Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/100726/Gau-15154.inp" -scrdir="/scratch/webmo-13362/100726/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15155. 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: EM64L-G09RevD.01 24-Apr-2013 2-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; -------------------- C5H11N lp equatorial -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 N 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 4 B9 3 A8 2 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 H 3 B12 2 A11 1 D10 0 H 2 B13 1 A12 6 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.53743 B2 1.53743 B3 1.53928 B4 1.46793 B5 1.53928 B6 1.09667 B7 1.09998 B8 1.02065 B9 1.09998 B10 1.09667 B11 1.10058 B12 1.09842 B13 1.10038 B14 1.09724 B15 1.10058 B16 1.09842 A1 110.85991 A2 110.68112 A3 114.23157 A4 110.68112 A5 110.8137 A6 109.22974 A7 108.65994 A8 109.22974 A9 110.8137 A10 109.46558 A11 110.66549 A12 109.04134 A13 110.63196 A14 109.46558 A15 110.66549 D1 52.55223 D2 -53.27373 D3 -52.55223 D4 175.90228 D5 -66.87356 D6 67.20006 D7 66.87356 D8 -175.90228 D9 -67.66124 D10 175.04281 D11 67.50479 D12 -175.67236 D13 67.66124 D14 -175.04281 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.537427 3 6 0 1.436654 0.000000 2.084880 4 6 0 2.256441 1.143297 1.460221 5 7 0 2.242016 1.162866 -0.007507 6 6 0 0.875628 1.143297 -0.543621 7 1 0 0.935889 1.101506 -1.637840 8 1 0 0.411016 2.107524 -0.289930 9 1 0 2.738999 0.339785 -0.349970 10 1 0 1.853937 2.107524 1.804044 11 1 0 3.300395 1.101506 1.793544 12 1 0 1.919811 -0.959795 1.846928 13 1 0 1.434296 0.088809 3.179701 14 1 0 -0.520983 0.900299 1.896427 15 1 0 -0.561077 -0.860030 1.924055 16 1 0 0.394399 -0.959795 -0.366757 17 1 0 -1.023900 0.088809 -0.387645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537427 0.000000 3 C 2.531936 1.537427 0.000000 4 C 2.920770 2.530734 1.539278 0.000000 5 N 2.525658 2.960694 2.525658 1.467929 0.000000 6 C 1.539278 2.530734 2.920770 2.433522 1.467929 7 H 2.184427 3.488771 3.914425 3.368024 2.089909 8 H 2.166715 2.819544 3.336662 2.719992 2.079591 9 H 2.782094 3.343626 2.782094 2.038451 1.020654 10 H 3.336662 2.819544 2.166715 1.099981 2.079591 11 H 3.914425 3.488771 2.184427 1.096673 2.089909 12 H 2.831611 2.168564 1.100576 2.164684 2.836977 13 H 3.489354 2.182237 1.098420 2.178182 3.458946 14 H 2.162960 1.100383 2.162960 2.821951 3.365719 15 H 2.180928 1.097242 2.180928 3.488103 3.959844 16 H 1.100576 2.168564 2.831611 3.350827 2.836977 17 H 1.098420 2.182237 3.489354 3.909883 3.458946 6 7 8 9 10 6 C 0.000000 7 H 1.096673 0.000000 8 H 1.099981 1.761938 0.000000 9 H 2.038451 2.343083 2.923698 0.000000 10 H 2.719992 3.701547 2.542980 2.923698 0.000000 11 H 3.368024 4.167168 3.701547 2.343083 1.761938 12 H 3.350827 4.166614 4.031262 2.680735 3.068326 13 H 3.909883 4.947997 4.142542 3.771447 2.478658 14 H 2.821951 3.828054 2.665741 3.998494 2.665741 15 H 3.488103 4.333085 3.827933 4.183449 3.827933 16 H 2.164684 2.481497 3.068326 2.680735 4.031262 17 H 2.178182 2.535609 2.478658 3.771447 4.142542 11 12 13 14 15 11 H 0.000000 12 H 2.481497 0.000000 13 H 2.535609 1.763967 0.000000 14 H 3.828054 3.069181 2.475565 0.000000 15 H 4.333085 2.484090 2.541349 1.761001 0.000000 16 H 4.166614 2.688360 3.841656 3.069181 2.484090 17 H 4.947997 3.841656 4.332284 2.475565 2.541349 16 17 16 H 0.000000 17 H 1.763967 0.000000 Stoichiometry C5H11N Framework group CS[SG(CH3N),X(C4H8)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008412 0.746999 1.265968 2 6 0 -0.639861 1.330735 0.000000 3 6 0 0.008412 0.746999 -1.265968 4 6 0 0.008412 -0.791492 -1.216761 5 7 0 0.605374 -1.355359 0.000000 6 6 0 0.008412 -0.791492 1.216761 7 1 0 0.534640 -1.209097 2.083584 8 1 0 -1.028075 -1.155714 1.271490 9 1 0 1.604653 -1.147569 0.000000 10 1 0 -1.028075 -1.155714 -1.271490 11 1 0 0.534640 -1.209097 -2.083584 12 1 0 1.046644 1.103685 -1.344180 13 1 0 -0.514101 1.097988 -2.166142 14 1 0 -1.712469 1.085065 0.000000 15 1 0 -0.570732 2.425797 0.000000 16 1 0 1.046644 1.103685 1.344180 17 1 0 -0.514101 1.097988 2.166142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4728925 4.3683209 2.5153820 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 66 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 66 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 112 basis functions, 212 primitive gaussians, 112 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 257.8591698337 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 112 RedAO= T EigKep= 3.32D-03 NBF= 66 46 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 66 46 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 (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') Virtual (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=30127720. 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) = -251.903828123 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.30917 -10.19907 -10.19906 -10.17844 -10.17599 Alpha occ. eigenvalues -- -10.17597 -0.89882 -0.77589 -0.74196 -0.62762 Alpha occ. eigenvalues -- -0.61480 -0.56279 -0.48392 -0.44645 -0.44150 Alpha occ. eigenvalues -- -0.43489 -0.39318 -0.37538 -0.36664 -0.34224 Alpha occ. eigenvalues -- -0.34061 -0.31836 -0.30962 -0.20901 Alpha virt. eigenvalues -- 0.08254 0.10886 0.13252 0.13378 0.15737 Alpha virt. eigenvalues -- 0.16397 0.17230 0.17374 0.18012 0.18231 Alpha virt. eigenvalues -- 0.18936 0.22537 0.23953 0.25287 0.27270 Alpha virt. eigenvalues -- 0.28390 0.29627 0.52412 0.52644 0.54987 Alpha virt. eigenvalues -- 0.55423 0.57471 0.59069 0.59140 0.64642 Alpha virt. eigenvalues -- 0.64914 0.68575 0.70658 0.73401 0.78634 Alpha virt. eigenvalues -- 0.80604 0.83622 0.84297 0.85249 0.85598 Alpha virt. eigenvalues -- 0.88647 0.90153 0.90260 0.93172 0.94621 Alpha virt. eigenvalues -- 0.95232 0.96632 0.97604 0.98668 1.03517 Alpha virt. eigenvalues -- 1.13083 1.20167 1.38592 1.38853 1.39687 Alpha virt. eigenvalues -- 1.39883 1.45037 1.57527 1.62825 1.71361 Alpha virt. eigenvalues -- 1.73323 1.75753 1.87167 1.91107 1.92910 Alpha virt. eigenvalues -- 1.93768 1.98745 2.00470 2.02260 2.07850 Alpha virt. eigenvalues -- 2.10909 2.12466 2.15198 2.26234 2.27677 Alpha virt. eigenvalues -- 2.35458 2.36365 2.39236 2.39656 2.39923 Alpha virt. eigenvalues -- 2.45888 2.63042 2.63550 2.68792 2.72659 Alpha virt. eigenvalues -- 2.73494 2.81643 3.92590 4.17778 4.23099 Alpha virt. eigenvalues -- 4.42147 4.53164 4.54657 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30917 -10.19907 -10.19906 -10.17844 -10.17599 1 1 C 1S 0.00000 -0.00295 0.00302 0.04167 0.70226 2 2S 0.00005 0.00026 0.00000 0.00186 0.03587 3 2PX -0.00002 0.00001 0.00001 0.00003 0.00006 4 2PY 0.00004 0.00002 0.00007 0.00002 0.00003 5 2PZ 0.00003 -0.00003 0.00005 0.00004 -0.00022 6 3S -0.00028 -0.00490 0.00265 0.00390 -0.01551 7 3PX 0.00003 0.00002 0.00034 -0.00085 -0.00005 8 3PY 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0.00000 74 4XZ 0.00000 0.37892 0.00000 0.00000 -0.38227 75 4YZ 0.00000 0.23596 0.00000 0.00000 0.32502 76 6 C 1S 0.00487 -0.02490 -0.02190 0.04874 0.04950 77 2S -0.19447 0.25109 -0.10415 0.01218 -0.00311 78 2PX -0.05539 0.01781 -0.06637 -0.10899 -0.06797 79 2PY 0.03913 0.11261 0.24142 0.00605 -0.02421 80 2PZ 0.08814 -0.06862 0.15660 0.16505 0.12838 81 3S 0.24566 0.06553 0.39124 -1.29819 -1.06203 82 3PX -0.00524 0.01563 -0.05234 -0.09515 -0.26940 83 3PY 0.12282 -0.00563 0.81662 0.03709 -0.14176 84 3PZ -0.00092 0.18656 0.31220 0.31371 0.31852 85 4XX 0.04907 -0.41316 -0.13126 0.12650 0.27322 86 4YY 0.06835 0.36071 0.61168 -0.21099 -0.18618 87 4ZZ -0.04806 -0.11557 -0.50605 0.15218 -0.02368 88 4XY 0.30375 -0.07300 0.06631 0.23658 0.03454 89 4XZ 0.15548 0.05861 0.08534 0.29597 0.20191 90 4YZ 0.07358 0.35066 -0.14022 -0.48854 -0.18660 91 7 H 1S 0.02189 0.07244 0.05986 -0.12534 -0.04715 92 2S -0.04010 -0.11678 0.03934 0.17934 -0.02749 93 8 H 1S -0.12187 0.19317 -0.00927 -0.00852 -0.04610 94 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-0.00649 0.21705 100 2S -0.00329 -0.00669 -0.01897 0.11367 0.15418 101 12 H 1S 0.00032 0.00000 0.00041 -0.00001 -0.00063 102 2S 0.00395 0.00044 0.00523 -0.00067 -0.00314 103 13 H 1S -0.00001 -0.00001 -0.00045 0.00000 -0.00018 104 2S -0.00003 -0.00030 -0.00048 -0.00010 0.00011 105 14 H 1S 0.00000 0.00000 0.00035 0.00000 0.00000 106 2S 0.00017 0.00036 0.00439 0.00000 -0.00005 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00009 0.00000 -0.00015 109 16 H 1S 0.00032 0.00000 0.00000 0.00000 0.00000 110 2S 0.00395 0.00000 0.00021 0.00000 -0.00002 111 17 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 112 2S -0.00003 0.00000 0.00004 0.00000 0.00002 101 102 103 104 105 101 12 H 1S 0.21470 102 2S 0.11742 0.17238 103 13 H 1S -0.00046 -0.00727 0.21481 104 2S -0.00710 -0.01957 0.11597 0.16721 105 14 H 1S 0.00000 0.00044 -0.00001 -0.00061 0.21451 106 2S 0.00043 0.00524 -0.00066 -0.00288 0.11634 107 15 H 1S -0.00001 -0.00072 0.00000 -0.00039 -0.00047 108 2S -0.00059 -0.00337 -0.00033 -0.00185 -0.00723 109 16 H 1S 0.00000 0.00032 0.00000 0.00000 0.00000 110 2S 0.00032 0.00434 0.00000 -0.00001 0.00044 111 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 112 2S 0.00000 -0.00001 0.00000 -0.00010 -0.00061 106 107 108 109 110 106 2S 0.16796 107 15 H 1S -0.00762 0.21522 108 2S -0.02197 0.11500 0.15905 109 16 H 1S 0.00043 -0.00001 -0.00059 0.21470 110 2S 0.00524 -0.00072 -0.00337 0.11742 0.17238 111 17 H 1S -0.00066 0.00000 -0.00033 -0.00046 -0.00727 112 2S -0.00288 -0.00039 -0.00185 -0.00710 -0.01957 111 112 111 17 H 1S 0.21481 112 2S 0.11597 0.16721 Gross orbital populations: 1 1 1 C 1S 1.99214 2 2S 0.67955 3 2PX 0.70501 4 2PY 0.69700 5 2PZ 0.70051 6 3S 0.59176 7 3PX 0.31759 8 3PY 0.26186 9 3PZ 0.29005 10 4XX 0.00560 11 4YY -0.00286 12 4ZZ 0.00223 13 4XY 0.00638 14 4XZ 0.00690 15 4YZ 0.00676 16 2 C 1S 1.99214 17 2S 0.67902 18 2PX 0.70211 19 2PY 0.71121 20 2PZ 0.68746 21 3S 0.59539 22 3PX 0.30350 23 3PY 0.31202 24 3PZ 0.24787 25 4XX 0.00623 26 4YY 0.00893 27 4ZZ -0.00463 28 4XY 0.00274 29 4XZ 0.00643 30 4YZ 0.00573 31 3 C 1S 1.99214 32 2S 0.67955 33 2PX 0.70501 34 2PY 0.69700 35 2PZ 0.70051 36 3S 0.59176 37 3PX 0.31759 38 3PY 0.26186 39 3PZ 0.29005 40 4XX 0.00560 41 4YY -0.00286 42 4ZZ 0.00223 43 4XY 0.00638 44 4XZ 0.00690 45 4YZ 0.00676 46 4 C 1S 1.99212 47 2S 0.68384 48 2PX 0.71513 49 2PY 0.69572 50 2PZ 0.66731 51 3S 0.55998 52 3PX 0.32128 53 3PY 0.23629 54 3PZ 0.23471 55 4XX 0.00627 56 4YY -0.00191 57 4ZZ 0.00415 58 4XY 0.00796 59 4XZ 0.00944 60 4YZ 0.01289 61 5 N 1S 1.99184 62 2S 0.78509 63 2PX 0.75694 64 2PY 0.99292 65 2PZ 0.73578 66 3S 0.86469 67 3PX 0.35833 68 3PY 0.71079 69 3PZ 0.31194 70 4XX 0.01718 71 4YY -0.02297 72 4ZZ 0.00172 73 4XY 0.00554 74 4XZ 0.00496 75 4YZ 0.00974 76 6 C 1S 1.99212 77 2S 0.68384 78 2PX 0.71513 79 2PY 0.69572 80 2PZ 0.66731 81 3S 0.55998 82 3PX 0.32128 83 3PY 0.23629 84 3PZ 0.23471 85 4XX 0.00627 86 4YY -0.00191 87 4ZZ 0.00415 88 4XY 0.00796 89 4XZ 0.00944 90 4YZ 0.01289 91 7 H 1S 0.53399 92 2S 0.33007 93 8 H 1S 0.53282 94 2S 0.33069 95 9 H 1S 0.51665 96 2S 0.19882 97 10 H 1S 0.53282 98 2S 0.33069 99 11 H 1S 0.53399 100 2S 0.33007 101 12 H 1S 0.53085 102 2S 0.34678 103 13 H 1S 0.53043 104 2S 0.34106 105 14 H 1S 0.53052 106 2S 0.34080 107 15 H 1S 0.53156 108 2S 0.33632 109 16 H 1S 0.53085 110 2S 0.34678 111 17 H 1S 0.53043 112 2S 0.34106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092900 0.384179 -0.040547 -0.011311 -0.062450 0.361275 2 C 0.384179 4.997678 0.384179 -0.042125 -0.014442 -0.042125 3 C -0.040547 0.384179 5.092900 0.361275 -0.062450 -0.011311 4 C -0.011311 -0.042125 0.361275 4.901219 0.350467 -0.054870 5 N -0.062450 -0.014442 -0.062450 0.350467 6.813915 0.350467 6 C 0.361275 -0.042125 -0.011311 -0.054870 0.350467 4.901219 7 H -0.042395 0.004458 0.000006 0.005367 -0.035290 0.375858 8 H -0.056223 -0.005185 -0.001781 -0.005482 -0.046297 0.375689 9 H -0.004163 -0.000891 -0.004163 -0.045723 0.305001 -0.045723 10 H -0.001781 -0.005185 -0.056223 0.375689 -0.046297 -0.005482 11 H 0.000006 0.004458 -0.042395 0.375858 -0.035290 0.005367 12 H -0.004414 -0.042742 0.364902 -0.038823 -0.001069 -0.000646 13 H 0.004816 -0.034497 0.350885 -0.025922 0.004813 0.000080 14 H -0.042026 0.372080 -0.042026 -0.004289 -0.000194 -0.004289 15 H -0.033167 0.373547 -0.033167 0.004404 -0.000138 0.004404 16 H 0.364902 -0.042742 -0.004414 -0.000646 -0.001069 -0.038823 17 H 0.350885 -0.034497 0.004816 0.000080 0.004813 -0.025922 7 8 9 10 11 12 1 C -0.042395 -0.056223 -0.004163 -0.001781 0.000006 -0.004414 2 C 0.004458 -0.005185 -0.000891 -0.005185 0.004458 -0.042742 3 C 0.000006 -0.001781 -0.004163 -0.056223 -0.042395 0.364902 4 C 0.005367 -0.005482 -0.045723 0.375689 0.375858 -0.038823 5 N -0.035290 -0.046297 0.305001 -0.046297 -0.035290 -0.001069 6 C 0.375858 0.375689 -0.045723 -0.005482 0.005367 -0.000646 7 H 0.598564 -0.032567 -0.004894 0.000009 -0.000217 -0.000021 8 H -0.032567 0.609854 0.007606 0.007781 0.000009 0.000218 9 H -0.004894 0.007606 0.496239 0.007606 -0.004894 0.004680 10 H 0.000009 0.007781 0.007606 0.609854 -0.032567 0.006080 11 H -0.000217 0.000009 -0.004894 -0.032567 0.598564 -0.004447 12 H -0.000021 0.000218 0.004680 0.006080 -0.004447 0.621918 13 H 0.000016 0.000036 -0.000027 -0.001243 -0.000173 -0.034403 14 H -0.000048 0.005106 0.000170 0.005106 -0.000048 0.006108 15 H -0.000159 -0.000087 -0.000005 -0.000087 -0.000159 -0.004681 16 H -0.004447 0.006080 0.004680 0.000218 -0.000021 0.004975 17 H -0.000173 -0.001243 -0.000027 0.000036 0.000016 -0.000007 13 14 15 16 17 1 C 0.004816 -0.042026 -0.033167 0.364902 0.350885 2 C -0.034497 0.372080 0.373547 -0.042742 -0.034497 3 C 0.350885 -0.042026 -0.033167 -0.004414 0.004816 4 C -0.025922 -0.004289 0.004404 -0.000646 0.000080 5 N 0.004813 -0.000194 -0.000138 -0.001069 0.004813 6 C 0.000080 -0.004289 0.004404 -0.038823 -0.025922 7 H 0.000016 -0.000048 -0.000159 -0.004447 -0.000173 8 H 0.000036 0.005106 -0.000087 0.006080 -0.001243 9 H -0.000027 0.000170 -0.000005 0.004680 -0.000027 10 H -0.001243 0.005106 -0.000087 0.000218 0.000036 11 H -0.000173 -0.000048 -0.000159 -0.000021 0.000016 12 H -0.034403 0.006108 -0.004681 0.004975 -0.000007 13 H 0.613951 -0.004156 -0.002573 -0.000007 -0.000104 14 H -0.004156 0.615154 -0.037287 0.006108 -0.004156 15 H -0.002573 -0.037287 0.604279 -0.004681 -0.002573 16 H -0.000007 0.006108 -0.004681 0.621918 -0.034403 17 H -0.000104 -0.004156 -0.002573 -0.034403 0.613951 Mulliken charges: 1 1 C -0.260487 2 C -0.256146 3 C -0.260487 4 C -0.145169 5 N -0.524489 6 C -0.145169 7 H 0.135935 8 H 0.136486 9 H 0.284529 10 H 0.136486 11 H 0.135935 12 H 0.122372 13 H 0.128509 14 H 0.128686 15 H 0.132128 16 H 0.122372 17 H 0.128509 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009606 2 C 0.004668 3 C -0.009606 4 C 0.127252 5 N -0.239961 6 C 0.127252 Electronic spatial extent (au): = 568.7367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2849 Y= 1.1509 Z= 0.0000 Tot= 1.1856 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7940 YY= -43.3442 ZZ= -37.8735 XY= 0.2889 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5432 YY= -4.0070 ZZ= 1.4638 XY= 0.2889 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1190 YYY= 8.5906 ZZZ= 0.0000 XYY= -1.1796 XXY= -2.9962 XXZ= 0.0000 XZZ= 0.7340 YZZ= -2.7822 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -104.6338 YYYY= -336.9360 ZZZZ= -338.2933 XXXY= 29.4601 XXXZ= 0.0000 YYYX= 37.6961 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.1256 XXZZ= -74.7022 YYZZ= -107.9161 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.7803 N-N= 2.578591698337D+02 E-N=-1.098868867519D+03 KE= 2.494030704144D+02 Symmetry A' KE= 1.678872879851D+02 Symmetry A" KE= 8.151578242931D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.309170 21.960291 2 O -10.199073 15.887537 3 O -10.199063 15.885259 4 O -10.178442 15.885054 5 O -10.175992 15.886014 6 O -10.175975 15.884384 7 O -0.898823 1.655282 8 O -0.775892 1.453652 9 O -0.741960 1.418124 10 O -0.627624 1.461078 11 O -0.614802 1.416168 12 O -0.562787 1.171501 13 O -0.483924 1.033781 14 O -0.446447 1.051082 15 O -0.441504 1.058803 16 O -0.434891 1.118462 17 O -0.393177 1.396963 18 O -0.375385 1.173235 19 O -0.366643 1.272327 20 O -0.342238 1.148131 21 O -0.340607 1.228671 22 O -0.318356 1.133519 23 O -0.309616 1.372917 24 O -0.209005 1.749300 25 V 0.082544 0.942740 26 V 0.108863 0.876847 27 V 0.132515 1.024397 28 V 0.133776 0.953136 29 V 0.157368 1.115723 30 V 0.163968 1.251026 31 V 0.172305 1.115292 32 V 0.173740 0.960857 33 V 0.180116 1.047785 34 V 0.182314 1.151219 35 V 0.189357 1.199312 36 V 0.225370 1.406655 37 V 0.239532 1.457761 38 V 0.252873 1.748434 39 V 0.272701 1.597846 40 V 0.283900 1.626979 41 V 0.296274 1.656246 42 V 0.524115 1.850843 43 V 0.526440 1.734246 44 V 0.549873 1.871958 45 V 0.554229 1.809578 46 V 0.574709 1.987214 47 V 0.590688 1.800431 48 V 0.591398 2.141978 49 V 0.646423 2.554453 50 V 0.649138 2.597640 51 V 0.685749 2.471485 52 V 0.706578 2.463529 53 V 0.734011 2.623768 54 V 0.786340 2.465341 55 V 0.806042 2.461917 56 V 0.836223 2.585553 57 V 0.842973 2.776750 58 V 0.852486 2.651345 59 V 0.855983 2.634888 60 V 0.886471 2.688326 61 V 0.901533 2.263532 62 V 0.902600 2.444652 63 V 0.931715 2.730748 64 V 0.946210 2.606471 65 V 0.952319 2.814155 66 V 0.966323 2.839133 67 V 0.976039 2.601477 68 V 0.986683 2.070216 69 V 1.035168 2.293633 70 V 1.130831 2.234046 71 V 1.201668 2.235894 72 V 1.385918 2.594061 73 V 1.388534 2.677576 74 V 1.396871 2.510997 75 V 1.398827 2.425111 76 V 1.450367 2.464244 77 V 1.575268 2.678031 78 V 1.628246 2.631651 79 V 1.713605 2.810961 80 V 1.733233 2.911186 81 V 1.757529 3.094207 82 V 1.871670 3.283144 83 V 1.911071 3.223002 84 V 1.929096 3.200984 85 V 1.937685 3.345790 86 V 1.987446 3.315705 87 V 2.004701 3.400459 88 V 2.022598 3.312248 89 V 2.078500 3.525562 90 V 2.109095 3.457520 91 V 2.124659 3.496596 92 V 2.151977 3.505740 93 V 2.262341 3.641226 94 V 2.276770 3.668282 95 V 2.354577 3.707748 96 V 2.363653 3.688180 97 V 2.392356 3.739938 98 V 2.396563 3.786884 99 V 2.399233 3.761466 100 V 2.458880 3.863753 101 V 2.630423 4.165810 102 V 2.635503 4.191038 103 V 2.687923 4.261918 104 V 2.726590 4.211437 105 V 2.734940 4.323397 106 V 2.816434 4.440733 107 V 3.925898 10.139492 108 V 4.177780 10.261192 109 V 4.230992 10.344160 110 V 4.421472 10.397463 111 V 4.531645 10.606261 112 V 4.546567 10.425106 Total kinetic energy from orbitals= 2.494030704144D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/100726/Gau-15155.EIn" output file "/scratch/webmo-13362/100726/Gau-15155.EOu" message file "/scratch/webmo-13362/100726/Gau-15155.EMs" fchk file "/scratch/webmo-13362/100726/Gau-15155.EFC" mat. el file "/scratch/webmo-13362/100726/Gau-15155.EUF" Writing Wrt12E file "/scratch/webmo-13362/100726/Gau-15155.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 6328 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C5H11N lp equatorial NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.17596 2 C 1 s Val( 2s) 1.04901 -0.15820 3 C 1 s Ryd( 3s) 0.00060 1.48554 4 C 1 s Ryd( 4s) 0.00004 4.26596 5 C 1 px Val( 2p) 1.20465 -0.06848 6 C 1 px Ryd( 3p) 0.00250 0.79918 7 C 1 py Val( 2p) 1.07555 -0.04537 8 C 1 py Ryd( 3p) 0.00127 0.63902 9 C 1 pz Val( 2p) 1.14077 -0.05592 10 C 1 pz Ryd( 3p) 0.00236 0.72741 11 C 1 dxy Ryd( 3d) 0.00060 1.98785 12 C 1 dxz Ryd( 3d) 0.00081 2.09945 13 C 1 dyz Ryd( 3d) 0.00054 2.03990 14 C 1 dx2y2 Ryd( 3d) 0.00111 2.20063 15 C 1 dz2 Ryd( 3d) 0.00102 2.15714 16 C 2 s Cor( 1s) 2.00000 -10.17841 17 C 2 s Val( 2s) 1.04148 -0.15592 18 C 2 s Ryd( 3s) 0.00056 1.48445 19 C 2 s Ryd( 4s) 0.00004 4.27865 20 C 2 px Val( 2p) 1.17712 -0.06355 21 C 2 px Ryd( 3p) 0.00157 0.70269 22 C 2 py Val( 2p) 1.20407 -0.06747 23 C 2 py Ryd( 3p) 0.00415 0.84931 24 C 2 pz Val( 2p) 1.03085 -0.03676 25 C 2 pz Ryd( 3p) 0.00129 0.63695 26 C 2 dxy Ryd( 3d) 0.00038 1.96368 27 C 2 dxz Ryd( 3d) 0.00052 2.09021 28 C 2 dyz Ryd( 3d) 0.00047 2.05501 29 C 2 dx2y2 Ryd( 3d) 0.00166 2.20344 30 C 2 dz2 Ryd( 3d) 0.00106 2.16610 31 C 3 s Cor( 1s) 2.00000 -10.17596 32 C 3 s Val( 2s) 1.04901 -0.15820 33 C 3 s Ryd( 3s) 0.00060 1.48554 34 C 3 s Ryd( 4s) 0.00004 4.26596 35 C 3 px Val( 2p) 1.20465 -0.06848 36 C 3 px Ryd( 3p) 0.00250 0.79918 37 C 3 py Val( 2p) 1.07555 -0.04537 38 C 3 py Ryd( 3p) 0.00127 0.63902 39 C 3 pz Val( 2p) 1.14077 -0.05592 40 C 3 pz Ryd( 3p) 0.00236 0.72741 41 C 3 dxy Ryd( 3d) 0.00060 1.98785 42 C 3 dxz Ryd( 3d) 0.00081 2.09945 43 C 3 dyz Ryd( 3d) 0.00054 2.03990 44 C 3 dx2y2 Ryd( 3d) 0.00111 2.20063 45 C 3 dz2 Ryd( 3d) 0.00102 2.15714 46 C 4 s Cor( 1s) 2.00000 -10.19904 47 C 4 s Val( 2s) 1.02165 -0.15186 48 C 4 s Ryd( 3s) 0.00099 1.40426 49 C 4 s Ryd( 4s) 0.00005 4.31498 50 C 4 px Val( 2p) 1.17901 -0.07080 51 C 4 px Ryd( 3p) 0.00301 0.77591 52 C 4 py Val( 2p) 1.03816 -0.03498 53 C 4 py Ryd( 3p) 0.00340 0.63550 54 C 4 pz Val( 2p) 1.01051 -0.04337 55 C 4 pz Ryd( 3p) 0.00351 0.75227 56 C 4 dxy Ryd( 3d) 0.00079 2.02005 57 C 4 dxz Ryd( 3d) 0.00108 2.10230 58 C 4 dyz Ryd( 3d) 0.00123 2.07102 59 C 4 dx2y2 Ryd( 3d) 0.00132 2.19788 60 C 4 dz2 Ryd( 3d) 0.00127 2.16943 61 N 5 s Cor( 1s) 2.00000 -14.30915 62 N 5 s Val( 2s) 1.36078 -0.41289 63 N 5 s Ryd( 3s) 0.00061 1.67872 64 N 5 s Ryd( 4s) 0.00002 3.80922 65 N 5 px Val( 2p) 1.32940 -0.15879 66 N 5 px Ryd( 3p) 0.00200 1.00783 67 N 5 py Val( 2p) 1.78025 -0.19948 68 N 5 py Ryd( 3p) 0.00666 0.89737 69 N 5 pz Val( 2p) 1.20936 -0.13479 70 N 5 pz Ryd( 3p) 0.00191 0.98363 71 N 5 dxy Ryd( 3d) 0.00164 2.02005 72 N 5 dxz Ryd( 3d) 0.00033 2.15284 73 N 5 dyz Ryd( 3d) 0.00169 2.16823 74 N 5 dx2y2 Ryd( 3d) 0.00202 2.08348 75 N 5 dz2 Ryd( 3d) 0.00103 2.21747 76 C 6 s Cor( 1s) 2.00000 -10.19904 77 C 6 s Val( 2s) 1.02165 -0.15186 78 C 6 s Ryd( 3s) 0.00099 1.40426 79 C 6 s Ryd( 4s) 0.00005 4.31498 80 C 6 px Val( 2p) 1.17901 -0.07080 81 C 6 px Ryd( 3p) 0.00301 0.77591 82 C 6 py Val( 2p) 1.03816 -0.03498 83 C 6 py Ryd( 3p) 0.00340 0.63550 84 C 6 pz Val( 2p) 1.01051 -0.04337 85 C 6 pz Ryd( 3p) 0.00351 0.75227 86 C 6 dxy Ryd( 3d) 0.00079 2.02005 87 C 6 dxz Ryd( 3d) 0.00108 2.10230 88 C 6 dyz Ryd( 3d) 0.00123 2.07102 89 C 6 dx2y2 Ryd( 3d) 0.00132 2.19788 90 C 6 dz2 Ryd( 3d) 0.00127 2.16943 91 H 7 s Val( 1s) 0.76534 0.11197 92 H 7 s Ryd( 2s) 0.00112 0.64439 93 H 8 s Val( 1s) 0.77864 0.10105 94 H 8 s Ryd( 2s) 0.00197 0.67941 95 H 9 s Val( 1s) 0.62795 0.14342 96 H 9 s Ryd( 2s) 0.00273 0.69585 97 H 10 s Val( 1s) 0.77864 0.10105 98 H 10 s Ryd( 2s) 0.00197 0.67941 99 H 11 s Val( 1s) 0.76534 0.11197 100 H 11 s Ryd( 2s) 0.00112 0.64439 101 H 12 s Val( 1s) 0.77686 0.09720 102 H 12 s Ryd( 2s) 0.00208 0.68111 103 H 13 s Val( 1s) 0.76089 0.10874 104 H 13 s Ryd( 2s) 0.00152 0.66239 105 H 14 s Val( 1s) 0.77301 0.10104 106 H 14 s Ryd( 2s) 0.00190 0.68346 107 H 15 s Val( 1s) 0.75997 0.11357 108 H 15 s Ryd( 2s) 0.00112 0.65914 109 H 16 s Val( 1s) 0.77686 0.09720 110 H 16 s Ryd( 2s) 0.00208 0.68111 111 H 17 s Val( 1s) 0.76089 0.10874 112 H 17 s Ryd( 2s) 0.00152 0.66239 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.48080 2.00000 4.46997 0.01083 6.48080 C 2 -0.46522 2.00000 4.45353 0.01170 6.46522 C 3 -0.48080 2.00000 4.46997 0.01083 6.48080 C 4 -0.26598 2.00000 4.24932 0.01666 6.26598 N 5 -0.69769 2.00000 5.67979 0.01790 7.69769 C 6 -0.26598 2.00000 4.24932 0.01666 6.26598 H 7 0.23354 0.00000 0.76534 0.00112 0.76646 H 8 0.21939 0.00000 0.77864 0.00197 0.78061 H 9 0.36932 0.00000 0.62795 0.00273 0.63068 H 10 0.21939 0.00000 0.77864 0.00197 0.78061 H 11 0.23354 0.00000 0.76534 0.00112 0.76646 H 12 0.22106 0.00000 0.77686 0.00208 0.77894 H 13 0.23759 0.00000 0.76089 0.00152 0.76241 H 14 0.22509 0.00000 0.77301 0.00190 0.77491 H 15 0.23891 0.00000 0.75997 0.00112 0.76109 H 16 0.22106 0.00000 0.77686 0.00208 0.77894 H 17 0.23759 0.00000 0.76089 0.00152 0.76241 ==================================================================== * Total * 0.00000 11.99998 35.89631 0.10371 48.00000 Natural Population --------------------------------------------------------- Core 11.99998 ( 99.9999% of 12) Valence 35.89631 ( 99.7120% of 36) Natural Minimal Basis 47.89629 ( 99.7839% of 48) Natural Rydberg Basis 0.10371 ( 0.2161% of 48) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.05)2p( 3.42)3p( 0.01) C 2 [core]2s( 1.04)2p( 3.41)3p( 0.01) C 3 [core]2s( 1.05)2p( 3.42)3p( 0.01) C 4 [core]2s( 1.02)2p( 3.23)3p( 0.01)3d( 0.01) N 5 [core]2s( 1.36)2p( 4.32)3p( 0.01)3d( 0.01) C 6 [core]2s( 1.02)2p( 3.23)3p( 0.01)3d( 0.01) H 7 1s( 0.77) H 8 1s( 0.78) H 9 1s( 0.63) H 10 1s( 0.78) H 11 1s( 0.77) H 12 1s( 0.78) H 13 1s( 0.76) H 14 1s( 0.77) H 15 1s( 0.76) H 16 1s( 0.78) H 17 1s( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 47.65592 0.34408 6 17 0 1 0 0 2 2 1.43 47.65592 0.34408 6 17 0 1 0 0 3 2 1.90 47.65592 0.34408 6 17 0 1 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99998 (100.000% of 12) Valence Lewis 35.65594 ( 99.044% of 36) ================== ============================= Total Lewis 47.65592 ( 99.283% of 48) ----------------------------------------------------- Valence non-Lewis 0.28248 ( 0.589% of 48) Rydberg non-Lewis 0.06159 ( 0.128% of 48) ================== ============================= Total non-Lewis 0.34408 ( 0.717% of 48) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 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 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 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 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 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 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 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 0.0000 0.0000 5. (2.00000) CR ( 1) N 5 s(100.00%) 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 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 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 0.0000 0.0000 7. (1.92449) LP ( 1) N 5 s( 18.70%)p 4.34( 81.22%)d 0.00( 0.08%) 0.0000 0.4324 -0.0036 -0.0001 -0.0848 0.0053 -0.8966 0.0331 0.0000 0.0000 -0.0047 0.0000 0.0000 0.0251 0.0138 8. (1.98507) BD ( 1) C 1- C 2 ( 49.98%) 0.7070* C 1 s( 27.12%)p 2.69( 72.83%)d 0.00( 0.05%) 0.0000 0.5207 -0.0067 -0.0026 -0.3631 -0.0092 0.3315 0.0216 -0.6971 0.0067 -0.0057 0.0141 -0.0108 0.0006 0.0127 ( 50.02%) 0.7072* C 2 s( 26.96%)p 2.71( 72.99%)d 0.00( 0.05%) 0.0000 0.5192 -0.0064 -0.0024 0.3612 -0.0022 -0.3152 0.0187 0.7066 0.0181 -0.0075 0.0135 -0.0126 0.0005 0.0105 9. (1.98981) BD ( 1) C 1- C 6 ( 50.69%) 0.7120* C 1 s( 26.81%)p 2.73( 73.14%)d 0.00( 0.05%) 0.0000 0.5177 -0.0069 -0.0020 -0.0009 0.0017 -0.8548 -0.0072 -0.0195 0.0184 0.0002 0.0006 0.0031 -0.0198 -0.0109 ( 49.31%) 0.7022* C 6 s( 28.73%)p 2.48( 71.21%)d 0.00( 0.06%) 0.0000 0.5360 -0.0031 -0.0024 0.0172 0.0038 0.8432 0.0067 0.0096 0.0268 0.0004 0.0009 0.0001 -0.0202 -0.0122 10. (1.98196) BD ( 1) C 1- H 16 ( 61.28%) 0.7828* C 1 s( 22.50%)p 3.44( 77.41%)d 0.00( 0.09%) 0.0000 0.4743 0.0083 0.0022 0.8301 -0.0088 0.2850 0.0076 0.0575 0.0175 0.0152 0.0022 0.0007 0.0210 -0.0150 ( 38.72%) 0.6223* H 16 s(100.00%) 1.0000 0.0033 11. (1.98089) BD ( 1) C 1- H 17 ( 61.96%) 0.7872* C 1 s( 23.54%)p 3.24( 76.38%)d 0.00( 0.09%) 0.0000 0.4851 0.0023 0.0018 -0.4213 0.0164 0.2776 0.0027 0.7134 -0.0044 -0.0075 -0.0203 0.0127 0.0036 0.0147 ( 38.04%) 0.6168* H 17 s(100.00%) 1.0000 0.0022 12. (1.98507) BD ( 1) C 2- C 3 ( 50.02%) 0.7072* C 2 s( 26.96%)p 2.71( 72.99%)d 0.00( 0.05%) 0.0000 0.5192 -0.0064 -0.0024 0.3612 -0.0022 -0.3152 0.0187 -0.7066 -0.0181 -0.0075 -0.0135 0.0126 0.0005 0.0105 ( 49.98%) 0.7070* C 3 s( 27.12%)p 2.69( 72.83%)d 0.00( 0.05%) 0.0000 0.5207 -0.0067 -0.0026 -0.3631 -0.0092 0.3315 0.0216 0.6971 -0.0067 -0.0057 -0.0141 0.0108 0.0006 0.0127 13. (1.98186) BD ( 1) C 2- H 14 ( 61.47%) 0.7840* C 2 s( 22.43%)p 3.45( 77.48%)d 0.00( 0.09%) 0.0000 0.4735 0.0090 0.0023 -0.8566 -0.0001 -0.2014 0.0227 0.0000 0.0000 0.0128 0.0000 0.0000 0.0228 -0.0150 ( 38.53%) 0.6207* H 14 s(100.00%) 1.0000 0.0034 14. (1.98346) BD ( 1) C 2- H 15 ( 62.03%) 0.7876* C 2 s( 23.59%)p 3.24( 76.32%)d 0.00( 0.09%) 0.0000 0.4857 0.0013 0.0018 0.0631 -0.0140 0.8712 -0.0111 0.0000 0.0000 0.0038 0.0000 0.0000 -0.0250 -0.0147 ( 37.97%) 0.6162* H 15 s(100.00%) 1.0000 0.0015 15. (1.98981) BD ( 1) C 3- C 4 ( 50.69%) 0.7120* C 3 s( 26.81%)p 2.73( 73.14%)d 0.00( 0.05%) 0.0000 0.5177 -0.0069 -0.0020 -0.0009 0.0017 -0.8548 -0.0072 0.0195 -0.0184 0.0002 -0.0006 -0.0031 -0.0198 -0.0109 ( 49.31%) 0.7022* C 4 s( 28.73%)p 2.48( 71.21%)d 0.00( 0.06%) 0.0000 0.5360 -0.0031 -0.0024 0.0172 0.0038 0.8432 0.0067 -0.0096 -0.0268 0.0004 -0.0009 -0.0001 -0.0202 -0.0122 16. (1.98196) BD ( 1) C 3- H 12 ( 61.28%) 0.7828* C 3 s( 22.50%)p 3.44( 77.41%)d 0.00( 0.09%) 0.0000 0.4743 0.0083 0.0022 0.8301 -0.0088 0.2850 0.0076 -0.0575 -0.0175 0.0152 -0.0022 -0.0007 0.0210 -0.0150 ( 38.72%) 0.6223* H 12 s(100.00%) 1.0000 0.0033 17. (1.98089) BD ( 1) C 3- H 13 ( 61.96%) 0.7872* C 3 s( 23.54%)p 3.24( 76.38%)d 0.00( 0.09%) 0.0000 0.4851 0.0023 0.0018 -0.4213 0.0164 0.2776 0.0027 -0.7134 0.0044 -0.0075 0.0203 -0.0127 0.0036 0.0147 ( 38.04%) 0.6168* H 13 s(100.00%) 1.0000 0.0022 18. (1.98962) BD ( 1) C 4- N 5 ( 40.10%) 0.6332* C 4 s( 23.68%)p 3.22( 76.19%)d 0.01( 0.12%) 0.0000 0.4862 -0.0210 -0.0021 0.3667 0.0211 -0.3075 -0.0409 0.7285 0.0103 -0.0091 0.0211 -0.0176 0.0014 0.0196 ( 59.90%) 0.7740* N 5 s( 29.75%)p 2.36( 70.15%)d 0.00( 0.10%) 0.0000 0.5454 0.0001 0.0013 -0.3393 -0.0010 0.2948 -0.0146 -0.7062 -0.0246 -0.0143 0.0086 -0.0254 -0.0008 0.0088 19. (1.98149) BD ( 1) C 4- H 10 ( 61.33%) 0.7831* C 4 s( 23.39%)p 3.27( 76.51%)d 0.00( 0.10%) 0.0000 0.4835 0.0129 0.0020 -0.8239 0.0155 -0.2910 -0.0140 -0.0309 -0.0157 0.0161 0.0003 0.0012 0.0214 -0.0153 ( 38.67%) 0.6219* H 10 s(100.00%) 1.0000 0.0046 20. (1.98336) BD ( 1) C 4- H 11 ( 61.79%) 0.7861* C 4 s( 24.16%)p 3.13( 75.74%)d 0.00( 0.09%) 0.0000 0.4916 0.0027 0.0018 0.4292 -0.0183 -0.3281 -0.0051 -0.6819 0.0152 -0.0093 -0.0207 0.0161 0.0035 0.0117 ( 38.21%) 0.6181* H 11 s(100.00%) 1.0000 0.0020 21. (1.98962) BD ( 1) N 5- C 6 ( 59.90%) 0.7740* N 5 s( 29.75%)p 2.36( 70.15%)d 0.00( 0.10%) 0.0000 0.5454 0.0001 0.0013 -0.3393 -0.0010 0.2948 -0.0146 0.7062 0.0246 -0.0143 -0.0086 0.0254 -0.0008 0.0088 ( 40.10%) 0.6332* C 6 s( 23.68%)p 3.22( 76.19%)d 0.01( 0.12%) 0.0000 0.4862 -0.0210 -0.0021 0.3667 0.0211 -0.3075 -0.0409 -0.7285 -0.0103 -0.0091 -0.0211 0.0176 0.0014 0.0196 22. (1.98171) BD ( 1) N 5- H 9 ( 68.87%) 0.8299* N 5 s( 21.73%)p 3.59( 78.12%)d 0.01( 0.15%) 0.0000 0.4662 0.0028 -0.0025 0.8718 0.0220 0.1418 -0.0234 0.0000 0.0000 0.0281 0.0000 0.0000 0.0222 -0.0133 ( 31.13%) 0.5579* H 9 s(100.00%) 1.0000 0.0063 23. (1.98336) BD ( 1) C 6- H 7 ( 61.79%) 0.7861* C 6 s( 24.16%)p 3.13( 75.74%)d 0.00( 0.09%) 0.0000 0.4916 0.0027 0.0018 0.4292 -0.0183 -0.3281 -0.0051 0.6819 -0.0152 -0.0093 0.0207 -0.0161 0.0035 0.0117 ( 38.21%) 0.6181* H 7 s(100.00%) 1.0000 0.0020 24. (1.98149) BD ( 1) C 6- H 8 ( 61.33%) 0.7831* C 6 s( 23.39%)p 3.27( 76.51%)d 0.00( 0.10%) 0.0000 0.4835 0.0129 0.0020 -0.8239 0.0155 -0.2910 -0.0140 0.0309 0.0157 0.0161 -0.0003 -0.0012 0.0214 -0.0153 ( 38.67%) 0.6219* H 8 s(100.00%) 1.0000 0.0046 ---------------- non-Lewis ---------------------------------------------------- 25. (0.01456) BD*( 1) C 1- C 2 ( 50.02%) 0.7072* C 1 s( 27.12%)p 2.69( 72.83%)d 0.00( 0.05%) 0.0000 0.5207 -0.0067 -0.0026 -0.3631 -0.0092 0.3315 0.0216 -0.6971 0.0067 -0.0057 0.0141 -0.0108 0.0006 0.0127 ( 49.98%) -0.7070* C 2 s( 26.96%)p 2.71( 72.99%)d 0.00( 0.05%) 0.0000 0.5192 -0.0064 -0.0024 0.3612 -0.0022 -0.3152 0.0187 0.7066 0.0181 -0.0075 0.0135 -0.0126 0.0005 0.0105 26. (0.02944) BD*( 1) C 1- C 6 ( 49.31%) 0.7022* C 1 s( 26.81%)p 2.73( 73.14%)d 0.00( 0.05%) 0.0000 -0.5177 0.0069 0.0020 0.0009 -0.0017 0.8548 0.0072 0.0195 -0.0184 -0.0002 -0.0006 -0.0031 0.0198 0.0109 ( 50.69%) -0.7120* C 6 s( 28.73%)p 2.48( 71.21%)d 0.00( 0.06%) 0.0000 -0.5360 0.0031 0.0024 -0.0172 -0.0038 -0.8432 -0.0067 -0.0096 -0.0268 -0.0004 -0.0009 -0.0001 0.0202 0.0122 27. (0.01529) BD*( 1) C 1- H 16 ( 38.72%) 0.6223* C 1 s( 22.50%)p 3.44( 77.41%)d 0.00( 0.09%) 0.0000 -0.4743 -0.0083 -0.0022 -0.8301 0.0088 -0.2850 -0.0076 -0.0575 -0.0175 -0.0152 -0.0022 -0.0007 -0.0210 0.0150 ( 61.28%) -0.7828* H 16 s(100.00%) -1.0000 -0.0033 28. (0.01189) BD*( 1) C 1- H 17 ( 38.04%) 0.6168* C 1 s( 23.54%)p 3.24( 76.38%)d 0.00( 0.09%) 0.0000 -0.4851 -0.0023 -0.0018 0.4213 -0.0164 -0.2776 -0.0027 -0.7134 0.0044 0.0075 0.0203 -0.0127 -0.0036 -0.0147 ( 61.96%) -0.7872* H 17 s(100.00%) -1.0000 -0.0022 29. (0.01456) BD*( 1) C 2- C 3 ( 49.98%) 0.7070* C 2 s( 26.96%)p 2.71( 72.99%)d 0.00( 0.05%) 0.0000 -0.5192 0.0064 0.0024 -0.3612 0.0022 0.3152 -0.0187 0.7066 0.0181 0.0075 0.0135 -0.0126 -0.0005 -0.0105 ( 50.02%) -0.7072* C 3 s( 27.12%)p 2.69( 72.83%)d 0.00( 0.05%) 0.0000 -0.5207 0.0067 0.0026 0.3631 0.0092 -0.3315 -0.0216 -0.6971 0.0067 0.0057 0.0141 -0.0108 -0.0006 -0.0127 30. (0.01538) BD*( 1) C 2- H 14 ( 38.53%) 0.6207* C 2 s( 22.43%)p 3.45( 77.48%)d 0.00( 0.09%) 0.0000 -0.4735 -0.0090 -0.0023 0.8566 0.0001 0.2014 -0.0227 0.0000 0.0000 -0.0128 0.0000 0.0000 -0.0228 0.0150 ( 61.47%) -0.7840* H 14 s(100.00%) -1.0000 -0.0034 31. (0.01089) BD*( 1) C 2- H 15 ( 37.97%) 0.6162* C 2 s( 23.59%)p 3.24( 76.32%)d 0.00( 0.09%) 0.0000 -0.4857 -0.0013 -0.0018 -0.0631 0.0140 -0.8712 0.0111 0.0000 0.0000 -0.0038 0.0000 0.0000 0.0250 0.0147 ( 62.03%) -0.7876* H 15 s(100.00%) -1.0000 -0.0015 32. (0.02944) BD*( 1) C 3- C 4 ( 49.31%) 0.7022* C 3 s( 26.81%)p 2.73( 73.14%)d 0.00( 0.05%) 0.0000 -0.5177 0.0069 0.0020 0.0009 -0.0017 0.8548 0.0072 -0.0195 0.0184 -0.0002 0.0006 0.0031 0.0198 0.0109 ( 50.69%) -0.7120* C 4 s( 28.73%)p 2.48( 71.21%)d 0.00( 0.06%) 0.0000 -0.5360 0.0031 0.0024 -0.0172 -0.0038 -0.8432 -0.0067 0.0096 0.0268 -0.0004 0.0009 0.0001 0.0202 0.0122 33. (0.01529) BD*( 1) C 3- H 12 ( 38.72%) 0.6223* C 3 s( 22.50%)p 3.44( 77.41%)d 0.00( 0.09%) 0.0000 -0.4743 -0.0083 -0.0022 -0.8301 0.0088 -0.2850 -0.0076 0.0575 0.0175 -0.0152 0.0022 0.0007 -0.0210 0.0150 ( 61.28%) -0.7828* H 12 s(100.00%) -1.0000 -0.0033 34. (0.01189) BD*( 1) C 3- H 13 ( 38.04%) 0.6168* C 3 s( 23.54%)p 3.24( 76.38%)d 0.00( 0.09%) 0.0000 -0.4851 -0.0023 -0.0018 0.4213 -0.0164 -0.2776 -0.0027 0.7134 -0.0044 0.0075 -0.0203 0.0127 -0.0036 -0.0147 ( 61.96%) -0.7872* H 13 s(100.00%) -1.0000 -0.0022 35. (0.01648) BD*( 1) C 4- N 5 ( 59.90%) 0.7740* C 4 s( 23.68%)p 3.22( 76.19%)d 0.01( 0.12%) 0.0000 0.4862 -0.0210 -0.0021 0.3667 0.0211 -0.3075 -0.0409 0.7285 0.0103 -0.0091 0.0211 -0.0176 0.0014 0.0196 ( 40.10%) -0.6332* N 5 s( 29.75%)p 2.36( 70.15%)d 0.00( 0.10%) 0.0000 0.5454 0.0001 0.0013 -0.3393 -0.0010 0.2948 -0.0146 -0.7062 -0.0246 -0.0143 0.0086 -0.0254 -0.0008 0.0088 36. (0.02011) BD*( 1) C 4- H 10 ( 38.67%) 0.6219* C 4 s( 23.39%)p 3.27( 76.51%)d 0.00( 0.10%) 0.0000 -0.4835 -0.0129 -0.0020 0.8239 -0.0155 0.2910 0.0140 0.0309 0.0157 -0.0161 -0.0003 -0.0012 -0.0214 0.0153 ( 61.33%) -0.7831* H 10 s(100.00%) -1.0000 -0.0046 37. (0.01226) BD*( 1) C 4- H 11 ( 38.21%) 0.6181* C 4 s( 24.16%)p 3.13( 75.74%)d 0.00( 0.09%) 0.0000 -0.4916 -0.0027 -0.0018 -0.4292 0.0183 0.3281 0.0051 0.6819 -0.0152 0.0093 0.0207 -0.0161 -0.0035 -0.0117 ( 61.79%) -0.7861* H 11 s(100.00%) -1.0000 -0.0020 38. (0.01648) BD*( 1) N 5- C 6 ( 40.10%) 0.6332* N 5 s( 29.75%)p 2.36( 70.15%)d 0.00( 0.10%) 0.0000 -0.5454 -0.0001 -0.0013 0.3393 0.0010 -0.2948 0.0146 -0.7062 -0.0246 0.0143 0.0086 -0.0254 0.0008 -0.0088 ( 59.90%) -0.7740* C 6 s( 23.68%)p 3.22( 76.19%)d 0.01( 0.12%) 0.0000 -0.4862 0.0210 0.0021 -0.3667 -0.0211 0.3075 0.0409 0.7285 0.0103 0.0091 0.0211 -0.0176 -0.0014 -0.0196 39. (0.01613) BD*( 1) N 5- H 9 ( 31.13%) 0.5579* N 5 s( 21.73%)p 3.59( 78.12%)d 0.01( 0.15%) 0.0000 -0.4662 -0.0028 0.0025 -0.8718 -0.0220 -0.1418 0.0234 0.0000 0.0000 -0.0281 0.0000 0.0000 -0.0222 0.0133 ( 68.87%) -0.8299* H 9 s(100.00%) -1.0000 -0.0063 40. (0.01226) BD*( 1) C 6- H 7 ( 38.21%) 0.6181* C 6 s( 24.16%)p 3.13( 75.74%)d 0.00( 0.09%) 0.0000 -0.4916 -0.0027 -0.0018 -0.4292 0.0183 0.3281 0.0051 -0.6819 0.0152 0.0093 -0.0207 0.0161 -0.0035 -0.0117 ( 61.79%) -0.7861* H 7 s(100.00%) -1.0000 -0.0020 41. (0.02011) BD*( 1) C 6- H 8 ( 38.67%) 0.6219* C 6 s( 23.39%)p 3.27( 76.51%)d 0.00( 0.10%) 0.0000 -0.4835 -0.0129 -0.0020 0.8239 -0.0155 0.2910 0.0140 -0.0309 -0.0157 -0.0161 0.0003 0.0012 -0.0214 0.0153 ( 61.33%) -0.7831* H 8 s(100.00%) -1.0000 -0.0046 42. (0.00332) RY ( 1) C 1 s( 2.37%)p37.92( 89.86%)d 3.28( 7.77%) 0.0000 -0.0119 0.1535 0.0018 -0.0258 -0.7371 0.0017 0.0885 0.0212 0.5884 0.0928 0.1294 -0.0581 0.0969 -0.1989 43. (0.00111) RY ( 2) C 1 s( 4.32%)p15.80( 68.31%)d 6.33( 27.37%) 0.0000 0.0145 0.2071 -0.0110 -0.0063 -0.4536 -0.0089 -0.3576 -0.0095 -0.5910 0.2807 -0.0262 0.3483 0.2604 0.0708 44. (0.00078) RY ( 3) C 1 s( 1.15%)p73.98( 85.33%)d11.72( 13.51%) 0.0000 -0.0009 0.1068 -0.0117 0.0023 -0.1866 -0.0115 0.7989 0.0118 -0.4243 0.1855 -0.0640 -0.1661 -0.2224 -0.1400 45. (0.00034) RY ( 4) C 1 s( 87.84%)p 0.04( 3.32%)d 0.10( 8.84%) 0.0000 0.0016 0.9203 -0.1775 0.0021 0.1663 -0.0009 -0.0454 -0.0064 0.0587 -0.1767 0.0714 -0.0137 -0.1953 0.1173 46. (0.00015) RY ( 5) C 1 s( 0.13%)p29.35( 3.90%)d99.99( 95.96%) 0.0000 -0.0011 0.0311 0.0190 -0.0003 0.0450 -0.0018 -0.1227 0.0012 0.1482 0.6926 -0.1871 -0.4178 -0.1216 0.5055 47. (0.00010) RY ( 6) C 1 s( 0.15%)p32.08( 4.67%)d99.99( 95.18%) 0.0000 0.0057 0.0192 0.0325 -0.0032 -0.0007 -0.0154 -0.0121 0.0207 -0.2142 -0.1428 0.6097 -0.5862 0.4533 0.1033 48. (0.00006) RY ( 7) C 1 s( 1.06%)p14.52( 15.42%)d78.63( 83.52%) 49. (0.00002) RY ( 8) C 1 s( 13.33%)p 1.68( 22.35%)d 4.83( 64.32%) 50. (0.00000) RY ( 9) C 1 s( 34.76%)p 0.03( 0.87%)d 1.85( 64.37%) 51. (0.00000) RY (10) C 1 s( 54.92%)p 0.11( 6.20%)d 0.71( 38.87%) 52. (0.00378) RY ( 1) C 2 s( 2.06%)p43.19( 89.07%)d 4.30( 8.87%) 0.0000 -0.0165 0.1426 -0.0051 0.0140 0.4158 0.0344 0.8464 0.0000 0.0000 0.0659 0.0000 0.0000 0.2829 0.0660 53. (0.00123) RY ( 2) C 2 s( 2.72%)p25.86( 70.36%)d 9.90( 26.92%) 0.0000 0.0150 0.1640 -0.0084 0.0121 0.7470 -0.0079 -0.3813 0.0000 0.0000 -0.0621 0.0000 0.0000 0.0937 -0.5065 54. (0.00068) RY ( 3) C 2 s( 0.00%)p 1.00( 89.98%)d 0.11( 10.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0175 0.9484 0.0000 -0.3133 0.0443 0.0000 0.0000 55. (0.00031) RY ( 4) C 2 s( 88.84%)p 0.02( 2.15%)d 0.10( 9.00%) 0.0000 0.0006 0.9252 -0.1802 0.0012 -0.1463 -0.0072 -0.0089 0.0000 0.0000 -0.2103 0.0000 0.0000 -0.1972 0.0830 56. (0.00019) RY ( 5) C 2 s( 0.00%)p 1.00( 1.46%)d67.32( 98.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 0.1209 0.0000 0.4882 0.8643 0.0000 0.0000 57. (0.00008) RY ( 6) C 2 s( 0.00%)p 1.00( 8.62%)d10.60( 91.38%) 58. (0.00004) RY ( 7) C 2 s( 20.85%)p 1.00( 20.77%)d 2.80( 58.38%) 59. (0.00000) RY ( 8) C 2 s( 20.14%)p 0.19( 3.86%)d 3.77( 76.01%) 60. (0.00000) RY ( 9) C 2 s( 1.54%)p 4.57( 7.05%)d59.24( 91.41%) 61. (0.00000) RY (10) C 2 s( 63.89%)p 0.11( 6.91%)d 0.46( 29.20%) 62. (0.00332) RY ( 1) C 3 s( 2.37%)p37.92( 89.86%)d 3.28( 7.77%) 0.0000 -0.0119 0.1535 0.0018 -0.0258 -0.7371 0.0017 0.0885 -0.0212 -0.5884 0.0928 -0.1294 0.0581 0.0969 -0.1989 63. (0.00111) RY ( 2) C 3 s( 4.32%)p15.80( 68.31%)d 6.33( 27.37%) 0.0000 0.0145 0.2071 -0.0110 -0.0063 -0.4536 -0.0089 -0.3576 0.0095 0.5910 0.2807 0.0262 -0.3483 0.2604 0.0708 64. (0.00078) RY ( 3) C 3 s( 1.15%)p73.98( 85.33%)d11.72( 13.51%) 0.0000 -0.0009 0.1068 -0.0117 0.0023 -0.1866 -0.0115 0.7989 -0.0118 0.4243 0.1855 0.0640 0.1661 -0.2224 -0.1400 65. (0.00034) RY ( 4) C 3 s( 87.84%)p 0.04( 3.32%)d 0.10( 8.84%) 0.0000 0.0016 0.9203 -0.1775 0.0021 0.1663 -0.0009 -0.0454 0.0064 -0.0587 -0.1767 -0.0714 0.0137 -0.1953 0.1173 66. (0.00015) RY ( 5) C 3 s( 0.13%)p29.35( 3.90%)d99.99( 95.96%) 0.0000 -0.0011 0.0311 0.0190 -0.0003 0.0450 -0.0018 -0.1227 -0.0012 -0.1482 0.6926 0.1871 0.4178 -0.1216 0.5055 67. (0.00010) RY ( 6) C 3 s( 0.15%)p32.08( 4.67%)d99.99( 95.18%) 0.0000 0.0057 0.0192 0.0325 -0.0032 -0.0007 -0.0154 -0.0121 -0.0207 0.2142 -0.1428 -0.6097 0.5862 0.4533 0.1033 68. (0.00006) RY ( 7) C 3 s( 1.06%)p14.52( 15.42%)d78.63( 83.52%) 69. (0.00002) RY ( 8) C 3 s( 13.33%)p 1.68( 22.35%)d 4.83( 64.32%) 70. (0.00000) RY ( 9) C 3 s( 34.76%)p 0.03( 0.87%)d 1.85( 64.37%) 71. (0.00000) RY (10) C 3 s( 54.92%)p 0.11( 6.20%)d 0.71( 38.87%) 72. (0.00402) RY ( 1) C 4 s( 3.30%)p25.75( 84.91%)d 3.58( 11.80%) 0.0000 -0.0138 0.1810 -0.0024 0.0334 0.6098 -0.0182 -0.0735 -0.0239 -0.6854 0.0492 0.1294 -0.2055 0.0197 -0.2371 73. (0.00281) RY ( 2) C 4 s( 1.59%)p47.46( 75.26%)d14.60( 23.16%) 0.0000 -0.0189 0.1100 -0.0584 0.0002 0.3542 0.0357 -0.7131 -0.0234 0.3416 0.1858 0.1406 0.2807 0.2876 0.1256 74. (0.00110) RY ( 3) C 4 s( 1.14%)p47.25( 54.01%)d39.23( 44.85%) 0.0000 0.0145 0.0963 0.0442 0.0198 0.3346 -0.0043 0.6308 0.0238 0.1711 0.2887 -0.0253 0.5027 0.3120 -0.1203 75. (0.00041) RY ( 4) C 4 s( 9.49%)p 2.95( 28.04%)d 6.58( 62.47%) 0.0000 0.0008 0.3018 -0.0623 0.0047 -0.3959 0.0027 -0.0108 0.0109 -0.3513 -0.3855 0.4213 0.3646 0.3950 0.0978 76. (0.00034) RY ( 5) C 4 s( 70.84%)p 0.01( 0.48%)d 0.40( 28.68%) 0.0000 0.0053 0.8183 -0.1968 0.0039 -0.0583 -0.0065 0.0190 0.0226 0.0226 0.1538 -0.2479 0.0588 -0.3883 0.2177 77. (0.00025) RY ( 6) C 4 s( 2.10%)p 4.55( 9.55%)d42.08( 88.35%) 0.0000 0.0010 0.1361 -0.0498 -0.0004 0.1072 -0.0074 -0.0787 0.0072 0.2787 -0.5216 -0.0169 0.1978 -0.2561 -0.7116 78. (0.00003) RY ( 7) C 4 s( 9.81%)p 2.80( 27.44%)d 6.40( 62.75%) 79. (0.00001) RY ( 8) C 4 s( 27.62%)p 0.21( 5.75%)d 2.41( 66.62%) 80. (0.00000) RY ( 9) C 4 s( 52.37%)p 0.12( 6.22%)d 0.79( 41.41%) 81. (0.00000) RY (10) C 4 s( 21.76%)p 0.40( 8.68%)d 3.20( 69.56%) 82. (0.00383) RY ( 1) N 5 s( 2.02%)p46.65( 94.32%)d 1.81( 3.66%) 0.0000 0.0122 0.1416 -0.0040 0.0109 0.2789 0.0350 0.9295 0.0000 0.0000 -0.0725 0.0000 0.0000 -0.1664 -0.0608 83. (0.00129) RY ( 2) N 5 s( 4.58%)p15.94( 73.00%)d 4.89( 22.42%) 0.0000 0.0122 0.2135 0.0090 0.0076 -0.8256 0.0065 0.2199 0.0000 0.0000 -0.0216 0.0000 0.0000 0.1954 -0.4307 84. (0.00051) RY ( 3) N 5 s( 0.00%)p 1.00( 75.54%)d 0.32( 24.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0135 0.8690 0.0000 0.3495 -0.3499 0.0000 0.0000 85. (0.00048) RY ( 4) N 5 s( 90.19%)p 0.06( 5.77%)d 0.04( 4.04%) 0.0000 -0.0031 0.9495 0.0186 0.0009 0.1229 -0.0132 -0.2060 0.0000 0.0000 -0.1444 0.0000 0.0000 -0.1090 0.0877 86. (0.00018) RY ( 5) N 5 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0181 0.0143 0.0000 0.6890 0.7244 0.0000 0.0000 87. (0.00004) RY ( 6) N 5 s( 0.00%)p 1.00( 24.55%)d 3.07( 75.45%) 88. (0.00002) RY ( 7) N 5 s( 0.64%)p29.93( 19.16%)d99.99( 80.20%) 89. (0.00001) RY ( 8) N 5 s( 51.21%)p 0.04( 1.92%)d 0.92( 46.87%) 90. (0.00000) RY ( 9) N 5 s( 8.75%)p 0.52( 4.59%)d 9.90( 86.66%) 91. (0.00000) RY (10) N 5 s( 42.69%)p 0.03( 1.45%)d 1.31( 55.86%) 92. (0.00402) RY ( 1) C 6 s( 3.30%)p25.75( 84.91%)d 3.58( 11.80%) 0.0000 -0.0138 0.1810 -0.0024 0.0334 0.6098 -0.0182 -0.0735 0.0239 0.6854 0.0492 -0.1294 0.2055 0.0197 -0.2371 93. (0.00281) RY ( 2) C 6 s( 1.59%)p47.46( 75.26%)d14.60( 23.16%) 0.0000 -0.0189 0.1100 -0.0584 0.0002 0.3542 0.0357 -0.7131 0.0234 -0.3416 0.1858 -0.1406 -0.2807 0.2876 0.1256 94. (0.00110) RY ( 3) C 6 s( 1.14%)p47.25( 54.01%)d39.23( 44.85%) 0.0000 0.0145 0.0963 0.0442 0.0198 0.3346 -0.0043 0.6308 -0.0238 -0.1711 0.2887 0.0253 -0.5027 0.3120 -0.1203 95. (0.00041) RY ( 4) C 6 s( 9.49%)p 2.95( 28.04%)d 6.58( 62.47%) 0.0000 0.0008 0.3018 -0.0623 0.0047 -0.3959 0.0027 -0.0108 -0.0109 0.3513 -0.3855 -0.4213 -0.3646 0.3950 0.0978 96. (0.00034) RY ( 5) C 6 s( 70.84%)p 0.01( 0.48%)d 0.40( 28.68%) 0.0000 0.0053 0.8183 -0.1968 0.0039 -0.0583 -0.0065 0.0190 -0.0226 -0.0226 0.1538 0.2479 -0.0588 -0.3883 0.2177 97. (0.00025) RY ( 6) C 6 s( 2.10%)p 4.55( 9.55%)d42.08( 88.35%) 0.0000 0.0010 0.1361 -0.0498 -0.0004 0.1072 -0.0074 -0.0787 -0.0072 -0.2787 -0.5216 0.0169 -0.1978 -0.2561 -0.7116 98. (0.00003) RY ( 7) C 6 s( 9.81%)p 2.80( 27.44%)d 6.40( 62.75%) 99. (0.00001) RY ( 8) C 6 s( 27.62%)p 0.21( 5.75%)d 2.41( 66.62%) 100. (0.00000) RY ( 9) C 6 s( 52.37%)p 0.12( 6.22%)d 0.79( 41.41%) 101. (0.00000) RY (10) C 6 s( 21.76%)p 0.40( 8.68%)d 3.20( 69.56%) 102. (0.00112) RY ( 1) H 7 s(100.00%) -0.0020 1.0000 103. (0.00199) RY ( 1) H 8 s(100.00%) -0.0046 1.0000 104. (0.00276) RY ( 1) H 9 s(100.00%) -0.0063 1.0000 105. (0.00199) RY ( 1) H 10 s(100.00%) -0.0046 1.0000 106. (0.00112) RY ( 1) H 11 s(100.00%) -0.0020 1.0000 107. (0.00209) RY ( 1) H 12 s(100.00%) -0.0033 1.0000 108. (0.00152) RY ( 1) H 13 s(100.00%) -0.0022 1.0000 109. (0.00191) RY ( 1) H 14 s(100.00%) -0.0034 1.0000 110. (0.00112) RY ( 1) H 15 s(100.00%) -0.0015 1.0000 111. (0.00209) RY ( 1) H 16 s(100.00%) -0.0033 1.0000 112. (0.00152) RY ( 1) H 17 s(100.00%) -0.0022 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 7. LP ( 1) N 5 -- -- 90.0 264.0 -- -- -- -- 8. BD ( 1) C 1- C 2 145.4 138.0 143.9 137.2 1.6 33.5 319.8 1.5 9. BD ( 1) C 1- C 6 91.8 270.0 90.8 269.9 1.1 87.9 88.9 1.1 12. BD ( 1) C 2- C 3 145.4 318.0 146.5 319.8 1.5 36.1 137.2 1.6 15. BD ( 1) C 3- C 4 88.2 270.0 89.2 269.9 1.1 92.1 88.9 1.1 18. BD ( 1) C 4- N 5 34.0 316.6 34.4 318.6 1.2 147.7 138.1 1.9 21. BD ( 1) N 5- C 6 34.0 136.6 32.3 138.1 1.9 145.6 318.6 1.2 22. BD ( 1) N 5- H 9 90.0 11.7 90.0 9.9 1.9 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 7. LP ( 1) N 5 26. BD*( 1) C 1- C 6 8.15 0.64 0.064 7. LP ( 1) N 5 28. BD*( 1) C 1- H 17 0.60 0.71 0.018 7. LP ( 1) N 5 32. BD*( 1) C 3- C 4 8.15 0.64 0.064 7. LP ( 1) N 5 34. BD*( 1) C 3- H 13 0.60 0.71 0.018 7. LP ( 1) N 5 36. BD*( 1) C 4- H 10 1.66 0.71 0.030 7. LP ( 1) N 5 37. BD*( 1) C 4- H 11 0.75 0.72 0.021 7. LP ( 1) N 5 40. BD*( 1) C 6- H 7 0.75 0.72 0.021 7. LP ( 1) N 5 41. BD*( 1) C 6- H 8 1.66 0.71 0.030 7. LP ( 1) N 5 73. RY ( 2) C 4 0.85 1.24 0.029 7. LP ( 1) N 5 93. RY ( 2) C 6 0.85 1.24 0.029 8. BD ( 1) C 1- C 2 34. BD*( 1) C 3- H 13 1.63 0.96 0.035 8. BD ( 1) C 1- C 2 40. BD*( 1) C 6- H 7 1.61 0.97 0.035 8. BD ( 1) C 1- C 2 62. RY ( 1) C 3 0.99 1.59 0.035 8. BD ( 1) C 1- C 2 92. RY ( 1) C 6 0.97 1.66 0.036 9. BD ( 1) C 1- C 6 28. BD*( 1) C 1- H 17 0.52 0.97 0.020 9. BD ( 1) C 1- C 6 31. BD*( 1) C 2- H 15 1.69 0.97 0.036 9. BD ( 1) C 1- C 6 52. RY ( 1) C 2 0.95 1.63 0.035 9. BD ( 1) C 1- C 6 82. RY ( 1) N 5 0.79 1.45 0.030 10. BD ( 1) C 1- H 16 30. BD*( 1) C 2- H 14 2.50 0.90 0.042 10. BD ( 1) C 1- H 16 41. BD*( 1) C 6- H 8 2.49 0.91 0.042 11. BD ( 1) C 1- H 17 29. BD*( 1) C 2- C 3 2.83 0.85 0.044 11. BD ( 1) C 1- H 17 38. BD*( 1) N 5- C 6 3.79 0.83 0.050 12. BD ( 1) C 2- C 3 28. BD*( 1) C 1- H 17 1.63 0.96 0.035 12. BD ( 1) C 2- C 3 37. BD*( 1) C 4- H 11 1.61 0.97 0.035 12. BD ( 1) C 2- C 3 42. RY ( 1) C 1 0.99 1.59 0.035 12. BD ( 1) C 2- C 3 72. RY ( 1) C 4 0.97 1.66 0.036 13. BD ( 1) C 2- H 14 27. BD*( 1) C 1- H 16 2.59 0.90 0.043 13. BD ( 1) C 2- H 14 33. BD*( 1) C 3- H 12 2.59 0.90 0.043 14. BD ( 1) C 2- H 15 26. BD*( 1) C 1- C 6 2.76 0.84 0.043 14. BD ( 1) C 2- H 15 32. BD*( 1) C 3- C 4 2.76 0.84 0.043 15. BD ( 1) C 3- C 4 31. BD*( 1) C 2- H 15 1.69 0.97 0.036 15. BD ( 1) C 3- C 4 34. BD*( 1) C 3- H 13 0.52 0.97 0.020 15. BD ( 1) C 3- C 4 52. RY ( 1) C 2 0.95 1.63 0.035 15. BD ( 1) C 3- C 4 82. RY ( 1) N 5 0.79 1.45 0.030 16. BD ( 1) C 3- H 12 30. BD*( 1) C 2- H 14 2.50 0.90 0.042 16. BD ( 1) C 3- H 12 36. BD*( 1) C 4- H 10 2.49 0.91 0.042 17. BD ( 1) C 3- H 13 25. BD*( 1) C 1- C 2 2.83 0.85 0.044 17. BD ( 1) C 3- H 13 35. BD*( 1) C 4- N 5 3.79 0.83 0.050 18. BD ( 1) C 4- N 5 34. BD*( 1) C 3- H 13 1.15 1.06 0.031 18. BD ( 1) C 4- N 5 40. BD*( 1) C 6- H 7 1.41 1.07 0.035 18. BD ( 1) C 4- N 5 62. RY ( 1) C 3 0.60 1.69 0.028 18. BD ( 1) C 4- N 5 92. RY ( 1) C 6 1.03 1.75 0.038 19. BD ( 1) C 4- H 10 33. BD*( 1) C 3- H 12 2.58 0.91 0.043 19. BD ( 1) C 4- H 10 39. BD*( 1) N 5- H 9 2.78 0.92 0.045 20. BD ( 1) C 4- H 11 29. BD*( 1) C 2- C 3 2.82 0.85 0.044 20. BD ( 1) C 4- H 11 38. BD*( 1) N 5- C 6 3.24 0.84 0.046 21. BD ( 1) N 5- C 6 28. BD*( 1) C 1- H 17 1.15 1.06 0.031 21. BD ( 1) N 5- C 6 37. BD*( 1) C 4- H 11 1.41 1.07 0.035 21. BD ( 1) N 5- C 6 42. RY ( 1) C 1 0.60 1.69 0.028 21. BD ( 1) N 5- C 6 72. RY ( 1) C 4 1.03 1.75 0.038 22. BD ( 1) N 5- H 9 36. BD*( 1) C 4- H 10 2.48 1.00 0.045 22. BD ( 1) N 5- H 9 41. BD*( 1) C 6- H 8 2.48 1.00 0.045 23. BD ( 1) C 6- H 7 25. BD*( 1) C 1- C 2 2.82 0.85 0.044 23. BD ( 1) C 6- H 7 35. BD*( 1) C 4- N 5 3.24 0.84 0.046 24. BD ( 1) C 6- H 8 27. BD*( 1) C 1- H 16 2.58 0.91 0.043 24. BD ( 1) C 6- H 8 39. BD*( 1) N 5- H 9 2.78 0.92 0.045 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C5H11N) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.17596 2. CR ( 1) C 2 2.00000 -10.17841 3. CR ( 1) C 3 2.00000 -10.17596 4. CR ( 1) C 4 2.00000 -10.19904 5. CR ( 1) N 5 2.00000 -14.30915 6. CR ( 1) C 6 2.00000 -10.19904 7. LP ( 1) N 5 1.92449 -0.24974 26(v),32(v),36(v),41(v) 73(v),93(v),37(v),40(v) 28(r),34(r) 8. BD ( 1) C 1- C 2 1.98507 -0.49808 34(v),40(v),62(v),92(v) 9. BD ( 1) C 1- C 6 1.98981 -0.50465 31(v),52(v),82(v),28(g) 10. BD ( 1) C 1- H 16 1.98196 -0.45204 30(v),41(v) 11. BD ( 1) C 1- H 17 1.98089 -0.45354 38(v),29(v) 12. BD ( 1) C 2- C 3 1.98507 -0.49808 28(v),37(v),42(v),72(v) 13. BD ( 1) C 2- H 14 1.98186 -0.45081 27(v),33(v) 14. BD ( 1) C 2- H 15 1.98346 -0.45305 26(v),32(v) 15. BD ( 1) C 3- C 4 1.98981 -0.50465 31(v),52(v),82(v),34(g) 16. BD ( 1) C 3- H 12 1.98196 -0.45204 30(v),36(v) 17. BD ( 1) C 3- H 13 1.98089 -0.45354 35(v),25(v) 18. BD ( 1) C 4- N 5 1.98962 -0.59623 40(v),34(v),92(v),62(v) 19. BD ( 1) C 4- H 10 1.98149 -0.45614 39(v),33(v) 20. BD ( 1) C 4- H 11 1.98336 -0.45986 38(v),29(v) 21. BD ( 1) N 5- C 6 1.98962 -0.59623 37(v),28(v),72(v),42(v) 22. BD ( 1) N 5- H 9 1.98171 -0.54794 36(v),41(v) 23. BD ( 1) C 6- H 7 1.98336 -0.45986 35(v),25(v) 24. BD ( 1) C 6- H 8 1.98149 -0.45614 39(v),27(v) ------ non-Lewis ---------------------------------- 25. BD*( 1) C 1- C 2 0.01456 0.39196 26. BD*( 1) C 1- C 6 0.02944 0.39072 27. BD*( 1) C 1- H 16 0.01529 0.44992 28. BD*( 1) C 1- H 17 0.01189 0.46315 29. BD*( 1) C 2- C 3 0.01456 0.39196 30. BD*( 1) C 2- H 14 0.01538 0.45272 31. BD*( 1) C 2- H 15 0.01089 0.46793 32. BD*( 1) C 3- C 4 0.02944 0.39072 33. BD*( 1) C 3- H 12 0.01529 0.44992 34. BD*( 1) C 3- H 13 0.01189 0.46315 35. BD*( 1) C 4- N 5 0.01648 0.37562 36. BD*( 1) C 4- H 10 0.02011 0.45533 37. BD*( 1) C 4- H 11 0.01226 0.47041 38. BD*( 1) N 5- C 6 0.01648 0.37562 39. BD*( 1) N 5- H 9 0.01613 0.46082 40. BD*( 1) C 6- H 7 0.01226 0.47041 41. BD*( 1) C 6- H 8 0.02011 0.45533 42. RY ( 1) C 1 0.00332 1.09002 43. RY ( 2) C 1 0.00111 1.09080 44. RY ( 3) C 1 0.00078 0.85862 45. RY ( 4) C 1 0.00034 1.79986 46. RY ( 5) C 1 0.00015 1.85694 47. RY ( 6) C 1 0.00010 2.13491 48. RY ( 7) C 1 0.00006 1.92944 49. RY ( 8) C 1 0.00002 1.92969 50. RY ( 9) C 1 0.00000 2.48683 51. RY (10) C 1 0.00000 3.20895 52. RY ( 1) C 2 0.00378 1.12680 53. RY ( 2) C 2 0.00123 1.07869 54. RY ( 3) C 2 0.00068 0.81162 55. RY ( 4) C 2 0.00031 1.81077 56. RY ( 5) C 2 0.00019 1.88208 57. RY ( 6) C 2 0.00008 2.07964 58. RY ( 7) C 2 0.00004 2.15941 59. RY ( 8) C 2 0.00000 2.04500 60. RY ( 9) C 2 0.00000 2.05088 61. RY (10) C 2 0.00000 3.36975 62. RY ( 1) C 3 0.00332 1.09002 63. RY ( 2) C 3 0.00111 1.09080 64. RY ( 3) C 3 0.00078 0.85862 65. RY ( 4) C 3 0.00034 1.79986 66. RY ( 5) C 3 0.00015 1.85694 67. RY ( 6) C 3 0.00010 2.13491 68. RY ( 7) C 3 0.00006 1.92944 69. RY ( 8) C 3 0.00002 1.92969 70. RY ( 9) C 3 0.00000 2.48683 71. RY (10) C 3 0.00000 3.20895 72. RY ( 1) C 4 0.00402 1.15817 73. RY ( 2) C 4 0.00281 0.98906 74. RY ( 3) C 4 0.00110 1.35838 75. RY ( 4) C 4 0.00041 1.60945 76. RY ( 5) C 4 0.00034 1.79825 77. RY ( 6) C 4 0.00025 1.94984 78. RY ( 7) C 4 0.00003 1.89269 79. RY ( 8) C 4 0.00001 2.49844 80. RY ( 9) C 4 0.00000 2.92579 81. RY (10) C 4 0.00000 2.23949 82. RY ( 1) N 5 0.00383 0.94146 83. RY ( 2) N 5 0.00129 1.32540 84. RY ( 3) N 5 0.00051 1.46501 85. RY ( 4) N 5 0.00048 1.78110 86. RY ( 5) N 5 0.00018 1.92411 87. RY ( 6) N 5 0.00004 1.90733 88. RY ( 7) N 5 0.00002 1.86868 89. RY ( 8) N 5 0.00001 2.82952 90. RY ( 9) N 5 0.00000 2.13684 91. RY (10) N 5 0.00000 2.83165 92. RY ( 1) C 6 0.00402 1.15817 93. RY ( 2) C 6 0.00281 0.98906 94. RY ( 3) C 6 0.00110 1.35838 95. RY ( 4) C 6 0.00041 1.60945 96. RY ( 5) C 6 0.00034 1.79825 97. RY ( 6) C 6 0.00025 1.94984 98. RY ( 7) C 6 0.00003 1.89269 99. RY ( 8) C 6 0.00001 2.49844 100. RY ( 9) C 6 0.00000 2.92579 101. RY (10) C 6 0.00000 2.23949 102. RY ( 1) H 7 0.00112 0.64320 103. RY ( 1) H 8 0.00199 0.67675 104. RY ( 1) H 9 0.00276 0.69174 105. RY ( 1) H 10 0.00199 0.67675 106. RY ( 1) H 11 0.00112 0.64320 107. RY ( 1) H 12 0.00209 0.67918 108. RY ( 1) H 13 0.00152 0.66110 109. RY ( 1) H 14 0.00191 0.68151 110. RY ( 1) H 15 0.00112 0.65823 111. RY ( 1) H 16 0.00209 0.67918 112. RY ( 1) H 17 0.00152 0.66110 ------------------------------- Total Lewis 47.65592 ( 99.2832%) Valence non-Lewis 0.28248 ( 0.5885%) Rydberg non-Lewis 0.06159 ( 0.1283%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 5 1 END BOND S 1 2 S 1 6 S 1 16 S 1 17 S 2 3 S 2 14 S 2 15 S 3 4 S 3 12 S 3 13 S 4 5 S 4 10 S 4 11 S 5 6 S 5 9 S 6 7 S 6 8 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2550098 words of 99949927 available 19 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 19 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.34408, f(w)=0.86011 converged after 16 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.34408 0.01175 0.86011 0.89915 0.89915 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 2. C 1 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 3. C 0 1 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 4. C 0 0 1 0 1 0 0 0 0 1 1 0 0 0 0 0 0 5. N 0 0 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 6. C 1 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 84.40 2 1.31 ( C 1- C 6), N 5- C 6, C 1, ( N 5) 3 1.31 ( C 3- C 4), C 4- N 5, C 3, ( N 5) 4 0.50 C 4- N 5, ( C 4- H 10), ( N 5), H 10 5 0.50 N 5- C 6, ( C 6- H 8), ( N 5), H 8 6 0.48 C 1- C 6, ( C 1- H 17), ( N 5- C 6), N 5 7 0.48 C 3- C 4, ( C 3- H 13), ( C 4- N 5), N 5 8 0.46 C 1- C 2, ( C 1- H 16), ( C 2- H 14), H 14 9 0.46 C 2- C 3, ( C 2- H 14), ( C 3- H 12), H 14 10 0.44 C 4- N 5, ( C 4- H 10), ( N 5- H 9), H 9 11 0.44 N 5- C 6, ( N 5- H 9), ( C 6- H 8), H 9 12 0.42 C 1- C 2, ( C 1- H 17), ( C 2- C 3), C 3 13 0.42 ( C 1- C 2), C 2- C 3, ( C 3- H 13), C 1 14 0.42 C 1- C 2, ( C 1- H 16), ( C 2- H 14), H 16 15 0.42 C 2- C 3, ( C 2- H 14), ( C 3- H 12), H 12 16 0.42 C 3- C 4, ( C 3- H 12), ( C 4- H 10), H 12 17 0.42 C 1- C 6, ( C 1- H 16), ( C 6- H 8), H 16 18 0.41 C 4- N 5, ( C 4- H 11), ( N 5- C 6), C 6 19 0.41 ( C 4- N 5), N 5- C 6, ( C 6- H 7), C 4 20 0.38 C 4- N 5, ( C 4- H 10), ( N 5- H 9), H 10 21 0.38 N 5- C 6, ( N 5- H 9), ( C 6- H 8), H 8 22 0.37 ( C 1- C 2), C 1- C 6, ( C 6- H 7), H 7 23 0.37 ( C 2- C 3), C 3- C 4, ( C 4- H 11), H 11 24 0.37 ( C 2- C 3), C 3- C 4, ( C 4- H 11), C 2 25 0.37 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 26 0.36 ( C 1- C 2), C 2- C 3, ( C 3- H 13), H 13 27 0.36 C 1- C 2, ( C 1- H 17), ( C 2- C 3), H 17 28 0.35 C 1- C 2, ( C 1- C 6), ( C 2- H 15), H 15 29 0.35 C 2- C 3, ( C 2- H 15), ( C 3- C 4), H 15 30 0.33 C 1- C 2, ( C 1- C 6), ( C 2- H 15), C 6 31 0.33 C 2- C 3, ( C 2- H 15), ( C 3- C 4), C 4 32 0.29 C 1- C 6, ( C 1- H 16), ( C 6- H 8), H 8 33 0.29 C 3- C 4, ( C 3- H 12), ( C 4- H 10), H 10 34 0.26 ( C 4- N 5), N 5- C 6, ( C 6- H 7), H 7 35 0.26 C 4- N 5, ( C 4- H 11), ( N 5- C 6), H 11 36 0.25 C 3- C 4, ( C 3- H 13), ( C 4- N 5), H 13 37 0.25 C 1- C 6, ( C 1- H 17), ( N 5- C 6), H 17 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0173 1.0082 0.0000 0.0000 0.0000 1.0018 0.0000 0.0000 0.0000 c --- 0.9846 0.0000 0.0000 0.0000 0.9667 0.0000 0.0000 0.0000 i --- 0.0236 0.0000 0.0000 0.0000 0.0351 0.0000 0.0000 0.0000 2. C t 1.0082 0.0073 1.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9846 --- 0.9846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0236 --- 0.0236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0082 0.0173 1.0018 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9846 --- 0.9667 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0236 --- 0.0351 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0018 0.0074 1.0190 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9667 --- 0.7910 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0351 --- 0.2280 0.0000 0.0000 0.0000 0.0000 5. N t 0.0000 0.0000 0.0000 1.0190 0.9733 1.0190 0.0000 0.0000 0.9837 c 0.0000 0.0000 0.0000 0.7910 --- 0.7910 0.0000 0.0000 0.6124 i 0.0000 0.0000 0.0000 0.2280 --- 0.2280 0.0000 0.0000 0.3713 6. C t 1.0018 0.0000 0.0000 0.0000 1.0190 0.0074 0.9860 0.9798 0.0000 c 0.9667 0.0000 0.0000 0.0000 0.7910 --- 0.7534 0.7578 0.0000 i 0.0351 0.0000 0.0000 0.0000 0.2280 --- 0.2326 0.2220 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9860 0.0063 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7534 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2326 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9798 0.0000 0.0117 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7578 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2220 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.9837 0.0000 0.0000 0.0000 0.0088 c 0.0000 0.0000 0.0000 0.0000 0.6124 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.3713 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.9798 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7578 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2220 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7534 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2326 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.9842 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.9849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2356 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.9864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9842 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2356 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9842 0.9849 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7622 0.7493 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2220 0.2356 2. C t 0.0000 0.0000 0.0000 0.0000 0.9824 0.9864 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7570 0.7492 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2254 0.2372 0.0000 0.0000 3. C t 0.0000 0.0000 0.9842 0.9849 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7622 0.7493 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2220 0.2356 0.0000 0.0000 0.0000 0.0000 4. C t 0.9798 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7578 0.7534 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2220 0.2326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0061 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0092 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0070 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0083 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0061 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9791 3.4629 0.5162 2. C 3.9852 3.4754 0.5099 3. C 3.9791 3.4629 0.5162 4. C 3.9866 3.2690 0.7176 5. N 3.0217 2.1944 0.8273 6. C 3.9866 3.2690 0.7176 7. H 0.9860 0.7534 0.2326 8. H 0.9798 0.7578 0.2220 9. H 0.9837 0.6124 0.3713 10. H 0.9798 0.7578 0.2220 11. H 0.9860 0.7534 0.2326 12. H 0.9842 0.7622 0.2220 13. H 0.9849 0.7493 0.2356 14. H 0.9824 0.7570 0.2254 15. H 0.9864 0.7492 0.2372 16. H 0.9842 0.7622 0.2220 17. H 0.9849 0.7493 0.2356 $NRTSTR STR ! Wgt = 84.40% LONE 5 1 END BOND S 1 2 S 1 6 S 1 16 S 1 17 S 2 3 S 2 14 S 2 15 S 3 4 S 3 12 S 3 13 S 4 5 S 4 10 S 4 11 S 5 6 S 5 9 S 6 7 S 6 8 END END $END Maximum scratch memory used by NBO was 2698444 words Maximum scratch memory used by G09NBO was 72123 words Read Unf file /scratch/webmo-13362/100726/Gau-15155.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C5H11N lp equatorial NAtoms= 17 NBasis= 112 NBsUse= 112 ICharg= 0 Multip= 1 NE= 48 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 17 LenBuf= 4000 N= 17 0 0 0 0 Recovered energy= -251.903828123 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\C5H11N1\BESSELMAN\02-Apr-2017 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\C5H11N lp equatorial\\0,1\C\C,1,1.537426609\C,2,1.537426609,1,110.85 99089\C,3,1.539277716,2,110.6811205,1,52.55222653,0\N,4,1.467929479,3, 114.2315685,2,-53.27373172,0\C,1,1.539277716,2,110.6811205,3,-52.55222 653,0\H,6,1.096673131,1,110.8136963,2,175.90228,0\H,6,1.099981013,1,10 9.2297442,2,-66.87356087,0\H,5,1.020654302,6,108.6599434,1,67.20006213 ,0\H,4,1.099981013,3,109.2297442,2,66.87356087,0\H,4,1.096673131,3,110 .8136963,2,-175.90228,0\H,3,1.100576079,2,109.4655779,1,-67.66123964,0 \H,3,1.09841993,2,110.665489,1,175.042807,0\H,2,1.100382511,1,109.0413 427,6,67.50479128,0\H,2,1.097241816,1,110.6319647,6,-175.6723623,0\H,1 ,1.100576079,2,109.4655779,3,67.66123964,0\H,1,1.09841993,2,110.665489 ,3,-175.042807,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-251.9038281\ RMSD=5.603e-09\Dipole=-0.1808901,-0.4114948,0.1246482\Quadrupole=0.009 0902,-0.5849251,0.5758349,-2.0125208,0.7436395,1.3867927\PG=CS [SG(C1H 3N1),X(C4H8)]\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 2 15:04:52 2017.