Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5080. 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 19-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Ionic liquids\N\MOs\KK_N_MOs.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int=ultrafine 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=-5/1,2,3; 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; -------------- KK_N(CH3)4_MOs -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87147 0.87147 0.87147 H 1.4963 1.4963 0.23301 H 0.23301 1.4963 1.4963 H 1.4963 0.23301 1.4963 C -0.87147 -0.87147 0.87147 C 0.87147 -0.87147 -0.87147 H -1.4963 -1.4963 0.23301 H -0.23301 -1.4963 1.4963 H -1.4963 -0.23301 1.4963 H 1.4963 -1.4963 -0.23301 H 0.23301 -1.4963 -1.4963 H 1.4963 -0.23301 -1.4963 C -0.87147 0.87147 -0.87147 H -1.4963 0.23301 -1.4963 H -1.4963 1.4963 -0.23301 H -0.23301 1.4963 -1.4963 N 0. 0. 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871471 0.871471 0.871471 2 1 0 1.496301 1.496301 0.233011 3 1 0 0.233011 1.496301 1.496301 4 1 0 1.496301 0.233011 1.496301 5 6 0 -0.871471 -0.871471 0.871471 6 6 0 0.871471 -0.871471 -0.871471 7 1 0 -1.496301 -1.496301 0.233011 8 1 0 -0.233011 -1.496301 1.496301 9 1 0 -1.496301 -0.233011 1.496301 10 1 0 1.496301 -1.496301 -0.233011 11 1 0 0.233011 -1.496301 -1.496301 12 1 0 1.496301 -0.233011 -1.496301 13 6 0 -0.871471 0.871471 -0.871471 14 1 0 -1.496301 0.233011 -1.496301 15 1 0 -1.496301 1.496301 -0.233011 16 1 0 -0.233011 1.496301 -1.496301 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090163 1.786562 0.000000 4 H 1.090163 1.786562 1.786562 0.000000 5 C 2.464892 3.408859 2.686380 2.686380 0.000000 6 C 2.464892 2.686380 3.408859 2.686380 2.464892 7 H 3.408859 4.232179 3.679958 3.679958 1.090163 8 H 2.686380 3.679958 3.028670 2.445617 1.090163 9 H 2.686380 3.679958 2.445617 3.028670 1.090163 10 H 2.686380 3.028670 3.679958 2.445617 2.686380 11 H 3.408859 3.679958 4.232179 3.679958 2.686380 12 H 2.686380 2.445617 3.679958 3.028670 3.408859 13 C 2.464892 2.686380 2.686380 3.408859 2.464892 14 H 3.408859 3.679958 3.679958 4.232179 2.686380 15 H 2.686380 3.028670 2.445617 3.679958 2.686380 16 H 2.686380 2.445617 3.028670 3.679958 3.408859 17 N 1.509432 2.128880 2.128880 2.128880 1.509432 6 7 8 9 10 6 C 0.000000 7 H 2.686380 0.000000 8 H 2.686380 1.786562 0.000000 9 H 3.408859 1.786562 1.786562 0.000000 10 H 1.090163 3.028670 2.445617 3.679958 0.000000 11 H 1.090163 2.445617 3.028670 3.679958 1.786562 12 H 1.090163 3.679958 3.679958 4.232179 1.786562 13 C 2.464892 2.686380 3.408859 2.686380 3.408859 14 H 2.686380 2.445617 3.679958 3.028670 3.679958 15 H 3.408859 3.028670 3.679958 2.445617 4.232179 16 H 2.686380 3.679958 4.232179 3.679958 3.679958 17 N 1.509432 2.128880 2.128880 2.128880 2.128880 11 12 13 14 15 11 H 0.000000 12 H 1.786562 0.000000 13 C 2.686380 2.686380 0.000000 14 H 2.445617 3.028670 1.090163 0.000000 15 H 3.679958 3.679958 1.090163 1.786562 0.000000 16 H 3.028670 2.445617 1.090163 1.786562 1.786562 17 N 2.128880 2.128880 1.509432 2.128880 2.128880 16 17 16 H 0.000000 17 N 2.128880 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 0.871471 0.871471 0.871471 2 1 0 1.496301 1.496301 0.233011 3 1 0 0.233011 1.496301 1.496301 4 1 0 1.496301 0.233011 1.496301 5 6 0 -0.871471 -0.871471 0.871471 6 6 0 0.871471 -0.871471 -0.871471 7 1 0 -1.496301 -1.496301 0.233011 8 1 0 -0.233011 -1.496301 1.496301 9 1 0 -1.496301 -0.233011 1.496301 10 1 0 1.496301 -1.496301 -0.233011 11 1 0 0.233011 -1.496301 -1.496301 12 1 0 1.496301 -0.233011 -1.496301 13 6 0 -0.871471 0.871471 -0.871471 14 1 0 -1.496301 0.233011 -1.496301 15 1 0 -1.496301 1.496301 -0.233011 16 1 0 -0.233011 1.496301 -1.496301 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174809 4.6174809 4.6174809 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 213.0909948879 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) = -214.181284210 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 -- -1.19645 -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 -0.06862 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00427 -0.00427 -0.00427 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37131 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 0.67966 Alpha virt. eigenvalues -- 0.73001 0.73116 0.73116 0.73116 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03589 Alpha virt. eigenvalues -- 1.03589 1.27498 1.27498 1.27498 1.30286 Alpha virt. eigenvalues -- 1.30286 1.30286 1.58818 1.61881 1.61881 Alpha virt. eigenvalues -- 1.61881 1.63907 1.63907 1.69279 1.69279 Alpha virt. eigenvalues -- 1.69279 1.82224 1.82224 1.82224 1.83658 Alpha virt. eigenvalues -- 1.86855 1.86855 1.86855 1.90599 1.91317 Alpha virt. eigenvalues -- 1.91317 1.91317 1.92360 1.92360 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 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 2.71267 2.71267 2.75275 Alpha virt. eigenvalues -- 2.75275 2.75275 2.95986 3.03763 3.03763 Alpha virt. eigenvalues -- 3.03763 3.20522 3.20522 3.20522 3.23328 Alpha virt. eigenvalues -- 3.23328 3.23328 3.32448 3.32448 3.96322 Alpha virt. eigenvalues -- 4.31130 4.33174 4.33174 4.33174 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 -0.00021 -0.00037 -0.00021 -0.00021 5 2PZ -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00002 0.00002 0.00160 -0.00018 8 3PY 0.00004 0.00002 0.00160 0.00002 -0.00018 9 3PZ 0.00004 0.00160 0.00002 0.00002 -0.00018 10 4XX 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 11 4YY 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 13 4XY 0.00010 0.00003 -0.00008 -0.00008 0.00001 14 4XZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 15 4YZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 16 2 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 17 2S -0.00004 0.00196 0.00096 0.00096 0.00108 18 3PX 0.00004 0.00002 0.00009 -0.00002 0.00004 19 3PY 0.00004 0.00002 -0.00002 0.00009 0.00004 20 3PZ 0.00002 -0.00011 -0.00008 -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 0.00009 -0.00002 0.00002 0.00004 25 3PZ 0.00004 -0.00002 0.00009 0.00002 0.00004 26 4 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 27 2S -0.00004 0.00096 0.00196 0.00096 0.00108 28 3PX 0.00004 0.00009 0.00002 -0.00002 0.00004 29 3PY 0.00002 -0.00008 -0.00011 -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 0.00021 -0.00037 -0.00021 0.00021 35 2PZ -0.00016 -0.00037 0.00021 0.00021 -0.00021 36 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 37 3PX -0.00004 -0.00002 0.00002 0.00160 0.00018 38 3PY -0.00004 -0.00002 0.00160 0.00002 0.00018 39 3PZ 0.00004 0.00160 -0.00002 -0.00002 -0.00018 40 4XX 0.00010 -0.00436 0.00436 0.00445 -0.00457 41 4YY 0.00010 -0.00436 0.00445 0.00436 -0.00457 42 4ZZ 0.00010 -0.00445 0.00436 0.00436 -0.00457 43 4XY 0.00010 0.00003 0.00008 0.00008 0.00001 44 4XZ -0.00010 0.00008 0.00003 -0.00008 -0.00001 45 4YZ -0.00010 0.00008 -0.00008 0.00003 -0.00001 46 6 C 1S 0.00000 -0.49653 -0.49653 0.49653 0.49637 47 2S -0.00003 -0.02514 -0.02514 0.02514 0.02434 48 2PX -0.00016 0.00021 0.00021 -0.00037 -0.00021 49 2PY 0.00016 -0.00021 -0.00037 0.00021 0.00021 50 2PZ 0.00016 -0.00037 -0.00021 0.00021 0.00021 51 3S -0.00017 0.00866 0.00866 -0.00866 -0.00552 52 3PX 0.00004 -0.00002 -0.00002 0.00160 -0.00018 53 3PY -0.00004 0.00002 0.00160 -0.00002 0.00018 54 3PZ -0.00004 0.00160 0.00002 -0.00002 0.00018 55 4XX 0.00010 0.00436 0.00436 -0.00445 -0.00457 56 4YY 0.00010 0.00436 0.00445 -0.00436 -0.00457 57 4ZZ 0.00010 0.00445 0.00436 -0.00436 -0.00457 58 4XY -0.00010 0.00003 -0.00008 0.00008 -0.00001 59 4XZ -0.00010 -0.00008 0.00003 0.00008 -0.00001 60 4YZ 0.00010 0.00008 0.00008 0.00003 0.00001 61 7 H 1S -0.00002 0.00014 0.00006 0.00006 -0.00015 62 2S -0.00004 0.00196 -0.00096 -0.00096 0.00108 63 3PX -0.00004 -0.00002 0.00009 -0.00002 -0.00004 64 3PY -0.00004 -0.00002 -0.00002 0.00009 -0.00004 65 3PZ 0.00002 -0.00011 0.00008 0.00008 -0.00003 66 8 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 67 2S -0.00004 0.00096 -0.00096 -0.00196 0.00108 68 3PX -0.00002 0.00008 -0.00008 -0.00011 0.00003 69 3PY -0.00004 -0.00009 -0.00002 0.00002 -0.00004 70 3PZ 0.00004 -0.00002 -0.00009 -0.00002 0.00004 71 9 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 72 2S -0.00004 0.00096 -0.00196 -0.00096 0.00108 73 3PX -0.00004 -0.00009 0.00002 -0.00002 -0.00004 74 3PY -0.00002 0.00008 -0.00011 -0.00008 0.00003 75 3PZ 0.00004 -0.00002 -0.00002 -0.00009 0.00004 76 10 H 1S -0.00002 -0.00014 0.00006 -0.00006 -0.00015 77 2S -0.00004 -0.00196 -0.00096 0.00096 0.00108 78 3PX 0.00004 -0.00002 -0.00009 -0.00002 0.00004 79 3PY -0.00004 0.00002 -0.00002 -0.00009 -0.00004 80 3PZ -0.00002 -0.00011 -0.00008 0.00008 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0.23942 -0.13843 61 7 H 1S 0.06201 0.02089 -0.03165 -0.01537 -0.01537 62 2S -0.10723 -0.08893 0.14874 -0.09127 -0.09127 63 3PX 0.22218 0.11394 -0.09138 0.15121 -0.06845 64 3PY -0.08748 0.11394 -0.09138 -0.06845 0.15121 65 3PZ -0.08936 -0.26789 0.20712 -0.22011 -0.22011 66 8 H 1S 0.10593 0.02089 0.01537 -0.01537 0.03165 67 2S 0.30668 -0.08893 0.09127 -0.09127 -0.14874 68 3PX 0.23127 0.26789 -0.22011 0.22011 0.20712 69 3PY 0.17855 0.11394 -0.15121 -0.06845 0.09138 70 3PZ -0.17855 -0.11394 -0.06845 -0.15121 -0.09138 71 9 H 1S 0.06201 0.02089 0.01537 0.03165 -0.01537 72 2S -0.10723 -0.08893 0.09127 -0.14874 -0.09127 73 3PX 0.22218 0.11394 -0.15121 0.09138 -0.06845 74 3PY 0.08936 0.26789 -0.22011 0.20712 0.22011 75 3PZ 0.08748 -0.11394 -0.06845 -0.09138 -0.15121 76 10 H 1S -0.06201 0.02089 0.03165 -0.01537 0.01537 77 2S 0.10723 -0.08893 -0.14874 -0.09127 0.09127 78 3PX 0.22218 -0.11394 -0.09138 -0.15121 -0.06845 79 3PY 0.08748 0.11394 0.09138 -0.06845 -0.15121 80 3PZ -0.08936 0.26789 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0.00000 11 4YY -0.03520 -0.12604 0.02445 0.00000 -0.02445 12 4ZZ -0.03520 -0.03520 0.00000 0.02445 0.02445 13 4XY -0.25896 -0.25896 0.00000 0.40205 0.40205 14 4XZ -0.25896 -0.11966 0.40205 0.00000 -0.40205 15 4YZ -0.11966 -0.25896 -0.40205 -0.40205 0.00000 16 2 H 1S -0.12648 -0.12648 0.00000 -0.35491 -0.35491 17 2S -0.18775 -0.18775 0.00000 -0.34220 -0.34220 18 3PX 0.19962 0.14870 -0.01811 0.28616 0.29864 19 3PY 0.14870 0.19962 0.01811 0.29864 0.28616 20 3PZ -0.14964 -0.14964 0.00000 -0.29135 -0.29135 21 3 H 1S -0.21865 -0.12648 0.35491 0.35491 0.00000 22 2S -0.30821 -0.18775 0.34220 0.34220 0.00000 23 3PX -0.31483 -0.14964 0.29135 0.29135 0.00000 24 3PY 0.26911 0.19962 -0.28616 -0.29864 -0.01811 25 3PZ 0.26911 0.14870 -0.29864 -0.28616 0.01811 26 4 H 1S -0.12648 -0.21865 -0.35491 0.00000 0.35491 27 2S -0.18775 -0.30821 -0.34220 0.00000 0.34220 28 3PX 0.19962 0.26911 0.28616 -0.01811 -0.29864 29 3PY -0.14964 -0.31483 -0.29135 0.00000 0.29135 30 3PZ 0.14870 0.26911 0.29864 0.01811 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0.00000 -0.35491 72 2S 0.18775 0.30821 -0.34220 0.00000 -0.34220 73 3PX 0.19962 0.26911 -0.28616 -0.01811 -0.29864 74 3PY -0.14964 -0.31483 0.29135 0.00000 0.29135 75 3PZ -0.14870 -0.26911 0.29864 -0.01811 0.28616 76 10 H 1S -0.12648 0.12648 0.00000 0.35491 -0.35491 77 2S -0.18775 0.18775 0.00000 0.34220 -0.34220 78 3PX 0.19962 -0.14870 0.01811 -0.28616 0.29864 79 3PY -0.14870 0.19962 0.01811 0.29864 -0.28616 80 3PZ 0.14964 -0.14964 0.00000 -0.29135 0.29135 81 11 H 1S -0.21865 0.12648 -0.35491 -0.35491 0.00000 82 2S -0.30821 0.18775 -0.34220 -0.34220 0.00000 83 3PX -0.31483 0.14964 -0.29135 -0.29135 0.00000 84 3PY -0.26911 0.19962 -0.28616 -0.29864 0.01811 85 3PZ -0.26911 0.14870 -0.29864 -0.28616 -0.01811 86 12 H 1S -0.12648 0.21865 0.35491 0.00000 0.35491 87 2S -0.18775 0.30821 0.34220 0.00000 0.34220 88 3PX 0.19962 -0.26911 -0.28616 0.01811 -0.29864 89 3PY 0.14964 -0.31483 -0.29135 0.00000 -0.29135 90 3PZ -0.14870 0.26911 0.29864 0.01811 0.28616 91 13 C 1S 0.05673 -0.05673 0.00000 0.00000 0.00000 92 2S -0.44398 0.44398 0.00000 0.00000 0.00000 93 2PX 0.03550 -0.18706 0.31288 -0.31288 0.00000 94 2PY -0.18706 0.03550 0.31288 0.00000 -0.31288 95 2PZ 0.18706 -0.18706 0.00000 0.31288 -0.31288 96 3S -0.38477 0.38477 0.00000 0.00000 0.00000 97 3PX 0.13525 -0.18541 0.36036 -0.36036 0.00000 98 3PY -0.18541 0.13525 0.36036 0.00000 -0.36036 99 3PZ 0.18541 -0.18541 0.00000 0.36036 -0.36036 100 4XX 0.12604 -0.03520 0.02445 -0.02445 0.00000 101 4YY 0.03520 -0.12604 -0.02445 0.00000 0.02445 102 4ZZ 0.03520 -0.03520 0.00000 0.02445 -0.02445 103 4XY -0.25896 0.25896 0.00000 -0.40205 0.40205 104 4XZ 0.25896 -0.11966 -0.40205 0.00000 0.40205 105 4YZ -0.11966 0.25896 -0.40205 0.40205 0.00000 106 14 H 1S 0.12648 -0.21865 0.35491 0.00000 -0.35491 107 2S 0.18775 -0.30821 0.34220 0.00000 -0.34220 108 3PX 0.19962 -0.26911 0.28616 0.01811 -0.29864 109 3PY 0.14964 -0.31483 0.29135 0.00000 -0.29135 110 3PZ 0.14870 -0.26911 0.29864 -0.01811 -0.28616 111 15 H 1S 0.12648 -0.12648 0.00000 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0.00056 102 4ZZ 0.00007 0.00056 103 4XY 0.00000 0.00000 0.00150 104 4XZ 0.00000 0.00000 0.00000 0.00150 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 106 14 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 107 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 108 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 109 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 110 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 111 15 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 112 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 113 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 114 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 115 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 116 16 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 117 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 118 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 119 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 120 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 121 17 N 1S 0.00000 0.00000 -0.00004 -0.00004 -0.00004 122 2S 0.00014 0.00014 0.00087 0.00087 0.00087 123 2PX 0.00026 0.00026 0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00062 0.00062 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 107 108 109 110 106 14 H 1S 0.21394 107 2S 0.09195 0.10133 108 3PX 0.00000 0.00000 0.00026 109 3PY 0.00000 0.00000 0.00000 0.00021 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 111 15 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 112 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 115 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 117 2S -0.00527 -0.01262 0.00009 0.00008 0.00000 118 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -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 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 0.00026 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 116 16 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 117 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 118 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21394 117 2S 0.09195 0.10133 118 3PX 0.00000 0.00000 0.00021 119 3PY 0.00000 0.00000 0.00000 0.00026 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 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 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 0.64209 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 C 1S 1.99207 47 2S 0.69482 48 2PX 0.69696 49 2PY 0.69696 50 2PZ 0.69696 51 3S 0.60778 52 3PX 0.27015 53 3PY 0.27015 54 3PZ 0.27015 55 4XX -0.01202 56 4YY -0.01202 57 4ZZ -0.01202 58 4XY 0.01189 59 4XZ 0.01189 60 4YZ 0.01189 61 7 H 1S 0.52577 62 2S 0.28074 63 3PX 0.00421 64 3PY 0.00421 65 3PZ 0.00345 66 8 H 1S 0.52577 67 2S 0.28074 68 3PX 0.00345 69 3PY 0.00421 70 3PZ 0.00421 71 9 H 1S 0.52577 72 2S 0.28074 73 3PX 0.00421 74 3PY 0.00345 75 3PZ 0.00421 76 10 H 1S 0.52577 77 2S 0.28074 78 3PX 0.00421 79 3PY 0.00421 80 3PZ 0.00345 81 11 H 1S 0.52577 82 2S 0.28074 83 3PX 0.00345 84 3PY 0.00421 85 3PZ 0.00421 86 12 H 1S 0.52577 87 2S 0.28074 88 3PX 0.00421 89 3PY 0.00345 90 3PZ 0.00421 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 0.00421 109 3PY 0.00345 110 3PZ 0.00421 111 15 H 1S 0.52577 112 2S 0.28074 113 3PX 0.00421 114 3PY 0.00421 115 3PZ 0.00345 116 16 H 1S 0.52577 117 2S 0.28074 118 3PX 0.00345 119 3PY 0.00421 120 3PZ 0.00421 121 17 N 1S 1.99176 122 2S 0.77960 123 2PX 0.82470 124 2PY 0.82470 125 2PZ 0.82470 126 3S 0.88674 127 3PX 0.41429 128 3PY 0.41429 129 3PZ 0.41429 130 4XX -0.00508 131 4YY -0.00508 132 4ZZ -0.00508 133 4XY 0.01243 134 4XZ 0.01243 135 4YZ 0.01243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928664 0.390123 0.390123 0.390123 -0.045921 -0.045921 2 H 0.390123 0.499900 -0.023034 -0.023034 0.003863 -0.002990 3 H 0.390123 -0.023034 0.499900 -0.023034 -0.002990 0.003863 4 H 0.390123 -0.023034 -0.023034 0.499900 -0.002990 -0.002990 5 C -0.045921 0.003863 -0.002990 -0.002990 4.928664 -0.045921 6 C -0.045921 -0.002990 0.003863 -0.002990 -0.045921 4.928664 7 H 0.003863 -0.000192 0.000010 0.000010 0.390123 -0.002990 8 H -0.002990 0.000010 -0.000389 0.003157 0.390123 -0.002990 9 H -0.002990 0.000010 0.003157 -0.000389 0.390123 0.003863 10 H -0.002990 -0.000389 0.000010 0.003157 -0.002990 0.390123 11 H 0.003863 0.000010 -0.000192 0.000010 -0.002990 0.390123 12 H -0.002990 0.003157 0.000010 -0.000389 0.003863 0.390123 13 C -0.045921 -0.002990 -0.002990 0.003863 -0.045921 -0.045921 14 H 0.003863 0.000010 0.000010 -0.000192 -0.002990 -0.002990 15 H -0.002990 -0.000389 0.003157 0.000010 -0.002990 0.003863 16 H -0.002990 0.003157 -0.000389 0.000010 0.003863 -0.002990 17 N 0.240668 -0.028843 -0.028843 -0.028843 0.240668 0.240668 7 8 9 10 11 12 1 C 0.003863 -0.002990 -0.002990 -0.002990 0.003863 -0.002990 2 H -0.000192 0.000010 0.000010 -0.000389 0.000010 0.003157 3 H 0.000010 -0.000389 0.003157 0.000010 -0.000192 0.000010 4 H 0.000010 0.003157 -0.000389 0.003157 0.000010 -0.000389 5 C 0.390123 0.390123 0.390123 -0.002990 -0.002990 0.003863 6 C -0.002990 -0.002990 0.003863 0.390123 0.390123 0.390123 7 H 0.499900 -0.023034 -0.023034 -0.000389 0.003157 0.000010 8 H -0.023034 0.499900 -0.023034 0.003157 -0.000389 0.000010 9 H -0.023034 -0.023034 0.499900 0.000010 0.000010 -0.000192 10 H -0.000389 0.003157 0.000010 0.499900 -0.023034 -0.023034 11 H 0.003157 -0.000389 0.000010 -0.023034 0.499900 -0.023034 12 H 0.000010 0.000010 -0.000192 -0.023034 -0.023034 0.499900 13 C -0.002990 0.003863 -0.002990 0.003863 -0.002990 -0.002990 14 H 0.003157 0.000010 -0.000389 0.000010 0.003157 -0.000389 15 H -0.000389 0.000010 0.003157 -0.000192 0.000010 0.000010 16 H 0.000010 -0.000192 0.000010 0.000010 -0.000389 0.003157 17 N -0.028843 -0.028843 -0.028843 -0.028843 -0.028843 -0.028843 13 14 15 16 17 1 C -0.045921 0.003863 -0.002990 -0.002990 0.240668 2 H -0.002990 0.000010 -0.000389 0.003157 -0.028843 3 H -0.002990 0.000010 0.003157 -0.000389 -0.028843 4 H 0.003863 -0.000192 0.000010 0.000010 -0.028843 5 C -0.045921 -0.002990 -0.002990 0.003863 0.240668 6 C -0.045921 -0.002990 0.003863 -0.002990 0.240668 7 H -0.002990 0.003157 -0.000389 0.000010 -0.028843 8 H 0.003863 0.000010 0.000010 -0.000192 -0.028843 9 H -0.002990 -0.000389 0.003157 0.000010 -0.028843 10 H 0.003863 0.000010 -0.000192 0.000010 -0.028843 11 H -0.002990 0.003157 0.000010 -0.000389 -0.028843 12 H -0.002990 -0.000389 0.000010 0.003157 -0.028843 13 C 4.928664 0.390123 0.390123 0.390123 0.240668 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 0.240668 -0.028843 -0.028843 -0.028843 6.780577 Mulliken charges: 1 1 C -0.195585 2 H 0.181623 3 H 0.181623 4 H 0.181623 5 C -0.195585 6 C -0.195585 7 H 0.181623 8 H 0.181623 9 H 0.181623 10 H 0.181623 11 H 0.181623 12 H 0.181623 13 C -0.195585 14 H 0.181623 15 H 0.181623 16 H 0.181623 17 N -0.397136 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349284 5 C 0.349284 6 C 0.349284 13 C 0.349284 17 N -0.397136 Electronic spatial extent (au): = 447.1147 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= -25.8381 YY= -25.8381 ZZ= -25.8381 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= 0.9842 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0916 YYYY= -181.0916 ZZZZ= -181.0916 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9838 XXZZ= -53.9838 YYZZ= -53.9838 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130909948879D+02 E-N=-9.116426085362D+02 KE= 2.120120929269D+02 Symmetry A KE= 8.621766192757D+01 Symmetry B1 KE= 4.193147699979D+01 Symmetry B2 KE= 4.193147699979D+01 Symmetry B3 KE= 4.193147699979D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648790 21.960532 2 (T2)--O -10.414346 15.884878 3 (T2)--O -10.414346 15.884878 4 (T2)--O -10.414346 15.884878 5 (A1)--O -10.414327 15.880947 6 (A1)--O -1.196451 1.779427 7 (T2)--O -0.925559 1.425099 8 (T2)--O -0.925559 1.425099 9 (T2)--O -0.925559 1.425099 10 (A1)--O -0.807452 1.477517 11 (T2)--O -0.698958 1.209783 12 (T2)--O -0.698958 1.209783 13 (T2)--O -0.698958 1.209783 14 (E)--O -0.622477 1.005204 15 (E)--O -0.622477 1.005204 16 (T1)--O -0.580352 1.123511 17 (T1)--O -0.580352 1.123511 18 (T1)--O -0.580352 1.123511 19 (T2)--O -0.579341 1.322469 20 (T2)--O -0.579341 1.322469 21 (T2)--O -0.579341 1.322469 22 (A1)--V -0.133031 1.097684 23 (A1)--V -0.068620 1.894072 24 (T2)--V -0.066629 1.237033 25 (T2)--V -0.066629 1.237033 26 (T2)--V -0.066629 1.237033 27 (T2)--V -0.026307 1.422858 28 (T2)--V -0.026307 1.422858 29 (T2)--V -0.026307 1.422858 30 (E)--V -0.011610 0.925578 31 (E)--V -0.011610 0.925578 32 (T2)--V -0.004265 1.250780 33 (T2)--V -0.004265 1.250780 34 (T2)--V -0.004265 1.250780 35 (T1)--V 0.038873 1.082418 36 (T1)--V 0.038873 1.082418 37 (T1)--V 0.038873 1.082418 38 (T2)--V 0.291653 1.860735 39 (T2)--V 0.291653 1.860735 40 (T2)--V 0.291653 1.860735 41 (E)--V 0.296790 1.612209 42 (E)--V 0.296790 1.612209 43 (A1)--V 0.371310 2.562023 44 (T2)--V 0.448410 1.799388 45 (T2)--V 0.448410 1.799388 46 (T2)--V 0.448410 1.799388 47 (T2)--V 0.548250 2.690312 48 (T2)--V 0.548250 2.690312 49 (T2)--V 0.548250 2.690312 50 (T1)--V 0.624780 2.184412 51 (T1)--V 0.624780 2.184412 52 (T1)--V 0.624780 2.184412 53 (T1)--V 0.678523 2.039114 54 (T1)--V 0.678523 2.039114 55 (T1)--V 0.678523 2.039114 56 (A1)--V 0.679664 2.465409 57 (A1)--V 0.730012 2.008338 58 (T2)--V 0.731164 2.542709 59 (T2)--V 0.731164 2.542709 60 (T2)--V 0.731164 2.542709 61 (E)--V 0.738262 2.409681 62 (E)--V 0.738262 2.409681 63 (T2)--V 0.779164 2.515000 64 (T2)--V 0.779164 2.515000 65 (T2)--V 0.779164 2.515000 66 (E)--V 1.035886 2.366827 67 (E)--V 1.035886 2.366827 68 (T2)--V 1.274981 2.475914 69 (T2)--V 1.274981 2.475914 70 (T2)--V 1.274981 2.475914 71 (T1)--V 1.302864 2.559955 72 (T1)--V 1.302864 2.559955 73 (T1)--V 1.302864 2.559955 74 (A1)--V 1.588182 3.270546 75 (T2)--V 1.618811 3.118508 76 (T2)--V 1.618811 3.118508 77 (T2)--V 1.618811 3.118508 78 (E)--V 1.639070 2.948529 79 (E)--V 1.639070 2.948529 80 (T2)--V 1.692789 3.372440 81 (T2)--V 1.692789 3.372440 82 (T2)--V 1.692789 3.372440 83 (T1)--V 1.822235 2.892496 84 (T1)--V 1.822235 2.892496 85 (T1)--V 1.822235 2.892496 86 (A2)--V 1.836579 2.834244 87 (T2)--V 1.868546 3.234779 88 (T2)--V 1.868546 3.234779 89 (T2)--V 1.868546 3.234779 90 (A1)--V 1.905994 3.698839 91 (T1)--V 1.913166 3.202430 92 (T1)--V 1.913166 3.202430 93 (T1)--V 1.913166 3.202430 94 (E)--V 1.923597 3.138772 95 (E)--V 1.923597 3.138772 96 (T2)--V 2.104978 3.465549 97 (T2)--V 2.104978 3.465549 98 (T2)--V 2.104978 3.465549 99 (T1)--V 2.218248 3.347410 100 (T1)--V 2.218248 3.347410 101 (T1)--V 2.218248 3.347410 102 (E)--V 2.407265 3.679701 103 (E)--V 2.407265 3.679701 104 (T2)--V 2.441405 3.627574 105 (T2)--V 2.441405 3.627574 106 (T2)--V 2.441405 3.627574 107 (A1)--V 2.472298 3.568605 108 (T2)--V 2.478357 3.769446 109 (T2)--V 2.478357 3.769446 110 (T2)--V 2.478357 3.769446 111 (T1)--V 2.664072 3.788440 112 (T1)--V 2.664072 3.788440 113 (T1)--V 2.664072 3.788440 114 (E)--V 2.712672 4.020623 115 (E)--V 2.712672 4.020623 116 (T2)--V 2.752747 4.201757 117 (T2)--V 2.752747 4.201757 118 (T2)--V 2.752747 4.201757 119 (A1)--V 2.959858 4.909486 120 (T2)--V 3.037634 4.951424 121 (T2)--V 3.037634 4.951424 122 (T2)--V 3.037634 4.951424 123 (T1)--V 3.205224 5.056649 124 (T1)--V 3.205224 5.056649 125 (T1)--V 3.205224 5.056649 126 (T2)--V 3.233277 5.099083 127 (T2)--V 3.233277 5.099083 128 (T2)--V 3.233277 5.099083 129 (E)--V 3.324480 5.147138 130 (E)--V 3.324480 5.147138 131 (A1)--V 3.963222 10.541113 132 (A1)--V 4.311304 10.095500 133 (T2)--V 4.331742 10.115407 134 (T2)--V 4.331742 10.115407 135 (T2)--V 4.331742 10.115407 Total kinetic energy from orbitals= 2.120120929269D+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: KK_N(CH3)4_MOs 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 4.13160 5 C 1 px Val( 2p) 1.11809 -0.28836 6 C 1 px Ryd( 3p) 0.00313 0.48241 7 C 1 py Val( 2p) 1.11809 -0.28836 8 C 1 py Ryd( 3p) 0.00313 0.48241 9 C 1 pz Val( 2p) 1.11809 -0.28836 10 C 1 pz Ryd( 3p) 0.00313 0.48241 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 1.85425 15 C 1 dz2 Ryd( 3d) 0.00017 1.85425 16 H 2 S Val( 1S) 0.72994 -0.09192 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 -0.09192 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 -0.09192 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 4.13160 35 C 5 px Val( 2p) 1.11809 -0.28836 36 C 5 px Ryd( 3p) 0.00313 0.48241 37 C 5 py Val( 2p) 1.11809 -0.28836 38 C 5 py Ryd( 3p) 0.00313 0.48241 39 C 5 pz Val( 2p) 1.11809 -0.28836 40 C 5 pz Ryd( 3p) 0.00313 0.48241 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 1.85425 45 C 5 dz2 Ryd( 3d) 0.00017 1.85425 46 C 6 S Cor( 1S) 1.99947 -10.29165 47 C 6 S Val( 2S) 1.11518 -0.47638 48 C 6 S Ryd( 3S) 0.00132 1.10846 49 C 6 S Ryd( 4S) 0.00001 4.13160 50 C 6 px Val( 2p) 1.11809 -0.28836 51 C 6 px Ryd( 3p) 0.00313 0.48241 52 C 6 py Val( 2p) 1.11809 -0.28836 53 C 6 py Ryd( 3p) 0.00313 0.48241 54 C 6 pz Val( 2p) 1.11809 -0.28836 55 C 6 pz Ryd( 3p) 0.00313 0.48241 56 C 6 dxy Ryd( 3d) 0.00114 2.26507 57 C 6 dxz Ryd( 3d) 0.00114 2.26507 58 C 6 dyz Ryd( 3d) 0.00114 2.26507 59 C 6 dx2y2 Ryd( 3d) 0.00017 1.85425 60 C 6 dz2 Ryd( 3d) 0.00017 1.85425 61 H 7 S Val( 1S) 0.72994 -0.09192 62 H 7 S Ryd( 2S) 0.00050 0.47457 63 H 7 px Ryd( 2p) 0.00019 2.37456 64 H 7 py Ryd( 2p) 0.00019 2.37456 65 H 7 pz Ryd( 2p) 0.00012 2.35341 66 H 8 S Val( 1S) 0.72994 -0.09192 67 H 8 S Ryd( 2S) 0.00050 0.47457 68 H 8 px Ryd( 2p) 0.00012 2.35341 69 H 8 py Ryd( 2p) 0.00019 2.37456 70 H 8 pz Ryd( 2p) 0.00019 2.37456 71 H 9 S Val( 1S) 0.72994 -0.09192 72 H 9 S Ryd( 2S) 0.00050 0.47457 73 H 9 px Ryd( 2p) 0.00019 2.37456 74 H 9 py Ryd( 2p) 0.00012 2.35341 75 H 9 pz Ryd( 2p) 0.00019 2.37456 76 H 10 S Val( 1S) 0.72994 -0.09192 77 H 10 S Ryd( 2S) 0.00050 0.47457 78 H 10 px Ryd( 2p) 0.00019 2.37456 79 H 10 py Ryd( 2p) 0.00019 2.37456 80 H 10 pz Ryd( 2p) 0.00012 2.35341 81 H 11 S Val( 1S) 0.72994 -0.09192 82 H 11 S Ryd( 2S) 0.00050 0.47457 83 H 11 px Ryd( 2p) 0.00012 2.35341 84 H 11 py Ryd( 2p) 0.00019 2.37456 85 H 11 pz Ryd( 2p) 0.00019 2.37456 86 H 12 S Val( 1S) 0.72994 -0.09192 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) 0.00012 2.35341 90 H 12 pz Ryd( 2p) 0.00019 2.37456 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 4.13160 95 C 13 px Val( 2p) 1.11809 -0.28836 96 C 13 px Ryd( 3p) 0.00313 0.48241 97 C 13 py Val( 2p) 1.11809 -0.28836 98 C 13 py Ryd( 3p) 0.00313 0.48241 99 C 13 pz Val( 2p) 1.11809 -0.28836 100 C 13 pz Ryd( 3p) 0.00313 0.48241 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 1.85425 105 C 13 dz2 Ryd( 3d) 0.00017 1.85425 106 H 14 S Val( 1S) 0.72994 -0.09192 107 H 14 S Ryd( 2S) 0.00050 0.47457 108 H 14 px Ryd( 2p) 0.00019 2.37456 109 H 14 py Ryd( 2p) 0.00012 2.35341 110 H 14 pz Ryd( 2p) 0.00019 2.37456 111 H 15 S Val( 1S) 0.72994 -0.09192 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) 0.00019 2.37456 115 H 15 pz Ryd( 2p) 0.00012 2.35341 116 H 16 S Val( 1S) 0.72994 -0.09192 117 H 16 S Ryd( 2S) 0.00050 0.47457 118 H 16 px Ryd( 2p) 0.00012 2.35341 119 H 16 py Ryd( 2p) 0.00019 2.37456 120 H 16 pz Ryd( 2p) 0.00019 2.37456 121 N 17 S Cor( 1S) 1.99950 -14.47973 122 N 17 S Val( 2S) 1.25379 -0.81910 123 N 17 S Ryd( 3S) 0.00062 1.57278 124 N 17 S Ryd( 4S) 0.00000 3.84421 125 N 17 px Val( 2p) 1.34530 -0.49708 126 N 17 px Ryd( 3p) 0.00024 0.77520 127 N 17 py Val( 2p) 1.34530 -0.49708 128 N 17 py Ryd( 3p) 0.00024 0.77520 129 N 17 pz Val( 2p) 1.34530 -0.49708 130 N 17 pz Ryd( 3p) 0.00024 0.77520 131 N 17 dxy Ryd( 3d) 0.00106 2.14136 132 N 17 dxz Ryd( 3d) 0.00106 2.14136 133 N 17 dyz Ryd( 3d) 0.00106 2.14136 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71279 135 N 17 dz2 Ryd( 3d) 0.00070 1.71279 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 C 6 -0.48340 1.99947 4.46944 0.01450 6.48340 H 7 0.26906 0.00000 0.72994 0.00100 0.73094 H 8 0.26906 0.00000 0.72994 0.00100 0.73094 H 9 0.26906 0.00000 0.72994 0.00100 0.73094 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) C 6 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.73) 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 41.82961 0.17039 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83226 ( 99.476% of 32) ================== ============================ Total Lewis 41.82961 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12716 ( 0.303% of 42) Rydberg non-Lewis 0.04323 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17039 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 0.4843 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 -0.5152 0.0246 0.4843 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 5. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 0.4843 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 6. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 7. (1.99118) BD ( 1) C 5 - H 9 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 -0.5152 0.0246 -0.4843 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 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 6 - H 10 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 -0.4843 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 10. (1.99118) BD ( 1) C 6 - H 11 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 11. (1.99118) BD ( 1) C 6 - H 12 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 0.5152 -0.0246 -0.4843 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 12. (1.98452) BD ( 1) C 6 - N 17 ( 33.65%) 0.5801* C 6 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 0.5152 -0.0246 0.4843 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -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 0.4843 0.0069 -0.4843 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 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 0.5152 -0.0246 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 16. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 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. (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 0.0759 0.0759 0.0759 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 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%)d50.69( 93.78%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.59%)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 0.0759 -0.0759 -0.0759 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -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%)d50.69( 93.78%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.59%)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. (0.00304) RY*( 1) C 6 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 55. (0.00304) RY*( 2) C 6 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 56. (0.00145) RY*( 3) C 6 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 -0.0759 -0.0759 0.0759 0.0000 0.0000 57. (0.00027) RY*( 4) C 6 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 58. (0.00001) RY*( 5) C 6 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 59. (0.00001) RY*( 6) C 6 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 60. (0.00001) RY*( 7) C 6 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 61. (0.00001) RY*( 8) C 6 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 62. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 63. (0.00000) RY*(10) C 6 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 64. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 -0.0293 -0.0203 65. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 68. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0203 -0.0293 0.0293 69. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 72. (0.00050) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 0.0203 0.0293 73. (0.00006) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 -0.0293 0.0203 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 -0.0203 -0.0293 -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 0.0203 -0.0293 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 -0.0759 0.0759 -0.0759 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -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%)d50.69( 93.78%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.59%)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 -0.0293 -0.0203 -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 0.0293 0.0203 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 0.0203 0.0293 -0.0293 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%)d16.47( 94.28%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2384 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%)d16.47( 94.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2384 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%)d16.47( 94.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2384 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 0.2383 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 0.2383 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 0.2383 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 -0.4843 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 121. (0.00459) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 122. (0.00459) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 0.5152 -0.0246 -0.4843 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 123. (0.01803) 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 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 -0.4843 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 125. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 126. (0.00459) BD*( 1) C 5 - H 9 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 0.5152 -0.0246 0.4843 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 127. (0.01803) 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 6 - H 10 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 0.4843 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 129. (0.00459) BD*( 1) C 6 - H 11 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 130. (0.00459) BD*( 1) C 6 - H 12 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 -0.5152 0.0246 0.4843 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 131. (0.01803) BD*( 1) C 6 - N 17 ( 66.35%) 0.8146* C 6 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 132. (0.00459) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 -0.5152 0.0246 -0.4843 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 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 -0.4843 -0.0069 0.4843 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 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 -0.5152 0.0246 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 135. (0.01803) 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 6 - 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 / 54. RY*( 1) C 6 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 /124. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /129. BD*( 1) C 6 - H 11 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 6 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /132. BD*( 1) C 13 - H 14 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 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 8 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 9 /131. BD*( 1) C 6 - 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 / 54. RY*( 1) C 6 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 /130. BD*( 1) C 6 - H 12 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 6 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 6 - H 10 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 10. BD ( 1) C 6 - H 11 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 11. BD ( 1) C 6 - H 12 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 12. BD ( 1) C 6 - N 17 / 22. RY*( 1) C 1 0.98 1.60 0.035 12. BD ( 1) C 6 - N 17 / 44. RY*( 1) C 5 0.94 1.60 0.035 12. BD ( 1) C 6 - N 17 / 89. RY*( 2) C 13 1.28 1.60 0.040 12. BD ( 1) C 6 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 12. BD ( 1) C 6 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 6 - N 17 /126. BD*( 1) C 5 - H 9 1.08 1.18 0.032 12. BD ( 1) C 6 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 6 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 12. BD ( 1) C 6 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /131. BD*( 1) C 6 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.94 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 / 55. RY*( 2) C 6 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 /125. 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 /128. BD*( 1) C 6 - H 10 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 6 - 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 / 64. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 68. RY*( 1) H 8 0.53 10.76 0.067 18. CR ( 1) C 5 / 72. RY*( 1) H 9 0.53 10.76 0.067 19. CR ( 1) C 6 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 6 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 6 / 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 / 56. RY*( 3) C 6 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 -0.90688 45(v),124(v),129(v),132(v) 54(v),88(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 7 1.99118 -0.71142 123(v) 6. BD ( 1) C 5 - H 8 1.99118 -0.71142 135(v) 7. BD ( 1) C 5 - H 9 1.99118 -0.71142 131(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90688 23(v),120(v),130(v),134(v) 88(v),54(v),123(g),131(g) 135(g) 9. BD ( 1) C 6 - H 10 1.99118 -0.71142 135(v) 10. BD ( 1) C 6 - H 11 1.99118 -0.71142 123(v) 11. BD ( 1) C 6 - H 12 1.99118 -0.71142 127(v) 12. BD ( 1) C 6 - N 17 1.98452 -0.90688 89(v),121(v),126(v),133(v) 22(v),44(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71142 123(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71142 131(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71142 127(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90688 55(v),122(v),125(v),128(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 64(v),68(v),72(v) 19. CR ( 1) C 6 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),56(v),90(v) 22. RY*( 1) C 1 0.00304 0.69104 23. RY*( 2) C 1 0.00304 0.69104 24. RY*( 3) C 1 0.00145 0.91453 25. RY*( 4) C 1 0.00027 0.83223 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 2.15991 29. RY*( 8) C 1 0.00001 1.83154 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 0.69104 45. RY*( 2) C 5 0.00304 0.69104 46. RY*( 3) C 5 0.00145 0.91453 47. RY*( 4) C 5 0.00027 0.83223 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 2.15991 51. RY*( 8) C 5 0.00001 1.83154 52. RY*( 9) C 5 0.00001 1.83153 53. RY*( 10) C 5 0.00000 3.88480 54. RY*( 1) C 6 0.00304 0.69104 55. RY*( 2) C 6 0.00304 0.69104 56. RY*( 3) C 6 0.00145 0.91453 57. RY*( 4) C 6 0.00027 0.83223 58. RY*( 5) C 6 0.00001 2.16128 59. RY*( 6) C 6 0.00001 2.16118 60. RY*( 7) C 6 0.00001 2.15991 61. RY*( 8) C 6 0.00001 1.83154 62. RY*( 9) C 6 0.00001 1.83153 63. RY*( 10) C 6 0.00000 3.88480 64. RY*( 1) H 7 0.00050 0.46985 65. RY*( 2) H 7 0.00006 2.17030 66. RY*( 3) H 7 0.00005 2.15984 67. RY*( 4) H 7 0.00000 2.77209 68. RY*( 1) H 8 0.00050 0.46985 69. RY*( 2) H 8 0.00006 2.17030 70. RY*( 3) H 8 0.00005 2.15984 71. RY*( 4) H 8 0.00000 2.77209 72. RY*( 1) H 9 0.00050 0.46985 73. RY*( 2) H 9 0.00006 2.17030 74. RY*( 3) H 9 0.00005 2.15984 75. RY*( 4) H 9 0.00000 2.77209 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 0.69104 89. RY*( 2) C 13 0.00304 0.69104 90. RY*( 3) C 13 0.00145 0.91453 91. RY*( 4) C 13 0.00027 0.83223 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 2.15991 95. RY*( 8) C 13 0.00001 1.83154 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 1.71279 111. RY*( 2) N 17 0.00070 1.71279 112. RY*( 3) N 17 0.00062 1.57248 113. RY*( 4) N 17 0.00058 2.12460 114. RY*( 5) N 17 0.00058 2.12460 115. RY*( 6) N 17 0.00058 2.12460 116. RY*( 7) N 17 0.00022 0.78969 117. RY*( 8) N 17 0.00022 0.78969 118. RY*( 9) N 17 0.00022 0.78969 119. RY*( 10) N 17 0.00000 3.84421 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 0.01803 0.06155 124. BD*( 1) C 5 - H 7 0.00459 0.27782 125. BD*( 1) C 5 - H 8 0.00459 0.27782 126. BD*( 1) C 5 - H 9 0.00459 0.27782 127. BD*( 1) C 5 - N 17 0.01803 0.06155 128. BD*( 1) C 6 - H 10 0.00459 0.27782 129. BD*( 1) C 6 - H 11 0.00459 0.27782 130. BD*( 1) C 6 - H 12 0.00459 0.27782 131. BD*( 1) C 6 - N 17 0.01803 0.06155 132. BD*( 1) C 13 - H 14 0.00459 0.27782 133. BD*( 1) C 13 - H 15 0.00459 0.27782 134. BD*( 1) C 13 - H 16 0.00459 0.27782 135. BD*( 1) C 13 - N 17 0.01803 0.06155 ------------------------------- Total Lewis 41.82961 ( 99.5943%) Valence non-Lewis 0.12716 ( 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-135|SP|RB3LYP|6-31G(d,p)|C4H12N1(1+)|KK2311 |19-Nov-2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity in t=ultrafine scf=conver=9||KK_N(CH3)4_MOs||1,1|C,0,0.87147107,0.8714710 7,0.87147107|H,0,1.49630111,1.49630111,0.23301102|H,0,0.23301102,1.496 30111,1.49630111|H,0,1.49630111,0.23301102,1.49630111|C,0,-0.87147107, -0.87147107,0.87147107|C,0,0.87147107,-0.87147107,-0.87147107|H,0,-1.4 9630111,-1.49630111,0.23301102|H,0,-0.23301102,-1.49630111,1.49630111| H,0,-1.49630111,-0.23301102,1.49630111|H,0,1.49630111,-1.49630111,-0.2 3301102|H,0,0.23301102,-1.49630111,-1.49630111|H,0,1.49630111,-0.23301 102,-1.49630111|C,0,-0.87147107,0.87147107,-0.87147107|H,0,-1.49630111 ,0.23301102,-1.49630111|H,0,-1.49630111,1.49630111,-0.23301102|H,0,-0. 23301102,1.49630111,-1.49630111|N,0,0.,0.,0.||Version=EM64W-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)]||@ MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 15:26:52 2013.