Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/101031/Gau-4699.inp" -scrdir="/home/scan-user-1/run/101031/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4700. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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: ES64L-G09RevD.01 24-Apr-2013 20-Oct-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8129346.cx1b/rwf ---------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 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=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ----------- NMe4 Energy ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0. 0. 0. C -0.87147 -0.87147 0.87147 C 0.87147 0.87147 0.87147 C 0.87147 -0.87147 -0.87147 C -0.87147 0.87147 -0.87147 H 0.23305 1.49632 1.49632 H 1.49632 0.23305 1.49632 H 1.49632 1.49632 0.23305 H -1.49632 1.49632 -0.23305 H -0.23305 1.49632 -1.49632 H -1.49632 0.23305 -1.49632 H 1.49632 -0.23305 -1.49632 H 1.49632 -1.49632 -0.23305 H 0.23305 -1.49632 -1.49632 H -1.49632 -0.23305 1.49632 H -1.49632 -1.49632 0.23305 H -0.23305 -1.49632 1.49632 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 -0.871468 -0.871468 0.871468 3 6 0 0.871468 0.871468 0.871468 4 6 0 0.871468 -0.871468 -0.871468 5 6 0 -0.871468 0.871468 -0.871468 6 1 0 0.233052 1.496322 1.496322 7 1 0 1.496322 0.233052 1.496322 8 1 0 1.496322 1.496322 0.233052 9 1 0 -1.496322 1.496322 -0.233052 10 1 0 -0.233052 1.496322 -1.496322 11 1 0 -1.496322 0.233052 -1.496322 12 1 0 1.496322 -0.233052 -1.496322 13 1 0 1.496322 -1.496322 -0.233052 14 1 0 0.233052 -1.496322 -1.496322 15 1 0 -1.496322 -0.233052 1.496322 16 1 0 -1.496322 -1.496322 0.233052 17 1 0 -0.233052 -1.496322 1.496322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509427 0.000000 3 C 1.509427 2.464884 0.000000 4 C 1.509427 2.464884 2.464884 0.000000 5 C 1.509427 2.464884 2.464884 2.464884 0.000000 6 H 2.128914 2.686417 1.090165 3.408876 2.686417 7 H 2.128914 2.686417 1.090165 2.686417 3.408876 8 H 2.128914 3.408876 1.090165 2.686417 2.686417 9 H 2.128914 2.686417 2.686417 3.408876 1.090165 10 H 2.128914 3.408876 2.686417 2.686417 1.090165 11 H 2.128914 2.686417 3.408876 2.686417 1.090165 12 H 2.128914 3.408876 2.686417 1.090165 2.686417 13 H 2.128914 2.686417 2.686417 1.090165 3.408876 14 H 2.128914 2.686417 3.408876 1.090165 2.686417 15 H 2.128914 1.090165 2.686417 3.408876 2.686417 16 H 2.128914 1.090165 3.408876 2.686417 2.686417 17 H 2.128914 1.090165 2.686417 2.686417 3.408876 6 7 8 9 10 6 H 0.000000 7 H 1.786534 0.000000 8 H 1.786534 1.786534 0.000000 9 H 2.445704 3.680014 3.028725 0.000000 10 H 3.028725 3.680014 2.445704 1.786534 0.000000 11 H 3.680014 4.232238 3.680014 1.786534 1.786534 12 H 3.680014 3.028725 2.445704 3.680014 2.445704 13 H 3.680014 2.445704 3.028725 4.232238 3.680014 14 H 4.232238 3.680014 3.680014 3.680014 3.028725 15 H 2.445704 3.028725 3.680014 2.445704 3.680014 16 H 3.680014 3.680014 4.232238 3.028725 3.680014 17 H 3.028725 2.445704 3.680014 3.680014 4.232238 11 12 13 14 15 11 H 0.000000 12 H 3.028725 0.000000 13 H 3.680014 1.786534 0.000000 14 H 2.445704 1.786534 1.786534 0.000000 15 H 3.028725 4.232238 3.680014 3.680014 0.000000 16 H 2.445704 3.680014 3.028725 2.445704 1.786534 17 H 3.680014 3.680014 2.445704 3.028725 1.786534 16 17 16 H 0.000000 17 H 1.786534 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 7 0 0.000000 0.000000 0.000000 2 6 0 -0.871468 -0.871468 0.871468 3 6 0 0.871468 0.871468 0.871468 4 6 0 0.871468 -0.871468 -0.871468 5 6 0 -0.871468 0.871468 -0.871468 6 1 0 0.233052 1.496322 1.496322 7 1 0 1.496322 0.233052 1.496322 8 1 0 1.496322 1.496322 0.233052 9 1 0 -1.496322 1.496322 -0.233052 10 1 0 -0.233052 1.496322 -1.496322 11 1 0 -1.496322 0.233052 -1.496322 12 1 0 1.496322 -0.233052 -1.496322 13 1 0 1.496322 -1.496322 -0.233052 14 1 0 0.233052 -1.496322 -1.496322 15 1 0 -1.496322 -0.233052 1.496322 16 1 0 -1.496322 -1.496322 0.233052 17 1 0 -0.233052 -1.496322 1.496322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174529 4.6174529 4.6174529 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 213.0903841375 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778489. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181326662 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -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 -- -14.64880 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19646 -0.92556 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69897 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13306 -0.06863 -0.06662 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02632 -0.02632 -0.02632 -0.01163 -0.01163 Alpha virt. eigenvalues -- -0.00427 -0.00427 -0.00427 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29160 0.29160 0.29160 0.29675 Alpha virt. eigenvalues -- 0.29675 0.37127 0.44841 0.44841 0.44841 Alpha virt. eigenvalues -- 0.54821 0.54821 0.54821 0.62479 0.62479 Alpha virt. eigenvalues -- 0.62479 0.67852 0.67852 0.67852 0.67962 Alpha virt. eigenvalues -- 0.72996 0.73114 0.73114 0.73114 0.73824 Alpha virt. eigenvalues -- 0.73824 0.77916 0.77916 0.77916 1.03589 Alpha virt. eigenvalues -- 1.03589 1.27496 1.27496 1.27496 1.30286 Alpha virt. eigenvalues -- 1.30286 1.30286 1.58814 1.61880 1.61880 Alpha virt. eigenvalues -- 1.61880 1.63902 1.63902 1.69271 1.69271 Alpha virt. eigenvalues -- 1.69271 1.82225 1.82225 1.82225 1.83659 Alpha virt. eigenvalues -- 1.86853 1.86853 1.86853 1.90598 1.91319 Alpha virt. eigenvalues -- 1.91319 1.91319 1.92361 1.92361 2.10496 Alpha virt. eigenvalues -- 2.10496 2.10496 2.21822 2.21822 2.21822 Alpha virt. eigenvalues -- 2.40722 2.40722 2.44141 2.44141 2.44141 Alpha virt. eigenvalues -- 2.47235 2.47838 2.47838 2.47838 2.66408 Alpha virt. eigenvalues -- 2.66408 2.66408 2.71266 2.71266 2.75275 Alpha virt. eigenvalues -- 2.75275 2.75275 2.95983 3.03761 3.03761 Alpha virt. eigenvalues -- 3.03761 3.20524 3.20524 3.20524 3.23325 Alpha virt. eigenvalues -- 3.23325 3.23325 3.32449 3.32449 3.96312 Alpha virt. eigenvalues -- 4.31129 4.33172 4.33172 4.33172 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64880 -10.41436 -10.41436 -10.41436 -10.41434 1 1 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 2 2S 0.03465 0.00000 0.00000 0.00000 0.00050 3 2PX 0.00000 -0.00002 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 6 3S 0.00362 0.00000 0.00000 0.00000 0.00109 7 3PX 0.00000 -0.00068 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.00068 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00068 0.00000 10 4XX -0.00835 0.00000 0.00000 0.00000 -0.00024 11 4YY -0.00835 0.00000 0.00000 0.00000 -0.00024 12 4ZZ -0.00835 0.00000 0.00000 0.00000 -0.00024 13 4XY 0.00000 0.00000 0.00000 -0.00034 0.00000 14 4XZ 0.00000 0.00000 0.00034 0.00000 0.00000 15 4YZ 0.00000 0.00034 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 17 2S -0.00003 0.02514 0.02514 0.02514 0.02434 18 2PX 0.00016 0.00037 0.00021 0.00021 0.00021 19 2PY 0.00016 0.00021 0.00037 0.00021 0.00021 20 2PZ -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 21 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 22 3PX -0.00004 -0.00160 -0.00002 -0.00002 0.00018 23 3PY -0.00004 -0.00002 -0.00160 -0.00002 0.00018 24 3PZ 0.00004 0.00002 0.00002 0.00160 -0.00018 25 4XX 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 26 4YY 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 27 4ZZ 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 28 4XY 0.00010 -0.00008 -0.00008 0.00003 0.00001 29 4XZ -0.00010 0.00008 -0.00003 0.00008 -0.00001 30 4YZ -0.00010 -0.00003 0.00008 0.00008 -0.00001 31 3 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 0.00037 -0.00021 -0.00021 35 2PZ -0.00016 0.00021 0.00021 -0.00037 -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 -0.00160 0.00002 -0.00018 39 3PZ 0.00004 -0.00002 -0.00002 0.00160 -0.00018 40 4XX 0.00010 0.00445 0.00436 -0.00436 -0.00457 41 4YY 0.00010 0.00436 0.00445 -0.00436 -0.00457 42 4ZZ 0.00010 0.00436 0.00436 -0.00445 -0.00457 43 4XY 0.00010 0.00008 0.00008 0.00003 0.00001 44 4XZ 0.00010 0.00008 -0.00003 -0.00008 0.00001 45 4YZ 0.00010 -0.00003 0.00008 -0.00008 0.00001 46 4 C 1S 0.00000 -0.49653 0.49653 -0.49653 0.49637 47 2S -0.00003 -0.02514 0.02514 -0.02514 0.02434 48 2PX -0.00016 0.00037 -0.00021 0.00021 -0.00021 49 2PY 0.00016 -0.00021 0.00037 -0.00021 0.00021 50 2PZ 0.00016 -0.00021 0.00021 -0.00037 0.00021 51 3S -0.00017 0.00866 -0.00866 0.00866 -0.00552 52 3PX 0.00004 -0.00160 0.00002 -0.00002 -0.00018 53 3PY -0.00004 0.00002 -0.00160 0.00002 0.00018 54 3PZ -0.00004 0.00002 -0.00002 0.00160 0.00018 55 4XX 0.00010 0.00445 -0.00436 0.00436 -0.00457 56 4YY 0.00010 0.00436 -0.00445 0.00436 -0.00457 57 4ZZ 0.00010 0.00436 -0.00436 0.00445 -0.00457 58 4XY -0.00010 -0.00008 0.00008 0.00003 -0.00001 59 4XZ -0.00010 -0.00008 -0.00003 -0.00008 -0.00001 60 4YZ 0.00010 -0.00003 -0.00008 0.00008 0.00001 61 5 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 0.00037 0.00021 -0.00021 65 2PZ 0.00016 0.00021 -0.00021 -0.00037 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 -0.00160 -0.00002 -0.00018 69 3PZ -0.00004 -0.00002 0.00002 0.00160 0.00018 70 4XX 0.00010 -0.00445 0.00436 0.00436 -0.00457 71 4YY 0.00010 -0.00436 0.00445 0.00436 -0.00457 72 4ZZ 0.00010 -0.00436 0.00436 0.00445 -0.00457 73 4XY -0.00010 0.00008 -0.00008 0.00003 -0.00001 74 4XZ 0.00010 -0.00008 -0.00003 0.00008 0.00001 75 4YZ -0.00010 -0.00003 -0.00008 -0.00008 -0.00001 76 6 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 0.00002 0.00009 0.00004 80 3PZ 0.00004 -0.00002 -0.00009 -0.00002 0.00004 81 7 H 1S -0.00002 0.00006 -0.00014 -0.00006 -0.00015 82 2S -0.00004 -0.00096 -0.00196 0.00096 0.00108 83 3PX 0.00004 0.00002 -0.00002 0.00009 0.00004 84 3PY 0.00002 0.00008 0.00011 -0.00008 -0.00003 85 3PZ 0.00004 -0.00009 -0.00002 -0.00002 0.00004 86 8 H 1S -0.00002 0.00006 0.00006 0.00014 -0.00015 87 2S -0.00004 -0.00096 -0.00096 0.00196 0.00108 88 3PX 0.00004 0.00002 -0.00009 0.00002 0.00004 89 3PY 0.00004 -0.00009 0.00002 0.00002 0.00004 90 3PZ 0.00002 0.00008 0.00008 -0.00011 -0.00003 91 9 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 92 2S -0.00004 0.00096 -0.00096 -0.00196 0.00108 93 3PX -0.00004 0.00002 0.00009 0.00002 -0.00004 94 3PY 0.00004 0.00009 0.00002 -0.00002 0.00004 95 3PZ -0.00002 0.00008 -0.00008 -0.00011 0.00003 96 10 H 1S -0.00002 0.00014 0.00006 0.00006 -0.00015 97 2S -0.00004 0.00196 -0.00096 -0.00096 0.00108 98 3PX -0.00002 0.00011 -0.00008 -0.00008 0.00003 99 3PY 0.00004 0.00002 0.00002 -0.00009 0.00004 100 3PZ -0.00004 -0.00002 0.00009 -0.00002 -0.00004 101 11 H 1S -0.00002 -0.00006 -0.00014 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(T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.69271 1.69271 1.82225 1.82225 1.82225 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.58758 0.00000 0.00000 0.00000 4 2PY -0.58758 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 2.28058 0.00000 0.00000 0.00000 8 3PY 2.28058 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.13420 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.13420 0.00000 0.00000 0.00000 16 2 C 1S -0.01081 -0.01081 0.00000 0.00000 0.00000 17 2S 0.12542 0.12542 0.00000 0.00000 0.00000 18 2PX 0.14893 0.09139 0.00000 -0.03935 0.03935 19 2PY 0.09139 0.14893 0.03935 0.03935 0.00000 20 2PZ 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0.00000 74 4XZ 0.06262 -0.21913 0.06262 -0.14448 -0.14448 75 4YZ -0.06262 0.06262 -0.21913 0.00000 -0.14448 76 6 H 1S -0.01159 -0.01159 -0.01197 0.00000 0.03242 77 2S 0.04342 0.04342 -0.16274 0.00000 -0.31590 78 3PX -0.16427 -0.16427 0.07212 0.00000 0.22242 79 3PY -0.22428 -0.06530 0.05824 -0.11903 0.09612 80 3PZ -0.06530 -0.22428 0.05824 0.11903 0.20770 81 7 H 1S -0.01159 -0.01197 -0.01159 -0.03242 -0.03242 82 2S 0.04342 -0.16274 0.04342 0.31590 0.31590 83 3PX -0.22428 0.05824 -0.06530 -0.20770 -0.09612 84 3PY -0.16427 0.07212 -0.16427 -0.22242 -0.22242 85 3PZ -0.06530 0.05824 -0.22428 -0.09612 -0.20770 86 8 H 1S -0.01197 -0.01159 -0.01159 0.03242 0.00000 87 2S -0.16274 0.04342 0.04342 -0.31590 0.00000 88 3PX 0.05824 -0.22428 -0.06530 0.20770 0.11903 89 3PY 0.05824 -0.06530 -0.22428 0.09612 -0.11903 90 3PZ 0.07212 -0.16427 -0.16427 0.22242 0.00000 91 9 H 1S 0.01197 -0.01159 0.01159 -0.03242 0.00000 92 2S 0.16274 0.04342 -0.04342 0.31590 0.00000 93 3PX 0.05824 0.22428 -0.06530 0.20770 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0.00008 0.00000 0.00000 0.00000 134 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 16 H 1S 0.21393 127 2S 0.09195 0.10132 128 3PX 0.00000 0.00000 0.00026 129 3PY 0.00000 0.00000 0.00000 0.00026 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 131 17 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 132 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 133 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.21393 132 2S 0.09195 0.10132 133 3PX 0.00000 0.00000 0.00021 134 3PY 0.00000 0.00000 0.00000 0.00026 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 Gross orbital populations: 1 1 1 N 1S 1.99176 2 2S 0.77960 3 2PX 0.82470 4 2PY 0.82470 5 2PZ 0.82470 6 3S 0.88667 7 3PX 0.41438 8 3PY 0.41438 9 3PZ 0.41438 10 4XX -0.00508 11 4YY -0.00508 12 4ZZ -0.00508 13 4XY 0.01243 14 4XZ 0.01243 15 4YZ 0.01243 16 2 C 1S 1.99207 17 2S 0.69482 18 2PX 0.69695 19 2PY 0.69695 20 2PZ 0.69695 21 3S 0.60777 22 3PX 0.27018 23 3PY 0.27018 24 3PZ 0.27018 25 4XX -0.01203 26 4YY -0.01203 27 4ZZ -0.01203 28 4XY 0.01189 29 4XZ 0.01189 30 4YZ 0.01189 31 3 C 1S 1.99207 32 2S 0.69482 33 2PX 0.69695 34 2PY 0.69695 35 2PZ 0.69695 36 3S 0.60777 37 3PX 0.27018 38 3PY 0.27018 39 3PZ 0.27018 40 4XX -0.01203 41 4YY -0.01203 42 4ZZ -0.01203 43 4XY 0.01189 44 4XZ 0.01189 45 4YZ 0.01189 46 4 C 1S 1.99207 47 2S 0.69482 48 2PX 0.69695 49 2PY 0.69695 50 2PZ 0.69695 51 3S 0.60777 52 3PX 0.27018 53 3PY 0.27018 54 3PZ 0.27018 55 4XX -0.01203 56 4YY -0.01203 57 4ZZ -0.01203 58 4XY 0.01189 59 4XZ 0.01189 60 4YZ 0.01189 61 5 C 1S 1.99207 62 2S 0.69482 63 2PX 0.69695 64 2PY 0.69695 65 2PZ 0.69695 66 3S 0.60777 67 3PX 0.27018 68 3PY 0.27018 69 3PZ 0.27018 70 4XX -0.01203 71 4YY -0.01203 72 4ZZ -0.01203 73 4XY 0.01189 74 4XZ 0.01189 75 4YZ 0.01189 76 6 H 1S 0.52576 77 2S 0.28072 78 3PX 0.00345 79 3PY 0.00421 80 3PZ 0.00421 81 7 H 1S 0.52576 82 2S 0.28072 83 3PX 0.00421 84 3PY 0.00345 85 3PZ 0.00421 86 8 H 1S 0.52576 87 2S 0.28072 88 3PX 0.00421 89 3PY 0.00421 90 3PZ 0.00345 91 9 H 1S 0.52576 92 2S 0.28072 93 3PX 0.00421 94 3PY 0.00421 95 3PZ 0.00345 96 10 H 1S 0.52576 97 2S 0.28072 98 3PX 0.00345 99 3PY 0.00421 100 3PZ 0.00421 101 11 H 1S 0.52576 102 2S 0.28072 103 3PX 0.00421 104 3PY 0.00345 105 3PZ 0.00421 106 12 H 1S 0.52576 107 2S 0.28072 108 3PX 0.00421 109 3PY 0.00345 110 3PZ 0.00421 111 13 H 1S 0.52576 112 2S 0.28072 113 3PX 0.00421 114 3PY 0.00421 115 3PZ 0.00345 116 14 H 1S 0.52576 117 2S 0.28072 118 3PX 0.00345 119 3PY 0.00421 120 3PZ 0.00421 121 15 H 1S 0.52576 122 2S 0.28072 123 3PX 0.00421 124 3PY 0.00345 125 3PZ 0.00421 126 16 H 1S 0.52576 127 2S 0.28072 128 3PX 0.00421 129 3PY 0.00421 130 3PZ 0.00345 131 17 H 1S 0.52576 132 2S 0.28072 133 3PX 0.00345 134 3PY 0.00421 135 3PZ 0.00421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780707 0.240660 0.240660 0.240660 0.240660 -0.028836 2 C 0.240660 4.928664 -0.045900 -0.045900 -0.045900 -0.002990 3 C 0.240660 -0.045900 4.928664 -0.045900 -0.045900 0.390119 4 C 0.240660 -0.045900 -0.045900 4.928664 -0.045900 0.003862 5 C 0.240660 -0.045900 -0.045900 -0.045900 4.928664 -0.002990 6 H -0.028836 -0.002990 0.390119 0.003862 -0.002990 0.499870 7 H -0.028836 -0.002990 0.390119 -0.002990 0.003862 -0.023035 8 H -0.028836 0.003862 0.390119 -0.002990 -0.002990 -0.023035 9 H -0.028836 -0.002990 -0.002990 0.003862 0.390119 0.003156 10 H -0.028836 0.003862 -0.002990 -0.002990 0.390119 -0.000389 11 H -0.028836 -0.002990 0.003862 -0.002990 0.390119 0.000011 12 H -0.028836 0.003862 -0.002990 0.390119 -0.002990 0.000011 13 H -0.028836 -0.002990 -0.002990 0.390119 0.003862 0.000011 14 H -0.028836 -0.002990 0.003862 0.390119 -0.002990 -0.000192 15 H -0.028836 0.390119 -0.002990 0.003862 -0.002990 0.003156 16 H -0.028836 0.390119 0.003862 -0.002990 -0.002990 0.000011 17 H -0.028836 0.390119 -0.002990 -0.002990 0.003862 -0.000389 7 8 9 10 11 12 1 N -0.028836 -0.028836 -0.028836 -0.028836 -0.028836 -0.028836 2 C -0.002990 0.003862 -0.002990 0.003862 -0.002990 0.003862 3 C 0.390119 0.390119 -0.002990 -0.002990 0.003862 -0.002990 4 C -0.002990 -0.002990 0.003862 -0.002990 -0.002990 0.390119 5 C 0.003862 -0.002990 0.390119 0.390119 0.390119 -0.002990 6 H -0.023035 -0.023035 0.003156 -0.000389 0.000011 0.000011 7 H 0.499870 -0.023035 0.000011 0.000011 -0.000192 -0.000389 8 H -0.023035 0.499870 -0.000389 0.003156 0.000011 0.003156 9 H 0.000011 -0.000389 0.499870 -0.023035 -0.023035 0.000011 10 H 0.000011 0.003156 -0.023035 0.499870 -0.023035 0.003156 11 H -0.000192 0.000011 -0.023035 -0.023035 0.499870 -0.000389 12 H -0.000389 0.003156 0.000011 0.003156 -0.000389 0.499870 13 H 0.003156 -0.000389 -0.000192 0.000011 0.000011 -0.023035 14 H 0.000011 0.000011 0.000011 -0.000389 0.003156 -0.023035 15 H -0.000389 0.000011 0.003156 0.000011 -0.000389 -0.000192 16 H 0.000011 -0.000192 -0.000389 0.000011 0.003156 0.000011 17 H 0.003156 0.000011 0.000011 -0.000192 0.000011 0.000011 13 14 15 16 17 1 N -0.028836 -0.028836 -0.028836 -0.028836 -0.028836 2 C -0.002990 -0.002990 0.390119 0.390119 0.390119 3 C -0.002990 0.003862 -0.002990 0.003862 -0.002990 4 C 0.390119 0.390119 0.003862 -0.002990 -0.002990 5 C 0.003862 -0.002990 -0.002990 -0.002990 0.003862 6 H 0.000011 -0.000192 0.003156 0.000011 -0.000389 7 H 0.003156 0.000011 -0.000389 0.000011 0.003156 8 H -0.000389 0.000011 0.000011 -0.000192 0.000011 9 H -0.000192 0.000011 0.003156 -0.000389 0.000011 10 H 0.000011 -0.000389 0.000011 0.000011 -0.000192 11 H 0.000011 0.003156 -0.000389 0.003156 0.000011 12 H -0.023035 -0.023035 -0.000192 0.000011 0.000011 13 H 0.499870 -0.023035 0.000011 -0.000389 0.003156 14 H -0.023035 0.499870 0.000011 0.003156 -0.000389 15 H 0.000011 0.000011 0.499870 -0.023035 -0.023035 16 H -0.000389 0.003156 -0.023035 0.499870 -0.023035 17 H 0.003156 -0.000389 -0.023035 -0.023035 0.499870 Mulliken charges: 1 1 N -0.397310 2 C -0.195630 3 C -0.195630 4 C -0.195630 5 C -0.195630 6 H 0.181652 7 H 0.181652 8 H 0.181652 9 H 0.181652 10 H 0.181652 11 H 0.181652 12 H 0.181652 13 H 0.181652 14 H 0.181652 15 H 0.181652 16 H 0.181652 17 H 0.181652 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397310 2 C 0.349328 3 C 0.349328 4 C 0.349328 5 C 0.349328 Electronic spatial extent (au): = 447.1180 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= -25.8375 YY= -25.8375 ZZ= -25.8375 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= 0.9858 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0895 YYYY= -181.0895 ZZZZ= -181.0895 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9817 XXZZ= -53.9817 YYZZ= -53.9817 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130903841375D+02 E-N=-9.116408995810D+02 KE= 2.120116820366D+02 Symmetry A KE= 8.621751790672D+01 Symmetry B1 KE= 4.193138804328D+01 Symmetry B2 KE= 4.193138804328D+01 Symmetry B3 KE= 4.193138804328D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648801 21.960533 2 (T2)--O -10.414358 15.884880 3 (T2)--O -10.414358 15.884880 4 (T2)--O -10.414358 15.884880 5 (A1)--O -10.414340 15.880949 6 (A1)--O -1.196457 1.779418 7 (T2)--O -0.925560 1.425077 8 (T2)--O -0.925560 1.425077 9 (T2)--O -0.925560 1.425077 10 (A1)--O -0.807463 1.477493 11 (T2)--O -0.698969 1.209762 12 (T2)--O -0.698969 1.209762 13 (T2)--O -0.698969 1.209762 14 (E)--O -0.622475 1.005183 15 (E)--O -0.622475 1.005183 16 (T1)--O -0.580345 1.123514 17 (T1)--O -0.580345 1.123514 18 (T1)--O -0.580345 1.123514 19 (T2)--O -0.579342 1.322462 20 (T2)--O -0.579342 1.322462 21 (T2)--O -0.579342 1.322462 22 (A1)--V -0.133056 1.097749 23 (A1)--V -0.068627 1.893835 24 (T2)--V -0.066623 1.237072 25 (T2)--V -0.066623 1.237072 26 (T2)--V -0.066623 1.237072 27 (T2)--V -0.026321 1.422792 28 (T2)--V -0.026321 1.422792 29 (T2)--V -0.026321 1.422792 30 (E)--V -0.011628 0.925509 31 (E)--V -0.011628 0.925509 32 (T2)--V -0.004271 1.250716 33 (T2)--V -0.004271 1.250716 34 (T2)--V -0.004271 1.250716 35 (T1)--V 0.038873 1.082431 36 (T1)--V 0.038873 1.082431 37 (T1)--V 0.038873 1.082431 38 (T2)--V 0.291604 1.860683 39 (T2)--V 0.291604 1.860683 40 (T2)--V 0.291604 1.860683 41 (E)--V 0.296748 1.612311 42 (E)--V 0.296748 1.612311 43 (A1)--V 0.371272 2.562293 44 (T2)--V 0.448405 1.799515 45 (T2)--V 0.448405 1.799515 46 (T2)--V 0.448405 1.799515 47 (T2)--V 0.548208 2.690463 48 (T2)--V 0.548208 2.690463 49 (T2)--V 0.548208 2.690463 50 (T1)--V 0.624793 2.184574 51 (T1)--V 0.624793 2.184574 52 (T1)--V 0.624793 2.184574 53 (T1)--V 0.678520 2.038959 54 (T1)--V 0.678520 2.038959 55 (T1)--V 0.678520 2.038959 56 (A1)--V 0.679624 2.464802 57 (A1)--V 0.729958 2.008863 58 (T2)--V 0.731143 2.542642 59 (T2)--V 0.731143 2.542642 60 (T2)--V 0.731143 2.542642 61 (E)--V 0.738236 2.409626 62 (E)--V 0.738236 2.409626 63 (T2)--V 0.779157 2.515022 64 (T2)--V 0.779157 2.515022 65 (T2)--V 0.779157 2.515022 66 (E)--V 1.035893 2.366853 67 (E)--V 1.035893 2.366853 68 (T2)--V 1.274958 2.475870 69 (T2)--V 1.274958 2.475870 70 (T2)--V 1.274958 2.475870 71 (T1)--V 1.302862 2.559938 72 (T1)--V 1.302862 2.559938 73 (T1)--V 1.302862 2.559938 74 (A1)--V 1.588139 3.270504 75 (T2)--V 1.618797 3.118314 76 (T2)--V 1.618797 3.118314 77 (T2)--V 1.618797 3.118314 78 (E)--V 1.639025 2.948506 79 (E)--V 1.639025 2.948506 80 (T2)--V 1.692714 3.372636 81 (T2)--V 1.692714 3.372636 82 (T2)--V 1.692714 3.372636 83 (T1)--V 1.822255 2.892487 84 (T1)--V 1.822255 2.892487 85 (T1)--V 1.822255 2.892487 86 (A2)--V 1.836593 2.834255 87 (T2)--V 1.868526 3.234736 88 (T2)--V 1.868526 3.234736 89 (T2)--V 1.868526 3.234736 90 (A1)--V 1.905978 3.698768 91 (T1)--V 1.913193 3.202506 92 (T1)--V 1.913193 3.202506 93 (T1)--V 1.913193 3.202506 94 (E)--V 1.923612 3.138780 95 (E)--V 1.923612 3.138780 96 (T2)--V 2.104961 3.465566 97 (T2)--V 2.104961 3.465566 98 (T2)--V 2.104961 3.465566 99 (T1)--V 2.218224 3.347354 100 (T1)--V 2.218224 3.347354 101 (T1)--V 2.218224 3.347354 102 (E)--V 2.407219 3.679679 103 (E)--V 2.407219 3.679679 104 (T2)--V 2.441413 3.627863 105 (T2)--V 2.441413 3.627863 106 (T2)--V 2.441413 3.627863 107 (A1)--V 2.472352 3.568674 108 (T2)--V 2.478380 3.769174 109 (T2)--V 2.478380 3.769174 110 (T2)--V 2.478380 3.769174 111 (T1)--V 2.664078 3.788449 112 (T1)--V 2.664078 3.788449 113 (T1)--V 2.664078 3.788449 114 (E)--V 2.712662 4.020611 115 (E)--V 2.712662 4.020611 116 (T2)--V 2.752752 4.201784 117 (T2)--V 2.752752 4.201784 118 (T2)--V 2.752752 4.201784 119 (A1)--V 2.959834 4.909495 120 (T2)--V 3.037608 4.951384 121 (T2)--V 3.037608 4.951384 122 (T2)--V 3.037608 4.951384 123 (T1)--V 3.205236 5.056634 124 (T1)--V 3.205236 5.056634 125 (T1)--V 3.205236 5.056634 126 (T2)--V 3.233253 5.099071 127 (T2)--V 3.233253 5.099071 128 (T2)--V 3.233253 5.099071 129 (E)--V 3.324494 5.147160 130 (E)--V 3.324494 5.147160 131 (A1)--V 3.963121 10.541243 132 (A1)--V 4.311290 10.095503 133 (T2)--V 4.331715 10.115436 134 (T2)--V 4.331715 10.115436 135 (T2)--V 4.331715 10.115436 Total kinetic energy from orbitals= 2.120116820366D+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: NMe4 Energy Storage needed: 55694 in NPA, 73609 in NBO ( 917502385 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99950 -14.47974 2 N 1 S Val( 2S) 1.25378 -0.81911 3 N 1 S Ryd( 3S) 0.00062 1.57252 4 N 1 S Ryd( 4S) 0.00000 3.84435 5 N 1 px Val( 2p) 1.34533 -0.49710 6 N 1 px Ryd( 3p) 0.00024 0.77511 7 N 1 py Val( 2p) 1.34533 -0.49710 8 N 1 py Ryd( 3p) 0.00024 0.77511 9 N 1 pz Val( 2p) 1.34533 -0.49710 10 N 1 pz Ryd( 3p) 0.00024 0.77511 11 N 1 dxy Ryd( 3d) 0.00106 2.14132 12 N 1 dxz Ryd( 3d) 0.00106 2.14132 13 N 1 dyz Ryd( 3d) 0.00106 2.14132 14 N 1 dx2y2 Ryd( 3d) 0.00070 1.71277 15 N 1 dz2 Ryd( 3d) 0.00070 1.71277 16 C 2 S Cor( 1S) 1.99947 -10.29166 17 C 2 S Val( 2S) 1.11517 -0.47638 18 C 2 S Ryd( 3S) 0.00132 1.10832 19 C 2 S Ryd( 4S) 0.00001 4.13168 20 C 2 px Val( 2p) 1.11810 -0.28837 21 C 2 px Ryd( 3p) 0.00313 0.48239 22 C 2 py Val( 2p) 1.11810 -0.28837 23 C 2 py Ryd( 3p) 0.00313 0.48239 24 C 2 pz Val( 2p) 1.11810 -0.28837 25 C 2 pz Ryd( 3p) 0.00313 0.48239 26 C 2 dxy Ryd( 3d) 0.00114 2.26506 27 C 2 dxz Ryd( 3d) 0.00114 2.26506 28 C 2 dyz Ryd( 3d) 0.00114 2.26506 29 C 2 dx2y2 Ryd( 3d) 0.00017 1.85424 30 C 2 dz2 Ryd( 3d) 0.00017 1.85424 31 C 3 S Cor( 1S) 1.99947 -10.29166 32 C 3 S Val( 2S) 1.11517 -0.47638 33 C 3 S Ryd( 3S) 0.00132 1.10832 34 C 3 S Ryd( 4S) 0.00001 4.13168 35 C 3 px Val( 2p) 1.11810 -0.28837 36 C 3 px Ryd( 3p) 0.00313 0.48239 37 C 3 py Val( 2p) 1.11810 -0.28837 38 C 3 py Ryd( 3p) 0.00313 0.48239 39 C 3 pz Val( 2p) 1.11810 -0.28837 40 C 3 pz Ryd( 3p) 0.00313 0.48239 41 C 3 dxy Ryd( 3d) 0.00114 2.26506 42 C 3 dxz Ryd( 3d) 0.00114 2.26506 43 C 3 dyz Ryd( 3d) 0.00114 2.26506 44 C 3 dx2y2 Ryd( 3d) 0.00017 1.85424 45 C 3 dz2 Ryd( 3d) 0.00017 1.85424 46 C 4 S Cor( 1S) 1.99947 -10.29166 47 C 4 S Val( 2S) 1.11517 -0.47638 48 C 4 S Ryd( 3S) 0.00132 1.10832 49 C 4 S Ryd( 4S) 0.00001 4.13168 50 C 4 px Val( 2p) 1.11810 -0.28837 51 C 4 px Ryd( 3p) 0.00313 0.48239 52 C 4 py Val( 2p) 1.11810 -0.28837 53 C 4 py Ryd( 3p) 0.00313 0.48239 54 C 4 pz Val( 2p) 1.11810 -0.28837 55 C 4 pz Ryd( 3p) 0.00313 0.48239 56 C 4 dxy Ryd( 3d) 0.00114 2.26506 57 C 4 dxz Ryd( 3d) 0.00114 2.26506 58 C 4 dyz Ryd( 3d) 0.00114 2.26506 59 C 4 dx2y2 Ryd( 3d) 0.00017 1.85424 60 C 4 dz2 Ryd( 3d) 0.00017 1.85424 61 C 5 S Cor( 1S) 1.99947 -10.29166 62 C 5 S Val( 2S) 1.11517 -0.47638 63 C 5 S Ryd( 3S) 0.00132 1.10832 64 C 5 S Ryd( 4S) 0.00001 4.13168 65 C 5 px Val( 2p) 1.11810 -0.28837 66 C 5 px Ryd( 3p) 0.00313 0.48239 67 C 5 py Val( 2p) 1.11810 -0.28837 68 C 5 py Ryd( 3p) 0.00313 0.48239 69 C 5 pz Val( 2p) 1.11810 -0.28837 70 C 5 pz Ryd( 3p) 0.00313 0.48239 71 C 5 dxy Ryd( 3d) 0.00114 2.26506 72 C 5 dxz Ryd( 3d) 0.00114 2.26506 73 C 5 dyz Ryd( 3d) 0.00114 2.26506 74 C 5 dx2y2 Ryd( 3d) 0.00017 1.85424 75 C 5 dz2 Ryd( 3d) 0.00017 1.85424 76 H 6 S Val( 1S) 0.72992 -0.09192 77 H 6 S Ryd( 2S) 0.00050 0.47456 78 H 6 px Ryd( 2p) 0.00012 2.35338 79 H 6 py Ryd( 2p) 0.00019 2.37458 80 H 6 pz Ryd( 2p) 0.00019 2.37458 81 H 7 S Val( 1S) 0.72992 -0.09192 82 H 7 S Ryd( 2S) 0.00050 0.47456 83 H 7 px Ryd( 2p) 0.00019 2.37458 84 H 7 py Ryd( 2p) 0.00012 2.35338 85 H 7 pz Ryd( 2p) 0.00019 2.37458 86 H 8 S Val( 1S) 0.72992 -0.09192 87 H 8 S Ryd( 2S) 0.00050 0.47456 88 H 8 px Ryd( 2p) 0.00019 2.37458 89 H 8 py Ryd( 2p) 0.00019 2.37458 90 H 8 pz Ryd( 2p) 0.00012 2.35338 91 H 9 S Val( 1S) 0.72992 -0.09192 92 H 9 S Ryd( 2S) 0.00050 0.47456 93 H 9 px Ryd( 2p) 0.00019 2.37458 94 H 9 py Ryd( 2p) 0.00019 2.37458 95 H 9 pz Ryd( 2p) 0.00012 2.35338 96 H 10 S Val( 1S) 0.72992 -0.09192 97 H 10 S Ryd( 2S) 0.00050 0.47456 98 H 10 px Ryd( 2p) 0.00012 2.35338 99 H 10 py Ryd( 2p) 0.00019 2.37458 100 H 10 pz Ryd( 2p) 0.00019 2.37458 101 H 11 S Val( 1S) 0.72992 -0.09192 102 H 11 S Ryd( 2S) 0.00050 0.47456 103 H 11 px Ryd( 2p) 0.00019 2.37458 104 H 11 py Ryd( 2p) 0.00012 2.35338 105 H 11 pz Ryd( 2p) 0.00019 2.37458 106 H 12 S Val( 1S) 0.72992 -0.09192 107 H 12 S Ryd( 2S) 0.00050 0.47456 108 H 12 px Ryd( 2p) 0.00019 2.37458 109 H 12 py Ryd( 2p) 0.00012 2.35338 110 H 12 pz Ryd( 2p) 0.00019 2.37458 111 H 13 S Val( 1S) 0.72992 -0.09192 112 H 13 S Ryd( 2S) 0.00050 0.47456 113 H 13 px Ryd( 2p) 0.00019 2.37458 114 H 13 py Ryd( 2p) 0.00019 2.37458 115 H 13 pz Ryd( 2p) 0.00012 2.35338 116 H 14 S Val( 1S) 0.72992 -0.09192 117 H 14 S Ryd( 2S) 0.00050 0.47456 118 H 14 px Ryd( 2p) 0.00012 2.35338 119 H 14 py Ryd( 2p) 0.00019 2.37458 120 H 14 pz Ryd( 2p) 0.00019 2.37458 121 H 15 S Val( 1S) 0.72992 -0.09192 122 H 15 S Ryd( 2S) 0.00050 0.47456 123 H 15 px Ryd( 2p) 0.00019 2.37458 124 H 15 py Ryd( 2p) 0.00012 2.35338 125 H 15 pz Ryd( 2p) 0.00019 2.37458 126 H 16 S Val( 1S) 0.72992 -0.09192 127 H 16 S Ryd( 2S) 0.00050 0.47456 128 H 16 px Ryd( 2p) 0.00019 2.37458 129 H 16 py Ryd( 2p) 0.00019 2.37458 130 H 16 pz Ryd( 2p) 0.00012 2.35338 131 H 17 S Val( 1S) 0.72992 -0.09192 132 H 17 S Ryd( 2S) 0.00050 0.47456 133 H 17 px Ryd( 2p) 0.00012 2.35338 134 H 17 py Ryd( 2p) 0.00019 2.37458 135 H 17 pz Ryd( 2p) 0.00019 2.37458 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.29516 1.99950 5.28975 0.00591 7.29516 C 2 -0.48343 1.99947 4.46948 0.01449 6.48343 C 3 -0.48343 1.99947 4.46948 0.01449 6.48343 C 4 -0.48343 1.99947 4.46948 0.01449 6.48343 C 5 -0.48343 1.99947 4.46948 0.01449 6.48343 H 6 0.26907 0.00000 0.72992 0.00100 0.73093 H 7 0.26907 0.00000 0.72992 0.00100 0.73093 H 8 0.26907 0.00000 0.72992 0.00100 0.73093 H 9 0.26907 0.00000 0.72992 0.00100 0.73093 H 10 0.26907 0.00000 0.72992 0.00100 0.73093 H 11 0.26907 0.00000 0.72992 0.00100 0.73093 H 12 0.26907 0.00000 0.72992 0.00100 0.73093 H 13 0.26907 0.00000 0.72992 0.00100 0.73093 H 14 0.26907 0.00000 0.72992 0.00100 0.73093 H 15 0.26907 0.00000 0.72992 0.00100 0.73093 H 16 0.26907 0.00000 0.72992 0.00100 0.73093 H 17 0.26907 0.00000 0.72992 0.00100 0.73093 ======================================================================= * Total * 1.00000 9.99736 31.92673 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92673 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.25)2p( 4.04) C 2 [core]2S( 1.12)2p( 3.35)3p( 0.01) C 3 [core]2S( 1.12)2p( 3.35)3p( 0.01) C 4 [core]2S( 1.12)2p( 3.35)3p( 0.01) 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) H 9 1S( 0.73) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) H 13 1S( 0.73) H 14 1S( 0.73) 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 41.82962 0.17038 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83228 ( 99.476% of 32) ================== ============================ Total Lewis 41.82962 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12717 ( 0.303% of 42) Rydberg non-Lewis 0.04321 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17038 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98452) BD ( 1) N 1 - C 2 ( 66.35%) 0.8146* N 1 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 2 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 2. (1.98452) BD ( 1) N 1 - C 3 ( 66.35%) 0.8146* N 1 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 3 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 3. (1.98452) BD ( 1) N 1 - C 4 ( 66.35%) 0.8146* N 1 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 4 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 4. (1.98452) BD ( 1) N 1 - C 5 ( 66.35%) 0.8146* N 1 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 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 5. (1.99118) BD ( 1) C 2 - H 15 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 6. (1.99118) BD ( 1) C 2 - H 16 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (1.99118) BD ( 1) C 2 - H 17 ( 63.47%) 0.7967* C 2 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 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 8. (1.99118) BD ( 1) C 3 - H 6 ( 63.47%) 0.7967* C 3 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 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 9. (1.99118) BD ( 1) C 3 - H 7 ( 63.47%) 0.7967* C 3 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 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 10. (1.99118) BD ( 1) C 3 - H 8 ( 63.47%) 0.7967* C 3 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 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 11. (1.99118) BD ( 1) C 4 - H 12 ( 63.47%) 0.7967* C 4 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 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 12. (1.99118) BD ( 1) C 4 - H 13 ( 63.47%) 0.7967* C 4 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 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 13. (1.99118) BD ( 1) C 4 - H 14 ( 63.47%) 0.7967* C 4 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 14. (1.99118) BD ( 1) C 5 - H 9 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 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 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 15. (1.99118) BD ( 1) C 5 - H 10 ( 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 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 16. (1.99118) BD ( 1) C 5 - H 11 ( 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 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 17. (1.99950) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99946) 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 22. (0.00070) RY*( 1) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 23. (0.00070) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 24. (0.00062) RY*( 3) N 1 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 25. (0.00058) RY*( 4) N 1 s( 0.00%)p 1.00( 5.67%)d16.63( 94.33%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 26. (0.00058) RY*( 5) N 1 s( 0.00%)p 1.00( 5.67%)d16.63( 94.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2373 0.9712 0.0000 0.0000 0.0000 0.0000 27. (0.00058) RY*( 6) N 1 s( 0.00%)p 1.00( 5.67%)d16.63( 94.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2373 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 0.0000 28. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.2373 0.0000 0.0000 0.0000 0.0000 29. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2373 0.0000 0.0000 30. (0.00022) RY*( 9) N 1 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.2373 0.0000 0.0000 0.0000 31. (0.00000) RY*(10) N 1 s(100.00%) 32. (0.00304) RY*( 1) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1957 0.0030 33. (0.00304) RY*( 2) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1957 34. (0.00145) RY*( 3) C 2 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 35. (0.00027) RY*( 4) C 2 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 36. (0.00001) RY*( 5) C 2 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 37. (0.00001) RY*( 6) C 2 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 38. (0.00001) RY*( 7) C 2 s( 1.93%)p 2.23( 4.30%)d48.53( 93.77%) 39. (0.00001) RY*( 8) C 2 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 40. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 41. (0.00000) RY*(10) C 2 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 42. (0.00304) RY*( 1) C 3 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1957 -0.0030 43. (0.00304) RY*( 2) C 3 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1957 44. (0.00145) RY*( 3) C 3 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 45. (0.00027) RY*( 4) C 3 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 46. (0.00001) RY*( 5) C 3 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 47. (0.00001) RY*( 6) C 3 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 48. (0.00001) RY*( 7) C 3 s( 1.93%)p 2.23( 4.30%)d48.53( 93.77%) 49. (0.00001) RY*( 8) C 3 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 50. (0.00001) RY*( 9) C 3 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 51. (0.00000) RY*(10) C 3 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 52. (0.00304) RY*( 1) C 4 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1957 0.0030 53. (0.00304) RY*( 2) C 4 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1957 54. (0.00145) RY*( 3) C 4 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 55. (0.00027) RY*( 4) C 4 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 56. (0.00001) RY*( 5) C 4 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 57. (0.00001) RY*( 6) C 4 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 58. (0.00001) RY*( 7) C 4 s( 1.93%)p 2.23( 4.30%)d48.53( 93.77%) 59. (0.00001) RY*( 8) C 4 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 60. (0.00001) RY*( 9) C 4 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 61. (0.00000) RY*(10) C 4 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 62. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1957 -0.0030 63. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1957 64. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 65. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 66. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 67. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 68. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.23( 4.30%)d48.53( 93.77%) 69. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 70. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 71. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 72. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 0.0294 0.0294 73. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 76. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0202 0.0294 77. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0294 -0.0202 81. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 0.0202 85. (0.00006) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 88. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 0.0294 -0.0294 89. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 90. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 92. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0202 -0.0294 93. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 94. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 95. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 96. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0202 -0.0294 97. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 98. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 99. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 100. (0.00050) RY*( 1) H 13 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0202 101. (0.00006) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 102. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 103. (0.00000) RY*( 4) H 13 s( 0.26%)p99.99( 99.74%) 104. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 -0.0294 -0.0294 105. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 106. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 107. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 108. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0202 0.0294 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 -0.0294 -0.0294 -0.0202 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 0.0202 -0.0294 0.0294 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. (0.01804) BD*( 1) N 1 - C 2 ( 33.65%) 0.5801* N 1 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 2 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 121. (0.01804) BD*( 1) N 1 - C 3 ( 33.65%) 0.5801* N 1 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 3 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 122. (0.01804) BD*( 1) N 1 - C 4 ( 33.65%) 0.5801* N 1 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 4 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 123. (0.01804) BD*( 1) N 1 - C 5 ( 33.65%) 0.5801* N 1 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 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 124. (0.00459) BD*( 1) C 2 - H 15 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00459) BD*( 1) C 2 - H 16 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00459) BD*( 1) C 2 - H 17 ( 36.53%) 0.6044* C 2 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 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.00459) BD*( 1) C 3 - H 6 ( 36.53%) 0.6044* C 3 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 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 128. (0.00459) BD*( 1) C 3 - H 7 ( 36.53%) 0.6044* C 3 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 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 129. (0.00459) BD*( 1) C 3 - H 8 ( 36.53%) 0.6044* C 3 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 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 130. (0.00459) BD*( 1) C 4 - H 12 ( 36.53%) 0.6044* C 4 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 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 131. (0.00459) BD*( 1) C 4 - H 13 ( 36.53%) 0.6044* C 4 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 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 132. (0.00459) BD*( 1) C 4 - H 14 ( 36.53%) 0.6044* C 4 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 133. (0.00459) BD*( 1) C 5 - H 9 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -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 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 134. (0.00459) BD*( 1) C 5 - H 10 ( 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 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 135. (0.00459) BD*( 1) C 5 - H 11 ( 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 11 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) N 1 - C 2 / 43. RY*( 2) C 3 1.28 1.60 0.040 1. BD ( 1) N 1 - C 2 / 52. RY*( 1) C 4 0.94 1.60 0.035 1. BD ( 1) N 1 - C 2 / 62. RY*( 1) C 5 0.98 1.60 0.035 1. BD ( 1) N 1 - C 2 /121. BD*( 1) N 1 - C 3 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /122. BD*( 1) N 1 - C 4 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /123. BD*( 1) N 1 - C 5 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /129. BD*( 1) C 3 - H 8 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /130. BD*( 1) C 4 - H 12 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /134. BD*( 1) C 5 - H 10 1.08 1.18 0.032 2. BD ( 1) N 1 - C 3 / 33. RY*( 2) C 2 1.28 1.60 0.040 2. BD ( 1) N 1 - C 3 / 52. RY*( 1) C 4 0.98 1.60 0.035 2. BD ( 1) N 1 - C 3 / 62. RY*( 1) C 5 0.94 1.60 0.035 2. BD ( 1) N 1 - C 3 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 2. BD ( 1) N 1 - C 3 /122. BD*( 1) N 1 - C 4 0.66 0.97 0.023 2. BD ( 1) N 1 - C 3 /123. BD*( 1) N 1 - C 5 0.66 0.97 0.023 2. BD ( 1) N 1 - C 3 /125. BD*( 1) C 2 - H 16 1.08 1.18 0.032 2. BD ( 1) N 1 - C 3 /132. BD*( 1) C 4 - H 14 1.08 1.18 0.032 2. BD ( 1) N 1 - C 3 /135. BD*( 1) C 5 - H 11 1.08 1.18 0.032 3. BD ( 1) N 1 - C 4 / 32. RY*( 1) C 2 0.94 1.60 0.035 3. BD ( 1) N 1 - C 4 / 42. RY*( 1) C 3 0.98 1.60 0.035 3. BD ( 1) N 1 - C 4 / 63. RY*( 2) C 5 1.28 1.60 0.040 3. BD ( 1) N 1 - C 4 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 3. BD ( 1) N 1 - C 4 /121. BD*( 1) N 1 - C 3 0.66 0.97 0.023 3. BD ( 1) N 1 - C 4 /123. BD*( 1) N 1 - C 5 0.66 0.97 0.023 3. BD ( 1) N 1 - C 4 /124. BD*( 1) C 2 - H 15 1.08 1.18 0.032 3. BD ( 1) N 1 - C 4 /127. BD*( 1) C 3 - H 6 1.08 1.18 0.032 3. BD ( 1) N 1 - C 4 /133. BD*( 1) C 5 - H 9 1.08 1.18 0.032 4. BD ( 1) N 1 - C 5 / 32. RY*( 1) C 2 0.98 1.60 0.035 4. BD ( 1) N 1 - C 5 / 42. RY*( 1) C 3 0.94 1.60 0.035 4. BD ( 1) N 1 - C 5 / 53. RY*( 2) C 4 1.28 1.60 0.040 4. BD ( 1) N 1 - C 5 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 4. BD ( 1) N 1 - C 5 /121. BD*( 1) N 1 - C 3 0.66 0.97 0.023 4. BD ( 1) N 1 - C 5 /122. BD*( 1) N 1 - C 4 0.66 0.97 0.023 4. BD ( 1) N 1 - C 5 /126. BD*( 1) C 2 - H 17 1.08 1.18 0.032 4. BD ( 1) N 1 - C 5 /128. BD*( 1) C 3 - H 7 1.08 1.18 0.032 4. BD ( 1) N 1 - C 5 /131. BD*( 1) C 4 - H 13 1.08 1.18 0.032 5. BD ( 1) C 2 - H 15 /122. BD*( 1) N 1 - C 4 2.62 0.77 0.040 6. BD ( 1) C 2 - H 16 /121. BD*( 1) N 1 - C 3 2.62 0.77 0.040 7. BD ( 1) C 2 - H 17 /123. BD*( 1) N 1 - C 5 2.62 0.77 0.040 8. BD ( 1) C 3 - H 6 /122. BD*( 1) N 1 - C 4 2.62 0.77 0.040 9. BD ( 1) C 3 - H 7 /123. BD*( 1) N 1 - C 5 2.62 0.77 0.040 10. BD ( 1) C 3 - H 8 /120. BD*( 1) N 1 - C 2 2.62 0.77 0.040 11. BD ( 1) C 4 - H 12 /120. BD*( 1) N 1 - C 2 2.62 0.77 0.040 12. BD ( 1) C 4 - H 13 /123. BD*( 1) N 1 - C 5 2.62 0.77 0.040 13. BD ( 1) C 4 - H 14 /121. BD*( 1) N 1 - C 3 2.62 0.77 0.040 14. BD ( 1) C 5 - H 9 /122. BD*( 1) N 1 - C 4 2.62 0.77 0.040 15. BD ( 1) C 5 - H 10 /120. BD*( 1) N 1 - C 2 2.62 0.77 0.040 16. BD ( 1) C 5 - H 11 /121. BD*( 1) N 1 - C 3 2.62 0.77 0.040 17. CR ( 1) N 1 / 34. RY*( 3) C 2 0.77 15.39 0.097 17. CR ( 1) N 1 / 44. RY*( 3) C 3 0.77 15.39 0.097 17. CR ( 1) N 1 / 54. RY*( 3) C 4 0.77 15.39 0.097 17. CR ( 1) N 1 / 64. RY*( 3) C 5 0.77 15.39 0.097 18. CR ( 1) C 2 /108. RY*( 1) H 15 0.53 10.76 0.067 18. CR ( 1) C 2 /112. RY*( 1) H 16 0.53 10.76 0.067 18. CR ( 1) C 2 /116. RY*( 1) H 17 0.53 10.76 0.067 19. CR ( 1) C 3 / 72. RY*( 1) H 6 0.53 10.76 0.067 19. CR ( 1) C 3 / 76. RY*( 1) H 7 0.53 10.76 0.067 19. CR ( 1) C 3 / 80. RY*( 1) H 8 0.53 10.76 0.067 20. CR ( 1) C 4 / 96. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 4 /100. RY*( 1) H 13 0.53 10.76 0.067 20. CR ( 1) C 4 /104. RY*( 1) H 14 0.53 10.76 0.067 21. CR ( 1) C 5 / 84. RY*( 1) H 9 0.53 10.76 0.067 21. CR ( 1) C 5 / 88. RY*( 1) H 10 0.53 10.76 0.067 21. CR ( 1) C 5 / 92. RY*( 1) H 11 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) N 1 - C 2 1.98452 -0.90689 43(v),129(v),130(v),134(v) 62(v),52(v),121(g),122(g) 123(g) 2. BD ( 1) N 1 - C 3 1.98452 -0.90689 33(v),125(v),132(v),135(v) 52(v),62(v),120(g),122(g) 123(g) 3. BD ( 1) N 1 - C 4 1.98452 -0.90689 63(v),124(v),127(v),133(v) 42(v),32(v),120(g),121(g) 123(g) 4. BD ( 1) N 1 - C 5 1.98452 -0.90689 53(v),126(v),128(v),131(v) 32(v),42(v),120(g),121(g) 122(g) 5. BD ( 1) C 2 - H 15 1.99118 -0.71142 122(v) 6. BD ( 1) C 2 - H 16 1.99118 -0.71142 121(v) 7. BD ( 1) C 2 - H 17 1.99118 -0.71142 123(v) 8. BD ( 1) C 3 - H 6 1.99118 -0.71142 122(v) 9. BD ( 1) C 3 - H 7 1.99118 -0.71142 123(v) 10. BD ( 1) C 3 - H 8 1.99118 -0.71142 120(v) 11. BD ( 1) C 4 - H 12 1.99118 -0.71142 120(v) 12. BD ( 1) C 4 - H 13 1.99118 -0.71142 123(v) 13. BD ( 1) C 4 - H 14 1.99118 -0.71142 121(v) 14. BD ( 1) C 5 - H 9 1.99118 -0.71142 122(v) 15. BD ( 1) C 5 - H 10 1.99118 -0.71142 120(v) 16. BD ( 1) C 5 - H 11 1.99118 -0.71142 121(v) 17. CR ( 1) N 1 1.99950 -14.47988 34(v),44(v),54(v),64(v) 18. CR ( 1) C 2 1.99946 -10.29152 108(v),112(v),116(v) 19. CR ( 1) C 3 1.99946 -10.29152 72(v),76(v),80(v) 20. CR ( 1) C 4 1.99946 -10.29152 96(v),100(v),104(v) 21. CR ( 1) C 5 1.99946 -10.29152 84(v),88(v),92(v) 22. RY*( 1) N 1 0.00070 1.71277 23. RY*( 2) N 1 0.00070 1.71277 24. RY*( 3) N 1 0.00062 1.57222 25. RY*( 4) N 1 0.00058 2.12496 26. RY*( 5) N 1 0.00058 2.12496 27. RY*( 6) N 1 0.00058 2.12496 28. RY*( 7) N 1 0.00022 0.78920 29. RY*( 8) N 1 0.00022 0.78920 30. RY*( 9) N 1 0.00022 0.78920 31. RY*( 10) N 1 0.00000 3.84435 32. RY*( 1) C 2 0.00304 0.69104 33. RY*( 2) C 2 0.00304 0.69104 34. RY*( 3) C 2 0.00145 0.91438 35. RY*( 4) C 2 0.00027 0.83218 36. RY*( 5) C 2 0.00001 2.16126 37. RY*( 6) C 2 0.00001 2.16117 38. RY*( 7) C 2 0.00001 2.15989 39. RY*( 8) C 2 0.00001 1.83152 40. RY*( 9) C 2 0.00001 1.83151 41. RY*( 10) C 2 0.00000 3.88489 42. RY*( 1) C 3 0.00304 0.69104 43. RY*( 2) C 3 0.00304 0.69104 44. RY*( 3) C 3 0.00145 0.91438 45. RY*( 4) C 3 0.00027 0.83218 46. RY*( 5) C 3 0.00001 2.16126 47. RY*( 6) C 3 0.00001 2.16117 48. RY*( 7) C 3 0.00001 2.15989 49. RY*( 8) C 3 0.00001 1.83152 50. RY*( 9) C 3 0.00001 1.83151 51. RY*( 10) C 3 0.00000 3.88489 52. RY*( 1) C 4 0.00304 0.69104 53. RY*( 2) C 4 0.00304 0.69104 54. RY*( 3) C 4 0.00145 0.91438 55. RY*( 4) C 4 0.00027 0.83218 56. RY*( 5) C 4 0.00001 2.16126 57. RY*( 6) C 4 0.00001 2.16117 58. RY*( 7) C 4 0.00001 2.15989 59. RY*( 8) C 4 0.00001 1.83152 60. RY*( 9) C 4 0.00001 1.83151 61. RY*( 10) C 4 0.00000 3.88489 62. RY*( 1) C 5 0.00304 0.69104 63. RY*( 2) C 5 0.00304 0.69104 64. RY*( 3) C 5 0.00145 0.91438 65. RY*( 4) C 5 0.00027 0.83218 66. RY*( 5) C 5 0.00001 2.16126 67. RY*( 6) C 5 0.00001 2.16117 68. RY*( 7) C 5 0.00001 2.15989 69. RY*( 8) C 5 0.00001 1.83152 70. RY*( 9) C 5 0.00001 1.83151 71. RY*( 10) C 5 0.00000 3.88489 72. RY*( 1) H 6 0.00050 0.46984 73. RY*( 2) H 6 0.00006 2.17030 74. RY*( 3) H 6 0.00005 2.15982 75. RY*( 4) H 6 0.00000 2.77211 76. RY*( 1) H 7 0.00050 0.46984 77. RY*( 2) H 7 0.00006 2.17030 78. RY*( 3) H 7 0.00005 2.15982 79. RY*( 4) H 7 0.00000 2.77211 80. RY*( 1) H 8 0.00050 0.46984 81. RY*( 2) H 8 0.00006 2.17030 82. RY*( 3) H 8 0.00005 2.15982 83. RY*( 4) H 8 0.00000 2.77211 84. RY*( 1) H 9 0.00050 0.46984 85. RY*( 2) H 9 0.00006 2.17030 86. RY*( 3) H 9 0.00005 2.15982 87. RY*( 4) H 9 0.00000 2.77211 88. RY*( 1) H 10 0.00050 0.46984 89. RY*( 2) H 10 0.00006 2.17030 90. RY*( 3) H 10 0.00005 2.15982 91. RY*( 4) H 10 0.00000 2.77211 92. RY*( 1) H 11 0.00050 0.46984 93. RY*( 2) H 11 0.00006 2.17030 94. RY*( 3) H 11 0.00005 2.15982 95. RY*( 4) H 11 0.00000 2.77211 96. RY*( 1) H 12 0.00050 0.46984 97. RY*( 2) H 12 0.00006 2.17030 98. RY*( 3) H 12 0.00005 2.15982 99. RY*( 4) H 12 0.00000 2.77211 100. RY*( 1) H 13 0.00050 0.46984 101. RY*( 2) H 13 0.00006 2.17030 102. RY*( 3) H 13 0.00005 2.15982 103. RY*( 4) H 13 0.00000 2.77211 104. RY*( 1) H 14 0.00050 0.46984 105. RY*( 2) H 14 0.00006 2.17030 106. RY*( 3) H 14 0.00005 2.15982 107. RY*( 4) H 14 0.00000 2.77211 108. RY*( 1) H 15 0.00050 0.46984 109. RY*( 2) H 15 0.00006 2.17030 110. RY*( 3) H 15 0.00005 2.15982 111. RY*( 4) H 15 0.00000 2.77211 112. RY*( 1) H 16 0.00050 0.46984 113. RY*( 2) H 16 0.00006 2.17030 114. RY*( 3) H 16 0.00005 2.15982 115. RY*( 4) H 16 0.00000 2.77211 116. RY*( 1) H 17 0.00050 0.46984 117. RY*( 2) H 17 0.00006 2.17030 118. RY*( 3) H 17 0.00005 2.15982 119. RY*( 4) H 17 0.00000 2.77211 120. BD*( 1) N 1 - C 2 0.01804 0.06155 121. BD*( 1) N 1 - C 3 0.01804 0.06155 122. BD*( 1) N 1 - C 4 0.01804 0.06155 123. BD*( 1) N 1 - C 5 0.01804 0.06155 124. BD*( 1) C 2 - H 15 0.00459 0.27782 125. BD*( 1) C 2 - H 16 0.00459 0.27782 126. BD*( 1) C 2 - H 17 0.00459 0.27782 127. BD*( 1) C 3 - H 6 0.00459 0.27782 128. BD*( 1) C 3 - H 7 0.00459 0.27782 129. BD*( 1) C 3 - H 8 0.00459 0.27782 130. BD*( 1) C 4 - H 12 0.00459 0.27782 131. BD*( 1) C 4 - H 13 0.00459 0.27782 132. BD*( 1) C 4 - H 14 0.00459 0.27782 133. BD*( 1) C 5 - H 9 0.00459 0.27782 134. BD*( 1) C 5 - H 10 0.00459 0.27782 135. BD*( 1) C 5 - H 11 0.00459 0.27782 ------------------------------- Total Lewis 41.82962 ( 99.5943%) Valence non-Lewis 0.12717 ( 0.3028%) Rydberg non-Lewis 0.04321 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-6-1-1\SP\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\20-Oct -2014\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\NMe4 En ergy\\1,1\N,0,0.,0.,0.\C,0,-0.87146806,-0.87146806,0.87146806\C,0,0.87 146806,0.87146806,0.87146806\C,0,0.87146806,-0.87146806,-0.87146806\C, 0,-0.87146806,0.87146806,-0.87146806\H,0,0.23305202,1.49632212,1.49632 212\H,0,1.49632212,0.23305202,1.49632212\H,0,1.49632212,1.49632212,0.2 3305202\H,0,-1.49632212,1.49632212,-0.23305202\H,0,-0.23305202,1.49632 212,-1.49632212\H,0,-1.49632212,0.23305202,-1.49632212\H,0,1.49632212, -0.23305202,-1.49632212\H,0,1.49632212,-1.49632212,-0.23305202\H,0,0.2 3305202,-1.49632212,-1.49632212\H,0,-1.49632212,-0.23305202,1.49632212 \H,0,-1.49632212,-1.49632212,0.23305202\H,0,-0.23305202,-1.49632212,1. 49632212\\Version=ES64L-G09RevD.01\State=1-A1\HF=-214.1813267\RMSD=2.1 62e-09\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(N1),4C3(C 1),6SGD(H2)]\\@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 0 minutes 14.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 12:55:55 2014.