Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3240. 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 15-Nov-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ly2412\Desktop\3rdyearlab\project\LY_NCH34_pop_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ult rafine scf=conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5,116=1/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------ N(CH3)4 population ------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87146 0.87146 0.87146 H 1.49629 1.49629 0.233 H 0.233 1.49629 1.49629 H 1.49629 0.233 1.49629 C -0.87146 -0.87146 0.87146 H -1.49629 -0.233 1.49629 H -1.49629 -1.49629 0.233 H -0.233 -1.49629 1.49629 C 0.87146 -0.87146 -0.87146 H 0.233 -1.49629 -1.49629 H 1.49629 -0.233 -1.49629 H 1.49629 -1.49629 -0.233 C -0.87146 0.87146 -0.87146 H -0.233 1.49629 -1.49629 H -1.49629 0.233 -1.49629 H -1.49629 1.49629 -0.233 N 0. 0. 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871461 0.871461 0.871461 2 1 0 1.496294 1.496294 0.233003 3 1 0 0.233003 1.496294 1.496294 4 1 0 1.496294 0.233003 1.496294 5 6 0 -0.871461 -0.871461 0.871461 6 1 0 -1.496294 -0.233003 1.496294 7 1 0 -1.496294 -1.496294 0.233003 8 1 0 -0.233003 -1.496294 1.496294 9 6 0 0.871461 -0.871461 -0.871461 10 1 0 0.233003 -1.496294 -1.496294 11 1 0 1.496294 -0.233003 -1.496294 12 1 0 1.496294 -1.496294 -0.233003 13 6 0 -0.871461 0.871461 -0.871461 14 1 0 -0.233003 1.496294 -1.496294 15 1 0 -1.496294 0.233003 -1.496294 16 1 0 -1.496294 1.496294 -0.233003 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090166 0.000000 3 H 1.090166 1.786564 0.000000 4 H 1.090166 1.786564 1.786564 0.000000 5 C 2.464865 3.408835 2.686358 2.686358 0.000000 6 H 2.686358 3.679939 2.445595 3.028654 1.090166 7 H 3.408835 4.232158 3.679939 3.679939 1.090166 8 H 2.686358 3.679939 3.028654 2.445595 1.090166 9 C 2.464865 2.686358 3.408835 2.686358 2.464865 10 H 3.408835 3.679939 4.232158 3.679939 2.686358 11 H 2.686358 2.445595 3.679939 3.028654 3.408835 12 H 2.686358 3.028654 3.679939 2.445595 2.686358 13 C 2.464865 2.686358 2.686358 3.408835 2.464865 14 H 2.686358 2.445595 3.028654 3.679939 3.408835 15 H 3.408835 3.679939 3.679939 4.232158 2.686358 16 H 2.686358 3.028654 2.445595 3.679939 2.686358 17 N 1.509415 2.128869 2.128869 2.128869 1.509415 6 7 8 9 10 6 H 0.000000 7 H 1.786564 0.000000 8 H 1.786564 1.786564 0.000000 9 C 3.408835 2.686358 2.686358 0.000000 10 H 3.679939 2.445595 3.028654 1.090166 0.000000 11 H 4.232158 3.679939 3.679939 1.090166 1.786564 12 H 3.679939 3.028654 2.445595 1.090166 1.786564 13 C 2.686358 2.686358 3.408835 2.464865 2.686358 14 H 3.679939 3.679939 4.232158 2.686358 3.028654 15 H 3.028654 2.445595 3.679939 2.686358 2.445595 16 H 2.445595 3.028654 3.679939 3.408835 3.679939 17 N 2.128869 2.128869 2.128869 1.509415 2.128869 11 12 13 14 15 11 H 0.000000 12 H 1.786564 0.000000 13 C 2.686358 3.408835 0.000000 14 H 2.445595 3.679939 1.090166 0.000000 15 H 3.028654 3.679939 1.090166 1.786564 0.000000 16 H 3.679939 4.232158 1.090166 1.786564 1.786564 17 N 2.128869 2.128869 1.509415 2.128869 2.128869 16 17 16 H 0.000000 17 N 2.128869 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871461 0.871461 0.871461 2 1 0 1.496294 1.496294 0.233003 3 1 0 0.233003 1.496294 1.496294 4 1 0 1.496294 0.233003 1.496294 5 6 0 -0.871461 -0.871461 0.871461 6 1 0 -1.496294 -0.233003 1.496294 7 1 0 -1.496294 -1.496294 0.233003 8 1 0 -0.233003 -1.496294 1.496294 9 6 0 0.871461 -0.871461 -0.871461 10 1 0 0.233003 -1.496294 -1.496294 11 1 0 1.496294 -0.233003 -1.496294 12 1 0 1.496294 -1.496294 -0.233003 13 6 0 -0.871461 0.871461 -0.871461 14 1 0 -0.233003 1.496294 -1.496294 15 1 0 -1.496294 0.233003 -1.496294 16 1 0 -1.496294 1.496294 -0.233003 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175661 4.6175661 4.6175661 Standard basis: 6-31G(d,p) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0925795704 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778489. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181284209 A.U. after 12 cycles NFock= 12 Conv=0.78D-09 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19646 -0.92556 -0.92556 -0.92556 -0.80745 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62248 -0.62248 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13303 -0.06861 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00426 -0.00426 -0.00426 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29166 0.29166 0.29166 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37132 0.44841 0.44841 0.44841 Alpha virt. eigenvalues -- 0.54825 0.54825 0.54825 0.62478 0.62478 Alpha virt. eigenvalues -- 0.62478 0.67852 0.67852 0.67852 0.67967 Alpha virt. eigenvalues -- 0.73001 0.73116 0.73116 0.73116 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03588 Alpha virt. eigenvalues -- 1.03588 1.27499 1.27499 1.27499 1.30287 Alpha virt. eigenvalues -- 1.30287 1.30287 1.58819 1.61883 1.61883 Alpha virt. eigenvalues -- 1.61883 1.63907 1.63907 1.69280 1.69280 Alpha virt. eigenvalues -- 1.69280 1.82223 1.82223 1.82223 1.83658 Alpha virt. eigenvalues -- 1.86855 1.86855 1.86855 1.90600 1.91316 Alpha virt. eigenvalues -- 1.91316 1.91316 1.92360 1.92360 2.10497 Alpha virt. eigenvalues -- 2.10497 2.10497 2.21825 2.21825 2.21825 Alpha virt. eigenvalues -- 2.40727 2.40727 2.44141 2.44141 2.44141 Alpha virt. eigenvalues -- 2.47230 2.47836 2.47836 2.47836 2.66407 Alpha virt. eigenvalues -- 2.66407 2.66407 2.71268 2.71268 2.75276 Alpha virt. eigenvalues -- 2.75276 2.75276 2.95985 3.03763 3.03763 Alpha virt. eigenvalues -- 3.03763 3.20522 3.20522 3.20522 3.23327 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32448 3.32448 3.96325 Alpha virt. eigenvalues -- 4.31132 4.33175 4.33175 4.33175 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 4 2PY -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 5 2PZ -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00002 0.00002 0.00160 -0.00018 8 3PY 0.00004 0.00160 0.00002 0.00002 -0.00018 9 3PZ 0.00004 0.00002 0.00160 0.00002 -0.00018 10 4XX 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 11 4YY 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 13 4XY 0.00010 -0.00008 0.00003 -0.00008 0.00001 14 4XZ 0.00010 0.00003 -0.00008 -0.00008 0.00001 15 4YZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 16 2 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 17 2S -0.00004 0.00096 0.00196 0.00096 0.00108 18 3PX 0.00004 0.00009 0.00002 -0.00002 0.00004 19 3PY 0.00004 -0.00002 0.00002 0.00009 0.00004 20 3PZ 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 21 3 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 22 2S -0.00004 0.00096 0.00096 0.00196 0.00108 23 3PX 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 24 3PY 0.00004 -0.00002 0.00009 0.00002 0.00004 25 3PZ 0.00004 0.00009 -0.00002 0.00002 0.00004 26 4 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 27 2S -0.00004 0.00196 0.00096 0.00096 0.00108 28 3PX 0.00004 0.00002 0.00009 -0.00002 0.00004 29 3PY 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 30 3PZ 0.00004 0.00002 -0.00002 0.00009 0.00004 31 5 C 1S 0.00000 -0.49653 0.49653 -0.49653 0.49637 32 2S -0.00003 -0.02514 0.02514 -0.02514 0.02434 33 2PX 0.00016 -0.00021 0.00021 -0.00037 0.00021 34 2PY 0.00016 -0.00037 0.00021 -0.00021 0.00021 35 2PZ -0.00016 0.00021 -0.00037 0.00021 -0.00021 36 3S -0.00017 0.00866 -0.00866 0.00866 -0.00552 37 3PX -0.00004 0.00002 -0.00002 0.00160 0.00018 38 3PY -0.00004 0.00160 -0.00002 0.00002 0.00018 39 3PZ 0.00004 -0.00002 0.00160 -0.00002 -0.00018 40 4XX 0.00010 0.00436 -0.00436 0.00445 -0.00457 41 4YY 0.00010 0.00445 -0.00436 0.00436 -0.00457 42 4ZZ 0.00010 0.00436 -0.00445 0.00436 -0.00457 43 4XY 0.00010 0.00008 0.00003 0.00008 0.00001 44 4XZ -0.00010 0.00003 0.00008 -0.00008 -0.00001 45 4YZ -0.00010 -0.00008 0.00008 0.00003 -0.00001 46 6 H 1S -0.00002 -0.00014 -0.00006 0.00006 -0.00015 47 2S -0.00004 -0.00196 0.00096 -0.00096 0.00108 48 3PX -0.00004 0.00002 -0.00009 -0.00002 -0.00004 49 3PY -0.00002 -0.00011 0.00008 -0.00008 0.00003 50 3PZ 0.00004 -0.00002 -0.00002 -0.00009 0.00004 51 7 H 1S -0.00002 0.00006 0.00014 0.00006 -0.00015 52 2S -0.00004 -0.00096 0.00196 -0.00096 0.00108 53 3PX -0.00004 0.00009 -0.00002 -0.00002 -0.00004 54 3PY -0.00004 -0.00002 -0.00002 0.00009 -0.00004 55 3PZ 0.00002 0.00008 -0.00011 0.00008 -0.00003 56 8 H 1S -0.00002 0.00006 -0.00006 -0.00014 -0.00015 57 2S -0.00004 -0.00096 0.00096 -0.00196 0.00108 58 3PX -0.00002 -0.00008 0.00008 -0.00011 0.00003 59 3PY -0.00004 -0.00002 -0.00009 0.00002 -0.00004 60 3PZ 0.00004 -0.00009 -0.00002 -0.00002 0.00004 61 9 C 1S 0.00000 -0.49653 -0.49653 0.49653 0.49637 62 2S -0.00003 -0.02514 -0.02514 0.02514 0.02434 63 2PX -0.00016 0.00021 0.00021 -0.00037 -0.00021 64 2PY 0.00016 -0.00037 -0.00021 0.00021 0.00021 65 2PZ 0.00016 -0.00021 -0.00037 0.00021 0.00021 66 3S -0.00017 0.00866 0.00866 -0.00866 -0.00552 67 3PX 0.00004 -0.00002 -0.00002 0.00160 -0.00018 68 3PY -0.00004 0.00160 0.00002 -0.00002 0.00018 69 3PZ -0.00004 0.00002 0.00160 -0.00002 0.00018 70 4XX 0.00010 0.00436 0.00436 -0.00445 -0.00457 71 4YY 0.00010 0.00445 0.00436 -0.00436 -0.00457 72 4ZZ 0.00010 0.00436 0.00445 -0.00436 -0.00457 73 4XY -0.00010 -0.00008 0.00003 0.00008 -0.00001 74 4XZ -0.00010 0.00003 -0.00008 0.00008 -0.00001 75 4YZ 0.00010 0.00008 0.00008 0.00003 0.00001 76 10 H 1S -0.00002 0.00006 0.00006 0.00014 -0.00015 77 2S -0.00004 -0.00096 -0.00096 0.00196 0.00108 78 3PX 0.00002 0.00008 0.00008 -0.00011 -0.00003 79 3PY -0.00004 -0.00002 0.00009 -0.00002 -0.00004 80 3PZ -0.00004 0.00009 -0.00002 -0.00002 -0.00004 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0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00062 0.00062 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 107 108 109 110 106 14 H 1S 0.21394 107 2S 0.09195 0.10133 108 3PX 0.00000 0.00000 0.00021 109 3PY 0.00000 0.00000 0.00000 0.00026 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 111 15 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 112 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 113 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 114 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 117 2S -0.00527 -0.01262 0.00008 0.00000 0.00009 118 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21394 112 2S 0.09195 0.10133 113 3PX 0.00000 0.00000 0.00026 114 3PY 0.00000 0.00000 0.00000 0.00021 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 116 16 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 117 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00200 -0.00623 0.00003 0.00001 0.00005 128 3PY -0.00018 -0.00014 0.00001 -0.00003 0.00001 129 3PZ -0.00200 -0.00623 0.00005 0.00001 0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00009 0.00022 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21394 117 2S 0.09195 0.10133 118 3PX 0.00000 0.00000 0.00026 119 3PY 0.00000 0.00000 0.00000 0.00026 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40081 123 2PX 0.00000 0.00000 0.53112 124 2PY 0.00000 0.00000 0.00000 0.53112 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53112 126 3S -0.03896 0.38781 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15965 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15965 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15965 130 4XX -0.00068 -0.00460 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00460 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00460 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64208 127 3PX 0.00000 0.18060 128 3PY 0.00000 0.00000 0.18060 129 3PZ 0.00000 0.00000 0.00000 0.18060 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00118 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00006 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00006 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00118 132 4ZZ -0.00006 0.00118 133 4XY 0.00000 0.00000 0.00136 134 4XZ 0.00000 0.00000 0.00000 0.00136 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.69696 4 2PY 0.69696 5 2PZ 0.69696 6 3S 0.60778 7 3PX 0.27015 8 3PY 0.27015 9 3PZ 0.27015 10 4XX -0.01202 11 4YY -0.01202 12 4ZZ -0.01202 13 4XY 0.01189 14 4XZ 0.01189 15 4YZ 0.01189 16 2 H 1S 0.52577 17 2S 0.28074 18 3PX 0.00421 19 3PY 0.00421 20 3PZ 0.00345 21 3 H 1S 0.52577 22 2S 0.28074 23 3PX 0.00345 24 3PY 0.00421 25 3PZ 0.00421 26 4 H 1S 0.52577 27 2S 0.28074 28 3PX 0.00421 29 3PY 0.00345 30 3PZ 0.00421 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.69696 34 2PY 0.69696 35 2PZ 0.69696 36 3S 0.60778 37 3PX 0.27015 38 3PY 0.27015 39 3PZ 0.27015 40 4XX -0.01202 41 4YY -0.01202 42 4ZZ -0.01202 43 4XY 0.01189 44 4XZ 0.01189 45 4YZ 0.01189 46 6 H 1S 0.52577 47 2S 0.28074 48 3PX 0.00421 49 3PY 0.00345 50 3PZ 0.00421 51 7 H 1S 0.52577 52 2S 0.28074 53 3PX 0.00421 54 3PY 0.00421 55 3PZ 0.00345 56 8 H 1S 0.52577 57 2S 0.28074 58 3PX 0.00345 59 3PY 0.00421 60 3PZ 0.00421 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.69696 64 2PY 0.69696 65 2PZ 0.69696 66 3S 0.60778 67 3PX 0.27015 68 3PY 0.27015 69 3PZ 0.27015 70 4XX -0.01202 71 4YY -0.01202 72 4ZZ -0.01202 73 4XY 0.01189 74 4XZ 0.01189 75 4YZ 0.01189 76 10 H 1S 0.52577 77 2S 0.28074 78 3PX 0.00345 79 3PY 0.00421 80 3PZ 0.00421 81 11 H 1S 0.52577 82 2S 0.28074 83 3PX 0.00421 84 3PY 0.00345 85 3PZ 0.00421 86 12 H 1S 0.52577 87 2S 0.28074 88 3PX 0.00421 89 3PY 0.00421 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.69696 94 2PY 0.69696 95 2PZ 0.69696 96 3S 0.60778 97 3PX 0.27015 98 3PY 0.27015 99 3PZ 0.27015 100 4XX -0.01202 101 4YY -0.01202 102 4ZZ -0.01202 103 4XY 0.01189 104 4XZ 0.01189 105 4YZ 0.01189 106 14 H 1S 0.52577 107 2S 0.28074 108 3PX 0.00345 109 3PY 0.00421 110 3PZ 0.00421 111 15 H 1S 0.52577 112 2S 0.28074 113 3PX 0.00421 114 3PY 0.00345 115 3PZ 0.00421 116 16 H 1S 0.52577 117 2S 0.28074 118 3PX 0.00421 119 3PY 0.00421 120 3PZ 0.00345 121 17 N 1S 1.99176 122 2S 0.77960 123 2PX 0.82471 124 2PY 0.82471 125 2PZ 0.82471 126 3S 0.88672 127 3PX 0.41428 128 3PY 0.41428 129 3PZ 0.41428 130 4XX -0.00508 131 4YY -0.00508 132 4ZZ -0.00508 133 4XY 0.01243 134 4XZ 0.01243 135 4YZ 0.01243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928671 0.390123 0.390123 0.390123 -0.045923 -0.002991 2 H 0.390123 0.499900 -0.023034 -0.023034 0.003863 0.000010 3 H 0.390123 -0.023034 0.499900 -0.023034 -0.002991 0.003157 4 H 0.390123 -0.023034 -0.023034 0.499900 -0.002991 -0.000389 5 C -0.045923 0.003863 -0.002991 -0.002991 4.928671 0.390123 6 H -0.002991 0.000010 0.003157 -0.000389 0.390123 0.499900 7 H 0.003863 -0.000192 0.000010 0.000010 0.390123 -0.023034 8 H -0.002991 0.000010 -0.000389 0.003157 0.390123 -0.023034 9 C -0.045923 -0.002991 0.003863 -0.002991 -0.045923 0.003863 10 H 0.003863 0.000010 -0.000192 0.000010 -0.002991 0.000010 11 H -0.002991 0.003157 0.000010 -0.000389 0.003863 -0.000192 12 H -0.002991 -0.000389 0.000010 0.003157 -0.002991 0.000010 13 C -0.045923 -0.002991 -0.002991 0.003863 -0.045923 -0.002991 14 H -0.002991 0.003157 -0.000389 0.000010 0.003863 0.000010 15 H 0.003863 0.000010 0.000010 -0.000192 -0.002991 -0.000389 16 H -0.002991 -0.000389 0.003157 0.000010 -0.002991 0.003157 17 N 0.240671 -0.028843 -0.028843 -0.028843 0.240671 -0.028843 7 8 9 10 11 12 1 C 0.003863 -0.002991 -0.045923 0.003863 -0.002991 -0.002991 2 H -0.000192 0.000010 -0.002991 0.000010 0.003157 -0.000389 3 H 0.000010 -0.000389 0.003863 -0.000192 0.000010 0.000010 4 H 0.000010 0.003157 -0.002991 0.000010 -0.000389 0.003157 5 C 0.390123 0.390123 -0.045923 -0.002991 0.003863 -0.002991 6 H -0.023034 -0.023034 0.003863 0.000010 -0.000192 0.000010 7 H 0.499900 -0.023034 -0.002991 0.003157 0.000010 -0.000389 8 H -0.023034 0.499900 -0.002991 -0.000389 0.000010 0.003157 9 C -0.002991 -0.002991 4.928671 0.390123 0.390123 0.390123 10 H 0.003157 -0.000389 0.390123 0.499900 -0.023034 -0.023034 11 H 0.000010 0.000010 0.390123 -0.023034 0.499900 -0.023034 12 H -0.000389 0.003157 0.390123 -0.023034 -0.023034 0.499900 13 C -0.002991 0.003863 -0.045923 -0.002991 -0.002991 0.003863 14 H 0.000010 -0.000192 -0.002991 -0.000389 0.003157 0.000010 15 H 0.003157 0.000010 -0.002991 0.003157 -0.000389 0.000010 16 H -0.000389 0.000010 0.003863 0.000010 0.000010 -0.000192 17 N -0.028843 -0.028843 0.240671 -0.028843 -0.028843 -0.028843 13 14 15 16 17 1 C -0.045923 -0.002991 0.003863 -0.002991 0.240671 2 H -0.002991 0.003157 0.000010 -0.000389 -0.028843 3 H -0.002991 -0.000389 0.000010 0.003157 -0.028843 4 H 0.003863 0.000010 -0.000192 0.000010 -0.028843 5 C -0.045923 0.003863 -0.002991 -0.002991 0.240671 6 H -0.002991 0.000010 -0.000389 0.003157 -0.028843 7 H -0.002991 0.000010 0.003157 -0.000389 -0.028843 8 H 0.003863 -0.000192 0.000010 0.000010 -0.028843 9 C -0.045923 -0.002991 -0.002991 0.003863 0.240671 10 H -0.002991 -0.000389 0.003157 0.000010 -0.028843 11 H -0.002991 0.003157 -0.000389 0.000010 -0.028843 12 H 0.003863 0.000010 0.000010 -0.000192 -0.028843 13 C 4.928671 0.390123 0.390123 0.390123 0.240671 14 H 0.390123 0.499900 -0.023034 -0.023034 -0.028843 15 H 0.390123 -0.023034 0.499900 -0.023034 -0.028843 16 H 0.390123 -0.023034 -0.023034 0.499900 -0.028843 17 N 0.240671 -0.028843 -0.028843 -0.028843 6.780560 Mulliken charges: 1 1 C -0.195587 2 H 0.181623 3 H 0.181623 4 H 0.181623 5 C -0.195587 6 H 0.181623 7 H 0.181623 8 H 0.181623 9 C -0.195587 10 H 0.181623 11 H 0.181623 12 H 0.181623 13 C -0.195587 14 H 0.181623 15 H 0.181623 16 H 0.181623 17 N -0.397124 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349281 5 C 0.349281 9 C 0.349281 13 C 0.349281 17 N -0.397124 Electronic spatial extent (au): = 447.1085 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8383 YY= -25.8383 ZZ= -25.8383 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= 0.9840 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0893 YYYY= -181.0893 ZZZZ= -181.0893 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9832 XXZZ= -53.9832 YYZZ= -53.9832 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130925795704D+02 E-N=-9.116457552801D+02 KE= 2.120121681848D+02 Symmetry A KE= 8.621765504416D+01 Symmetry B1 KE= 4.193150438022D+01 Symmetry B2 KE= 4.193150438022D+01 Symmetry B3 KE= 4.193150438022D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648791 21.960531 2 (T2)--O -10.414346 15.884877 3 (T2)--O -10.414346 15.884877 4 (T2)--O -10.414346 15.884877 5 (A1)--O -10.414327 15.880947 6 (A1)--O -1.196463 1.779439 7 (T2)--O -0.925563 1.425107 8 (T2)--O -0.925563 1.425107 9 (T2)--O -0.925563 1.425107 10 (A1)--O -0.807452 1.477503 11 (T2)--O -0.698962 1.209794 12 (T2)--O -0.698962 1.209794 13 (T2)--O -0.698962 1.209794 14 (E)--O -0.622478 1.005204 15 (E)--O -0.622478 1.005204 16 (T1)--O -0.580351 1.123513 17 (T1)--O -0.580351 1.123513 18 (T1)--O -0.580351 1.123513 19 (T2)--O -0.579343 1.322460 20 (T2)--O -0.579343 1.322460 21 (T2)--O -0.579343 1.322460 22 (A1)--V -0.133029 1.097630 23 (A1)--V -0.068614 1.894099 24 (T2)--V -0.066629 1.236960 25 (T2)--V -0.066629 1.236960 26 (T2)--V -0.066629 1.236960 27 (T2)--V -0.026305 1.422851 28 (T2)--V -0.026305 1.422851 29 (T2)--V -0.026305 1.422851 30 (E)--V -0.011612 0.925584 31 (E)--V -0.011612 0.925584 32 (T2)--V -0.004263 1.250845 33 (T2)--V -0.004263 1.250845 34 (T2)--V -0.004263 1.250845 35 (T1)--V 0.038873 1.082424 36 (T1)--V 0.038873 1.082424 37 (T1)--V 0.038873 1.082424 38 (T2)--V 0.291655 1.860769 39 (T2)--V 0.291655 1.860769 40 (T2)--V 0.291655 1.860769 41 (E)--V 0.296791 1.612210 42 (E)--V 0.296791 1.612210 43 (A1)--V 0.371318 2.562103 44 (T2)--V 0.448410 1.799374 45 (T2)--V 0.448410 1.799374 46 (T2)--V 0.448410 1.799374 47 (T2)--V 0.548251 2.690339 48 (T2)--V 0.548251 2.690339 49 (T2)--V 0.548251 2.690339 50 (T1)--V 0.624779 2.184448 51 (T1)--V 0.624779 2.184448 52 (T1)--V 0.624779 2.184448 53 (T1)--V 0.678524 2.039075 54 (T1)--V 0.678524 2.039075 55 (T1)--V 0.678524 2.039075 56 (A1)--V 0.679668 2.465456 57 (A1)--V 0.730013 2.008303 58 (T2)--V 0.731161 2.542708 59 (T2)--V 0.731161 2.542708 60 (T2)--V 0.731161 2.542708 61 (E)--V 0.738258 2.409668 62 (E)--V 0.738258 2.409668 63 (T2)--V 0.779161 2.514995 64 (T2)--V 0.779161 2.514995 65 (T2)--V 0.779161 2.514995 66 (E)--V 1.035884 2.366840 67 (E)--V 1.035884 2.366840 68 (T2)--V 1.274991 2.475925 69 (T2)--V 1.274991 2.475925 70 (T2)--V 1.274991 2.475925 71 (T1)--V 1.302870 2.559962 72 (T1)--V 1.302870 2.559962 73 (T1)--V 1.302870 2.559962 74 (A1)--V 1.588192 3.270532 75 (T2)--V 1.618826 3.118481 76 (T2)--V 1.618826 3.118481 77 (T2)--V 1.618826 3.118481 78 (E)--V 1.639070 2.948535 79 (E)--V 1.639070 2.948535 80 (T2)--V 1.692800 3.372479 81 (T2)--V 1.692800 3.372479 82 (T2)--V 1.692800 3.372479 83 (T1)--V 1.822233 2.892502 84 (T1)--V 1.822233 2.892502 85 (T1)--V 1.822233 2.892502 86 (A2)--V 1.836578 2.834244 87 (T2)--V 1.868549 3.234800 88 (T2)--V 1.868549 3.234800 89 (T2)--V 1.868549 3.234800 90 (A1)--V 1.905998 3.698893 91 (T1)--V 1.913164 3.202421 92 (T1)--V 1.913164 3.202421 93 (T1)--V 1.913164 3.202421 94 (E)--V 1.923601 3.138775 95 (E)--V 1.923601 3.138775 96 (T2)--V 2.104972 3.465558 97 (T2)--V 2.104972 3.465558 98 (T2)--V 2.104972 3.465558 99 (T1)--V 2.218248 3.347414 100 (T1)--V 2.218248 3.347414 101 (T1)--V 2.218248 3.347414 102 (E)--V 2.407269 3.679702 103 (E)--V 2.407269 3.679702 104 (T2)--V 2.441406 3.627577 105 (T2)--V 2.441406 3.627577 106 (T2)--V 2.441406 3.627577 107 (A1)--V 2.472304 3.568615 108 (T2)--V 2.478357 3.769441 109 (T2)--V 2.478357 3.769441 110 (T2)--V 2.478357 3.769441 111 (T1)--V 2.664068 3.788436 112 (T1)--V 2.664068 3.788436 113 (T1)--V 2.664068 3.788436 114 (E)--V 2.712678 4.020647 115 (E)--V 2.712678 4.020647 116 (T2)--V 2.752756 4.201793 117 (T2)--V 2.752756 4.201793 118 (T2)--V 2.752756 4.201793 119 (A1)--V 2.959853 4.909469 120 (T2)--V 3.037627 4.951422 121 (T2)--V 3.037627 4.951422 122 (T2)--V 3.037627 4.951422 123 (T1)--V 3.205219 5.056637 124 (T1)--V 3.205219 5.056637 125 (T1)--V 3.205219 5.056637 126 (T2)--V 3.233274 5.099080 127 (T2)--V 3.233274 5.099080 128 (T2)--V 3.233274 5.099080 129 (E)--V 3.324484 5.147133 130 (E)--V 3.324484 5.147133 131 (A1)--V 3.963248 10.541202 132 (A1)--V 4.311316 10.095488 133 (T2)--V 4.331746 10.115416 134 (T2)--V 4.331746 10.115416 135 (T2)--V 4.331746 10.115416 Total kinetic energy from orbitals= 2.120121681848D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N(CH3)4 population Storage needed: 55694 in NPA, 73609 in NBO ( 268433841 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29165 2 C 1 S Val( 2S) 1.11518 -0.47638 3 C 1 S Ryd( 3S) 0.00132 1.10846 4 C 1 S Ryd( 4S) 0.00001 4.13161 5 C 1 px Val( 2p) 1.11809 -0.28836 6 C 1 px Ryd( 3p) 0.00313 0.48242 7 C 1 py Val( 2p) 1.11809 -0.28836 8 C 1 py Ryd( 3p) 0.00313 0.48242 9 C 1 pz Val( 2p) 1.11809 -0.28836 10 C 1 pz Ryd( 3p) 0.00313 0.48242 11 C 1 dxy Ryd( 3d) 0.00114 2.26507 12 C 1 dxz Ryd( 3d) 0.00114 2.26507 13 C 1 dyz Ryd( 3d) 0.00114 2.26507 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85426 15 C 1 dz2 Ryd( 3d) 0.00017 1.85426 16 H 2 S Val( 1S) 0.72994 -0.09193 17 H 2 S Ryd( 2S) 0.00050 0.47457 18 H 2 px Ryd( 2p) 0.00019 2.37456 19 H 2 py Ryd( 2p) 0.00019 2.37456 20 H 2 pz Ryd( 2p) 0.00012 2.35341 21 H 3 S Val( 1S) 0.72994 -0.09193 22 H 3 S Ryd( 2S) 0.00050 0.47457 23 H 3 px Ryd( 2p) 0.00012 2.35341 24 H 3 py Ryd( 2p) 0.00019 2.37456 25 H 3 pz Ryd( 2p) 0.00019 2.37456 26 H 4 S Val( 1S) 0.72994 -0.09193 27 H 4 S Ryd( 2S) 0.00050 0.47457 28 H 4 px Ryd( 2p) 0.00019 2.37456 29 H 4 py Ryd( 2p) 0.00012 2.35341 30 H 4 pz Ryd( 2p) 0.00019 2.37456 31 C 5 S Cor( 1S) 1.99947 -10.29165 32 C 5 S Val( 2S) 1.11518 -0.47638 33 C 5 S Ryd( 3S) 0.00132 1.10846 34 C 5 S Ryd( 4S) 0.00001 4.13161 35 C 5 px Val( 2p) 1.11809 -0.28836 36 C 5 px Ryd( 3p) 0.00313 0.48242 37 C 5 py Val( 2p) 1.11809 -0.28836 38 C 5 py Ryd( 3p) 0.00313 0.48242 39 C 5 pz Val( 2p) 1.11809 -0.28836 40 C 5 pz Ryd( 3p) 0.00313 0.48242 41 C 5 dxy Ryd( 3d) 0.00114 2.26507 42 C 5 dxz Ryd( 3d) 0.00114 2.26507 43 C 5 dyz Ryd( 3d) 0.00114 2.26507 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85426 45 C 5 dz2 Ryd( 3d) 0.00017 1.85426 46 H 6 S Val( 1S) 0.72994 -0.09193 47 H 6 S Ryd( 2S) 0.00050 0.47457 48 H 6 px Ryd( 2p) 0.00019 2.37456 49 H 6 py Ryd( 2p) 0.00012 2.35341 50 H 6 pz Ryd( 2p) 0.00019 2.37456 51 H 7 S Val( 1S) 0.72994 -0.09193 52 H 7 S Ryd( 2S) 0.00050 0.47457 53 H 7 px Ryd( 2p) 0.00019 2.37456 54 H 7 py Ryd( 2p) 0.00019 2.37456 55 H 7 pz Ryd( 2p) 0.00012 2.35341 56 H 8 S Val( 1S) 0.72994 -0.09193 57 H 8 S Ryd( 2S) 0.00050 0.47457 58 H 8 px Ryd( 2p) 0.00012 2.35341 59 H 8 py Ryd( 2p) 0.00019 2.37456 60 H 8 pz Ryd( 2p) 0.00019 2.37456 61 C 9 S Cor( 1S) 1.99947 -10.29165 62 C 9 S Val( 2S) 1.11518 -0.47638 63 C 9 S Ryd( 3S) 0.00132 1.10846 64 C 9 S Ryd( 4S) 0.00001 4.13161 65 C 9 px Val( 2p) 1.11809 -0.28836 66 C 9 px Ryd( 3p) 0.00313 0.48242 67 C 9 py Val( 2p) 1.11809 -0.28836 68 C 9 py Ryd( 3p) 0.00313 0.48242 69 C 9 pz Val( 2p) 1.11809 -0.28836 70 C 9 pz Ryd( 3p) 0.00313 0.48242 71 C 9 dxy Ryd( 3d) 0.00114 2.26507 72 C 9 dxz Ryd( 3d) 0.00114 2.26507 73 C 9 dyz Ryd( 3d) 0.00114 2.26507 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85426 75 C 9 dz2 Ryd( 3d) 0.00017 1.85426 76 H 10 S Val( 1S) 0.72994 -0.09193 77 H 10 S Ryd( 2S) 0.00050 0.47457 78 H 10 px Ryd( 2p) 0.00012 2.35341 79 H 10 py Ryd( 2p) 0.00019 2.37456 80 H 10 pz Ryd( 2p) 0.00019 2.37456 81 H 11 S Val( 1S) 0.72994 -0.09193 82 H 11 S Ryd( 2S) 0.00050 0.47457 83 H 11 px Ryd( 2p) 0.00019 2.37456 84 H 11 py Ryd( 2p) 0.00012 2.35341 85 H 11 pz Ryd( 2p) 0.00019 2.37456 86 H 12 S Val( 1S) 0.72994 -0.09193 87 H 12 S Ryd( 2S) 0.00050 0.47457 88 H 12 px Ryd( 2p) 0.00019 2.37456 89 H 12 py Ryd( 2p) 0.00019 2.37456 90 H 12 pz Ryd( 2p) 0.00012 2.35341 91 C 13 S Cor( 1S) 1.99947 -10.29165 92 C 13 S Val( 2S) 1.11518 -0.47638 93 C 13 S Ryd( 3S) 0.00132 1.10846 94 C 13 S Ryd( 4S) 0.00001 4.13161 95 C 13 px Val( 2p) 1.11809 -0.28836 96 C 13 px Ryd( 3p) 0.00313 0.48242 97 C 13 py Val( 2p) 1.11809 -0.28836 98 C 13 py Ryd( 3p) 0.00313 0.48242 99 C 13 pz Val( 2p) 1.11809 -0.28836 100 C 13 pz Ryd( 3p) 0.00313 0.48242 101 C 13 dxy Ryd( 3d) 0.00114 2.26507 102 C 13 dxz Ryd( 3d) 0.00114 2.26507 103 C 13 dyz Ryd( 3d) 0.00114 2.26507 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85426 105 C 13 dz2 Ryd( 3d) 0.00017 1.85426 106 H 14 S Val( 1S) 0.72994 -0.09193 107 H 14 S Ryd( 2S) 0.00050 0.47457 108 H 14 px Ryd( 2p) 0.00012 2.35341 109 H 14 py Ryd( 2p) 0.00019 2.37456 110 H 14 pz Ryd( 2p) 0.00019 2.37456 111 H 15 S Val( 1S) 0.72994 -0.09193 112 H 15 S Ryd( 2S) 0.00050 0.47457 113 H 15 px Ryd( 2p) 0.00019 2.37456 114 H 15 py Ryd( 2p) 0.00012 2.35341 115 H 15 pz Ryd( 2p) 0.00019 2.37456 116 H 16 S Val( 1S) 0.72994 -0.09193 117 H 16 S Ryd( 2S) 0.00050 0.47457 118 H 16 px Ryd( 2p) 0.00019 2.37456 119 H 16 py Ryd( 2p) 0.00019 2.37456 120 H 16 pz Ryd( 2p) 0.00012 2.35341 121 N 17 S Cor( 1S) 1.99950 -14.47973 122 N 17 S Val( 2S) 1.25378 -0.81909 123 N 17 S Ryd( 3S) 0.00062 1.57279 124 N 17 S Ryd( 4S) 0.00000 3.84423 125 N 17 px Val( 2p) 1.34530 -0.49709 126 N 17 px Ryd( 3p) 0.00024 0.77520 127 N 17 py Val( 2p) 1.34530 -0.49709 128 N 17 py Ryd( 3p) 0.00024 0.77520 129 N 17 pz Val( 2p) 1.34530 -0.49709 130 N 17 pz Ryd( 3p) 0.00024 0.77520 131 N 17 dxy Ryd( 3d) 0.00106 2.14138 132 N 17 dxz Ryd( 3d) 0.00106 2.14138 133 N 17 dyz Ryd( 3d) 0.00106 2.14138 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71280 135 N 17 dz2 Ryd( 3d) 0.00070 1.71280 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48340 1.99947 4.46944 0.01450 6.48340 H 2 0.26906 0.00000 0.72994 0.00100 0.73094 H 3 0.26906 0.00000 0.72994 0.00100 0.73094 H 4 0.26906 0.00000 0.72994 0.00100 0.73094 C 5 -0.48340 1.99947 4.46944 0.01450 6.48340 H 6 0.26906 0.00000 0.72994 0.00100 0.73094 H 7 0.26906 0.00000 0.72994 0.00100 0.73094 H 8 0.26906 0.00000 0.72994 0.00100 0.73094 C 9 -0.48340 1.99947 4.46944 0.01450 6.48340 H 10 0.26906 0.00000 0.72994 0.00100 0.73094 H 11 0.26906 0.00000 0.72994 0.00100 0.73094 H 12 0.26906 0.00000 0.72994 0.00100 0.73094 C 13 -0.48340 1.99947 4.46944 0.01450 6.48340 H 14 0.26906 0.00000 0.72994 0.00100 0.73094 H 15 0.26906 0.00000 0.72994 0.00100 0.73094 H 16 0.26906 0.00000 0.72994 0.00100 0.73094 N 17 -0.29509 1.99950 5.28968 0.00591 7.29509 ======================================================================= * Total * 1.00000 9.99736 31.92671 0.07593 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92671 ( 99.7710% of 32) Natural Minimal Basis 41.92407 ( 99.8192% of 42) Natural Rydberg Basis 0.07593 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82960 0.17040 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83225 ( 99.476% of 32) ================== ============================ Total Lewis 41.82960 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12717 ( 0.303% of 42) Rydberg non-Lewis 0.04323 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17040 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 12. (1.98452) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 16. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1956 -0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1956 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.68( 93.78%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 0.0293 -0.0203 33. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0203 0.0293 0.0293 37. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 -0.0203 0.0293 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1956 0.0030 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1956 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.68( 93.78%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 0.0203 0.0293 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 -0.0293 -0.0203 59. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0203 -0.0293 0.0293 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1956 0.0030 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1956 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.68( 93.78%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0203 -0.0293 -0.0293 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 0.0203 -0.0293 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 -0.0293 0.0203 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1956 -0.0030 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1956 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.68( 93.78%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0203 0.0293 -0.0293 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 -0.0203 -0.0293 103. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 0.0293 0.0203 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 112. (0.00062) RY*( 3) N 17 s(100.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.72%)d16.49( 94.28%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9710 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.72%)d16.49( 94.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2383 0.9710 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.72%)d16.49( 94.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2383 0.0000 0.0000 0.0000 0.9710 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.32%)d 0.06( 5.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9712 0.2382 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.32%)d 0.06( 5.68%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9712 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2382 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.32%)d 0.06( 5.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9712 0.0000 0.0000 0.0000 0.2382 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 121. (0.00459) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 122. (0.00459) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 123. (0.01804) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 124. (0.00459) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00459) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.01804) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 128. (0.00459) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 129. (0.00459) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 130. (0.00459) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 131. (0.01804) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 132. (0.00459) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 133. (0.00459) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 134. (0.00459) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 135. (0.01804) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.98 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.94 1.60 0.035 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.98 1.60 0.035 8. BD ( 1) C 5 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.98 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.94 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.94 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.98 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.040 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71142 127(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71142 131(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71142 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90689 45(v),125(v),128(v),133(v) 66(v),88(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71142 131(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71142 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71142 135(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90689 23(v),120(v),129(v),132(v) 88(v),66(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71142 123(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71142 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71142 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90689 89(v),121(v),124(v),134(v) 22(v),44(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71142 127(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71142 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71142 131(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90689 67(v),122(v),126(v),130(v) 44(v),22(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29151 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29151 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29151 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29151 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47987 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69105 23. RY*( 2) C 1 0.00304 0.69105 24. RY*( 3) C 1 0.00145 0.91453 25. RY*( 4) C 1 0.00027 0.83224 26. RY*( 5) C 1 0.00001 2.16128 27. RY*( 6) C 1 0.00001 2.16118 28. RY*( 7) C 1 0.00001 2.15990 29. RY*( 8) C 1 0.00001 1.83155 30. RY*( 9) C 1 0.00001 1.83153 31. RY*( 10) C 1 0.00000 3.88480 32. RY*( 1) H 2 0.00050 0.46985 33. RY*( 2) H 2 0.00006 2.17030 34. RY*( 3) H 2 0.00005 2.15984 35. RY*( 4) H 2 0.00000 2.77209 36. RY*( 1) H 3 0.00050 0.46985 37. RY*( 2) H 3 0.00006 2.17030 38. RY*( 3) H 3 0.00005 2.15984 39. RY*( 4) H 3 0.00000 2.77209 40. RY*( 1) H 4 0.00050 0.46985 41. RY*( 2) H 4 0.00006 2.17030 42. RY*( 3) H 4 0.00005 2.15984 43. RY*( 4) H 4 0.00000 2.77209 44. RY*( 1) C 5 0.00304 0.69105 45. RY*( 2) C 5 0.00304 0.69105 46. RY*( 3) C 5 0.00145 0.91453 47. RY*( 4) C 5 0.00027 0.83224 48. RY*( 5) C 5 0.00001 2.16128 49. RY*( 6) C 5 0.00001 2.16118 50. RY*( 7) C 5 0.00001 2.15990 51. RY*( 8) C 5 0.00001 1.83155 52. RY*( 9) C 5 0.00001 1.83153 53. RY*( 10) C 5 0.00000 3.88480 54. RY*( 1) H 6 0.00050 0.46985 55. RY*( 2) H 6 0.00006 2.17030 56. RY*( 3) H 6 0.00005 2.15984 57. RY*( 4) H 6 0.00000 2.77209 58. RY*( 1) H 7 0.00050 0.46985 59. RY*( 2) H 7 0.00006 2.17030 60. RY*( 3) H 7 0.00005 2.15984 61. RY*( 4) H 7 0.00000 2.77209 62. RY*( 1) H 8 0.00050 0.46985 63. RY*( 2) H 8 0.00006 2.17030 64. RY*( 3) H 8 0.00005 2.15984 65. RY*( 4) H 8 0.00000 2.77209 66. RY*( 1) C 9 0.00304 0.69105 67. RY*( 2) C 9 0.00304 0.69105 68. RY*( 3) C 9 0.00145 0.91453 69. RY*( 4) C 9 0.00027 0.83224 70. RY*( 5) C 9 0.00001 2.16128 71. RY*( 6) C 9 0.00001 2.16118 72. RY*( 7) C 9 0.00001 2.15990 73. RY*( 8) C 9 0.00001 1.83155 74. RY*( 9) C 9 0.00001 1.83153 75. RY*( 10) C 9 0.00000 3.88480 76. RY*( 1) H 10 0.00050 0.46985 77. RY*( 2) H 10 0.00006 2.17030 78. RY*( 3) H 10 0.00005 2.15984 79. RY*( 4) H 10 0.00000 2.77209 80. RY*( 1) H 11 0.00050 0.46985 81. RY*( 2) H 11 0.00006 2.17030 82. RY*( 3) H 11 0.00005 2.15984 83. RY*( 4) H 11 0.00000 2.77209 84. RY*( 1) H 12 0.00050 0.46985 85. RY*( 2) H 12 0.00006 2.17030 86. RY*( 3) H 12 0.00005 2.15984 87. RY*( 4) H 12 0.00000 2.77209 88. RY*( 1) C 13 0.00304 0.69105 89. RY*( 2) C 13 0.00304 0.69105 90. RY*( 3) C 13 0.00145 0.91453 91. RY*( 4) C 13 0.00027 0.83224 92. RY*( 5) C 13 0.00001 2.16128 93. RY*( 6) C 13 0.00001 2.16118 94. RY*( 7) C 13 0.00001 2.15990 95. RY*( 8) C 13 0.00001 1.83155 96. RY*( 9) C 13 0.00001 1.83153 97. RY*( 10) C 13 0.00000 3.88480 98. RY*( 1) H 14 0.00050 0.46985 99. RY*( 2) H 14 0.00006 2.17030 100. RY*( 3) H 14 0.00005 2.15984 101. RY*( 4) H 14 0.00000 2.77209 102. RY*( 1) H 15 0.00050 0.46985 103. RY*( 2) H 15 0.00006 2.17030 104. RY*( 3) H 15 0.00005 2.15984 105. RY*( 4) H 15 0.00000 2.77209 106. RY*( 1) H 16 0.00050 0.46985 107. RY*( 2) H 16 0.00006 2.17030 108. RY*( 3) H 16 0.00005 2.15984 109. RY*( 4) H 16 0.00000 2.77209 110. RY*( 1) N 17 0.00070 1.71280 111. RY*( 2) N 17 0.00070 1.71280 112. RY*( 3) N 17 0.00062 1.57249 113. RY*( 4) N 17 0.00058 2.12465 114. RY*( 5) N 17 0.00058 2.12465 115. RY*( 6) N 17 0.00058 2.12465 116. RY*( 7) N 17 0.00022 0.78965 117. RY*( 8) N 17 0.00022 0.78965 118. RY*( 9) N 17 0.00022 0.78965 119. RY*( 10) N 17 0.00000 3.84423 120. BD*( 1) C 1 - H 2 0.00459 0.27782 121. BD*( 1) C 1 - H 3 0.00459 0.27782 122. BD*( 1) C 1 - H 4 0.00459 0.27782 123. BD*( 1) C 1 - N 17 0.01804 0.06157 124. BD*( 1) C 5 - H 6 0.00459 0.27782 125. BD*( 1) C 5 - H 7 0.00459 0.27782 126. BD*( 1) C 5 - H 8 0.00459 0.27782 127. BD*( 1) C 5 - N 17 0.01804 0.06157 128. BD*( 1) C 9 - H 10 0.00459 0.27782 129. BD*( 1) C 9 - H 11 0.00459 0.27782 130. BD*( 1) C 9 - H 12 0.00459 0.27782 131. BD*( 1) C 9 - N 17 0.01804 0.06157 132. BD*( 1) C 13 - H 14 0.00459 0.27782 133. BD*( 1) C 13 - H 15 0.00459 0.27782 134. BD*( 1) C 13 - H 16 0.00459 0.27782 135. BD*( 1) C 13 - N 17 0.01804 0.06157 ------------------------------- Total Lewis 41.82960 ( 99.5943%) Valence non-Lewis 0.12717 ( 0.3028%) Rydberg non-Lewis 0.04323 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-288|SP|RB3LYP|6-31G(d,p)|C4H12N1(1+)|LY2412 |15-Nov-2014|0||# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity i ntegral=grid=ultrafine scf=conver=9||N(CH3)4 population||1,1|C,0,0.871 46124,0.87146124,0.87146124|H,0,1.49629398,1.49629398,0.23300273|H,0,0 .23300273,1.49629398,1.49629398|H,0,1.49629398,0.23300273,1.49629398|C ,0,-0.87146124,-0.87146124,0.87146124|H,0,-1.49629398,-0.23300273,1.49 629398|H,0,-1.49629398,-1.49629398,0.23300273|H,0,-0.23300273,-1.49629 398,1.49629398|C,0,0.87146124,-0.87146124,-0.87146124|H,0,0.23300273,- 1.49629398,-1.49629398|H,0,1.49629398,-0.23300273,-1.49629398|H,0,1.49 629398,-1.49629398,-0.23300273|C,0,-0.87146124,0.87146124,-0.87146124| H,0,-0.23300273,1.49629398,-1.49629398|H,0,-1.49629398,0.23300273,-1.4 9629398|H,0,-1.49629398,1.49629398,-0.23300273|N,0,0.,0.,0.||Version=E M64W-G09RevD.01|State=1-A1|HF=-214.1812842|RMSD=7.761e-010|Dipole=0.,0 .,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(N1),4C3(C1),6SGD(H2)]||@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 15 19:45:57 2014.