080 -0.5169 0.0161 0.0101 0.0134 -0.0134 0.0000 -0.0054 ( 62.71%) -0.7919* H 13 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 -0.0128 0.0128 0.0118 133. (0.04699) BD*( 1) C 14 - H 15 ( 37.29%) 0.6106* C 14 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 -0.4827 -0.0080 0.4827 0.0080 -0.5169 0.0161 0.0101 -0.0134 0.0134 0.0000 -0.0054 ( 62.71%) -0.7919* H 15 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 0.0128 -0.0128 0.0118 134. (0.04699) BD*( 1) C 14 - H 16 ( 37.29%) 0.6106* C 14 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 -0.5169 0.0161 -0.4827 -0.0080 -0.4827 -0.0080 0.0134 0.0134 0.0101 0.0047 -0.0027 ( 62.71%) -0.7919* H 16 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 0.0118 0.0128 0.0128 135. (0.04699) BD*( 1) C 14 - H 17 ( 37.29%) 0.6106* C 14 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 -0.4827 -0.0080 -0.5169 0.0161 0.4827 0.0080 -0.0134 0.0101 0.0134 0.0047 0.0027 ( 62.71%) -0.7919* H 17 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 0.0128 0.0118 -0.0128 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 ======================================================================================== 6. BD ( 1) C 2 - H 3 129.0 45.0 125.8 45.0 3.2 -- -- -- 7. BD ( 1) C 2 - H 4 56.7 138.9 55.0 135.6 3.2 -- -- -- 8. BD ( 1) C 2 - H 5 56.7 311.1 55.0 314.4 3.2 -- -- -- 9. BD ( 1) C 6 - H 7 56.7 131.1 55.0 134.4 3.2 -- -- -- 10. BD ( 1) C 6 - H 8 129.0 225.0 125.8 225.0 3.2 -- -- -- 11. BD ( 1) C 6 - H 9 56.7 318.9 55.0 315.6 3.2 -- -- -- 12. BD ( 1) C 10 - H 11 123.3 41.1 125.0 44.4 3.2 -- -- -- 13. BD ( 1) C 10 - H 12 123.3 228.9 125.0 225.6 3.2 -- -- -- 14. BD ( 1) C 10 - H 13 51.0 135.0 54.2 135.0 3.2 -- -- -- 15. BD ( 1) C 14 - H 15 51.0 315.0 54.2 315.0 3.2 -- -- -- 16. BD ( 1) C 14 - H 16 123.3 221.1 125.0 224.4 3.2 -- -- -- 17. BD ( 1) C 14 - H 17 123.3 48.9 125.0 45.6 3.2 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 57. RY*( 3) C 6 0.57 1.57 0.038 1. BD ( 1) N 1 - C 2 / 78. RY*( 2) C 10 0.42 1.57 0.033 1. BD ( 1) N 1 - C 2 /100. RY*( 2) C 14 0.42 1.57 0.033 1. BD ( 1) N 1 - C 2 /128. BD*( 1) C 6 - H 8 0.43 1.13 0.028 1. BD ( 1) N 1 - C 2 /131. BD*( 1) C 10 - H 12 0.43 1.13 0.028 1. BD ( 1) N 1 - C 2 /134. BD*( 1) C 14 - H 16 0.43 1.13 0.028 2. BD ( 1) N 1 - C 6 / 35. RY*( 3) C 2 0.57 1.57 0.038 2. BD ( 1) N 1 - C 6 / 78. RY*( 2) C 10 0.42 1.57 0.033 2. BD ( 1) N 1 - C 6 /100. RY*( 2) C 14 0.42 1.57 0.033 2. BD ( 1) N 1 - C 6 /124. BD*( 1) C 2 - H 3 0.43 1.13 0.028 2. BD ( 1) N 1 - C 6 /130. BD*( 1) C 10 - H 11 0.43 1.13 0.028 2. BD ( 1) N 1 - C 6 /135. BD*( 1) C 14 - H 17 0.43 1.13 0.028 3. BD*( 1) N 1 - C 6 / 55. RY*( 1) C 6 3.45 0.40 0.175 3. BD*( 1) N 1 - C 6 / 58. RY*( 4) C 6 0.35 1.19 0.105 4. BD ( 1) N 1 - C 10 / 34. RY*( 2) C 2 0.42 1.57 0.033 4. BD ( 1) N 1 - C 10 / 56. RY*( 2) C 6 0.42 1.57 0.033 4. BD ( 1) N 1 - C 10 /101. RY*( 3) C 14 0.57 1.57 0.038 4. BD ( 1) N 1 - C 10 /126. BD*( 1) C 2 - H 5 0.43 1.13 0.028 4. BD ( 1) N 1 - C 10 /129. BD*( 1) C 6 - H 9 0.43 1.13 0.028 4. BD ( 1) N 1 - C 10 /133. BD*( 1) C 14 - H 15 0.43 1.13 0.028 5. BD ( 1) N 1 - C 14 / 34. RY*( 2) C 2 0.42 1.57 0.033 5. BD ( 1) N 1 - C 14 / 56. RY*( 2) C 6 0.42 1.57 0.033 5. BD ( 1) N 1 - C 14 / 79. RY*( 3) C 10 0.57 1.57 0.038 5. BD ( 1) N 1 - C 14 /125. BD*( 1) C 2 - H 4 0.43 1.13 0.028 5. BD ( 1) N 1 - C 14 /127. BD*( 1) C 6 - H 7 0.43 1.13 0.028 5. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 0.43 1.13 0.028 6. BD ( 1) C 2 - H 3 / 3. BD*( 1) N 1 - C 6 1.18 0.76 0.039 7. BD ( 1) C 2 - H 4 /123. BD*( 1) N 1 - C 14 1.18 0.76 0.039 8. BD ( 1) C 2 - H 5 /122. BD*( 1) N 1 - C 10 1.18 0.76 0.039 9. BD ( 1) C 6 - H 7 /123. BD*( 1) N 1 - C 14 1.18 0.76 0.039 10. BD ( 1) C 6 - H 8 /121. BD*( 1) N 1 - C 2 1.18 0.76 0.039 11. BD ( 1) C 6 - H 9 /122. BD*( 1) N 1 - C 10 1.18 0.76 0.039 12. BD ( 1) C 10 - H 11 / 3. BD*( 1) N 1 - C 6 1.18 0.76 0.039 13. BD ( 1) C 10 - H 12 /121. BD*( 1) N 1 - C 2 1.18 0.76 0.039 14. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 1.18 0.76 0.039 15. BD ( 1) C 14 - H 15 /122. BD*( 1) N 1 - C 10 1.18 0.76 0.039 16. BD ( 1) C 14 - H 16 /121. BD*( 1) N 1 - C 2 1.18 0.76 0.039 17. BD ( 1) C 14 - H 17 / 3. BD*( 1) N 1 - C 6 1.18 0.76 0.039 18. CR ( 1) N 1 / 33. RY*( 1) C 2 0.47 14.92 0.107 18. CR ( 1) N 1 / 55. RY*( 1) C 6 0.47 14.92 0.107 18. CR ( 1) N 1 / 77. RY*( 1) C 10 0.47 14.92 0.107 18. CR ( 1) N 1 / 99. RY*( 1) C 14 0.47 14.92 0.107 19. CR ( 1) C 2 / 43. RY*( 1) H 3 0.30 10.77 0.072 19. CR ( 1) C 2 / 47. RY*( 1) H 4 0.30 10.77 0.072 19. CR ( 1) C 2 / 51. RY*( 1) H 5 0.30 10.77 0.072 20. CR ( 1) C 6 / 65. RY ( 1) H 7 0.30 10.77 0.072 20. CR ( 1) C 6 / 69. RY*( 1) H 8 0.30 10.77 0.072 20. CR ( 1) C 6 / 73. RY*( 1) H 9 0.30 10.77 0.072 21. CR ( 1) C 10 / 87. RY*( 1) H 11 0.30 10.77 0.072 21. CR ( 1) C 10 / 91. RY*( 1) H 12 0.30 10.77 0.072 21. CR ( 1) C 10 / 95. RY*( 1) H 13 0.30 10.77 0.072 22. CR ( 1) C 14 /109. RY*( 1) H 15 0.30 10.77 0.072 22. CR ( 1) C 14 /113. RY*( 1) H 16 0.30 10.77 0.072 22. CR ( 1) C 14 /117. RY*( 1) H 17 0.30 10.77 0.072 121. BD*( 1) N 1 - C 2 / 33. RY*( 1) C 2 3.45 0.40 0.175 121. BD*( 1) N 1 - C 2 / 36. RY*( 4) C 2 0.35 1.19 0.105 122. BD*( 1) N 1 - C 10 / 77. RY*( 1) C 10 3.45 0.40 0.175 122. BD*( 1) N 1 - C 10 / 80. RY*( 4) C 10 0.35 1.19 0.105 123. BD*( 1) N 1 - C 14 / 99. RY*( 1) C 14 3.45 0.40 0.175 123. BD*( 1) N 1 - C 14 /102. RY*( 4) C 14 0.35 1.19 0.105 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 0.99296 -0.68283 57(v),128(v),131(v),134(v) 78(v),100(v) 2. BD ( 1) N 1 - C 6 0.99296 -0.68283 35(v),124(v),130(v),135(v) 100(v),78(v) 3. BD*( 1) N 1 - C 6 0.05940 0.24540 4. BD ( 1) N 1 - C 10 0.99296 -0.68283 101(v),126(v),129(v),133(v) 34(v),56(v) 5. BD ( 1) N 1 - C 14 0.99296 -0.68283 79(v),125(v),127(v),132(v) 56(v),34(v) 6. BD ( 1) C 2 - H 3 0.99612 -0.51196 3(v) 7. BD ( 1) C 2 - H 4 0.99612 -0.51196 123(v) 8. BD ( 1) C 2 - H 5 0.99612 -0.51196 122(v) 9. BD ( 1) C 6 - H 7 0.99612 -0.51196 123(v) 10. BD ( 1) C 6 - H 8 0.99612 -0.51196 121(v) 11. BD ( 1) C 6 - H 9 0.99612 -0.51196 122(v) 12. BD ( 1) C 10 - H 11 0.99612 -0.51196 3(v) 13. BD ( 1) C 10 - H 12 0.99612 -0.51196 121(v) 14. BD ( 1) C 10 - H 13 0.99612 -0.51196 123(v) 15. BD ( 1) C 14 - H 15 0.99612 -0.51196 122(v) 16. BD ( 1) C 14 - H 16 0.99612 -0.51196 121(v) 17. BD ( 1) C 14 - H 17 0.99612 -0.51196 3(v) 18. CR ( 1) N 1 0.99979 -14.26617 33(v),55(v),77(v),99(v) 19. CR ( 1) C 2 0.99975 -10.08817 43(v),47(v),51(v) 20. CR ( 1) C 6 0.99975 -10.08817 65(v),69(v),73(v) 21. CR ( 1) C 10 0.99975 -10.08817 87(v),91(v),95(v) 22. CR ( 1) C 14 0.99975 -10.08817 109(v),113(v),117(v) 23. RY*( 1) N 1 0.00431 1.72682 24. RY*( 2) N 1 0.00032 1.91214 25. RY*( 3) N 1 0.00032 1.91214 26. RY*( 4) N 1 0.00027 2.34320 27. RY*( 5) N 1 0.00027 2.34320 28. RY*( 6) N 1 0.00027 2.34320 29. RY*( 7) N 1 0.00013 0.95752 30. RY*( 8) N 1 0.00013 0.95752 31. RY*( 9) N 1 0.00013 0.95752 32. RY*( 10) N 1 0.00004 4.08397 33. RY*( 1) C 2 0.01326 0.65031 34. RY*( 2) C 2 0.00125 0.88373 35. RY*( 3) C 2 0.00125 0.88373 36. RY*( 4) C 2 0.00060 1.44020 37. RY*( 5) C 2 0.00001 4.22682 38. RY*( 6) C 2 0.00001 2.30792 39. RY*( 7) C 2 0.00001 2.30985 40. RY*( 8) C 2 0.00001 2.31112 41. RY*( 9) C 2 0.00001 2.01263 42. RY*( 10) C 2 0.00001 2.01263 43. RY*( 1) H 3 0.01683 0.68029 44. RY*( 2) H 3 0.00003 2.35326 45. RY*( 3) H 3 0.00003 2.37069 46. RY*( 4) H 3 0.00000 2.89991 47. RY*( 1) H 4 0.01683 0.68029 48. RY*( 2) H 4 0.00003 2.36960 49. RY*( 3) H 4 0.00003 2.35436 50. RY*( 4) H 4 0.00000 2.89991 51. RY*( 1) H 5 0.01683 0.68029 52. RY*( 2) H 5 0.00003 2.36960 53. RY*( 3) H 5 0.00003 2.35436 54. RY*( 4) H 5 0.00000 2.89991 55. RY*( 1) C 6 0.01326 0.65031 56. RY*( 2) C 6 0.00125 0.88373 57. RY*( 3) C 6 0.00125 0.88373 58. RY*( 4) C 6 0.00060 1.44020 59. RY*( 5) C 6 0.00001 4.22682 60. RY*( 6) C 6 0.00001 2.30792 61. RY*( 7) C 6 0.00001 2.30985 62. RY*( 8) C 6 0.00001 2.31112 63. RY*( 9) C 6 0.00001 2.01263 64. RY*( 10) C 6 0.00001 2.01263 65. RY ( 1) H 7 0.01683 0.68029 66. RY*( 2) H 7 0.00003 2.36960 67. RY*( 3) H 7 0.00003 2.35436 68. RY*( 4) H 7 0.00000 2.89991 69. RY*( 1) H 8 0.01683 0.68029 70. RY*( 2) H 8 0.00003 2.35326 71. RY*( 3) H 8 0.00003 2.37069 72. RY*( 4) H 8 0.00000 2.89991 73. RY*( 1) H 9 0.01683 0.68029 74. RY*( 2) H 9 0.00003 2.36960 75. RY*( 3) H 9 0.00003 2.35436 76. RY*( 4) H 9 0.00000 2.89991 77. RY*( 1) C 10 0.01326 0.65031 78. RY*( 2) C 10 0.00125 0.88373 79. RY*( 3) C 10 0.00125 0.88373 80. RY*( 4) C 10 0.00060 1.44020 81. RY*( 5) C 10 0.00001 4.22682 82. RY*( 6) C 10 0.00001 2.30792 83. RY*( 7) C 10 0.00001 2.30985 84. RY*( 8) C 10 0.00001 2.31112 85. RY*( 9) C 10 0.00001 2.01263 86. RY*( 10) C 10 0.00001 2.01263 87. RY*( 1) H 11 0.01683 0.68029 88. RY*( 2) H 11 0.00003 2.36960 89. RY*( 3) H 11 0.00003 2.35436 90. RY*( 4) H 11 0.00000 2.89991 91. RY*( 1) H 12 0.01683 0.68029 92. RY*( 2) H 12 0.00003 2.36960 93. RY*( 3) H 12 0.00003 2.35436 94. RY*( 4) H 12 0.00000 2.89991 95. RY*( 1) H 13 0.01683 0.68029 96. RY*( 2) H 13 0.00003 2.35326 97. RY*( 3) H 13 0.00003 2.37069 98. RY*( 4) H 13 0.00000 2.89991 99. RY*( 1) C 14 0.01326 0.65031 100. RY*( 2) C 14 0.00125 0.88373 101. RY*( 3) C 14 0.00125 0.88373 102. RY*( 4) C 14 0.00060 1.44020 103. RY*( 5) C 14 0.00001 4.22682 104. RY*( 6) C 14 0.00001 2.30792 105. RY*( 7) C 14 0.00001 2.30985 106. RY*( 8) C 14 0.00001 2.31112 107. RY*( 9) C 14 0.00001 2.01263 108. RY*( 10) C 14 0.00001 2.01263 109. RY*( 1) H 15 0.01683 0.68029 110. RY*( 2) H 15 0.00003 2.35326 111. RY*( 3) H 15 0.00003 2.37069 112. RY*( 4) H 15 0.00000 2.89991 113. RY*( 1) H 16 0.01683 0.68029 114. RY*( 2) H 16 0.00003 2.36960 115. RY*( 3) H 16 0.00003 2.35436 116. RY*( 4) H 16 0.00000 2.89991 117. RY*( 1) H 17 0.01683 0.68029 118. RY*( 2) H 17 0.00003 2.36960 119. RY*( 3) H 17 0.00003 2.35436 120. RY*( 4) H 17 0.00000 2.89991 121. BD*( 1) N 1 - C 2 0.05940 0.24540 122. BD*( 1) N 1 - C 10 0.05940 0.24540 123. BD*( 1) N 1 - C 14 0.05940 0.24540 124. BD*( 1) C 2 - H 3 0.04699 0.44558 125. BD*( 1) C 2 - H 4 0.04699 0.44558 126. BD*( 1) C 2 - H 5 0.04699 0.44558 127. BD*( 1) C 6 - H 7 0.04699 0.44558 128. BD*( 1) C 6 - H 8 0.04699 0.44558 129. BD*( 1) C 6 - H 9 0.04699 0.44558 130. BD*( 1) C 10 - H 11 0.04699 0.44558 131. BD*( 1) C 10 - H 12 0.04699 0.44558 132. BD*( 1) C 10 - H 13 0.04699 0.44558 133. BD*( 1) C 14 - H 15 0.04699 0.44558 134. BD*( 1) C 14 - H 16 0.04699 0.44558 135. BD*( 1) C 14 - H 17 0.04699 0.44558 ------------------------------- Total Lewis 20.92414 ( 95.1097%) Valence non-Lewis 0.80147 ( 3.6430%) Rydberg non-Lewis 0.27439 ( 1.2472%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 -0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 0.99976 -14.26367 2 N 1 S Val( 2S) 0.63137 -0.60272 3 N 1 S Ryd( 3S) 0.00042 1.71998 4 N 1 S Ryd( 4S) 0.00003 4.09812 5 N 1 px Val( 2p) 0.66598 -0.27673 6 N 1 px Ryd( 3p) 0.00012 0.97192 7 N 1 py Val( 2p) 0.66598 -0.27673 8 N 1 py Ryd( 3p) 0.00012 0.97192 9 N 1 pz Val( 2p) 0.66598 -0.27673 10 N 1 pz Ryd( 3p) 0.00012 0.97192 11 N 1 dxy Ryd( 3d) 0.00052 2.33555 12 N 1 dxz Ryd( 3d) 0.00052 2.33555 13 N 1 dyz Ryd( 3d) 0.00052 2.33555 14 N 1 dx2y2 Ryd( 3d) 0.00033 1.91345 15 N 1 dz2 Ryd( 3d) 0.00033 1.91345 16 C 2 S Cor( 1S) 0.99974 -10.08647 17 C 2 S Val( 2S) 0.55453 -0.27440 18 C 2 S Ryd( 3S) 0.00063 1.31395 19 C 2 S Ryd( 4S) 0.00001 4.29225 20 C 2 px Val( 2p) 0.54800 -0.08332 21 C 2 px Ryd( 3p) 0.00131 0.67619 22 C 2 py Val( 2p) 0.54800 -0.08332 23 C 2 py Ryd( 3p) 0.00131 0.67619 24 C 2 pz Val( 2p) 0.54800 -0.08332 25 C 2 pz Ryd( 3p) 0.00131 0.67619 26 C 2 dxy Ryd( 3d) 0.00057 2.45652 27 C 2 dxz Ryd( 3d) 0.00057 2.45652 28 C 2 dyz Ryd( 3d) 0.00057 2.45652 29 C 2 dx2y2 Ryd( 3d) 0.00010 2.05800 30 C 2 dz2 Ryd( 3d) 0.00010 2.05800 31 H 3 S Val( 1S) 0.37823 0.06698 32 H 3 S Ryd( 2S) 0.00060 0.68728 33 H 3 px Ryd( 2p) 0.00008 2.53841 34 H 3 py Ryd( 2p) 0.00008 2.53841 35 H 3 pz Ryd( 2p) 0.00009 2.57286 36 H 4 S Val( 1S) 0.37823 0.06698 37 H 4 S Ryd( 2S) 0.00060 0.68728 38 H 4 px Ryd( 2p) 0.00009 2.57286 39 H 4 py Ryd( 2p) 0.00008 2.53841 40 H 4 pz Ryd( 2p) 0.00008 2.53841 41 H 5 S Val( 1S) 0.37823 0.06698 42 H 5 S Ryd( 2S) 0.00060 0.68728 43 H 5 px Ryd( 2p) 0.00008 2.53841 44 H 5 py Ryd( 2p) 0.00009 2.57286 45 H 5 pz Ryd( 2p) 0.00008 2.53841 46 C 6 S Cor( 1S) 0.99974 -10.08647 47 C 6 S Val( 2S) 0.55453 -0.27440 48 C 6 S Ryd( 3S) 0.00063 1.31395 49 C 6 S Ryd( 4S) 0.00001 4.29225 50 C 6 px Val( 2p) 0.54800 -0.08332 51 C 6 px Ryd( 3p) 0.00131 0.67619 52 C 6 py Val( 2p) 0.54800 -0.08332 53 C 6 py Ryd( 3p) 0.00131 0.67619 54 C 6 pz Val( 2p) 0.54800 -0.08332 55 C 6 pz Ryd( 3p) 0.00131 0.67619 56 C 6 dxy Ryd( 3d) 0.00057 2.45652 57 C 6 dxz Ryd( 3d) 0.00057 2.45652 58 C 6 dyz Ryd( 3d) 0.00057 2.45652 59 C 6 dx2y2 Ryd( 3d) 0.00010 2.05800 60 C 6 dz2 Ryd( 3d) 0.00010 2.05800 61 H 7 S Val( 1S) 0.37823 0.06698 62 H 7 S Ryd( 2S) 0.00060 0.68728 63 H 7 px Ryd( 2p) 0.00008 2.53841 64 H 7 py Ryd( 2p) 0.00009 2.57286 65 H 7 pz Ryd( 2p) 0.00008 2.53841 66 H 8 S Val( 1S) 0.37823 0.06698 67 H 8 S Ryd( 2S) 0.00060 0.68728 68 H 8 px Ryd( 2p) 0.00008 2.53841 69 H 8 py Ryd( 2p) 0.00008 2.53841 70 H 8 pz Ryd( 2p) 0.00009 2.57286 71 H 9 S Val( 1S) 0.37823 0.06698 72 H 9 S Ryd( 2S) 0.00060 0.68728 73 H 9 px Ryd( 2p) 0.00009 2.57286 74 H 9 py Ryd( 2p) 0.00008 2.53841 75 H 9 pz Ryd( 2p) 0.00008 2.53841 76 C 10 S Cor( 1S) 0.99974 -10.08647 77 C 10 S Val( 2S) 0.55453 -0.27440 78 C 10 S Ryd( 3S) 0.00063 1.31395 79 C 10 S Ryd( 4S) 0.00001 4.29225 80 C 10 px Val( 2p) 0.54800 -0.08332 81 C 10 px Ryd( 3p) 0.00131 0.67619 82 C 10 py Val( 2p) 0.54800 -0.08332 83 C 10 py Ryd( 3p) 0.00131 0.67619 84 C 10 pz Val( 2p) 0.54800 -0.08332 85 C 10 pz Ryd( 3p) 0.00131 0.67619 86 C 10 dxy Ryd( 3d) 0.00057 2.45652 87 C 10 dxz Ryd( 3d) 0.00057 2.45652 88 C 10 dyz Ryd( 3d) 0.00057 2.45652 89 C 10 dx2y2 Ryd( 3d) 0.00010 2.05800 90 C 10 dz2 Ryd( 3d) 0.00010 2.05800 91 H 11 S Val( 1S) 0.37823 0.06698 92 H 11 S Ryd( 2S) 0.00060 0.68728 93 H 11 px Ryd( 2p) 0.00009 2.57286 94 H 11 py Ryd( 2p) 0.00008 2.53841 95 H 11 pz Ryd( 2p) 0.00008 2.53841 96 H 12 S Val( 1S) 0.37823 0.06698 97 H 12 S Ryd( 2S) 0.00060 0.68728 98 H 12 px Ryd( 2p) 0.00008 2.53841 99 H 12 py Ryd( 2p) 0.00009 2.57286 100 H 12 pz Ryd( 2p) 0.00008 2.53841 101 H 13 S Val( 1S) 0.37823 0.06698 102 H 13 S Ryd( 2S) 0.00060 0.68728 103 H 13 px Ryd( 2p) 0.00008 2.53841 104 H 13 py Ryd( 2p) 0.00008 2.53841 105 H 13 pz Ryd( 2p) 0.00009 2.57286 106 C 14 S Cor( 1S) 0.99974 -10.08647 107 C 14 S Val( 2S) 0.55453 -0.27440 108 C 14 S Ryd( 3S) 0.00063 1.31395 109 C 14 S Ryd( 4S) 0.00001 4.29225 110 C 14 px Val( 2p) 0.54800 -0.08332 111 C 14 px Ryd( 3p) 0.00131 0.67619 112 C 14 py Val( 2p) 0.54800 -0.08332 113 C 14 py Ryd( 3p) 0.00131 0.67619 114 C 14 pz Val( 2p) 0.54800 -0.08332 115 C 14 pz Ryd( 3p) 0.00131 0.67619 116 C 14 dxy Ryd( 3d) 0.00057 2.45652 117 C 14 dxz Ryd( 3d) 0.00057 2.45652 118 C 14 dyz Ryd( 3d) 0.00057 2.45652 119 C 14 dx2y2 Ryd( 3d) 0.00010 2.05800 120 C 14 dz2 Ryd( 3d) 0.00010 2.05800 121 H 15 S Val( 1S) 0.37823 0.06698 122 H 15 S Ryd( 2S) 0.00060 0.68728 123 H 15 px Ryd( 2p) 0.00008 2.53841 124 H 15 py Ryd( 2p) 0.00008 2.53841 125 H 15 pz Ryd( 2p) 0.00009 2.57286 126 H 16 S Val( 1S) 0.37823 0.06698 127 H 16 S Ryd( 2S) 0.00060 0.68728 128 H 16 px Ryd( 2p) 0.00009 2.57286 129 H 16 py Ryd( 2p) 0.00008 2.53841 130 H 16 pz Ryd( 2p) 0.00008 2.53841 131 H 17 S Val( 1S) 0.37823 0.06698 132 H 17 S Ryd( 2S) 0.00060 0.68728 133 H 17 px Ryd( 2p) 0.00008 2.53841 134 H 17 py Ryd( 2p) 0.00009 2.57286 135 H 17 pz Ryd( 2p) 0.00008 2.53841 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.13207 0.99976 2.62930 0.00302 3.63207 C 2 -0.20473 0.99974 2.19851 0.00648 3.20473 H 3 0.12092 0.00000 0.37823 0.00085 0.37908 H 4 0.12092 0.00000 0.37823 0.00085 0.37908 H 5 0.12092 0.00000 0.37823 0.00085 0.37908 C 6 -0.20473 0.99974 2.19851 0.00648 3.20473 H 7 0.12092 0.00000 0.37823 0.00085 0.37908 H 8 0.12092 0.00000 0.37823 0.00085 0.37908 H 9 0.12092 0.00000 0.37823 0.00085 0.37908 C 10 -0.20473 0.99974 2.19851 0.00648 3.20473 H 11 0.12092 0.00000 0.37823 0.00085 0.37908 H 12 0.12092 0.00000 0.37823 0.00085 0.37908 H 13 0.12092 0.00000 0.37823 0.00085 0.37908 C 14 -0.20473 0.99974 2.19851 0.00648 3.20473 H 15 0.12092 0.00000 0.37823 0.00085 0.37908 H 16 0.12092 0.00000 0.37823 0.00085 0.37908 H 17 0.12092 0.00000 0.37823 0.00085 0.37908 ======================================================================= * Total * 0.50000 4.99870 15.96215 0.03916 21.00000 Natural Population -------------------------------------------------------- Core 4.99870 ( 99.9739% of 5) Valence 15.96215 ( 99.7634% of 16) Natural Minimal Basis 20.96084 ( 99.8135% of 21) Natural Rydberg Basis 0.03916 ( 0.1865% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.63)2p( 2.00) C 2 [core]2S( 0.55)2p( 1.64) H 3 1S( 0.38) H 4 1S( 0.38) H 5 1S( 0.38) C 6 [core]2S( 0.55)2p( 1.64) H 7 1S( 0.38) H 8 1S( 0.38) H 9 1S( 0.38) C 10 [core]2S( 0.55)2p( 1.64) H 11 1S( 0.38) H 12 1S( 0.38) H 13 1S( 0.38) C 14 [core]2S( 0.55)2p( 1.64) H 15 1S( 0.38) H 16 1S( 0.38) H 17 1S( 0.38) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.91544 0.08456 5 16 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.99869 ( 99.974% of 5) Valence Lewis 15.91674 ( 99.480% of 16) ================== ============================ Total Lewis 20.91544 ( 99.597% of 21) ----------------------------------------------------- Valence non-Lewis 0.06395 ( 0.305% of 21) Rydberg non-Lewis 0.02062 ( 0.098% of 21) ================== ============================ Total non-Lewis 0.08456 ( 0.403% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99252) BD ( 1) N 1 - C 2 ( 65.95%) 0.8121* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.4999 -0.0072 0.0000 0.4999 -0.0004 0.4999 -0.0004 0.4999 -0.0004 0.0103 0.0103 0.0103 0.0000 0.0000 ( 34.05%) 0.5835* C 2 s( 19.32%)p 4.17( 80.51%)d 0.01( 0.17%) 0.0003 0.4390 -0.0206 0.0018 -0.5175 -0.0243 -0.5175 -0.0243 -0.5175 -0.0243 0.0242 0.0242 0.0242 0.0000 0.0000 2. (0.99252) BD ( 1) N 1 - C 6 ( 65.95%) 0.8121* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.4999 0.0072 0.0000 0.4999 -0.0004 0.4999 -0.0004 -0.4999 0.0004 -0.0103 0.0103 0.0103 0.0000 0.0000 ( 34.05%) 0.5835* C 6 s( 19.32%)p 4.17( 80.51%)d 0.01( 0.17%) -0.0003 -0.4390 0.0206 -0.0018 -0.5175 -0.0243 -0.5175 -0.0243 0.5175 0.0243 -0.0242 0.0242 0.0242 0.0000 0.0000 3. (0.99252) BD ( 1) N 1 - C 10 ( 65.95%) 0.8121* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.4999 0.0072 0.0000 0.4999 -0.0004 -0.4999 0.0004 0.4999 -0.0004 0.0103 -0.0103 0.0103 0.0000 0.0000 ( 34.05%) 0.5835* C 10 s( 19.32%)p 4.17( 80.51%)d 0.01( 0.17%) -0.0003 -0.4390 0.0206 -0.0018 -0.5175 -0.0243 0.5175 0.0243 -0.5175 -0.0243 0.0242 -0.0242 0.0242 0.0000 0.0000 4. (0.99252) BD ( 1) N 1 - C 14 ( 65.95%) 0.8121* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.4999 -0.0072 0.0000 0.4999 -0.0004 -0.4999 0.0004 -0.4999 0.0004 -0.0103 -0.0103 0.0103 0.0000 0.0000 ( 34.05%) 0.5835* C 14 s( 19.32%)p 4.17( 80.51%)d 0.01( 0.17%) 0.0003 0.4390 -0.0206 0.0018 -0.5175 -0.0243 0.5175 0.0243 0.5175 0.0243 -0.0242 -0.0242 0.0242 0.0000 0.0000 5. (0.99555) BD ( 1) C 2 - H 3 ( 62.11%) 0.7881* C 2 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 0.5187 0.0019 0.0000 0.4790 0.0095 0.4790 0.0095 -0.5207 0.0169 0.0077 -0.0150 -0.0150 0.0000 0.0065 ( 37.89%) 0.6155* H 3 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 -0.0130 -0.0130 0.0128 6. (0.99555) BD ( 1) C 2 - H 4 ( 62.11%) 0.7881* C 2 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 0.5187 0.0019 0.0000 -0.5207 0.0169 0.4790 0.0095 0.4790 0.0095 -0.0150 -0.0150 0.0077 0.0056 -0.0032 ( 37.89%) 0.6155* H 4 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 0.0128 -0.0130 -0.0130 7. (0.99555) BD ( 1) C 2 - H 5 ( 62.11%) 0.7881* C 2 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 0.5187 0.0019 0.0000 0.4790 0.0095 -0.5207 0.0169 0.4790 0.0095 -0.0150 0.0077 -0.0150 -0.0056 -0.0032 ( 37.89%) 0.6155* H 5 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 -0.0130 0.0128 -0.0130 8. (0.99555) BD ( 1) C 6 - H 7 ( 62.11%) 0.7881* C 6 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 0.5187 0.0019 0.0000 -0.4790 -0.0095 0.5207 -0.0169 0.4790 0.0095 -0.0150 -0.0077 0.0150 -0.0056 -0.0032 ( 37.89%) 0.6155* H 7 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 0.0130 -0.0128 -0.0130 9. (0.99555) BD ( 1) C 6 - H 8 ( 62.11%) 0.7881* C 6 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 0.5187 0.0019 0.0000 -0.4790 -0.0095 -0.4790 -0.0095 -0.5207 0.0169 0.0077 0.0150 0.0150 0.0000 0.0065 ( 37.89%) 0.6155* H 8 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 0.0130 0.0130 0.0128 10. (0.99555) BD ( 1) C 6 - H 9 ( 62.11%) 0.7881* C 6 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 -0.5187 -0.0019 0.0000 -0.5207 0.0169 0.4790 0.0095 -0.4790 -0.0095 0.0150 -0.0150 0.0077 -0.0056 0.0032 ( 37.89%) 0.6155* H 9 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 0.0128 -0.0130 0.0130 11. (0.99555) BD ( 1) C 10 - H 11 ( 62.11%) 0.7881* C 10 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 0.5187 0.0019 0.0000 0.5207 -0.0169 0.4790 0.0095 -0.4790 -0.0095 0.0150 -0.0150 -0.0077 0.0056 -0.0032 ( 37.89%) 0.6155* H 11 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 -0.0128 -0.0130 0.0130 12. (0.99555) BD ( 1) C 10 - H 12 ( 62.11%) 0.7881* C 10 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 0.5187 0.0019 0.0000 -0.4790 -0.0095 -0.5207 0.0169 -0.4790 -0.0095 0.0150 0.0077 0.0150 -0.0056 -0.0032 ( 37.89%) 0.6155* H 12 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 0.0130 0.0128 0.0130 13. (0.99555) BD ( 1) C 10 - H 13 ( 62.11%) 0.7881* C 10 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 0.5187 0.0019 0.0000 -0.4790 -0.0095 0.4790 0.0095 0.5207 -0.0169 -0.0077 -0.0150 0.0150 0.0000 0.0065 ( 37.89%) 0.6155* H 13 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 0.0130 -0.0130 -0.0128 14. (0.99555) BD ( 1) C 14 - H 15 ( 62.11%) 0.7881* C 14 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 0.5187 0.0019 0.0000 0.4790 0.0095 -0.4790 -0.0095 0.5207 -0.0169 -0.0077 0.0150 -0.0150 0.0000 0.0065 ( 37.89%) 0.6155* H 15 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 -0.0130 0.0130 -0.0128 15. (0.99555) BD ( 1) C 14 - H 16 ( 62.11%) 0.7881* C 14 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 -0.5187 -0.0019 0.0000 0.5207 -0.0169 0.4790 0.0095 0.4790 0.0095 -0.0150 -0.0150 -0.0077 -0.0056 0.0032 ( 37.89%) 0.6155* H 16 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 -0.0128 -0.0130 -0.0130 16. (0.99555) BD ( 1) C 14 - H 17 ( 62.11%) 0.7881* C 14 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 0.5187 0.0019 0.0000 0.4790 0.0095 0.5207 -0.0169 -0.4790 -0.0095 0.0150 -0.0077 -0.0150 -0.0056 -0.0032 ( 37.89%) 0.6155* H 17 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 -0.0130 -0.0128 0.0130 17. (0.99976) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (0.99973) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.99973) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (0.99973) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.99973) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00035) RY*( 1) N 1 s(100.00%) 0.0000 0.0137 0.9514 -0.3075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (0.00033) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 24. (0.00033) RY*( 3) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 25. (0.00028) RY*( 4) N 1 s( 0.00%)p 1.00( 2.63%)d37.09( 97.37%) 0.0000 0.0000 0.0000 0.0000 -0.0204 -0.1607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9868 0.0000 0.0000 26. (0.00028) RY*( 5) N 1 s( 0.00%)p 1.00( 2.63%)d37.09( 97.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0204 -0.1607 0.9868 0.0000 0.0000 0.0000 0.0000 27. (0.00028) RY*( 6) N 1 s( 0.00%)p 1.00( 2.63%)d37.09( 97.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0204 -0.1607 0.0000 0.0000 0.0000 0.9868 0.0000 0.0000 0.0000 28. (0.00012) RY*( 7) N 1 s( 0.00%)p 1.00( 97.42%)d 0.03( 2.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9870 0.1607 0.0000 0.0000 0.0000 0.0000 29. (0.00012) RY*( 8) N 1 s( 0.00%)p 1.00( 97.42%)d 0.03( 2.58%) 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1607 0.0000 0.0000 30. (0.00012) RY*( 9) N 1 s( 0.00%)p 1.00( 97.42%)d 0.03( 2.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9870 0.0000 0.0000 0.0000 0.1607 0.0000 0.0000 0.0000 31. (0.00000) RY*(10) N 1 s(100.00%) 32. (0.00128) RY*( 1) C 2 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 -0.0081 -0.6730 0.0079 0.6614 0.0001 0.0116 0.0032 0.1812 -0.1843 0.2064 -0.0031 33. (0.00128) RY*( 2) C 2 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 -0.0045 -0.3752 -0.0047 -0.3952 0.0092 0.7704 0.2110 -0.1083 -0.1028 -0.0031 -0.2064 34. (0.00075) RY*( 3) C 2 s( 63.36%)p 0.55( 35.09%)d 0.02( 1.55%) 0.0000 -0.0031 0.7948 0.0433 -0.0240 0.3411 -0.0240 0.3411 -0.0240 0.3411 0.0720 0.0720 0.0720 0.0000 0.0000 35. (0.00014) RY*( 4) C 2 s( 35.21%)p 1.76( 61.90%)d 0.08( 2.89%) 0.0000 0.0143 0.5471 0.2293 0.0229 -0.4537 0.0229 -0.4537 0.0229 -0.4537 0.0982 0.0982 0.0982 0.0000 0.0000 36. (0.00000) RY*( 5) C 2 s( 97.37%)p 0.03( 2.63%)d 0.00( 0.00%) 37. (0.00001) RY*( 6) C 2 s( 1.29%)p 3.85( 4.97%)d72.52( 93.73%) 38. (0.00001) RY*( 7) C 2 s( 1.32%)p 3.75( 4.94%)d71.07( 93.74%) 39. (0.00001) RY*( 8) C 2 s( 1.43%)p 3.35( 4.79%)d65.71( 93.79%) 40. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 3.96%)d24.23( 96.04%) 41. (0.00001) RY*(10) C 2 s( 0.00%)p 1.00( 3.97%)d24.21( 96.03%) 42. (0.00033) RY*( 1) H 3 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 -0.0052 -0.0052 -0.0972 43. (0.00003) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00002) RY*( 3) H 3 s( 0.90%)p99.99( 99.10%) 45. (0.00000) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 46. (0.00033) RY*( 1) H 4 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 -0.0972 -0.0052 -0.0052 47. (0.00002) RY*( 2) H 4 s( 0.90%)p99.99( 99.10%) 48. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 50. (0.00033) RY*( 1) H 5 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 -0.0052 -0.0972 -0.0052 51. (0.00003) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 52. (0.00002) RY*( 3) H 5 s( 0.90%)p99.99( 99.10%) 53. (0.00000) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 54. (0.00128) RY*( 1) C 6 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 -0.0081 -0.6730 0.0079 0.6614 -0.0001 -0.0116 -0.0032 0.1812 -0.1843 -0.2064 0.0031 55. (0.00128) RY*( 2) C 6 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 0.0045 0.3752 0.0047 0.3952 0.0092 0.7704 0.2110 0.1083 0.1028 -0.0031 -0.2064 56. (0.00075) RY*( 3) C 6 s( 63.36%)p 0.55( 35.09%)d 0.02( 1.55%) 0.0000 -0.0031 0.7948 0.0433 0.0240 -0.3411 0.0240 -0.3411 -0.0240 0.3411 0.0720 -0.0720 -0.0720 0.0000 0.0000 57. (0.00014) RY*( 4) C 6 s( 35.21%)p 1.76( 61.90%)d 0.08( 2.89%) 0.0000 0.0143 0.5471 0.2293 -0.0229 0.4537 -0.0229 0.4537 0.0229 -0.4537 0.0982 -0.0982 -0.0982 0.0000 0.0000 58. (0.00000) RY*( 5) C 6 s( 97.37%)p 0.03( 2.63%)d 0.00( 0.00%) 59. (0.00001) RY*( 6) C 6 s( 1.29%)p 3.85( 4.97%)d72.52( 93.73%) 60. (0.00001) RY*( 7) C 6 s( 1.32%)p 3.75( 4.94%)d71.07( 93.74%) 61. (0.00001) RY*( 8) C 6 s( 1.43%)p 3.35( 4.79%)d65.71( 93.79%) 62. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 3.96%)d24.23( 96.04%) 63. (0.00001) RY*(10) C 6 s( 0.00%)p 1.00( 3.97%)d24.21( 96.03%) 64. (0.00033) RY*( 1) H 7 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 0.0052 0.0972 -0.0052 65. (0.00003) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00002) RY*( 3) H 7 s( 0.90%)p99.99( 99.10%) 67. (0.00000) RY*( 4) H 7 s( 0.10%)p99.99( 99.90%) 68. (0.00033) RY*( 1) H 8 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 0.0052 0.0052 -0.0972 69. (0.00003) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00002) RY*( 3) H 8 s( 0.90%)p99.99( 99.10%) 71. (0.00000) RY*( 4) H 8 s( 0.10%)p99.99( 99.90%) 72. (0.00033) RY*( 1) H 9 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 0.0972 0.0052 -0.0052 73. (0.00002) RY*( 2) H 9 s( 0.90%)p99.99( 99.10%) 74. (0.00003) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.10%)p99.99( 99.90%) 76. (0.00128) RY*( 1) C 10 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 0.0081 0.6730 0.0079 0.6614 -0.0001 -0.0116 -0.0032 0.1812 0.1843 0.2064 -0.0031 77. (0.00128) RY*( 2) C 10 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 -0.0045 -0.3752 0.0047 0.3952 0.0092 0.7704 0.2110 0.1083 -0.1028 0.0031 0.2064 78. (0.00075) RY*( 3) C 10 s( 63.36%)p 0.55( 35.09%)d 0.02( 1.55%) 0.0000 -0.0031 0.7948 0.0433 0.0240 -0.3411 -0.0240 0.3411 0.0240 -0.3411 -0.0720 0.0720 -0.0720 0.0000 0.0000 79. (0.00014) RY*( 4) C 10 s( 35.21%)p 1.76( 61.90%)d 0.08( 2.89%) 0.0000 0.0143 0.5471 0.2293 -0.0229 0.4537 0.0229 -0.4537 -0.0229 0.4537 -0.0982 0.0982 -0.0982 0.0000 0.0000 80. (0.00000) RY*( 5) C 10 s( 97.37%)p 0.03( 2.63%)d 0.00( 0.00%) 81. (0.00001) RY*( 6) C 10 s( 1.29%)p 3.85( 4.97%)d72.52( 93.73%) 82. (0.00001) RY*( 7) C 10 s( 1.32%)p 3.75( 4.94%)d71.07( 93.74%) 83. (0.00001) RY*( 8) C 10 s( 1.43%)p 3.35( 4.79%)d65.71( 93.79%) 84. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 3.96%)d24.23( 96.04%) 85. (0.00001) RY*(10) C 10 s( 0.00%)p 1.00( 3.97%)d24.21( 96.03%) 86. (0.00033) RY*( 1) H 11 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 0.0972 -0.0052 0.0052 87. (0.00002) RY*( 2) H 11 s( 0.90%)p99.99( 99.10%) 88. (0.00003) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.10%)p99.99( 99.90%) 90. (0.00033) RY*( 1) H 12 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 0.0052 -0.0972 0.0052 91. (0.00003) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00002) RY*( 3) H 12 s( 0.90%)p99.99( 99.10%) 93. (0.00000) RY*( 4) H 12 s( 0.10%)p99.99( 99.90%) 94. (0.00033) RY*( 1) H 13 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 0.0052 -0.0052 0.0972 95. (0.00003) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 96. (0.00002) RY*( 3) H 13 s( 0.90%)p99.99( 99.10%) 97. (0.00000) RY*( 4) H 13 s( 0.10%)p99.99( 99.90%) 98. (0.00128) RY*( 1) C 14 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 0.0081 0.6730 0.0079 0.6614 0.0001 0.0116 0.0032 0.1812 0.1843 -0.2064 0.0031 99. (0.00128) RY*( 2) C 14 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 0.0045 0.3752 -0.0047 -0.3952 0.0092 0.7704 0.2110 -0.1083 0.1028 0.0031 0.2064 100. (0.00075) RY*( 3) C 14 s( 63.36%)p 0.55( 35.09%)d 0.02( 1.55%) 0.0000 -0.0031 0.7948 0.0433 -0.0240 0.3411 0.0240 -0.3411 0.0240 -0.3411 -0.0720 -0.0720 0.0720 0.0000 0.0000 101. (0.00014) RY*( 4) C 14 s( 35.21%)p 1.76( 61.90%)d 0.08( 2.89%) 0.0000 0.0143 0.5471 0.2293 0.0229 -0.4537 -0.0229 0.4537 -0.0229 0.4537 -0.0982 -0.0982 0.0982 0.0000 0.0000 102. (0.00000) RY*( 5) C 14 s( 97.37%)p 0.03( 2.63%)d 0.00( 0.00%) 103. (0.00001) RY*( 6) C 14 s( 1.29%)p 3.85( 4.97%)d72.52( 93.73%) 104. (0.00001) RY*( 7) C 14 s( 1.32%)p 3.75( 4.94%)d71.07( 93.74%) 105. (0.00001) RY*( 8) C 14 s( 1.43%)p 3.35( 4.79%)d65.71( 93.79%) 106. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 3.96%)d24.23( 96.04%) 107. (0.00001) RY*(10) C 14 s( 0.00%)p 1.00( 3.97%)d24.21( 96.03%) 108. (0.00033) RY*( 1) H 15 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 -0.0052 0.0052 0.0972 109. (0.00003) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00002) RY*( 3) H 15 s( 0.90%)p99.99( 99.10%) 111. (0.00000) RY*( 4) H 15 s( 0.10%)p99.99( 99.90%) 112. (0.00033) RY*( 1) H 16 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 -0.0972 0.0052 0.0052 113. (0.00002) RY*( 2) H 16 s( 0.90%)p99.99( 99.10%) 114. (0.00003) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 16 s( 0.10%)p99.99( 99.90%) 116. (0.00033) RY*( 1) H 17 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 -0.0052 0.0972 0.0052 117. (0.00003) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00002) RY*( 3) H 17 s( 0.90%)p99.99( 99.10%) 119. (0.00000) RY*( 4) H 17 s( 0.10%)p99.99( 99.90%) 120. (0.00869) BD*( 1) N 1 - C 2 ( 34.05%) 0.5835* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.4999 0.0072 0.0000 -0.4999 0.0004 -0.4999 0.0004 -0.4999 0.0004 -0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 65.95%) -0.8121* C 2 s( 19.32%)p 4.17( 80.51%)d 0.01( 0.17%) -0.0003 -0.4390 0.0206 -0.0018 0.5175 0.0243 0.5175 0.0243 0.5175 0.0243 -0.0242 -0.0242 -0.0242 0.0000 0.0000 121. (0.00869) BD*( 1) N 1 - C 6 ( 34.05%) 0.5835* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.4999 -0.0072 0.0000 -0.4999 0.0004 -0.4999 0.0004 0.4999 -0.0004 0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 65.95%) -0.8121* C 6 s( 19.32%)p 4.17( 80.51%)d 0.01( 0.17%) 0.0003 0.4390 -0.0206 0.0018 0.5175 0.0243 0.5175 0.0243 -0.5175 -0.0243 0.0242 -0.0242 -0.0242 0.0000 0.0000 122. (0.00869) BD*( 1) N 1 - C 10 ( 34.05%) 0.5835* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.4999 -0.0072 0.0000 -0.4999 0.0004 0.4999 -0.0004 -0.4999 0.0004 -0.0103 0.0103 -0.0103 0.0000 0.0000 ( 65.95%) -0.8121* C 10 s( 19.32%)p 4.17( 80.51%)d 0.01( 0.17%) 0.0003 0.4390 -0.0206 0.0018 0.5175 0.0243 -0.5175 -0.0243 0.5175 0.0243 -0.0242 0.0242 -0.0242 0.0000 0.0000 123. (0.00869) BD*( 1) N 1 - C 14 ( 34.05%) 0.5835* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.4999 0.0072 0.0000 -0.4999 0.0004 0.4999 -0.0004 0.4999 -0.0004 0.0103 0.0103 -0.0103 0.0000 0.0000 ( 65.95%) -0.8121* C 14 s( 19.32%)p 4.17( 80.51%)d 0.01( 0.17%) -0.0003 -0.4390 0.0206 -0.0018 0.5175 0.0243 -0.5175 -0.0243 -0.5175 -0.0243 0.0242 0.0242 -0.0242 0.0000 0.0000 124. (0.00243) BD*( 1) C 2 - H 3 ( 37.89%) 0.6155* C 2 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 -0.5187 -0.0019 0.0000 -0.4790 -0.0095 -0.4790 -0.0095 0.5207 -0.0169 -0.0077 0.0150 0.0150 0.0000 -0.0065 ( 62.11%) -0.7881* H 3 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 0.0130 0.0130 -0.0128 125. (0.00243) BD*( 1) C 2 - H 4 ( 37.89%) 0.6155* C 2 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 -0.5187 -0.0019 0.0000 0.5207 -0.0169 -0.4790 -0.0095 -0.4790 -0.0095 0.0150 0.0150 -0.0077 -0.0056 0.0032 ( 62.11%) -0.7881* H 4 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 -0.0128 0.0130 0.0130 126. (0.00243) BD*( 1) C 2 - H 5 ( 37.89%) 0.6155* C 2 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 -0.5187 -0.0019 0.0000 -0.4790 -0.0095 0.5207 -0.0169 -0.4790 -0.0095 0.0150 -0.0077 0.0150 0.0056 0.0032 ( 62.11%) -0.7881* H 5 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 0.0130 -0.0128 0.0130 127. (0.00243) BD*( 1) C 6 - H 7 ( 37.89%) 0.6155* C 6 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 -0.5187 -0.0019 0.0000 0.4790 0.0095 -0.5207 0.0169 -0.4790 -0.0095 0.0150 0.0077 -0.0150 0.0056 0.0032 ( 62.11%) -0.7881* H 7 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 -0.0130 0.0128 0.0130 128. (0.00243) BD*( 1) C 6 - H 8 ( 37.89%) 0.6155* C 6 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 -0.5187 -0.0019 0.0000 0.4790 0.0095 0.4790 0.0095 0.5207 -0.0169 -0.0077 -0.0150 -0.0150 0.0000 -0.0065 ( 62.11%) -0.7881* H 8 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 -0.0130 -0.0130 -0.0128 129. (0.00243) BD*( 1) C 6 - H 9 ( 37.89%) 0.6155* C 6 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 0.5187 0.0019 0.0000 0.5207 -0.0169 -0.4790 -0.0095 0.4790 0.0095 -0.0150 0.0150 -0.0077 0.0056 -0.0032 ( 62.11%) -0.7881* H 9 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 -0.0128 0.0130 -0.0130 130. (0.00243) BD*( 1) C 10 - H 11 ( 37.89%) 0.6155* C 10 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 -0.5187 -0.0019 0.0000 -0.5207 0.0169 -0.4790 -0.0095 0.4790 0.0095 -0.0150 0.0150 0.0077 -0.0056 0.0032 ( 62.11%) -0.7881* H 11 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 0.0128 0.0130 -0.0130 131. (0.00243) BD*( 1) C 10 - H 12 ( 37.89%) 0.6155* C 10 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 -0.5187 -0.0019 0.0000 0.4790 0.0095 0.5207 -0.0169 0.4790 0.0095 -0.0150 -0.0077 -0.0150 0.0056 0.0032 ( 62.11%) -0.7881* H 12 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 -0.0130 -0.0128 -0.0130 132. (0.00243) BD*( 1) C 10 - H 13 ( 37.89%) 0.6155* C 10 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 -0.5187 -0.0019 0.0000 0.4790 0.0095 -0.4790 -0.0095 -0.5207 0.0169 0.0077 0.0150 -0.0150 0.0000 -0.0065 ( 62.11%) -0.7881* H 13 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 -0.0130 0.0130 0.0128 133. (0.00243) BD*( 1) C 14 - H 15 ( 37.89%) 0.6155* C 14 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 -0.5187 -0.0019 0.0000 -0.4790 -0.0095 0.4790 0.0095 -0.5207 0.0169 0.0077 -0.0150 0.0150 0.0000 -0.0065 ( 62.11%) -0.7881* H 15 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 0.0130 -0.0130 0.0128 134. (0.00243) BD*( 1) C 14 - H 16 ( 37.89%) 0.6155* C 14 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 0.5187 0.0019 0.0000 -0.5207 0.0169 -0.4790 -0.0095 -0.4790 -0.0095 0.0150 0.0150 0.0077 0.0056 -0.0032 ( 62.11%) -0.7881* H 16 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 0.0128 0.0130 0.0130 135. (0.00243) BD*( 1) C 14 - H 17 ( 37.89%) 0.6155* C 14 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.06%) 0.0000 -0.5187 -0.0019 0.0000 -0.4790 -0.0095 -0.5207 0.0169 0.4790 0.0095 -0.0150 0.0077 0.0150 0.0056 0.0032 ( 62.11%) -0.7881* H 17 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 0.0130 0.0128 -0.0130 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 ======================================================================================== 5. BD ( 1) C 2 - H 3 129.0 45.0 126.1 45.0 2.9 -- -- -- 6. BD ( 1) C 2 - H 4 56.7 138.9 55.2 135.9 2.9 -- -- -- 7. BD ( 1) C 2 - H 5 56.7 311.1 55.2 314.1 2.9 -- -- -- 8. BD ( 1) C 6 - H 7 56.7 131.1 55.2 134.1 2.9 -- -- -- 9. BD ( 1) C 6 - H 8 129.0 225.0 126.1 225.0 2.9 -- -- -- 10. BD ( 1) C 6 - H 9 56.7 318.9 55.2 315.9 2.9 -- -- -- 11. BD ( 1) C 10 - H 11 123.3 41.1 124.8 44.1 2.9 -- -- -- 12. BD ( 1) C 10 - H 12 123.3 228.9 124.8 225.9 2.9 -- -- -- 13. BD ( 1) C 10 - H 13 51.0 135.0 53.9 135.0 2.9 -- -- -- 14. BD ( 1) C 14 - H 15 51.0 315.0 53.9 315.0 2.9 -- -- -- 15. BD ( 1) C 14 - H 16 123.3 221.1 124.8 224.1 2.9 -- -- -- 16. BD ( 1) C 14 - H 17 123.3 48.9 124.8 45.9 2.9 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 55. RY*( 2) C 6 0.57 1.56 0.038 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 10 0.42 1.56 0.032 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 14 0.43 1.56 0.033 1. BD ( 1) N 1 - C 2 /121. BD*( 1) N 1 - C 6 0.25 0.93 0.019 1. BD ( 1) N 1 - C 2 /122. BD*( 1) N 1 - C 10 0.25 0.93 0.019 1. BD ( 1) N 1 - C 2 /123. BD*( 1) N 1 - C 14 0.25 0.93 0.019 1. BD ( 1) N 1 - C 2 /128. BD*( 1) C 6 - H 8 0.47 1.13 0.029 1. BD ( 1) N 1 - C 2 /131. BD*( 1) C 10 - H 12 0.47 1.13 0.029 1. BD ( 1) N 1 - C 2 /134. BD*( 1) C 14 - H 16 0.47 1.13 0.029 2. BD ( 1) N 1 - C 6 / 33. RY*( 2) C 2 0.57 1.56 0.038 2. BD ( 1) N 1 - C 6 / 76. RY*( 1) C 10 0.43 1.56 0.033 2. BD ( 1) N 1 - C 6 / 98. RY*( 1) C 14 0.42 1.56 0.032 2. BD ( 1) N 1 - C 6 /120. BD*( 1) N 1 - C 2 0.25 0.93 0.019 2. BD ( 1) N 1 - C 6 /122. BD*( 1) N 1 - C 10 0.25 0.93 0.019 2. BD ( 1) N 1 - C 6 /123. BD*( 1) N 1 - C 14 0.25 0.93 0.019 2. BD ( 1) N 1 - C 6 /124. BD*( 1) C 2 - H 3 0.47 1.13 0.029 2. BD ( 1) N 1 - C 6 /130. BD*( 1) C 10 - H 11 0.47 1.13 0.029 2. BD ( 1) N 1 - C 6 /135. BD*( 1) C 14 - H 17 0.47 1.13 0.029 3. BD ( 1) N 1 - C 10 / 32. RY*( 1) C 2 0.42 1.56 0.032 3. BD ( 1) N 1 - C 10 / 54. RY*( 1) C 6 0.43 1.56 0.033 3. BD ( 1) N 1 - C 10 / 99. RY*( 2) C 14 0.57 1.56 0.038 3. BD ( 1) N 1 - C 10 /120. BD*( 1) N 1 - C 2 0.25 0.93 0.019 3. BD ( 1) N 1 - C 10 /121. BD*( 1) N 1 - C 6 0.25 0.93 0.019 3. BD ( 1) N 1 - C 10 /123. BD*( 1) N 1 - C 14 0.25 0.93 0.019 3. BD ( 1) N 1 - C 10 /126. BD*( 1) C 2 - H 5 0.47 1.13 0.029 3. BD ( 1) N 1 - C 10 /129. BD*( 1) C 6 - H 9 0.47 1.13 0.029 3. BD ( 1) N 1 - C 10 /133. BD*( 1) C 14 - H 15 0.47 1.13 0.029 4. BD ( 1) N 1 - C 14 / 32. RY*( 1) C 2 0.43 1.56 0.033 4. BD ( 1) N 1 - C 14 / 54. RY*( 1) C 6 0.42 1.56 0.032 4. BD ( 1) N 1 - C 14 / 77. RY*( 2) C 10 0.57 1.56 0.038 4. BD ( 1) N 1 - C 14 /120. BD*( 1) N 1 - C 2 0.25 0.93 0.019 4. BD ( 1) N 1 - C 14 /121. BD*( 1) N 1 - C 6 0.25 0.93 0.019 4. BD ( 1) N 1 - C 14 /122. BD*( 1) N 1 - C 10 0.25 0.93 0.019 4. BD ( 1) N 1 - C 14 /125. BD*( 1) C 2 - H 4 0.47 1.13 0.029 4. BD ( 1) N 1 - C 14 /127. BD*( 1) C 6 - H 7 0.47 1.13 0.029 4. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 0.47 1.13 0.029 5. BD ( 1) C 2 - H 3 /121. BD*( 1) N 1 - C 6 1.26 0.76 0.039 6. BD ( 1) C 2 - H 4 /123. BD*( 1) N 1 - C 14 1.26 0.76 0.039 7. BD ( 1) C 2 - H 5 /122. BD*( 1) N 1 - C 10 1.26 0.76 0.039 8. BD ( 1) C 6 - H 7 /123. BD*( 1) N 1 - C 14 1.26 0.76 0.039 9. BD ( 1) C 6 - H 8 /120. BD*( 1) N 1 - C 2 1.26 0.76 0.039 10. BD ( 1) C 6 - H 9 /122. BD*( 1) N 1 - C 10 1.26 0.76 0.039 11. BD ( 1) C 10 - H 11 /121. BD*( 1) N 1 - C 6 1.26 0.76 0.039 12. BD ( 1) C 10 - H 12 /120. BD*( 1) N 1 - C 2 1.26 0.76 0.039 13. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 1.26 0.76 0.039 14. BD ( 1) C 14 - H 15 /122. BD*( 1) N 1 - C 10 1.26 0.76 0.039 15. BD ( 1) C 14 - H 16 /120. BD*( 1) N 1 - C 2 1.26 0.76 0.039 16. BD ( 1) C 14 - H 17 /121. BD*( 1) N 1 - C 6 1.26 0.76 0.039 17. CR ( 1) N 1 / 34. RY*( 3) C 2 0.36 15.47 0.094 17. CR ( 1) N 1 / 56. RY*( 3) C 6 0.36 15.47 0.094 17. CR ( 1) N 1 / 78. RY*( 3) C 10 0.36 15.47 0.094 17. CR ( 1) N 1 /100. RY*( 3) C 14 0.36 15.47 0.094 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.29 10.76 0.071 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.29 10.76 0.071 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.29 10.76 0.071 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.29 10.76 0.071 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.29 10.76 0.071 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.29 10.76 0.071 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.29 10.76 0.071 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.29 10.76 0.071 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.29 10.76 0.071 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.29 10.76 0.071 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.29 10.76 0.071 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.29 10.76 0.071 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 0.99252 -0.67834 55(v),128(v),131(v),134(v) 98(v),76(v) 2. BD ( 1) N 1 - C 6 0.99252 -0.67834 33(v),124(v),130(v),135(v) 76(v),98(v) 3. BD ( 1) N 1 - C 10 0.99252 -0.67834 99(v),126(v),129(v),133(v) 54(v),32(v) 4. BD ( 1) N 1 - C 14 0.99252 -0.67834 77(v),125(v),127(v),132(v) 32(v),54(v) 5. BD ( 1) C 2 - H 3 0.99555 -0.50746 121(v) 6. BD ( 1) C 2 - H 4 0.99555 -0.50746 123(v) 7. BD ( 1) C 2 - H 5 0.99555 -0.50746 122(v) 8. BD ( 1) C 6 - H 7 0.99555 -0.50746 123(v) 9. BD ( 1) C 6 - H 8 0.99555 -0.50746 120(v) 10. BD ( 1) C 6 - H 9 0.99555 -0.50746 122(v) 11. BD ( 1) C 10 - H 11 0.99555 -0.50746 121(v) 12. BD ( 1) C 10 - H 12 0.99555 -0.50746 120(v) 13. BD ( 1) C 10 - H 13 0.99555 -0.50746 123(v) 14. BD ( 1) C 14 - H 15 0.99555 -0.50746 122(v) 15. BD ( 1) C 14 - H 16 0.99555 -0.50746 120(v) 16. BD ( 1) C 14 - H 17 0.99555 -0.50746 121(v) 17. CR ( 1) N 1 0.99976 -14.26379 34(v),56(v),78(v),100(v) 18. CR ( 1) C 2 0.99973 -10.08636 42(v),46(v),50(v) 19. CR ( 1) C 6 0.99973 -10.08636 64(v),68(v),72(v) 20. CR ( 1) C 10 0.99973 -10.08636 86(v),90(v),94(v) 21. CR ( 1) C 14 0.99973 -10.08636 108(v),112(v),116(v) 22. RY*( 1) N 1 0.00035 1.82529 23. RY*( 2) N 1 0.00033 1.91345 24. RY*( 3) N 1 0.00033 1.91345 25. RY*( 4) N 1 0.00028 2.34086 26. RY*( 5) N 1 0.00028 2.34086 27. RY*( 6) N 1 0.00028 2.34086 28. RY*( 7) N 1 0.00012 0.96453 29. RY*( 8) N 1 0.00012 0.96453 30. RY*( 9) N 1 0.00012 0.96453 31. RY*( 10) N 1 0.00000 3.99037 32. RY*( 1) C 2 0.00128 0.87882 33. RY*( 2) C 2 0.00128 0.87882 34. RY*( 3) C 2 0.00075 1.20591 35. RY*( 4) C 2 0.00014 1.05617 36. RY*( 5) C 2 0.00000 3.99352 37. RY*( 6) C 2 0.00001 2.33389 38. RY*( 7) C 2 0.00001 2.33336 39. RY*( 8) C 2 0.00001 2.33169 40. RY*( 9) C 2 0.00001 2.03749 41. RY*( 10) C 2 0.00001 2.03742 42. RY*( 1) H 3 0.00033 0.67845 43. RY*( 2) H 3 0.00003 2.35436 44. RY*( 3) H 3 0.00002 2.36632 45. RY*( 4) H 3 0.00000 2.91771 46. RY*( 1) H 4 0.00033 0.67845 47. RY*( 2) H 4 0.00002 2.36632 48. RY*( 3) H 4 0.00003 2.35436 49. RY*( 4) H 4 0.00000 2.91771 50. RY*( 1) H 5 0.00033 0.67845 51. RY*( 2) H 5 0.00003 2.35436 52. RY*( 3) H 5 0.00002 2.36632 53. RY*( 4) H 5 0.00000 2.91771 54. RY*( 1) C 6 0.00128 0.87882 55. RY*( 2) C 6 0.00128 0.87882 56. RY*( 3) C 6 0.00075 1.20591 57. RY*( 4) C 6 0.00014 1.05617 58. RY*( 5) C 6 0.00000 3.99352 59. RY*( 6) C 6 0.00001 2.33389 60. RY*( 7) C 6 0.00001 2.33336 61. RY*( 8) C 6 0.00001 2.33169 62. RY*( 9) C 6 0.00001 2.03749 63. RY*( 10) C 6 0.00001 2.03742 64. RY*( 1) H 7 0.00033 0.67845 65. RY*( 2) H 7 0.00003 2.35436 66. RY*( 3) H 7 0.00002 2.36632 67. RY*( 4) H 7 0.00000 2.91771 68. RY*( 1) H 8 0.00033 0.67845 69. RY*( 2) H 8 0.00003 2.35436 70. RY*( 3) H 8 0.00002 2.36632 71. RY*( 4) H 8 0.00000 2.91771 72. RY*( 1) H 9 0.00033 0.67845 73. RY*( 2) H 9 0.00002 2.36632 74. RY*( 3) H 9 0.00003 2.35436 75. RY*( 4) H 9 0.00000 2.91771 76. RY*( 1) C 10 0.00128 0.87882 77. RY*( 2) C 10 0.00128 0.87882 78. RY*( 3) C 10 0.00075 1.20591 79. RY*( 4) C 10 0.00014 1.05617 80. RY*( 5) C 10 0.00000 3.99352 81. RY*( 6) C 10 0.00001 2.33389 82. RY*( 7) C 10 0.00001 2.33336 83. RY*( 8) C 10 0.00001 2.33169 84. RY*( 9) C 10 0.00001 2.03749 85. RY*( 10) C 10 0.00001 2.03742 86. RY*( 1) H 11 0.00033 0.67845 87. RY*( 2) H 11 0.00002 2.36632 88. RY*( 3) H 11 0.00003 2.35436 89. RY*( 4) H 11 0.00000 2.91771 90. RY*( 1) H 12 0.00033 0.67845 91. RY*( 2) H 12 0.00003 2.35436 92. RY*( 3) H 12 0.00002 2.36632 93. RY*( 4) H 12 0.00000 2.91771 94. RY*( 1) H 13 0.00033 0.67845 95. RY*( 2) H 13 0.00003 2.35436 96. RY*( 3) H 13 0.00002 2.36632 97. RY*( 4) H 13 0.00000 2.91771 98. RY*( 1) C 14 0.00128 0.87882 99. RY*( 2) C 14 0.00128 0.87882 100. RY*( 3) C 14 0.00075 1.20591 101. RY*( 4) C 14 0.00014 1.05617 102. RY*( 5) C 14 0.00000 3.99352 103. RY*( 6) C 14 0.00001 2.33389 104. RY*( 7) C 14 0.00001 2.33336 105. RY*( 8) C 14 0.00001 2.33169 106. RY*( 9) C 14 0.00001 2.03749 107. RY*( 10) C 14 0.00001 2.03742 108. RY*( 1) H 15 0.00033 0.67845 109. RY*( 2) H 15 0.00003 2.35436 110. RY*( 3) H 15 0.00002 2.36632 111. RY*( 4) H 15 0.00000 2.91771 112. RY*( 1) H 16 0.00033 0.67845 113. RY*( 2) H 16 0.00002 2.36632 114. RY*( 3) H 16 0.00003 2.35436 115. RY*( 4) H 16 0.00000 2.91771 116. RY*( 1) H 17 0.00033 0.67845 117. RY*( 2) H 17 0.00003 2.35436 118. RY*( 3) H 17 0.00002 2.36632 119. RY*( 4) H 17 0.00000 2.91771 120. BD*( 1) N 1 - C 2 0.00869 0.25437 121. BD*( 1) N 1 - C 6 0.00869 0.25437 122. BD*( 1) N 1 - C 10 0.00869 0.25437 123. BD*( 1) N 1 - C 14 0.00869 0.25437 124. BD*( 1) C 2 - H 3 0.00243 0.45347 125. BD*( 1) C 2 - H 4 0.00243 0.45347 126. BD*( 1) C 2 - H 5 0.00243 0.45347 127. BD*( 1) C 6 - H 7 0.00243 0.45347 128. BD*( 1) C 6 - H 8 0.00243 0.45347 129. BD*( 1) C 6 - H 9 0.00243 0.45347 130. BD*( 1) C 10 - H 11 0.00243 0.45347 131. BD*( 1) C 10 - H 12 0.00243 0.45347 132. BD*( 1) C 10 - H 13 0.00243 0.45347 133. BD*( 1) C 14 - H 15 0.00243 0.45347 134. BD*( 1) C 14 - H 16 0.00243 0.45347 135. BD*( 1) C 14 - H 17 0.00243 0.45347 ------------------------------- Total Lewis 20.91544 ( 99.5973%) Valence non-Lewis 0.06395 ( 0.3045%) Rydberg non-Lewis 0.02062 ( 0.0982%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 0.50000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0007 -0.0004 0.0008 27.9387 27.9387 27.9387 Low frequencies --- 327.0331 370.0689 370.0689 Diagonal vibrational polarizability: 19.8967881 19.8967881 19.8967886 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 -- 327.0331 370.0562 370.0562 Red. masses -- 1.0078 1.0350 1.0350 Frc consts -- 0.0635 0.0835 0.0835 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.02 -0.02 3 1 -0.20 0.20 0.00 0.26 -0.26 -0.02 -0.15 0.15 -0.04 4 1 0.00 -0.20 0.20 0.03 0.25 -0.25 0.01 -0.12 0.12 5 1 0.20 0.00 -0.20 -0.23 -0.01 0.23 0.15 0.03 -0.16 6 6 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.02 0.02 7 1 -0.20 0.00 -0.20 -0.23 -0.01 -0.23 0.16 0.03 0.16 8 1 0.20 -0.20 0.00 0.26 -0.26 0.02 -0.15 0.15 0.04 9 1 0.00 0.20 0.20 0.03 0.25 0.25 0.01 -0.13 -0.13 10 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.02 -0.01 11 1 0.00 -0.20 -0.20 -0.03 0.16 0.16 -0.01 0.23 0.23 12 1 -0.20 0.00 0.20 0.12 0.01 -0.12 0.25 -0.03 -0.25 13 1 0.20 0.20 0.00 -0.15 -0.15 0.04 -0.26 -0.26 -0.02 14 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.01 15 1 -0.20 -0.20 0.00 -0.15 -0.15 -0.04 -0.26 -0.26 0.02 16 1 0.00 0.20 -0.20 -0.03 0.16 -0.16 -0.01 0.23 -0.23 17 1 0.20 0.00 0.20 0.12 0.01 0.12 0.25 -0.03 0.26 4 5 6 T1 E E Frequencies -- 370.0562 374.6905 374.6905 Red. masses -- 1.0350 2.3849 2.3849 Frc consts -- 0.0835 0.1973 0.1973 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.02 0.00 -0.13 0.13 0.00 -0.07 -0.07 0.14 3 1 0.18 -0.18 0.00 -0.16 0.16 0.00 0.01 0.01 0.30 4 1 -0.03 0.21 -0.21 -0.26 0.07 -0.09 -0.15 -0.15 0.13 5 1 -0.21 0.03 0.21 -0.07 0.26 0.09 -0.15 -0.15 0.13 6 6 0.02 -0.02 0.00 0.13 -0.13 0.00 0.07 0.07 0.14 7 1 0.21 -0.03 0.21 0.07 -0.26 0.09 0.15 0.15 0.13 8 1 -0.18 0.18 0.00 0.16 -0.16 0.00 -0.01 -0.01 0.30 9 1 0.03 -0.21 -0.21 0.26 -0.07 -0.09 0.15 0.15 0.13 10 6 -0.02 -0.02 0.00 0.13 0.13 0.00 0.07 -0.07 -0.14 11 1 -0.03 -0.22 -0.21 0.26 0.07 0.09 0.15 -0.15 -0.13 12 1 -0.22 -0.03 0.21 0.07 0.26 -0.09 0.15 -0.15 -0.13 13 1 0.19 0.19 0.00 0.16 0.16 0.00 -0.01 0.01 -0.30 14 6 0.02 0.02 0.00 -0.13 -0.13 0.00 -0.07 0.07 -0.14 15 1 -0.18 -0.18 0.00 -0.16 -0.16 0.00 0.01 -0.01 -0.30 16 1 0.03 0.21 -0.21 -0.26 -0.07 0.09 -0.15 0.15 -0.13 17 1 0.21 0.03 0.21 -0.07 -0.26 -0.09 -0.15 0.15 -0.13 7 8 9 T2 T2 T2 Frequencies -- 470.5027 470.5027 470.5027 Red. masses -- 2.3750 2.3750 2.3750 Frc consts -- 0.3098 0.3098 0.3098 IR Inten -- 4.3310 4.3310 4.3310 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.02 0.15 -0.11 0.11 0.00 0.10 0.10 -0.03 2 6 0.12 0.12 0.01 0.09 -0.09 0.00 0.04 0.04 0.16 3 1 0.03 0.03 -0.16 0.15 -0.15 0.00 0.13 0.13 0.33 4 1 0.20 0.20 0.02 0.31 -0.01 0.15 -0.07 -0.06 0.14 5 1 0.20 0.19 0.02 0.01 -0.31 -0.15 -0.06 -0.06 0.14 6 6 -0.09 -0.09 -0.06 0.09 -0.09 0.00 0.08 0.08 -0.15 7 1 -0.20 -0.20 -0.04 0.01 -0.31 0.15 0.03 0.03 -0.14 8 1 0.03 0.03 -0.29 0.15 -0.15 0.00 0.13 0.13 -0.23 9 1 -0.20 -0.20 -0.04 0.31 -0.01 -0.15 0.02 0.03 -0.13 10 6 0.09 -0.13 -0.02 -0.06 0.06 -0.15 -0.11 -0.07 0.01 11 1 0.13 -0.20 -0.04 0.02 -0.01 -0.14 -0.35 0.04 -0.14 12 1 0.20 -0.27 0.02 0.01 -0.02 -0.14 -0.05 -0.26 0.15 13 1 -0.04 -0.03 -0.23 -0.13 0.13 -0.29 -0.15 -0.15 0.05 14 6 -0.13 0.09 -0.02 -0.06 0.06 0.15 -0.07 -0.11 0.00 15 1 -0.03 -0.04 -0.23 -0.13 0.13 0.29 -0.15 -0.15 0.05 16 1 -0.27 0.20 0.02 0.02 -0.01 0.14 -0.26 -0.05 0.14 17 1 -0.20 0.13 -0.04 0.01 -0.02 0.14 0.04 -0.35 -0.14 10 11 12 A1 T2 T2 Frequencies -- 619.8730 691.3900 691.3900 Red. masses -- 4.2176 3.1540 3.1540 Frc consts -- 0.9548 0.8883 0.8883 IR Inten -- 0.0000 174.0907 174.0907 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.14 0.20 0.03 0.14 0.07 0.19 2 6 -0.16 -0.16 -0.16 -0.08 0.01 -0.03 -0.16 -0.17 -0.14 3 1 -0.14 -0.14 -0.15 0.03 -0.05 0.01 -0.10 -0.09 -0.04 4 1 -0.15 -0.14 -0.14 0.30 0.14 0.19 0.05 -0.03 -0.06 5 1 -0.14 -0.15 -0.14 -0.16 -0.27 -0.20 0.03 0.16 0.02 6 6 0.16 0.16 -0.16 -0.05 0.04 0.02 0.02 0.01 0.06 7 1 0.14 0.15 -0.14 -0.18 -0.31 0.21 -0.11 -0.10 0.03 8 1 0.14 0.14 -0.15 0.08 -0.01 -0.07 0.19 0.21 -0.33 9 1 0.15 0.14 -0.14 0.25 0.12 -0.18 -0.22 -0.17 0.10 10 6 0.16 -0.16 0.16 0.11 -0.10 0.16 -0.09 0.14 -0.08 11 1 0.15 -0.14 0.14 0.02 -0.10 0.04 -0.05 0.05 -0.11 12 1 0.14 -0.15 0.14 0.15 -0.11 0.10 0.14 -0.30 0.13 13 1 0.14 -0.14 0.15 -0.11 0.10 -0.27 -0.16 0.10 -0.14 14 6 -0.16 0.16 0.16 0.14 -0.13 -0.17 0.09 -0.04 -0.01 15 1 -0.14 0.14 0.15 -0.07 0.05 0.21 0.14 -0.19 -0.23 16 1 -0.15 0.14 0.14 -0.02 -0.07 -0.03 -0.32 0.19 0.16 17 1 -0.14 0.15 0.14 0.12 -0.07 -0.10 0.00 -0.03 -0.08 13 14 15 T2 T1 T1 Frequencies -- 691.3900 1045.3960 1045.3960 Red. masses -- 3.1540 1.1725 1.1725 Frc consts -- 0.8883 0.7550 0.7550 IR Inten -- 174.0907 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 -0.14 -0.13 0.15 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.02 0.09 0.00 -0.04 0.04 0.04 0.00 -0.05 3 1 -0.18 -0.19 -0.34 -0.20 -0.11 -0.22 0.15 0.22 0.26 4 1 0.16 0.15 0.08 -0.02 0.06 -0.09 -0.24 -0.22 -0.12 5 1 0.14 0.13 0.06 0.20 0.24 0.13 -0.10 -0.02 0.07 6 6 0.17 0.17 -0.16 0.00 -0.04 -0.04 0.04 0.00 0.05 7 1 0.02 -0.08 -0.03 0.20 0.24 -0.13 -0.10 -0.02 -0.07 8 1 0.05 0.05 0.04 -0.20 -0.11 0.22 0.15 0.22 -0.26 9 1 -0.06 0.04 -0.05 -0.02 0.06 0.10 -0.24 -0.21 0.12 10 6 -0.10 0.03 -0.03 0.00 0.04 0.05 -0.04 0.00 0.04 11 1 0.33 -0.18 0.18 0.02 -0.10 -0.07 0.24 -0.20 0.13 12 1 -0.06 0.12 -0.13 0.21 -0.24 0.12 0.06 0.02 -0.10 13 1 -0.09 0.16 -0.16 -0.22 0.15 -0.26 -0.11 0.20 -0.22 14 6 0.05 -0.11 -0.04 0.00 0.04 -0.05 -0.04 0.00 -0.04 15 1 0.15 -0.08 -0.14 -0.22 0.15 0.26 -0.11 0.20 0.22 16 1 0.12 -0.07 -0.14 0.02 -0.10 0.07 0.24 -0.20 -0.13 17 1 -0.17 0.33 0.17 0.22 -0.24 -0.12 0.06 0.02 0.10 16 17 18 T1 E E Frequencies -- 1045.3960 1126.1513 1126.1513 Red. masses -- 1.1725 1.2687 1.2687 Frc consts -- 0.7550 0.9480 0.9480 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.04 0.00 -0.03 -0.03 0.06 -0.05 0.05 0.00 3 1 -0.08 0.08 0.00 -0.20 -0.20 -0.28 0.06 -0.06 0.00 4 1 -0.24 -0.13 -0.21 0.14 0.15 0.05 0.24 0.14 0.20 5 1 0.13 0.24 0.21 0.15 0.14 0.05 -0.14 -0.24 -0.20 6 6 -0.04 0.04 0.00 0.03 0.03 0.06 0.05 -0.05 0.00 7 1 -0.13 -0.24 0.21 -0.15 -0.14 0.05 0.14 0.24 -0.20 8 1 0.08 -0.08 0.00 0.20 0.20 -0.28 -0.06 0.06 0.00 9 1 0.24 0.13 -0.21 -0.14 -0.15 0.05 -0.24 -0.14 0.20 10 6 0.04 0.04 0.00 0.03 -0.03 -0.06 0.05 0.05 0.00 11 1 -0.24 0.13 -0.21 -0.14 0.15 -0.05 -0.24 0.14 -0.20 12 1 0.13 -0.24 0.21 -0.15 0.14 -0.05 0.14 -0.24 0.20 13 1 -0.08 -0.08 0.00 0.20 -0.20 0.28 -0.06 -0.06 0.00 14 6 -0.04 -0.04 0.00 -0.03 0.03 -0.06 -0.05 -0.05 0.00 15 1 0.08 0.08 0.00 -0.20 0.20 0.28 0.06 0.06 0.00 16 1 0.24 -0.13 -0.21 0.14 -0.15 -0.05 0.24 -0.14 -0.20 17 1 -0.13 0.24 0.21 0.15 -0.14 -0.05 -0.14 0.24 0.20 19 20 21 T2 T2 T2 Frequencies -- 1218.7460 1218.7460 1218.7460 Red. masses -- 1.1105 1.1105 1.1105 Frc consts -- 0.9718 0.9718 0.9718 IR Inten -- 202.7154 202.7154 202.7154 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 0.01 2 6 -0.03 0.02 0.00 0.00 0.00 -0.04 -0.04 -0.04 -0.03 3 1 0.01 0.00 0.01 0.15 0.15 0.26 0.13 0.13 0.32 4 1 0.14 0.09 0.10 0.07 0.01 0.02 0.38 0.18 0.17 5 1 -0.07 -0.10 -0.08 0.01 0.06 0.01 0.19 0.39 0.18 6 6 -0.03 0.02 0.00 0.02 0.02 -0.05 -0.03 -0.04 0.00 7 1 -0.07 -0.10 0.07 -0.10 -0.26 0.11 0.15 0.30 -0.15 8 1 0.01 0.00 -0.02 -0.20 -0.20 0.39 0.03 0.03 -0.13 9 1 0.15 0.09 -0.10 -0.25 -0.10 0.10 0.29 0.14 -0.14 10 6 -0.04 0.04 -0.02 -0.01 0.02 -0.04 -0.02 -0.02 -0.01 11 1 0.36 -0.18 0.17 0.14 -0.04 0.04 0.14 -0.09 0.09 12 1 0.17 -0.34 0.16 0.08 -0.20 0.09 -0.07 0.09 -0.08 13 1 0.08 -0.08 0.23 0.17 -0.18 0.33 0.05 -0.04 0.08 14 6 -0.04 0.04 0.02 0.02 0.00 -0.04 -0.02 -0.03 -0.01 15 1 0.09 -0.09 -0.24 -0.17 0.17 0.32 -0.05 0.06 0.11 16 1 0.36 -0.18 -0.17 -0.18 0.07 0.08 0.05 -0.05 -0.06 17 1 0.17 -0.35 -0.16 -0.03 0.11 0.03 -0.10 0.18 0.11 22 23 24 T2 T2 T2 Frequencies -- 1276.8017 1276.8017 1276.8017 Red. masses -- 1.9464 1.9464 1.9464 Frc consts -- 1.8695 1.8695 1.8695 IR Inten -- 197.0675 197.0675 197.0675 Atom AN X Y Z X Y Z X Y Z 1 7 -0.08 -0.08 0.20 0.17 0.12 0.11 -0.14 0.18 0.02 2 6 0.03 0.03 -0.07 -0.02 -0.01 0.00 0.06 -0.06 0.00 3 1 0.18 0.18 0.23 -0.11 -0.14 -0.24 -0.12 0.08 -0.03 4 1 -0.15 -0.20 -0.02 -0.16 -0.06 -0.07 -0.25 -0.13 -0.23 5 1 -0.20 -0.15 -0.02 -0.10 -0.23 -0.13 0.10 0.19 0.20 6 6 -0.01 -0.01 -0.04 -0.05 -0.03 -0.06 0.06 -0.07 -0.01 7 1 0.18 0.25 -0.10 0.10 -0.01 0.07 0.13 0.23 -0.21 8 1 0.01 0.01 -0.08 -0.20 -0.23 0.32 -0.13 0.07 0.05 9 1 0.25 0.18 -0.10 0.06 0.14 0.01 -0.22 -0.10 0.22 10 6 0.05 0.01 -0.06 -0.05 -0.06 -0.03 0.02 -0.04 -0.04 11 1 -0.31 0.24 -0.16 0.07 0.00 0.15 0.11 0.02 0.10 12 1 -0.13 0.09 0.05 -0.20 0.32 -0.23 -0.05 -0.05 0.05 13 1 0.04 -0.13 0.08 0.11 0.07 0.00 0.22 -0.19 0.33 14 6 0.01 0.05 -0.06 -0.07 -0.04 -0.04 0.02 -0.03 0.03 15 1 -0.14 0.04 0.08 0.01 0.17 0.09 0.20 -0.17 -0.31 16 1 0.09 -0.13 0.05 0.29 -0.20 -0.21 0.14 -0.01 -0.11 17 1 0.24 -0.31 -0.16 0.00 0.10 0.17 -0.02 -0.09 -0.06 25 26 27 A1 T2 T2 Frequencies -- 1378.7755 1391.1186 1391.1186 Red. masses -- 1.1719 1.0633 1.0633 Frc consts -- 1.3125 1.2124 1.2124 IR Inten -- 0.0000 25.5260 25.5260 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.02 0.02 -0.01 0.01 0.00 -0.03 2 6 0.04 0.04 0.04 -0.02 0.03 -0.01 0.02 0.00 -0.03 3 1 -0.11 -0.11 -0.24 0.30 -0.32 -0.04 -0.13 0.08 -0.12 4 1 -0.24 -0.11 -0.11 -0.11 -0.25 0.20 0.13 -0.14 0.22 5 1 -0.11 -0.24 -0.11 0.13 0.16 -0.04 -0.27 0.04 0.30 6 6 -0.04 -0.04 0.04 -0.03 0.02 -0.01 0.00 -0.02 -0.02 7 1 0.11 0.24 -0.11 0.26 0.11 0.21 0.11 -0.13 0.19 8 1 0.11 0.11 -0.24 0.32 -0.30 -0.04 -0.09 0.12 -0.10 9 1 0.24 0.11 -0.11 -0.16 -0.12 -0.04 -0.04 0.24 0.27 10 6 -0.04 0.04 -0.04 0.00 0.00 0.01 0.02 -0.01 -0.03 11 1 0.24 -0.11 0.11 0.01 -0.09 -0.06 0.10 0.23 0.29 12 1 0.11 -0.24 0.11 0.10 -0.01 -0.07 -0.26 -0.08 0.31 13 1 0.11 -0.11 0.24 0.04 -0.03 0.08 -0.07 0.00 -0.15 14 6 0.04 -0.04 -0.04 -0.01 0.01 -0.03 -0.01 0.01 -0.02 15 1 -0.11 0.11 0.24 0.05 -0.04 -0.16 -0.02 -0.04 -0.07 16 1 -0.24 0.11 0.11 -0.05 -0.22 0.23 -0.06 -0.16 0.21 17 1 -0.11 0.24 0.11 0.23 0.05 0.24 0.12 0.09 0.18 28 29 30 T2 E E Frequencies -- 1391.1186 1405.0959 1405.0959 Red. masses -- 1.0633 1.0571 1.0571 Frc consts -- 1.2124 1.2296 1.2296 IR Inten -- 25.5260 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.02 0.01 0.01 -0.03 -0.02 0.02 0.00 3 1 0.03 0.05 0.11 -0.04 -0.04 -0.13 0.27 -0.27 0.00 4 1 -0.01 0.16 -0.14 0.06 -0.22 0.25 -0.11 -0.17 0.10 5 1 0.14 -0.02 -0.13 -0.21 0.07 0.25 0.17 0.11 -0.10 6 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.03 0.02 -0.02 0.00 7 1 0.18 -0.03 0.18 0.21 -0.07 0.25 -0.17 -0.11 -0.10 8 1 0.03 0.06 -0.13 0.04 0.04 -0.13 -0.27 0.27 0.00 9 1 -0.02 0.19 0.19 -0.06 0.22 0.25 0.11 0.17 0.10 10 6 -0.03 -0.03 0.00 -0.01 0.01 0.03 0.02 0.02 0.00 11 1 -0.13 0.22 0.16 -0.06 -0.22 -0.25 0.11 -0.17 -0.10 12 1 0.18 -0.15 -0.10 0.21 0.07 -0.25 -0.17 0.11 0.10 13 1 0.32 0.33 -0.01 0.04 -0.04 0.13 -0.27 -0.27 0.00 14 6 -0.03 -0.03 0.00 0.01 -0.01 0.03 -0.02 -0.02 0.00 15 1 0.33 0.33 -0.01 -0.04 0.04 0.13 0.27 0.27 0.00 16 1 -0.15 0.19 -0.11 0.06 0.22 -0.25 -0.11 0.17 -0.10 17 1 0.21 -0.14 0.14 -0.21 -0.07 -0.25 0.17 -0.11 0.10 31 32 33 T1 T1 T1 Frequencies -- 1452.3986 1452.3986 1452.3986 Red. masses -- 1.0534 1.0534 1.0534 Frc consts -- 1.3092 1.3092 1.3092 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 -0.02 0.02 0.00 -0.02 0.02 -0.02 0.00 3 1 0.08 -0.17 -0.13 -0.18 0.10 -0.12 -0.26 0.26 0.00 4 1 0.00 -0.27 0.27 0.12 -0.08 0.17 0.12 0.18 -0.09 5 1 -0.10 0.12 0.19 -0.26 0.00 0.26 -0.18 -0.13 0.09 6 6 0.00 0.02 0.02 0.02 0.00 0.02 -0.02 0.02 0.00 7 1 -0.10 0.13 -0.19 -0.26 0.00 -0.26 0.18 0.12 0.09 8 1 0.08 -0.18 0.13 -0.18 0.10 0.12 0.26 -0.26 0.00 9 1 0.00 -0.27 -0.27 0.12 -0.08 -0.17 -0.12 -0.18 -0.09 10 6 0.00 -0.02 -0.02 -0.02 0.00 0.02 0.02 0.02 0.00 11 1 0.00 0.26 0.26 -0.12 -0.10 -0.19 0.12 -0.18 -0.09 12 1 -0.08 -0.12 0.17 0.27 0.00 -0.27 -0.18 0.13 0.09 13 1 0.10 0.18 -0.12 0.17 0.08 0.13 -0.26 -0.26 0.00 14 6 0.00 -0.02 0.02 -0.02 0.00 -0.02 -0.02 -0.02 0.00 15 1 0.10 0.18 0.12 0.17 0.08 -0.13 0.26 0.26 0.00 16 1 0.00 0.26 -0.26 -0.12 -0.10 0.19 -0.12 0.18 -0.09 17 1 -0.08 -0.13 -0.17 0.27 0.00 0.27 0.18 -0.12 0.09 34 35 36 T2 T2 T2 Frequencies -- 2897.0476 2897.0476 2897.0476 Red. masses -- 1.0330 1.0330 1.0330 Frc consts -- 5.1081 5.1081 5.1081 IR Inten -- 251.5159 251.5159 251.5159 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.02 0.00 0.02 0.01 0.02 -0.01 0.01 0.00 3 1 0.22 0.22 -0.21 -0.19 -0.19 0.19 -0.02 -0.03 0.03 4 1 -0.14 0.14 0.13 0.24 -0.23 -0.24 0.09 -0.10 -0.09 5 1 0.14 -0.14 0.13 -0.25 0.25 -0.26 0.02 -0.02 0.02 6 6 0.02 0.02 0.00 0.02 0.01 -0.02 -0.01 0.01 0.00 7 1 -0.14 0.14 0.13 -0.25 0.25 0.26 0.02 -0.02 -0.02 8 1 -0.22 -0.22 -0.21 -0.19 -0.19 -0.19 -0.02 -0.03 -0.03 9 1 0.14 -0.14 0.13 0.24 -0.23 0.24 0.09 -0.10 0.09 10 6 -0.02 0.02 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.02 11 1 -0.14 -0.14 0.13 0.02 0.02 -0.02 0.25 0.25 -0.26 12 1 0.14 0.14 0.13 0.10 0.09 0.09 -0.23 -0.24 -0.24 13 1 0.22 -0.22 -0.21 0.03 -0.02 -0.03 -0.19 0.19 0.19 14 6 0.02 -0.02 0.00 -0.01 -0.01 0.00 0.01 -0.02 -0.02 15 1 -0.22 0.22 -0.21 0.03 -0.02 0.03 -0.19 0.19 -0.19 16 1 0.14 0.14 0.13 0.02 0.02 0.02 0.25 0.25 0.26 17 1 -0.14 -0.14 0.13 0.10 0.09 -0.09 -0.23 -0.24 0.24 37 38 39 A1 E E Frequencies -- 2921.3478 2984.6492 2984.6492 Red. masses -- 1.0232 1.1031 1.1031 Frc consts -- 5.1447 5.7896 5.7896 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 0.02 0.02 -0.04 0.03 -0.03 0.00 3 1 -0.16 -0.16 0.17 -0.24 -0.24 0.23 0.00 0.00 0.00 4 1 0.17 -0.16 -0.16 -0.12 0.12 0.12 -0.20 0.20 0.20 5 1 -0.16 0.17 -0.16 0.12 -0.12 0.12 -0.20 0.20 -0.20 6 6 -0.01 -0.01 0.01 -0.02 -0.02 -0.04 -0.03 0.03 0.00 7 1 0.16 -0.17 -0.16 -0.12 0.12 0.12 0.20 -0.20 -0.20 8 1 0.16 0.16 0.17 0.24 0.24 0.23 0.00 0.00 0.00 9 1 -0.17 0.16 -0.16 0.12 -0.12 0.12 0.20 -0.20 0.20 10 6 -0.01 0.01 -0.01 -0.02 0.02 0.04 -0.03 -0.03 0.00 11 1 -0.17 -0.16 0.16 0.12 0.12 -0.12 0.20 0.20 -0.20 12 1 0.16 0.17 0.16 -0.12 -0.12 -0.12 0.20 0.20 0.20 13 1 0.16 -0.16 -0.17 0.24 -0.24 -0.23 0.00 0.00 0.00 14 6 0.01 -0.01 -0.01 0.02 -0.02 0.04 0.03 0.03 0.00 15 1 -0.16 0.16 -0.17 -0.24 0.24 -0.23 0.00 0.00 0.00 16 1 0.17 0.16 0.16 -0.12 -0.12 -0.12 -0.20 -0.20 -0.20 17 1 -0.16 -0.17 0.16 0.12 0.12 -0.12 -0.20 -0.20 0.20 40 41 42 T2 T2 T2 Frequencies -- 2992.3138 2992.3138 2992.3138 Red. masses -- 1.1002 1.1002 1.1002 Frc consts -- 5.8044 5.8044 5.8044 IR Inten -- 493.1385 493.1385 493.1385 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.04 -0.02 0.04 -0.03 -0.01 -0.01 -0.01 0.04 3 1 -0.19 -0.20 0.19 -0.11 -0.10 0.10 0.19 0.19 -0.19 4 1 0.09 -0.10 -0.09 -0.22 0.23 0.23 0.15 -0.15 -0.16 5 1 0.13 -0.13 0.13 -0.21 0.20 -0.20 -0.16 0.15 -0.16 6 6 0.00 0.04 0.02 0.04 -0.03 0.01 0.01 0.01 0.04 7 1 0.13 -0.13 -0.14 -0.21 0.20 0.20 0.15 -0.15 -0.16 8 1 -0.20 -0.20 -0.19 -0.11 -0.10 -0.10 -0.18 -0.18 -0.18 9 1 0.09 -0.09 0.09 -0.22 0.23 -0.22 -0.15 0.16 -0.16 10 6 0.03 0.04 0.01 0.04 0.00 -0.02 -0.01 0.01 0.04 11 1 -0.20 -0.21 0.20 -0.13 -0.13 0.13 0.15 0.16 -0.16 12 1 -0.23 -0.22 -0.23 -0.10 -0.09 -0.09 -0.15 -0.15 -0.16 13 1 0.10 -0.11 -0.10 -0.20 0.19 0.19 0.19 -0.19 -0.18 14 6 0.03 0.04 -0.01 0.04 0.00 0.02 0.01 -0.01 0.04 15 1 0.09 -0.10 0.09 -0.20 0.19 -0.19 -0.19 0.19 -0.18 16 1 -0.20 -0.21 -0.21 -0.13 -0.13 -0.13 -0.15 -0.15 -0.16 17 1 -0.23 -0.22 0.22 -0.10 -0.09 0.09 0.16 0.15 -0.16 43 44 45 T1 T1 T1 Frequencies -- 3041.1491 3041.1491 3041.1491 Red. masses -- 1.1044 1.1044 1.1044 Frc consts -- 6.0178 6.0178 6.0178 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 0.00 0.00 0.03 -0.03 -0.03 0.00 0.03 3 1 0.00 0.00 0.00 -0.20 -0.20 0.21 0.20 0.20 -0.21 4 1 0.21 -0.20 -0.20 0.00 0.00 0.00 0.21 -0.20 -0.20 5 1 0.20 -0.21 0.20 0.20 -0.21 0.20 0.00 0.00 0.00 6 6 0.03 -0.03 0.00 0.00 0.03 0.03 -0.03 0.00 -0.03 7 1 -0.20 0.21 0.20 0.20 -0.21 -0.20 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.20 -0.20 -0.21 0.20 0.20 0.21 9 1 -0.21 0.20 -0.20 0.00 0.00 0.00 0.21 -0.20 0.20 10 6 -0.03 -0.03 0.00 0.00 -0.03 -0.03 0.03 0.00 -0.03 11 1 0.21 0.20 -0.20 0.00 0.00 0.00 -0.21 -0.20 0.20 12 1 0.20 0.21 0.20 0.20 0.21 0.20 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.20 0.20 0.21 -0.20 0.20 0.21 14 6 0.03 0.03 0.00 0.00 -0.03 0.03 0.03 0.00 0.03 15 1 0.00 0.00 0.00 -0.20 0.20 -0.21 -0.20 0.20 -0.21 16 1 -0.21 -0.20 -0.20 0.00 0.00 0.00 -0.21 -0.20 -0.20 17 1 -0.20 -0.21 0.20 0.20 0.21 -0.20 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 395.31243 395.31243 395.31243 X -0.51346 0.00000 0.85811 Y 0.85811 0.00000 0.51346 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.21910 0.21910 0.21910 Rotational constants (GHZ): 4.56535 4.56535 4.56535 Zero-point vibrational energy 404152.2 (Joules/Mol) 96.59468 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 470.53 532.43 532.43 532.43 539.10 (Kelvin) 539.10 676.95 676.95 676.95 891.86 994.75 994.75 994.75 1504.09 1504.09 1504.09 1620.28 1620.28 1753.50 1753.50 1753.50 1837.03 1837.03 1837.03 1983.75 2001.51 2001.51 2001.51 2021.62 2021.62 2089.68 2089.68 2089.68 4168.20 4168.20 4168.20 4203.16 4294.24 4294.24 4305.27 4305.27 4305.27 4375.53 4375.53 4375.53 Zero-point correction= 0.153933 (Hartree/Particle) Thermal correction to Energy= 0.160365 Thermal correction to Enthalpy= 0.161310 Thermal correction to Gibbs Free Energy= 0.127193 Sum of electronic and zero-point Energies= -214.093860 Sum of electronic and thermal Energies= -214.087428 Sum of electronic and thermal Enthalpies= -214.086484 Sum of electronic and thermal Free Energies= -214.120601 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.631 26.188 71.805 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.689 Vibrational 98.853 20.227 10.914 Vibration 1 0.711 1.621 1.275 Vibration 2 0.742 1.534 1.080 Vibration 3 0.742 1.534 1.080 Vibration 4 0.742 1.534 1.080 Vibration 5 0.746 1.524 1.061 Vibration 6 0.746 1.524 1.061 Vibration 7 0.828 1.315 0.736 Vibration 8 0.828 1.315 0.736 Vibration 9 0.828 1.315 0.736 Vibration 10 0.980 0.990 0.417 Q Log10(Q) Ln(Q) Total Bot 0.312944D-58 -58.504533 -134.711667 Total V=0 0.199423D+13 12.299776 28.321282 Vib (Bot) 0.841792D-70 -70.074795 -161.353179 Vib (Bot) 1 0.572376D+00 -0.242318 -0.557958 Vib (Bot) 2 0.491958D+00 -0.308072 -0.709362 Vib (Bot) 3 0.491958D+00 -0.308072 -0.709362 Vib (Bot) 4 0.491958D+00 -0.308072 -0.709362 Vib (Bot) 5 0.484330D+00 -0.314859 -0.724989 Vib (Bot) 6 0.484330D+00 -0.314859 -0.724989 Vib (Bot) 7 0.358346D+00 -0.445697 -1.026256 Vib (Bot) 8 0.358346D+00 -0.445697 -1.026256 Vib (Bot) 9 0.358346D+00 -0.445697 -1.026256 Vib (Bot) 10 0.235952D+00 -0.627176 -1.444126 Vib (V=0) 0.536432D+01 0.729514 1.679769 Vib (V=0) 1 0.126001D+01 0.100374 0.231119 Vib (V=0) 2 0.120144D+01 0.079703 0.183524 Vib (V=0) 3 0.120144D+01 0.079703 0.183524 Vib (V=0) 4 0.120144D+01 0.079703 0.183524 Vib (V=0) 5 0.119611D+01 0.077773 0.179078 Vib (V=0) 6 0.119611D+01 0.077773 0.179078 Vib (V=0) 7 0.111515D+01 0.047334 0.108991 Vib (V=0) 8 0.111515D+01 0.047334 0.108991 Vib (V=0) 9 0.111515D+01 0.047334 0.108991 Vib (V=0) 10 0.105288D+01 0.022378 0.051527 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.741440D+04 3.870076 8.911179 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000098153 0.000098153 0.000098153 3 1 -0.000033730 -0.000033730 0.000065495 4 1 0.000065495 -0.000033730 -0.000033730 5 1 -0.000033730 0.000065495 -0.000033730 6 6 -0.000098153 -0.000098153 0.000098153 7 1 0.000033730 -0.000065495 -0.000033730 8 1 0.000033730 0.000033730 0.000065495 9 1 -0.000065495 0.000033730 -0.000033730 10 6 -0.000098153 0.000098153 -0.000098153 11 1 -0.000065495 -0.000033730 0.000033730 12 1 0.000033730 0.000065495 0.000033730 13 1 0.000033730 -0.000033730 -0.000065495 14 6 0.000098153 -0.000098153 -0.000098153 15 1 -0.000033730 0.000033730 -0.000065495 16 1 0.000065495 0.000033730 0.000033730 17 1 -0.000033730 -0.000065495 0.000033730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098153 RMS 0.000061738 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 --- 0.00408 0.00555 0.00555 0.00555 0.01156 Eigenvalues --- 0.01156 0.01645 0.01645 0.01645 0.04100 Eigenvalues --- 0.05281 0.05281 0.05281 0.05777 0.05777 Eigenvalues --- 0.05777 0.06662 0.06662 0.09629 0.09629 Eigenvalues --- 0.09629 0.10571 0.10571 0.10571 0.12644 Eigenvalues --- 0.12644 0.12978 0.12978 0.12978 0.21394 Eigenvalues --- 0.39671 0.39671 0.39671 0.46944 0.47694 Eigenvalues --- 0.47694 0.47694 0.69684 0.69684 0.69684 Eigenvalues --- 0.79308 0.79308 0.79308 0.81058 0.81058 Angle between quadratic step and forces= 56.83 degrees. ClnCor: largest displacement from symmetrization is 4.14D-11 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 3. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.66761 0.00010 0.00000 0.00046 0.00046 1.66807 Y2 1.66761 0.00010 0.00000 0.00046 0.00046 1.66807 Z2 1.66761 0.00010 0.00000 0.00046 0.00046 1.66807 X3 2.80969 -0.00003 0.00000 0.00036 0.00036 2.81005 Y3 2.80969 -0.00003 0.00000 0.00036 0.00036 2.81005 Z3 0.36016 0.00007 0.00000 0.00076 0.00076 0.36091 X4 0.36016 0.00007 0.00000 0.00076 0.00076 0.36091 Y4 2.80969 -0.00003 0.00000 0.00036 0.00036 2.81005 Z4 2.80969 -0.00003 0.00000 0.00036 0.00036 2.81005 X5 2.80969 -0.00003 0.00000 0.00036 0.00036 2.81005 Y5 0.36016 0.00007 0.00000 0.00076 0.00076 0.36091 Z5 2.80969 -0.00003 0.00000 0.00036 0.00036 2.81005 X6 -1.66761 -0.00010 0.00000 -0.00046 -0.00046 -1.66807 Y6 -1.66761 -0.00010 0.00000 -0.00046 -0.00046 -1.66807 Z6 1.66761 0.00010 0.00000 0.00046 0.00046 1.66807 X7 -2.80969 0.00003 0.00000 -0.00036 -0.00036 -2.81005 Y7 -0.36016 -0.00007 0.00000 -0.00076 -0.00076 -0.36091 Z7 2.80969 -0.00003 0.00000 0.00036 0.00036 2.81005 X8 -2.80969 0.00003 0.00000 -0.00036 -0.00036 -2.81005 Y8 -2.80969 0.00003 0.00000 -0.00036 -0.00036 -2.81005 Z8 0.36016 0.00007 0.00000 0.00076 0.00076 0.36091 X9 -0.36016 -0.00007 0.00000 -0.00076 -0.00076 -0.36091 Y9 -2.80969 0.00003 0.00000 -0.00036 -0.00036 -2.81005 Z9 2.80969 -0.00003 0.00000 0.00036 0.00036 2.81005 X10 -1.66761 -0.00010 0.00000 -0.00046 -0.00046 -1.66807 Y10 1.66761 0.00010 0.00000 0.00046 0.00046 1.66807 Z10 -1.66761 -0.00010 0.00000 -0.00046 -0.00046 -1.66807 X11 -0.36016 -0.00007 0.00000 -0.00076 -0.00076 -0.36091 Y11 2.80969 -0.00003 0.00000 0.00036 0.00036 2.81005 Z11 -2.80969 0.00003 0.00000 -0.00036 -0.00036 -2.81005 X12 -2.80969 0.00003 0.00000 -0.00036 -0.00036 -2.81005 Y12 0.36016 0.00007 0.00000 0.00076 0.00076 0.36091 Z12 -2.80969 0.00003 0.00000 -0.00036 -0.00036 -2.81005 X13 -2.80969 0.00003 0.00000 -0.00036 -0.00036 -2.81005 Y13 2.80969 -0.00003 0.00000 0.00036 0.00036 2.81005 Z13 -0.36016 -0.00007 0.00000 -0.00076 -0.00076 -0.36091 X14 1.66761 0.00010 0.00000 0.00046 0.00046 1.66807 Y14 -1.66761 -0.00010 0.00000 -0.00046 -0.00046 -1.66807 Z14 -1.66761 -0.00010 0.00000 -0.00046 -0.00046 -1.66807 X15 2.80969 -0.00003 0.00000 0.00036 0.00036 2.81005 Y15 -2.80969 0.00003 0.00000 -0.00036 -0.00036 -2.81005 Z15 -0.36016 -0.00007 0.00000 -0.00076 -0.00076 -0.36091 X16 0.36016 0.00007 0.00000 0.00076 0.00076 0.36091 Y16 -2.80969 0.00003 0.00000 -0.00036 -0.00036 -2.81005 Z16 -2.80969 0.00003 0.00000 -0.00036 -0.00036 -2.81005 X17 2.80969 -0.00003 0.00000 0.00036 0.00036 2.81005 Y17 -0.36016 -0.00007 0.00000 -0.00076 -0.00076 -0.36091 Z17 -2.80969 0.00003 0.00000 -0.00036 -0.00036 -2.81005 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.000758 0.001800 YES RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-4.269011D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-027|Freq|UB3LYP|6-31G(d,p)|C4H12N1(2)|A M9017|16-May-2019|0||# freq ub3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity||Title Card Required||0,2|N,0.,0.,0.|C,0.882461,0.882461,0.88 2461|H,1.486824,1.486824,0.190586|H,0.190586,1.486824,1.486824|H,1.486 824,0.190586,1.486824|C,-0.882461,-0.882461,0.882461|H,-1.486824,-0.19 0586,1.486824|H,-1.486824,-1.486824,0.190586|H,-0.190586,-1.486824,1.4 86824|C,-0.882461,0.882461,-0.882461|H,-0.190586,1.486824,-1.486824|H, -1.486824,0.190586,-1.486824|H,-1.486824,1.486824,-0.190586|C,0.882461 ,-0.882461,-0.882461|H,1.486824,-1.486824,-0.190586|H,0.190586,-1.4868 24,-1.486824|H,1.486824,-0.190586,-1.486824||Version=EM64W-G09RevD.01| State=2-A1|HF=-214.2477934|S2=0.751172|S2-1=0.|S2A=0.750001|RMSD=8.862 e-009|RMSF=6.174e-005|ZeroPoint=0.1539334|Thermal=0.1603654|Dipole=0., 0.,0.|DipoleDeriv=-0.0396865,0.,0.,0.,-0.0396865,0.,0.,0.,-0.0396865,0 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 17:20:09 2019.