Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5540. 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: EM64W-G09RevD.01 13-Apr-2013 09-Feb-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\ionic liquid part 1\N(CH3)4 +_NBO.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 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=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.5094 H 0.89326 -0.51572 1.86241 H 0. 1.03144 1.86241 H -0.89326 -0.51572 1.86241 C 0. -1.42308 -0.50313 H -0.89326 -1.9278 -0.13457 H 0. -1.41208 -1.59326 H 0.89326 -1.9278 -0.13457 C -1.23242 0.71154 -0.50313 H -1.2229 1.73748 -0.13457 H -1.2229 0.70604 -1.59326 H -2.11615 0.19032 -0.13457 C 1.23242 0.71154 -0.50313 H 1.2229 0.70604 -1.59326 H 1.2229 1.73748 -0.13457 H 2.11615 0.19032 -0.13457 N 0. 0. 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509404 2 1 0 0.893256 -0.515722 1.862405 3 1 0 0.000000 1.031444 1.862405 4 1 0 -0.893256 -0.515722 1.862405 5 6 0 0.000000 -1.423080 -0.503135 6 1 0 -0.893256 -1.927800 -0.134575 7 1 0 0.000000 -1.412078 -1.593256 8 1 0 0.893256 -1.927800 -0.134575 9 6 0 -1.232423 0.711540 -0.503135 10 1 0 -1.222896 1.737483 -0.134575 11 1 0 -1.222896 0.706039 -1.593256 12 1 0 -2.116152 0.190317 -0.134575 13 6 0 1.232423 0.711540 -0.503135 14 1 0 1.222896 0.706039 -1.593256 15 1 0 1.222896 1.737483 -0.134575 16 1 0 2.116152 0.190317 -0.134575 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090177 0.000000 3 H 1.090177 1.786513 0.000000 4 H 1.090177 1.786513 1.786513 0.000000 5 C 2.464847 2.686445 3.408880 2.686445 0.000000 6 H 2.686445 3.028782 3.680076 2.445791 1.090177 7 H 3.408880 3.680076 4.232304 3.680076 1.090177 8 H 2.686445 2.445791 3.680076 3.028782 1.090177 9 C 2.464847 3.408880 2.686445 2.686445 2.464847 10 H 2.686445 3.680076 2.445791 3.028782 3.408880 11 H 3.408880 4.232304 3.680076 3.680076 2.686445 12 H 2.686445 3.680076 3.028782 2.445791 2.686445 13 C 2.464847 2.686445 2.686445 3.408880 2.464847 14 H 3.408880 3.680076 3.680076 4.232304 2.686445 15 H 2.686445 3.028782 2.445791 3.680076 3.408880 16 H 2.686445 2.445791 3.028782 3.680076 2.686445 17 N 1.509404 2.128950 2.128950 2.128950 1.509404 6 7 8 9 10 6 H 0.000000 7 H 1.786513 0.000000 8 H 1.786513 1.786513 0.000000 9 C 2.686445 2.686445 3.408880 0.000000 10 H 3.680076 3.680076 4.232304 1.090177 0.000000 11 H 3.028782 2.445791 3.680076 1.090177 1.786513 12 H 2.445791 3.028782 3.680076 1.090177 1.786513 13 C 3.408880 2.686445 2.686445 2.464847 2.686445 14 H 3.680076 2.445791 3.028782 2.686445 3.028782 15 H 4.232304 3.680076 3.680076 2.686445 2.445791 16 H 3.680076 3.028782 2.445791 3.408880 3.680076 17 N 2.128950 2.128950 2.128950 1.509404 2.128950 11 12 13 14 15 11 H 0.000000 12 H 1.786513 0.000000 13 C 2.686445 3.408880 0.000000 14 H 2.445791 3.680076 1.090177 0.000000 15 H 3.028782 3.680076 1.090177 1.786513 0.000000 16 H 3.680076 4.232304 1.090177 1.786513 1.786513 17 N 2.128950 2.128950 1.509404 2.128950 2.128950 16 17 16 H 0.000000 17 N 2.128950 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 0.871455 0.871455 0.871455 2 1 0 1.496345 0.233090 1.496345 3 1 0 1.496345 1.496345 0.233090 4 1 0 0.233090 1.496345 1.496345 5 6 0 -0.871455 -0.871455 0.871455 6 1 0 -1.496345 -0.233090 1.496345 7 1 0 -1.496345 -1.496345 0.233090 8 1 0 -0.233090 -1.496345 1.496345 9 6 0 -0.871455 0.871455 -0.871455 10 1 0 -0.233090 1.496345 -1.496345 11 1 0 -1.496345 0.233090 -1.496345 12 1 0 -1.496345 1.496345 -0.233090 13 6 0 0.871455 -0.871455 -0.871455 14 1 0 0.233090 -1.496345 -1.496345 15 1 0 1.496345 -0.233090 -1.496345 16 1 0 1.496345 -1.496345 -0.233090 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174920 4.6174920 4.6174920 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 213.0907675599 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-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) = -214.181284185 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 -- -14.64881 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19647 -0.92556 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69897 -0.62246 -0.62246 Alpha occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13301 -0.06862 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01163 -0.01163 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29164 0.29164 0.29164 0.29681 Alpha virt. eigenvalues -- 0.29681 0.37132 0.44845 0.44845 0.44845 Alpha virt. eigenvalues -- 0.54823 0.54823 0.54823 0.62481 0.62481 Alpha virt. eigenvalues -- 0.62481 0.67852 0.67852 0.67852 0.67967 Alpha virt. eigenvalues -- 0.73002 0.73118 0.73118 0.73118 0.73825 Alpha virt. eigenvalues -- 0.73825 0.77915 0.77915 0.77915 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27495 1.27495 1.27495 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58818 1.61880 1.61880 Alpha virt. eigenvalues -- 1.61880 1.63899 1.63899 1.69274 1.69274 Alpha virt. eigenvalues -- 1.69274 1.82227 1.82227 1.82227 1.83661 Alpha virt. eigenvalues -- 1.86858 1.86858 1.86858 1.90597 1.91321 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92366 1.92366 2.10497 Alpha virt. eigenvalues -- 2.10497 2.10497 2.21817 2.21817 2.21817 Alpha virt. eigenvalues -- 2.40717 2.40717 2.44141 2.44141 2.44141 Alpha virt. eigenvalues -- 2.47244 2.47845 2.47845 2.47845 2.66407 Alpha virt. eigenvalues -- 2.66407 2.66407 2.71265 2.71265 2.75277 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95979 3.03756 3.03756 Alpha virt. eigenvalues -- 3.03756 3.20523 3.20523 3.20523 3.23324 Alpha virt. eigenvalues -- 3.23324 3.23324 3.32454 3.32454 3.96327 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33175 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928700 0.390119 0.390119 0.390119 -0.045924 -0.002990 2 H 0.390119 0.499896 -0.023037 -0.023037 -0.002990 -0.000389 3 H 0.390119 -0.023037 0.499896 -0.023037 0.003862 0.000010 4 H 0.390119 -0.023037 -0.023037 0.499896 -0.002990 0.003155 5 C -0.045924 -0.002990 0.003862 -0.002990 4.928700 0.390119 6 H -0.002990 -0.000389 0.000010 0.003155 0.390119 0.499896 7 H 0.003862 0.000010 -0.000192 0.000010 0.390119 -0.023037 8 H -0.002990 0.003155 0.000010 -0.000389 0.390119 -0.023037 9 C -0.045924 0.003862 -0.002990 -0.002990 -0.045924 -0.002990 10 H -0.002990 0.000010 0.003155 -0.000389 0.003862 0.000010 11 H 0.003862 -0.000192 0.000010 0.000010 -0.002990 -0.000389 12 H -0.002990 0.000010 -0.000389 0.003155 -0.002990 0.003155 13 C -0.045924 -0.002990 -0.002990 0.003862 -0.045924 0.003862 14 H 0.003862 0.000010 0.000010 -0.000192 -0.002990 0.000010 15 H -0.002990 -0.000389 0.003155 0.000010 0.003862 -0.000192 16 H -0.002990 0.003155 -0.000389 0.000010 -0.002990 0.000010 17 N 0.240689 -0.028837 -0.028837 -0.028837 0.240689 -0.028837 7 8 9 10 11 12 1 C 0.003862 -0.002990 -0.045924 -0.002990 0.003862 -0.002990 2 H 0.000010 0.003155 0.003862 0.000010 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002990 0.003155 0.000010 -0.000389 4 H 0.000010 -0.000389 -0.002990 -0.000389 0.000010 0.003155 5 C 0.390119 0.390119 -0.045924 0.003862 -0.002990 -0.002990 6 H -0.023037 -0.023037 -0.002990 0.000010 -0.000389 0.003155 7 H 0.499896 -0.023037 -0.002990 0.000010 0.003155 -0.000389 8 H -0.023037 0.499896 0.003862 -0.000192 0.000010 0.000010 9 C -0.002990 0.003862 4.928700 0.390119 0.390119 0.390119 10 H 0.000010 -0.000192 0.390119 0.499896 -0.023037 -0.023037 11 H 0.003155 0.000010 0.390119 -0.023037 0.499896 -0.023037 12 H -0.000389 0.000010 0.390119 -0.023037 -0.023037 0.499896 13 C -0.002990 -0.002990 -0.045924 -0.002990 -0.002990 0.003862 14 H 0.003155 -0.000389 -0.002990 -0.000389 0.003155 0.000010 15 H 0.000010 0.000010 -0.002990 0.003155 -0.000389 0.000010 16 H -0.000389 0.003155 0.003862 0.000010 0.000010 -0.000192 17 N -0.028837 -0.028837 0.240689 -0.028837 -0.028837 -0.028837 13 14 15 16 17 1 C -0.045924 0.003862 -0.002990 -0.002990 0.240689 2 H -0.002990 0.000010 -0.000389 0.003155 -0.028837 3 H -0.002990 0.000010 0.003155 -0.000389 -0.028837 4 H 0.003862 -0.000192 0.000010 0.000010 -0.028837 5 C -0.045924 -0.002990 0.003862 -0.002990 0.240689 6 H 0.003862 0.000010 -0.000192 0.000010 -0.028837 7 H -0.002990 0.003155 0.000010 -0.000389 -0.028837 8 H -0.002990 -0.000389 0.000010 0.003155 -0.028837 9 C -0.045924 -0.002990 -0.002990 0.003862 0.240689 10 H -0.002990 -0.000389 0.003155 0.000010 -0.028837 11 H -0.002990 0.003155 -0.000389 0.000010 -0.028837 12 H 0.003862 0.000010 0.000010 -0.000192 -0.028837 13 C 4.928700 0.390119 0.390119 0.390119 0.240689 14 H 0.390119 0.499896 -0.023037 -0.023037 -0.028837 15 H 0.390119 -0.023037 0.499896 -0.023037 -0.028837 16 H 0.390119 -0.023037 -0.023037 0.499896 -0.028837 17 N 0.240689 -0.028837 -0.028837 -0.028837 6.780386 Mulliken charges: 1 1 C -0.195620 2 H 0.181631 3 H 0.181631 4 H 0.181631 5 C -0.195620 6 H 0.181631 7 H 0.181631 8 H 0.181631 9 C -0.195620 10 H 0.181631 11 H 0.181631 12 H 0.181631 13 C -0.195620 14 H 0.181631 15 H 0.181631 16 H 0.181631 17 N -0.397096 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349274 5 C 0.349274 9 C 0.349274 13 C 0.349274 17 N -0.397096 Electronic spatial extent (au): = 447.1190 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= 0.9866 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0893 YYYY= -181.0893 ZZZZ= -181.0893 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9817 XXZZ= -53.9817 YYZZ= -53.9817 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130907675599D+02 E-N=-9.116419924505D+02 KE= 2.120119168606D+02 Symmetry A KE= 8.621757719557D+01 Symmetry B1 KE= 4.193144655500D+01 Symmetry B2 KE= 4.193144655500D+01 Symmetry B3 KE= 4.193144655500D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 55694 in NPA, 73609 in NBO ( 268433841 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29166 2 C 1 S Val( 2S) 1.11516 -0.47638 3 C 1 S Ryd( 3S) 0.00132 1.10842 4 C 1 S Ryd( 4S) 0.00001 4.13164 5 C 1 px Val( 2p) 1.11810 -0.28836 6 C 1 px Ryd( 3p) 0.00313 0.48243 7 C 1 py Val( 2p) 1.11810 -0.28836 8 C 1 py Ryd( 3p) 0.00313 0.48243 9 C 1 pz Val( 2p) 1.11810 -0.28836 10 C 1 pz Ryd( 3p) 0.00313 0.48243 11 C 1 dxy Ryd( 3d) 0.00114 2.26506 12 C 1 dxz Ryd( 3d) 0.00114 2.26506 13 C 1 dyz Ryd( 3d) 0.00114 2.26506 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85424 15 C 1 dz2 Ryd( 3d) 0.00017 1.85424 16 H 2 S Val( 1S) 0.72993 -0.09192 17 H 2 S Ryd( 2S) 0.00050 0.47456 18 H 2 px Ryd( 2p) 0.00019 2.37460 19 H 2 py Ryd( 2p) 0.00012 2.35335 20 H 2 pz Ryd( 2p) 0.00019 2.37460 21 H 3 S Val( 1S) 0.72993 -0.09192 22 H 3 S Ryd( 2S) 0.00050 0.47456 23 H 3 px Ryd( 2p) 0.00019 2.37460 24 H 3 py Ryd( 2p) 0.00019 2.37460 25 H 3 pz Ryd( 2p) 0.00012 2.35335 26 H 4 S Val( 1S) 0.72993 -0.09192 27 H 4 S Ryd( 2S) 0.00050 0.47456 28 H 4 px Ryd( 2p) 0.00012 2.35335 29 H 4 py Ryd( 2p) 0.00019 2.37460 30 H 4 pz Ryd( 2p) 0.00019 2.37460 31 C 5 S Cor( 1S) 1.99947 -10.29166 32 C 5 S Val( 2S) 1.11516 -0.47638 33 C 5 S Ryd( 3S) 0.00132 1.10842 34 C 5 S Ryd( 4S) 0.00001 4.13164 35 C 5 px Val( 2p) 1.11810 -0.28836 36 C 5 px Ryd( 3p) 0.00313 0.48243 37 C 5 py Val( 2p) 1.11810 -0.28836 38 C 5 py Ryd( 3p) 0.00313 0.48243 39 C 5 pz Val( 2p) 1.11810 -0.28836 40 C 5 pz Ryd( 3p) 0.00313 0.48243 41 C 5 dxy Ryd( 3d) 0.00114 2.26506 42 C 5 dxz Ryd( 3d) 0.00114 2.26506 43 C 5 dyz Ryd( 3d) 0.00114 2.26506 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85424 45 C 5 dz2 Ryd( 3d) 0.00017 1.85424 46 H 6 S Val( 1S) 0.72993 -0.09192 47 H 6 S Ryd( 2S) 0.00050 0.47456 48 H 6 px Ryd( 2p) 0.00019 2.37460 49 H 6 py Ryd( 2p) 0.00012 2.35335 50 H 6 pz Ryd( 2p) 0.00019 2.37460 51 H 7 S Val( 1S) 0.72993 -0.09192 52 H 7 S Ryd( 2S) 0.00050 0.47456 53 H 7 px Ryd( 2p) 0.00019 2.37460 54 H 7 py Ryd( 2p) 0.00019 2.37460 55 H 7 pz Ryd( 2p) 0.00012 2.35335 56 H 8 S Val( 1S) 0.72993 -0.09192 57 H 8 S Ryd( 2S) 0.00050 0.47456 58 H 8 px Ryd( 2p) 0.00012 2.35335 59 H 8 py Ryd( 2p) 0.00019 2.37460 60 H 8 pz Ryd( 2p) 0.00019 2.37460 61 C 9 S Cor( 1S) 1.99947 -10.29166 62 C 9 S Val( 2S) 1.11516 -0.47638 63 C 9 S Ryd( 3S) 0.00132 1.10842 64 C 9 S Ryd( 4S) 0.00001 4.13164 65 C 9 px Val( 2p) 1.11810 -0.28836 66 C 9 px Ryd( 3p) 0.00313 0.48243 67 C 9 py Val( 2p) 1.11810 -0.28836 68 C 9 py Ryd( 3p) 0.00313 0.48243 69 C 9 pz Val( 2p) 1.11810 -0.28836 70 C 9 pz Ryd( 3p) 0.00313 0.48243 71 C 9 dxy Ryd( 3d) 0.00114 2.26506 72 C 9 dxz Ryd( 3d) 0.00114 2.26506 73 C 9 dyz Ryd( 3d) 0.00114 2.26506 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85424 75 C 9 dz2 Ryd( 3d) 0.00017 1.85424 76 H 10 S Val( 1S) 0.72993 -0.09192 77 H 10 S Ryd( 2S) 0.00050 0.47456 78 H 10 px Ryd( 2p) 0.00012 2.35335 79 H 10 py Ryd( 2p) 0.00019 2.37460 80 H 10 pz Ryd( 2p) 0.00019 2.37460 81 H 11 S Val( 1S) 0.72993 -0.09192 82 H 11 S Ryd( 2S) 0.00050 0.47456 83 H 11 px Ryd( 2p) 0.00019 2.37460 84 H 11 py Ryd( 2p) 0.00012 2.35335 85 H 11 pz Ryd( 2p) 0.00019 2.37460 86 H 12 S Val( 1S) 0.72993 -0.09192 87 H 12 S Ryd( 2S) 0.00050 0.47456 88 H 12 px Ryd( 2p) 0.00019 2.37460 89 H 12 py Ryd( 2p) 0.00019 2.37460 90 H 12 pz Ryd( 2p) 0.00012 2.35335 91 C 13 S Cor( 1S) 1.99947 -10.29166 92 C 13 S Val( 2S) 1.11516 -0.47638 93 C 13 S Ryd( 3S) 0.00132 1.10842 94 C 13 S Ryd( 4S) 0.00001 4.13164 95 C 13 px Val( 2p) 1.11810 -0.28836 96 C 13 px Ryd( 3p) 0.00313 0.48243 97 C 13 py Val( 2p) 1.11810 -0.28836 98 C 13 py Ryd( 3p) 0.00313 0.48243 99 C 13 pz Val( 2p) 1.11810 -0.28836 100 C 13 pz Ryd( 3p) 0.00313 0.48243 101 C 13 dxy Ryd( 3d) 0.00114 2.26506 102 C 13 dxz Ryd( 3d) 0.00114 2.26506 103 C 13 dyz Ryd( 3d) 0.00114 2.26506 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85424 105 C 13 dz2 Ryd( 3d) 0.00017 1.85424 106 H 14 S Val( 1S) 0.72993 -0.09192 107 H 14 S Ryd( 2S) 0.00050 0.47456 108 H 14 px Ryd( 2p) 0.00012 2.35335 109 H 14 py Ryd( 2p) 0.00019 2.37460 110 H 14 pz Ryd( 2p) 0.00019 2.37460 111 H 15 S Val( 1S) 0.72993 -0.09192 112 H 15 S Ryd( 2S) 0.00050 0.47456 113 H 15 px Ryd( 2p) 0.00019 2.37460 114 H 15 py Ryd( 2p) 0.00012 2.35335 115 H 15 pz Ryd( 2p) 0.00019 2.37460 116 H 16 S Val( 1S) 0.72993 -0.09192 117 H 16 S Ryd( 2S) 0.00050 0.47456 118 H 16 px Ryd( 2p) 0.00019 2.37460 119 H 16 py Ryd( 2p) 0.00019 2.37460 120 H 16 pz Ryd( 2p) 0.00012 2.35335 121 N 17 S Cor( 1S) 1.99950 -14.47974 122 N 17 S Val( 2S) 1.25376 -0.81910 123 N 17 S Ryd( 3S) 0.00062 1.57283 124 N 17 S Ryd( 4S) 0.00000 3.84416 125 N 17 px Val( 2p) 1.34531 -0.49710 126 N 17 px Ryd( 3p) 0.00024 0.77524 127 N 17 py Val( 2p) 1.34531 -0.49710 128 N 17 py Ryd( 3p) 0.00024 0.77524 129 N 17 pz Val( 2p) 1.34531 -0.49710 130 N 17 pz Ryd( 3p) 0.00024 0.77524 131 N 17 dxy Ryd( 3d) 0.00106 2.14137 132 N 17 dxz Ryd( 3d) 0.00106 2.14137 133 N 17 dyz Ryd( 3d) 0.00106 2.14137 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71280 135 N 17 dz2 Ryd( 3d) 0.00070 1.71280 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48344 1.99947 4.46948 0.01450 6.48344 H 2 0.26907 0.00000 0.72993 0.00100 0.73093 H 3 0.26907 0.00000 0.72993 0.00100 0.73093 H 4 0.26907 0.00000 0.72993 0.00100 0.73093 C 5 -0.48344 1.99947 4.46948 0.01450 6.48344 H 6 0.26907 0.00000 0.72993 0.00100 0.73093 H 7 0.26907 0.00000 0.72993 0.00100 0.73093 H 8 0.26907 0.00000 0.72993 0.00100 0.73093 C 9 -0.48344 1.99947 4.46948 0.01450 6.48344 H 10 0.26907 0.00000 0.72993 0.00100 0.73093 H 11 0.26907 0.00000 0.72993 0.00100 0.73093 H 12 0.26907 0.00000 0.72993 0.00100 0.73093 C 13 -0.48344 1.99947 4.46948 0.01450 6.48344 H 14 0.26907 0.00000 0.72993 0.00100 0.73093 H 15 0.26907 0.00000 0.72993 0.00100 0.73093 H 16 0.26907 0.00000 0.72993 0.00100 0.73093 N 17 -0.29508 1.99950 5.28968 0.00591 7.29508 ======================================================================= * Total * 1.00000 9.99736 31.92671 0.07593 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92671 ( 99.7710% of 32) Natural Minimal Basis 41.92407 ( 99.8192% of 42) Natural Rydberg Basis 0.07593 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82960 0.17040 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83225 ( 99.476% of 32) ================== ============================ Total Lewis 41.82960 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12717 ( 0.303% of 42) Rydberg non-Lewis 0.04323 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17040 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 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 0.4844 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 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 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 -0.5152 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 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 12. (1.98452) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 16. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1956 -0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1956 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -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( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0941 0.0941 0.0941 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( 3.58%)d26.90( 96.42%) 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 0.0294 -0.0202 0.0294 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 0.0294 0.0294 -0.0202 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 -0.0202 0.0294 0.0294 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 0.0071 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( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0941 -0.0941 -0.0941 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( 3.58%)d26.90( 96.42%) 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 -0.0294 0.0202 0.0294 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 -0.0294 -0.0294 -0.0202 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 0.0202 -0.0294 0.0294 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 0.0071 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( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0941 0.0941 -0.0941 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( 3.58%)d26.90( 96.42%) 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 0.0202 0.0294 -0.0294 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 -0.0294 -0.0202 -0.0294 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 -0.0294 0.0294 0.0202 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1956 0.0030 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1956 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0759 -0.0759 0.0759 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0941 -0.0941 0.0941 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 -0.0294 -0.0294 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0202 -0.0294 103. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0202 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 112. (0.00062) RY*( 3) N 17 s(100.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.75%)d16.38( 94.25%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9708 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.75%)d16.38( 94.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2390 0.9708 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.75%)d16.38( 94.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2390 0.0000 0.0000 0.0000 0.9708 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.2390 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2390 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 0.0000 0.0000 0.2390 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 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 -0.4844 -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 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 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 0.5152 -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 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 124. (0.00459) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00459) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 128. (0.00459) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 129. (0.00459) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 130. (0.00459) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 132. (0.00459) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 133. (0.00459) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 134. (0.00459) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.041 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.94 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.98 1.60 0.035 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.041 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.98 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.94 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.98 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.28 1.60 0.041 12. BD ( 1) C 9 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.98 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.94 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.041 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71140 131(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71140 127(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71140 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90691 45(v),125(v),129(v),132(v) 88(v),66(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71140 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71140 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71140 131(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90691 23(v),121(v),128(v),133(v) 66(v),88(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71140 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71140 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71140 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90691 89(v),120(v),126(v),134(v) 44(v),22(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71140 123(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71140 127(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71140 131(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90691 67(v),122(v),124(v),130(v) 22(v),44(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29151 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29151 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29151 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29151 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47988 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69107 23. RY*( 2) C 1 0.00304 0.69107 24. RY*( 3) C 1 0.00145 0.91443 25. RY*( 4) C 1 0.00027 0.83235 26. RY*( 5) C 1 0.00001 2.16126 27. RY*( 6) C 1 0.00001 2.16117 28. RY*( 7) C 1 0.00001 2.15989 29. RY*( 8) C 1 0.00001 1.83152 30. RY*( 9) C 1 0.00001 1.83151 31. RY*( 10) C 1 0.00000 3.88482 32. RY*( 1) H 2 0.00050 0.46984 33. RY*( 2) H 2 0.00006 2.17030 34. RY*( 3) H 2 0.00005 2.15983 35. RY*( 4) H 2 0.00000 2.77210 36. RY*( 1) H 3 0.00050 0.46984 37. RY*( 2) H 3 0.00006 2.17030 38. RY*( 3) H 3 0.00005 2.15983 39. RY*( 4) H 3 0.00000 2.77210 40. RY*( 1) H 4 0.00050 0.46984 41. RY*( 2) H 4 0.00006 2.17030 42. RY*( 3) H 4 0.00005 2.15983 43. RY*( 4) H 4 0.00000 2.77210 44. RY*( 1) C 5 0.00304 0.69107 45. RY*( 2) C 5 0.00304 0.69107 46. RY*( 3) C 5 0.00145 0.91443 47. RY*( 4) C 5 0.00027 0.83235 48. RY*( 5) C 5 0.00001 2.16126 49. RY*( 6) C 5 0.00001 2.16117 50. RY*( 7) C 5 0.00001 2.15989 51. RY*( 8) C 5 0.00001 1.83152 52. RY*( 9) C 5 0.00001 1.83151 53. RY*( 10) C 5 0.00000 3.88482 54. RY*( 1) H 6 0.00050 0.46984 55. RY*( 2) H 6 0.00006 2.17030 56. RY*( 3) H 6 0.00005 2.15983 57. RY*( 4) H 6 0.00000 2.77210 58. RY*( 1) H 7 0.00050 0.46984 59. RY*( 2) H 7 0.00006 2.17030 60. RY*( 3) H 7 0.00005 2.15983 61. RY*( 4) H 7 0.00000 2.77210 62. RY*( 1) H 8 0.00050 0.46984 63. RY*( 2) H 8 0.00006 2.17030 64. RY*( 3) H 8 0.00005 2.15983 65. RY*( 4) H 8 0.00000 2.77210 66. RY*( 1) C 9 0.00304 0.69107 67. RY*( 2) C 9 0.00304 0.69107 68. RY*( 3) C 9 0.00145 0.91443 69. RY*( 4) C 9 0.00027 0.83235 70. RY*( 5) C 9 0.00001 2.16126 71. RY*( 6) C 9 0.00001 2.16117 72. RY*( 7) C 9 0.00001 2.15989 73. RY*( 8) C 9 0.00001 1.83152 74. RY*( 9) C 9 0.00001 1.83151 75. RY*( 10) C 9 0.00000 3.88482 76. RY*( 1) H 10 0.00050 0.46984 77. RY*( 2) H 10 0.00006 2.17030 78. RY*( 3) H 10 0.00005 2.15983 79. RY*( 4) H 10 0.00000 2.77210 80. RY*( 1) H 11 0.00050 0.46984 81. RY*( 2) H 11 0.00006 2.17030 82. RY*( 3) H 11 0.00005 2.15983 83. RY*( 4) H 11 0.00000 2.77210 84. RY*( 1) H 12 0.00050 0.46984 85. RY*( 2) H 12 0.00006 2.17030 86. RY*( 3) H 12 0.00005 2.15983 87. RY*( 4) H 12 0.00000 2.77210 88. RY*( 1) C 13 0.00304 0.69107 89. RY*( 2) C 13 0.00304 0.69107 90. RY*( 3) C 13 0.00145 0.91443 91. RY*( 4) C 13 0.00027 0.83235 92. RY*( 5) C 13 0.00001 2.16126 93. RY*( 6) C 13 0.00001 2.16117 94. RY*( 7) C 13 0.00001 2.15989 95. RY*( 8) C 13 0.00001 1.83152 96. RY*( 9) C 13 0.00001 1.83151 97. RY*( 10) C 13 0.00000 3.88482 98. RY*( 1) H 14 0.00050 0.46984 99. RY*( 2) H 14 0.00006 2.17030 100. RY*( 3) H 14 0.00005 2.15983 101. RY*( 4) H 14 0.00000 2.77210 102. RY*( 1) H 15 0.00050 0.46984 103. RY*( 2) H 15 0.00006 2.17030 104. RY*( 3) H 15 0.00005 2.15983 105. RY*( 4) H 15 0.00000 2.77210 106. RY*( 1) H 16 0.00050 0.46984 107. RY*( 2) H 16 0.00006 2.17030 108. RY*( 3) H 16 0.00005 2.15983 109. RY*( 4) H 16 0.00000 2.77210 110. RY*( 1) N 17 0.00070 1.71280 111. RY*( 2) N 17 0.00070 1.71280 112. RY*( 3) N 17 0.00062 1.57253 113. RY*( 4) N 17 0.00058 2.12435 114. RY*( 5) N 17 0.00058 2.12435 115. RY*( 6) N 17 0.00058 2.12435 116. RY*( 7) N 17 0.00022 0.78999 117. RY*( 8) N 17 0.00022 0.78999 118. RY*( 9) N 17 0.00022 0.78999 119. RY*( 10) N 17 0.00000 3.84417 120. BD*( 1) C 1 - H 2 0.00459 0.27781 121. BD*( 1) C 1 - H 3 0.00459 0.27781 122. BD*( 1) C 1 - H 4 0.00459 0.27781 123. BD*( 1) C 1 - N 17 0.01803 0.06157 124. BD*( 1) C 5 - H 6 0.00459 0.27781 125. BD*( 1) C 5 - H 7 0.00459 0.27781 126. BD*( 1) C 5 - H 8 0.00459 0.27781 127. BD*( 1) C 5 - N 17 0.01803 0.06157 128. BD*( 1) C 9 - H 10 0.00459 0.27781 129. BD*( 1) C 9 - H 11 0.00459 0.27781 130. BD*( 1) C 9 - H 12 0.00459 0.27781 131. BD*( 1) C 9 - N 17 0.01803 0.06157 132. BD*( 1) C 13 - H 14 0.00459 0.27781 133. BD*( 1) C 13 - H 15 0.00459 0.27781 134. BD*( 1) C 13 - H 16 0.00459 0.27781 135. BD*( 1) C 13 - N 17 0.01803 0.06157 ------------------------------- Total Lewis 41.82960 ( 99.5943%) Valence non-Lewis 0.12717 ( 0.3028%) Rydberg non-Lewis 0.04323 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-270|SP|RB3LYP|6-31G(d,p)|C4H12N1(1+)|YZ1371 2|09-Feb-2015|0||# b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral =grid=ultrafine||Title Card Required||1,1|C,0,0.,0.,1.50940431|H,0,0.8 9325627,-0.51572175,1.86240537|H,0,0.,1.0314435,1.86240537|H,0,-0.8932 5627,-0.51572175,1.86240537|C,0,0.,-1.42308003,-0.50313477|H,0,-0.8932 5627,-1.92779987,-0.13457466|H,0,0.,-1.41207812,-1.59325605|H,0,0.8932 5627,-1.92779987,-0.13457466|C,0,-1.23242346,0.71154002,-0.50313477|H, 0,-1.22289553,1.73748256,-0.13457466|H,0,-1.22289553,0.70603906,-1.593 25605|H,0,-2.1161518,0.19031731,-0.13457466|C,0,1.23242346,0.71154002, -0.50313477|H,0,1.22289553,0.70603906,-1.59325605|H,0,1.22289553,1.737 48256,-0.13457466|H,0,2.1161518,0.19031731,-0.13457466|N,0,0.,0.,0.||V ersion=EM64W-G09RevD.01|State=1-A1|HF=-214.1812842|RMSD=7.776e-010|Dip ole=0.,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(N1),4C3(C1),6SGD(H2 )]||@ FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS. Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 09 14:38:14 2015.