Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/609861/Gau-23236.inp" -scrdir="/scratch/webmo-13362/609861/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 23237. 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 25-Apr-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ----------------------------------------------------------------- #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; ---------- Morpholine ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 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 4 B8 5 A7 6 D6 0 H 4 B9 5 A8 6 D7 0 H 3 B10 4 A9 5 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.46524 B2 1.46524 B3 1.52765 B4 1.42347 B5 1.52765 B6 1.09432 B7 1.10232 B8 1.09432 B9 1.10232 B10 1.10678 B11 1.09675 B12 1.01748 B13 1.10678 B14 1.09675 A1 110.70209 A2 108.39103 A3 111.08006 A4 108.39103 A5 111.04485 A6 109.33131 A7 106.3364 A8 110.10021 A9 108.45062 A10 109.81602 A11 110.05036 A12 112.96191 A13 109.17525 D1 58.77147 D2 -57.84397 D3 -58.77147 D4 175.96315 D5 -63.86081 D6 179.27826 D7 -62.90913 D8 65.13444 D9 -177.03543 D10 179.35255 D11 61.43331 D12 -178.36565 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.465240 3 6 0 1.370631 0.000000 1.983216 4 6 0 2.087167 1.239580 1.450564 5 8 0 2.080608 1.262752 0.027299 6 6 0 0.751561 1.239580 -0.481973 7 1 0 0.839726 1.246315 -1.572718 8 1 0 0.207548 2.143432 -0.162252 9 1 0 3.138651 1.246315 1.753679 10 1 0 1.595777 2.143432 1.846426 11 1 0 1.946794 -0.895019 1.680011 12 1 0 1.341557 0.029545 3.079180 13 1 0 -0.504750 -0.811673 1.814081 14 1 0 0.487305 -0.895019 -0.431775 15 1 0 -1.035477 0.029545 -0.360236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465240 0.000000 3 C 2.410762 1.465240 0.000000 4 C 2.827890 2.427559 1.527646 0.000000 5 O 2.433971 2.826861 2.433971 1.423468 0.000000 6 C 1.527646 2.427559 2.827890 2.349158 1.423468 7 H 2.175289 3.389340 3.805236 3.270533 2.024874 8 H 2.159561 2.699279 3.248091 2.636492 2.078432 9 H 3.805236 3.389340 2.175289 1.094323 2.024874 10 H 3.248091 2.699279 2.159561 1.102324 2.078432 11 H 2.722775 2.153414 1.106777 2.151480 2.721275 12 H 3.358868 2.098916 1.096748 2.161599 3.373569 13 H 2.050481 1.017485 2.050481 3.325330 3.765621 14 H 1.106777 2.153414 2.722775 3.264854 2.721275 15 H 1.096748 2.098916 3.358868 3.807111 3.373569 6 7 8 9 10 6 C 0.000000 7 H 1.094323 0.000000 8 H 1.102324 1.787144 0.000000 9 H 3.270533 4.043510 3.614827 0.000000 10 H 2.636492 3.614827 2.441714 1.787144 0.000000 11 H 3.264854 4.048599 3.956146 2.451787 3.063183 12 H 3.807111 4.834513 4.032540 2.543035 2.460250 13 H 3.325330 4.184893 3.625728 4.184893 3.625728 14 H 2.151480 2.451787 3.063183 4.048599 3.956146 15 H 2.161599 2.543035 2.460250 4.834513 4.032540 11 12 13 14 15 11 H 0.000000 12 H 1.782920 0.000000 13 H 2.456621 2.391019 0.000000 14 H 2.567050 3.729794 2.456621 0.000000 15 H 3.729794 4.180894 2.391019 1.782920 0.000000 Stoichiometry C4H9NO Framework group CS[SG(HNO),X(C4H8)] Deg. of freedom 21 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 0.005687 0.745813 1.205381 2 7 0 -0.670420 1.232500 -0.000000 3 6 0 0.005687 0.745813 -1.205381 4 6 0 0.005687 -0.781522 -1.174579 5 8 0 0.644509 -1.269920 0.000000 6 6 0 0.005687 -0.781522 1.174579 7 1 0 0.563921 -1.191657 2.021755 8 1 0 -1.033104 -1.147432 1.220857 9 1 0 0.563921 -1.191657 -2.021755 10 1 0 -1.033104 -1.147432 -1.220857 11 1 0 1.053162 1.094589 -1.283525 12 1 0 -0.536697 1.099838 -2.090447 13 1 0 -0.694194 2.249707 -0.000000 14 1 0 1.053162 1.094589 1.283525 15 1 0 -0.536697 1.099838 2.090447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9046986 4.6139986 2.6711335 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 0.4173511460D+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 **** 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 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+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 **** There are 62 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 108 basis functions, 204 primitive gaussians, 108 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 262.8086763216 Hartrees. NAtoms= 15 NActive= 15 NUniq= 9 SFac= 2.78D+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= 108 RedAO= T EigKep= 3.74D-03 NBF= 62 46 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 62 46 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=28558921. 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) = -287.793428446 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0093 ********************************************************************** 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14045 -14.31960 -10.22404 -10.22403 -10.20618 Alpha occ. eigenvalues -- -10.20617 -1.02691 -0.89905 -0.76453 -0.67860 Alpha occ. eigenvalues -- -0.64269 -0.56243 -0.51810 -0.46755 -0.45961 Alpha occ. eigenvalues -- -0.44266 -0.42269 -0.40767 -0.38912 -0.35232 Alpha occ. eigenvalues -- -0.34758 -0.29940 -0.24999 -0.22238 Alpha virt. eigenvalues -- 0.08212 0.11710 0.12680 0.13365 0.15254 Alpha virt. eigenvalues -- 0.16953 0.17185 0.17839 0.18036 0.18667 Alpha virt. eigenvalues -- 0.21803 0.24138 0.25724 0.25940 0.28144 Alpha virt. eigenvalues -- 0.52196 0.54994 0.55043 0.57035 0.57425 Alpha virt. eigenvalues -- 0.58441 0.58547 0.64342 0.64439 0.66454 Alpha virt. eigenvalues -- 0.77942 0.79597 0.81508 0.81799 0.83526 Alpha virt. eigenvalues -- 0.85226 0.86508 0.87015 0.91437 0.93279 Alpha virt. eigenvalues -- 0.93327 0.95798 0.96315 1.03394 1.03770 Alpha virt. eigenvalues -- 1.10783 1.18593 1.26885 1.35257 1.38627 Alpha virt. eigenvalues -- 1.41207 1.45162 1.45227 1.62214 1.63418 Alpha virt. eigenvalues -- 1.64816 1.72736 1.76869 1.83488 1.86377 Alpha virt. eigenvalues -- 1.92491 1.96236 2.00633 2.01645 2.06719 Alpha virt. eigenvalues -- 2.07936 2.12014 2.13172 2.18041 2.25466 Alpha virt. eigenvalues -- 2.28426 2.35681 2.40266 2.44171 2.45292 Alpha virt. eigenvalues -- 2.45336 2.54552 2.65254 2.70733 2.71884 Alpha virt. eigenvalues -- 2.77507 2.80408 2.94253 3.87085 3.98417 Alpha virt. eigenvalues -- 4.19761 4.31529 4.47651 4.51873 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14045 -14.31960 -10.22404 -10.22403 -10.20618 1 1 C 1S 0.00002 -0.00000 -0.00412 0.00422 0.70228 2 2S 0.00015 0.00010 0.00028 -0.00002 0.03590 3 2PX 0.00000 -0.00015 -0.00001 -0.00001 -0.00000 4 2PY -0.00004 0.00007 0.00002 0.00012 0.00000 5 2PZ -0.00000 -0.00023 -0.00000 0.00005 -0.00037 6 3S -0.00040 0.00000 -0.00583 0.00304 -0.01626 7 3PX 0.00019 0.00028 0.00051 0.00029 -0.00030 8 3PY 0.00026 0.00009 0.00229 -0.00178 0.00179 9 3PZ 0.00010 0.00001 0.00088 0.00013 0.00226 10 4XX 0.00003 0.00001 0.00017 -0.00014 -0.00612 11 4YY -0.00003 0.00000 0.00034 -0.00029 -0.00625 12 4ZZ -0.00002 0.00006 0.00018 -0.00019 -0.00623 13 4XY -0.00001 -0.00002 -0.00004 -0.00003 0.00000 14 4XZ 0.00002 0.00007 -0.00002 -0.00002 -0.00008 15 4YZ -0.00004 -0.00005 -0.00006 -0.00000 -0.00003 16 2 N 1S -0.00002 0.99272 0.00000 -0.00004 0.00000 17 2S -0.00006 0.03471 0.00000 -0.00022 0.00000 18 2PX 0.00002 0.00107 0.00000 -0.00005 0.00000 19 2PY 0.00001 0.00044 0.00000 0.00008 0.00000 20 2PZ 0.00000 0.00000 0.00007 0.00000 -0.00017 21 3S 0.00046 0.00346 0.00000 0.00044 0.00000 22 3PX 0.00003 -0.00058 0.00000 0.00021 0.00000 23 3PY -0.00027 -0.00028 0.00000 -0.00036 0.00000 24 3PZ 0.00000 0.00000 0.00071 0.00000 0.00242 25 4XX -0.00004 -0.00824 0.00000 -0.00015 0.00000 26 4YY -0.00001 -0.00816 0.00000 0.00005 0.00000 27 4ZZ -0.00004 -0.00826 0.00000 -0.00005 0.00000 28 4XY -0.00003 0.00003 0.00000 -0.00004 0.00000 29 4XZ 0.00000 0.00000 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3PZ 0.23339 40 4XX 0.00715 41 4YY -0.00176 42 4ZZ 0.00565 43 4XY 0.00713 44 4XZ 0.01277 45 4YZ 0.00867 46 4 C 1S 1.99212 47 2S 0.69297 48 2PX 0.71764 49 2PY 0.70741 50 2PZ 0.62731 51 3S 0.52644 52 3PX 0.28219 53 3PY 0.22474 54 3PZ 0.20223 55 4XX 0.00788 56 4YY -0.00112 57 4ZZ 0.00676 58 4XY 0.00854 59 4XZ 0.01460 60 4YZ 0.01323 61 5 O 1S 1.99238 62 2S 0.89696 63 2PX 1.03123 64 2PY 1.08279 65 2PZ 0.79772 66 3S 0.99507 67 3PX 0.61864 68 3PY 0.66895 69 3PZ 0.37410 70 4XX -0.00925 71 4YY -0.01103 72 4ZZ 0.01302 73 4XY 0.00454 74 4XZ 0.00904 75 4YZ 0.00658 76 6 C 1S 1.99212 77 2S 0.69297 78 2PX 0.71764 79 2PY 0.70741 80 2PZ 0.62731 81 3S 0.52644 82 3PX 0.28219 83 3PY 0.22474 84 3PZ 0.20223 85 4XX 0.00788 86 4YY -0.00112 87 4ZZ 0.00676 88 4XY 0.00854 89 4XZ 0.01460 90 4YZ 0.01323 91 7 H 1S 0.53640 92 2S 0.32188 93 8 H 1S 0.53390 94 2S 0.33707 95 9 H 1S 0.53640 96 2S 0.32188 97 10 H 1S 0.53390 98 2S 0.33707 99 11 H 1S 0.53167 100 2S 0.34750 101 12 H 1S 0.53288 102 2S 0.32961 103 13 H 1S 0.51663 104 2S 0.18403 105 14 H 1S 0.53167 106 2S 0.34750 107 15 H 1S 0.53288 108 2S 0.32961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.992458 0.317368 -0.043336 -0.018400 -0.045809 0.362755 2 N 0.317368 6.893232 0.317368 -0.049382 -0.006796 -0.049382 3 C -0.043336 0.317368 4.992458 0.362755 -0.045809 -0.018400 4 C -0.018400 -0.049382 0.362755 4.837704 0.265286 -0.035074 5 O -0.045809 -0.006796 -0.045809 0.265286 8.187337 0.265286 6 C 0.362755 -0.049382 -0.018400 -0.035074 0.265286 4.837704 7 H -0.037622 0.003896 -0.000155 0.006052 -0.036239 0.374031 8 H -0.052543 -0.000220 -0.000825 -0.009171 -0.041390 0.350101 9 H -0.000155 0.003896 -0.037622 0.374031 -0.036239 0.006052 10 H -0.000825 -0.000220 -0.052543 0.350101 -0.041390 -0.009171 11 H -0.006183 -0.054387 0.348829 -0.045348 0.000191 -0.000530 12 H 0.005978 -0.038464 0.357407 -0.020663 0.003157 0.000116 13 H -0.036738 0.310498 -0.036738 0.005449 -0.000195 0.005449 14 H 0.348829 -0.054387 -0.006183 -0.000530 0.000191 -0.045348 15 H 0.357407 -0.038464 0.005978 0.000116 0.003157 -0.020663 7 8 9 10 11 12 1 C -0.037622 -0.052543 -0.000155 -0.000825 -0.006183 0.005978 2 N 0.003896 -0.000220 0.003896 -0.000220 -0.054387 -0.038464 3 C -0.000155 -0.000825 -0.037622 -0.052543 0.348829 0.357407 4 C 0.006052 -0.009171 0.374031 0.350101 -0.045348 -0.020663 5 O -0.036239 -0.041390 -0.036239 -0.041390 0.000191 0.003157 6 C 0.374031 0.350101 0.006052 -0.009171 -0.000530 0.000116 7 H 0.588300 -0.037600 -0.000191 -0.000087 0.000076 0.000013 8 H -0.037600 0.641579 -0.000087 0.014694 0.000494 0.000055 9 H -0.000191 -0.000087 0.588300 -0.037600 -0.002047 0.000066 10 H -0.000087 0.014694 -0.037600 0.641579 0.007414 -0.001263 11 H 0.000076 0.000494 -0.002047 0.007414 0.664136 -0.042261 12 H 0.000013 0.000055 0.000066 -0.001263 -0.042261 0.602857 13 H -0.000214 -0.000265 -0.000214 -0.000265 -0.004237 -0.004165 14 H -0.002047 0.007414 0.000076 0.000494 0.013237 -0.000212 15 H 0.000066 -0.001263 0.000013 0.000055 -0.000212 -0.000132 13 14 15 1 C -0.036738 0.348829 0.357407 2 N 0.310498 -0.054387 -0.038464 3 C -0.036738 -0.006183 0.005978 4 C 0.005449 -0.000530 0.000116 5 O -0.000195 0.000191 0.003157 6 C 0.005449 -0.045348 -0.020663 7 H -0.000214 -0.002047 0.000066 8 H -0.000265 0.007414 -0.001263 9 H -0.000214 0.000076 0.000013 10 H -0.000265 0.000494 0.000055 11 H -0.004237 0.013237 -0.000212 12 H -0.004165 -0.000212 -0.000132 13 H 0.470689 -0.004237 -0.004165 14 H -0.004237 0.664136 -0.042261 15 H -0.004165 -0.042261 0.602857 Mulliken charges: 1 1 C -0.143185 2 N -0.554554 3 C -0.143185 4 C -0.022927 5 O -0.470740 6 C -0.022927 7 H 0.141720 8 H 0.129028 9 H 0.141720 10 H 0.129028 11 H 0.120828 12 H 0.137510 13 H 0.299346 14 H 0.120828 15 H 0.137510 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.115153 2 N -0.255208 3 C 0.115153 4 C 0.247821 5 O -0.470740 6 C 0.247821 Electronic spatial extent (au): = 519.5735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1695 Y= 1.5365 Z= -0.0000 Tot= 1.5459 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3149 YY= -36.5250 ZZ= -33.1894 XY= 1.7657 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6385 YY= 0.1514 ZZ= 3.4871 XY= 1.7657 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5094 YYY= 10.6158 ZZZ= -0.0000 XYY= -3.4879 XXY= -1.4736 XXZ= 0.0000 XZZ= 0.5692 YZZ= -2.6122 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.5017 YYYY= -255.8893 ZZZZ= -299.6752 XXXY= 29.0378 XXXZ= -0.0000 YYYX= 20.0498 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -62.2825 XXZZ= -65.0040 YYZZ= -92.4694 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 3.1569 N-N= 2.628086763216D+02 E-N=-1.195784816244D+03 KE= 2.851373248792D+02 Symmetry A' KE= 2.020175979206D+02 Symmetry A" KE= 8.311972695860D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.140449 29.027283 2 O -14.319605 21.959866 3 O -10.224041 15.888146 4 O -10.224031 15.885707 5 O -10.206181 15.887189 6 O -10.206170 15.884410 7 O -1.026914 2.388865 8 O -0.899049 1.821989 9 O -0.764533 1.498462 10 O -0.678598 1.670412 11 O -0.642690 1.568378 12 O -0.562430 1.354010 13 O -0.518100 1.124180 14 O -0.467553 1.355702 15 O -0.459605 1.121236 16 O -0.442660 1.495551 17 O -0.422686 1.335609 18 O -0.407670 1.630379 19 O -0.389118 1.214013 20 O -0.352322 1.161777 21 O -0.347584 1.490647 22 O -0.299402 1.951979 23 O -0.249988 2.145561 24 O -0.222381 1.707312 25 V 0.082115 1.087045 26 V 0.117099 1.023868 27 V 0.126800 1.588123 28 V 0.133651 0.973973 29 V 0.152536 0.986855 30 V 0.169531 1.050269 31 V 0.171849 1.418381 32 V 0.178392 1.361786 33 V 0.180359 1.182734 34 V 0.186668 1.287159 35 V 0.218032 1.764280 36 V 0.241378 1.550910 37 V 0.257243 1.705492 38 V 0.259402 1.751980 39 V 0.281440 1.938788 40 V 0.521959 2.041544 41 V 0.549943 2.060365 42 V 0.550434 2.187187 43 V 0.570353 2.037637 44 V 0.574253 2.099835 45 V 0.584411 1.751363 46 V 0.585470 2.697572 47 V 0.643417 2.518452 48 V 0.644389 2.430270 49 V 0.664541 2.424281 50 V 0.779416 2.442090 51 V 0.795968 2.698735 52 V 0.815077 2.283675 53 V 0.817987 2.591882 54 V 0.835261 2.665641 55 V 0.852257 2.666618 56 V 0.865082 2.512602 57 V 0.870145 2.664004 58 V 0.914368 2.742399 59 V 0.932793 2.667310 60 V 0.933272 2.654417 61 V 0.957978 2.626372 62 V 0.963152 2.711485 63 V 1.033944 2.786351 64 V 1.037697 2.539161 65 V 1.107834 2.618344 66 V 1.185931 2.931436 67 V 1.268847 2.496954 68 V 1.352567 2.668492 69 V 1.386269 2.688340 70 V 1.412067 2.414065 71 V 1.451619 2.624066 72 V 1.452274 2.544453 73 V 1.622138 2.762824 74 V 1.634175 2.703130 75 V 1.648162 2.780174 76 V 1.727356 3.013816 77 V 1.768694 2.944834 78 V 1.834880 3.321450 79 V 1.863772 3.270271 80 V 1.924910 3.433275 81 V 1.962362 3.243376 82 V 2.006332 3.316054 83 V 2.016450 3.520947 84 V 2.067195 3.491427 85 V 2.079361 3.667486 86 V 2.120136 3.719298 87 V 2.131716 3.558415 88 V 2.180415 3.644585 89 V 2.254660 3.637907 90 V 2.284259 3.686573 91 V 2.356810 3.834878 92 V 2.402660 3.870452 93 V 2.441707 3.716653 94 V 2.452920 3.827446 95 V 2.453365 3.802964 96 V 2.545516 4.043701 97 V 2.652542 4.214612 98 V 2.707326 4.225328 99 V 2.718839 4.286322 100 V 2.775075 4.329250 101 V 2.804083 4.461918 102 V 2.942531 4.700656 103 V 3.870852 10.294831 104 V 3.984174 10.524973 105 V 4.197609 10.320511 106 V 4.315294 10.428294 107 V 4.476513 10.314979 108 V 4.518729 10.628541 Total kinetic energy from orbitals= 2.851373248792D+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: Morpholine Storage needed: 35790 in NPA, 47220 in NBO ( 104856325 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99934 -10.07893 2 C 1 S Val( 2S) 1.03081 -0.23586 3 C 1 S Ryd( 3S) 0.00146 1.36228 4 C 1 S Ryd( 4S) 0.00004 4.29892 5 C 1 px Val( 2p) 1.16528 -0.07418 6 C 1 px Ryd( 3p) 0.00387 0.78266 7 C 1 py Val( 2p) 1.06376 -0.08107 8 C 1 py Ryd( 3p) 0.00152 0.58052 9 C 1 pz Val( 2p) 1.01998 -0.06576 10 C 1 pz Ryd( 3p) 0.00276 0.70570 11 C 1 dxy Ryd( 3d) 0.00068 1.99646 12 C 1 dxz Ryd( 3d) 0.00142 2.14069 13 C 1 dyz Ryd( 3d) 0.00080 2.02350 14 C 1 dx2y2 Ryd( 3d) 0.00128 2.21345 15 C 1 dz2 Ryd( 3d) 0.00120 2.17882 16 N 2 S Cor( 1S) 1.99955 -14.15802 17 N 2 S Val( 2S) 1.35721 -0.53204 18 N 2 S Ryd( 3S) 0.00090 1.46989 19 N 2 S Ryd( 4S) 0.00001 3.85685 20 N 2 px Val( 2p) 1.72042 -0.21193 21 N 2 px Ryd( 3p) 0.00529 0.84764 22 N 2 py Val( 2p) 1.40106 -0.17988 23 N 2 py Ryd( 3p) 0.00318 1.06932 24 N 2 pz Val( 2p) 1.20931 -0.16719 25 N 2 pz Ryd( 3p) 0.00193 0.96566 26 N 2 dxy Ryd( 3d) 0.00090 1.98252 27 N 2 dxz Ryd( 3d) 0.00127 2.27748 28 N 2 dyz Ryd( 3d) 0.00021 2.09531 29 N 2 dx2y2 Ryd( 3d) 0.00173 2.21016 30 N 2 dz2 Ryd( 3d) 0.00083 2.25872 31 C 3 S Cor( 1S) 1.99934 -10.07893 32 C 3 S Val( 2S) 1.03081 -0.23586 33 C 3 S Ryd( 3S) 0.00146 1.36228 34 C 3 S Ryd( 4S) 0.00004 4.29892 35 C 3 px Val( 2p) 1.16528 -0.07418 36 C 3 px Ryd( 3p) 0.00387 0.78266 37 C 3 py Val( 2p) 1.06376 -0.08107 38 C 3 py Ryd( 3p) 0.00152 0.58052 39 C 3 pz Val( 2p) 1.01998 -0.06576 40 C 3 pz Ryd( 3p) 0.00276 0.70570 41 C 3 dxy Ryd( 3d) 0.00068 1.99646 42 C 3 dxz Ryd( 3d) 0.00142 2.14069 43 C 3 dyz Ryd( 3d) 0.00080 2.02350 44 C 3 dx2y2 Ryd( 3d) 0.00128 2.21345 45 C 3 dz2 Ryd( 3d) 0.00120 2.17882 46 C 4 S Cor( 1S) 1.99927 -10.10531 47 C 4 S Val( 2S) 1.02661 -0.23689 48 C 4 S Ryd( 3S) 0.00165 1.33640 49 C 4 S Ryd( 4S) 0.00005 4.28980 50 C 4 px Val( 2p) 1.13868 -0.07405 51 C 4 px Ryd( 3p) 0.00425 0.77190 52 C 4 py Val( 2p) 1.02660 -0.06690 53 C 4 py Ryd( 3p) 0.00332 0.58966 54 C 4 pz Val( 2p) 0.90595 -0.05966 55 C 4 pz Ryd( 3p) 0.00376 0.73569 56 C 4 dxy Ryd( 3d) 0.00086 2.02907 57 C 4 dxz Ryd( 3d) 0.00171 2.13418 58 C 4 dyz Ryd( 3d) 0.00146 2.03793 59 C 4 dx2y2 Ryd( 3d) 0.00133 2.20706 60 C 4 dz2 Ryd( 3d) 0.00157 2.16976 61 O 5 S Cor( 1S) 1.99981 -18.93450 62 O 5 S Val( 2S) 1.62503 -0.84595 63 O 5 S Ryd( 3S) 0.00126 1.57696 64 O 5 S Ryd( 4S) 0.00002 3.82315 65 O 5 px Val( 2p) 1.76738 -0.28211 66 O 5 px Ryd( 3p) 0.00217 1.14517 67 O 5 py Val( 2p) 1.83541 -0.27943 68 O 5 py Ryd( 3p) 0.00258 1.12970 69 O 5 pz Val( 2p) 1.34049 -0.25248 70 O 5 pz Ryd( 3p) 0.00093 1.38967 71 O 5 dxy Ryd( 3d) 0.00162 2.08274 72 O 5 dxz Ryd( 3d) 0.00091 2.41042 73 O 5 dyz Ryd( 3d) 0.00061 2.26327 74 O 5 dx2y2 Ryd( 3d) 0.00163 1.98259 75 O 5 dz2 Ryd( 3d) 0.00078 2.34184 76 C 6 S Cor( 1S) 1.99927 -10.10531 77 C 6 S Val( 2S) 1.02661 -0.23689 78 C 6 S Ryd( 3S) 0.00165 1.33640 79 C 6 S Ryd( 4S) 0.00005 4.28980 80 C 6 px Val( 2p) 1.13868 -0.07405 81 C 6 px Ryd( 3p) 0.00425 0.77190 82 C 6 py Val( 2p) 1.02660 -0.06690 83 C 6 py Ryd( 3p) 0.00332 0.58966 84 C 6 pz Val( 2p) 0.90595 -0.05966 85 C 6 pz Ryd( 3p) 0.00376 0.73569 86 C 6 dxy Ryd( 3d) 0.00086 2.02907 87 C 6 dxz Ryd( 3d) 0.00171 2.13418 88 C 6 dyz Ryd( 3d) 0.00146 2.03793 89 C 6 dx2y2 Ryd( 3d) 0.00133 2.20706 90 C 6 dz2 Ryd( 3d) 0.00157 2.16976 91 H 7 S Val( 1S) 0.77184 0.09224 92 H 7 S Ryd( 2S) 0.00103 0.61900 93 H 8 S Val( 1S) 0.79673 0.07542 94 H 8 S Ryd( 2S) 0.00320 0.66733 95 H 9 S Val( 1S) 0.77184 0.09224 96 H 9 S Ryd( 2S) 0.00103 0.61900 97 H 10 S Val( 1S) 0.79673 0.07542 98 H 10 S Ryd( 2S) 0.00320 0.66733 99 H 11 S Val( 1S) 0.79719 0.07226 100 H 11 S Ryd( 2S) 0.00370 0.66596 101 H 12 S Val( 1S) 0.76383 0.08673 102 H 12 S Ryd( 2S) 0.00136 0.62863 103 H 13 S Val( 1S) 0.61341 0.14079 104 H 13 S Ryd( 2S) 0.00192 0.63410 105 H 14 S Val( 1S) 0.79719 0.07226 106 H 14 S Ryd( 2S) 0.00370 0.66596 107 H 15 S Val( 1S) 0.76383 0.08673 108 H 15 S Ryd( 2S) 0.00136 0.62863 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.29418 1.99934 4.27983 0.01501 6.29418 N 2 -0.70381 1.99955 5.68800 0.01625 7.70381 C 3 -0.29418 1.99934 4.27983 0.01501 6.29418 C 4 -0.11706 1.99927 4.09784 0.01996 6.11706 O 5 -0.58063 1.99981 6.56831 0.01251 8.58063 C 6 -0.11706 1.99927 4.09784 0.01996 6.11706 H 7 0.22714 0.00000 0.77184 0.00103 0.77286 H 8 0.20007 0.00000 0.79673 0.00320 0.79993 H 9 0.22714 0.00000 0.77184 0.00103 0.77286 H 10 0.20007 0.00000 0.79673 0.00320 0.79993 H 11 0.19911 0.00000 0.79719 0.00370 0.80089 H 12 0.23482 0.00000 0.76383 0.00136 0.76518 H 13 0.38467 0.00000 0.61341 0.00192 0.61533 H 14 0.19911 0.00000 0.79719 0.00370 0.80089 H 15 0.23482 0.00000 0.76383 0.00136 0.76518 ======================================================================= * Total * -0.00000 11.99660 35.88422 0.11919 48.00000 Natural Population -------------------------------------------------------- Core 11.99660 ( 99.9716% of 12) Valence 35.88422 ( 99.6784% of 36) Natural Minimal Basis 47.88081 ( 99.7517% of 48) Natural Rydberg Basis 0.11919 ( 0.2483% of 48) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.03)2p( 3.25)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.36)2p( 4.33)3p( 0.01) C 3 [core]2S( 1.03)2p( 3.25)3p( 0.01)3d( 0.01) C 4 [core]2S( 1.03)2p( 3.07)3p( 0.01)3d( 0.01) O 5 [core]2S( 1.63)2p( 4.94)3p( 0.01)3d( 0.01) C 6 [core]2S( 1.03)2p( 3.07)3p( 0.01)3d( 0.01) H 7 1S( 0.77) H 8 1S( 0.80) H 9 1S( 0.77) H 10 1S( 0.80) H 11 1S( 0.80) H 12 1S( 0.76) H 13 1S( 0.61) H 14 1S( 0.80) H 15 1S( 0.76) 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 47.60241 0.39759 6 15 0 3 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99659 ( 99.972% of 12) Valence Lewis 35.60582 ( 98.905% of 36) ================== ============================ Total Lewis 47.60241 ( 99.172% of 48) ----------------------------------------------------- Valence non-Lewis 0.32255 ( 0.672% of 48) Rydberg non-Lewis 0.07504 ( 0.156% of 48) ================== ============================ Total non-Lewis 0.39759 ( 0.828% of 48) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98819) BD ( 1) C 1 - N 2 ( 40.21%) 0.6341* C 1 s( 23.58%)p 3.23( 76.29%)d 0.01( 0.12%) 0.0001 0.4850 -0.0245 0.0003 -0.3842 -0.0322 0.3127 0.0303 -0.7180 -0.0089 -0.0100 0.0229 -0.0159 0.0021 0.0191 ( 59.79%) 0.7732* N 2 s( 29.34%)p 2.41( 70.60%)d 0.00( 0.06%) 0.0000 0.5416 -0.0026 0.0009 0.3650 -0.0092 -0.2705 0.0059 0.7064 0.0235 -0.0096 0.0215 -0.0010 0.0058 0.0053 2. (1.98964) BD ( 1) C 1 - C 6 ( 50.80%) 0.7128* C 1 s( 27.18%)p 2.68( 72.77%)d 0.00( 0.05%) 0.0001 0.5213 -0.0050 0.0013 -0.0031 -0.0009 -0.8527 -0.0037 -0.0181 0.0156 0.0008 -0.0010 0.0037 -0.0193 -0.0105 ( 49.20%) 0.7014* C 6 s( 28.94%)p 2.45( 71.01%)d 0.00( 0.05%) 0.0003 0.5379 -0.0024 0.0022 0.0145 0.0054 0.8422 0.0080 0.0013 0.0229 0.0007 0.0019 -0.0019 -0.0194 -0.0116 3. (1.98759) BD ( 1) C 1 - H 14 ( 60.94%) 0.7806* C 1 s( 24.65%)p 3.05( 75.27%)d 0.00( 0.07%) -0.0000 0.4963 0.0158 -0.0006 0.8133 -0.0131 0.2998 0.0065 0.0303 0.0164 0.0131 0.0020 0.0020 0.0188 -0.0136 ( 39.06%) 0.6250* H 14 s(100.00%) 1.0000 0.0090 4. (1.97881) BD ( 1) C 1 - H 15 ( 61.80%) 0.7861* C 1 s( 24.61%)p 3.06( 75.32%)d 0.00( 0.07%) -0.0001 0.4960 0.0033 -0.0009 -0.4346 0.0150 0.2897 0.0032 0.6928 -0.0129 -0.0069 -0.0198 0.0113 0.0032 0.0114 ( 38.20%) 0.6181* H 15 s(100.00%) 1.0000 0.0023 5. (1.98819) BD ( 1) N 2 - C 3 ( 59.79%) 0.7732* N 2 s( 29.34%)p 2.41( 70.60%)d 0.00( 0.06%) 0.0000 0.5416 -0.0026 0.0009 0.3650 -0.0092 -0.2705 0.0059 -0.7064 -0.0235 -0.0096 -0.0215 0.0010 0.0058 0.0053 ( 40.21%) 0.6341* C 3 s( 23.58%)p 3.23( 76.29%)d 0.01( 0.12%) 0.0001 0.4850 -0.0245 0.0003 -0.3842 -0.0322 0.3127 0.0303 0.7180 0.0089 -0.0100 -0.0229 0.0159 0.0021 0.0191 6. (1.98313) BD ( 1) N 2 - H 13 ( 69.48%) 0.8336* N 2 s( 23.07%)p 3.33( 76.85%)d 0.00( 0.09%) -0.0002 0.4803 -0.0026 -0.0006 -0.0651 -0.0263 0.8737 0.0113 0.0000 -0.0000 0.0131 0.0000 0.0000 -0.0248 -0.0103 ( 30.52%) 0.5524* H 13 s(100.00%) 1.0000 -0.0045 7. (1.98964) BD ( 1) C 3 - C 4 ( 50.80%) 0.7128* C 3 s( 27.18%)p 2.68( 72.77%)d 0.00( 0.05%) 0.0001 0.5213 -0.0050 0.0013 -0.0031 -0.0009 -0.8527 -0.0037 0.0181 -0.0156 0.0008 0.0010 -0.0037 -0.0193 -0.0105 ( 49.20%) 0.7014* C 4 s( 28.94%)p 2.45( 71.01%)d 0.00( 0.05%) 0.0003 0.5379 -0.0024 0.0022 0.0145 0.0054 0.8422 0.0080 -0.0013 -0.0229 0.0007 -0.0019 0.0019 -0.0194 -0.0116 8. (1.98759) BD ( 1) C 3 - H 11 ( 60.94%) 0.7806* C 3 s( 24.65%)p 3.05( 75.27%)d 0.00( 0.07%) -0.0000 0.4963 0.0158 -0.0006 0.8133 -0.0131 0.2998 0.0065 -0.0303 -0.0164 0.0131 -0.0020 -0.0020 0.0188 -0.0136 ( 39.06%) 0.6250* H 11 s(100.00%) 1.0000 0.0090 9. (1.97881) BD ( 1) C 3 - H 12 ( 61.80%) 0.7861* C 3 s( 24.61%)p 3.06( 75.32%)d 0.00( 0.07%) -0.0001 0.4960 0.0033 -0.0009 -0.4346 0.0150 0.2897 0.0032 -0.6928 0.0129 -0.0069 0.0198 -0.0113 0.0032 0.0114 ( 38.20%) 0.6181* H 12 s(100.00%) 1.0000 0.0023 10. (1.99036) BD ( 1) C 4 - O 5 ( 32.84%) 0.5731* C 4 s( 20.41%)p 3.89( 79.34%)d 0.01( 0.25%) 0.0000 0.4508 -0.0291 -0.0016 0.3815 0.0383 -0.2924 -0.0410 0.7477 0.0134 -0.0127 0.0316 -0.0225 0.0033 0.0287 ( 67.16%) 0.8195* O 5 s( 27.60%)p 2.62( 72.32%)d 0.00( 0.08%) -0.0001 0.5254 -0.0068 -0.0009 -0.3802 0.0068 0.2810 -0.0076 -0.7066 -0.0155 -0.0176 0.0170 -0.0135 0.0043 0.0020 11. (1.98278) BD ( 1) C 4 - H 9 ( 61.49%) 0.7842* C 4 s( 25.36%)p 2.94( 74.56%)d 0.00( 0.08%) -0.0002 0.5036 -0.0014 -0.0008 0.4474 -0.0113 -0.3295 -0.0095 -0.6604 0.0229 -0.0081 -0.0202 0.0138 0.0035 0.0090 ( 38.51%) 0.6206* H 9 s(100.00%) 1.0000 0.0021 12. (1.98802) BD ( 1) C 4 - H 10 ( 60.85%) 0.7801* C 4 s( 25.29%)p 2.95( 74.64%)d 0.00( 0.08%) 0.0000 -0.5026 -0.0177 0.0004 0.8070 -0.0142 0.3072 0.0131 0.0111 0.0160 -0.0143 0.0002 -0.0022 -0.0188 0.0143 ( 39.15%) 0.6257* H 10 s(100.00%) -1.0000 -0.0078 13. (1.99036) BD ( 1) O 5 - C 6 ( 67.16%) 0.8195* O 5 s( 27.60%)p 2.62( 72.32%)d 0.00( 0.08%) -0.0001 0.5254 -0.0068 -0.0009 -0.3802 0.0068 0.2810 -0.0076 0.7066 0.0155 -0.0176 -0.0170 0.0135 0.0043 0.0020 ( 32.84%) 0.5731* C 6 s( 20.41%)p 3.89( 79.34%)d 0.01( 0.25%) 0.0000 0.4508 -0.0291 -0.0016 0.3815 0.0383 -0.2924 -0.0410 -0.7477 -0.0134 -0.0127 -0.0316 0.0225 0.0033 0.0287 14. (1.98278) BD ( 1) C 6 - H 7 ( 61.49%) 0.7842* C 6 s( 25.36%)p 2.94( 74.56%)d 0.00( 0.08%) -0.0002 0.5036 -0.0014 -0.0008 0.4474 -0.0113 -0.3295 -0.0095 0.6604 -0.0229 -0.0081 0.0202 -0.0138 0.0035 0.0090 ( 38.51%) 0.6206* H 7 s(100.00%) 1.0000 0.0021 15. (1.98802) BD ( 1) C 6 - H 8 ( 60.85%) 0.7801* C 6 s( 25.29%)p 2.95( 74.64%)d 0.00( 0.08%) 0.0000 -0.5026 -0.0177 0.0004 0.8070 -0.0142 0.3072 0.0131 -0.0111 -0.0160 -0.0143 -0.0002 0.0022 -0.0188 0.0143 ( 39.15%) 0.6257* H 8 s(100.00%) -1.0000 -0.0078 16. (1.99934) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 17. (1.99955) CR ( 1) N 2 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 18. (1.99934) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 19. (1.99927) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0003 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 20. (1.99981) CR ( 1) O 5 s(100.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 21. (1.99927) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0003 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 22. (1.92401) LP ( 1) N 2 s( 18.19%)p 4.49( 81.75%)d 0.00( 0.06%) 0.0002 0.4264 0.0045 -0.0009 -0.8533 0.0236 -0.2976 0.0155 -0.0000 0.0000 -0.0132 -0.0000 -0.0000 -0.0179 0.0120 23. (1.96766) LP ( 1) O 5 s( 44.77%)p 1.23( 55.17%)d 0.00( 0.06%) -0.0001 0.6691 0.0061 0.0010 0.6000 -0.0024 -0.4378 0.0020 0.0000 0.0000 0.0177 -0.0000 0.0000 -0.0048 0.0160 24. (1.92024) LP ( 2) O 5 s( 0.01%)p 1.00( 99.91%)d 0.00( 0.08%) 0.0000 -0.0030 0.0070 0.0004 0.5913 -0.0026 0.8059 -0.0064 -0.0000 -0.0000 -0.0075 0.0000 -0.0000 -0.0272 -0.0005 25. (0.00381) RY*( 1) C 1 s( 6.13%)p13.59( 83.35%)d 1.72( 10.52%) 0.0000 -0.0158 0.2468 0.0125 -0.0277 -0.6855 -0.0015 0.2088 0.0271 0.5643 0.0565 0.1710 -0.0334 0.1193 -0.2396 26. (0.00168) RY*( 2) C 1 s( 8.05%)p 8.38( 67.43%)d 3.05( 24.52%) -0.0000 0.0081 0.2743 -0.0721 -0.0189 0.6398 0.0067 -0.0606 -0.0213 0.5103 -0.1563 0.3012 0.1486 0.3164 -0.0887 27. (0.00137) RY*( 3) C 1 s( 11.24%)p 2.95( 33.13%)d 4.95( 55.62%) -0.0000 0.0040 0.3353 0.0009 -0.0101 -0.2098 -0.0152 -0.2528 -0.0075 -0.4723 0.1988 0.2900 0.4793 0.4498 0.0242 28. (0.00071) RY*( 4) C 1 s( 3.94%)p14.31( 56.37%)d10.08( 39.69%) -0.0000 0.0094 0.1616 0.1149 -0.0108 -0.0700 0.0164 -0.6480 -0.0258 0.3713 0.2526 -0.3898 0.1639 -0.1816 0.3483 29. (0.00044) RY*( 5) C 1 s( 25.17%)p 1.59( 40.12%)d 1.38( 34.71%) -0.0000 -0.0047 0.5015 -0.0108 -0.0037 0.1772 -0.0097 0.6063 -0.0143 -0.0436 0.4159 -0.3012 0.0691 -0.0745 0.2703 30. (0.00023) RY*( 6) C 1 s( 42.91%)p 0.11( 4.87%)d 1.22( 52.23%) -0.0000 0.0052 0.6166 0.2211 0.0041 -0.0513 0.0048 -0.0954 -0.0114 -0.1917 -0.6289 -0.0588 -0.0828 -0.3301 -0.0864 31. (0.00017) RY*( 7) C 1 s( 0.81%)p 2.98( 2.42%)d99.99( 96.77%) 0.0000 -0.0068 -0.0257 0.0861 0.0204 -0.1275 -0.0207 0.0691 0.0272 0.0396 -0.2208 0.3240 -0.3044 0.2090 0.8232 32. (0.00015) RY*( 8) C 1 s( 6.99%)p 1.42( 9.91%)d11.89( 83.10%) -0.0000 0.0096 0.2628 -0.0274 -0.0133 0.1050 0.0052 -0.2699 0.0068 -0.1224 0.4658 0.3441 -0.6708 -0.1310 -0.1690 33. (0.00001) RY*( 9) C 1 s( 0.66%)p 1.57( 1.04%)d99.99( 98.30%) 34. (0.00000) RY*(10) C 1 s( 94.07%)p 0.02( 1.71%)d 0.04( 4.22%) 35. (0.00494) RY*( 1) N 2 s( 8.38%)p10.49( 87.91%)d 0.44( 3.71%) 0.0000 0.0020 0.2891 0.0143 0.0214 0.7300 0.0199 0.5876 -0.0000 -0.0000 0.0462 -0.0000 0.0000 0.1845 -0.0309 36. (0.00151) RY*( 2) N 2 s( 0.16%)p99.99( 76.52%)d99.99( 23.32%) 0.0000 0.0197 0.0085 0.0331 0.0070 0.5524 0.0089 -0.6782 0.0000 -0.0000 -0.1197 0.0000 0.0000 -0.0907 -0.4590 37. (0.00067) RY*( 3) N 2 s( 0.00%)p 1.00( 83.05%)d 0.20( 16.95%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0182 0.9111 -0.0000 -0.4016 -0.0906 0.0000 0.0000 38. (0.00054) RY*( 4) N 2 s( 79.24%)p 0.11( 8.74%)d 0.15( 12.02%) -0.0000 -0.0042 0.8898 -0.0270 -0.0001 -0.2948 -0.0071 -0.0199 -0.0000 -0.0000 -0.2208 -0.0000 -0.0000 -0.1440 -0.2251 39. (0.00021) RY*( 5) N 2 s( 0.00%)p 1.00( 2.70%)d36.07( 97.30%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0087 0.1640 -0.0000 0.1527 0.9745 -0.0000 -0.0000 40. (0.00007) RY*( 6) N 2 s( 0.00%)p 1.00( 14.34%)d 5.97( 85.66%) 41. (0.00006) RY*( 7) N 2 s( 10.68%)p 1.25( 13.36%)d 7.11( 75.96%) 42. (0.00001) RY*( 8) N 2 s( 98.75%)p 0.00( 0.39%)d 0.01( 0.86%) 43. (0.00001) RY*( 9) N 2 s( 0.47%)p 1.87( 0.88%)d99.99( 98.65%) 44. (0.00001) RY*(10) N 2 s( 2.39%)p 5.14( 12.31%)d35.65( 85.30%) 45. (0.00381) RY*( 1) C 3 s( 6.13%)p13.59( 83.35%)d 1.72( 10.52%) 0.0000 -0.0158 0.2468 0.0125 -0.0277 -0.6855 -0.0015 0.2088 -0.0271 -0.5643 0.0565 -0.1710 0.0334 0.1193 -0.2396 46. (0.00168) RY*( 2) C 3 s( 8.05%)p 8.38( 67.43%)d 3.05( 24.52%) -0.0000 0.0081 0.2743 -0.0721 -0.0189 0.6398 0.0067 -0.0606 0.0213 -0.5103 -0.1563 -0.3012 -0.1486 0.3164 -0.0887 47. (0.00137) RY*( 3) C 3 s( 11.24%)p 2.95( 33.13%)d 4.95( 55.62%) -0.0000 0.0040 0.3353 0.0009 -0.0101 -0.2098 -0.0152 -0.2528 0.0075 0.4723 0.1988 -0.2900 -0.4793 0.4498 0.0242 48. (0.00071) RY*( 4) C 3 s( 3.94%)p14.31( 56.37%)d10.08( 39.69%) -0.0000 0.0094 0.1616 0.1149 -0.0108 -0.0700 0.0164 -0.6480 0.0258 -0.3713 0.2526 0.3898 -0.1639 -0.1816 0.3483 49. (0.00044) RY*( 5) C 3 s( 25.17%)p 1.59( 40.12%)d 1.38( 34.71%) -0.0000 -0.0047 0.5015 -0.0108 -0.0037 0.1772 -0.0097 0.6063 0.0143 0.0436 0.4159 0.3012 -0.0691 -0.0745 0.2703 50. (0.00023) RY*( 6) C 3 s( 42.91%)p 0.11( 4.87%)d 1.22( 52.23%) -0.0000 0.0052 0.6166 0.2211 0.0041 -0.0513 0.0048 -0.0954 0.0114 0.1917 -0.6289 0.0588 0.0828 -0.3301 -0.0864 51. (0.00017) RY*( 7) C 3 s( 0.81%)p 2.98( 2.42%)d99.99( 96.77%) 0.0000 -0.0068 -0.0257 0.0861 0.0204 -0.1275 -0.0207 0.0691 -0.0272 -0.0396 -0.2208 -0.3240 0.3044 0.2090 0.8232 52. (0.00015) RY*( 8) C 3 s( 6.99%)p 1.42( 9.91%)d11.89( 83.10%) -0.0000 0.0096 0.2628 -0.0274 -0.0133 0.1050 0.0052 -0.2699 -0.0068 0.1224 0.4658 -0.3441 0.6708 -0.1310 -0.1690 53. (0.00001) RY*( 9) C 3 s( 0.66%)p 1.57( 1.04%)d99.99( 98.30%) 54. (0.00000) RY*(10) C 3 s( 94.07%)p 0.02( 1.71%)d 0.04( 4.22%) 55. (0.00386) RY*( 1) C 4 s( 0.50%)p99.99( 93.38%)d12.20( 6.12%) 0.0000 -0.0316 0.0330 0.0541 0.0018 0.7706 0.0231 -0.5810 -0.0425 -0.0086 0.1749 0.1031 0.0783 0.1171 0.0090 56. (0.00348) RY*( 2) C 4 s( 7.29%)p 9.95( 72.54%)d 2.77( 20.17%) 0.0000 0.0017 0.2678 -0.0343 0.0367 0.1961 -0.0299 0.2326 -0.0069 -0.7941 -0.0687 0.1156 -0.2916 -0.0306 -0.3124 57. (0.00188) RY*( 3) C 4 s( 17.10%)p 0.51( 8.80%)d 4.33( 74.10%) -0.0000 0.0052 0.4120 -0.0357 0.0238 -0.2782 0.0087 -0.0799 0.0175 -0.0569 0.0730 0.4039 0.5174 0.5359 -0.1328 58. (0.00090) RY*( 4) C 4 s( 2.87%)p24.13( 69.21%)d 9.73( 27.92%) 0.0000 0.0122 0.1621 0.0474 0.0168 0.4222 -0.0147 0.6746 0.0245 0.2403 0.3505 -0.1736 0.3219 -0.0411 -0.1446 59. (0.00071) RY*( 5) C 4 s( 6.44%)p 3.01( 19.35%)d11.53( 74.21%) -0.0000 0.0011 0.2516 0.0325 0.0112 -0.1712 -0.0044 -0.1406 0.0212 -0.3793 0.4413 -0.4625 0.1721 -0.0852 0.5446 60. (0.00027) RY*( 6) C 4 s( 61.53%)p 0.17( 10.21%)d 0.46( 28.25%) -0.0000 0.0021 0.7746 0.1235 -0.0005 0.0195 0.0011 -0.1350 0.0139 0.2887 -0.3588 -0.0946 -0.0822 -0.3713 -0.0152 61. (0.00017) RY*( 7) C 4 s( 2.35%)p 5.38( 12.64%)d36.14( 85.00%) 0.0000 -0.0007 0.0558 0.1429 -0.0188 0.1744 0.0097 0.3072 -0.0335 0.0069 -0.1288 0.5298 -0.1646 0.0617 0.7224 62. (0.00010) RY*( 8) C 4 s( 14.32%)p 0.61( 8.76%)d 5.37( 76.91%) 63. (0.00001) RY*( 9) C 4 s( 1.84%)p 1.86( 3.42%)d51.50( 94.74%) 64. (0.00001) RY*(10) C 4 s( 85.76%)p 0.02( 2.12%)d 0.14( 12.11%) 65. (0.00299) RY*( 1) O 5 s( 3.93%)p23.48( 92.25%)d 0.97( 3.82%) -0.0000 0.0005 0.1969 -0.0227 -0.0025 -0.6674 -0.0010 -0.6907 -0.0000 -0.0000 0.0562 0.0000 -0.0000 0.1797 -0.0526 66. (0.00215) RY*( 2) O 5 s( 19.84%)p 3.43( 68.13%)d 0.61( 12.03%) 0.0000 0.0122 0.4413 -0.0587 -0.0079 -0.5187 0.0038 0.6420 -0.0000 -0.0000 -0.0930 0.0000 -0.0000 -0.0187 -0.3337 67. (0.00064) RY*( 3) O 5 s( 74.40%)p 0.32( 23.45%)d 0.03( 2.14%) -0.0000 -0.0027 0.8598 0.0690 -0.0071 0.4359 -0.0059 -0.2109 0.0000 0.0000 -0.1043 -0.0000 0.0000 -0.0706 0.0747 68. (0.00035) RY*( 4) O 5 s( 0.00%)p 1.00( 72.89%)d 0.37( 27.11%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0046 0.8537 -0.0000 0.5110 -0.1001 0.0000 0.0000 69. (0.00014) RY*( 5) O 5 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0106 -0.0514 -0.0000 0.2739 0.9603 0.0000 0.0000 70. (0.00006) RY*( 6) O 5 s( 0.00%)p 1.00( 26.93%)d 2.71( 73.07%) 71. (0.00001) RY*( 7) O 5 s( 99.21%)p 0.01( 0.74%)d 0.00( 0.05%) 72. (0.00001) RY*( 8) O 5 s( 1.54%)p 0.60( 0.92%)d63.37( 97.54%) 73. (0.00001) RY*( 9) O 5 s( 0.11%)p32.74( 3.71%)d99.99( 96.18%) 74. (0.00001) RY*(10) O 5 s( 0.98%)p11.18( 10.99%)d89.52( 88.02%) 75. (0.00386) RY*( 1) C 6 s( 0.50%)p99.99( 93.38%)d12.20( 6.12%) -0.0000 -0.0316 0.0330 0.0541 0.0018 0.7706 0.0231 -0.5810 0.0425 0.0086 0.1749 -0.1031 -0.0783 0.1171 0.0090 76. (0.00348) RY*( 2) C 6 s( 7.29%)p 9.95( 72.54%)d 2.77( 20.17%) 0.0000 0.0017 0.2678 -0.0343 0.0367 0.1961 -0.0299 0.2326 0.0069 0.7941 -0.0687 -0.1156 0.2916 -0.0306 -0.3124 77. (0.00188) RY*( 3) C 6 s( 17.10%)p 0.51( 8.80%)d 4.33( 74.10%) -0.0000 0.0052 0.4120 -0.0357 0.0238 -0.2782 0.0087 -0.0799 -0.0175 0.0569 0.0730 -0.4039 -0.5174 0.5359 -0.1328 78. (0.00090) RY*( 4) C 6 s( 2.87%)p24.13( 69.21%)d 9.73( 27.92%) 0.0000 0.0122 0.1621 0.0474 0.0168 0.4222 -0.0147 0.6746 -0.0245 -0.2403 0.3505 0.1736 -0.3219 -0.0411 -0.1446 79. (0.00071) RY*( 5) C 6 s( 6.44%)p 3.01( 19.35%)d11.53( 74.21%) -0.0000 0.0011 0.2516 0.0325 0.0112 -0.1712 -0.0044 -0.1406 -0.0212 0.3793 0.4413 0.4625 -0.1721 -0.0852 0.5446 80. (0.00027) RY*( 6) C 6 s( 61.53%)p 0.17( 10.21%)d 0.46( 28.25%) -0.0000 0.0021 0.7746 0.1235 -0.0005 0.0195 0.0011 -0.1350 -0.0139 -0.2887 -0.3588 0.0946 0.0822 -0.3713 -0.0152 81. (0.00017) RY*( 7) C 6 s( 2.35%)p 5.38( 12.64%)d36.14( 85.00%) -0.0000 -0.0007 0.0558 0.1429 -0.0188 0.1744 0.0097 0.3072 0.0335 -0.0069 -0.1288 -0.5298 0.1646 0.0617 0.7224 82. (0.00010) RY*( 8) C 6 s( 14.32%)p 0.61( 8.76%)d 5.37( 76.91%) 83. (0.00001) RY*( 9) C 6 s( 1.84%)p 1.86( 3.42%)d51.50( 94.74%) 84. (0.00001) RY*(10) C 6 s( 85.76%)p 0.02( 2.12%)d 0.14( 12.11%) 85. (0.00103) RY*( 1) H 7 s(100.00%) -0.0021 1.0000 86. (0.00325) RY*( 1) H 8 s(100.00%) -0.0078 1.0000 87. (0.00103) RY*( 1) H 9 s(100.00%) -0.0021 1.0000 88. (0.00325) RY*( 1) H 10 s(100.00%) -0.0078 1.0000 89. (0.00377) RY*( 1) H 11 s(100.00%) -0.0090 1.0000 90. (0.00136) RY*( 1) H 12 s(100.00%) -0.0023 1.0000 91. (0.00193) RY*( 1) H 13 s(100.00%) 0.0045 1.0000 92. (0.00377) RY*( 1) H 14 s(100.00%) -0.0090 1.0000 93. (0.00136) RY*( 1) H 15 s(100.00%) -0.0023 1.0000 94. (0.01655) BD*( 1) C 1 - N 2 ( 59.79%) 0.7732* C 1 s( 23.58%)p 3.23( 76.29%)d 0.01( 0.12%) 0.0001 0.4850 -0.0245 0.0003 -0.3842 -0.0322 0.3127 0.0303 -0.7180 -0.0089 -0.0100 0.0229 -0.0159 0.0021 0.0191 ( 40.21%) -0.6341* N 2 s( 29.34%)p 2.41( 70.60%)d 0.00( 0.06%) 0.0000 0.5416 -0.0026 0.0009 0.3650 -0.0092 -0.2705 0.0059 0.7064 0.0235 -0.0096 0.0215 -0.0010 0.0058 0.0053 95. (0.02828) BD*( 1) C 1 - C 6 ( 49.20%) 0.7014* C 1 s( 27.18%)p 2.68( 72.77%)d 0.00( 0.05%) -0.0001 -0.5213 0.0050 -0.0013 0.0031 0.0009 0.8527 0.0037 0.0181 -0.0156 -0.0008 0.0010 -0.0037 0.0193 0.0105 ( 50.80%) -0.7128* C 6 s( 28.94%)p 2.45( 71.01%)d 0.00( 0.05%) -0.0003 -0.5379 0.0024 -0.0022 -0.0145 -0.0054 -0.8422 -0.0080 -0.0013 -0.0229 -0.0007 -0.0019 0.0019 0.0194 0.0116 96. (0.03393) BD*( 1) C 1 - H 14 ( 39.06%) 0.6250* C 1 s( 24.65%)p 3.05( 75.27%)d 0.00( 0.07%) 0.0000 -0.4963 -0.0158 0.0006 -0.8133 0.0131 -0.2998 -0.0065 -0.0303 -0.0164 -0.0131 -0.0020 -0.0020 -0.0188 0.0136 ( 60.94%) -0.7806* H 14 s(100.00%) -1.0000 -0.0090 97. (0.01280) BD*( 1) C 1 - H 15 ( 38.20%) 0.6181* C 1 s( 24.61%)p 3.06( 75.32%)d 0.00( 0.07%) 0.0001 -0.4960 -0.0033 0.0009 0.4346 -0.0150 -0.2897 -0.0032 -0.6928 0.0129 0.0069 0.0198 -0.0113 -0.0032 -0.0114 ( 61.80%) -0.7861* H 15 s(100.00%) -1.0000 -0.0023 98. (0.01655) BD*( 1) N 2 - C 3 ( 40.21%) 0.6341* N 2 s( 29.34%)p 2.41( 70.60%)d 0.00( 0.06%) -0.0000 -0.5416 0.0026 -0.0009 -0.3650 0.0092 0.2705 -0.0059 0.7064 0.0235 0.0096 0.0215 -0.0010 -0.0058 -0.0053 ( 59.79%) -0.7732* C 3 s( 23.58%)p 3.23( 76.29%)d 0.01( 0.12%) -0.0001 -0.4850 0.0245 -0.0003 0.3842 0.0322 -0.3127 -0.0303 -0.7180 -0.0089 0.0100 0.0229 -0.0159 -0.0021 -0.0191 99. (0.01180) BD*( 1) N 2 - H 13 ( 30.52%) 0.5524* N 2 s( 23.07%)p 3.33( 76.85%)d 0.00( 0.09%) 0.0002 -0.4803 0.0026 0.0006 0.0651 0.0263 -0.8737 -0.0113 -0.0000 0.0000 -0.0131 -0.0000 -0.0000 0.0248 0.0103 ( 69.48%) -0.8336* H 13 s(100.00%) -1.0000 0.0045 100. (0.02828) BD*( 1) C 3 - C 4 ( 49.20%) 0.7014* C 3 s( 27.18%)p 2.68( 72.77%)d 0.00( 0.05%) -0.0001 -0.5213 0.0050 -0.0013 0.0031 0.0009 0.8527 0.0037 -0.0181 0.0156 -0.0008 -0.0010 0.0037 0.0193 0.0105 ( 50.80%) -0.7128* C 4 s( 28.94%)p 2.45( 71.01%)d 0.00( 0.05%) -0.0003 -0.5379 0.0024 -0.0022 -0.0145 -0.0054 -0.8422 -0.0080 0.0013 0.0229 -0.0007 0.0019 -0.0019 0.0194 0.0116 101. (0.03393) BD*( 1) C 3 - H 11 ( 39.06%) 0.6250* C 3 s( 24.65%)p 3.05( 75.27%)d 0.00( 0.07%) 0.0000 -0.4963 -0.0158 0.0006 -0.8133 0.0131 -0.2998 -0.0065 0.0303 0.0164 -0.0131 0.0020 0.0020 -0.0188 0.0136 ( 60.94%) -0.7806* H 11 s(100.00%) -1.0000 -0.0090 102. (0.01280) BD*( 1) C 3 - H 12 ( 38.20%) 0.6181* C 3 s( 24.61%)p 3.06( 75.32%)d 0.00( 0.07%) 0.0001 -0.4960 -0.0033 0.0009 0.4346 -0.0150 -0.2897 -0.0032 0.6928 -0.0129 0.0069 -0.0198 0.0113 -0.0032 -0.0114 ( 61.80%) -0.7861* H 12 s(100.00%) -1.0000 -0.0023 103. (0.02010) BD*( 1) C 4 - O 5 ( 67.16%) 0.8195* C 4 s( 20.41%)p 3.89( 79.34%)d 0.01( 0.25%) 0.0000 0.4508 -0.0291 -0.0016 0.3815 0.0383 -0.2924 -0.0410 0.7477 0.0134 -0.0127 0.0316 -0.0225 0.0033 0.0287 ( 32.84%) -0.5731* O 5 s( 27.60%)p 2.62( 72.32%)d 0.00( 0.08%) -0.0001 0.5254 -0.0068 -0.0009 -0.3802 0.0068 0.2810 -0.0076 -0.7066 -0.0155 -0.0176 0.0170 -0.0135 0.0043 0.0020 104. (0.01347) BD*( 1) C 4 - H 9 ( 38.51%) 0.6206* C 4 s( 25.36%)p 2.94( 74.56%)d 0.00( 0.08%) 0.0002 -0.5036 0.0014 0.0008 -0.4474 0.0113 0.3295 0.0095 0.6604 -0.0229 0.0081 0.0202 -0.0138 -0.0035 -0.0090 ( 61.49%) -0.7842* H 9 s(100.00%) -1.0000 -0.0021 105. (0.03023) BD*( 1) C 4 - H 10 ( 39.15%) 0.6257* C 4 s( 25.29%)p 2.95( 74.64%)d 0.00( 0.08%) -0.0000 0.5026 0.0177 -0.0004 -0.8070 0.0142 -0.3072 -0.0131 -0.0111 -0.0160 0.0143 -0.0002 0.0022 0.0188 -0.0143 ( 60.85%) -0.7801* H 10 s(100.00%) 1.0000 0.0078 106. (0.02010) BD*( 1) O 5 - C 6 ( 32.84%) 0.5731* O 5 s( 27.60%)p 2.62( 72.32%)d 0.00( 0.08%) 0.0001 -0.5254 0.0068 0.0009 0.3802 -0.0068 -0.2810 0.0076 -0.7066 -0.0155 0.0176 0.0170 -0.0135 -0.0043 -0.0020 ( 67.16%) -0.8195* C 6 s( 20.41%)p 3.89( 79.34%)d 0.01( 0.25%) -0.0000 -0.4508 0.0291 0.0016 -0.3815 -0.0383 0.2924 0.0410 0.7477 0.0134 0.0127 0.0316 -0.0225 -0.0033 -0.0287 107. (0.01347) BD*( 1) C 6 - H 7 ( 38.51%) 0.6206* C 6 s( 25.36%)p 2.94( 74.56%)d 0.00( 0.08%) 0.0002 -0.5036 0.0014 0.0008 -0.4474 0.0113 0.3295 0.0095 -0.6604 0.0229 0.0081 -0.0202 0.0138 -0.0035 -0.0090 ( 61.49%) -0.7842* H 7 s(100.00%) -1.0000 -0.0021 108. (0.03023) BD*( 1) C 6 - H 8 ( 39.15%) 0.6257* C 6 s( 25.29%)p 2.95( 74.64%)d 0.00( 0.08%) -0.0000 0.5026 0.0177 -0.0004 -0.8070 0.0142 -0.3072 -0.0131 0.0111 0.0160 0.0143 0.0002 -0.0022 0.0188 -0.0143 ( 60.85%) -0.7801* H 8 s(100.00%) 1.0000 0.0078 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 ======================================================================================== 1. BD ( 1) C 1 - N 2 145.4 144.3 143.4 140.5 2.9 31.3 323.4 3.4 2. BD ( 1) C 1 - C 6 91.2 270.0 90.2 269.7 1.0 88.4 88.7 1.4 3. BD ( 1) C 1 - H 14 86.0 18.4 86.9 20.9 2.7 -- -- -- 4. BD ( 1) C 1 - H 15 36.2 146.9 37.0 145.1 1.3 -- -- -- 5. BD ( 1) N 2 - C 3 145.4 324.3 148.7 323.4 3.4 36.6 140.5 2.9 6. BD ( 1) N 2 - H 13 90.0 91.3 90.0 95.9 4.6 -- -- -- 7. BD ( 1) C 3 - C 4 88.8 270.0 89.8 269.7 1.0 91.6 88.7 1.4 8. BD ( 1) C 3 - H 11 94.0 18.4 93.1 20.9 2.7 -- -- -- 9. BD ( 1) C 3 - H 12 143.8 146.9 143.0 145.1 1.3 -- -- -- 10. BD ( 1) C 4 - O 5 34.4 322.6 -- -- -- 147.3 143.8 1.9 11. BD ( 1) C 4 - H 9 140.7 323.7 139.1 322.1 1.9 -- -- -- 12. BD ( 1) C 4 - H 10 92.4 199.4 91.8 202.0 2.7 -- -- -- 13. BD ( 1) O 5 - C 6 34.4 142.6 32.7 143.8 1.9 -- -- -- 14. BD ( 1) C 6 - H 7 39.3 323.7 40.9 322.1 1.9 -- -- -- 15. BD ( 1) C 6 - H 8 87.6 199.4 88.2 202.0 2.7 -- -- -- 22. LP ( 1) N 2 -- -- 90.0 198.8 -- -- -- -- 23. LP ( 1) O 5 -- -- 90.0 323.9 -- -- -- -- 24. LP ( 2) O 5 -- -- 90.0 53.6 -- -- -- -- 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 - N 2 / 45. RY*( 1) C 3 1.56 1.84 0.048 1. BD ( 1) C 1 - N 2 / 76. RY*( 2) C 6 0.53 1.82 0.028 1. BD ( 1) C 1 - N 2 /102. BD*( 1) C 3 - H 12 1.60 1.15 0.038 1. BD ( 1) C 1 - N 2 /107. BD*( 1) C 6 - H 7 1.46 1.16 0.037 2. BD ( 1) C 1 - C 6 / 35. RY*( 1) N 2 0.72 1.56 0.030 2. BD ( 1) C 1 - C 6 / 65. RY*( 1) O 5 0.57 1.73 0.028 2. BD ( 1) C 1 - C 6 / 97. BD*( 1) C 1 - H 15 0.66 1.06 0.024 2. BD ( 1) C 1 - C 6 / 99. BD*( 1) N 2 - H 13 2.29 1.07 0.044 2. BD ( 1) C 1 - C 6 /107. BD*( 1) C 6 - H 7 0.55 1.07 0.022 3. BD ( 1) C 1 - H 14 / 35. RY*( 1) N 2 0.62 1.45 0.027 3. BD ( 1) C 1 - H 14 / 75. RY*( 1) C 6 0.76 1.36 0.029 3. BD ( 1) C 1 - H 14 /108. BD*( 1) C 6 - H 8 2.62 0.94 0.045 4. BD ( 1) C 1 - H 15 / 78. RY*( 4) C 6 0.56 1.56 0.027 4. BD ( 1) C 1 - H 15 / 98. BD*( 1) N 2 - C 3 3.40 0.87 0.048 4. BD ( 1) C 1 - H 15 /106. BD*( 1) O 5 - C 6 4.05 0.82 0.051 5. BD ( 1) N 2 - C 3 / 25. RY*( 1) C 1 1.56 1.84 0.048 5. BD ( 1) N 2 - C 3 / 56. RY*( 2) C 4 0.53 1.82 0.028 5. BD ( 1) N 2 - C 3 / 97. BD*( 1) C 1 - H 15 1.60 1.15 0.038 5. BD ( 1) N 2 - C 3 /104. BD*( 1) C 4 - H 9 1.46 1.16 0.037 6. BD ( 1) N 2 - H 13 / 27. RY*( 3) C 1 0.55 2.11 0.031 6. BD ( 1) N 2 - H 13 / 47. RY*( 3) C 3 0.55 2.11 0.031 6. BD ( 1) N 2 - H 13 / 95. BD*( 1) C 1 - C 6 2.81 0.99 0.047 6. BD ( 1) N 2 - H 13 /100. BD*( 1) C 3 - C 4 2.81 0.99 0.047 7. BD ( 1) C 3 - C 4 / 35. RY*( 1) N 2 0.72 1.56 0.030 7. BD ( 1) C 3 - C 4 / 65. RY*( 1) O 5 0.57 1.73 0.028 7. BD ( 1) C 3 - C 4 / 99. BD*( 1) N 2 - H 13 2.29 1.07 0.044 7. BD ( 1) C 3 - C 4 /102. BD*( 1) C 3 - H 12 0.66 1.06 0.024 7. BD ( 1) C 3 - C 4 /104. BD*( 1) C 4 - H 9 0.55 1.07 0.022 8. BD ( 1) C 3 - H 11 / 35. RY*( 1) N 2 0.62 1.45 0.027 8. BD ( 1) C 3 - H 11 / 55. RY*( 1) C 4 0.76 1.36 0.029 8. BD ( 1) C 3 - H 11 /105. BD*( 1) C 4 - H 10 2.62 0.94 0.045 9. BD ( 1) C 3 - H 12 / 58. RY*( 4) C 4 0.56 1.56 0.027 9. BD ( 1) C 3 - H 12 / 94. BD*( 1) C 1 - N 2 3.40 0.87 0.048 9. BD ( 1) C 3 - H 12 /103. BD*( 1) C 4 - O 5 4.05 0.82 0.051 10. BD ( 1) C 4 - O 5 / 75. RY*( 1) C 6 1.64 1.65 0.046 10. BD ( 1) C 4 - O 5 / 79. RY*( 5) C 6 0.56 2.51 0.033 10. BD ( 1) C 4 - O 5 /102. BD*( 1) C 3 - H 12 1.21 1.24 0.035 10. BD ( 1) C 4 - O 5 /107. BD*( 1) C 6 - H 7 1.40 1.25 0.037 11. BD ( 1) C 4 - H 9 / 66. RY*( 2) O 5 0.73 1.65 0.031 11. BD ( 1) C 4 - H 9 / 98. BD*( 1) N 2 - C 3 3.25 0.87 0.047 11. BD ( 1) C 4 - H 9 /106. BD*( 1) O 5 - C 6 3.14 0.82 0.045 12. BD ( 1) C 4 - H 10 / 65. RY*( 1) O 5 0.55 1.63 0.027 12. BD ( 1) C 4 - H 10 /101. BD*( 1) C 3 - H 11 2.66 0.94 0.045 13. BD ( 1) O 5 - C 6 / 55. RY*( 1) C 4 1.64 1.65 0.046 13. BD ( 1) O 5 - C 6 / 59. RY*( 5) C 4 0.56 2.51 0.033 13. BD ( 1) O 5 - C 6 / 97. BD*( 1) C 1 - H 15 1.21 1.24 0.035 13. BD ( 1) O 5 - C 6 /104. BD*( 1) C 4 - H 9 1.40 1.25 0.037 14. BD ( 1) C 6 - H 7 / 66. RY*( 2) O 5 0.73 1.65 0.031 14. BD ( 1) C 6 - H 7 / 94. BD*( 1) C 1 - N 2 3.25 0.87 0.047 14. BD ( 1) C 6 - H 7 /103. BD*( 1) C 4 - O 5 3.14 0.82 0.045 15. BD ( 1) C 6 - H 8 / 65. RY*( 1) O 5 0.55 1.63 0.027 15. BD ( 1) C 6 - H 8 / 96. BD*( 1) C 1 - H 14 2.66 0.94 0.045 16. CR ( 1) C 1 / 98. BD*( 1) N 2 - C 3 0.51 10.44 0.065 17. CR ( 1) N 2 / 26. RY*( 2) C 1 1.10 15.18 0.116 17. CR ( 1) N 2 / 28. RY*( 4) C 1 0.55 15.38 0.082 17. CR ( 1) N 2 / 46. RY*( 2) C 3 1.10 15.18 0.116 17. CR ( 1) N 2 / 48. RY*( 4) C 3 0.55 15.38 0.082 18. CR ( 1) C 3 / 94. BD*( 1) C 1 - N 2 0.51 10.44 0.065 19. CR ( 1) C 4 / 49. RY*( 5) C 3 0.86 11.39 0.088 19. CR ( 1) C 4 /103. BD*( 1) C 4 - O 5 0.92 10.42 0.088 19. CR ( 1) C 4 /106. BD*( 1) O 5 - C 6 0.82 10.42 0.083 20. CR ( 1) O 5 / 55. RY*( 1) C 4 0.67 19.80 0.103 20. CR ( 1) O 5 / 56. RY*( 2) C 4 0.74 20.06 0.109 20. CR ( 1) O 5 / 75. RY*( 1) C 6 0.67 19.80 0.103 20. CR ( 1) O 5 / 76. RY*( 2) C 6 0.74 20.06 0.109 21. CR ( 1) C 6 / 29. RY*( 5) C 1 0.86 11.39 0.088 21. CR ( 1) C 6 /103. BD*( 1) C 4 - O 5 0.82 10.42 0.083 21. CR ( 1) C 6 /106. BD*( 1) O 5 - C 6 0.92 10.42 0.088 22. LP ( 1) N 2 / 26. RY*( 2) C 1 1.15 1.31 0.035 22. LP ( 1) N 2 / 46. RY*( 2) C 3 1.15 1.31 0.035 22. LP ( 1) N 2 / 95. BD*( 1) C 1 - C 6 0.95 0.67 0.023 22. LP ( 1) N 2 / 96. BD*( 1) C 1 - H 14 7.80 0.72 0.068 22. LP ( 1) N 2 / 97. BD*( 1) C 1 - H 15 0.94 0.74 0.024 22. LP ( 1) N 2 /100. BD*( 1) C 3 - C 4 0.95 0.67 0.023 22. LP ( 1) N 2 /101. BD*( 1) C 3 - H 11 7.80 0.72 0.068 22. LP ( 1) N 2 /102. BD*( 1) C 3 - H 12 0.94 0.74 0.024 23. LP ( 1) O 5 / 55. RY*( 1) C 4 0.77 1.42 0.030 23. LP ( 1) O 5 / 56. RY*( 2) C 4 1.67 1.68 0.048 23. LP ( 1) O 5 / 75. RY*( 1) C 6 0.77 1.42 0.030 23. LP ( 1) O 5 / 76. RY*( 2) C 6 1.67 1.68 0.048 23. LP ( 1) O 5 / 95. BD*( 1) C 1 - C 6 1.37 0.94 0.032 23. LP ( 1) O 5 /100. BD*( 1) C 3 - C 4 1.37 0.94 0.032 23. LP ( 1) O 5 /104. BD*( 1) C 4 - H 9 1.48 1.02 0.035 23. LP ( 1) O 5 /105. BD*( 1) C 4 - H 10 1.13 1.00 0.030 23. LP ( 1) O 5 /107. BD*( 1) C 6 - H 7 1.48 1.02 0.035 23. LP ( 1) O 5 /108. BD*( 1) C 6 - H 8 1.13 1.00 0.030 24. LP ( 2) O 5 / 57. RY*( 3) C 4 1.13 2.08 0.044 24. LP ( 2) O 5 / 77. RY*( 3) C 6 1.13 2.08 0.044 24. LP ( 2) O 5 / 95. BD*( 1) C 1 - C 6 5.79 0.66 0.056 24. LP ( 2) O 5 / 97. BD*( 1) C 1 - H 15 0.56 0.73 0.018 24. LP ( 2) O 5 /100. BD*( 1) C 3 - C 4 5.79 0.66 0.056 24. LP ( 2) O 5 /102. BD*( 1) C 3 - H 12 0.56 0.73 0.018 24. LP ( 2) O 5 /105. BD*( 1) C 4 - H 10 5.99 0.72 0.059 24. LP ( 2) O 5 /108. BD*( 1) C 6 - H 8 5.99 0.72 0.059 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H9NO) 1. BD ( 1) C 1 - N 2 1.98819 -0.68905 102(v),45(v),107(v),76(v) 2. BD ( 1) C 1 - C 6 1.98964 -0.60108 99(v),35(v),97(g),65(v) 107(g) 3. BD ( 1) C 1 - H 14 1.98759 -0.49349 108(v),75(v),35(v) 4. BD ( 1) C 1 - H 15 1.97881 -0.49927 106(v),98(v),78(v) 5. BD ( 1) N 2 - C 3 1.98819 -0.68905 97(v),25(v),104(v),56(v) 6. BD ( 1) N 2 - H 13 1.98313 -0.59702 95(v),100(v),27(v),47(v) 7. BD ( 1) C 3 - C 4 1.98964 -0.60108 99(v),35(v),102(g),65(v) 104(g) 8. BD ( 1) C 3 - H 11 1.98759 -0.49349 105(v),55(v),35(v) 9. BD ( 1) C 3 - H 12 1.97881 -0.49927 103(v),94(v),58(v) 10. BD ( 1) C 4 - O 5 1.99036 -0.77999 75(v),107(v),102(v),79(v) 11. BD ( 1) C 4 - H 9 1.98278 -0.50286 98(v),106(v),66(v) 12. BD ( 1) C 4 - H 10 1.98802 -0.49782 101(v),65(v) 13. BD ( 1) O 5 - C 6 1.99036 -0.77999 55(v),104(v),97(v),59(v) 14. BD ( 1) C 6 - H 7 1.98278 -0.50286 94(v),103(v),66(v) 15. BD ( 1) C 6 - H 8 1.98802 -0.49782 96(v),65(v) 16. CR ( 1) C 1 1.99934 -10.07886 98(v) 17. CR ( 1) N 2 1.99955 -14.15793 26(v),46(v),28(v),48(v) 18. CR ( 1) C 3 1.99934 -10.07886 94(v) 19. CR ( 1) C 4 1.99927 -10.10524 103(g),49(v),106(v) 20. CR ( 1) O 5 1.99981 -18.93502 56(v),76(v),55(v),75(v) 21. CR ( 1) C 6 1.99927 -10.10524 106(g),29(v),103(v) 22. LP ( 1) N 2 1.92401 -0.28461 96(v),101(v),26(v),46(v) 95(v),100(v),97(v),102(v) 23. LP ( 1) O 5 1.96766 -0.55184 56(v),76(v),104(v),107(v) 95(v),100(v),105(v),108(v) 55(v),75(v) 24. LP ( 2) O 5 1.92024 -0.27350 105(v),108(v),95(v),100(v) 57(v),77(v),97(r),102(r) 25. RY*( 1) C 1 0.00381 1.14607 26. RY*( 2) C 1 0.00168 1.02682 27. RY*( 3) C 1 0.00137 1.51382 28. RY*( 4) C 1 0.00071 1.22045 29. RY*( 5) C 1 0.00044 1.28559 30. RY*( 6) C 1 0.00023 1.86743 31. RY*( 7) C 1 0.00017 2.22943 32. RY*( 8) C 1 0.00015 1.86169 33. RY*( 9) C 1 0.00001 2.02430 34. RY*( 10) C 1 0.00000 4.08277 35. RY*( 1) N 2 0.00494 0.95555 36. RY*( 2) N 2 0.00151 1.28665 37. RY*( 3) N 2 0.00067 1.18446 38. RY*( 4) N 2 0.00054 1.63468 39. RY*( 5) N 2 0.00021 2.01749 40. RY*( 6) N 2 0.00007 2.12770 41. RY*( 7) N 2 0.00006 1.79523 42. RY*( 8) N 2 0.00001 3.86054 43. RY*( 9) N 2 0.00001 2.11926 44. RY*( 10) N 2 0.00001 2.04261 45. RY*( 1) C 3 0.00381 1.14607 46. RY*( 2) C 3 0.00168 1.02682 47. RY*( 3) C 3 0.00137 1.51382 48. RY*( 4) C 3 0.00071 1.22045 49. RY*( 5) C 3 0.00044 1.28559 50. RY*( 6) C 3 0.00023 1.86743 51. RY*( 7) C 3 0.00017 2.22943 52. RY*( 8) C 3 0.00015 1.86169 53. RY*( 9) C 3 0.00001 2.02430 54. RY*( 10) C 3 0.00000 4.08277 55. RY*( 1) C 4 0.00386 0.86591 56. RY*( 2) C 4 0.00348 1.12769 57. RY*( 3) C 4 0.00188 1.81148 58. RY*( 4) C 4 0.00090 1.06034 59. RY*( 5) C 4 0.00071 1.73393 60. RY*( 6) C 4 0.00027 1.56562 61. RY*( 7) C 4 0.00017 2.04975 62. RY*( 8) C 4 0.00010 2.10755 63. RY*( 9) C 4 0.00001 2.01742 64. RY*( 10) C 4 0.00001 3.93300 65. RY*( 1) O 5 0.00299 1.12944 66. RY*( 2) O 5 0.00215 1.14931 67. RY*( 3) O 5 0.00064 1.69109 68. RY*( 4) O 5 0.00035 1.79582 69. RY*( 5) O 5 0.00014 2.12259 70. RY*( 6) O 5 0.00006 2.13938 71. RY*( 7) O 5 0.00001 3.87284 72. RY*( 8) O 5 0.00001 2.04105 73. RY*( 9) O 5 0.00001 1.99085 74. RY*( 10) O 5 0.00001 2.20849 75. RY*( 1) C 6 0.00386 0.86591 76. RY*( 2) C 6 0.00348 1.12769 77. RY*( 3) C 6 0.00188 1.81148 78. RY*( 4) C 6 0.00090 1.06034 79. RY*( 5) C 6 0.00071 1.73393 80. RY*( 6) C 6 0.00027 1.56562 81. RY*( 7) C 6 0.00017 2.04975 82. RY*( 8) C 6 0.00010 2.10755 83. RY*( 9) C 6 0.00001 2.01742 84. RY*( 10) C 6 0.00001 3.93300 85. RY*( 1) H 7 0.00103 0.61781 86. RY*( 1) H 8 0.00325 0.66291 87. RY*( 1) H 9 0.00103 0.61781 88. RY*( 1) H 10 0.00325 0.66291 89. RY*( 1) H 11 0.00377 0.66087 90. RY*( 1) H 12 0.00136 0.62731 91. RY*( 1) H 13 0.00193 0.63119 92. RY*( 1) H 14 0.00377 0.66087 93. RY*( 1) H 15 0.00136 0.62731 94. BD*( 1) C 1 - N 2 0.01655 0.36605 95. BD*( 1) C 1 - C 6 0.02828 0.38857 96. BD*( 1) C 1 - H 14 0.03393 0.43757 97. BD*( 1) C 1 - H 15 0.01280 0.45844 98. BD*( 1) N 2 - C 3 0.01655 0.36605 99. BD*( 1) N 2 - H 13 0.01180 0.47027 100. BD*( 1) C 3 - C 4 0.02828 0.38857 101. BD*( 1) C 3 - H 11 0.03393 0.43757 102. BD*( 1) C 3 - H 12 0.01280 0.45844 103. BD*( 1) C 4 - O 5 0.02010 0.31621 104. BD*( 1) C 4 - H 9 0.01347 0.47027 105. BD*( 1) C 4 - H 10 0.03023 0.44591 106. BD*( 1) O 5 - C 6 0.02010 0.31621 107. BD*( 1) C 6 - H 7 0.01347 0.47027 108. BD*( 1) C 6 - H 8 0.03023 0.44591 ------------------------------- Total Lewis 47.60241 ( 99.1717%) Valence non-Lewis 0.32255 ( 0.6720%) Rydberg non-Lewis 0.07504 ( 0.1563%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C4H9N1O1\HILL\25-Apr-2021\0\\# N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\Morp holine\\0,1\C\N,1,1.465240003\C,2,1.465240003,1,110.7020915\C,3,1.5276 45563,2,108.3910288,1,58.77146533,0\O,4,1.423468293,3,111.0800591,2,-5 7.8439677,0\C,1,1.527645563,2,108.3910288,3,-58.77146533,0\H,6,1.09432 312,1,111.044852,2,175.9631527,0\H,6,1.102324146,1,109.3313122,2,-63.8 6080864,0\H,4,1.09432312,5,106.3363982,6,179.2782561,0\H,4,1.102324146 ,5,110.1002141,6,-62.90912563,0\H,3,1.106776878,4,108.4506182,5,65.134 43872,0\H,3,1.096747887,4,109.816023,5,-177.0354331,0\H,2,1.017484783, 1,110.0503632,6,179.3525494,0\H,1,1.106776878,2,112.9619111,3,61.43331 098,0\H,1,1.096747887,2,109.1752513,3,-178.3656527,0\\Version=ES64L-G1 6RevC.01\State=1-A'\HF=-287.7934284\RMSD=7.873e-09\Dipole=-0.3350573,- 0.4516725,0.2315633\Quadrupole=-1.1843139,0.3957472,0.7885666,0.756299 7,2.6102502,-0.5226905\PG=CS [SG(H1N1O1),X(C4H8)]\\@ The archive entry for this job was punched. Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 0 minutes 51.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Apr 25 19:20:31 2021.