Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4472. 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 18-Nov-2013 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\NCH34_FREQ.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; ------------------ [N(CH3)4)]+ energy ------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87147 0.87147 0.87147 H 1.49631 1.49631 0.23301 H 0.23301 1.49631 1.49631 H 1.49631 0.23301 1.49631 C -0.87147 -0.87147 0.87147 H -1.49631 -0.23301 1.49631 H -1.49631 -1.49631 0.23301 H -0.23301 -1.49631 1.49631 C 0.87147 -0.87147 -0.87147 H 0.23301 -1.49631 -1.49631 H 1.49631 -0.23301 -1.49631 H 1.49631 -1.49631 -0.23301 N 0. 0. 0. C -0.87147 0.87147 -0.87147 H -1.49631 1.49631 -0.23301 H -0.23301 1.49631 -1.49631 H -1.49631 0.23301 -1.49631 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871472 0.871472 0.871472 2 1 0 1.496306 1.496306 0.233014 3 1 0 0.233014 1.496306 1.496306 4 1 0 1.496306 0.233014 1.496306 5 6 0 -0.871472 -0.871472 0.871472 6 1 0 -1.496306 -0.233014 1.496306 7 1 0 -1.496306 -1.496306 0.233014 8 1 0 -0.233014 -1.496306 1.496306 9 6 0 0.871472 -0.871472 -0.871472 10 1 0 0.233014 -1.496306 -1.496306 11 1 0 1.496306 -0.233014 -1.496306 12 1 0 1.496306 -1.496306 -0.233014 13 7 0 0.000000 0.000000 0.000000 14 6 0 -0.871472 0.871472 -0.871472 15 1 0 -1.496306 1.496306 -0.233014 16 1 0 -0.233014 1.496306 -1.496306 17 1 0 -1.496306 0.233014 -1.496306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090167 0.000000 3 H 1.090167 1.786565 0.000000 4 H 1.090167 1.786565 1.786565 0.000000 5 C 2.464895 3.408867 2.686388 2.686388 0.000000 6 H 2.686388 3.679970 2.445628 3.028681 1.090167 7 H 3.408867 4.232192 3.679970 3.679970 1.090167 8 H 2.686388 3.679970 3.028681 2.445628 1.090167 9 C 2.464895 2.686388 3.408867 2.686388 2.464895 10 H 3.408867 3.679970 4.232192 3.679970 2.686388 11 H 2.686388 2.445628 3.679970 3.028681 3.408867 12 H 2.686388 3.028681 3.679970 2.445628 2.686388 13 N 1.509434 2.128887 2.128887 2.128887 1.509434 14 C 2.464895 2.686388 2.686388 3.408867 2.464895 15 H 2.686388 3.028681 2.445628 3.679970 2.686388 16 H 2.686388 2.445628 3.028681 3.679970 3.408867 17 H 3.408867 3.679970 3.679970 4.232192 2.686388 6 7 8 9 10 6 H 0.000000 7 H 1.786565 0.000000 8 H 1.786565 1.786565 0.000000 9 C 3.408867 2.686388 2.686388 0.000000 10 H 3.679970 2.445628 3.028681 1.090167 0.000000 11 H 4.232192 3.679970 3.679970 1.090167 1.786565 12 H 3.679970 3.028681 2.445628 1.090167 1.786565 13 N 2.128887 2.128887 2.128887 1.509434 2.128887 14 C 2.686388 2.686388 3.408867 2.464895 2.686388 15 H 2.445628 3.028681 3.679970 3.408867 3.679970 16 H 3.679970 3.679970 4.232192 2.686388 3.028681 17 H 3.028681 2.445628 3.679970 2.686388 2.445628 11 12 13 14 15 11 H 0.000000 12 H 1.786565 0.000000 13 N 2.128887 2.128887 0.000000 14 C 2.686388 3.408867 1.509434 0.000000 15 H 3.679970 4.232192 2.128887 1.090167 0.000000 16 H 2.445628 3.679970 2.128887 1.090167 1.786565 17 H 3.028681 3.679970 2.128887 1.090167 1.786565 16 17 16 H 0.000000 17 H 1.786565 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 0.871472 0.871472 0.871472 2 1 0 1.496306 1.496306 0.233014 3 1 0 0.233014 1.496306 1.496306 4 1 0 1.496306 0.233014 1.496306 5 6 0 -0.871472 -0.871472 0.871472 6 1 0 -1.496306 -0.233014 1.496306 7 1 0 -1.496306 -1.496306 0.233014 8 1 0 -0.233014 -1.496306 1.496306 9 6 0 0.871472 -0.871472 -0.871472 10 1 0 0.233014 -1.496306 -1.496306 11 1 0 1.496306 -0.233014 -1.496306 12 1 0 1.496306 -1.496306 -0.233014 13 7 0 0.000000 0.000000 0.000000 14 6 0 -0.871472 0.871472 -0.871472 15 1 0 -1.496306 1.496306 -0.233014 16 1 0 -0.233014 1.496306 -1.496306 17 1 0 -1.496306 0.233014 -1.496306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174639 4.6174639 4.6174639 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 213.0905602671 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 1.69278 1.69278 Alpha virt. eigenvalues -- 1.69278 1.82224 1.82224 1.82224 1.83658 Alpha virt. eigenvalues -- 1.86854 1.86854 1.86854 1.90599 1.91316 Alpha virt. eigenvalues -- 1.91316 1.91316 1.92360 1.92360 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21824 2.21824 2.21824 Alpha virt. eigenvalues -- 2.40726 2.40726 2.44140 2.44140 2.44140 Alpha virt. eigenvalues -- 2.47230 2.47836 2.47836 2.47836 2.66407 Alpha virt. eigenvalues -- 2.66407 2.66407 2.71266 2.71266 2.75274 Alpha virt. eigenvalues -- 2.75274 2.75274 2.95985 3.03762 3.03762 Alpha virt. eigenvalues -- 3.03762 3.20522 3.20522 3.20522 3.23327 Alpha virt. eigenvalues -- 3.23327 3.23327 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 -0.00037 -0.00021 -0.00021 -0.00021 4 2PY -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 5 2PZ -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00160 0.00002 0.00002 -0.00018 8 3PY 0.00004 0.00002 0.00002 0.00160 -0.00018 9 3PZ 0.00004 0.00002 0.00160 0.00002 -0.00018 10 4XX 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 11 4YY 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 12 4ZZ 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 13 4XY 0.00010 -0.00008 0.00003 -0.00008 0.00001 14 4XZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 15 4YZ 0.00010 0.00003 -0.00008 -0.00008 0.00001 16 2 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 17 2S -0.00004 0.00096 0.00196 0.00096 0.00108 18 3PX 0.00004 -0.00002 0.00002 0.00009 0.00004 19 3PY 0.00004 0.00009 0.00002 -0.00002 0.00004 20 3PZ 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 21 3 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 22 2S -0.00004 0.00196 0.00096 0.00096 0.00108 23 3PX 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 24 3PY 0.00004 0.00002 0.00009 -0.00002 0.00004 25 3PZ 0.00004 0.00002 -0.00002 0.00009 0.00004 26 4 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 27 2S -0.00004 0.00096 0.00096 0.00196 0.00108 28 3PX 0.00004 -0.00002 0.00009 0.00002 0.00004 29 3PY 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 30 3PZ 0.00004 0.00009 -0.00002 0.00002 0.00004 31 5 C 1S 0.00000 -0.49653 0.49653 -0.49653 0.49637 32 2S -0.00003 -0.02514 0.02514 -0.02514 0.02434 33 2PX 0.00016 -0.00037 0.00021 -0.00021 0.00021 34 2PY 0.00016 -0.00021 0.00021 -0.00037 0.00021 35 2PZ -0.00016 0.00021 -0.00037 0.00021 -0.00021 36 3S -0.00017 0.00866 -0.00866 0.00866 -0.00552 37 3PX -0.00004 0.00160 -0.00002 0.00002 0.00018 38 3PY -0.00004 0.00002 -0.00002 0.00160 0.00018 39 3PZ 0.00004 -0.00002 0.00160 -0.00002 -0.00018 40 4XX 0.00010 0.00445 -0.00436 0.00436 -0.00457 41 4YY 0.00010 0.00436 -0.00436 0.00445 -0.00457 42 4ZZ 0.00010 0.00436 -0.00445 0.00436 -0.00457 43 4XY 0.00010 0.00008 0.00003 0.00008 0.00001 44 4XZ -0.00010 -0.00008 0.00008 0.00003 -0.00001 45 4YZ -0.00010 0.00003 0.00008 -0.00008 -0.00001 46 6 H 1S -0.00002 0.00006 -0.00006 -0.00014 -0.00015 47 2S -0.00004 -0.00096 0.00096 -0.00196 0.00108 48 3PX -0.00004 -0.00002 -0.00009 0.00002 -0.00004 49 3PY -0.00002 -0.00008 0.00008 -0.00011 0.00003 50 3PZ 0.00004 -0.00009 -0.00002 -0.00002 0.00004 51 7 H 1S -0.00002 0.00006 0.00014 0.00006 -0.00015 52 2S -0.00004 -0.00096 0.00196 -0.00096 0.00108 53 3PX -0.00004 -0.00002 -0.00002 0.00009 -0.00004 54 3PY -0.00004 0.00009 -0.00002 -0.00002 -0.00004 55 3PZ 0.00002 0.00008 -0.00011 0.00008 -0.00003 56 8 H 1S -0.00002 -0.00014 -0.00006 0.00006 -0.00015 57 2S -0.00004 -0.00196 0.00096 -0.00096 0.00108 58 3PX -0.00002 -0.00011 0.00008 -0.00008 0.00003 59 3PY -0.00004 0.00002 -0.00009 -0.00002 -0.00004 60 3PZ 0.00004 -0.00002 -0.00002 -0.00009 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 -0.00037 0.00021 0.00021 -0.00021 64 2PY 0.00016 0.00021 -0.00021 -0.00037 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 0.00160 -0.00002 -0.00002 -0.00018 68 3PY -0.00004 -0.00002 0.00002 0.00160 0.00018 69 3PZ -0.00004 -0.00002 0.00160 0.00002 0.00018 70 4XX 0.00010 -0.00445 0.00436 0.00436 -0.00457 71 4YY 0.00010 -0.00436 0.00436 0.00445 -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 0.00008 -0.00008 0.00003 -0.00001 75 4YZ 0.00010 0.00003 0.00008 0.00008 0.00001 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 0.00002 -0.00011 0.00008 0.00008 -0.00003 79 3PY -0.00004 -0.00002 0.00009 -0.00002 -0.00004 80 3PZ -0.00004 -0.00002 -0.00002 0.00009 -0.00004 81 11 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 82 2S -0.00004 0.00096 -0.00096 -0.00196 0.00108 83 3PX 0.00004 -0.00002 -0.00009 -0.00002 0.00004 84 3PY -0.00002 0.00008 -0.00008 -0.00011 0.00003 85 3PZ -0.00004 -0.00009 -0.00002 0.00002 -0.00004 86 12 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 87 2S -0.00004 0.00096 -0.00196 -0.00096 0.00108 88 3PX 0.00004 -0.00002 -0.00002 -0.00009 0.00004 89 3PY -0.00004 -0.00009 0.00002 -0.00002 -0.00004 90 3PZ -0.00002 0.00008 -0.00011 -0.00008 0.00003 91 13 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 92 2S 0.03465 0.00000 0.00000 0.00000 0.00050 93 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 95 2PZ 0.00000 0.00000 0.00002 0.00000 0.00000 96 3S 0.00362 0.00000 0.00000 0.00000 0.00109 97 3PX 0.00000 0.00068 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00068 0.00000 99 3PZ 0.00000 0.00000 0.00068 0.00000 0.00000 100 4XX -0.00835 0.00000 0.00000 0.00000 -0.00024 101 4YY 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0.01308 0.02054 -0.04317 -0.02054 85 3PZ 0.02402 0.00172 -0.01158 0.01741 0.02839 86 12 H 1S 0.05452 -0.38519 0.14967 -0.14967 -0.36984 87 2S -0.14867 1.05043 -0.61531 0.61531 0.89277 88 3PX 0.01350 -0.01995 0.02839 -0.01158 -0.01741 89 3PY 0.00743 0.02291 -0.01158 0.02839 0.01741 90 3PZ 0.00490 -0.03465 0.02054 -0.02054 -0.04317 91 13 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.08702 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.08702 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.08702 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 -0.37523 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.37523 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.37523 100 4XX 0.11452 0.08965 0.00000 0.00000 0.00000 101 4YY -0.13490 0.05435 0.00000 0.00000 0.00000 102 4ZZ 0.02038 -0.14400 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 -0.02307 104 4XZ 0.00000 0.00000 0.00000 -0.02307 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0.06153 72 4ZZ 0.30079 0.00000 -0.30079 0.00799 0.06153 73 4XY 0.04590 0.00000 -0.04590 0.01671 -0.14787 74 4XZ -0.04590 -0.04590 0.00000 0.01671 -0.14787 75 4YZ 0.00000 -0.04590 -0.04590 -0.01671 0.17737 76 10 H 1S 0.00000 -0.05042 -0.05042 0.15676 0.04357 77 2S 0.00000 -0.21788 -0.21788 0.19177 -0.06275 78 3PX 0.00000 -0.14038 -0.14038 -0.00764 0.13021 79 3PY 0.04302 0.07460 0.04309 -0.01231 -0.11433 80 3PZ -0.04302 0.04309 0.07460 -0.01231 -0.11433 81 11 H 1S 0.05042 0.05042 0.00000 0.15676 0.05629 82 2S 0.21788 0.21788 0.00000 0.19177 -0.06491 83 3PX 0.04309 0.07460 0.04302 0.01231 -0.01937 84 3PY -0.14038 -0.14038 0.00000 0.00764 0.03029 85 3PZ -0.07460 -0.04309 0.04302 -0.01231 -0.04005 86 12 H 1S -0.05042 0.00000 0.05042 0.15676 0.05629 87 2S -0.21788 0.00000 0.21788 0.19177 -0.06491 88 3PX -0.04309 0.04302 0.07460 0.01231 -0.01937 89 3PY 0.07460 0.04302 -0.04309 -0.01231 -0.04005 90 3PZ 0.14038 0.00000 -0.14038 0.00764 0.03029 91 13 N 1S 0.00000 0.00000 0.00000 -0.15027 0.00000 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0.15415 -0.15415 0.00000 0.00000 33 2PX 0.12194 0.04285 -0.12194 0.00000 0.02474 34 2PY 0.04285 0.12194 -0.12194 -0.02474 -0.02474 35 2PZ -0.12194 -0.12194 0.04285 -0.02474 0.00000 36 3S 0.46434 0.46434 -0.46434 0.00000 0.00000 37 3PX 0.38658 0.04486 -0.38658 0.00000 -0.36646 38 3PY 0.04486 0.38658 -0.38658 0.36646 0.36646 39 3PZ -0.38658 -0.38658 0.04486 0.36646 0.00000 40 4XX 0.11206 -0.24772 -0.11206 0.00000 -0.20750 41 4YY -0.24772 0.11206 -0.11206 0.20750 0.20750 42 4ZZ 0.11206 0.11206 0.24772 -0.20750 0.00000 43 4XY 0.06259 0.06259 -0.21913 0.14450 0.00000 44 4XZ -0.21913 -0.06259 0.06259 0.14450 0.14450 45 4YZ -0.06259 -0.21913 0.06259 0.00000 -0.14450 46 6 H 1S 0.01194 0.01159 -0.01159 0.03244 0.03244 47 2S 0.16270 -0.04342 0.04342 -0.31590 -0.31590 48 3PX 0.05824 -0.06532 0.22429 -0.20771 -0.09614 49 3PY 0.07208 -0.16427 0.16427 -0.22239 -0.22239 50 3PZ -0.05824 0.22429 -0.06532 0.09614 0.20771 51 7 H 1S 0.01159 0.01159 -0.01194 -0.03244 0.00000 52 2S -0.04342 -0.04342 -0.16270 0.31590 0.00000 53 3PX -0.22429 -0.06532 -0.05824 0.20771 0.11903 54 3PY -0.06532 -0.22429 -0.05824 0.09614 -0.11903 55 3PZ 0.16427 0.16427 0.07208 -0.22239 0.00000 56 8 H 1S 0.01159 0.01194 -0.01159 0.00000 -0.03244 57 2S -0.04342 0.16270 0.04342 0.00000 0.31590 58 3PX -0.16427 0.07208 0.16427 0.00000 0.22239 59 3PY -0.06532 0.05824 0.22429 -0.11903 0.09614 60 3PZ 0.22429 -0.05824 -0.06532 -0.11903 -0.20771 61 9 C 1S -0.02154 0.02154 -0.02154 0.00000 0.00000 62 2S 0.15415 -0.15415 0.15415 0.00000 0.00000 63 2PX -0.12194 0.04285 -0.12194 0.00000 0.02474 64 2PY 0.04285 -0.12194 0.12194 0.02474 0.02474 65 2PZ 0.12194 -0.12194 0.04285 -0.02474 0.00000 66 3S 0.46434 -0.46434 0.46434 0.00000 0.00000 67 3PX -0.38658 0.04486 -0.38658 0.00000 -0.36646 68 3PY 0.04486 -0.38658 0.38658 -0.36646 -0.36646 69 3PZ 0.38658 -0.38658 0.04486 0.36646 0.00000 70 4XX 0.11206 0.24772 0.11206 0.00000 0.20750 71 4YY -0.24772 -0.11206 0.11206 -0.20750 -0.20750 72 4ZZ 0.11206 -0.11206 -0.24772 0.20750 0.00000 73 4XY -0.06259 0.06259 -0.21913 0.14450 0.00000 74 4XZ -0.21913 0.06259 -0.06259 -0.14450 -0.14450 75 4YZ 0.06259 -0.21913 0.06259 0.00000 -0.14450 76 10 H 1S 0.01159 -0.01194 0.01159 0.00000 0.03244 77 2S -0.04342 -0.16270 -0.04342 0.00000 -0.31590 78 3PX 0.16427 0.07208 0.16427 0.00000 0.22239 79 3PY -0.06532 -0.05824 -0.22429 0.11903 -0.09614 80 3PZ -0.22429 -0.05824 -0.06532 -0.11903 -0.20771 81 11 H 1S 0.01194 -0.01159 0.01159 -0.03244 -0.03244 82 2S 0.16270 0.04342 -0.04342 0.31590 0.31590 83 3PX -0.05824 -0.06532 0.22429 -0.20771 -0.09614 84 3PY 0.07208 0.16427 -0.16427 0.22239 0.22239 85 3PZ 0.05824 0.22429 -0.06532 0.09614 0.20771 86 12 H 1S 0.01159 -0.01159 0.01194 0.03244 0.00000 87 2S -0.04342 0.04342 0.16270 -0.31590 0.00000 88 3PX 0.22429 -0.06532 -0.05824 0.20771 0.11903 89 3PY -0.06532 0.22429 0.05824 -0.09614 0.11903 90 3PZ -0.16427 0.16427 0.07208 -0.22239 0.00000 91 13 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.03735 0.00000 0.00000 0.00000 94 2PY 0.03735 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.03735 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 1.48582 0.00000 0.00000 0.00000 98 3PY 1.48582 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 1.48582 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.45555 0.00000 0.00000 104 4XZ 0.45555 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.45555 0.00000 0.00000 0.00000 106 14 C 1S 0.02154 -0.02154 -0.02154 0.00000 0.00000 107 2S -0.15415 0.15415 0.15415 0.00000 0.00000 108 2PX -0.12194 0.04285 0.12194 0.00000 -0.02474 109 2PY 0.04285 -0.12194 -0.12194 0.02474 -0.02474 110 2PZ -0.12194 0.12194 0.04285 0.02474 0.00000 111 3S -0.46434 0.46434 0.46434 0.00000 0.00000 112 3PX -0.38658 0.04486 0.38658 0.00000 0.36646 113 3PY 0.04486 -0.38658 -0.38658 -0.36646 0.36646 114 3PZ -0.38658 0.38658 0.04486 -0.36646 0.00000 115 4XX -0.11206 -0.24772 0.11206 0.00000 0.20750 116 4YY 0.24772 0.11206 0.11206 0.20750 -0.20750 117 4ZZ -0.11206 0.11206 -0.24772 -0.20750 0.00000 118 4XY 0.06259 -0.06259 -0.21913 -0.14450 0.00000 119 4XZ -0.21913 0.06259 0.06259 -0.14450 0.14450 120 4YZ 0.06259 -0.21913 -0.06259 0.00000 0.14450 121 15 H 1S -0.01159 0.01159 0.01194 -0.03244 0.00000 122 2S 0.04342 -0.04342 0.16270 0.31590 0.00000 123 3PX 0.22429 -0.06532 0.05824 0.20771 -0.11903 124 3PY -0.06532 0.22429 -0.05824 -0.09614 -0.11903 125 3PZ 0.16427 -0.16427 0.07208 0.22239 0.00000 126 16 H 1S -0.01159 0.01194 0.01159 0.00000 0.03244 127 2S 0.04342 0.16270 -0.04342 0.00000 -0.31590 128 3PX 0.16427 0.07208 -0.16427 0.00000 -0.22239 129 3PY -0.06532 -0.05824 0.22429 0.11903 0.09614 130 3PZ 0.22429 0.05824 -0.06532 0.11903 -0.20771 131 17 H 1S -0.01194 0.01159 0.01159 0.03244 -0.03244 132 2S -0.16270 -0.04342 -0.04342 -0.31590 0.31590 133 3PX -0.05824 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0.00000 -1.11419 -1.11419 37 3PX 0.36646 -0.17567 -0.14002 -0.78765 -0.18062 38 3PY 0.00000 0.20909 -0.08213 -0.18062 -0.78765 39 3PZ 0.36646 0.03342 -0.22215 0.18062 0.18062 40 4XX 0.20750 0.00164 0.00130 -0.07439 -0.02589 41 4YY 0.00000 -0.00195 0.00077 -0.02589 -0.07439 42 4ZZ -0.20750 0.00031 -0.00207 -0.02589 -0.02589 43 4XY 0.14450 0.02982 -0.19823 -0.11797 -0.11797 44 4XZ 0.00000 0.18658 -0.07329 0.11797 -0.10542 45 4YZ 0.14450 -0.15676 -0.12494 -0.10542 0.11797 46 6 H 1S 0.00000 0.04283 -0.01682 0.06201 0.10593 47 2S 0.00000 -0.25643 0.10072 -0.10723 0.30668 48 3PX -0.11903 -0.03263 0.26533 0.22219 0.17854 49 3PY 0.00000 -0.01760 0.00691 0.08934 0.23126 50 3PZ -0.11903 0.20448 0.17219 0.08748 -0.17854 51 7 H 1S -0.03244 -0.00685 0.04551 0.06201 0.06201 52 2S 0.31590 0.04099 -0.27244 -0.10723 -0.10723 53 3PX 0.09614 0.25137 -0.09099 0.22219 -0.08748 54 3PY 0.20771 -0.21347 -0.16092 -0.08748 0.22219 55 3PZ -0.22239 -0.00281 0.01870 -0.08934 -0.08934 56 8 H 1S 0.03244 -0.03599 -0.02868 0.10593 0.06201 57 2S -0.31590 0.21545 0.17172 0.30668 -0.10723 58 3PX -0.22239 0.01479 0.01179 0.23126 0.08934 59 3PY -0.20771 -0.04688 0.26318 0.17854 0.22219 60 3PZ 0.09614 -0.24610 0.10441 -0.17854 0.08748 61 9 C 1S 0.00000 0.00000 0.00000 -0.03643 0.03643 62 2S 0.00000 0.00000 0.00000 -0.36446 0.36446 63 2PX 0.02474 0.08059 0.06423 -0.01295 0.04684 64 2PY 0.00000 0.09592 -0.03768 0.04684 -0.01295 65 2PZ 0.02474 -0.01533 0.10191 0.04684 -0.04684 66 3S 0.00000 0.00000 0.00000 1.11419 -1.11419 67 3PX -0.36646 0.17567 0.14002 -0.78765 0.18062 68 3PY 0.00000 0.20909 -0.08213 0.18062 -0.78765 69 3PZ -0.36646 -0.03342 0.22215 0.18062 -0.18062 70 4XX 0.20750 0.00164 0.00130 0.07439 -0.02589 71 4YY 0.00000 -0.00195 0.00077 0.02589 -0.07439 72 4ZZ -0.20750 0.00031 -0.00207 0.02589 -0.02589 73 4XY -0.14450 -0.02982 0.19823 -0.11797 0.11797 74 4XZ 0.00000 0.18658 -0.07329 -0.11797 -0.10542 75 4YZ -0.14450 0.15676 0.12494 -0.10542 -0.11797 76 10 H 1S 0.03244 -0.03599 -0.02868 -0.10593 0.06201 77 2S -0.31590 0.21545 0.17172 -0.30668 -0.10723 78 3PX 0.22239 -0.01479 -0.01179 0.23126 -0.08934 79 3PY -0.20771 -0.04688 0.26318 -0.17854 0.22219 80 3PZ -0.09614 0.24610 -0.10441 -0.17854 -0.08748 81 11 H 1S 0.00000 0.04283 -0.01682 -0.06201 0.10593 82 2S 0.00000 -0.25643 0.10072 0.10723 0.30668 83 3PX 0.11903 0.03263 -0.26533 0.22219 -0.17854 84 3PY 0.00000 -0.01760 0.00691 -0.08934 0.23126 85 3PZ 0.11903 -0.20448 -0.17219 0.08748 0.17854 86 12 H 1S -0.03244 -0.00685 0.04551 -0.06201 0.06201 87 2S 0.31590 0.04099 -0.27244 0.10723 -0.10723 88 3PX -0.09614 -0.25137 0.09099 0.22219 0.08748 89 3PY 0.20771 -0.21347 -0.16092 0.08748 0.22219 90 3PZ 0.22239 0.00281 -0.01870 -0.08934 0.08934 91 13 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 -0.08560 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 -0.08560 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 -0.71736 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 -0.71736 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.42781 -0.34097 0.00000 0.00000 101 4YY 0.00000 0.50920 -0.20001 0.00000 0.00000 102 4ZZ 0.00000 -0.08139 0.54098 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.60823 105 4YZ 0.00000 0.00000 0.00000 -0.60823 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.03643 -0.03643 107 2S 0.00000 0.00000 0.00000 0.36446 -0.36446 108 2PX 0.02474 -0.08059 -0.06423 -0.01295 0.04684 109 2PY 0.00000 -0.09592 0.03768 0.04684 -0.01295 110 2PZ -0.02474 -0.01533 0.10191 -0.04684 0.04684 111 3S 0.00000 0.00000 0.00000 -1.11419 1.11419 112 3PX -0.36646 -0.17567 -0.14002 -0.78765 0.18062 113 3PY 0.00000 -0.20909 0.08213 0.18062 -0.78765 114 3PZ 0.36646 -0.03342 0.22215 -0.18062 0.18062 115 4XX -0.20750 0.00164 0.00130 -0.07439 0.02589 116 4YY 0.00000 -0.00195 0.00077 -0.02589 0.07439 117 4ZZ 0.20750 0.00031 -0.00207 -0.02589 0.02589 118 4XY 0.14450 -0.02982 0.19823 0.11797 -0.11797 119 4XZ 0.00000 -0.18658 0.07329 -0.11797 -0.10542 120 4YZ -0.14450 -0.15676 -0.12494 -0.10542 -0.11797 121 15 H 1S 0.03244 -0.00685 0.04551 0.06201 -0.06201 122 2S -0.31590 0.04099 -0.27244 -0.10723 0.10723 123 3PX -0.09614 0.25137 -0.09099 0.22219 0.08748 124 3PY 0.20771 0.21347 0.16092 0.08748 0.22219 125 3PZ -0.22239 0.00281 -0.01870 0.08934 -0.08934 126 16 H 1S -0.03244 -0.03599 -0.02868 0.10593 -0.06201 127 2S 0.31590 0.21545 0.17172 0.30668 0.10723 128 3PX 0.22239 0.01479 0.01179 0.23126 -0.08934 129 3PY -0.20771 0.04688 -0.26318 -0.17854 0.22219 130 3PZ 0.09614 0.24610 -0.10441 0.17854 0.08748 131 17 H 1S 0.00000 0.04283 -0.01682 0.06201 -0.10593 132 2S 0.00000 -0.25643 0.10072 -0.10723 -0.30668 133 3PX 0.11903 -0.03263 0.26533 0.22219 -0.17854 134 3PY 0.00000 0.01760 -0.00691 -0.08934 0.23126 135 3PZ -0.11903 -0.20448 -0.17219 -0.08748 -0.17854 106 107 108 109 110 (T2)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 2.44140 2.47230 2.47836 2.47836 2.47836 1 1 C 1S -0.03643 -0.01236 0.02499 0.02499 0.02499 2 2S -0.36446 0.01415 -0.08712 -0.08712 -0.08712 3 2PX -0.04684 0.01472 0.00598 0.06456 0.06456 4 2PY -0.04684 0.01472 0.06456 0.00598 0.06456 5 2PZ -0.01295 0.01472 0.06456 0.06456 0.00598 6 3S 1.11419 0.13522 -0.52901 -0.52901 -0.52901 7 3PX -0.18062 0.17037 -0.00837 -0.01723 -0.01723 8 3PY -0.18062 0.17037 -0.01723 -0.00837 -0.01723 9 3PZ -0.78765 0.17037 -0.01723 -0.01723 -0.00837 10 4XX 0.02589 -0.01472 0.18739 -0.08171 -0.08171 11 4YY 0.02589 -0.01472 -0.08171 0.18739 -0.08171 12 4ZZ 0.07439 -0.01472 -0.08171 -0.08171 0.18739 13 4XY -0.10542 0.16347 -0.23941 -0.23941 -0.13844 14 4XZ 0.11797 0.16347 -0.23941 -0.13844 -0.23941 15 4YZ 0.11797 0.16347 -0.13844 -0.23941 -0.23941 16 2 H 1S -0.10593 0.02089 0.01537 0.01537 -0.03165 17 2S -0.30668 -0.08893 0.09128 0.09128 0.14873 18 3PX 0.17854 -0.11394 -0.06843 0.15121 0.09139 19 3PY 0.17854 -0.11394 0.15121 -0.06843 0.09139 20 3PZ 0.23126 -0.26789 0.22011 0.22011 0.20713 21 3 H 1S -0.06201 0.02089 -0.03165 0.01537 0.01537 22 2S 0.10723 -0.08893 0.14873 0.09128 0.09128 23 3PX 0.08934 -0.26789 0.20713 0.22011 0.22011 24 3PY -0.08748 -0.11394 0.09139 -0.06843 0.15121 25 3PZ 0.22219 -0.11394 0.09139 0.15121 -0.06843 26 4 H 1S -0.06201 0.02089 0.01537 -0.03165 0.01537 27 2S 0.10723 -0.08893 0.09128 0.14873 0.09128 28 3PX -0.08748 -0.11394 -0.06843 0.09139 0.15121 29 3PY 0.08934 -0.26789 0.22011 0.20713 0.22011 30 3PZ 0.22219 -0.11394 0.15121 0.09139 -0.06843 31 5 C 1S -0.03643 -0.01236 -0.02499 -0.02499 0.02499 32 2S -0.36446 0.01415 0.08712 0.08712 -0.08712 33 2PX 0.04684 -0.01472 0.00598 0.06456 -0.06456 34 2PY 0.04684 -0.01472 0.06456 0.00598 -0.06456 35 2PZ -0.01295 0.01472 -0.06456 -0.06456 0.00598 36 3S 1.11419 0.13522 0.52901 0.52901 -0.52901 37 3PX 0.18062 -0.17037 -0.00837 -0.01723 0.01723 38 3PY 0.18062 -0.17037 -0.01723 -0.00837 0.01723 39 3PZ -0.78765 0.17037 0.01723 0.01723 -0.00837 40 4XX 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3PZ 0.22219 -0.11394 -0.09139 -0.15121 -0.06843 61 9 C 1S 0.03643 -0.01236 0.02499 -0.02499 -0.02499 62 2S 0.36446 0.01415 -0.08712 0.08712 0.08712 63 2PX 0.04684 0.01472 0.00598 -0.06456 -0.06456 64 2PY -0.04684 -0.01472 -0.06456 0.00598 0.06456 65 2PZ -0.01295 -0.01472 -0.06456 0.06456 0.00598 66 3S -1.11419 0.13522 -0.52901 0.52901 0.52901 67 3PX 0.18062 0.17037 -0.00837 0.01723 0.01723 68 3PY -0.18062 -0.17037 0.01723 -0.00837 -0.01723 69 3PZ -0.78765 -0.17037 0.01723 -0.01723 -0.00837 70 4XX -0.02589 -0.01472 0.18739 0.08171 0.08171 71 4YY -0.02589 -0.01472 -0.08171 -0.18739 0.08171 72 4ZZ -0.07439 -0.01472 -0.08171 0.08171 -0.18739 73 4XY -0.10542 -0.16347 0.23941 -0.23941 -0.13844 74 4XZ 0.11797 -0.16347 0.23941 -0.13844 -0.23941 75 4YZ -0.11797 0.16347 -0.13844 0.23941 0.23941 76 10 H 1S 0.06201 0.02089 -0.03165 -0.01537 -0.01537 77 2S -0.10723 -0.08893 0.14873 -0.09128 -0.09128 78 3PX -0.08934 -0.26789 0.20713 -0.22011 -0.22011 79 3PY -0.08748 0.11394 -0.09139 -0.06843 0.15121 80 3PZ 0.22219 0.11394 -0.09139 0.15121 -0.06843 81 11 H 1S 0.06201 0.02089 0.01537 0.03165 -0.01537 82 2S -0.10723 -0.08893 0.09128 -0.14873 -0.09128 83 3PX 0.08748 -0.11394 -0.06843 -0.09139 -0.15121 84 3PY 0.08934 0.26789 -0.22011 0.20713 0.22011 85 3PZ 0.22219 0.11394 -0.15121 0.09139 -0.06843 86 12 H 1S 0.10593 0.02089 0.01537 -0.01537 0.03165 87 2S 0.30668 -0.08893 0.09128 -0.09128 -0.14873 88 3PX -0.17854 -0.11394 -0.06843 -0.15121 -0.09139 89 3PY 0.17854 0.11394 -0.15121 -0.06843 0.09139 90 3PZ 0.23126 0.26789 -0.22011 0.22011 0.20713 91 13 N 1S 0.00000 -0.01243 0.00000 0.00000 0.00000 92 2S 0.00000 -0.08171 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.04908 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.04908 0.00000 95 2PZ -0.08560 0.00000 0.00000 0.00000 0.04908 96 3S 0.00000 0.72405 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.73248 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.73248 0.00000 99 3PZ -0.71736 0.00000 0.00000 0.00000 0.73248 100 4XX 0.00000 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0.11797 -0.16347 -0.13844 0.23941 -0.23941 121 15 H 1S 0.10593 0.02089 -0.01537 0.01537 0.03165 122 2S 0.30668 -0.08893 -0.09128 0.09128 -0.14873 123 3PX 0.17854 0.11394 -0.06843 -0.15121 0.09139 124 3PY -0.17854 -0.11394 -0.15121 -0.06843 -0.09139 125 3PZ 0.23126 0.26789 0.22011 -0.22011 0.20713 126 16 H 1S 0.06201 0.02089 0.03165 0.01537 -0.01537 127 2S -0.10723 -0.08893 -0.14873 0.09128 -0.09128 128 3PX 0.08934 0.26789 0.20713 -0.22011 0.22011 129 3PY 0.08748 -0.11394 -0.09139 -0.06843 -0.15121 130 3PZ 0.22219 0.11394 0.09139 -0.15121 -0.06843 131 17 H 1S 0.06201 0.02089 -0.01537 -0.03165 -0.01537 132 2S -0.10723 -0.08893 -0.09128 0.14873 -0.09128 133 3PX -0.08748 0.11394 -0.06843 -0.09139 0.15121 134 3PY -0.08934 -0.26789 -0.22011 0.20713 -0.22011 135 3PZ 0.22219 0.11394 0.15121 -0.09139 -0.06843 111 112 113 114 115 (T1)--V (T1)--V (T1)--V (E)--V (E)--V Eigenvalues -- 2.66407 2.66407 2.66407 2.71266 2.71266 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 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23 3PX 0.00000 0.11175 0.11175 -0.09327 -0.13687 24 3PY -0.29884 0.19245 -0.11135 0.06001 -0.22951 25 3PZ 0.29884 -0.11135 0.19245 -0.23555 -0.02811 26 4 H 1S 0.03605 -0.03605 0.00000 -0.00231 0.00479 27 2S 0.26859 -0.26859 0.00000 0.03081 -0.06394 28 3PX -0.11135 -0.19245 -0.29884 0.09343 0.21805 29 3PY 0.11175 -0.11175 0.00000 -0.07190 0.14921 30 3PZ 0.19245 0.11135 0.29884 -0.22877 0.06279 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.01856 -0.01856 -0.03272 -0.04803 34 2PY -0.01856 -0.01856 0.00000 -0.02523 0.05235 35 2PZ -0.01856 0.00000 -0.01856 -0.05795 0.00433 36 3S 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PX 0.00000 -0.40062 0.40062 -0.00170 -0.00249 38 3PY 0.40062 0.40062 0.00000 -0.00131 0.00272 39 3PZ 0.40062 0.00000 0.40062 -0.00301 0.00022 40 4XX 0.00000 0.28896 -0.28896 -0.25884 -0.37986 41 4YY -0.28896 -0.28896 0.00000 -0.19955 0.41409 42 4ZZ 0.28896 0.00000 0.28896 0.45839 -0.03423 43 4XY 0.09503 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0.09343 0.21805 84 3PY -0.11175 -0.11175 0.00000 0.07190 -0.14921 85 3PZ -0.19245 0.11135 0.29884 0.22877 -0.06279 86 12 H 1S -0.03605 0.00000 0.03605 0.00530 -0.00040 87 2S -0.26859 0.00000 0.26859 -0.07078 0.00529 88 3PX 0.11135 0.29884 0.19245 0.16876 0.16673 89 3PY 0.19245 0.29884 0.11135 -0.14212 0.18994 90 3PZ 0.11175 0.00000 -0.11175 -0.16517 0.01233 91 13 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 -0.26214 -0.38471 101 4YY 0.00000 0.00000 0.00000 -0.20210 0.41938 102 4ZZ 0.00000 0.00000 0.00000 0.46424 -0.03467 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 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-0.29884 0.11135 0.14212 -0.18994 125 3PZ -0.11175 0.00000 0.11175 -0.16517 0.01233 126 16 H 1S 0.00000 -0.03605 0.03605 -0.00299 -0.00439 127 2S 0.00000 -0.26859 0.26859 0.03997 0.05865 128 3PX 0.00000 0.11175 -0.11175 0.09327 0.13687 129 3PY 0.29884 -0.19245 -0.11135 0.06001 -0.22951 130 3PZ 0.29884 -0.11135 -0.19245 0.23555 0.02811 131 17 H 1S -0.03605 0.03605 0.00000 -0.00231 0.00479 132 2S -0.26859 0.26859 0.00000 0.03081 -0.06394 133 3PX -0.11135 -0.19245 0.29884 -0.09343 -0.21805 134 3PY -0.11175 0.11175 0.00000 -0.07190 0.14921 135 3PZ 0.19245 0.11135 -0.29884 0.22877 -0.06279 116 117 118 119 120 (T2)--V (T2)--V (T2)--V (A1)--V (T2)--V Eigenvalues -- 2.75274 2.75274 2.75274 2.95985 3.03762 1 1 C 1S 0.03276 0.03276 0.03276 -0.06185 -0.05673 2 2S -0.21307 -0.21307 -0.21307 0.46596 0.44397 3 2PX 0.00291 0.06606 0.06606 0.11954 0.03550 4 2PY 0.06606 0.00291 0.06606 0.11954 0.18706 5 2PZ 0.06606 0.06606 0.00291 0.11954 0.18706 6 3S -0.40215 -0.40215 -0.40215 0.42224 0.38477 7 3PX 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114 3PZ 0.00000 0.00000 0.00000 0.00000 0.09239 115 4XX -0.00111 -0.00565 0.00000 0.00000 0.00000 116 4YY -0.00111 -0.00565 0.00000 0.00000 0.00000 117 4ZZ -0.00111 -0.00565 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S -0.00191 0.03122 0.03194 0.03194 0.03660 122 2S -0.00100 0.01456 0.01674 0.01674 0.01945 123 3PX -0.00008 0.00097 -0.00002 0.00107 0.00082 124 3PY -0.00008 0.00097 0.00107 -0.00002 0.00082 125 3PZ -0.00010 0.00113 0.00056 0.00056 -0.00005 126 16 H 1S -0.00191 0.03122 0.03660 0.03194 0.03194 127 2S -0.00100 0.01456 0.01945 0.01674 0.01674 128 3PX -0.00010 0.00113 -0.00005 0.00056 0.00056 129 3PY -0.00008 0.00097 0.00082 -0.00002 0.00107 130 3PZ -0.00008 0.00097 0.00082 0.00107 -0.00002 131 17 H 1S -0.00191 0.03122 0.03194 0.03660 0.03194 132 2S -0.00100 0.01456 0.01674 0.01945 0.01674 133 3PX -0.00008 0.00097 -0.00002 0.00082 0.00107 134 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 135 3PZ -0.00008 0.00097 0.00107 0.00082 -0.00002 111 112 113 114 115 111 3S 0.29847 112 3PX 0.00000 0.07120 113 3PY 0.00000 0.00000 0.07120 114 3PZ 0.00000 0.00000 0.00000 0.07120 115 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 116 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 117 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.04381 0.01813 0.01813 0.02592 -0.00084 122 2S 0.02314 0.01517 0.01517 0.02132 -0.00048 123 3PX 0.00053 0.00007 0.00024 0.00019 0.00000 124 3PY 0.00053 0.00024 0.00007 0.00019 -0.00004 125 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 126 16 H 1S 0.04381 0.02592 0.01813 0.01813 -0.00027 127 2S 0.02314 0.02132 0.01517 0.01517 -0.00003 128 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 129 3PY 0.00053 0.00019 0.00007 0.00024 -0.00002 130 3PZ 0.00053 0.00019 0.00024 0.00007 -0.00002 131 17 H 1S 0.04381 0.01813 0.02592 0.01813 -0.00084 132 2S 0.02314 0.01517 0.02132 0.01517 -0.00048 133 3PX 0.00053 0.00007 0.00019 0.00024 0.00000 134 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 135 3PZ 0.00053 0.00024 0.00019 0.00007 -0.00004 116 117 118 119 120 116 4YY 0.00056 117 4ZZ 0.00007 0.00056 118 4XY 0.00000 0.00000 0.00150 119 4XZ 0.00000 0.00000 0.00000 0.00150 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 121 15 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 122 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 123 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 124 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 125 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 126 16 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 127 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 128 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 129 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 130 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 131 17 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 132 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 133 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 134 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 135 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 121 122 123 124 125 121 15 H 1S 0.21394 122 2S 0.09195 0.10133 123 3PX 0.00000 0.00000 0.00026 124 3PY 0.00000 0.00000 0.00000 0.00026 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 126 16 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 127 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 128 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 131 17 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 132 2S -0.00527 -0.01262 0.00000 0.00009 0.00008 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 135 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 126 127 128 129 130 126 16 H 1S 0.21394 127 2S 0.09195 0.10133 128 3PX 0.00000 0.00000 0.00021 129 3PY 0.00000 0.00000 0.00000 0.00026 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 131 17 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 132 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 133 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 134 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.21394 132 2S 0.09195 0.10133 133 3PX 0.00000 0.00000 0.00026 134 3PY 0.00000 0.00000 0.00000 0.00021 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.69695 4 2PY 0.69695 5 2PZ 0.69695 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 0.69695 34 2PY 0.69695 35 2PZ 0.69695 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 0.69695 64 2PY 0.69695 65 2PZ 0.69695 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 N 1S 1.99176 92 2S 0.77960 93 2PX 0.82470 94 2PY 0.82470 95 2PZ 0.82470 96 3S 0.88674 97 3PX 0.41429 98 3PY 0.41429 99 3PZ 0.41429 100 4XX -0.00508 101 4YY -0.00508 102 4ZZ -0.00508 103 4XY 0.01243 104 4XZ 0.01243 105 4YZ 0.01243 106 14 C 1S 1.99207 107 2S 0.69482 108 2PX 0.69695 109 2PY 0.69695 110 2PZ 0.69695 111 3S 0.60778 112 3PX 0.27015 113 3PY 0.27015 114 3PZ 0.27015 115 4XX -0.01202 116 4YY -0.01202 117 4ZZ -0.01202 118 4XY 0.01189 119 4XZ 0.01189 120 4YZ 0.01189 121 15 H 1S 0.52577 122 2S 0.28074 123 3PX 0.00421 124 3PY 0.00421 125 3PZ 0.00345 126 16 H 1S 0.52577 127 2S 0.28074 128 3PX 0.00345 129 3PY 0.00421 130 3PZ 0.00421 131 17 H 1S 0.52577 132 2S 0.28074 133 3PX 0.00421 134 3PY 0.00345 135 3PZ 0.00421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928666 0.390122 0.390122 0.390122 -0.045920 -0.002990 2 H 0.390122 0.499900 -0.023035 -0.023035 0.003863 0.000010 3 H 0.390122 -0.023035 0.499900 -0.023035 -0.002990 0.003156 4 H 0.390122 -0.023035 -0.023035 0.499900 -0.002990 -0.000389 5 C -0.045920 0.003863 -0.002990 -0.002990 4.928666 0.390122 6 H -0.002990 0.000010 0.003156 -0.000389 0.390122 0.499900 7 H 0.003863 -0.000192 0.000010 0.000010 0.390122 -0.023035 8 H -0.002990 0.000010 -0.000389 0.003156 0.390122 -0.023035 9 C -0.045920 -0.002990 0.003863 -0.002990 -0.045920 0.003863 10 H 0.003863 0.000010 -0.000192 0.000010 -0.002990 0.000010 11 H -0.002990 0.003156 0.000010 -0.000389 0.003863 -0.000192 12 H -0.002990 -0.000389 0.000010 0.003156 -0.002990 0.000010 13 N 0.240668 -0.028842 -0.028842 -0.028842 0.240668 -0.028842 14 C -0.045920 -0.002990 -0.002990 0.003863 -0.045920 -0.002990 15 H -0.002990 -0.000389 0.003156 0.000010 -0.002990 0.003156 16 H -0.002990 0.003156 -0.000389 0.000010 0.003863 0.000010 17 H 0.003863 0.000010 0.000010 -0.000192 -0.002990 -0.000389 7 8 9 10 11 12 1 C 0.003863 -0.002990 -0.045920 0.003863 -0.002990 -0.002990 2 H -0.000192 0.000010 -0.002990 0.000010 0.003156 -0.000389 3 H 0.000010 -0.000389 0.003863 -0.000192 0.000010 0.000010 4 H 0.000010 0.003156 -0.002990 0.000010 -0.000389 0.003156 5 C 0.390122 0.390122 -0.045920 -0.002990 0.003863 -0.002990 6 H -0.023035 -0.023035 0.003863 0.000010 -0.000192 0.000010 7 H 0.499900 -0.023035 -0.002990 0.003156 0.000010 -0.000389 8 H -0.023035 0.499900 -0.002990 -0.000389 0.000010 0.003156 9 C -0.002990 -0.002990 4.928666 0.390122 0.390122 0.390122 10 H 0.003156 -0.000389 0.390122 0.499900 -0.023035 -0.023035 11 H 0.000010 0.000010 0.390122 -0.023035 0.499900 -0.023035 12 H -0.000389 0.003156 0.390122 -0.023035 -0.023035 0.499900 13 N -0.028842 -0.028842 0.240668 -0.028842 -0.028842 -0.028842 14 C -0.002990 0.003863 -0.045920 -0.002990 -0.002990 0.003863 15 H -0.000389 0.000010 0.003863 0.000010 0.000010 -0.000192 16 H 0.000010 -0.000192 -0.002990 -0.000389 0.003156 0.000010 17 H 0.003156 0.000010 -0.002990 0.003156 -0.000389 0.000010 13 14 15 16 17 1 C 0.240668 -0.045920 -0.002990 -0.002990 0.003863 2 H -0.028842 -0.002990 -0.000389 0.003156 0.000010 3 H -0.028842 -0.002990 0.003156 -0.000389 0.000010 4 H -0.028842 0.003863 0.000010 0.000010 -0.000192 5 C 0.240668 -0.045920 -0.002990 0.003863 -0.002990 6 H -0.028842 -0.002990 0.003156 0.000010 -0.000389 7 H -0.028842 -0.002990 -0.000389 0.000010 0.003156 8 H -0.028842 0.003863 0.000010 -0.000192 0.000010 9 C 0.240668 -0.045920 0.003863 -0.002990 -0.002990 10 H -0.028842 -0.002990 0.000010 -0.000389 0.003156 11 H -0.028842 -0.002990 0.000010 0.003156 -0.000389 12 H -0.028842 0.003863 -0.000192 0.000010 0.000010 13 N 6.780572 0.240668 -0.028842 -0.028842 -0.028842 14 C 0.240668 4.928666 0.390122 0.390122 0.390122 15 H -0.028842 0.390122 0.499900 -0.023035 -0.023035 16 H -0.028842 0.390122 -0.023035 0.499900 -0.023035 17 H -0.028842 0.390122 -0.023035 -0.023035 0.499900 Mulliken charges: 1 1 C -0.195586 2 H 0.181623 3 H 0.181623 4 H 0.181623 5 C -0.195586 6 H 0.181623 7 H 0.181623 8 H 0.181623 9 C -0.195586 10 H 0.181623 11 H 0.181623 12 H 0.181623 13 N -0.397135 14 C -0.195586 15 H 0.181623 16 H 0.181623 17 H 0.181623 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349284 5 C 0.349284 9 C 0.349284 13 N -0.397135 14 C 0.349284 Electronic spatial extent (au): = 447.1163 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= 0.9843 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0922 YYYY= -181.0922 ZZZZ= -181.0922 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9839 XXZZ= -53.9839 YYZZ= -53.9839 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130905602671D+02 E-N=-9.116417070084D+02 KE= 2.120120230723D+02 Symmetry A KE= 8.621764770664D+01 Symmetry B1 KE= 4.193145845521D+01 Symmetry B2 KE= 4.193145845521D+01 Symmetry B3 KE= 4.193145845521D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648791 21.960532 2 (T2)--O -10.414347 15.884878 3 (T2)--O -10.414347 15.884878 4 (T2)--O -10.414347 15.884878 5 (A1)--O -10.414328 15.880947 6 (A1)--O -1.196450 1.779428 7 (T2)--O -0.925558 1.425098 8 (T2)--O -0.925558 1.425098 9 (T2)--O -0.925558 1.425098 10 (A1)--O -0.807452 1.477513 11 (T2)--O -0.698957 1.209785 12 (T2)--O -0.698957 1.209785 13 (T2)--O -0.698957 1.209785 14 (E)--O -0.622475 1.005202 15 (E)--O -0.622475 1.005202 16 (T1)--O -0.580351 1.123508 17 (T1)--O -0.580351 1.123508 18 (T1)--O -0.580351 1.123508 19 (T2)--O -0.579341 1.322462 20 (T2)--O -0.579341 1.322462 21 (T2)--O -0.579341 1.322462 22 (A1)--V -0.133030 1.097687 23 (A1)--V -0.068621 1.894076 24 (T2)--V -0.066630 1.237049 25 (T2)--V -0.066630 1.237049 26 (T2)--V -0.066630 1.237049 27 (T2)--V -0.026308 1.422839 28 (T2)--V -0.026308 1.422839 29 (T2)--V -0.026308 1.422839 30 (E)--V -0.011612 0.925579 31 (E)--V -0.011612 0.925579 32 (T2)--V -0.004265 1.250793 33 (T2)--V -0.004265 1.250793 34 (T2)--V -0.004265 1.250793 35 (T1)--V 0.038871 1.082421 36 (T1)--V 0.038871 1.082421 37 (T1)--V 0.038871 1.082421 38 (T2)--V 0.291652 1.860729 39 (T2)--V 0.291652 1.860729 40 (T2)--V 0.291652 1.860729 41 (E)--V 0.296791 1.612213 42 (E)--V 0.296791 1.612213 43 (A1)--V 0.371309 2.562016 44 (T2)--V 0.448412 1.799395 45 (T2)--V 0.448412 1.799395 46 (T2)--V 0.448412 1.799395 47 (T2)--V 0.548248 2.690304 48 (T2)--V 0.548248 2.690304 49 (T2)--V 0.548248 2.690304 50 (T1)--V 0.624782 2.184438 51 (T1)--V 0.624782 2.184438 52 (T1)--V 0.624782 2.184438 53 (T1)--V 0.678522 2.039088 54 (T1)--V 0.678522 2.039088 55 (T1)--V 0.678522 2.039088 56 (A1)--V 0.679661 2.465415 57 (A1)--V 0.730012 2.008323 58 (T2)--V 0.731164 2.542707 59 (T2)--V 0.731164 2.542707 60 (T2)--V 0.731164 2.542707 61 (E)--V 0.738260 2.409676 62 (E)--V 0.738260 2.409676 63 (T2)--V 0.779161 2.514995 64 (T2)--V 0.779161 2.514995 65 (T2)--V 0.779161 2.514995 66 (E)--V 1.035888 2.366827 67 (E)--V 1.035888 2.366827 68 (T2)--V 1.274977 2.475909 69 (T2)--V 1.274977 2.475909 70 (T2)--V 1.274977 2.475909 71 (T1)--V 1.302863 2.559952 72 (T1)--V 1.302863 2.559952 73 (T1)--V 1.302863 2.559952 74 (A1)--V 1.588179 3.270550 75 (T2)--V 1.618808 3.118499 76 (T2)--V 1.618808 3.118499 77 (T2)--V 1.618808 3.118499 78 (E)--V 1.639066 2.948524 79 (E)--V 1.639066 2.948524 80 (T2)--V 1.692784 3.372441 81 (T2)--V 1.692784 3.372441 82 (T2)--V 1.692784 3.372441 83 (T1)--V 1.822236 2.892497 84 (T1)--V 1.822236 2.892497 85 (T1)--V 1.822236 2.892497 86 (A2)--V 1.836579 2.834243 87 (T2)--V 1.868543 3.234773 88 (T2)--V 1.868543 3.234773 89 (T2)--V 1.868543 3.234773 90 (A1)--V 1.905992 3.698824 91 (T1)--V 1.913164 3.202428 92 (T1)--V 1.913164 3.202428 93 (T1)--V 1.913164 3.202428 94 (E)--V 1.923596 3.138769 95 (E)--V 1.923596 3.138769 96 (T2)--V 2.104977 3.465543 97 (T2)--V 2.104977 3.465543 98 (T2)--V 2.104977 3.465543 99 (T1)--V 2.218242 3.347400 100 (T1)--V 2.218242 3.347400 101 (T1)--V 2.218242 3.347400 102 (E)--V 2.407257 3.679690 103 (E)--V 2.407257 3.679690 104 (T2)--V 2.441403 3.627585 105 (T2)--V 2.441403 3.627585 106 (T2)--V 2.441403 3.627585 107 (A1)--V 2.472300 3.568604 108 (T2)--V 2.478357 3.769428 109 (T2)--V 2.478357 3.769428 110 (T2)--V 2.478357 3.769428 111 (T1)--V 2.664067 3.788433 112 (T1)--V 2.664067 3.788433 113 (T1)--V 2.664067 3.788433 114 (E)--V 2.712664 4.020614 115 (E)--V 2.712664 4.020614 116 (T2)--V 2.752741 4.201753 117 (T2)--V 2.752741 4.201753 118 (T2)--V 2.752741 4.201753 119 (A1)--V 2.959847 4.909476 120 (T2)--V 3.037624 4.951403 121 (T2)--V 3.037624 4.951403 122 (T2)--V 3.037624 4.951403 123 (T1)--V 3.205220 5.056630 124 (T1)--V 3.205220 5.056630 125 (T1)--V 3.205220 5.056630 126 (T2)--V 3.233270 5.099064 127 (T2)--V 3.233270 5.099064 128 (T2)--V 3.233270 5.099064 129 (E)--V 3.324476 5.147122 130 (E)--V 3.324476 5.147122 131 (A1)--V 3.963220 10.541111 132 (A1)--V 4.311301 10.095491 133 (T2)--V 4.331741 10.115404 134 (T2)--V 4.331741 10.115404 135 (T2)--V 4.331741 10.115404 Total kinetic energy from orbitals= 2.120120230723D+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)]+ energy 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 0.48242 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 1.85425 15 C 1 dz2 Ryd( 3d) 0.00017 1.85425 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 4.13160 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 1.85425 45 C 5 dz2 Ryd( 3d) 0.00017 1.85425 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 4.13160 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 1.85425 75 C 9 dz2 Ryd( 3d) 0.00017 1.85425 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 N 13 S Cor( 1S) 1.99950 -14.47973 92 N 13 S Val( 2S) 1.25379 -0.81910 93 N 13 S Ryd( 3S) 0.00062 1.57278 94 N 13 S Ryd( 4S) 0.00000 3.84420 95 N 13 px Val( 2p) 1.34530 -0.49708 96 N 13 px Ryd( 3p) 0.00024 0.77520 97 N 13 py Val( 2p) 1.34530 -0.49708 98 N 13 py Ryd( 3p) 0.00024 0.77520 99 N 13 pz Val( 2p) 1.34530 -0.49708 100 N 13 pz Ryd( 3p) 0.00024 0.77520 101 N 13 dxy Ryd( 3d) 0.00106 2.14135 102 N 13 dxz Ryd( 3d) 0.00106 2.14135 103 N 13 dyz Ryd( 3d) 0.00106 2.14135 104 N 13 dx2y2 Ryd( 3d) 0.00070 1.71279 105 N 13 dz2 Ryd( 3d) 0.00070 1.71279 106 C 14 S Cor( 1S) 1.99947 -10.29165 107 C 14 S Val( 2S) 1.11518 -0.47638 108 C 14 S Ryd( 3S) 0.00132 1.10846 109 C 14 S Ryd( 4S) 0.00001 4.13160 110 C 14 px Val( 2p) 1.11809 -0.28836 111 C 14 px Ryd( 3p) 0.00313 0.48242 112 C 14 py Val( 2p) 1.11809 -0.28836 113 C 14 py Ryd( 3p) 0.00313 0.48242 114 C 14 pz Val( 2p) 1.11809 -0.28836 115 C 14 pz Ryd( 3p) 0.00313 0.48242 116 C 14 dxy Ryd( 3d) 0.00114 2.26507 117 C 14 dxz Ryd( 3d) 0.00114 2.26507 118 C 14 dyz Ryd( 3d) 0.00114 2.26507 119 C 14 dx2y2 Ryd( 3d) 0.00017 1.85425 120 C 14 dz2 Ryd( 3d) 0.00017 1.85425 121 H 15 S Val( 1S) 0.72994 -0.09193 122 H 15 S Ryd( 2S) 0.00050 0.47457 123 H 15 px Ryd( 2p) 0.00019 2.37456 124 H 15 py Ryd( 2p) 0.00019 2.37456 125 H 15 pz Ryd( 2p) 0.00012 2.35341 126 H 16 S Val( 1S) 0.72994 -0.09193 127 H 16 S Ryd( 2S) 0.00050 0.47457 128 H 16 px Ryd( 2p) 0.00012 2.35341 129 H 16 py Ryd( 2p) 0.00019 2.37456 130 H 16 pz Ryd( 2p) 0.00019 2.37456 131 H 17 S Val( 1S) 0.72994 -0.09193 132 H 17 S Ryd( 2S) 0.00050 0.47457 133 H 17 px Ryd( 2p) 0.00019 2.37456 134 H 17 py Ryd( 2p) 0.00012 2.35341 135 H 17 pz Ryd( 2p) 0.00019 2.37456 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 N 13 -0.29509 1.99950 5.28968 0.00591 7.29509 C 14 -0.48340 1.99947 4.46944 0.01450 6.48340 H 15 0.26906 0.00000 0.72994 0.00100 0.73094 H 16 0.26906 0.00000 0.72994 0.00100 0.73094 H 17 0.26906 0.00000 0.72994 0.00100 0.73094 ======================================================================= * 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) N 13 [core]2S( 1.25)2p( 4.04) C 14 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 15 1S( 0.73) H 16 1S( 0.73) H 17 1S( 0.73) 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 0.4844 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 13 ( 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 13 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 13 ( 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 13 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 13 ( 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 13 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. (1.98452) BD ( 1) N 13 - C 14 ( 66.35%) 0.8146* N 13 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 ( 33.65%) 0.5801* C 14 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 14. (1.99118) BD ( 1) C 14 - H 15 ( 63.47%) 0.7967* C 14 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 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 14 - H 16 ( 63.47%) 0.7967* C 14 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 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 16. (1.99118) BD ( 1) C 14 - H 17 ( 63.47%) 0.7967* C 14 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 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 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. (1.99950) CR ( 1) N 13 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 21. (1.99946) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) 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. (0.00050) 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 -0.0759 -0.0759 0.0759 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 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%)d50.69( 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. (0.00070) RY*( 1) N 13 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 89. (0.00070) RY*( 2) N 13 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 90. (0.00062) RY*( 3) N 13 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 91. (0.00058) RY*( 4) N 13 s( 0.00%)p 1.00( 5.73%)d16.47( 94.27%) 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 92. (0.00058) RY*( 5) N 13 s( 0.00%)p 1.00( 5.73%)d16.47( 94.27%) 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 93. (0.00058) RY*( 6) N 13 s( 0.00%)p 1.00( 5.73%)d16.47( 94.27%) 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 94. (0.00022) RY*( 7) N 13 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 0.2384 0.0000 0.0000 0.0000 0.0000 95. (0.00022) RY*( 8) N 13 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 0.2384 0.0000 0.0000 96. (0.00022) RY*( 9) N 13 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 0.2384 0.0000 0.0000 0.0000 97. (0.00000) RY*(10) N 13 s(100.00%) 98. (0.00304) RY*( 1) C 14 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 99. (0.00304) RY*( 2) C 14 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 100. (0.00145) RY*( 3) C 14 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 101. (0.00027) RY*( 4) C 14 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 102. (0.00001) RY*( 5) C 14 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 103. (0.00001) RY*( 6) C 14 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 104. (0.00001) RY*( 7) C 14 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 105. (0.00001) RY*( 8) C 14 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 106. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 107. (0.00000) RY*(10) C 14 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 108. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 0.0293 0.0203 109. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 112. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0203 0.0293 -0.0293 113. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 116. (0.00050) RY*( 1) H 17 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 -0.0203 -0.0293 117. (0.00006) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 17 s( 0.26%)p99.99( 99.74%) 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. (0.01803) BD*( 1) C 1 - N 13 ( 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 13 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. (0.01803) BD*( 1) C 5 - N 13 ( 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 13 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. (0.01803) BD*( 1) C 9 - N 13 ( 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 13 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. (0.01803) BD*( 1) N 13 - C 14 ( 33.65%) 0.5801* N 13 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 ( 66.35%) -0.8146* C 14 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 133. (0.00459) BD*( 1) C 14 - H 15 ( 36.53%) 0.6044* C 14 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 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 14 - H 16 ( 36.53%) 0.6044* C 14 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 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 135. (0.00459) BD*( 1) C 14 - H 17 ( 36.53%) 0.6044* C 14 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 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 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 13 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 9 - N 13 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /132. BD*( 1) N 13 - C 14 2.62 0.77 0.040 4. BD ( 1) C 1 - N 13 / 45. RY*( 2) C 5 1.28 1.60 0.040 4. BD ( 1) C 1 - N 13 / 66. RY*( 1) C 9 0.98 1.60 0.035 4. BD ( 1) C 1 - N 13 / 98. RY*( 1) C 14 0.94 1.60 0.035 4. BD ( 1) C 1 - N 13 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 13 /127. BD*( 1) C 5 - N 13 0.66 0.97 0.023 4. BD ( 1) C 1 - N 13 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 4. BD ( 1) C 1 - N 13 /131. BD*( 1) C 9 - N 13 0.66 0.97 0.023 4. BD ( 1) C 1 - N 13 /132. BD*( 1) N 13 - C 14 0.66 0.97 0.023 4. BD ( 1) C 1 - N 13 /135. BD*( 1) C 14 - H 17 1.08 1.18 0.032 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 9 - N 13 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 13 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /132. BD*( 1) N 13 - C 14 2.62 0.77 0.040 8. BD ( 1) C 5 - N 13 / 23. RY*( 2) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 13 / 66. RY*( 1) C 9 0.94 1.60 0.035 8. BD ( 1) C 5 - N 13 / 98. RY*( 1) C 14 0.98 1.60 0.035 8. BD ( 1) C 5 - N 13 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 8. BD ( 1) C 5 - N 13 /123. BD*( 1) C 1 - N 13 0.66 0.97 0.023 8. BD ( 1) C 5 - N 13 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 8. BD ( 1) C 5 - N 13 /131. BD*( 1) C 9 - N 13 0.66 0.97 0.023 8. BD ( 1) C 5 - N 13 /132. BD*( 1) N 13 - C 14 0.66 0.97 0.023 8. BD ( 1) C 5 - N 13 /134. BD*( 1) C 14 - H 16 1.08 1.18 0.032 9. BD ( 1) C 9 - H 10 /123. BD*( 1) C 1 - N 13 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - N 13 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /132. BD*( 1) N 13 - C 14 2.62 0.77 0.040 12. BD ( 1) C 9 - N 13 / 22. RY*( 1) C 1 0.98 1.60 0.035 12. BD ( 1) C 9 - N 13 / 44. RY*( 1) C 5 0.94 1.60 0.035 12. BD ( 1) C 9 - N 13 / 99. RY*( 2) C 14 1.28 1.60 0.040 12. BD ( 1) C 9 - N 13 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 12. BD ( 1) C 9 - N 13 /123. BD*( 1) C 1 - N 13 0.66 0.97 0.023 12. BD ( 1) C 9 - N 13 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 12. BD ( 1) C 9 - N 13 /127. BD*( 1) C 5 - N 13 0.66 0.97 0.023 12. BD ( 1) C 9 - N 13 /132. BD*( 1) N 13 - C 14 0.66 0.97 0.023 12. BD ( 1) C 9 - N 13 /133. BD*( 1) C 14 - H 15 1.08 1.18 0.032 13. BD ( 1) N 13 - C 14 / 22. RY*( 1) C 1 0.94 1.60 0.035 13. BD ( 1) N 13 - C 14 / 44. RY*( 1) C 5 0.98 1.60 0.035 13. BD ( 1) N 13 - C 14 / 67. RY*( 2) C 9 1.28 1.60 0.040 13. BD ( 1) N 13 - C 14 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 13. BD ( 1) N 13 - C 14 /123. BD*( 1) C 1 - N 13 0.66 0.97 0.023 13. BD ( 1) N 13 - C 14 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 13. BD ( 1) N 13 - C 14 /127. BD*( 1) C 5 - N 13 0.66 0.97 0.023 13. BD ( 1) N 13 - C 14 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 13. BD ( 1) N 13 - C 14 /131. BD*( 1) C 9 - N 13 0.66 0.97 0.023 14. BD ( 1) C 14 - H 15 /131. BD*( 1) C 9 - N 13 2.62 0.77 0.040 15. BD ( 1) C 14 - H 16 /127. BD*( 1) C 5 - N 13 2.62 0.77 0.040 16. BD ( 1) C 14 - H 17 /123. BD*( 1) C 1 - N 13 2.62 0.77 0.040 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) N 13 / 24. RY*( 3) C 1 0.77 15.39 0.097 20. CR ( 1) N 13 / 46. RY*( 3) C 5 0.77 15.39 0.097 20. CR ( 1) N 13 / 68. RY*( 3) C 9 0.77 15.39 0.097 20. CR ( 1) N 13 /100. RY*( 3) C 14 0.77 15.39 0.097 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.53 10.76 0.067 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.53 10.76 0.067 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 -0.71141 127(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71141 131(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71141 132(v) 4. BD ( 1) C 1 - N 13 1.98452 -0.90687 45(v),125(v),128(v),135(v) 66(v),98(v),127(g),131(g) 132(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71141 131(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71141 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71141 132(v) 8. BD ( 1) C 5 - N 13 1.98452 -0.90687 23(v),120(v),129(v),134(v) 98(v),66(v),123(g),131(g) 132(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71141 123(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71141 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71141 132(v) 12. BD ( 1) C 9 - N 13 1.98452 -0.90687 99(v),121(v),124(v),133(v) 22(v),44(v),123(g),127(g) 132(g) 13. BD ( 1) N 13 - C 14 1.98452 -0.90687 67(v),122(v),126(v),130(v) 44(v),22(v),123(g),127(g) 131(g) 14. BD ( 1) C 14 - H 15 1.99118 -0.71141 131(v) 15. BD ( 1) C 14 - H 16 1.99118 -0.71141 127(v) 16. BD ( 1) C 14 - H 17 1.99118 -0.71141 123(v) 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) N 13 1.99950 -14.47987 24(v),46(v),68(v),100(v) 21. CR ( 1) C 14 1.99946 -10.29151 108(v),112(v),116(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 0.91452 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 2.15990 29. RY*( 8) C 1 0.00001 1.83154 30. RY*( 9) C 1 0.00001 1.83152 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 2.17029 34. RY*( 3) H 2 0.00005 2.15983 35. RY*( 4) H 2 0.00000 2.77209 36. RY*( 1) H 3 0.00050 0.46985 37. RY*( 2) H 3 0.00006 2.17029 38. RY*( 3) H 3 0.00005 2.15983 39. RY*( 4) H 3 0.00000 2.77209 40. RY*( 1) H 4 0.00050 0.46985 41. RY*( 2) H 4 0.00006 2.17029 42. RY*( 3) H 4 0.00005 2.15983 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 0.91452 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 2.15990 51. RY*( 8) C 5 0.00001 1.83154 52. RY*( 9) C 5 0.00001 1.83152 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 2.17029 56. RY*( 3) H 6 0.00005 2.15983 57. RY*( 4) H 6 0.00000 2.77209 58. RY*( 1) H 7 0.00050 0.46985 59. RY*( 2) H 7 0.00006 2.17029 60. RY*( 3) H 7 0.00005 2.15983 61. RY*( 4) H 7 0.00000 2.77209 62. RY*( 1) H 8 0.00050 0.46985 63. RY*( 2) H 8 0.00006 2.17029 64. RY*( 3) H 8 0.00005 2.15983 65. RY*( 4) H 8 0.00000 2.77209 66. RY*( 1) C 9 0.00304 0.69104 67. RY*( 2) C 9 0.00304 0.69104 68. RY*( 3) C 9 0.00145 0.91452 69. RY*( 4) C 9 0.00027 0.83223 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 1.83154 74. RY*( 9) C 9 0.00001 1.83152 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 2.17029 78. RY*( 3) H 10 0.00005 2.15983 79. RY*( 4) H 10 0.00000 2.77209 80. RY*( 1) H 11 0.00050 0.46985 81. RY*( 2) H 11 0.00006 2.17029 82. RY*( 3) H 11 0.00005 2.15983 83. RY*( 4) H 11 0.00000 2.77209 84. RY*( 1) H 12 0.00050 0.46985 85. RY*( 2) H 12 0.00006 2.17029 86. RY*( 3) H 12 0.00005 2.15983 87. RY*( 4) H 12 0.00000 2.77209 88. RY*( 1) N 13 0.00070 1.71279 89. RY*( 2) N 13 0.00070 1.71279 90. RY*( 3) N 13 0.00062 1.57248 91. RY*( 4) N 13 0.00058 2.12458 92. RY*( 5) N 13 0.00058 2.12458 93. RY*( 6) N 13 0.00058 2.12458 94. RY*( 7) N 13 0.00022 0.78971 95. RY*( 8) N 13 0.00022 0.78971 96. RY*( 9) N 13 0.00022 0.78971 97. RY*( 10) N 13 0.00000 3.84420 98. RY*( 1) C 14 0.00304 0.69104 99. RY*( 2) C 14 0.00304 0.69104 100. RY*( 3) C 14 0.00145 0.91452 101. RY*( 4) C 14 0.00027 0.83223 102. RY*( 5) C 14 0.00001 2.16128 103. RY*( 6) C 14 0.00001 2.16118 104. RY*( 7) C 14 0.00001 2.15990 105. RY*( 8) C 14 0.00001 1.83154 106. RY*( 9) C 14 0.00001 1.83152 107. RY*( 10) C 14 0.00000 3.88480 108. RY*( 1) H 15 0.00050 0.46985 109. RY*( 2) H 15 0.00006 2.17029 110. RY*( 3) H 15 0.00005 2.15983 111. RY*( 4) H 15 0.00000 2.77209 112. RY*( 1) H 16 0.00050 0.46985 113. RY*( 2) H 16 0.00006 2.17029 114. RY*( 3) H 16 0.00005 2.15983 115. RY*( 4) H 16 0.00000 2.77209 116. RY*( 1) H 17 0.00050 0.46985 117. RY*( 2) H 17 0.00006 2.17029 118. RY*( 3) H 17 0.00005 2.15983 119. RY*( 4) H 17 0.00000 2.77209 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 13 0.01803 0.06155 124. BD*( 1) C 5 - H 6 0.00459 0.27782 125. BD*( 1) C 5 - H 7 0.00459 0.27782 126. BD*( 1) C 5 - H 8 0.00459 0.27782 127. BD*( 1) C 5 - N 13 0.01803 0.06155 128. BD*( 1) C 9 - H 10 0.00459 0.27782 129. BD*( 1) C 9 - H 11 0.00459 0.27782 130. BD*( 1) C 9 - H 12 0.00459 0.27782 131. BD*( 1) C 9 - N 13 0.01803 0.06155 132. BD*( 1) N 13 - C 14 0.01803 0.06155 133. BD*( 1) C 14 - H 15 0.00459 0.27782 134. BD*( 1) C 14 - H 16 0.00459 0.27782 135. BD*( 1) C 14 - H 17 0.00459 0.27782 ------------------------------- 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-LAP86|SP|RB3LYP|6-31G(d,p)|C4H12N1(1+)|PK18 11|18-Nov-2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int=ultrafine scf=conver=9||[N(CH3)4)]+ energy||1,1|C,0,0.871472,0.871 472,0.871472|H,0,1.496306,1.496306,0.233014|H,0,0.233014,1.496306,1.49 6306|H,0,1.496306,0.233014,1.496306|C,0,-0.871472,-0.871472,0.871472|H ,0,-1.496306,-0.233014,1.496306|H,0,-1.496306,-1.496306,0.233014|H,0,- 0.233014,-1.496306,1.496306|C,0,0.871472,-0.871472,-0.871472|H,0,0.233 014,-1.496306,-1.496306|H,0,1.496306,-0.233014,-1.496306|H,0,1.496306, -1.496306,-0.233014|N,0,0.,0.,0.|C,0,-0.871472,0.871472,-0.871472|H,0, -1.496306,1.496306,-0.233014|H,0,-0.233014,1.496306,-1.496306|H,0,-1.4 96306,0.233014,-1.496306||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.|P G=TD [O(N1),4C3(C1),6SGD(H2)]||@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 16:05:30 2013.