Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/93700/Gau-91294.inp" -scrdir="/scratch/webmo-1704971/93700/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 91295. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-Jan-2024 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------------------------------------------------- C5H11N enamine of ethylamine and acetone conformer 2 ---------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 N 2 B5 1 A4 3 D3 0 C 6 B6 2 A5 1 D4 0 C 7 B7 6 A6 2 D5 0 H 8 B8 7 A7 6 D6 0 H 8 B9 7 A8 6 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 8 A10 9 D9 0 H 7 B12 8 A11 9 D10 0 H 6 B13 7 A12 8 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.50952 B2 1.34596 B3 1.08398 B4 1.08385 B5 1.39641 B6 1.45465 B7 1.52644 B8 1.09486 B9 1.09773 B10 1.09525 B11 1.09726 B12 1.10449 B13 1.01441 B14 1.09729 B15 1.09958 B16 1.09238 A1 122.15201 A2 122.97933 A3 120.12103 A4 113.34265 A5 120.54639 A6 110.83229 A7 110.57477 A8 111.25978 A9 110.84742 A10 109.65553 A11 110.23315 A12 113.20939 A13 110.9331 A14 111.18433 A15 111.09763 D1 179.72163 D2 -2.09415 D3 -177.46831 D4 -170.34238 D5 177.39083 D6 178.37433 D7 -62.23213 D8 58.11797 D9 59.28967 D10 -57.56834 D11 38.3399 D12 120.19577 D13 -120.68638 D14 -0.62716 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 1.509525 3 6 0 1.139546 0.000000 2.225803 4 1 0 1.155203 0.004418 3.309659 5 1 0 2.098610 -0.034258 1.722063 6 7 0 -1.280863 -0.056634 2.062823 7 6 0 -1.479407 0.144958 3.489685 8 6 0 -2.963753 0.100290 3.842879 9 1 0 -3.106525 0.223672 4.921355 10 1 0 -3.516422 0.905914 3.342333 11 1 0 -3.407355 -0.854932 3.542324 12 1 0 -0.949284 -0.655257 4.021299 13 1 0 -1.033796 1.095884 3.831844 14 1 0 -1.986752 0.397199 1.492927 15 1 0 -0.515463 -0.885804 -0.392037 16 1 0 -0.523238 0.881711 -0.397356 17 1 0 1.019093 0.011155 -0.393210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509525 0.000000 3 C 2.500553 1.345965 0.000000 4 H 3.505476 2.138925 1.083978 0.000000 5 H 2.714929 2.109623 1.083850 1.847153 0.000000 6 N 2.428797 1.396408 2.426552 2.737289 3.396683 7 C 3.793094 2.476023 2.911584 2.644491 3.994847 8 C 4.854030 3.773384 4.411582 4.154433 5.490308 9 H 5.824110 4.619644 5.034396 4.561575 6.115180 10 H 4.935290 4.067565 4.872921 4.757925 5.919272 11 H 4.988891 4.058725 4.810244 4.648608 5.856834 12 H 4.183461 2.763966 2.831321 2.317427 3.868046 13 H 4.117368 2.768187 2.916118 2.501138 3.942126 14 H 2.516700 2.026136 3.235524 3.650572 4.114467 15 H 1.097289 2.160159 3.221303 4.157664 3.468130 16 H 1.099583 2.165037 3.228503 4.162784 3.493568 17 H 1.092378 2.158489 2.621806 3.705377 2.375247 6 7 8 9 10 6 N 0.000000 7 C 1.454646 0.000000 8 C 2.454657 1.526442 0.000000 9 H 3.403354 2.168730 1.094859 0.000000 10 H 2.749794 2.179495 1.097734 1.768271 0.000000 11 H 2.710751 2.172449 1.095247 1.776404 1.775520 12 H 2.074590 1.097263 2.158882 2.497260 3.080333 13 H 2.125741 1.104492 2.171650 2.498799 2.537547 14 H 1.014408 2.075589 2.562218 3.610834 2.453362 15 H 2.701795 4.130305 4.990092 6.014704 5.114834 16 H 2.739884 4.070154 4.954425 5.949376 4.790095 17 H 3.365486 4.619230 5.815106 6.731307 5.943549 11 12 13 14 15 11 H 0.000000 12 H 2.512250 0.000000 13 H 3.085983 1.763386 0.000000 14 H 2.790336 2.928595 2.620462 0.000000 15 H 4.882948 4.440595 4.694350 2.713646 0.000000 16 H 5.182194 4.697690 4.265286 2.439220 1.767540 17 H 5.985982 4.879191 4.821003 3.569544 1.777470 16 17 16 H 0.000000 17 H 1.771064 0.000000 Stoichiometry C5H11N Framework group C1[X(C5H11N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.131582 -1.000010 0.013920 2 6 0 -1.076354 0.079044 -0.014396 3 6 0 -1.389861 1.387942 -0.003444 4 1 0 -0.643257 2.173657 -0.019024 5 1 0 -2.428234 1.698576 -0.007713 6 7 0 0.224009 -0.421057 -0.108798 7 6 0 1.369042 0.459753 0.061697 8 6 0 2.675254 -0.325702 -0.021345 9 1 0 3.534677 0.345193 0.078701 10 1 0 2.743130 -1.071242 0.781514 11 1 0 2.754967 -0.849269 -0.980036 12 1 0 1.339147 1.211726 -0.736820 13 1 0 1.316854 1.014471 1.015357 14 1 0 0.342887 -1.322768 0.340434 15 1 0 -2.062501 -1.639331 -0.875203 16 1 0 -2.010438 -1.651324 0.891529 17 1 0 -3.134291 -0.568458 0.054257 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6234868 1.9299424 1.5893143 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 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 **** 5 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 **** 6 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 **** 7 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 **** 8 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 **** 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 112 symmetry adapted cartesian basis functions of A symmetry. There are 112 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 239.3532517162 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 112 RedAO= T EigKep= 3.17D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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. Keep R1 ints in memory in canonical form, NReq=20966109. 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) = -251.889042277 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0101 ********************************************************************** 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 -- -14.33167 -10.21146 -10.21046 -10.18194 -10.17930 Alpha occ. eigenvalues -- -10.14537 -0.91925 -0.77523 -0.72079 -0.67807 Alpha occ. eigenvalues -- -0.61815 -0.54636 -0.47755 -0.46695 -0.45197 Alpha occ. eigenvalues -- -0.41498 -0.40355 -0.38933 -0.37364 -0.36579 Alpha occ. eigenvalues -- -0.35709 -0.34083 -0.28471 -0.19047 Alpha virt. eigenvalues -- 0.05517 0.08693 0.11057 0.12747 0.14227 Alpha virt. eigenvalues -- 0.15213 0.16407 0.16514 0.17954 0.18953 Alpha virt. eigenvalues -- 0.20059 0.20689 0.23485 0.24888 0.27136 Alpha virt. eigenvalues -- 0.35112 0.38752 0.49797 0.52549 0.54296 Alpha virt. eigenvalues -- 0.55011 0.55257 0.58166 0.61825 0.63650 Alpha virt. eigenvalues -- 0.65207 0.66828 0.68252 0.70003 0.74088 Alpha virt. eigenvalues -- 0.78086 0.81852 0.85452 0.86472 0.87119 Alpha virt. eigenvalues -- 0.87823 0.88307 0.89629 0.91749 0.92647 Alpha virt. eigenvalues -- 0.94997 0.96026 0.97146 1.00271 1.05275 Alpha virt. eigenvalues -- 1.12157 1.14287 1.18816 1.24116 1.36623 Alpha virt. eigenvalues -- 1.39052 1.41688 1.48051 1.56574 1.63087 Alpha virt. eigenvalues -- 1.70015 1.73015 1.84225 1.86259 1.89500 Alpha virt. eigenvalues -- 1.92550 1.95866 1.99266 2.01541 2.03094 Alpha virt. eigenvalues -- 2.08371 2.13914 2.20337 2.22723 2.26438 Alpha virt. eigenvalues -- 2.30839 2.31332 2.33699 2.36778 2.47921 Alpha virt. eigenvalues -- 2.52897 2.54790 2.62103 2.64802 2.70572 Alpha virt. eigenvalues -- 2.97431 3.07457 3.98227 4.13144 4.18144 Alpha virt. eigenvalues -- 4.22940 4.40303 4.51426 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.33167 -10.21146 -10.21046 -10.18194 -10.17930 1 1 C 1S -0.00000 -0.00003 0.00380 -0.00024 0.99291 2 2S 0.00006 -0.00011 0.00001 -0.00008 0.05017 3 2PX -0.00002 0.00005 -0.00018 -0.00000 0.00011 4 2PY 0.00000 0.00002 -0.00020 0.00001 -0.00004 5 2PZ 0.00001 0.00001 0.00000 -0.00000 0.00003 6 3S 0.00005 0.00113 0.00364 0.00059 -0.01798 7 3PX -0.00013 0.00028 0.00066 0.00007 -0.00095 8 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0.68555 33 2PX 0.72151 34 2PY 0.73872 35 2PZ 0.63256 36 3S 0.58225 37 3PX 0.28215 38 3PY 0.24461 39 3PZ 0.55542 40 4XX 0.01438 41 4YY 0.00629 42 4ZZ -0.02602 43 4XY 0.01123 44 4XZ 0.00029 45 4YZ 0.00419 46 4 H 1S 0.53004 47 2S 0.34539 48 5 H 1S 0.52950 49 2S 0.34885 50 6 N 1S 1.99166 51 2S 0.76712 52 2PX 0.77212 53 2PY 0.78592 54 2PZ 0.98274 55 3S 0.88395 56 3PX 0.33160 57 3PY 0.39422 58 3PZ 0.68259 59 4XX 0.00568 60 4YY 0.01046 61 4ZZ -0.02240 62 4XY 0.00822 63 4XZ 0.00624 64 4YZ 0.00781 65 7 C 1S 1.99197 66 2S 0.68671 67 2PX 0.65705 68 2PY 0.69337 69 2PZ 0.73650 70 3S 0.53318 71 3PX 0.18461 72 3PY 0.25451 73 3PZ 0.32441 74 4XX -0.00135 75 4YY -0.00086 76 4ZZ 0.00466 77 4XY 0.01384 78 4XZ 0.00649 79 4YZ 0.01731 80 8 C 1S 1.99187 81 2S 0.67696 82 2PX 0.70179 83 2PY 0.70730 84 2PZ 0.71873 85 3S 0.64064 86 3PX 0.30595 87 3PY 0.33662 88 3PZ 0.35980 89 4XX 0.00015 90 4YY -0.00080 91 4ZZ 0.00518 92 4XY 0.00938 93 4XZ 0.00214 94 4YZ 0.01137 95 9 H 1S 0.52548 96 2S 0.32166 97 10 H 1S 0.52703 98 2S 0.33155 99 11 H 1S 0.52472 100 2S 0.31529 101 12 H 1S 0.53327 102 2S 0.31402 103 13 H 1S 0.53171 104 2S 0.33609 105 14 H 1S 0.51340 106 2S 0.18471 107 15 H 1S 0.52313 108 2S 0.31397 109 16 H 1S 0.52521 110 2S 0.32996 111 17 H 1S 0.52578 112 2S 0.31212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203797 0.380257 -0.058543 0.006544 -0.012231 -0.076237 2 C 0.380257 4.393731 0.678306 -0.024079 -0.015818 0.351692 3 C -0.058543 0.678306 5.175056 0.356394 0.359740 -0.070439 4 H 0.006544 -0.024079 0.356394 0.584517 -0.042905 -0.012633 5 H -0.012231 -0.015818 0.359740 -0.042905 0.578552 0.005203 6 N -0.076237 0.351692 -0.070439 -0.012633 0.005203 6.933076 7 C 0.005574 -0.031938 -0.010905 0.006266 -0.000116 0.317876 8 C -0.000279 0.003564 0.000667 -0.000062 -0.000006 -0.047271 9 H 0.000003 -0.000088 -0.000000 0.000015 -0.000000 0.003570 10 H -0.000018 -0.000040 0.000005 -0.000001 0.000000 -0.004387 11 H -0.000000 0.000162 -0.000032 0.000005 -0.000000 0.002332 12 H -0.000133 -0.006927 0.006843 0.000421 0.000102 -0.046232 13 H 0.000239 0.001717 0.004657 0.001399 -0.000093 -0.057008 14 H -0.009380 -0.033468 0.006766 -0.000100 -0.000134 0.304390 15 H 0.361285 -0.032105 -0.001025 -0.000188 0.000187 0.002889 16 H 0.355383 -0.029089 0.000156 -0.000203 0.000350 -0.002678 17 H 0.367668 -0.024853 -0.002898 0.000040 0.005525 0.003795 7 8 9 10 11 12 1 C 0.005574 -0.000279 0.000003 -0.000018 -0.000000 -0.000133 2 C -0.031938 0.003564 -0.000088 -0.000040 0.000162 -0.006927 3 C -0.010905 0.000667 -0.000000 0.000005 -0.000032 0.006843 4 H 0.006266 -0.000062 0.000015 -0.000001 0.000005 0.000421 5 H -0.000116 -0.000006 -0.000000 0.000000 -0.000000 0.000102 6 N 0.317876 -0.047271 0.003570 -0.004387 0.002332 -0.046232 7 C 4.833683 0.370111 -0.026858 -0.032932 -0.032426 0.377616 8 C 0.370111 5.096790 0.371252 0.374038 0.372968 -0.030617 9 H -0.026858 0.371252 0.558650 -0.029841 -0.026330 -0.003125 10 H -0.032932 0.374038 -0.029841 0.580862 -0.034025 0.005214 11 H -0.032426 0.372968 -0.026330 -0.034025 0.558944 -0.007007 12 H 0.377616 -0.030617 -0.003125 0.005214 -0.007007 0.603243 13 H 0.371223 -0.040755 0.000034 -0.006327 0.005808 -0.058747 14 H -0.044673 -0.003320 -0.000142 0.006033 -0.000398 0.006666 15 H 0.000053 0.000004 0.000000 0.000001 0.000002 -0.000052 16 H 0.000008 -0.000011 -0.000000 -0.000003 0.000001 0.000019 17 H -0.000156 0.000003 -0.000000 0.000000 0.000000 0.000001 13 14 15 16 17 1 C 0.000239 -0.009380 0.361285 0.355383 0.367668 2 C 0.001717 -0.033468 -0.032105 -0.029089 -0.024853 3 C 0.004657 0.006766 -0.001025 0.000156 -0.002898 4 H 0.001399 -0.000100 -0.000188 -0.000203 0.000040 5 H -0.000093 -0.000134 0.000187 0.000350 0.005525 6 N -0.057008 0.304390 0.002889 -0.002678 0.003795 7 C 0.371223 -0.044673 0.000053 0.000008 -0.000156 8 C -0.040755 -0.003320 0.000004 -0.000011 0.000003 9 H 0.000034 -0.000142 0.000000 -0.000000 -0.000000 10 H -0.006327 0.006033 0.000001 -0.000003 0.000000 11 H 0.005808 -0.000398 0.000002 0.000001 0.000000 12 H -0.058747 0.006666 -0.000052 0.000019 0.000001 13 H 0.647761 -0.002079 0.000032 -0.000062 0.000007 14 H -0.002079 0.462398 -0.000647 0.006317 -0.000115 15 H 0.000032 -0.000647 0.570681 -0.039297 -0.024727 16 H -0.000062 0.006317 -0.039297 0.591773 -0.027494 17 H 0.000007 -0.000115 -0.024727 -0.027494 0.541107 Mulliken charges: 1 1 C -0.523926 2 C 0.388976 3 C -0.444748 4 H 0.124569 5 H 0.121643 6 N -0.607937 7 C -0.102405 8 C -0.467076 9 H 0.152859 10 H 0.141420 11 H 0.159996 12 H 0.152714 13 H 0.132194 14 H 0.301885 15 H 0.162906 16 H 0.144832 17 H 0.162097 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054091 2 C 0.388976 3 C -0.198535 6 N -0.306051 7 C 0.182502 8 C -0.012801 Electronic spatial extent (au): = 804.6118 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8890 Y= -1.1020 Z= 0.6375 Tot= 1.5528 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7642 YY= -37.7371 ZZ= -40.8836 XY= 1.4787 XZ= 0.2356 YZ= -1.1299 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6974 YY= 0.7245 ZZ= -2.4219 XY= 1.4787 XZ= 0.2356 YZ= -1.1299 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5433 YYY= -4.1728 ZZZ= 0.1330 XYY= 2.3580 XXY= 0.0505 XXZ= -0.4177 XZZ= 2.9606 YZZ= -3.1845 YYZ= 0.7646 XYZ= -0.5125 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -783.2847 YYYY= -231.0753 ZZZZ= -63.2997 XXXY= 2.6507 XXXZ= -0.2299 YYYX= 1.6574 YYYZ= -2.4758 ZZZX= -0.4203 ZZZY= -0.5707 XXYY= -173.6784 XXZZ= -148.2235 YYZZ= -50.1952 XXYZ= 0.2466 YYXZ= 0.6925 ZZXY= 3.3308 N-N= 2.393532517162D+02 E-N=-1.061586321688D+03 KE= 2.493676941448D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.331666 21.957596 2 O -10.211465 15.885821 3 O -10.210461 15.883297 4 O -10.181941 15.882136 5 O -10.179301 15.881754 6 O -10.145368 15.878656 7 O -0.919249 1.783031 8 O -0.775231 1.453105 9 O -0.720793 1.507096 10 O -0.678068 1.413055 11 O -0.618148 1.408603 12 O -0.546358 1.411092 13 O -0.477551 1.204699 14 O -0.466952 1.173054 15 O -0.451967 1.040110 16 O -0.414982 0.961409 17 O -0.403553 1.066009 18 O -0.389327 1.276394 19 O -0.373641 1.129179 20 O -0.365790 1.180392 21 O -0.357086 1.253671 22 O -0.340834 1.353896 23 O -0.284707 1.325290 24 O -0.190471 1.374502 25 V 0.055173 1.377568 26 V 0.086933 1.020120 27 V 0.110572 0.970851 28 V 0.127465 1.009129 29 V 0.142274 1.011687 30 V 0.152130 1.003871 31 V 0.164068 1.180202 32 V 0.165137 0.992825 33 V 0.179537 0.939456 34 V 0.189534 1.165072 35 V 0.200588 1.123447 36 V 0.206887 1.098009 37 V 0.234852 1.793194 38 V 0.248878 1.493181 39 V 0.271359 1.602325 40 V 0.351119 1.826754 41 V 0.387516 1.252486 42 V 0.497967 1.874242 43 V 0.525488 1.730104 44 V 0.542963 1.853589 45 V 0.550115 1.734744 46 V 0.552568 2.113148 47 V 0.581664 2.027770 48 V 0.618254 2.210012 49 V 0.636503 2.207702 50 V 0.652068 2.210317 51 V 0.668283 2.412740 52 V 0.682521 2.366447 53 V 0.700029 2.233212 54 V 0.740877 2.205309 55 V 0.780863 2.442366 56 V 0.818524 2.541912 57 V 0.854517 2.578685 58 V 0.864722 2.483355 59 V 0.871193 2.752646 60 V 0.878226 2.633872 61 V 0.883065 2.609300 62 V 0.896295 2.386812 63 V 0.917493 2.597244 64 V 0.926473 2.762903 65 V 0.949972 2.609158 66 V 0.960263 2.640843 67 V 0.971463 2.754848 68 V 1.002705 2.517848 69 V 1.052754 2.361025 70 V 1.121568 2.363783 71 V 1.142866 2.390823 72 V 1.188160 2.274306 73 V 1.241162 2.433569 74 V 1.366233 2.504583 75 V 1.390523 2.447376 76 V 1.416881 2.566625 77 V 1.480510 2.660496 78 V 1.565737 2.808004 79 V 1.630871 2.677348 80 V 1.700149 2.844490 81 V 1.730149 2.943228 82 V 1.842247 3.064957 83 V 1.862589 3.091414 84 V 1.895001 3.378564 85 V 1.925499 3.114735 86 V 1.958656 3.319388 87 V 1.992659 3.287133 88 V 2.015406 3.331760 89 V 2.030938 3.387893 90 V 2.083711 3.520213 91 V 2.139136 3.455715 92 V 2.203375 3.569169 93 V 2.227227 3.584573 94 V 2.264378 3.658275 95 V 2.308392 3.682631 96 V 2.313318 3.683151 97 V 2.336987 3.662202 98 V 2.367779 3.799679 99 V 2.479207 3.825541 100 V 2.528967 3.989862 101 V 2.547904 3.911021 102 V 2.621033 4.234300 103 V 2.648015 4.375698 104 V 2.705723 4.467964 105 V 2.974310 4.780696 106 V 3.074569 4.864005 107 V 3.982269 10.356396 108 V 4.131438 10.129537 109 V 4.181445 10.207016 110 V 4.229404 10.175700 111 V 4.403032 10.307308 112 V 4.514265 10.155391 Total kinetic energy from orbitals= 2.493676941448D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C5H11N enamine of ethylamine and acetone conformer 2 Storage needed: 38628 in NPA, 50816 in NBO ( 104855985 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99937 -10.04722 2 C 1 S Val( 2S) 1.10211 -0.25209 3 C 1 S Ryd( 3S) 0.00023 1.28613 4 C 1 S Ryd( 4S) 0.00001 4.23433 5 C 1 px Val( 2p) 1.17889 -0.07757 6 C 1 px Ryd( 3p) 0.00202 0.61861 7 C 1 py Val( 2p) 1.17033 -0.07599 8 C 1 py Ryd( 3p) 0.00152 0.59165 9 C 1 pz Val( 2p) 1.24043 -0.08201 10 C 1 pz Ryd( 3p) 0.00017 0.63874 11 C 1 dxy Ryd( 3d) 0.00075 2.22193 12 C 1 dxz Ryd( 3d) 0.00018 1.77945 13 C 1 dyz Ryd( 3d) 0.00123 2.19011 14 C 1 dx2y2 Ryd( 3d) 0.00054 2.09782 15 C 1 dz2 Ryd( 3d) 0.00062 2.12950 16 C 2 S Cor( 1S) 1.99904 -10.06787 17 C 2 S Val( 2S) 0.85152 -0.12391 18 C 2 S Ryd( 3S) 0.00093 0.96879 19 C 2 S Ryd( 4S) 0.00009 4.13903 20 C 2 px Val( 2p) 0.89078 0.00046 21 C 2 px Ryd( 3p) 0.00425 0.96074 22 C 2 py Val( 2p) 1.08412 -0.03432 23 C 2 py Ryd( 3p) 0.00567 0.86795 24 C 2 pz Val( 2p) 0.97909 -0.08037 25 C 2 pz Ryd( 3p) 0.00238 0.67688 26 C 2 dxy Ryd( 3d) 0.00105 2.46857 27 C 2 dxz Ryd( 3d) 0.00110 1.95874 28 C 2 dyz Ryd( 3d) 0.00133 1.97265 29 C 2 dx2y2 Ryd( 3d) 0.00102 2.42280 30 C 2 dz2 Ryd( 3d) 0.00042 2.29898 31 C 3 S Cor( 1S) 1.99904 -10.00598 32 C 3 S Val( 2S) 1.03456 -0.17327 33 C 3 S Ryd( 3S) 0.00041 1.32250 34 C 3 S Ryd( 4S) 0.00002 3.81105 35 C 3 px Val( 2p) 1.21134 -0.02186 36 C 3 px Ryd( 3p) 0.00217 1.01069 37 C 3 py Val( 2p) 1.12619 -0.01431 38 C 3 py Ryd( 3p) 0.00282 0.62152 39 C 3 pz Val( 2p) 1.17304 -0.08786 40 C 3 pz Ryd( 3p) 0.00257 0.61397 41 C 3 dxy Ryd( 3d) 0.00076 2.33602 42 C 3 dxz Ryd( 3d) 0.00004 1.73768 43 C 3 dyz Ryd( 3d) 0.00062 1.95497 44 C 3 dx2y2 Ryd( 3d) 0.00063 2.34356 45 C 3 dz2 Ryd( 3d) 0.00057 2.19476 46 H 4 S Val( 1S) 0.78586 0.10660 47 H 4 S Ryd( 2S) 0.00064 0.67863 48 H 5 S Val( 1S) 0.78098 0.10906 49 H 5 S Ryd( 2S) 0.00057 0.63898 50 N 6 S Cor( 1S) 1.99940 -14.16360 51 N 6 S Val( 2S) 1.27725 -0.50408 52 N 6 S Ryd( 3S) 0.00074 1.56717 53 N 6 S Ryd( 4S) 0.00002 3.83817 54 N 6 px Val( 2p) 1.26093 -0.18943 55 N 6 px Ryd( 3p) 0.00144 1.07623 56 N 6 py Val( 2p) 1.37220 -0.19510 57 N 6 py Ryd( 3p) 0.00232 1.11003 58 N 6 pz Val( 2p) 1.73045 -0.21778 59 N 6 pz Ryd( 3p) 0.00445 0.90995 60 N 6 dxy Ryd( 3d) 0.00055 2.43819 61 N 6 dxz Ryd( 3d) 0.00070 1.97450 62 N 6 dyz Ryd( 3d) 0.00106 2.11149 63 N 6 dx2y2 Ryd( 3d) 0.00059 2.34053 64 N 6 dz2 Ryd( 3d) 0.00083 2.19808 65 C 7 S Cor( 1S) 1.99938 -10.08405 66 C 7 S Val( 2S) 1.01640 -0.22746 67 C 7 S Ryd( 3S) 0.00185 1.29572 68 C 7 S Ryd( 4S) 0.00003 4.27012 69 C 7 px Val( 2p) 0.91859 -0.05454 70 C 7 px Ryd( 3p) 0.00253 0.70811 71 C 7 py Val( 2p) 1.07563 -0.07072 72 C 7 py Ryd( 3p) 0.00175 0.61148 73 C 7 pz Val( 2p) 1.23426 -0.08069 74 C 7 pz Ryd( 3p) 0.00245 0.75232 75 C 7 dxy Ryd( 3d) 0.00116 2.28925 76 C 7 dxz Ryd( 3d) 0.00069 1.88061 77 C 7 dyz Ryd( 3d) 0.00171 2.19700 78 C 7 dx2y2 Ryd( 3d) 0.00075 2.05165 79 C 7 dz2 Ryd( 3d) 0.00084 2.14531 80 C 8 S Cor( 1S) 1.99946 -10.05329 81 C 8 S Val( 2S) 1.10646 -0.26206 82 C 8 S Ryd( 3S) 0.00038 1.24880 83 C 8 S Ryd( 4S) 0.00001 4.22964 84 C 8 px Val( 2p) 1.12818 -0.07813 85 C 8 px Ryd( 3p) 0.00165 0.59351 86 C 8 py Val( 2p) 1.20073 -0.08180 87 C 8 py Ryd( 3p) 0.00140 0.62619 88 C 8 pz Val( 2p) 1.24310 -0.08342 89 C 8 pz Ryd( 3p) 0.00099 0.63504 90 C 8 dxy Ryd( 3d) 0.00086 2.22015 91 C 8 dxz Ryd( 3d) 0.00017 1.82079 92 C 8 dyz Ryd( 3d) 0.00115 2.16874 93 C 8 dx2y2 Ryd( 3d) 0.00036 1.92503 94 C 8 dz2 Ryd( 3d) 0.00069 2.10928 95 H 9 S Val( 1S) 0.76002 0.08647 96 H 9 S Ryd( 2S) 0.00067 0.64111 97 H 10 S Val( 1S) 0.77682 0.07434 98 H 10 S Ryd( 2S) 0.00116 0.65483 99 H 11 S Val( 1S) 0.76373 0.08921 100 H 11 S Ryd( 2S) 0.00149 0.64838 101 H 12 S Val( 1S) 0.76764 0.08992 102 H 12 S Ryd( 2S) 0.00202 0.67290 103 H 13 S Val( 1S) 0.78732 0.08012 104 H 13 S Ryd( 2S) 0.00303 0.66382 105 H 14 S Val( 1S) 0.60718 0.13041 106 H 14 S Ryd( 2S) 0.00253 0.65912 107 H 15 S Val( 1S) 0.75781 0.08774 108 H 15 S Ryd( 2S) 0.00160 0.65508 109 H 16 S Val( 1S) 0.76962 0.07415 110 H 16 S Ryd( 2S) 0.00143 0.66301 111 H 17 S Val( 1S) 0.75471 0.09594 112 H 17 S Ryd( 2S) 0.00066 0.65796 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.69838 1.99937 4.69175 0.00725 6.69838 C 2 0.17720 1.99904 3.80551 0.01825 5.82280 C 3 -0.55480 1.99904 4.54514 0.01062 6.55480 H 4 0.21350 0.00000 0.78586 0.00064 0.78650 H 5 0.21845 0.00000 0.78098 0.00057 0.78155 N 6 -0.65292 1.99940 5.64082 0.01270 7.65292 C 7 -0.25801 1.99938 4.24489 0.01375 6.25801 C 8 -0.68560 1.99946 4.67847 0.00767 6.68560 H 9 0.23931 0.00000 0.76002 0.00067 0.76069 H 10 0.22201 0.00000 0.77682 0.00116 0.77799 H 11 0.23478 0.00000 0.76373 0.00149 0.76522 H 12 0.23035 0.00000 0.76764 0.00202 0.76965 H 13 0.20965 0.00000 0.78732 0.00303 0.79035 H 14 0.39029 0.00000 0.60718 0.00253 0.60971 H 15 0.24059 0.00000 0.75781 0.00160 0.75941 H 16 0.22895 0.00000 0.76962 0.00143 0.77105 H 17 0.24463 0.00000 0.75471 0.00066 0.75537 ======================================================================= * Total * -0.00000 11.99569 35.91827 0.08605 48.00000 Natural Population -------------------------------------------------------- Core 11.99569 ( 99.9641% of 12) Valence 35.91827 ( 99.7730% of 36) Natural Minimal Basis 47.91395 ( 99.8207% of 48) Natural Rydberg Basis 0.08605 ( 0.1793% of 48) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.59) C 2 [core]2S( 0.85)2p( 2.95)3p( 0.01) C 3 [core]2S( 1.03)2p( 3.51)3p( 0.01) H 4 1S( 0.79) H 5 1S( 0.78) N 6 [core]2S( 1.28)2p( 4.36)3p( 0.01) C 7 [core]2S( 1.02)2p( 3.23)3p( 0.01)3d( 0.01) C 8 [core]2S( 1.11)2p( 3.57) H 9 1S( 0.76) H 10 1S( 0.78) H 11 1S( 0.76) H 12 1S( 0.77) H 13 1S( 0.79) H 14 1S( 0.61) H 15 1S( 0.76) H 16 1S( 0.77) H 17 1S( 0.75) 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 47.50164 0.49836 6 17 0 1 1 1 0.13 2(2) 1.90 47.50164 0.49836 6 17 0 1 1 1 0.13 3(1) 1.80 47.53946 0.46054 6 17 0 1 0 1 0.13 4(2) 1.80 47.53946 0.46054 6 17 0 1 0 1 0.13 5(1) 1.70 47.53946 0.46054 6 17 0 1 0 1 0.13 6(2) 1.70 47.53946 0.46054 6 17 0 1 0 1 0.13 7(1) 1.60 47.53946 0.46054 6 17 0 1 0 1 0.13 8(2) 1.60 47.53946 0.46054 6 17 0 1 0 1 0.13 9(1) 1.50 47.53946 0.46054 6 17 0 1 0 1 0.13 10(2) 1.50 47.53946 0.46054 6 17 0 1 0 1 0.13 11(1) 1.80 47.53946 0.46054 6 17 0 1 0 1 0.13 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99569 ( 99.964% of 12) Valence Lewis 35.54377 ( 98.733% of 36) ================== ============================ Total Lewis 47.53946 ( 99.041% of 48) ----------------------------------------------------- Valence non-Lewis 0.40120 ( 0.836% of 48) Rydberg non-Lewis 0.05934 ( 0.124% of 48) ================== ============================ Total non-Lewis 0.46054 ( 0.959% of 48) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98046) BD ( 1) C 1 - C 2 ( 49.97%) 0.7069* C 1 s( 28.48%)p 2.51( 71.47%)d 0.00( 0.05%) 0.0004 0.5336 -0.0090 0.0016 0.5920 0.0033 0.6033 0.0055 -0.0135 -0.0004 0.0189 0.0000 -0.0003 0.0011 -0.0104 ( 50.03%) 0.7073* C 2 s( 31.48%)p 2.18( 68.48%)d 0.00( 0.04%) -0.0002 0.5609 0.0111 -0.0010 -0.5787 0.0103 -0.5911 0.0129 0.0151 -0.0001 0.0165 -0.0000 -0.0010 -0.0038 -0.0106 2. (1.98266) BD ( 1) C 1 - H 15 ( 62.10%) 0.7880* C 1 s( 23.73%)p 3.21( 76.21%)d 0.00( 0.06%) -0.0000 0.4871 0.0035 -0.0004 0.0578 -0.0139 -0.5030 -0.0029 -0.7110 0.0015 -0.0027 -0.0038 0.0198 -0.0068 0.0117 ( 37.90%) 0.6156* H 15 s(100.00%) 1.0000 0.0024 3. (1.98276) BD ( 1) C 1 - H 16 ( 61.51%) 0.7843* C 1 s( 23.24%)p 3.30( 76.69%)d 0.00( 0.06%) -0.0001 0.4821 0.0038 -0.0004 0.1048 -0.0167 -0.5130 -0.0042 0.7018 -0.0004 -0.0041 0.0057 -0.0201 -0.0069 0.0113 ( 38.49%) 0.6204* H 16 s(100.00%) 1.0000 0.0021 4. (1.98891) BD ( 1) C 1 - H 17 ( 62.17%) 0.7885* C 1 s( 24.53%)p 3.07( 75.41%)d 0.00( 0.06%) 0.0001 -0.4953 -0.0000 0.0006 0.7964 -0.0001 -0.3445 0.0145 -0.0307 0.0004 0.0157 0.0018 -0.0006 -0.0139 0.0115 ( 37.83%) 0.6151* H 17 s(100.00%) -1.0000 -0.0000 5. (1.98513) BD ( 1) C 2 - C 3 ( 51.45%) 0.7173* C 2 s( 39.42%)p 1.54( 60.55%)d 0.00( 0.03%) -0.0001 0.6279 0.0007 0.0015 -0.1436 -0.0083 0.7414 0.0123 0.1868 -0.0059 -0.0044 -0.0016 0.0051 -0.0137 -0.0083 ( 48.55%) 0.6968* C 3 s( 37.16%)p 1.69( 62.79%)d 0.00( 0.04%) 0.0002 0.6095 -0.0130 0.0013 0.1949 0.0060 -0.7462 -0.0312 0.1790 -0.0070 -0.0091 0.0006 -0.0035 -0.0139 -0.0124 6. (1.96929) BD ( 2) C 2 - C 3 ( 44.92%) 0.6703* C 2 s( 1.17%)p84.58( 98.75%)d 0.07( 0.08%) 0.0002 -0.1078 0.0072 0.0004 0.0671 -0.0041 -0.1431 -0.0013 0.9807 -0.0284 0.0003 -0.0068 0.0275 0.0026 0.0019 ( 55.08%) 0.7421* C 3 s( 1.14%)p86.96( 98.80%)d 0.05( 0.06%) -0.0001 -0.1065 0.0047 0.0004 -0.0254 -0.0004 0.1421 0.0064 0.9830 -0.0293 0.0014 0.0053 -0.0234 0.0027 0.0019 7. (1.98712) BD ( 1) C 2 - N 6 ( 39.04%) 0.6248* C 2 s( 27.91%)p 2.58( 71.98%)d 0.00( 0.11%) -0.0001 0.5280 -0.0156 -0.0010 0.7985 0.0243 -0.2823 -0.0199 -0.0379 -0.0083 -0.0190 -0.0028 0.0004 0.0205 -0.0178 ( 60.96%) 0.7808* N 6 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) 0.0000 0.5958 -0.0022 0.0011 -0.7460 -0.0090 0.2930 -0.0036 0.0451 -0.0040 -0.0101 -0.0105 0.0018 0.0085 -0.0117 8. (1.98378) BD ( 1) C 3 - H 4 ( 60.60%) 0.7785* C 3 s( 30.92%)p 2.23( 69.02%)d 0.00( 0.06%) -0.0003 0.5560 0.0067 0.0000 0.5740 -0.0124 0.6000 0.0232 -0.0119 -0.0001 0.0193 -0.0008 -0.0007 0.0015 -0.0136 ( 39.40%) 0.6277* H 4 s(100.00%) 1.0000 0.0009 9. (1.98236) BD ( 1) C 3 - H 5 ( 60.77%) 0.7795* C 3 s( 30.75%)p 2.25( 69.19%)d 0.00( 0.06%) 0.0004 -0.5545 -0.0043 0.0010 0.7945 0.0011 -0.2453 -0.0216 -0.0039 0.0002 0.0084 -0.0005 0.0002 -0.0172 0.0136 ( 39.23%) 0.6263* H 5 s(100.00%) -1.0000 -0.0008 10. (1.98817) BD ( 1) N 6 - C 7 ( 61.08%) 0.7815* N 6 s( 31.97%)p 2.13( 68.00%)d 0.00( 0.04%) -0.0001 0.5654 -0.0030 0.0007 0.6519 0.0098 0.4963 -0.0031 0.0929 -0.0017 0.0114 0.0106 0.0057 0.0008 -0.0101 ( 38.92%) 0.6239* C 7 s( 23.40%)p 3.27( 76.47%)d 0.01( 0.13%) 0.0002 0.4829 -0.0285 -0.0003 -0.6902 -0.0186 -0.5296 -0.0264 -0.0825 -0.0095 0.0299 0.0054 0.0037 0.0071 -0.0180 11. (1.98024) BD ( 1) N 6 - H 14 ( 70.01%) 0.8367* N 6 s( 23.65%)p 3.23( 76.29%)d 0.00( 0.06%) 0.0004 -0.4863 -0.0023 0.0014 -0.1091 -0.0074 0.7712 0.0188 -0.3946 0.0059 0.0021 -0.0018 0.0229 0.0107 0.0005 ( 29.99%) 0.5477* H 14 s(100.00%) -1.0000 -0.0067 12. (1.99015) BD ( 1) C 7 - C 8 ( 50.26%) 0.7089* C 7 s( 27.99%)p 2.57( 71.96%)d 0.00( 0.04%) 0.0001 0.5289 -0.0144 0.0007 0.7189 0.0037 -0.4482 0.0064 -0.0432 0.0007 -0.0175 -0.0022 0.0003 0.0055 -0.0093 ( 49.74%) 0.7053* C 8 s( 28.08%)p 2.56( 71.88%)d 0.00( 0.04%) 0.0003 0.5297 -0.0118 0.0015 -0.7271 -0.0044 0.4331 0.0115 0.0484 0.0014 -0.0150 -0.0023 0.0010 0.0091 -0.0103 13. (1.97940) BD ( 1) C 7 - H 12 ( 61.85%) 0.7864* C 7 s( 24.13%)p 3.14( 75.80%)d 0.00( 0.07%) -0.0001 0.4910 0.0133 -0.0002 -0.0326 0.0056 0.5883 -0.0039 -0.6408 0.0132 -0.0025 0.0011 -0.0230 -0.0100 0.0086 ( 38.15%) 0.6177* H 12 s(100.00%) 1.0000 0.0046 14. (1.98602) BD ( 1) C 7 - H 13 ( 61.32%) 0.7831* C 7 s( 24.61%)p 3.06( 75.32%)d 0.00( 0.07%) -0.0001 0.4958 0.0158 -0.0002 -0.0616 0.0057 0.4122 0.0016 0.7611 -0.0135 -0.0021 -0.0016 0.0193 -0.0056 0.0170 ( 38.68%) 0.6220* H 13 s(100.00%) 1.0000 0.0078 15. (1.98793) BD ( 1) C 8 - H 9 ( 61.89%) 0.7867* C 8 s( 24.08%)p 3.15( 75.85%)d 0.00( 0.06%) 0.0000 0.4907 0.0015 -0.0005 0.6817 0.0034 0.5362 -0.0131 0.0783 -0.0020 0.0211 0.0036 0.0026 0.0042 -0.0118 ( 38.11%) 0.6173* H 9 s(100.00%) 1.0000 -0.0001 16. (1.99042) BD ( 1) C 8 - H 10 ( 61.23%) 0.7825* C 8 s( 23.67%)p 3.22( 76.27%)d 0.00( 0.06%) 0.0000 -0.4865 -0.0043 0.0004 -0.0432 -0.0160 0.5932 0.0012 -0.6393 0.0049 0.0009 -0.0015 0.0220 0.0098 -0.0079 ( 38.77%) 0.6226* H 10 s(100.00%) -1.0000 -0.0014 17. (1.99078) BD ( 1) C 8 - H 11 ( 61.89%) 0.7867* C 8 s( 24.17%)p 3.13( 75.77%)d 0.00( 0.06%) -0.0000 -0.4916 -0.0040 0.0004 -0.0600 -0.0125 0.4146 0.0021 0.7629 -0.0051 0.0008 0.0024 -0.0181 0.0049 -0.0161 ( 38.11%) 0.6173* H 11 s(100.00%) -1.0000 -0.0018 18. (1.99937) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0003 -0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 19. (1.99904) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 20. (1.99905) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0002 -0.0000 0.0004 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 21. (1.99940) CR ( 1) N 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 0.0001 0.0000 -0.0002 -0.0000 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 22. (1.99937) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0001 0.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 23. (1.99946) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 0.0002 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 24. (1.80818) LP ( 1) N 6 s( 8.83%)p10.32( 91.13%)d 0.00( 0.04%) 0.0004 0.2972 0.0014 -0.0002 0.0766 -0.0021 -0.2687 0.0058 -0.9126 0.0191 0.0009 0.0070 -0.0077 0.0003 -0.0168 25. (0.00253) RY*( 1) C 1 s( 0.11%)p99.99( 92.71%)d63.08( 7.17%) 0.0000 -0.0042 0.0305 -0.0138 -0.0132 -0.7225 0.0146 0.6360 -0.0007 -0.0146 0.0316 -0.0114 -0.0154 -0.2652 -0.0037 26. (0.00050) RY*( 2) C 1 s( 1.27%)p19.76( 25.05%)d58.12( 73.69%) -0.0000 -0.0018 0.1125 0.0045 0.0004 -0.0942 0.0032 -0.0820 0.0189 0.4843 0.0674 0.4098 0.7512 -0.0072 0.0038 27. (0.00043) RY*( 3) C 1 s( 20.83%)p 3.58( 74.59%)d 0.22( 4.58%) -0.0000 -0.0119 0.4552 0.0317 0.0111 -0.5777 0.0153 -0.6402 -0.0046 -0.0445 0.0261 -0.1233 -0.1163 0.1062 0.0716 28. (0.00010) RY*( 4) C 1 s( 7.76%)p 6.60( 51.24%)d 5.28( 41.00%) 0.0000 0.0034 0.2749 0.0449 -0.0099 0.1525 0.0012 0.0857 -0.0138 0.6939 0.2937 0.0870 -0.5356 -0.1572 0.0678 29. (0.00003) RY*( 5) C 1 s( 57.25%)p 0.32( 18.50%)d 0.42( 24.25%) 30. (0.00002) RY*( 6) C 1 s( 5.18%)p 0.87( 4.50%)d17.42( 90.31%) 31. (0.00001) RY*( 7) C 1 s( 8.92%)p 2.15( 19.19%)d 8.06( 71.89%) 32. (0.00000) RY*( 8) C 1 s( 92.07%)p 0.05( 4.44%)d 0.04( 3.50%) 33. (0.00001) RY*( 9) C 1 s( 0.90%)p10.45( 9.45%)d99.20( 89.65%) 34. (0.00000) RY*(10) C 1 s( 5.72%)p 0.10( 0.55%)d16.40( 93.74%) 35. (0.00583) RY*( 1) C 2 s( 2.86%)p31.88( 91.17%)d 2.09( 5.97%) -0.0000 0.0078 0.1689 0.0007 -0.0190 -0.3163 -0.0018 -0.8988 -0.0043 -0.0580 -0.2221 -0.0216 0.0342 -0.0937 0.0003 36. (0.00384) RY*( 2) C 2 s( 0.12%)p99.99( 90.85%)d78.08( 9.03%) 0.0000 -0.0107 0.0315 0.0073 -0.0142 0.8750 0.0194 -0.3422 0.0050 -0.1590 0.2162 0.1564 -0.0958 -0.0978 -0.0200 37. (0.00304) RY*( 3) C 2 s( 0.69%)p74.16( 51.36%)d69.24( 47.95%) -0.0000 -0.0044 0.0826 0.0089 -0.0043 0.0310 0.0016 0.0816 -0.0399 -0.7102 0.0001 -0.3725 0.5835 0.0022 0.0169 38. (0.00123) RY*( 4) C 2 s( 14.57%)p 2.07( 30.10%)d 3.80( 55.33%) 0.0000 0.0018 0.3756 -0.0677 0.0157 0.1677 -0.0006 0.0109 0.0038 0.5220 0.0807 -0.6509 0.1566 -0.3049 0.0751 39. (0.00054) RY*( 5) C 2 s( 26.02%)p 0.33( 8.52%)d 2.52( 65.46%) 0.0000 0.0062 0.4996 0.1027 0.0348 -0.1750 -0.0112 0.1710 -0.0079 -0.1547 0.1993 0.4492 0.0100 -0.6295 0.1291 40. (0.00030) RY*( 6) C 2 s( 44.38%)p 0.01( 0.27%)d 1.25( 55.34%) 0.0000 0.0015 0.6658 -0.0223 0.0060 -0.0495 0.0131 -0.0058 -0.0032 -0.0062 0.3060 0.0711 -0.0525 0.6645 -0.1021 41. (0.00013) RY*( 7) C 2 s( 37.91%)p 0.22( 8.17%)d 1.42( 53.92%) -0.0000 0.0008 0.0682 0.6119 0.0017 -0.0331 -0.0021 0.0400 0.0051 -0.2811 -0.0342 -0.3829 -0.6126 -0.0251 0.1245 42. (0.00008) RY*( 8) C 2 s( 13.02%)p 0.75( 9.71%)d 5.94( 77.28%) 43. (0.00004) RY*( 9) C 2 s( 54.92%)p 0.18( 9.82%)d 0.64( 35.26%) 44. (0.00001) RY*(10) C 2 s( 5.54%)p 0.05( 0.27%)d17.00( 94.19%) 45. (0.00222) RY*( 1) C 3 s( 0.93%)p97.91( 90.98%)d 8.71( 8.09%) -0.0000 -0.0032 0.0963 0.0024 -0.0116 -0.9491 -0.0112 -0.0842 -0.0005 -0.0397 0.2443 -0.0001 -0.0016 -0.1450 -0.0150 46. (0.00101) RY*( 2) C 3 s( 0.08%)p99.99( 96.64%)d40.00( 3.28%) 0.0000 -0.0002 0.0247 0.0145 -0.0015 0.0606 0.0027 -0.0417 -0.0256 -0.9799 0.0500 -0.0889 0.1472 -0.0075 0.0262 47. (0.00069) RY*( 3) C 3 s( 17.85%)p 4.58( 81.69%)d 0.03( 0.46%) -0.0000 -0.0041 0.4220 0.0214 0.0111 -0.0543 -0.0457 0.9004 -0.0021 -0.0315 -0.0604 -0.0181 0.0072 0.0234 -0.0036 48. (0.00005) RY*( 4) C 3 s( 38.27%)p 0.19( 7.27%)d 1.42( 54.46%) 49. (0.00001) RY*( 5) C 3 s( 54.02%)p 0.27( 14.45%)d 0.58( 31.53%) 50. (0.00001) RY*( 6) C 3 s( 84.34%)p 0.02( 1.63%)d 0.17( 14.03%) 51. (0.00001) RY*( 7) C 3 s( 0.02%)p44.02( 0.83%)d99.99( 99.15%) 52. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 2.21%)d44.22( 97.79%) 53. (0.00001) RY*( 9) C 3 s( 2.62%)p 1.54( 4.03%)d35.68( 93.35%) 54. (0.00001) RY*(10) C 3 s( 1.89%)p 0.24( 0.46%)d51.66( 97.65%) 55. (0.00064) RY*( 1) H 4 s(100.00%) -0.0009 1.0000 56. (0.00057) RY*( 1) H 5 s(100.00%) -0.0008 1.0000 57. (0.00448) RY*( 1) N 6 s( 7.24%)p12.15( 88.01%)d 0.66( 4.74%) 0.0000 0.0075 0.2690 -0.0011 0.0000 -0.1572 -0.0034 0.2886 0.0216 0.8784 -0.0215 -0.0064 0.1939 -0.0771 0.0583 58. (0.00208) RY*( 2) N 6 s( 7.42%)p10.25( 76.06%)d 2.23( 16.52%) 0.0000 0.0081 0.2722 -0.0073 0.0014 0.1322 -0.0008 0.7950 0.0013 -0.3334 -0.2088 -0.0568 -0.0992 -0.3295 -0.0028 59. (0.00127) RY*( 3) N 6 s( 5.42%)p15.02( 81.39%)d 2.43( 13.19%) 0.0000 0.0024 0.2319 0.0206 0.0063 -0.8763 0.0016 -0.0481 -0.0009 -0.2091 0.2729 0.0376 -0.0787 -0.2208 0.0315 60. (0.00035) RY*( 4) N 6 s( 0.20%)p 1.18( 0.24%)d99.99( 99.56%) 0.0000 0.0026 0.0437 -0.0094 0.0103 0.0470 -0.0027 0.0010 -0.0047 -0.0037 0.2825 -0.9559 0.0109 0.0440 -0.0026 61. (0.00023) RY*( 5) N 6 s( 76.18%)p 0.20( 14.89%)d 0.12( 8.93%) 0.0000 -0.0019 0.8718 0.0412 0.0019 0.1652 0.0051 -0.3262 -0.0070 -0.1229 -0.1807 0.0050 0.0215 0.2296 0.0591 62. (0.00008) RY*( 6) N 6 s( 1.70%)p12.13( 20.57%)d45.83( 77.73%) 63. (0.00003) RY*( 7) N 6 s( 11.57%)p 0.99( 11.50%)d 6.65( 76.94%) 64. (0.00001) RY*( 8) N 6 s( 0.03%)p99.99( 5.02%)d99.99( 94.95%) 65. (0.00001) RY*( 9) N 6 s( 89.46%)p 0.02( 2.01%)d 0.10( 8.53%) 66. (0.00002) RY*(10) N 6 s( 0.83%)p 0.53( 0.44%)d99.99( 98.72%) 67. (0.00305) RY*( 1) C 7 s( 9.55%)p 8.67( 82.82%)d 0.80( 7.63%) -0.0000 0.0001 0.3088 0.0142 -0.0054 0.7870 -0.0241 -0.3626 0.0041 0.2770 0.0748 0.0708 -0.0133 -0.2545 0.0263 68. (0.00252) RY*( 2) C 7 s( 2.77%)p26.22( 72.54%)d 8.92( 24.69%) 0.0000 -0.0042 0.1655 0.0157 0.0089 0.1260 -0.0002 -0.1560 -0.0296 -0.8272 0.0302 0.1168 0.4641 -0.0582 0.1166 69. (0.00114) RY*( 3) C 7 s( 2.45%)p22.83( 55.86%)d17.04( 41.69%) -0.0000 0.0086 0.1264 -0.0917 -0.0141 0.2301 -0.0078 0.6849 -0.0116 0.1901 0.1201 0.4604 0.3652 0.2383 0.0211 70. (0.00086) RY*( 4) C 7 s( 5.15%)p 6.82( 35.09%)d11.61( 59.76%) -0.0000 -0.0011 0.2243 -0.0340 0.0047 -0.4682 -0.0114 -0.2501 -0.0007 0.2627 -0.2075 0.5346 0.2120 -0.4395 0.1750 71. (0.00039) RY*( 5) C 7 s( 24.71%)p 0.84( 20.79%)d 2.21( 54.51%) -0.0000 0.0092 0.4928 -0.0643 -0.0286 -0.0242 -0.0361 0.4515 -0.0086 -0.0349 -0.3477 -0.5001 -0.0191 -0.3808 0.1695 72. (0.00017) RY*( 6) C 7 s( 30.69%)p 0.09( 2.85%)d 2.17( 66.46%) -0.0000 0.0035 0.5166 0.2000 -0.0122 -0.0270 -0.0144 -0.0929 0.0069 -0.1367 -0.3633 0.2683 -0.4271 0.5263 -0.0348 73. (0.00007) RY*( 7) C 7 s( 2.95%)p 7.08( 20.86%)d25.85( 76.20%) 74. (0.00008) RY*( 8) C 7 s( 24.76%)p 0.31( 7.74%)d 2.73( 67.50%) 75. (0.00001) RY*( 9) C 7 s( 94.89%)p 0.02( 1.61%)d 0.04( 3.50%) 76. (0.00000) RY*(10) C 7 s( 1.97%)p 0.15( 0.29%)d49.73( 97.75%) 77. (0.00215) RY*( 1) C 8 s( 3.11%)p28.80( 89.64%)d 2.33( 7.25%) 0.0000 -0.0075 0.1762 0.0035 0.0079 0.6913 0.0168 0.6423 0.0010 0.0751 -0.1598 -0.0245 0.0270 -0.2071 0.0523 78. (0.00124) RY*( 2) C 8 s( 0.10%)p99.99( 75.88%)d99.99( 24.02%) 0.0000 -0.0000 0.0319 0.0028 0.0002 -0.0074 -0.0019 -0.1093 0.0176 0.8640 0.0250 -0.3283 0.3512 0.0599 0.0697 79. (0.00031) RY*( 3) C 8 s( 15.08%)p 5.52( 83.33%)d 0.11( 1.59%) -0.0000 -0.0087 0.3860 -0.0420 -0.0218 0.5946 0.0103 -0.6876 -0.0009 -0.0799 0.0698 0.0485 -0.0163 0.0914 0.0072 80. (0.00012) RY*( 4) C 8 s( 73.41%)p 0.20( 14.93%)d 0.16( 11.67%) -0.0000 0.0057 0.8181 0.2543 -0.0030 -0.3065 -0.0033 0.2280 -0.0022 0.0574 0.0974 0.0957 -0.1028 0.2844 -0.0809 81. (0.00006) RY*( 5) C 8 s( 1.33%)p 9.52( 12.65%)d64.73( 86.02%) 82. (0.00000) RY*( 6) C 8 s( 2.07%)p 3.26( 6.75%)d44.05( 91.18%) 83. (0.00000) RY*( 7) C 8 s( 1.14%)p 8.63( 9.87%)d77.82( 88.98%) 84. (0.00001) RY*( 8) C 8 s( 6.36%)p 0.65( 4.14%)d14.07( 89.50%) 85. (0.00000) RY*( 9) C 8 s( 97.07%)p 0.02( 2.24%)d 0.01( 0.68%) 86. (0.00000) RY*(10) C 8 s( 0.32%)p 2.55( 0.81%)d99.99( 98.87%) 87. (0.00067) RY*( 1) H 9 s(100.00%) 0.0001 1.0000 88. (0.00116) RY*( 1) H 10 s(100.00%) -0.0014 1.0000 89. (0.00149) RY*( 1) H 11 s(100.00%) -0.0018 1.0000 90. (0.00203) RY*( 1) H 12 s(100.00%) -0.0046 1.0000 91. (0.00308) RY*( 1) H 13 s(100.00%) -0.0078 1.0000 92. (0.00256) RY*( 1) H 14 s(100.00%) -0.0067 1.0000 93. (0.00161) RY*( 1) H 15 s(100.00%) -0.0024 1.0000 94. (0.00143) RY*( 1) H 16 s(100.00%) -0.0021 1.0000 95. (0.00066) RY*( 1) H 17 s(100.00%) -0.0000 1.0000 96. (0.01831) BD*( 1) C 1 - C 2 ( 50.03%) 0.7073* C 1 s( 28.48%)p 2.51( 71.47%)d 0.00( 0.05%) 0.0004 0.5336 -0.0090 0.0016 0.5920 0.0033 0.6033 0.0055 -0.0135 -0.0004 0.0189 0.0000 -0.0003 0.0011 -0.0104 ( 49.97%) -0.7069* C 2 s( 31.48%)p 2.18( 68.48%)d 0.00( 0.04%) -0.0002 0.5609 0.0111 -0.0010 -0.5787 0.0103 -0.5911 0.0129 0.0151 -0.0001 0.0165 -0.0000 -0.0010 -0.0038 -0.0106 97. (0.01029) BD*( 1) C 1 - H 15 ( 37.90%) 0.6156* C 1 s( 23.73%)p 3.21( 76.21%)d 0.00( 0.06%) 0.0000 -0.4871 -0.0035 0.0004 -0.0578 0.0139 0.5030 0.0029 0.7110 -0.0015 0.0027 0.0038 -0.0198 0.0068 -0.0117 ( 62.10%) -0.7880* H 15 s(100.00%) -1.0000 -0.0024 98. (0.01046) BD*( 1) C 1 - H 16 ( 38.49%) 0.6204* C 1 s( 23.24%)p 3.30( 76.69%)d 0.00( 0.06%) 0.0001 -0.4821 -0.0038 0.0004 -0.1048 0.0167 0.5130 0.0042 -0.7018 0.0004 0.0041 -0.0057 0.0201 0.0069 -0.0113 ( 61.51%) -0.7843* H 16 s(100.00%) -1.0000 -0.0021 99. (0.00366) BD*( 1) C 1 - H 17 ( 37.83%) 0.6151* C 1 s( 24.53%)p 3.07( 75.41%)d 0.00( 0.06%) -0.0001 0.4953 0.0000 -0.0006 -0.7964 0.0001 0.3445 -0.0145 0.0307 -0.0004 -0.0157 -0.0018 0.0006 0.0139 -0.0115 ( 62.17%) -0.7885* H 17 s(100.00%) 1.0000 0.0000 100. (0.02339) BD*( 1) C 2 - C 3 ( 48.55%) 0.6968* C 2 s( 39.42%)p 1.54( 60.55%)d 0.00( 0.03%) 0.0001 -0.6279 -0.0007 -0.0015 0.1436 0.0083 -0.7414 -0.0123 -0.1868 0.0059 0.0044 0.0016 -0.0051 0.0137 0.0083 ( 51.45%) -0.7173* C 3 s( 37.16%)p 1.69( 62.79%)d 0.00( 0.04%) -0.0002 -0.6095 0.0130 -0.0013 -0.1949 -0.0060 0.7462 0.0312 -0.1790 0.0070 0.0091 -0.0006 0.0035 0.0139 0.0124 101. (0.17692) BD*( 2) C 2 - C 3 ( 55.08%) 0.7421* C 2 s( 1.17%)p84.58( 98.75%)d 0.07( 0.08%) 0.0002 -0.1078 0.0072 0.0004 0.0671 -0.0041 -0.1431 -0.0013 0.9807 -0.0284 0.0003 -0.0068 0.0275 0.0026 0.0019 ( 44.92%) -0.6703* C 3 s( 1.14%)p86.96( 98.80%)d 0.05( 0.06%) -0.0001 -0.1065 0.0047 0.0004 -0.0254 -0.0004 0.1421 0.0064 0.9830 -0.0293 0.0014 0.0053 -0.0234 0.0027 0.0019 102. (0.02974) BD*( 1) C 2 - N 6 ( 60.96%) 0.7808* C 2 s( 27.91%)p 2.58( 71.98%)d 0.00( 0.11%) -0.0001 0.5280 -0.0156 -0.0010 0.7985 0.0243 -0.2823 -0.0199 -0.0379 -0.0083 -0.0190 -0.0028 0.0004 0.0205 -0.0178 ( 39.04%) -0.6248* N 6 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) 0.0000 0.5958 -0.0022 0.0011 -0.7460 -0.0090 0.2930 -0.0036 0.0451 -0.0040 -0.0101 -0.0105 0.0018 0.0085 -0.0117 103. (0.00708) BD*( 1) C 3 - H 4 ( 39.40%) 0.6277* C 3 s( 30.92%)p 2.23( 69.02%)d 0.00( 0.06%) 0.0003 -0.5560 -0.0067 -0.0000 -0.5740 0.0124 -0.6000 -0.0232 0.0119 0.0001 -0.0193 0.0008 0.0007 -0.0015 0.0136 ( 60.60%) -0.7785* H 4 s(100.00%) -1.0000 -0.0009 104. (0.00543) BD*( 1) C 3 - H 5 ( 39.23%) 0.6263* C 3 s( 30.75%)p 2.25( 69.19%)d 0.00( 0.06%) -0.0004 0.5545 0.0043 -0.0010 -0.7945 -0.0011 0.2453 0.0216 0.0039 -0.0002 -0.0084 0.0005 -0.0002 0.0172 -0.0136 ( 60.77%) -0.7795* H 5 s(100.00%) 1.0000 0.0008 105. (0.01919) BD*( 1) N 6 - C 7 ( 38.92%) 0.6239* N 6 s( 31.97%)p 2.13( 68.00%)d 0.00( 0.04%) 0.0001 -0.5654 0.0030 -0.0007 -0.6519 -0.0098 -0.4963 0.0031 -0.0929 0.0017 -0.0114 -0.0106 -0.0057 -0.0008 0.0101 ( 61.08%) -0.7815* C 7 s( 23.40%)p 3.27( 76.47%)d 0.01( 0.13%) -0.0002 -0.4829 0.0285 0.0003 0.6902 0.0186 0.5296 0.0264 0.0825 0.0095 -0.0299 -0.0054 -0.0037 -0.0071 0.0180 106. (0.01890) BD*( 1) N 6 - H 14 ( 29.99%) 0.5477* N 6 s( 23.65%)p 3.23( 76.29%)d 0.00( 0.06%) -0.0004 0.4863 0.0023 -0.0014 0.1091 0.0074 -0.7712 -0.0188 0.3946 -0.0059 -0.0021 0.0018 -0.0229 -0.0107 -0.0005 ( 70.01%) -0.8367* H 14 s(100.00%) 1.0000 0.0067 107. (0.00603) BD*( 1) C 7 - C 8 ( 49.74%) 0.7053* C 7 s( 27.99%)p 2.57( 71.96%)d 0.00( 0.04%) -0.0001 -0.5289 0.0144 -0.0007 -0.7189 -0.0037 0.4482 -0.0064 0.0432 -0.0007 0.0175 0.0022 -0.0003 -0.0055 0.0093 ( 50.26%) -0.7089* C 8 s( 28.08%)p 2.56( 71.88%)d 0.00( 0.04%) -0.0003 -0.5297 0.0118 -0.0015 0.7271 0.0044 -0.4331 -0.0115 -0.0484 -0.0014 0.0150 0.0023 -0.0010 -0.0091 0.0103 108. (0.02014) BD*( 1) C 7 - H 12 ( 38.15%) 0.6177* C 7 s( 24.13%)p 3.14( 75.80%)d 0.00( 0.07%) 0.0001 -0.4910 -0.0133 0.0002 0.0326 -0.0056 -0.5883 0.0039 0.6408 -0.0132 0.0025 -0.0011 0.0230 0.0100 -0.0086 ( 61.85%) -0.7864* H 12 s(100.00%) -1.0000 -0.0046 109. (0.03102) BD*( 1) C 7 - H 13 ( 38.68%) 0.6220* C 7 s( 24.61%)p 3.06( 75.32%)d 0.00( 0.07%) 0.0001 -0.4958 -0.0158 0.0002 0.0616 -0.0057 -0.4122 -0.0016 -0.7611 0.0135 0.0021 0.0016 -0.0193 0.0056 -0.0170 ( 61.32%) -0.7831* H 13 s(100.00%) -1.0000 -0.0078 110. (0.00395) BD*( 1) C 8 - H 9 ( 38.11%) 0.6173* C 8 s( 24.08%)p 3.15( 75.85%)d 0.00( 0.06%) -0.0000 -0.4907 -0.0015 0.0005 -0.6817 -0.0034 -0.5362 0.0131 -0.0783 0.0020 -0.0211 -0.0036 -0.0026 -0.0042 0.0118 ( 61.89%) -0.7867* H 9 s(100.00%) -1.0000 0.0001 111. (0.00843) BD*( 1) C 8 - H 10 ( 38.77%) 0.6226* C 8 s( 23.67%)p 3.22( 76.27%)d 0.00( 0.06%) -0.0000 0.4865 0.0043 -0.0004 0.0432 0.0160 -0.5932 -0.0012 0.6393 -0.0049 -0.0009 0.0015 -0.0220 -0.0098 0.0079 ( 61.23%) -0.7825* H 10 s(100.00%) 1.0000 0.0014 112. (0.00828) BD*( 1) C 8 - H 11 ( 38.11%) 0.6173* C 8 s( 24.17%)p 3.13( 75.77%)d 0.00( 0.06%) 0.0000 0.4916 0.0040 -0.0004 0.0600 0.0125 -0.4146 -0.0021 -0.7629 0.0051 -0.0008 -0.0024 0.0181 -0.0049 0.0161 ( 61.89%) -0.7867* H 11 s(100.00%) 1.0000 0.0018 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 ======================================================================================== 5. BD ( 1) C 2 - C 3 89.5 103.5 76.8 101.4 12.9 77.9 284.5 12.6 6. BD ( 2) C 2 - C 3 89.5 103.5 170.6 113.6 81.2 171.0 279.9 80.6 7. BD ( 1) C 2 - N 6 93.9 339.0 93.0 339.8 1.2 -- -- -- 8. BD ( 1) C 3 - H 4 90.8 46.5 90.8 48.0 1.5 -- -- -- 9. BD ( 1) C 3 - H 5 90.2 163.3 89.8 161.5 1.9 -- -- -- 10. BD ( 1) N 6 - C 7 83.3 37.6 -- -- -- 95.8 218.1 1.0 14. BD ( 1) C 7 - H 13 30.3 95.4 29.2 97.7 1.6 -- -- -- 24. LP ( 1) N 6 -- -- 163.0 285.8 -- -- -- -- 101. BD*( 2) C 2 - C 3 89.5 103.5 170.6 113.6 81.2 171.0 279.9 80.6 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 - C 2 / 45. RY*( 1) C 3 1.11 1.80 0.040 1. BD ( 1) C 1 - C 2 / 58. RY*( 2) N 6 0.89 2.06 0.038 1. BD ( 1) C 1 - C 2 / 97. BD*( 1) C 1 - H 15 0.55 1.06 0.022 1. BD ( 1) C 1 - C 2 / 98. BD*( 1) C 1 - H 16 0.56 1.05 0.022 1. BD ( 1) C 1 - C 2 / 99. BD*( 1) C 1 - H 17 0.51 1.07 0.021 1. BD ( 1) C 1 - C 2 /100. BD*( 1) C 2 - C 3 2.73 1.26 0.052 1. BD ( 1) C 1 - C 2 /103. BD*( 1) C 3 - H 4 2.54 1.11 0.048 1. BD ( 1) C 1 - C 2 /105. BD*( 1) N 6 - C 7 3.62 0.99 0.053 2. BD ( 1) C 1 - H 15 /100. BD*( 1) C 2 - C 3 2.41 1.14 0.047 2. BD ( 1) C 1 - H 15 /101. BD*( 2) C 2 - C 3 2.12 0.58 0.033 3. BD ( 1) C 1 - H 16 /100. BD*( 1) C 2 - C 3 1.19 1.15 0.033 3. BD ( 1) C 1 - H 16 /101. BD*( 2) C 2 - C 3 4.54 0.58 0.048 4. BD ( 1) C 1 - H 17 / 96. BD*( 1) C 1 - C 2 0.51 0.92 0.019 4. BD ( 1) C 1 - H 17 /102. BD*( 1) C 2 - N 6 4.29 0.97 0.058 5. BD ( 1) C 2 - C 3 / 25. RY*( 1) C 1 0.60 1.49 0.027 5. BD ( 1) C 2 - C 3 / 67. RY*( 1) C 7 0.51 1.62 0.026 5. BD ( 1) C 2 - C 3 / 96. BD*( 1) C 1 - C 2 2.52 1.12 0.048 5. BD ( 1) C 2 - C 3 / 97. BD*( 1) C 1 - H 15 0.76 1.15 0.026 5. BD ( 1) C 2 - C 3 /102. BD*( 1) C 2 - N 6 2.15 1.17 0.045 5. BD ( 1) C 2 - C 3 /103. BD*( 1) C 3 - H 4 1.15 1.20 0.033 5. BD ( 1) C 2 - C 3 /104. BD*( 1) C 3 - H 5 1.09 1.20 0.032 5. BD ( 1) C 2 - C 3 /106. BD*( 1) N 6 - H 14 1.35 1.15 0.035 6. BD ( 2) C 2 - C 3 / 57. RY*( 1) N 6 0.84 1.13 0.028 6. BD ( 2) C 2 - C 3 / 97. BD*( 1) C 1 - H 15 2.04 0.71 0.034 6. BD ( 2) C 2 - C 3 / 98. BD*( 1) C 1 - H 16 2.88 0.70 0.040 6. BD ( 2) C 2 - C 3 /101. BD*( 2) C 2 - C 3 0.70 0.35 0.014 6. BD ( 2) C 2 - C 3 /106. BD*( 1) N 6 - H 14 1.56 0.71 0.030 7. BD ( 1) C 2 - N 6 / 25. RY*( 1) C 1 0.59 1.56 0.027 7. BD ( 1) C 2 - N 6 / 99. BD*( 1) C 1 - H 17 0.77 1.23 0.028 7. BD ( 1) C 2 - N 6 /100. BD*( 1) C 2 - C 3 2.09 1.41 0.049 7. BD ( 1) C 2 - N 6 /104. BD*( 1) C 3 - H 5 1.42 1.27 0.038 7. BD ( 1) C 2 - N 6 /105. BD*( 1) N 6 - C 7 0.90 1.14 0.029 7. BD ( 1) C 2 - N 6 /106. BD*( 1) N 6 - H 14 0.52 1.22 0.022 7. BD ( 1) C 2 - N 6 /107. BD*( 1) C 7 - C 8 1.07 1.16 0.031 8. BD ( 1) C 3 - H 4 / 36. RY*( 2) C 2 2.25 1.51 0.052 8. BD ( 1) C 3 - H 4 / 96. BD*( 1) C 1 - C 2 6.05 0.92 0.067 8. BD ( 1) C 3 - H 4 /100. BD*( 1) C 2 - C 3 1.55 1.14 0.038 9. BD ( 1) C 3 - H 5 / 35. RY*( 1) C 2 2.50 1.55 0.056 9. BD ( 1) C 3 - H 5 /100. BD*( 1) C 2 - C 3 1.73 1.14 0.040 9. BD ( 1) C 3 - H 5 /102. BD*( 1) C 2 - N 6 7.91 0.96 0.078 10. BD ( 1) N 6 - C 7 / 35. RY*( 1) C 2 2.23 1.77 0.056 10. BD ( 1) N 6 - C 7 / 77. RY*( 1) C 8 0.67 1.53 0.029 10. BD ( 1) N 6 - C 7 / 96. BD*( 1) C 1 - C 2 2.44 1.14 0.047 10. BD ( 1) N 6 - C 7 /102. BD*( 1) C 2 - N 6 1.17 1.18 0.033 10. BD ( 1) N 6 - C 7 /110. BD*( 1) C 8 - H 9 1.18 1.16 0.033 11. BD ( 1) N 6 - H 14 / 35. RY*( 1) C 2 0.67 1.68 0.030 11. BD ( 1) N 6 - H 14 / 36. RY*( 2) C 2 0.76 1.63 0.032 11. BD ( 1) N 6 - H 14 / 67. RY*( 1) C 7 0.86 1.54 0.033 11. BD ( 1) N 6 - H 14 /100. BD*( 1) C 2 - C 3 2.91 1.26 0.054 11. BD ( 1) N 6 - H 14 /101. BD*( 2) C 2 - C 3 2.16 0.70 0.036 11. BD ( 1) N 6 - H 14 /108. BD*( 1) C 7 - H 12 1.79 1.07 0.039 12. BD ( 1) C 7 - C 8 / 59. RY*( 3) N 6 0.52 1.94 0.028 12. BD ( 1) C 7 - C 8 /102. BD*( 1) C 2 - N 6 2.85 1.07 0.050 12. BD ( 1) C 7 - C 8 /108. BD*( 1) C 7 - H 12 0.61 1.06 0.023 12. BD ( 1) C 7 - C 8 /110. BD*( 1) C 8 - H 9 0.53 1.05 0.021 13. BD ( 1) C 7 - H 12 / 57. RY*( 1) N 6 0.66 1.36 0.027 13. BD ( 1) C 7 - H 12 / 78. RY*( 2) C 8 0.53 1.50 0.025 13. BD ( 1) C 7 - H 12 /106. BD*( 1) N 6 - H 14 3.20 0.95 0.049 13. BD ( 1) C 7 - H 12 /111. BD*( 1) C 8 - H 10 2.90 0.93 0.047 14. BD ( 1) C 7 - H 13 / 57. RY*( 1) N 6 0.96 1.36 0.032 14. BD ( 1) C 7 - H 13 / 78. RY*( 2) C 8 0.51 1.50 0.025 14. BD ( 1) C 7 - H 13 /112. BD*( 1) C 8 - H 11 2.79 0.95 0.046 15. BD ( 1) C 8 - H 9 /105. BD*( 1) N 6 - C 7 3.69 0.88 0.051 16. BD ( 1) C 8 - H 10 /108. BD*( 1) C 7 - H 12 2.53 0.95 0.044 17. BD ( 1) C 8 - H 11 /109. BD*( 1) C 7 - H 13 2.62 0.94 0.045 18. CR ( 1) C 1 / 35. RY*( 1) C 2 1.09 11.11 0.098 18. CR ( 1) C 1 /100. BD*( 1) C 2 - C 3 0.74 10.70 0.080 19. CR ( 1) C 2 / 27. RY*( 3) C 1 1.15 10.82 0.100 19. CR ( 1) C 2 / 47. RY*( 3) C 3 2.24 10.80 0.139 19. CR ( 1) C 2 /100. BD*( 1) C 2 - C 3 1.06 10.72 0.096 19. CR ( 1) C 2 /103. BD*( 1) C 3 - H 4 0.77 10.57 0.081 19. CR ( 1) C 2 /104. BD*( 1) C 3 - H 5 0.59 10.57 0.071 19. CR ( 1) C 2 /105. BD*( 1) N 6 - C 7 0.89 10.45 0.086 19. CR ( 1) C 2 /106. BD*( 1) N 6 - H 14 0.51 10.53 0.066 20. CR ( 1) C 3 / 35. RY*( 1) C 2 2.66 11.07 0.153 20. CR ( 1) C 3 / 36. RY*( 2) C 2 1.20 11.02 0.103 20. CR ( 1) C 3 / 96. BD*( 1) C 1 - C 2 1.26 10.44 0.103 20. CR ( 1) C 3 /100. BD*( 1) C 2 - C 3 0.97 10.66 0.091 20. CR ( 1) C 3 /102. BD*( 1) C 2 - N 6 1.34 10.48 0.106 21. CR ( 1) N 6 / 36. RY*( 2) C 2 2.40 15.18 0.171 21. CR ( 1) N 6 / 39. RY*( 5) C 2 0.62 15.94 0.089 21. CR ( 1) N 6 / 69. RY*( 3) C 7 0.68 15.37 0.091 21. CR ( 1) N 6 / 71. RY*( 5) C 7 0.51 15.74 0.080 21. CR ( 1) N 6 /100. BD*( 1) C 2 - C 3 0.71 14.82 0.092 22. CR ( 1) C 7 / 79. RY*( 3) C 8 1.23 10.76 0.103 22. CR ( 1) C 7 /102. BD*( 1) C 2 - N 6 0.75 10.56 0.080 23. CR ( 1) C 8 / 67. RY*( 1) C 7 0.62 10.98 0.074 24. LP ( 1) N 6 / 36. RY*( 2) C 2 0.69 1.27 0.028 24. LP ( 1) N 6 / 37. RY*( 3) C 2 1.56 1.57 0.046 24. LP ( 1) N 6 / 68. RY*( 2) C 7 0.60 1.46 0.028 24. LP ( 1) N 6 / 69. RY*( 3) C 7 0.63 1.46 0.028 24. LP ( 1) N 6 /100. BD*( 1) C 2 - C 3 2.25 0.91 0.042 24. LP ( 1) N 6 /101. BD*( 2) C 2 - C 3 28.00 0.34 0.088 24. LP ( 1) N 6 /108. BD*( 1) C 7 - H 12 2.37 0.71 0.038 24. LP ( 1) N 6 /109. BD*( 1) C 7 - H 13 7.80 0.70 0.069 101. BD*( 2) C 2 - C 3 / 46. RY*( 2) C 3 1.80 0.56 0.095 101. BD*( 2) C 2 - C 3 / 98. BD*( 1) C 1 - H 16 0.71 0.35 0.046 101. BD*( 2) C 2 - C 3 /100. BD*( 1) C 2 - C 3 2.62 0.56 0.108 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11N) 1. BD ( 1) C 1 - C 2 1.98046 -0.60727 105(v),100(g),103(v),45(v) 58(v),98(g),97(g),99(g) 2. BD ( 1) C 1 - H 15 1.98266 -0.49071 100(v),101(v) 3. BD ( 1) C 1 - H 16 1.98276 -0.49321 101(v),100(v) 4. BD ( 1) C 1 - H 17 1.98891 -0.49371 102(v),96(g) 5. BD ( 1) C 2 - C 3 1.98513 -0.69465 96(g),102(g),106(v),103(g) 104(g),97(v),25(v),67(r) 6. BD ( 2) C 2 - C 3 1.96929 -0.25656 98(v),97(v),106(v),57(v) 101(g) 7. BD ( 1) C 2 - N 6 1.98712 -0.76261 100(g),104(v),107(v),105(g) 99(v),25(v),106(g) 8. BD ( 1) C 3 - H 4 1.98378 -0.49193 96(v),36(v),100(g) 9. BD ( 1) C 3 - H 5 1.98236 -0.48782 102(v),35(v),100(g) 10. BD ( 1) N 6 - C 7 1.98817 -0.70767 96(v),35(v),102(g),110(v) 77(v) 11. BD ( 1) N 6 - H 14 1.98024 -0.61128 100(v),101(v),108(v),67(v) 36(v),35(v) 12. BD ( 1) C 7 - C 8 1.99015 -0.59849 102(v),108(g),110(g),59(v) 13. BD ( 1) C 7 - H 12 1.97940 -0.49164 106(v),111(v),57(v),78(v) 14. BD ( 1) C 7 - H 13 1.98602 -0.49165 112(v),57(v),78(v) 15. BD ( 1) C 8 - H 9 1.98793 -0.49645 105(v) 16. BD ( 1) C 8 - H 10 1.99042 -0.49742 108(v) 17. BD ( 1) C 8 - H 11 1.99078 -0.49441 109(v) 18. CR ( 1) C 1 1.99937 -10.04706 35(v),100(v) 19. CR ( 1) C 2 1.99904 -10.06830 47(v),27(v),100(g),105(v) 103(v),104(v),106(v) 20. CR ( 1) C 3 1.99905 -10.00645 35(v),102(v),96(v),36(v) 100(g) 21. CR ( 1) N 6 1.99940 -14.16371 36(v),100(v),69(v),39(v) 71(v) 22. CR ( 1) C 7 1.99937 -10.08398 79(v),102(v) 23. CR ( 1) C 8 1.99946 -10.05303 67(v) 24. LP ( 1) N 6 1.80818 -0.25461 101(v),109(v),108(v),100(v) 37(v),36(v),69(v),68(v) 25. RY*( 1) C 1 0.00253 0.79642 26. RY*( 2) C 1 0.00050 1.71912 27. RY*( 3) C 1 0.00043 0.75121 28. RY*( 4) C 1 0.00010 1.26292 29. RY*( 5) C 1 0.00003 1.76769 30. RY*( 6) C 1 0.00002 2.24793 31. RY*( 7) C 1 0.00001 1.65554 32. RY*( 8) C 1 0.00000 3.54225 33. RY*( 9) C 1 0.00001 1.95179 34. RY*( 10) C 1 0.00000 2.07695 35. RY*( 1) C 2 0.00583 1.06478 36. RY*( 2) C 2 0.00384 1.01503 37. RY*( 3) C 2 0.00304 1.31122 38. RY*( 4) C 2 0.00123 1.52823 39. RY*( 5) C 2 0.00054 1.78126 40. RY*( 6) C 2 0.00030 1.77819 41. RY*( 7) C 2 0.00013 2.63231 42. RY*( 8) C 2 0.00008 2.14750 43. RY*( 9) C 2 0.00004 3.10811 44. RY*( 10) C 2 0.00001 2.35640 45. RY*( 1) C 3 0.00222 1.19631 46. RY*( 2) C 3 0.00101 0.65189 47. RY*( 3) C 3 0.00069 0.73416 48. RY*( 4) C 3 0.00005 1.74575 49. RY*( 5) C 3 0.00001 1.59631 50. RY*( 6) C 3 0.00001 3.83908 51. RY*( 7) C 3 0.00001 1.72993 52. RY*( 8) C 3 0.00000 1.93231 53. RY*( 9) C 3 0.00001 2.25585 54. RY*( 10) C 3 0.00001 2.24410 55. RY*( 1) H 4 0.00064 0.67809 56. RY*( 1) H 5 0.00057 0.63854 57. RY*( 1) N 6 0.00448 0.87330 58. RY*( 2) N 6 0.00208 1.44820 59. RY*( 3) N 6 0.00127 1.33787 60. RY*( 4) N 6 0.00035 1.95770 61. RY*( 5) N 6 0.00023 1.68419 62. RY*( 6) N 6 0.00008 2.08909 63. RY*( 7) N 6 0.00003 2.30853 64. RY*( 8) N 6 0.00001 2.03313 65. RY*( 9) N 6 0.00001 3.61678 66. RY*( 10) N 6 0.00002 2.20868 67. RY*( 1) C 7 0.00305 0.92598 68. RY*( 2) C 7 0.00252 1.20977 69. RY*( 3) C 7 0.00114 1.20888 70. RY*( 4) C 7 0.00086 1.46744 71. RY*( 5) C 7 0.00039 1.57972 72. RY*( 6) C 7 0.00017 1.94522 73. RY*( 7) C 7 0.00007 1.74118 74. RY*( 8) C 7 0.00008 1.88568 75. RY*( 9) C 7 0.00001 4.12368 76. RY*( 10) C 7 0.00000 2.08745 77. RY*( 1) C 8 0.00215 0.82068 78. RY*( 2) C 8 0.00124 1.00901 79. RY*( 3) C 8 0.00031 0.67898 80. RY*( 4) C 8 0.00012 1.41944 81. RY*( 5) C 8 0.00006 1.93707 82. RY*( 6) C 8 0.00000 2.01088 83. RY*( 7) C 8 0.00000 1.74040 84. RY*( 8) C 8 0.00001 1.88847 85. RY*( 9) C 8 0.00000 3.98701 86. RY*( 10) C 8 0.00000 2.06816 87. RY*( 1) H 9 0.00067 0.64116 88. RY*( 1) H 10 0.00116 0.65402 89. RY*( 1) H 11 0.00149 0.64731 90. RY*( 1) H 12 0.00203 0.67022 91. RY*( 1) H 13 0.00308 0.65939 92. RY*( 1) H 14 0.00256 0.65480 93. RY*( 1) H 15 0.00161 0.65371 94. RY*( 1) H 16 0.00143 0.66182 95. RY*( 1) H 17 0.00066 0.65793 96. BD*( 1) C 1 - C 2 0.01831 0.42971 97. BD*( 1) C 1 - H 15 0.01029 0.45230 98. BD*( 1) C 1 - H 16 0.01046 0.44007 99. BD*( 1) C 1 - H 17 0.00366 0.46388 100. BD*( 1) C 2 - C 3 0.02339 0.65194 101. BD*( 2) C 2 - C 3 0.17692 0.09014 100(g),46(g),98(v) 102. BD*( 1) C 2 - N 6 0.02974 0.47558 103. BD*( 1) C 3 - H 4 0.00708 0.50162 104. BD*( 1) C 3 - H 5 0.00543 0.50287 105. BD*( 1) N 6 - C 7 0.01919 0.37964 106. BD*( 1) N 6 - H 14 0.01890 0.45714 107. BD*( 1) C 7 - C 8 0.00603 0.39640 108. BD*( 1) C 7 - H 12 0.02014 0.45664 109. BD*( 1) C 7 - H 13 0.03102 0.44517 110. BD*( 1) C 8 - H 9 0.00395 0.45434 111. BD*( 1) C 8 - H 10 0.00843 0.44228 112. BD*( 1) C 8 - H 11 0.00828 0.45538 ------------------------------- Total Lewis 47.53946 ( 99.0405%) Valence non-Lewis 0.40120 ( 0.8358%) Rydberg non-Lewis 0.05934 ( 0.1236%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-31G(d)\C5H11N1\BESSELMAN\22-Jan-2024\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\ C5H11N enamine of ethylamine and acetone conformer 2\\0,1\C\C,1,1.5095 24913\C,2,1.345964546,1,122.1520137\H,3,1.083978012,2,122.9793255,1,17 9.7216266,0\H,3,1.08384971,2,120.121027,1,-2.09415046,0\N,2,1.39640849 3,1,113.3426495,3,-177.4683087,0\C,6,1.454646133,2,120.5463948,1,-170. 3423832,0\C,7,1.526442046,6,110.8322921,2,177.3908312,0\H,8,1.09485944 1,7,110.574772,6,178.3743335,0\H,8,1.097733855,7,111.2597794,6,-62.232 13172,0\H,8,1.095246547,7,110.8474245,6,58.11797239,0\H,7,1.097263188, 8,109.6555301,9,59.28966776,0\H,7,1.10449221,8,110.2331463,9,-57.56833 607,0\H,6,1.014408249,7,113.2093938,8,38.33989938,0\H,1,1.097289039,2, 110.9330966,3,120.1957685,0\H,1,1.099583263,2,111.1843349,3,-120.68638 29,0\H,1,1.09237793,2,111.0976289,3,-0.627156,0\\Version=ES64L-G16RevC .01\State=1-A\HF=-251.8890423\RMSD=4.317e-09\Dipole=-0.547728,0.261314 3,-0.070102\Quadrupole=-0.2222457,-1.785694,2.0079397,-0.7538654,-0.38 12791,-0.3986117\PG=C01 [X(C5H11N1)]\\@ The archive entry for this job was punched. NEVER LISTEN TO CRITICISM OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. -- ANDY CAPP Job cpu time: 0 days 0 hours 0 minutes 25.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 25.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 22 09:12:06 2024.