Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/388804/Gau-1444018.inp" -scrdir="/scratch/webmo-1704971/388804/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1444019. 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-Jun-2026 ****************************************** ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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; --------------------------------------- C3H9ON 2-methylaminoethanol conformer 1 --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 N 1 B6 2 A5 3 D4 0 C 7 B7 1 A6 2 D5 0 H 8 B8 7 A7 1 D6 0 H 8 B9 7 A8 1 D7 0 H 8 B10 7 A9 1 D8 0 H 7 B11 1 A10 2 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.51925 B2 1.42766 B3 0.96213 B4 1.09509 B5 1.09902 B6 1.45865 B7 1.45872 B8 1.09129 B9 1.09269 B10 1.10207 B11 1.01498 B12 1.09371 B13 1.10235 A1 107.73239 A2 108.93344 A3 109.52174 A4 109.82379 A5 110.50823 A6 113.30462 A7 109.5559 A8 109.41656 A9 113.88234 A10 109.47245 A11 108.79499 A12 108.893 D1 175.10539 D2 121.17159 D3 -120.36292 D4 176.84916 D5 175.2326 D6 176.34126 D7 -65.79982 D8 54.79667 D9 -62.46547 D10 -64.30035 D11 51.73721 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 1.519253 3 8 0 1.359834 0.000000 1.954079 4 1 0 1.381012 0.077650 2.912836 5 1 0 -0.534238 0.883120 1.885194 6 1 0 -0.522606 -0.892083 1.891962 7 7 0 -1.364134 -0.075093 -0.511025 8 6 0 -1.442934 0.032082 -1.963664 9 1 0 -2.478291 -0.096276 -2.283783 10 1 0 -1.121030 1.029630 -2.272295 11 1 0 -0.819970 -0.702189 -2.499681 12 1 0 -1.788664 -0.948282 -0.215229 13 1 0 0.448999 0.932966 -0.352373 14 1 0 0.645874 -0.818912 -0.356943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519253 0.000000 3 O 2.380667 1.427664 0.000000 4 H 3.224567 1.963491 0.962129 0.000000 5 H 2.149248 1.095091 2.090970 2.317976 0.000000 6 H 2.156026 1.099018 2.084047 2.367769 1.775254 7 N 1.458645 2.447147 3.674558 4.391125 2.710860 8 C 2.437020 3.770120 4.817183 5.635335 4.045207 9 H 3.371477 4.540295 5.718387 6.475285 4.703076 10 H 2.734991 4.085669 5.007701 5.835415 4.201251 11 H 2.722834 4.161400 5.008053 5.894727 4.671400 12 H 2.035898 2.665893 3.939312 4.569920 3.056042 13 H 1.093705 2.138927 2.649485 3.501685 2.444575 14 H 1.102351 2.146598 2.553660 3.469251 3.052336 6 7 8 9 10 6 H 0.000000 7 N 2.673946 0.000000 8 C 4.070250 1.458718 0.000000 9 H 4.679194 2.093912 1.091291 0.000000 10 H 4.625163 2.093224 1.092692 1.763506 0.000000 11 H 4.405793 2.155021 1.102067 1.778699 1.772438 12 H 2.458925 1.014978 2.034126 2.341029 2.930767 13 H 3.051534 2.080577 2.643342 3.654957 2.482023 14 H 2.535405 2.148753 2.769271 3.741032 3.194938 11 12 13 14 11 H 0.000000 12 H 2.493522 0.000000 13 H 2.982439 2.926609 0.000000 14 H 2.598778 2.442089 1.762911 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 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 0.001579 -0.345757 -0.035877 2 6 0 -1.265651 0.482510 0.091530 3 8 0 -2.378363 -0.398876 -0.060962 4 1 0 -3.190282 0.093809 0.093119 5 1 0 -1.282216 0.978211 1.067865 6 1 0 -1.282239 1.260199 -0.684850 7 7 0 1.180730 0.509800 0.036725 8 6 0 2.435132 -0.234718 0.031608 9 1 0 3.274070 0.463141 0.021975 10 1 0 2.508255 -0.829500 0.945317 11 1 0 2.543614 -0.920254 -0.824443 12 1 0 1.174074 1.161828 -0.741090 13 1 0 0.041526 -1.058448 0.792777 14 1 0 -0.051369 -0.938784 -0.963613 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8599235 2.0674550 1.9615020 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.6162648868 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 189 RedAO= T EigKep= 5.11D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. 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. SCF Done: E(RB3LYP) = -249.778859555 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0042 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12693 -14.30172 -10.21711 -10.19028 -10.18712 Alpha occ. eigenvalues -- -1.02623 -0.90741 -0.74474 -0.65862 -0.60842 Alpha occ. eigenvalues -- -0.52474 -0.49384 -0.46342 -0.43618 -0.43193 Alpha occ. eigenvalues -- -0.38686 -0.37726 -0.36492 -0.33772 -0.28258 Alpha occ. eigenvalues -- -0.23216 Alpha virt. eigenvalues -- -0.00080 0.00563 0.02165 0.03524 0.03925 Alpha virt. eigenvalues -- 0.05647 0.06414 0.07682 0.08250 0.09109 Alpha virt. eigenvalues -- 0.11505 0.12562 0.13501 0.15956 0.16061 Alpha virt. eigenvalues -- 0.16764 0.17943 0.18759 0.19273 0.20090 Alpha virt. eigenvalues -- 0.20916 0.21475 0.23227 0.23622 0.24573 Alpha virt. eigenvalues -- 0.25344 0.25793 0.26719 0.28143 0.29693 Alpha virt. eigenvalues -- 0.31404 0.35197 0.35903 0.40358 0.40686 Alpha virt. eigenvalues -- 0.43500 0.45907 0.47727 0.51086 0.53082 Alpha virt. eigenvalues -- 0.56027 0.56604 0.57111 0.60364 0.61318 Alpha virt. eigenvalues -- 0.62704 0.64216 0.65200 0.65919 0.67074 Alpha virt. eigenvalues -- 0.68669 0.70735 0.73380 0.75853 0.77482 Alpha virt. eigenvalues -- 0.79920 0.82713 0.89726 0.92472 0.93226 Alpha virt. eigenvalues -- 0.95500 1.00760 1.01340 1.03130 1.06211 Alpha virt. eigenvalues -- 1.07086 1.08303 1.10095 1.14773 1.20247 Alpha virt. eigenvalues -- 1.21117 1.24737 1.25414 1.27953 1.31297 Alpha virt. eigenvalues -- 1.32144 1.38107 1.42403 1.45539 1.47226 Alpha virt. eigenvalues -- 1.53280 1.54353 1.57515 1.59780 1.70601 Alpha virt. eigenvalues -- 1.71358 1.71680 1.76233 1.78511 1.81552 Alpha virt. eigenvalues -- 1.84617 1.89106 1.95466 1.97158 1.99635 Alpha virt. eigenvalues -- 2.06786 2.07942 2.12525 2.16662 2.18969 Alpha virt. eigenvalues -- 2.21356 2.23282 2.26368 2.30708 2.32246 Alpha virt. eigenvalues -- 2.33501 2.35219 2.38151 2.42634 2.43109 Alpha virt. eigenvalues -- 2.47796 2.51907 2.62911 2.64971 2.65862 Alpha virt. eigenvalues -- 2.68614 2.70637 2.74741 2.77112 2.82651 Alpha virt. eigenvalues -- 2.85202 2.92276 2.97896 3.09133 3.18901 Alpha virt. eigenvalues -- 3.25715 3.26874 3.30776 3.35506 3.36155 Alpha virt. eigenvalues -- 3.38776 3.42887 3.48490 3.48918 3.50609 Alpha virt. eigenvalues -- 3.56851 3.57789 3.60421 3.65044 3.68008 Alpha virt. eigenvalues -- 3.83063 3.91402 4.16503 4.18345 4.20660 Alpha virt. eigenvalues -- 4.24082 4.26424 4.47486 4.91714 4.99857 Alpha virt. eigenvalues -- 5.01258 5.11716 5.17315 5.21501 5.33357 Alpha virt. eigenvalues -- 5.35403 5.44277 5.81489 6.87839 6.98946 Alpha virt. eigenvalues -- 7.02285 7.15777 7.32805 23.91991 23.93968 Alpha virt. eigenvalues -- 24.06108 35.59045 49.94523 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.12693 -14.30172 -10.21711 -10.19028 -10.18712 1 1 C 1S 0.00000 0.00002 0.00256 0.56301 0.00136 2 2S 0.00000 -0.00005 0.00206 0.46310 0.00121 3 2PX -0.00005 0.00013 -0.00043 0.00022 0.00005 4 2PY -0.00001 0.00011 0.00029 0.00057 -0.00005 5 2PZ 0.00001 0.00003 0.00004 0.00004 -0.00001 6 3S 0.00011 -0.00004 0.00057 0.02039 -0.00065 7 3PX 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0.00143 0.00317 0.00002 -0.00000 0.00000 181 4PX 0.00001 0.00002 -0.00000 -0.00000 0.00000 182 4PY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 183 4PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 184 14 H 1S -0.00000 -0.00006 -0.00000 -0.00000 0.00000 185 2S -0.00000 -0.00036 -0.00000 -0.00000 0.00000 186 3S -0.00041 -0.00199 -0.00001 0.00000 -0.00000 187 4PX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 188 4PY 0.00000 -0.00000 -0.00000 0.00000 0.00000 189 4PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 166 167 168 169 170 166 11 H 1S 0.08325 167 2S 0.08294 0.16651 168 3S 0.01962 0.06178 0.06289 169 4PX 0.00000 0.00000 0.00000 0.00025 170 4PY 0.00000 0.00000 0.00000 -0.00000 0.00072 171 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 172 12 H 1S -0.00000 -0.00001 -0.00052 -0.00000 -0.00000 173 2S -0.00002 -0.00033 -0.00353 -0.00001 -0.00001 174 3S 0.00005 0.00021 0.00093 -0.00003 -0.00006 175 4PX -0.00000 -0.00000 -0.00003 0.00000 0.00000 176 4PY -0.00000 -0.00004 -0.00033 0.00000 -0.00000 177 4PZ -0.00000 -0.00000 -0.00001 0.00000 0.00000 178 13 H 1S -0.00000 -0.00000 -0.00010 -0.00000 -0.00000 179 2S -0.00000 -0.00002 -0.00055 -0.00000 -0.00000 180 3S -0.00007 -0.00043 -0.00217 -0.00001 0.00000 181 4PX -0.00000 -0.00000 -0.00002 -0.00000 0.00000 182 4PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 183 4PZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 184 14 H 1S 0.00000 0.00000 0.00051 0.00000 0.00000 185 2S 0.00000 0.00012 0.00265 0.00000 0.00000 186 3S 0.00046 0.00251 0.01076 0.00001 -0.00000 187 4PX 0.00000 0.00000 0.00000 -0.00000 0.00000 188 4PY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 189 4PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 4PZ 0.00091 172 12 H 1S 0.00000 0.08413 173 2S 0.00000 0.08217 0.16502 174 3S 0.00000 0.01097 0.03316 0.02875 175 4PX -0.00000 0.00000 0.00000 0.00000 0.00039 176 4PY -0.00000 0.00000 0.00000 0.00000 -0.00000 177 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 178 13 H 1S -0.00000 0.00000 0.00001 0.00051 -0.00000 179 2S -0.00000 0.00001 0.00023 0.00277 -0.00000 180 3S -0.00000 0.00038 0.00225 0.00427 -0.00000 181 4PX -0.00000 -0.00000 0.00000 -0.00000 0.00000 182 4PY 0.00000 0.00000 0.00000 0.00005 0.00000 183 4PZ -0.00000 0.00000 0.00000 0.00004 -0.00000 184 14 H 1S 0.00000 -0.00000 -0.00003 -0.00029 -0.00000 185 2S 0.00000 -0.00002 -0.00049 -0.00131 -0.00000 186 3S -0.00000 -0.00062 -0.00404 -0.00050 -0.00001 187 4PX -0.00000 -0.00000 -0.00001 -0.00002 0.00000 188 4PY 0.00000 -0.00000 -0.00002 -0.00011 0.00000 189 4PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 176 177 178 179 180 176 4PY 0.00179 177 4PZ -0.00000 0.00170 178 13 H 1S 0.00000 -0.00000 0.08391 179 2S 0.00000 0.00000 0.08550 0.17600 180 3S 0.00005 0.00001 0.01593 0.05090 0.03327 181 4PX 0.00000 -0.00000 0.00000 0.00000 0.00000 182 4PY 0.00000 -0.00000 0.00000 0.00000 0.00000 183 4PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 184 14 H 1S -0.00000 -0.00000 -0.00001 -0.00083 -0.00292 185 2S -0.00004 -0.00000 -0.00075 -0.00604 -0.01150 186 3S -0.00036 -0.00002 -0.00304 -0.01225 -0.01375 187 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 188 4PY -0.00000 0.00000 0.00000 0.00004 0.00003 189 4PZ -0.00000 -0.00000 0.00005 0.00035 -0.00010 181 182 183 184 185 181 4PX 0.00019 182 4PY -0.00000 0.00090 183 4PZ -0.00000 -0.00000 0.00093 184 14 H 1S 0.00000 -0.00000 0.00005 0.08351 185 2S -0.00000 -0.00004 0.00043 0.08395 0.17010 186 3S 0.00000 -0.00003 -0.00001 0.01873 0.05925 187 4PX 0.00000 -0.00000 0.00000 0.00000 0.00000 188 4PY -0.00000 -0.00000 0.00000 0.00000 0.00000 189 4PZ 0.00000 0.00000 0.00007 0.00000 0.00000 186 187 188 189 186 3S 0.06118 187 4PX 0.00000 0.00021 188 4PY 0.00000 0.00000 0.00068 189 4PZ 0.00000 0.00000 0.00000 0.00102 Gross orbital populations: 1 1 1 C 1S 1.10328 2 2S 0.88537 3 2PX 0.20244 4 2PY 0.21180 5 2PZ 0.22977 6 3S 0.75523 7 3PX 0.47990 8 3PY 0.48622 9 3PZ 0.50492 10 4S 0.37266 11 4PX 0.18296 12 4PY 0.23459 13 4PZ 0.28235 14 5S 0.06645 15 5PX -0.01122 16 5PY 0.00026 17 5PZ 0.01385 18 6D 0 0.00318 19 6D+1 0.00172 20 6D-1 0.00543 21 6D+2 0.00285 22 6D-2 0.00545 23 7D 0 0.00807 24 7D+1 0.02396 25 7D-1 0.03155 26 7D+2 0.02046 27 7D-2 0.02196 28 2 C 1S 1.10337 29 2S 0.88539 30 2PX 0.19184 31 2PY 0.20718 32 2PZ 0.23332 33 3S 0.75991 34 3PX 0.44897 35 3PY 0.47256 36 3PZ 0.51099 37 4S 0.33841 38 4PX 0.16849 39 4PY 0.20920 40 4PZ 0.27304 41 5S 0.12993 42 5PX -0.01304 43 5PY -0.00514 44 5PZ 0.01548 45 6D 0 0.00392 46 6D+1 0.00213 47 6D-1 0.00575 48 6D+2 0.00343 49 6D-2 0.00661 50 7D 0 0.00773 51 7D+1 0.02917 52 7D-1 0.02769 53 7D+2 0.03169 54 7D-2 0.02077 55 3 O 1S 1.08389 56 2S 0.90914 57 2PX 0.26388 58 2PY 0.32308 59 2PZ 0.39011 60 3S 0.99595 61 3PX 0.58596 62 3PY 0.67788 63 3PZ 0.78574 64 4S 0.84055 65 4PX 0.36510 66 4PY 0.49681 67 4PZ 0.63466 68 5S -0.00879 69 5PX -0.01930 70 5PY 0.01578 71 5PZ 0.07059 72 6D 0 0.00037 73 6D+1 0.00014 74 6D-1 0.00022 75 6D+2 0.00023 76 6D-2 0.00123 77 7D 0 0.00308 78 7D+1 0.00246 79 7D-1 0.00357 80 7D+2 0.00407 81 7D-2 0.01106 82 4 H 1S 0.27283 83 2S 0.36006 84 3S 0.04210 85 4PX 0.02535 86 4PY 0.01674 87 4PZ 0.02088 88 5 H 1S 0.28356 89 2S 0.50031 90 3S 0.08244 91 4PX 0.00293 92 4PY 0.00678 93 4PZ 0.01314 94 6 H 1S 0.28357 95 2S 0.50825 96 3S 0.09966 97 4PX 0.00291 98 4PY 0.01004 99 4PZ 0.00952 100 7 N 1S 1.09461 101 2S 0.89643 102 2PX 0.22763 103 2PY 0.25930 104 2PZ 0.30828 105 3S 0.85979 106 3PX 0.54172 107 3PY 0.58351 108 3PZ 0.65573 109 4S 0.67636 110 4PX 0.29577 111 4PY 0.40286 112 4PZ 0.47883 113 5S -0.10481 114 5PX -0.04977 115 5PY 0.01998 116 5PZ 0.06981 117 6D 0 0.00121 118 6D+1 0.00052 119 6D-1 0.00148 120 6D+2 0.00090 121 6D-2 0.00208 122 7D 0 0.00749 123 7D+1 0.01068 124 7D-1 0.00949 125 7D+2 0.01341 126 7D-2 0.01628 127 8 C 1S 1.10323 128 2S 0.88544 129 2PX 0.20300 130 2PY 0.21961 131 2PZ 0.22764 132 3S 0.74993 133 3PX 0.46157 134 3PY 0.48644 135 3PZ 0.49934 136 4S 0.42688 137 4PX 0.21052 138 4PY 0.27994 139 4PZ 0.31245 140 5S 0.04994 141 5PX 0.00302 142 5PY 0.01561 143 5PZ 0.01432 144 6D 0 0.00305 145 6D+1 0.00145 146 6D-1 0.00468 147 6D+2 0.00237 148 6D-2 0.00504 149 7D 0 0.00455 150 7D+1 0.01752 151 7D-1 0.01942 152 7D+2 0.01350 153 7D-2 0.01519 154 9 H 1S 0.28169 155 2S 0.49687 156 3S 0.08695 157 4PX 0.01039 158 4PY 0.00806 159 4PZ 0.00515 160 10 H 1S 0.28156 161 2S 0.49870 162 3S 0.08449 163 4PX 0.00369 164 4PY 0.00771 165 4PZ 0.01217 166 11 H 1S 0.28029 167 2S 0.49776 168 3S 0.10460 169 4PX 0.00387 170 4PY 0.00872 171 4PZ 0.01062 172 12 H 1S 0.28139 173 2S 0.45056 174 3S 0.04564 175 4PX 0.00667 176 4PY 0.01884 177 4PZ 0.01941 178 13 H 1S 0.28224 179 2S 0.50797 180 3S 0.08720 181 4PX 0.00335 182 4PY 0.00960 183 4PZ 0.01065 184 14 H 1S 0.28101 185 2S 0.50248 186 3S 0.09830 187 4PX 0.00353 188 4PY 0.00806 189 4PZ 0.01181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100050 0.207149 -0.046461 -0.010760 -0.048729 -0.070488 2 C 0.207149 4.942456 0.174201 0.018338 0.437046 0.445071 3 O -0.046461 0.174201 8.143416 0.231898 -0.041275 -0.044599 4 H -0.010760 0.018338 0.231898 0.517270 -0.009557 -0.006019 5 H -0.048729 0.437046 -0.041275 -0.009557 0.609542 -0.060498 6 H -0.070488 0.445071 -0.044599 -0.006019 -0.060498 0.648779 7 N 0.326306 -0.064239 0.005542 -0.000674 0.007213 -0.009815 8 C -0.148865 0.007105 0.003704 -0.001165 -0.000857 0.002140 9 H 0.011131 0.002057 0.000044 -0.000002 -0.000001 0.000064 10 H -0.014917 0.002931 -0.000043 0.000004 0.000005 -0.000004 11 H 0.005094 -0.002935 0.000062 0.000000 0.000006 0.000112 12 H -0.047005 -0.004691 -0.000548 -0.000021 -0.001079 0.007930 13 H 0.425395 -0.038445 0.006525 -0.000666 -0.011028 0.009050 14 H 0.437570 -0.057273 0.005015 -0.000703 0.008378 -0.007767 7 8 9 10 11 12 1 C 0.326306 -0.148865 0.011131 -0.014917 0.005094 -0.047005 2 C -0.064239 0.007105 0.002057 0.002931 -0.002935 -0.004691 3 O 0.005542 0.003704 0.000044 -0.000043 0.000062 -0.000548 4 H -0.000674 -0.001165 -0.000002 0.000004 0.000000 -0.000021 5 H 0.007213 -0.000857 -0.000001 0.000005 0.000006 -0.001079 6 H -0.009815 0.002140 0.000064 -0.000004 0.000112 0.007930 7 N 6.647639 0.303318 -0.033521 -0.042939 -0.082889 0.357122 8 C 0.303318 4.841423 0.402900 0.427219 0.418571 -0.023509 9 H -0.033521 0.402900 0.573995 -0.023642 -0.036789 -0.007008 10 H -0.042939 0.427219 -0.023642 0.576395 -0.048531 0.008020 11 H -0.082889 0.418571 -0.036789 -0.048531 0.643218 -0.003736 12 H 0.357122 -0.023509 -0.007008 0.008020 -0.003736 0.534359 13 H -0.055960 0.002271 0.000333 0.006727 -0.003365 0.010577 14 H -0.077549 0.001393 -0.000444 -0.002906 0.017042 -0.007894 13 14 1 C 0.425395 0.437570 2 C -0.038445 -0.057273 3 O 0.006525 0.005015 4 H -0.000666 -0.000703 5 H -0.011028 0.008378 6 H 0.009050 -0.007767 7 N -0.055960 -0.077549 8 C 0.002271 0.001393 9 H 0.000333 -0.000444 10 H 0.006727 -0.002906 11 H -0.003365 0.017042 12 H 0.010577 -0.007894 13 H 0.599830 -0.050235 14 H -0.050235 0.640572 Mulliken charges: 1 1 C -0.125469 2 C -0.068770 3 O -0.437481 4 H 0.262056 5 H 0.110835 6 H 0.086046 7 N -0.279553 8 C -0.235647 9 H 0.110884 10 H 0.111682 11 H 0.094141 12 H 0.177483 13 H 0.098992 14 H 0.094801 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068325 2 C 0.128111 3 O -0.175425 7 N -0.102070 8 C 0.081060 Electronic spatial extent (au): = 632.4457 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0216 Y= 1.1760 Z= -0.5230 Tot= 1.2872 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.6480 YY= -34.1038 ZZ= -33.2070 XY= -4.5303 XZ= -2.2953 YZ= -2.0936 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3383 YY= -2.1175 ZZ= -1.2208 XY= -4.5303 XZ= -2.2953 YZ= -2.0936 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.3369 YYY= 1.0899 ZZZ= -0.4558 XYY= -0.9640 XXY= 11.5961 XXZ= 2.7024 XZZ= -2.0874 YZZ= 0.1184 YYZ= -2.0813 XYZ= -2.5467 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -560.6846 YYYY= -102.0485 ZZZZ= -59.6818 XXXY= -17.2902 XXXZ= -9.2740 YYYX= 2.7411 YYYZ= -5.0946 ZZZX= -1.8712 ZZZY= -2.8209 XXYY= -132.4611 XXZZ= -125.7801 YYZZ= -25.2233 XXYZ= -3.8328 YYXZ= -2.1841 ZZXY= -1.5058 N-N= 1.876162648868D+02 E-N=-9.584559578684D+02 KE= 2.487415399667D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.126930 29.130142 2 O -14.301724 22.053672 3 O -10.217107 15.959741 4 O -10.190275 15.957235 5 O -10.187119 15.957045 6 O -1.026225 2.556099 7 O -0.907411 1.775550 8 O -0.744744 1.569037 9 O -0.658620 1.566497 10 O -0.608423 1.409827 11 O -0.524737 1.559327 12 O -0.493840 1.243758 13 O -0.463420 1.238813 14 O -0.436184 1.396473 15 O -0.431930 1.213216 16 O -0.386858 1.686828 17 O -0.377257 1.316008 18 O -0.364921 1.269849 19 O -0.337718 1.788212 20 O -0.282581 2.076972 21 O -0.232159 1.646469 22 V -0.000800 0.440523 23 V 0.005635 0.432608 24 V 0.021653 0.354624 25 V 0.035244 0.267597 26 V 0.039250 0.351638 27 V 0.056469 0.302068 28 V 0.064140 0.268511 29 V 0.076818 0.296830 30 V 0.082504 0.409360 31 V 0.091091 0.290889 32 V 0.115046 0.426519 33 V 0.125615 0.564872 34 V 0.135006 0.528357 35 V 0.159563 0.706101 36 V 0.160614 0.670635 37 V 0.167638 1.164868 38 V 0.179425 0.737683 39 V 0.187592 0.731493 40 V 0.192734 0.847717 41 V 0.200901 0.833611 42 V 0.209156 0.759437 43 V 0.214751 0.893847 44 V 0.232272 1.237001 45 V 0.236215 0.996836 46 V 0.245733 0.878670 47 V 0.253442 0.817959 48 V 0.257931 0.829527 49 V 0.267193 1.020879 50 V 0.281429 1.632684 51 V 0.296929 0.808000 52 V 0.314043 1.187924 53 V 0.351967 0.924710 54 V 0.359028 0.815847 55 V 0.403579 0.900504 56 V 0.406855 0.933603 57 V 0.434999 0.946365 58 V 0.459068 1.304529 59 V 0.477275 1.450699 60 V 0.510861 1.266476 61 V 0.530820 1.742976 62 V 0.560272 1.581499 63 V 0.566039 1.651852 64 V 0.571108 1.592587 65 V 0.603641 1.656107 66 V 0.613178 1.684696 67 V 0.627043 1.734297 68 V 0.642164 1.900815 69 V 0.652004 1.657691 70 V 0.659189 1.610097 71 V 0.670743 1.776367 72 V 0.686691 1.766504 73 V 0.707347 1.989118 74 V 0.733803 1.542248 75 V 0.758533 1.767832 76 V 0.774821 1.705633 77 V 0.799198 1.695953 78 V 0.827133 1.782763 79 V 0.897256 1.839002 80 V 0.924724 1.637363 81 V 0.932257 1.874019 82 V 0.955001 1.656665 83 V 1.007596 1.836321 84 V 1.013400 1.993857 85 V 1.031301 1.673390 86 V 1.062108 2.091648 87 V 1.070864 2.419813 88 V 1.083033 2.012252 89 V 1.100953 1.739787 90 V 1.147731 2.054182 91 V 1.202473 2.044809 92 V 1.211169 2.356413 93 V 1.247368 2.261174 94 V 1.254139 2.508591 95 V 1.279532 2.158478 96 V 1.312970 2.159340 97 V 1.321439 2.376829 98 V 1.381070 2.171320 99 V 1.424031 2.476210 100 V 1.455388 2.511132 101 V 1.472264 2.230573 102 V 1.532798 3.176852 103 V 1.543534 2.367226 104 V 1.575147 2.432078 105 V 1.597805 2.929108 106 V 1.706007 2.753359 107 V 1.713578 2.555603 108 V 1.716798 2.911791 109 V 1.762332 2.624540 110 V 1.785114 2.749998 111 V 1.815523 2.585392 112 V 1.846170 2.782705 113 V 1.891061 2.790028 114 V 1.954657 2.762131 115 V 1.971582 2.885956 116 V 1.996347 2.878717 117 V 2.067864 3.042703 118 V 2.079415 3.166971 119 V 2.125249 3.245021 120 V 2.166624 3.716961 121 V 2.189691 3.713235 122 V 2.213563 3.795142 123 V 2.232825 3.931252 124 V 2.263684 3.954615 125 V 2.307077 4.068987 126 V 2.322461 3.619084 127 V 2.335015 3.944409 128 V 2.352190 4.047610 129 V 2.381513 3.441605 130 V 2.426338 3.265301 131 V 2.431095 3.303930 132 V 2.477963 3.848055 133 V 2.519074 3.515545 134 V 2.629113 3.916029 135 V 2.649706 4.000851 136 V 2.658616 4.013827 137 V 2.686141 4.204407 138 V 2.706367 4.138142 139 V 2.747408 4.292206 140 V 2.771123 4.286029 141 V 2.826506 4.316296 142 V 2.852022 4.895699 143 V 2.922764 4.575756 144 V 2.978955 5.019252 145 V 3.091325 5.967536 146 V 3.189006 5.958532 147 V 3.257152 5.679744 148 V 3.268739 6.028116 149 V 3.307756 5.460614 150 V 3.355059 5.874115 151 V 3.361552 6.002622 152 V 3.387757 5.528673 153 V 3.428873 5.533912 154 V 3.484903 5.585521 155 V 3.489179 6.348939 156 V 3.506085 5.656739 157 V 3.568509 5.563747 158 V 3.577891 5.379226 159 V 3.604211 5.739988 160 V 3.650441 6.513380 161 V 3.680084 6.135885 162 V 3.830632 6.419548 163 V 3.914021 6.439768 164 V 4.165028 7.647549 165 V 4.183453 6.421334 166 V 4.206602 6.579136 167 V 4.240822 6.317279 168 V 4.264239 6.642442 169 V 4.474860 7.221652 170 V 4.917145 9.201720 171 V 4.998572 10.129786 172 V 5.012577 10.773239 173 V 5.117157 7.554016 174 V 5.173149 7.667561 175 V 5.215010 7.788913 176 V 5.333571 7.810308 177 V 5.354032 10.209938 178 V 5.442765 9.413335 179 V 5.814888 12.127685 180 V 6.878391 10.285181 181 V 6.989458 10.385054 182 V 7.022850 10.412998 183 V 7.157769 10.584409 184 V 7.328049 10.788309 185 V 23.919915 60.320081 186 V 23.939681 60.361142 187 V 24.061084 60.415560 188 V 35.590449 89.012217 189 V 49.945229 123.702770 Total kinetic energy from orbitals= 2.487415399667D+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: C3H9ON 2-methylaminoethanol conformer 1 Storage needed: 108039 in NPA, 143674 in NBO ( 104856480 available) GSVD: LWork= 9737 too small for GESVD, short by 41223 words or 41223 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99930 -10.05591 2 C 1 S Val( 2S) 1.01370 -0.22870 3 C 1 S Ryd( 4S) 0.00473 0.83087 4 C 1 S Ryd( 3S) 0.00086 0.78112 5 C 1 S Ryd( 5S) 0.00000 23.18854 6 C 1 px Val( 2p) 0.91230 -0.07108 7 C 1 px Ryd( 4p) 0.00373 0.74998 8 C 1 px Ryd( 3p) 0.00067 0.55168 9 C 1 px Ryd( 5p) 0.00014 2.93520 10 C 1 py Val( 2p) 1.05434 -0.08314 11 C 1 py Ryd( 4p) 0.00258 0.58558 12 C 1 py Ryd( 3p) 0.00019 0.48954 13 C 1 py Ryd( 5p) 0.00017 2.95861 14 C 1 pz Val( 2p) 1.19068 -0.08756 15 C 1 pz Ryd( 4p) 0.00228 0.64453 16 C 1 pz Ryd( 3p) 0.00018 0.38372 17 C 1 pz Ryd( 5p) 0.00005 3.02001 18 C 1 dxy Ryd( 3d) 0.00145 2.08885 19 C 1 dxy Ryd( 4d) 0.00031 3.12711 20 C 1 dxz Ryd( 3d) 0.00032 1.83206 21 C 1 dxz Ryd( 4d) 0.00018 2.52065 22 C 1 dyz Ryd( 3d) 0.00160 2.02302 23 C 1 dyz Ryd( 4d) 0.00006 2.94871 24 C 1 dx2y2 Ryd( 3d) 0.00026 1.95559 25 C 1 dx2y2 Ryd( 4d) 0.00041 2.89159 26 C 1 dz2 Ryd( 3d) 0.00135 1.99774 27 C 1 dz2 Ryd( 4d) 0.00008 2.88972 28 C 2 S Cor( 1S) 1.99923 -10.09290 29 C 2 S Val( 2S) 1.01361 -0.24712 30 C 2 S Ryd( 4S) 0.00591 0.77894 31 C 2 S Ryd( 3S) 0.00069 0.69407 32 C 2 S Ryd( 5S) 0.00001 23.17363 33 C 2 px Val( 2p) 0.83612 -0.08215 34 C 2 px Ryd( 4p) 0.00280 0.71054 35 C 2 px Ryd( 3p) 0.00081 0.32647 36 C 2 px Ryd( 5p) 0.00016 2.87487 37 C 2 py Val( 2p) 0.98866 -0.08674 38 C 2 py Ryd( 4p) 0.00295 0.64432 39 C 2 py Ryd( 3p) 0.00022 0.29088 40 C 2 py Ryd( 5p) 0.00023 2.92693 41 C 2 pz Val( 2p) 1.16228 -0.09121 42 C 2 pz Ryd( 4p) 0.00131 0.71320 43 C 2 pz Ryd( 3p) 0.00032 0.28141 44 C 2 pz Ryd( 5p) 0.00014 2.95777 45 C 2 dxy Ryd( 3d) 0.00206 2.07190 46 C 2 dxy Ryd( 4d) 0.00050 3.13000 47 C 2 dxz Ryd( 3d) 0.00115 1.64814 48 C 2 dxz Ryd( 4d) 0.00012 2.61106 49 C 2 dyz Ryd( 3d) 0.00144 1.88561 50 C 2 dyz Ryd( 4d) 0.00015 2.95703 51 C 2 dx2y2 Ryd( 3d) 0.00097 1.77195 52 C 2 dx2y2 Ryd( 4d) 0.00023 2.83278 53 C 2 dz2 Ryd( 3d) 0.00101 1.90967 54 C 2 dz2 Ryd( 4d) 0.00010 2.96137 55 O 3 S Cor( 1S) 1.99978 -18.92598 56 O 3 S Val( 2S) 1.68515 -0.90020 57 O 3 S Ryd( 3S) 0.00075 1.05415 58 O 3 S Ryd( 4S) 0.00024 2.02502 59 O 3 S Ryd( 5S) 0.00000 49.40488 60 O 3 px Val( 2p) 1.40443 -0.27748 61 O 3 px Ryd( 3p) 0.00310 0.65483 62 O 3 px Ryd( 4p) 0.00019 0.92045 63 O 3 px Ryd( 5p) 0.00001 5.34786 64 O 3 py Val( 2p) 1.69590 -0.30232 65 O 3 py Ryd( 3p) 0.00112 0.57163 66 O 3 py Ryd( 4p) 0.00017 0.93234 67 O 3 py Ryd( 5p) 0.00004 5.07819 68 O 3 pz Val( 2p) 1.94598 -0.30202 69 O 3 pz Ryd( 3p) 0.00247 0.53040 70 O 3 pz Ryd( 4p) 0.00011 0.90350 71 O 3 pz Ryd( 5p) 0.00001 4.93737 72 O 3 dxy Ryd( 3d) 0.00131 2.49697 73 O 3 dxy Ryd( 4d) 0.00008 7.18198 74 O 3 dxz Ryd( 3d) 0.00020 2.05006 75 O 3 dxz Ryd( 4d) 0.00002 6.81518 76 O 3 dyz Ryd( 3d) 0.00146 2.02806 77 O 3 dyz Ryd( 4d) 0.00002 6.80900 78 O 3 dx2y2 Ryd( 3d) 0.00096 2.24012 79 O 3 dx2y2 Ryd( 4d) 0.00002 7.02215 80 O 3 dz2 Ryd( 3d) 0.00132 2.11733 81 O 3 dz2 Ryd( 4d) 0.00001 6.83279 82 H 4 S Val( 1S) 0.53421 0.11645 83 H 4 S Ryd( 2S) 0.00080 0.72787 84 H 4 S Ryd( 3S) 0.00032 1.93429 85 H 4 px Ryd( 2p) 0.00062 2.51479 86 H 4 py Ryd( 2p) 0.00088 1.98070 87 H 4 pz Ryd( 2p) 0.00159 1.68551 88 H 5 S Val( 1S) 0.83541 0.01285 89 H 5 S Ryd( 2S) 0.00219 0.68982 90 H 5 S Ryd( 3S) 0.00013 2.13264 91 H 5 px Ryd( 2p) 0.00010 2.09902 92 H 5 py Ryd( 2p) 0.00017 2.26901 93 H 5 pz Ryd( 2p) 0.00032 2.66335 94 H 6 S Val( 1S) 0.85172 -0.00082 95 H 6 S Ryd( 2S) 0.00186 0.65128 96 H 6 S Ryd( 3S) 0.00011 2.17675 97 H 6 px Ryd( 2p) 0.00010 2.08027 98 H 6 py Ryd( 2p) 0.00026 2.50604 99 H 6 pz Ryd( 2p) 0.00025 2.39890 100 N 7 S Cor( 1S) 1.99947 -14.13760 101 N 7 S Val( 2S) 1.34465 -0.54435 102 N 7 S Ryd( 3S) 0.00400 0.93496 103 N 7 S Ryd( 4S) 0.00025 1.39884 104 N 7 S Ryd( 5S) 0.00000 34.94444 105 N 7 px Val( 2p) 1.21481 -0.18613 106 N 7 px Ryd( 3p) 0.00293 0.70238 107 N 7 px Ryd( 4p) 0.00058 0.83826 108 N 7 px Ryd( 5p) 0.00006 4.29360 109 N 7 py Val( 2p) 1.42960 -0.20215 110 N 7 py Ryd( 3p) 0.00409 0.59586 111 N 7 py Ryd( 4p) 0.00046 0.69355 112 N 7 py Ryd( 5p) 0.00003 4.23270 113 N 7 pz Val( 2p) 1.66375 -0.20341 114 N 7 pz Ryd( 4p) 0.00619 0.62768 115 N 7 pz Ryd( 3p) 0.00053 0.61045 116 N 7 pz Ryd( 5p) 0.00002 4.06996 117 N 7 dxy Ryd( 3d) 0.00266 1.76855 118 N 7 dxy Ryd( 4d) 0.00007 5.20240 119 N 7 dxz Ryd( 3d) 0.00090 1.27596 120 N 7 dxz Ryd( 4d) 0.00018 4.89653 121 N 7 dyz Ryd( 3d) 0.00347 1.43327 122 N 7 dyz Ryd( 4d) 0.00010 5.00730 123 N 7 dx2y2 Ryd( 3d) 0.00052 1.39728 124 N 7 dx2y2 Ryd( 4d) 0.00027 5.03603 125 N 7 dz2 Ryd( 3d) 0.00441 1.44776 126 N 7 dz2 Ryd( 4d) 0.00002 4.96262 127 C 8 S Cor( 1S) 1.99939 -10.05340 128 C 8 S Val( 2S) 1.06830 -0.24711 129 C 8 S Ryd( 4S) 0.00197 0.81035 130 C 8 S Ryd( 3S) 0.00044 0.66185 131 C 8 S Ryd( 5S) 0.00000 23.30689 132 C 8 px Val( 2p) 0.96736 -0.07527 133 C 8 px Ryd( 4p) 0.00255 0.62949 134 C 8 px Ryd( 3p) 0.00043 0.22759 135 C 8 px Ryd( 5p) 0.00006 3.00606 136 C 8 py Val( 2p) 1.11689 -0.08540 137 C 8 py Ryd( 4p) 0.00275 0.57127 138 C 8 py Ryd( 3p) 0.00010 0.26724 139 C 8 py Ryd( 5p) 0.00009 3.07489 140 C 8 pz Val( 2p) 1.18999 -0.09311 141 C 8 pz Ryd( 4p) 0.00068 0.53923 142 C 8 pz Ryd( 3p) 0.00008 0.23772 143 C 8 pz Ryd( 5p) 0.00004 3.01903 144 C 8 dxy Ryd( 4d) 0.00094 2.91145 145 C 8 dxy Ryd( 3d) 0.00004 2.39941 146 C 8 dxz Ryd( 4d) 0.00051 2.60570 147 C 8 dxz Ryd( 3d) 0.00013 2.29509 148 C 8 dyz Ryd( 4d) 0.00096 2.85093 149 C 8 dyz Ryd( 3d) 0.00004 2.27425 150 C 8 dx2y2 Ryd( 4d) 0.00053 2.70624 151 C 8 dx2y2 Ryd( 3d) 0.00006 2.40511 152 C 8 dz2 Ryd( 4d) 0.00061 2.78427 153 C 8 dz2 Ryd( 3d) 0.00004 2.44485 154 H 9 S Val( 1S) 0.80817 0.02787 155 H 9 S Ryd( 2S) 0.00043 0.56178 156 H 9 S Ryd( 3S) 0.00010 2.18510 157 H 9 px Ryd( 2p) 0.00029 2.46506 158 H 9 py Ryd( 2p) 0.00025 2.20278 159 H 9 pz Ryd( 2p) 0.00013 1.83643 160 H 10 S Val( 1S) 0.81476 0.02677 161 H 10 S Ryd( 2S) 0.00098 0.59345 162 H 10 S Ryd( 3S) 0.00012 2.18185 163 H 10 px Ryd( 2p) 0.00014 1.89276 164 H 10 py Ryd( 2p) 0.00018 2.14716 165 H 10 pz Ryd( 2p) 0.00036 2.49956 166 H 11 S Val( 1S) 0.83957 0.01553 167 H 11 S Ryd( 2S) 0.00236 0.54121 168 H 11 S Ryd( 3S) 0.00009 2.25017 169 H 11 px Ryd( 2p) 0.00014 1.89661 170 H 11 py Ryd( 2p) 0.00026 2.20888 171 H 11 pz Ryd( 2p) 0.00039 2.39045 172 H 12 S Val( 1S) 0.65354 0.08107 173 H 12 S Ryd( 2S) 0.00134 0.71237 174 H 12 S Ryd( 3S) 0.00020 2.32030 175 H 12 px Ryd( 2p) 0.00024 2.16342 176 H 12 py Ryd( 2p) 0.00050 2.41255 177 H 12 pz Ryd( 2p) 0.00036 2.45242 178 H 13 S Val( 1S) 0.80944 0.03090 179 H 13 S Ryd( 2S) 0.00145 0.75826 180 H 13 S Ryd( 3S) 0.00016 2.10844 181 H 13 px Ryd( 2p) 0.00011 2.23436 182 H 13 py Ryd( 2p) 0.00024 2.52331 183 H 13 pz Ryd( 2p) 0.00021 2.49083 184 H 14 S Val( 1S) 0.83037 0.02398 185 H 14 S Ryd( 2S) 0.00239 0.71550 186 H 14 S Ryd( 3S) 0.00014 2.17024 187 H 14 px Ryd( 2p) 0.00013 2.22507 188 H 14 py Ryd( 2p) 0.00021 2.38684 189 H 14 pz Ryd( 2p) 0.00028 2.59906 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom N 7 Population inversion found on atom C 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.19192 1.99930 4.17102 0.02160 6.19192 C 2 -0.02315 1.99923 4.00067 0.02326 6.02315 O 3 -0.74484 1.99978 6.73146 0.01360 8.74484 H 4 0.46158 0.00000 0.53421 0.00421 0.53842 H 5 0.16169 0.00000 0.83541 0.00290 0.83831 H 6 0.14569 0.00000 0.85172 0.00259 0.85431 N 7 -0.68403 1.99947 5.65281 0.03175 7.68403 C 8 -0.35497 1.99939 4.34254 0.01305 6.35497 H 9 0.19062 0.00000 0.80817 0.00121 0.80938 H 10 0.18345 0.00000 0.81476 0.00179 0.81655 H 11 0.15720 0.00000 0.83957 0.00323 0.84280 H 12 0.34381 0.00000 0.65354 0.00265 0.65619 H 13 0.18839 0.00000 0.80944 0.00217 0.81161 H 14 0.16648 0.00000 0.83037 0.00315 0.83352 ======================================================================= * Total * 0.00000 9.99717 31.87569 0.12715 42.00000 Natural Population -------------------------------------------------------- Core 9.99717 ( 99.9717% of 10) Valence 31.87569 ( 99.6115% of 32) Natural Minimal Basis 41.87285 ( 99.6973% of 42) Natural Rydberg Basis 0.12715 ( 0.3027% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.01)2p( 3.16)4p( 0.01) C 2 [core]2S( 1.01)2p( 2.99)4S( 0.01)3d( 0.01)4p( 0.01) O 3 [core]2S( 1.69)2p( 5.05)3p( 0.01)3d( 0.01) H 4 1S( 0.53) H 5 1S( 0.84) H 6 1S( 0.85) N 7 [core]2S( 1.34)2p( 4.31)3p( 0.01)3d( 0.01)4p( 0.01) C 8 [core]2S( 1.07)2p( 3.27)4p( 0.01) H 9 1S( 0.81) H 10 1S( 0.81) H 11 1S( 0.84) H 12 1S( 0.65) H 13 1S( 0.81) H 14 1S( 0.83) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.71036 0.28964 5 13 0 3 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99716 ( 99.972% of 10) Valence Lewis 31.71320 ( 99.104% of 32) ================== ============================ Total Lewis 41.71036 ( 99.310% of 42) ----------------------------------------------------- Valence non-Lewis 0.22416 ( 0.534% of 42) Rydberg non-Lewis 0.06548 ( 0.156% of 42) ================== ============================ Total non-Lewis 0.28964 ( 0.690% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98484) BD ( 1) C 1 - C 2 ( 50.09%) 0.7078* C 1 s( 28.01%)p 2.57( 71.91%)d 0.00( 0.09%) 0.0001 0.5286 -0.0251 -0.0034 -0.0000 -0.7030 0.0091 0.0087 0.0045 0.4690 0.0077 -0.0069 0.0002 0.0680 -0.0001 -0.0006 0.0005 -0.0235 0.0003 -0.0034 -0.0002 0.0021 -0.0009 0.0066 0.0009 -0.0159 0.0046 ( 49.91%) 0.7065* C 2 s( 30.08%)p 2.32( 69.82%)d 0.00( 0.10%) 0.0002 0.5481 -0.0188 -0.0052 0.0004 0.6923 0.0030 -0.0157 0.0010 -0.4618 -0.0026 0.0007 -0.0038 -0.0734 -0.0012 0.0004 -0.0005 -0.0278 0.0030 -0.0057 0.0013 0.0013 0.0010 0.0058 0.0023 -0.0101 -0.0020 2. (1.98782) BD ( 1) C 1 - N 7 ( 39.80%) 0.6309* C 1 s( 24.86%)p 3.02( 75.01%)d 0.00( 0.12%) -0.0001 -0.4973 0.0359 -0.0061 0.0001 -0.7077 0.0270 0.0058 0.0018 -0.4976 0.0242 0.0009 -0.0013 -0.0170 0.0051 -0.0004 0.0023 -0.0274 -0.0053 -0.0032 -0.0006 -0.0005 -0.0017 -0.0056 -0.0017 0.0202 -0.0017 ( 60.20%) 0.7759* N 7 s( 30.91%)p 2.23( 68.90%)d 0.01( 0.19%) -0.0001 -0.5558 -0.0143 0.0025 0.0001 0.6809 -0.0241 -0.0130 0.0023 0.4727 -0.0052 -0.0061 0.0005 0.0311 0.0065 -0.0070 -0.0021 -0.0302 -0.0039 -0.0184 0.0006 -0.0036 -0.0018 0.0010 -0.0018 0.0254 -0.0007 3. (1.97923) BD ( 1) C 1 - H 13 ( 59.68%) 0.7725* C 1 s( 23.29%)p 3.29( 76.61%)d 0.00( 0.10%) 0.0000 -0.4821 -0.0212 -0.0005 -0.0001 -0.0467 -0.0024 0.0014 0.0007 0.5683 0.0045 0.0026 0.0003 -0.6637 -0.0181 -0.0049 -0.0036 0.0080 -0.0048 -0.0013 0.0001 0.0259 0.0007 0.0072 0.0037 -0.0135 0.0002 ( 40.32%) 0.6350* H 13 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0033 0.0003 -0.0008 -0.0130 0.0128 4. (1.98618) BD ( 1) C 1 - H 14 ( 59.19%) 0.7693* C 1 s( 24.10%)p 3.15( 75.80%)d 0.00( 0.09%) -0.0000 -0.4903 -0.0243 -0.0002 -0.0000 0.0064 -0.0018 0.0017 -0.0015 0.4528 -0.0005 0.0023 -0.0009 0.7434 0.0183 0.0058 0.0026 0.0046 -0.0046 -0.0024 -0.0000 -0.0217 -0.0016 0.0043 0.0042 -0.0195 0.0001 ( 40.81%) 0.6388* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0069 0.0002 -0.0011 -0.0119 -0.0147 5. (1.99441) BD ( 1) C 2 - O 3 ( 33.19%) 0.5761* C 2 s( 22.08%)p 3.52( 77.74%)d 0.01( 0.17%) -0.0000 0.4655 -0.0645 0.0055 -0.0015 -0.7155 0.0437 0.0056 0.0036 -0.5050 0.0310 0.0065 0.0071 -0.0866 0.0065 0.0013 0.0017 0.0267 0.0199 0.0046 0.0037 0.0038 0.0026 0.0127 -0.0034 -0.0190 -0.0072 ( 66.81%) 0.8174* O 3 s( 29.61%)p 2.37( 70.28%)d 0.00( 0.11%) 0.0000 0.5439 0.0167 -0.0017 -0.0001 0.6330 -0.0096 -0.0085 0.0014 0.5415 -0.0012 -0.0095 -0.0022 0.0928 0.0003 -0.0023 -0.0006 0.0225 0.0026 0.0038 0.0008 0.0092 -0.0011 -0.0062 -0.0001 -0.0210 0.0023 6. (1.98754) BD ( 1) C 2 - H 5 ( 58.74%) 0.7664* C 2 s( 24.41%)p 3.09( 75.50%)d 0.00( 0.09%) -0.0000 0.4934 0.0270 0.0019 0.0004 -0.0493 -0.0029 -0.0037 -0.0006 0.3871 0.0009 0.0017 -0.0004 0.7761 0.0164 0.0070 0.0023 -0.0044 0.0016 -0.0001 -0.0005 0.0197 0.0027 -0.0046 -0.0009 0.0209 0.0042 ( 41.26%) 0.6423* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0043 -0.0004 0.0005 -0.0095 -0.0163 7. (1.98751) BD ( 1) C 2 - H 6 ( 58.00%) 0.7616* C 2 s( 23.89%)p 3.18( 76.02%)d 0.00( 0.09%) 0.0000 0.4881 0.0268 0.0010 0.0001 -0.0426 0.0041 -0.0037 0.0005 0.6125 0.0056 0.0025 0.0004 -0.6188 -0.0144 -0.0058 -0.0023 -0.0025 0.0001 -0.0026 0.0021 -0.0258 -0.0039 -0.0105 -0.0033 0.0088 0.0018 ( 42.00%) 0.6481* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0047 -0.0002 0.0026 -0.0140 0.0127 8. (1.98921) BD ( 1) O 3 - H 4 ( 73.29%) 0.8561* O 3 s( 20.55%)p 3.86( 79.37%)d 0.00( 0.09%) -0.0001 0.4532 0.0031 0.0096 0.0001 -0.7710 0.0380 -0.0034 -0.0018 0.4239 0.0068 -0.0003 -0.0029 0.1341 -0.0009 0.0001 -0.0006 -0.0202 -0.0068 -0.0061 -0.0016 0.0083 -0.0003 -0.0001 0.0018 -0.0173 0.0006 ( 26.71%) 0.5168* H 4 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0006 0.0017 0.0299 -0.0170 -0.0056 9. (1.99131) BD ( 1) N 7 - C 8 ( 60.61%) 0.7785* N 7 s( 30.43%)p 2.28( 69.35%)d 0.01( 0.22%) -0.0000 0.5510 0.0261 0.0007 -0.0000 0.7277 -0.0301 -0.0068 -0.0024 -0.4031 -0.0066 0.0091 0.0004 0.0112 -0.0104 0.0060 0.0021 -0.0340 -0.0031 -0.0169 0.0008 -0.0003 0.0019 0.0059 0.0021 -0.0266 0.0006 ( 39.39%) 0.6276* C 8 s( 26.12%)p 2.83( 73.80%)d 0.00( 0.08%) 0.0002 0.5094 -0.0417 0.0027 -0.0002 -0.7412 0.0295 0.0099 0.0030 0.4308 -0.0399 0.0011 0.0024 -0.0189 -0.0048 0.0022 -0.0018 -0.0215 0.0017 -0.0014 -0.0006 -0.0004 -0.0009 0.0103 -0.0031 -0.0147 0.0012 10. (1.98063) BD ( 1) N 7 - H 12 ( 67.56%) 0.8219* N 7 s( 21.43%)p 3.65( 78.32%)d 0.01( 0.25%) -0.0002 0.4628 -0.0107 0.0025 -0.0003 -0.0085 -0.0022 0.0010 0.0005 0.5964 -0.0294 0.0032 0.0015 -0.6531 0.0061 -0.0037 0.0014 0.0025 -0.0008 0.0003 0.0001 -0.0342 -0.0043 0.0058 -0.0064 0.0353 0.0013 ( 32.44%) 0.5696* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0045 0.0008 -0.0013 -0.0101 0.0166 11. (1.99059) BD ( 1) C 8 - H 9 ( 59.59%) 0.7720* C 8 s( 24.33%)p 3.11( 75.61%)d 0.00( 0.05%) -0.0001 0.4932 0.0050 0.0003 0.0001 0.6641 0.0060 0.0046 -0.0007 0.5609 0.0160 0.0008 0.0009 -0.0142 -0.0028 0.0002 -0.0002 0.0204 -0.0026 0.0001 0.0002 -0.0011 -0.0005 0.0032 0.0020 -0.0095 0.0028 ( 40.41%) 0.6357* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0004 -0.0001 -0.0175 -0.0134 -0.0008 12. (1.99073) BD ( 1) C 8 - H 10 ( 59.46%) 0.7711* C 8 s( 24.49%)p 3.08( 75.46%)d 0.00( 0.06%) 0.0000 0.4947 0.0109 -0.0006 0.0001 0.0463 -0.0140 0.0018 -0.0001 -0.4711 -0.0052 0.0013 -0.0004 0.7281 0.0089 0.0009 0.0019 0.0012 0.0010 0.0032 0.0018 -0.0179 0.0032 -0.0065 -0.0003 0.0126 -0.0032 ( 40.54%) 0.6367* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0023 -0.0001 -0.0023 0.0115 -0.0184 13. (1.99611) BD ( 1) C 8 - H 11 ( 58.73%) 0.7664* C 8 s( 25.22%)p 2.96( 74.72%)d 0.00( 0.06%) 0.0000 0.5021 0.0127 -0.0007 -0.0000 0.0559 -0.0157 0.0012 -0.0009 -0.5248 -0.0022 -0.0002 0.0006 -0.6844 -0.0090 -0.0009 -0.0007 0.0005 0.0013 -0.0043 -0.0022 0.0184 -0.0038 -0.0086 0.0002 0.0107 -0.0011 ( 41.27%) 0.6424* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0067 -0.0000 -0.0029 0.0143 0.0170 14. (1.99930) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 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 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 15. (1.99923) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0002 -0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 16. (1.99978) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 17. (1.99947) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0003 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 18. (1.99938) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 19. (1.98383) LP ( 1) O 3 s( 49.78%)p 1.01( 50.18%)d 0.00( 0.04%) -0.0000 0.7055 -0.0103 -0.0034 0.0000 0.0064 0.0021 0.0040 0.0003 -0.6831 -0.0043 -0.0024 -0.0022 -0.1872 -0.0015 -0.0008 -0.0005 0.0000 0.0002 -0.0005 0.0002 -0.0066 0.0002 0.0181 -0.0015 0.0035 0.0004 20. (1.96206) LP ( 2) O 3 s( 0.05%)p99.99( 99.88%)d 1.64( 0.07%) 0.0000 0.0213 -0.0002 -0.0004 -0.0000 0.0474 0.0014 0.0005 -0.0002 -0.2428 -0.0051 -0.0011 0.0003 0.9680 0.0207 0.0034 -0.0014 0.0027 -0.0007 -0.0052 0.0020 0.0234 -0.0025 0.0061 -0.0006 0.0108 -0.0014 21. (1.92120) LP ( 1) N 7 s( 17.22%)p 4.80( 82.62%)d 0.01( 0.17%) 0.0002 0.4142 -0.0250 0.0001 0.0003 -0.0456 -0.0044 0.0038 0.0024 0.5035 0.0265 0.0029 0.0004 0.7539 0.0369 0.0105 0.0002 0.0027 -0.0004 0.0046 -0.0012 -0.0306 0.0030 0.0129 -0.0024 -0.0228 0.0026 22. (0.00447) RY*( 1) C 1 s( 36.28%)p 1.47( 53.38%)d 0.29( 10.34%) -0.0000 -0.0029 0.5985 0.0678 0.0020 -0.0196 -0.3577 -0.0913 0.0368 0.0305 -0.5974 0.1207 -0.0312 0.0088 -0.1454 0.0242 -0.0247 -0.0287 -0.0101 0.0628 0.0226 0.0518 0.0652 -0.0403 -0.2573 0.1458 -0.0452 23. (0.00351) RY*( 2) C 1 s( 15.08%)p 4.99( 75.24%)d 0.64( 9.68%) -0.0000 0.0083 0.3881 -0.0104 -0.0012 0.0227 0.7558 0.0707 -0.0717 0.0385 -0.0689 0.0929 -0.0361 -0.0087 0.3886 -0.0570 0.0028 -0.0617 0.1898 0.0693 -0.0404 -0.0497 -0.0069 -0.1288 -0.0945 0.1235 -0.0850 24. (0.00168) RY*( 3) C 1 s( 5.87%)p14.48( 84.99%)d 1.56( 9.13%) -0.0000 0.0013 0.1329 0.2022 -0.0124 0.0011 -0.4879 0.1028 -0.0343 0.0090 0.2678 0.0324 -0.1354 -0.0224 0.6948 -0.1566 0.0340 -0.1653 0.0557 0.0625 -0.0577 -0.2087 -0.0540 0.0487 -0.0229 0.0068 -0.0654 25. (0.00114) RY*( 4) C 1 s( 31.35%)p 1.18( 36.90%)d 1.01( 31.74%) -0.0000 0.0002 0.0837 0.5536 -0.0058 0.0131 0.0257 0.2817 0.0357 0.0080 0.3326 0.0248 -0.2328 0.0224 -0.2946 0.1333 -0.1302 -0.1851 0.2325 0.1686 0.0007 0.4078 0.0994 0.0181 -0.1063 0.1031 -0.0474 26. (0.00087) RY*( 5) C 1 s( 49.01%)p 0.91( 44.51%)d 0.13( 6.47%) 0.0000 -0.0035 -0.3070 0.6292 0.0052 -0.0180 0.1411 -0.5506 -0.0394 -0.0148 -0.2612 -0.0647 -0.1566 -0.0079 0.1387 -0.0589 -0.0139 0.1094 -0.1582 0.0576 0.0610 -0.0771 0.0819 -0.0810 -0.0113 -0.0107 -0.0354 27. (0.00045) RY*( 6) C 1 s( 6.28%)p 5.74( 36.00%)d 9.19( 57.72%) -0.0000 0.0068 0.2412 0.0662 -0.0129 0.0124 0.0248 -0.3870 0.0973 0.0231 0.3421 0.0912 -0.0482 -0.0009 -0.2256 0.1299 0.0635 -0.1333 -0.0173 -0.5298 -0.3790 -0.2555 -0.1009 0.0342 -0.0200 0.1661 -0.1738 28. (0.00033) RY*( 7) C 1 s( 12.53%)p 2.91( 36.43%)d 4.07( 51.04%) 0.0000 -0.0089 -0.2102 0.2809 0.0461 0.0101 0.0746 0.3826 0.1646 -0.0122 -0.2798 0.0084 0.2628 -0.0132 -0.1044 -0.1445 0.0749 -0.3767 0.1591 -0.3411 0.1706 -0.3705 -0.0970 0.0999 -0.1747 -0.1014 -0.0181 29. (0.00016) RY*( 8) C 1 s( 4.40%)p 8.04( 35.37%)d13.69( 60.23%) -0.0000 0.0039 0.1872 -0.0900 -0.0288 0.0103 0.0211 -0.1305 0.4377 0.0140 0.1946 0.0277 -0.2610 0.0017 -0.0682 -0.1692 -0.0656 -0.0862 -0.0838 -0.0747 0.6947 -0.1033 0.0484 -0.2146 0.1969 0.0162 0.0388 30. (0.00012) RY*( 9) C 1 s( 0.37%)p66.36( 24.81%)d99.99( 74.81%) -0.0000 0.0009 0.0558 0.0226 0.0106 -0.0025 -0.0320 0.0521 -0.3211 -0.0020 -0.0760 -0.2607 -0.0688 0.0116 0.1854 -0.1231 -0.1146 0.1467 0.0186 -0.6713 0.2224 0.4650 -0.0686 0.0577 0.0045 0.0444 -0.0006 31. (0.00009) RY*(10) C 1 s( 1.36%)p22.46( 30.53%)d50.10( 68.11%) 32. (0.00005) RY*(11) C 1 s( 7.18%)p 5.24( 37.59%)d 7.70( 55.24%) 33. (0.00004) RY*(12) C 1 s( 1.53%)p11.69( 17.85%)d52.79( 80.62%) 34. (0.00001) RY*(13) C 1 s( 0.92%)p95.17( 87.47%)d12.63( 11.61%) 35. (0.00001) RY*(14) C 1 s( 3.38%)p 6.65( 22.49%)d21.92( 74.13%) 36. (0.00001) RY*(15) C 1 s( 7.06%)p11.90( 84.05%)d 1.26( 8.88%) 37. (0.00000) RY*(16) C 1 s( 99.61%)p 0.00( 0.29%)d 0.00( 0.10%) 38. (0.00000) RY*(17) C 1 s( 0.07%)p99.99( 87.68%)d99.99( 12.25%) 39. (0.00000) RY*(18) C 1 s( 0.25%)p10.94( 2.68%)d99.99( 97.07%) 40. (0.00000) RY*(19) C 1 s( 0.60%)p99.99( 93.58%)d 9.69( 5.82%) 41. (0.00000) RY*(20) C 1 s( 10.08%)p 0.55( 5.50%)d 8.38( 84.43%) 42. (0.00000) RY*(21) C 1 s( 4.40%)p 0.50( 2.19%)d21.22( 93.41%) 43. (0.00000) RY*(22) C 1 s( 2.13%)p 0.53( 1.13%)d45.53( 96.74%) 44. (0.00377) RY*( 1) C 2 s( 1.53%)p57.63( 88.38%)d 6.58( 10.09%) -0.0000 -0.0224 0.0030 0.1192 0.0250 0.0397 0.5504 -0.0135 -0.1121 0.0205 0.7332 -0.0783 -0.0552 0.0064 0.1103 0.0743 -0.0391 0.1552 -0.1469 -0.0166 -0.0184 -0.0172 0.0006 0.1083 -0.2064 -0.0024 -0.0003 45. (0.00292) RY*( 2) C 2 s( 47.11%)p 0.33( 15.36%)d 0.80( 37.53%) -0.0000 0.0151 0.6824 0.0658 -0.0298 -0.0068 0.1738 0.2138 0.0526 -0.0562 -0.1329 -0.0522 0.2129 -0.0063 -0.0757 0.0178 0.0008 0.3303 -0.1839 0.0246 -0.0233 0.0183 -0.0293 -0.4571 0.0494 0.1251 -0.0542 46. (0.00161) RY*( 3) C 2 s( 1.70%)p 6.05( 10.28%)d51.86( 88.03%) -0.0000 0.0004 0.1104 -0.0690 -0.0053 -0.0031 0.0032 -0.0757 -0.0013 -0.0041 0.0762 -0.0174 -0.0289 -0.0211 0.1438 -0.0738 0.2519 -0.1560 0.0348 0.7431 -0.2332 0.3899 0.2628 0.0137 0.0540 0.1222 0.0949 47. (0.00141) RY*( 4) C 2 s( 27.84%)p 1.56( 43.52%)d 1.03( 28.64%) -0.0000 0.0072 -0.3346 0.4078 0.0103 0.0314 -0.1420 0.4762 -0.0611 0.0234 -0.0162 0.2439 0.0231 0.0087 -0.3132 0.1569 0.0001 0.3868 -0.1420 0.2941 -0.0180 0.0172 0.0484 0.0697 0.0026 -0.1426 0.0441 48. (0.00097) RY*( 5) C 2 s( 3.59%)p19.00( 68.24%)d 7.84( 28.17%) 0.0000 -0.0021 0.1675 -0.0881 -0.0091 -0.0174 0.0912 -0.2123 0.0178 -0.0139 0.0795 -0.0882 0.0071 0.0237 -0.7561 0.1593 -0.1283 -0.2897 0.0331 0.2890 0.0940 -0.3121 -0.0263 0.0648 -0.0273 -0.0340 -0.0104 49. (0.00066) RY*( 6) C 2 s( 55.53%)p 0.28( 15.48%)d 0.52( 28.98%) 0.0000 0.0032 0.3546 0.6552 -0.0165 -0.0250 -0.2000 -0.0639 -0.1694 -0.0257 0.0467 0.1531 0.1970 -0.0129 0.0741 0.0909 0.0489 -0.4182 -0.0269 -0.1497 -0.0237 0.1056 -0.0463 0.2594 -0.0999 0.0254 0.0084 50. (0.00031) RY*( 7) C 2 s( 9.17%)p 6.51( 59.64%)d 3.40( 31.19%) -0.0000 0.0048 -0.2004 0.2256 0.0238 -0.0054 -0.2888 -0.0130 -0.1373 -0.0098 0.1968 -0.3388 0.0218 0.0087 -0.1024 -0.5715 0.0518 -0.0685 -0.1948 0.0250 0.1344 -0.1631 0.1240 -0.3229 -0.1007 0.2919 -0.0948 51. (0.00026) RY*( 8) C 2 s( 7.05%)p12.93( 91.09%)d 0.26( 1.87%) -0.0000 0.0088 0.1908 -0.1844 0.0018 -0.0118 -0.5717 0.2341 0.4360 -0.0204 0.5133 0.0102 -0.1758 -0.0066 0.0340 0.1904 -0.0820 -0.0602 -0.0238 -0.0428 -0.0186 0.0273 -0.0766 -0.0627 0.0252 -0.0219 0.0254 52. (0.00007) RY*( 9) C 2 s( 1.46%)p39.83( 58.02%)d27.81( 40.52%) 53. (0.00004) RY*(10) C 2 s( 17.45%)p 1.82( 31.68%)d 2.91( 50.87%) 54. (0.00000) RY*(11) C 2 s( 99.70%)p 0.00( 0.17%)d 0.00( 0.14%) 55. (0.00000) RY*(12) C 2 s( 0.90%)p99.99( 91.34%)d 8.58( 7.75%) 56. (0.00000) RY*(13) C 2 s( 7.52%)p11.15( 83.82%)d 1.15( 8.66%) 57. (0.00000) RY*(14) C 2 s( 4.06%)p 5.53( 22.46%)d18.10( 73.48%) 58. (0.00000) RY*(15) C 2 s( 4.43%)p 9.96( 44.11%)d11.62( 51.47%) 59. (0.00000) RY*(16) C 2 s( 0.44%)p12.61( 5.52%)d99.99( 94.04%) 60. (0.00001) RY*(17) C 2 s( 3.03%)p 7.51( 22.79%)d24.45( 74.18%) 61. (0.00000) RY*(18) C 2 s( 0.16%)p38.69( 6.27%)d99.99( 93.57%) 62. (0.00001) RY*(19) C 2 s( 0.73%)p99.99( 73.17%)d35.89( 26.10%) 63. (0.00001) RY*(20) C 2 s( 3.75%)p 8.38( 31.39%)d17.31( 64.86%) 64. (0.00001) RY*(21) C 2 s( 1.63%)p21.84( 35.67%)d38.38( 62.70%) 65. (0.00000) RY*(22) C 2 s( 0.76%)p 3.32( 2.52%)d99.99( 96.72%) 66. (0.00187) RY*( 1) O 3 s( 1.84%)p47.98( 88.16%)d 5.44( 10.00%) 0.0000 0.0035 0.1219 0.0591 0.0028 -0.0159 -0.5883 -0.0953 -0.0075 0.0018 0.6101 -0.0931 0.0423 -0.0010 0.3785 -0.0008 0.0171 -0.0524 -0.0152 -0.0463 -0.0244 -0.0922 -0.0031 0.2599 0.0542 -0.1232 0.0106 67. (0.00179) RY*( 2) O 3 s( 0.34%)p99.99( 91.68%)d23.61( 7.99%) 0.0000 -0.0001 0.0451 0.0367 0.0020 -0.0016 -0.1610 -0.0500 0.0050 -0.0046 0.3452 -0.0377 0.0240 0.0145 -0.8698 0.0867 -0.0532 -0.0448 -0.0201 0.1500 0.0557 0.1878 0.0079 0.1257 0.0148 0.0211 0.0084 68. (0.00032) RY*( 3) O 3 s( 49.12%)p 0.95( 46.59%)d 0.09( 4.29%) -0.0000 -0.0031 0.5313 -0.4569 0.0123 0.0168 0.4847 0.1380 0.0665 -0.0106 0.4328 0.1155 0.0356 -0.0033 0.0710 -0.0076 0.0081 -0.1432 -0.0405 -0.0127 -0.0140 -0.0148 -0.0089 -0.0817 0.0541 0.1021 -0.0038 69. (0.00013) RY*( 4) O 3 s( 4.25%)p13.50( 57.36%)d 9.04( 38.40%) 0.0000 0.0104 0.1639 -0.1245 -0.0025 -0.0206 -0.3119 0.2180 0.0214 -0.0024 -0.0940 0.1311 -0.0954 0.0056 0.0346 0.6118 -0.1309 0.1541 0.0633 0.3644 -0.0122 -0.1566 0.1378 -0.4108 0.0749 -0.0100 0.0730 70. (0.00006) RY*( 5) O 3 s( 18.05%)p 1.83( 33.00%)d 2.71( 48.94%) 71. (0.00002) RY*( 6) O 3 s( 12.61%)p 0.86( 10.81%)d 6.07( 76.58%) 72. (0.00002) RY*( 7) O 3 s( 0.31%)p99.99( 88.92%)d34.41( 10.77%) 73. (0.00001) RY*( 8) O 3 s( 1.63%)p56.04( 91.42%)d 4.26( 6.95%) 74. (0.00000) RY*( 9) O 3 s( 1.09%)p87.84( 95.94%)d 2.71( 2.96%) 75. (0.00000) RY*(10) O 3 s( 99.96%)p 0.00( 0.03%)d 0.00( 0.01%) 76. (0.00000) RY*(11) O 3 s( 0.39%)p99.99( 99.53%)d 0.22( 0.08%) 77. (0.00000) RY*(12) O 3 s( 0.06%)p99.99( 98.79%)d17.92( 1.14%) 78. (0.00000) RY*(13) O 3 s( 15.51%)p 2.33( 36.05%)d 3.12( 48.44%) 79. (0.00000) RY*(14) O 3 s( 0.33%)p 4.87( 1.59%)d99.99( 98.08%) 80. (0.00001) RY*(15) O 3 s( 0.69%)p42.05( 28.91%)d99.99( 70.40%) 81. (0.00000) RY*(16) O 3 s( 0.05%)p26.66( 1.22%)d99.99( 98.73%) 82. (0.00000) RY*(17) O 3 s( 0.19%)p73.88( 13.84%)d99.99( 85.97%) 83. (0.00000) RY*(18) O 3 s( 0.07%)p51.40( 3.39%)d99.99( 96.55%) 84. (0.00000) RY*(19) O 3 s( 87.31%)p 0.02( 2.18%)d 0.12( 10.51%) 85. (0.00000) RY*(20) O 3 s( 0.20%)p 7.02( 1.40%)d99.99( 98.40%) 86. (0.00000) RY*(21) O 3 s( 5.42%)p 1.50( 8.13%)d15.96( 86.45%) 87. (0.00000) RY*(22) O 3 s( 0.61%)p 2.19( 1.34%)d99.99( 98.04%) 88. (0.00163) RY*( 1) H 4 s( 0.01%)p99.99( 99.99%) -0.0001 0.0111 -0.0036 -0.0464 0.2336 -0.9712 89. (0.00100) RY*( 2) H 4 s( 42.61%)p 1.35( 57.39%) 0.0026 0.5998 0.2577 0.3194 0.6700 0.1518 90. (0.00071) RY*( 3) H 4 s( 72.59%)p 0.38( 27.41%) 0.0025 0.7886 -0.3224 -0.3024 -0.4205 -0.0764 91. (0.00023) RY*( 4) H 4 s( 79.13%)p 0.26( 20.87%) -0.0106 0.1261 0.8805 0.0327 -0.4423 -0.1098 92. (0.00000) RY*( 5) H 4 s( 5.78%)p16.31( 94.22%) 93. (0.00221) RY*( 1) H 5 s( 99.83%)p 0.00( 0.17%) -0.0048 0.9991 0.0000 0.0048 -0.0397 -0.0101 94. (0.00016) RY*( 2) H 5 s( 50.89%)p 0.96( 49.11%) -0.0024 -0.0232 0.7130 0.3341 -0.5888 0.1808 95. (0.00011) RY*( 3) H 5 s( 36.52%)p 1.74( 63.48%) 0.0012 0.0133 0.6042 -0.7378 0.2750 -0.1220 96. (0.00008) RY*( 4) H 5 s( 2.79%)p34.78( 97.21%) 97. (0.00004) RY*( 5) H 5 s( 10.00%)p 9.00( 90.00%) 98. (0.00189) RY*( 1) H 6 s( 99.62%)p 0.00( 0.38%) -0.0052 0.9981 0.0010 0.0283 -0.0508 -0.0206 99. (0.00017) RY*( 2) H 6 s( 35.22%)p 1.84( 64.78%) -0.0022 -0.0481 0.5915 0.4419 -0.5056 -0.4437 100. (0.00008) RY*( 3) H 6 s( 27.83%)p 2.59( 72.17%) 101. (0.00008) RY*( 4) H 6 s( 23.46%)p 3.26( 76.54%) 102. (0.00005) RY*( 5) H 6 s( 13.91%)p 6.19( 86.09%) 103. (0.00535) RY*( 1) N 7 s( 22.39%)p 3.35( 75.08%)d 0.11( 2.53%) -0.0000 -0.0028 0.4690 0.0631 0.0033 -0.0048 0.2080 0.0025 -0.0378 0.0372 -0.4578 0.1287 -0.0161 0.0368 -0.6800 0.1204 -0.0080 -0.0013 -0.0002 0.0143 0.0061 -0.0600 -0.0617 -0.0151 0.1144 -0.0647 0.0122 104. (0.00193) RY*( 2) N 7 s( 12.60%)p 6.25( 78.71%)d 0.69( 8.69%) 0.0000 -0.0053 0.3530 0.0365 0.0026 0.0111 0.4759 -0.0486 -0.0566 0.0042 -0.3189 0.1356 -0.0582 -0.0016 0.6559 0.0132 0.0327 -0.0299 -0.0282 -0.0376 -0.0296 0.1591 0.0958 0.0248 0.2014 -0.0800 -0.0297 105. (0.00077) RY*( 3) N 7 s( 7.68%)p 9.21( 70.72%)d 2.81( 21.59%) -0.0000 -0.0087 0.2086 -0.1823 -0.0044 -0.0118 -0.6002 0.5161 -0.0249 0.0139 -0.2250 0.0441 -0.0422 -0.0006 0.1429 -0.0591 0.0372 0.1780 0.1652 -0.0829 0.1132 0.0894 0.0773 -0.1883 0.2415 -0.1692 0.0298 106. (0.00059) RY*( 4) N 7 s( 37.28%)p 1.09( 40.57%)d 0.59( 22.15%) -0.0000 0.0135 0.4761 -0.3820 0.0096 -0.0045 0.0881 0.0587 -0.1125 0.0144 0.3348 -0.5020 -0.1036 0.0048 -0.0058 0.0815 -0.0056 -0.2162 -0.0323 -0.0218 -0.0314 0.0477 -0.0476 -0.2957 -0.0554 0.2769 -0.0226 107. (0.00034) RY*( 5) N 7 s( 6.81%)p 3.81( 25.94%)d 9.88( 67.25%) 0.0000 -0.0154 0.2507 0.0706 -0.0022 0.0167 0.0365 0.1056 -0.0335 0.0125 0.3215 0.0799 0.0174 -0.0228 -0.0178 -0.3638 0.0466 0.0543 0.0222 0.4769 -0.4671 -0.2498 0.1366 0.0313 0.0339 -0.3685 0.0674 108. (0.00029) RY*( 6) N 7 s( 21.82%)p 2.20( 47.90%)d 1.39( 30.28%) 0.0000 0.0037 -0.0586 0.4634 0.0015 0.0427 0.3150 0.4946 -0.0105 -0.0078 0.1490 -0.1867 0.1590 -0.0005 0.0061 0.2197 -0.0501 0.4705 0.0258 -0.0234 -0.0148 -0.0595 -0.1027 -0.2149 0.0074 0.1352 -0.0376 109. (0.00016) RY*( 7) N 7 s( 13.49%)p 2.20( 29.62%)d 4.22( 56.89%) -0.0000 0.0043 0.2059 0.3040 0.0071 -0.0047 0.0301 0.0196 0.0056 0.0058 0.1815 0.0007 0.0029 0.0034 -0.0386 -0.5040 0.0799 -0.0728 -0.1745 0.0239 0.7173 -0.0255 0.1242 0.0209 0.0005 0.0388 -0.0052 110. (0.00010) RY*( 8) N 7 s( 28.96%)p 0.76( 22.01%)d 1.69( 49.03%) -0.0000 -0.0147 0.2884 0.4541 0.0057 -0.0404 -0.2737 0.1307 0.1966 -0.0072 -0.0097 -0.1049 0.1461 -0.0030 0.1362 0.1917 0.0051 -0.4538 0.0116 -0.2709 -0.1735 -0.2235 -0.0172 0.2932 -0.2086 0.0032 -0.0314 111. (0.00005) RY*( 9) N 7 s( 2.31%)p16.28( 37.63%)d25.98( 60.06%) 112. (0.00004) RY*(10) N 7 s( 3.80%)p11.42( 43.39%)d13.89( 52.81%) 113. (0.00002) RY*(11) N 7 s( 5.08%)p10.04( 51.03%)d 8.63( 43.88%) 114. (0.00002) RY*(12) N 7 s( 9.65%)p 1.85( 17.89%)d 7.51( 72.46%) 115. (0.00000) RY*(13) N 7 s( 99.96%)p 0.00( 0.01%)d 0.00( 0.04%) 116. (0.00000) RY*(14) N 7 s( 1.67%)p 4.94( 8.26%)d53.80( 90.06%) 117. (0.00000) RY*(15) N 7 s( 8.43%)p 5.35( 45.11%)d 5.51( 46.46%) 118. (0.00000) RY*(16) N 7 s( 3.68%)p24.09( 88.60%)d 2.10( 7.72%) 119. (0.00001) RY*(17) N 7 s( 9.78%)p 5.58( 54.63%)d 3.64( 35.59%) 120. (0.00000) RY*(18) N 7 s( 0.70%)p 7.38( 5.16%)d99.99( 94.15%) 121. (0.00000) RY*(19) N 7 s( 1.53%)p39.10( 59.74%)d25.34( 38.73%) 122. (0.00000) RY*(20) N 7 s( 1.51%)p 4.22( 6.39%)d60.88( 92.10%) 123. (0.00000) RY*(21) N 7 s( 0.68%)p99.99( 91.81%)d11.08( 7.51%) 124. (0.00000) RY*(22) N 7 s( 0.19%)p 3.18( 0.61%)d99.99( 99.19%) 125. (0.00281) RY*( 1) C 8 s( 8.94%)p 8.15( 72.89%)d 2.03( 18.17%) 0.0000 -0.0038 0.2651 0.1382 0.0046 0.0003 -0.6573 -0.1240 -0.0126 0.0322 -0.5105 0.1156 -0.0664 0.0022 -0.0054 -0.0268 -0.0341 -0.1416 0.0424 -0.1239 -0.0738 0.0826 -0.0018 -0.3381 -0.1151 0.0583 -0.0355 126. (0.00129) RY*( 2) C 8 s( 3.29%)p17.90( 58.85%)d11.52( 37.87%) -0.0000 0.0092 0.1726 -0.0524 -0.0158 -0.0252 -0.3449 0.1148 0.1298 0.0170 0.3104 0.0456 -0.0647 -0.0182 0.5551 -0.1225 0.1117 -0.0409 -0.0308 0.4756 0.2116 -0.3208 0.0013 0.0082 -0.0175 -0.0213 -0.0367 127. (0.00113) RY*( 3) C 8 s( 25.23%)p 2.16( 54.53%)d 0.80( 20.24%) -0.0000 0.0134 0.1329 0.4839 -0.0167 -0.0288 -0.1066 -0.3666 0.1351 0.0114 0.5164 -0.1673 -0.2112 0.0077 0.1674 -0.0716 -0.0890 0.0351 0.0845 -0.3140 -0.1365 0.2627 0.0201 0.0361 0.0660 0.0110 0.0396 128. (0.00045) RY*( 4) C 8 s( 31.49%)p 1.48( 46.74%)d 0.69( 21.77%) 0.0000 -0.0038 -0.2658 0.4930 0.0336 0.0236 0.2126 -0.4724 -0.1087 -0.0158 -0.3612 -0.1104 0.1026 -0.0102 0.1240 -0.0997 0.0885 0.1151 0.1268 0.3173 0.0958 -0.2480 0.0011 0.0045 -0.0066 -0.0989 -0.0847 129. (0.00016) RY*( 5) C 8 s( 0.48%)p99.99( 72.37%)d56.08( 27.14%) -0.0000 0.0051 0.0519 -0.0300 0.0350 -0.0294 -0.3752 -0.1638 -0.0624 0.0119 0.2811 -0.2298 0.1896 -0.0015 -0.5234 0.3275 0.0466 0.3392 0.0476 0.1638 -0.0938 -0.3117 -0.0903 0.0370 -0.0628 -0.0084 -0.0879 130. (0.00007) RY*( 6) C 8 s( 2.17%)p16.60( 35.97%)d28.54( 61.86%) 131. (0.00003) RY*( 7) C 8 s( 12.60%)p 4.04( 50.95%)d 2.89( 36.45%) 132. (0.00000) RY*( 8) C 8 s( 0.60%)p99.99( 89.17%)d16.98( 10.23%) 133. (0.00000) RY*( 9) C 8 s( 0.95%)p94.41( 90.11%)d 9.36( 8.94%) 134. (0.00000) RY*(10) C 8 s( 77.23%)p 0.26( 20.34%)d 0.03( 2.43%) 135. (0.00001) RY*(11) C 8 s( 32.32%)p 1.96( 63.28%)d 0.14( 4.39%) 136. (0.00000) RY*(12) C 8 s( 0.77%)p99.99( 89.25%)d13.03( 9.99%) 137. (0.00000) RY*(13) C 8 s( 0.34%)p78.57( 26.68%)d99.99( 72.98%) 138. (0.00000) RY*(14) C 8 s( 1.00%)p 2.18( 2.18%)d96.84( 96.82%) 139. (0.00000) RY*(15) C 8 s( 0.47%)p99.99( 98.43%)d 2.33( 1.10%) 140. (0.00000) RY*(16) C 8 s( 99.41%)p 0.00( 0.45%)d 0.00( 0.14%) 141. (0.00000) RY*(17) C 8 s( 0.02%)p99.99( 9.23%)d99.99( 90.75%) 142. (0.00000) RY*(18) C 8 s( 0.35%)p 5.88( 2.08%)d99.99( 97.57%) 143. (0.00000) RY*(19) C 8 s( 1.04%)p 9.94( 10.30%)d85.54( 88.66%) 144. (0.00001) RY*(20) C 8 s( 0.41%)p 7.37( 2.99%)d99.99( 96.61%) 145. (0.00000) RY*(21) C 8 s( 0.44%)p 6.72( 2.99%)d99.99( 96.56%) 146. (0.00000) RY*(22) C 8 s( 0.29%)p 2.13( 0.62%)d99.99( 99.09%) 147. (0.00044) RY*( 1) H 9 s( 97.05%)p 0.03( 2.95%) -0.0021 0.9851 -0.0012 -0.1477 0.0724 -0.0499 148. (0.00015) RY*( 2) H 9 s( 10.48%)p 8.54( 89.52%) -0.0003 0.0994 0.3081 0.2037 -0.3398 0.8592 149. (0.00009) RY*( 3) H 9 s( 3.86%)p24.89( 96.14%) 150. (0.00009) RY*( 4) H 9 s( 86.43%)p 0.16( 13.57%) 151. (0.00003) RY*( 5) H 9 s( 2.23%)p43.82( 97.77%) 152. (0.00099) RY*( 1) H 10 s( 98.96%)p 0.01( 1.04%) -0.0014 0.9948 -0.0020 -0.0857 -0.0071 0.0544 153. (0.00017) RY*( 2) H 10 s( 37.81%)p 1.64( 62.19%) -0.0026 0.0527 0.6126 0.6136 0.4871 0.0900 154. (0.00011) RY*( 3) H 10 s( 45.51%)p 1.20( 54.49%) -0.0001 -0.0668 0.6713 -0.7278 0.0599 0.1078 155. (0.00008) RY*( 4) H 10 s( 9.50%)p 9.53( 90.50%) 156. (0.00003) RY*( 5) H 10 s( 8.27%)p11.09( 91.73%) 157. (0.00246) RY*( 1) H 11 s( 97.43%)p 0.03( 2.57%) -0.0042 0.9871 -0.0007 -0.1000 -0.0442 -0.1173 158. (0.00012) RY*( 2) H 11 s( 63.22%)p 0.58( 36.78%) -0.0053 0.0071 0.7951 0.0167 0.5798 -0.1771 159. (0.00011) RY*( 3) H 11 s( 3.33%)p29.06( 96.67%) 0.0001 -0.1039 0.1499 -0.9680 -0.1718 0.0151 160. (0.00008) RY*( 4) H 11 s( 10.30%)p 8.71( 89.70%) 161. (0.00004) RY*( 5) H 11 s( 25.77%)p 2.88( 74.23%) 162. (0.00140) RY*( 1) H 12 s( 95.23%)p 0.05( 4.77%) 0.0068 0.9756 -0.0209 -0.0730 0.2044 -0.0248 163. (0.00062) RY*( 2) H 12 s( 15.16%)p 5.60( 84.84%) 0.0013 0.1585 0.3556 0.0444 -0.7661 -0.5094 164. (0.00024) RY*( 3) H 12 s( 0.99%)p99.67( 99.01%) -0.0023 -0.0636 0.0767 -0.9941 -0.0421 0.0104 165. (0.00014) RY*( 4) H 12 s( 83.02%)p 0.20( 16.98%) 0.0031 -0.0617 0.9090 0.0568 0.4081 0.0066 166. (0.00002) RY*( 5) H 12 s( 5.64%)p16.73( 94.36%) 167. (0.00147) RY*( 1) H 13 s( 99.12%)p 0.01( 0.88%) -0.0036 0.9956 0.0018 -0.0888 0.0288 -0.0054 168. (0.00022) RY*( 2) H 13 s( 62.65%)p 0.60( 37.35%) -0.0028 -0.0321 0.7909 -0.1933 0.5136 0.2689 169. (0.00010) RY*( 3) H 13 s( 8.46%)p10.83( 91.54%) 170. (0.00006) RY*( 4) H 13 s( 9.24%)p 9.82( 90.76%) 171. (0.00005) RY*( 5) H 13 s( 20.56%)p 3.86( 79.44%) 172. (0.00244) RY*( 1) H 14 s( 99.59%)p 0.00( 0.41%) -0.0068 0.9979 0.0007 0.0297 0.0428 -0.0379 173. (0.00019) RY*( 2) H 14 s( 61.12%)p 0.64( 38.88%) -0.0035 -0.0245 0.7814 -0.2213 0.5565 -0.1734 174. (0.00013) RY*( 3) H 14 s( 4.70%)p20.29( 95.30%) 0.0034 -0.0377 0.2134 0.9384 -0.0118 -0.2689 175. (0.00007) RY*( 4) H 14 s( 11.44%)p 7.74( 88.56%) 176. (0.00005) RY*( 5) H 14 s( 23.19%)p 3.31( 76.81%) 177. (0.01772) BD*( 1) C 1 - C 2 ( 49.91%) 0.7065* C 1 s( 28.01%)p 2.57( 71.91%)d 0.00( 0.09%) -0.0001 -0.5286 0.0251 0.0034 0.0000 0.7030 -0.0091 -0.0087 -0.0045 -0.4690 -0.0077 0.0069 -0.0002 -0.0680 0.0001 0.0006 -0.0005 0.0235 -0.0003 0.0034 0.0002 -0.0021 0.0009 -0.0066 -0.0009 0.0159 -0.0046 ( 50.09%) -0.7078* C 2 s( 30.08%)p 2.32( 69.82%)d 0.00( 0.10%) -0.0002 -0.5481 0.0188 0.0052 -0.0004 -0.6923 -0.0030 0.0157 -0.0010 0.4618 0.0026 -0.0007 0.0038 0.0734 0.0012 -0.0004 0.0005 0.0278 -0.0030 0.0057 -0.0013 -0.0013 -0.0010 -0.0058 -0.0023 0.0101 0.0020 178. (0.01139) BD*( 1) C 1 - N 7 ( 60.20%) 0.7759* C 1 s( 24.86%)p 3.02( 75.01%)d 0.00( 0.12%) -0.0001 -0.4973 0.0359 -0.0061 0.0001 -0.7077 0.0270 0.0058 0.0018 -0.4976 0.0242 0.0009 -0.0013 -0.0170 0.0051 -0.0004 0.0023 -0.0274 -0.0053 -0.0032 -0.0006 -0.0005 -0.0017 -0.0056 -0.0017 0.0202 -0.0017 ( 39.80%) -0.6309* N 7 s( 30.91%)p 2.23( 68.90%)d 0.01( 0.19%) -0.0001 -0.5558 -0.0143 0.0025 0.0001 0.6809 -0.0241 -0.0130 0.0023 0.4727 -0.0052 -0.0061 0.0005 0.0311 0.0065 -0.0070 -0.0021 -0.0302 -0.0039 -0.0184 0.0006 -0.0036 -0.0018 0.0010 -0.0018 0.0254 -0.0007 179. (0.01967) BD*( 1) C 1 - H 13 ( 40.32%) 0.6350* C 1 s( 23.29%)p 3.29( 76.61%)d 0.00( 0.10%) -0.0000 0.4821 0.0212 0.0005 0.0001 0.0467 0.0024 -0.0014 -0.0007 -0.5683 -0.0045 -0.0026 -0.0003 0.6637 0.0181 0.0049 0.0036 -0.0080 0.0048 0.0013 -0.0001 -0.0259 -0.0007 -0.0072 -0.0037 0.0135 -0.0002 ( 59.68%) -0.7725* H 13 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0033 -0.0003 0.0008 0.0130 -0.0128 180. (0.03391) BD*( 1) C 1 - H 14 ( 40.81%) 0.6388* C 1 s( 24.10%)p 3.15( 75.80%)d 0.00( 0.09%) 0.0000 0.4903 0.0243 0.0002 0.0000 -0.0064 0.0018 -0.0017 0.0015 -0.4528 0.0005 -0.0023 0.0009 -0.7434 -0.0183 -0.0058 -0.0026 -0.0046 0.0046 0.0024 0.0000 0.0217 0.0016 -0.0043 -0.0042 0.0195 -0.0001 ( 59.19%) -0.7693* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0069 -0.0002 0.0011 0.0119 0.0147 181. (0.01006) BD*( 1) C 2 - O 3 ( 66.81%) 0.8174* C 2 s( 22.08%)p 3.52( 77.74%)d 0.01( 0.17%) -0.0000 0.4655 -0.0645 0.0055 -0.0015 -0.7155 0.0437 0.0056 0.0036 -0.5050 0.0310 0.0065 0.0071 -0.0866 0.0065 0.0013 0.0017 0.0267 0.0199 0.0046 0.0037 0.0038 0.0026 0.0127 -0.0034 -0.0190 -0.0072 ( 33.19%) -0.5761* O 3 s( 29.61%)p 2.37( 70.28%)d 0.00( 0.11%) 0.0000 0.5439 0.0167 -0.0017 -0.0001 0.6330 -0.0096 -0.0085 0.0014 0.5415 -0.0012 -0.0095 -0.0022 0.0928 0.0003 -0.0023 -0.0006 0.0225 0.0026 0.0038 0.0008 0.0092 -0.0011 -0.0062 -0.0001 -0.0210 0.0023 182. (0.02665) BD*( 1) C 2 - H 5 ( 41.26%) 0.6423* C 2 s( 24.41%)p 3.09( 75.50%)d 0.00( 0.09%) 0.0000 -0.4934 -0.0270 -0.0019 -0.0004 0.0493 0.0029 0.0037 0.0006 -0.3871 -0.0009 -0.0017 0.0004 -0.7761 -0.0164 -0.0070 -0.0023 0.0044 -0.0016 0.0001 0.0005 -0.0197 -0.0027 0.0046 0.0009 -0.0209 -0.0042 ( 58.74%) -0.7664* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0043 0.0004 -0.0005 0.0095 0.0163 183. (0.02978) BD*( 1) C 2 - H 6 ( 42.00%) 0.6481* C 2 s( 23.89%)p 3.18( 76.02%)d 0.00( 0.09%) -0.0000 -0.4881 -0.0268 -0.0010 -0.0001 0.0426 -0.0041 0.0037 -0.0005 -0.6125 -0.0056 -0.0025 -0.0004 0.6188 0.0144 0.0058 0.0023 0.0025 -0.0001 0.0026 -0.0021 0.0258 0.0039 0.0105 0.0033 -0.0088 -0.0018 ( 58.00%) -0.7616* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0047 0.0002 -0.0026 0.0140 -0.0127 184. (0.00475) BD*( 1) O 3 - H 4 ( 26.71%) 0.5168* O 3 s( 20.55%)p 3.86( 79.37%)d 0.00( 0.09%) 0.0001 -0.4532 -0.0031 -0.0096 -0.0001 0.7710 -0.0380 0.0034 0.0018 -0.4239 -0.0068 0.0003 0.0029 -0.1341 0.0009 -0.0001 0.0006 0.0202 0.0068 0.0061 0.0016 -0.0083 0.0003 0.0001 -0.0018 0.0173 -0.0006 ( 73.29%) -0.8561* H 4 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0006 -0.0017 -0.0299 0.0170 0.0056 185. (0.00526) BD*( 1) N 7 - C 8 ( 39.39%) 0.6276* N 7 s( 30.43%)p 2.28( 69.35%)d 0.01( 0.22%) 0.0000 -0.5510 -0.0261 -0.0007 0.0000 -0.7277 0.0301 0.0068 0.0024 0.4031 0.0066 -0.0091 -0.0004 -0.0112 0.0104 -0.0060 -0.0021 0.0340 0.0031 0.0169 -0.0008 0.0003 -0.0019 -0.0059 -0.0021 0.0266 -0.0006 ( 60.61%) -0.7785* C 8 s( 26.12%)p 2.83( 73.80%)d 0.00( 0.08%) -0.0002 -0.5094 0.0417 -0.0027 0.0002 0.7412 -0.0295 -0.0099 -0.0030 -0.4308 0.0399 -0.0011 -0.0024 0.0189 0.0048 -0.0022 0.0018 0.0215 -0.0017 0.0014 0.0006 0.0004 0.0009 -0.0103 0.0031 0.0147 -0.0012 186. (0.01661) BD*( 1) N 7 - H 12 ( 32.44%) 0.5696* N 7 s( 21.43%)p 3.65( 78.32%)d 0.01( 0.25%) 0.0002 -0.4628 0.0107 -0.0025 0.0003 0.0085 0.0022 -0.0010 -0.0005 -0.5964 0.0294 -0.0032 -0.0015 0.6531 -0.0061 0.0037 -0.0014 -0.0025 0.0008 -0.0003 -0.0001 0.0342 0.0043 -0.0058 0.0064 -0.0353 -0.0013 ( 67.56%) -0.8219* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0045 -0.0008 0.0013 0.0101 -0.0166 187. (0.00704) BD*( 1) C 8 - H 9 ( 40.41%) 0.6357* C 8 s( 24.33%)p 3.11( 75.61%)d 0.00( 0.05%) 0.0001 -0.4932 -0.0050 -0.0003 -0.0001 -0.6641 -0.0060 -0.0046 0.0007 -0.5609 -0.0160 -0.0008 -0.0009 0.0142 0.0028 -0.0002 0.0002 -0.0204 0.0026 -0.0001 -0.0002 0.0011 0.0005 -0.0032 -0.0020 0.0095 -0.0028 ( 59.59%) -0.7720* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0004 0.0001 0.0175 0.0134 0.0008 188. (0.01359) BD*( 1) C 8 - H 10 ( 40.54%) 0.6367* C 8 s( 24.49%)p 3.08( 75.46%)d 0.00( 0.06%) -0.0000 -0.4947 -0.0109 0.0006 -0.0001 -0.0463 0.0140 -0.0018 0.0001 0.4711 0.0052 -0.0013 0.0004 -0.7281 -0.0089 -0.0009 -0.0019 -0.0012 -0.0010 -0.0032 -0.0018 0.0179 -0.0032 0.0065 0.0003 -0.0126 0.0032 ( 59.46%) -0.7711* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0023 0.0001 0.0023 -0.0115 0.0184 189. (0.02772) BD*( 1) C 8 - H 11 ( 41.27%) 0.6424* C 8 s( 25.22%)p 2.96( 74.72%)d 0.00( 0.06%) -0.0000 -0.5021 -0.0127 0.0007 0.0000 -0.0559 0.0157 -0.0012 0.0009 0.5248 0.0022 0.0002 -0.0006 0.6844 0.0090 0.0009 0.0007 -0.0005 -0.0013 0.0043 0.0022 -0.0184 0.0038 0.0086 -0.0002 -0.0107 0.0011 ( 58.73%) -0.7664* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0067 0.0000 0.0029 -0.0143 -0.0170 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 - C 2 85.2 146.8 85.3 145.4 1.5 95.2 325.5 1.4 2. BD ( 1) C 1 - N 7 87.1 36.0 89.3 35.1 2.3 -- -- -- 3. BD ( 1) C 1 - H 13 40.7 273.2 39.9 274.7 1.2 -- -- -- 4. BD ( 1) C 1 - H 14 147.3 264.9 149.5 269.4 3.2 -- -- -- 5. BD ( 1) C 2 - O 3 96.1 218.4 95.5 214.8 3.6 83.7 40.6 2.2 6. BD ( 1) C 2 - H 5 26.9 91.9 26.1 98.3 2.9 -- -- -- 7. BD ( 1) C 2 - H 6 134.9 91.2 135.9 93.8 2.0 -- -- -- 8. BD ( 1) O 3 - H 4 80.8 148.7 81.2 149.9 1.2 -- -- -- 9. BD ( 1) N 7 - C 8 90.2 329.3 -- -- -- 91.7 150.6 2.2 10. BD ( 1) N 7 - H 12 140.0 90.6 138.6 90.9 1.4 -- -- -- 11. BD ( 1) C 8 - H 9 90.5 39.8 91.1 40.6 1.1 -- -- -- 12. BD ( 1) C 8 - H 10 33.3 277.0 32.8 274.1 1.7 -- -- -- 13. BD ( 1) C 8 - H 11 141.0 279.0 142.8 274.4 3.4 -- -- -- 19. LP ( 1) O 3 -- -- 105.3 271.1 -- -- -- -- 20. LP ( 2) O 3 -- -- 14.4 281.2 -- -- -- -- 21. LP ( 1) N 7 -- -- 33.7 94.7 -- -- -- -- 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 / 66. RY*( 1) O 3 0.90 1.49 0.033 1. BD ( 1) C 1 - C 2 /103. RY*( 1) N 7 0.83 1.24 0.029 1. BD ( 1) C 1 - C 2 /104. RY*( 2) N 7 0.52 1.72 0.027 1. BD ( 1) C 1 - C 2 /184. BD*( 1) O 3 - H 4 1.62 1.05 0.037 1. BD ( 1) C 1 - C 2 /185. BD*( 1) N 7 - C 8 2.76 0.98 0.047 2. BD ( 1) C 1 - N 7 / 44. RY*( 1) C 2 0.72 1.64 0.031 2. BD ( 1) C 1 - N 7 /125. RY*( 1) C 8 0.86 1.62 0.033 2. BD ( 1) C 1 - N 7 /127. RY*( 3) C 8 0.62 1.92 0.031 2. BD ( 1) C 1 - N 7 /181. BD*( 1) C 2 - O 3 1.75 0.99 0.037 2. BD ( 1) C 1 - N 7 /187. BD*( 1) C 8 - H 9 1.11 1.11 0.031 3. BD ( 1) C 1 - H 13 /183. BD*( 1) C 2 - H 6 2.47 0.86 0.041 3. BD ( 1) C 1 - H 13 /186. BD*( 1) N 7 - H 12 3.10 0.91 0.047 4. BD ( 1) C 1 - H 14 /103. RY*( 1) N 7 0.73 1.12 0.026 4. BD ( 1) C 1 - H 14 /181. BD*( 1) C 2 - O 3 0.60 0.78 0.019 4. BD ( 1) C 1 - H 14 /182. BD*( 1) C 2 - H 5 2.26 0.88 0.040 5. BD ( 1) C 2 - O 3 /178. BD*( 1) C 1 - N 7 1.59 1.18 0.039 6. BD ( 1) C 2 - H 5 /180. BD*( 1) C 1 - H 14 2.49 0.89 0.042 6. BD ( 1) C 2 - H 5 /181. BD*( 1) C 2 - O 3 0.54 0.79 0.019 7. BD ( 1) C 2 - H 6 / 24. RY*( 3) C 1 0.55 1.39 0.025 7. BD ( 1) C 2 - H 6 / 67. RY*( 2) O 3 0.64 1.25 0.025 7. BD ( 1) C 2 - H 6 /179. BD*( 1) C 1 - H 13 2.41 0.90 0.042 7. BD ( 1) C 2 - H 6 /181. BD*( 1) C 2 - O 3 0.53 0.79 0.018 8. BD ( 1) O 3 - H 4 / 22. RY*( 1) C 1 0.76 1.67 0.032 8. BD ( 1) O 3 - H 4 / 44. RY*( 1) C 2 1.55 1.64 0.045 8. BD ( 1) O 3 - H 4 /177. BD*( 1) C 1 - C 2 1.74 1.10 0.039 9. BD ( 1) N 7 - C 8 / 22. RY*( 1) C 1 0.78 1.66 0.032 9. BD ( 1) N 7 - C 8 / 24. RY*( 3) C 1 0.51 1.60 0.026 9. BD ( 1) N 7 - C 8 /177. BD*( 1) C 1 - C 2 1.48 1.10 0.036 10. BD ( 1) N 7 - H 12 / 23. RY*( 2) C 1 1.50 1.49 0.042 10. BD ( 1) N 7 - H 12 /126. RY*( 2) C 8 1.03 1.83 0.039 10. BD ( 1) N 7 - H 12 /179. BD*( 1) C 1 - H 13 2.28 0.99 0.042 10. BD ( 1) N 7 - H 12 /187. BD*( 1) C 8 - H 9 0.57 1.00 0.021 10. BD ( 1) N 7 - H 12 /188. BD*( 1) C 8 - H 10 2.23 0.99 0.042 11. BD ( 1) C 8 - H 9 /178. BD*( 1) C 1 - N 7 3.31 0.87 0.048 12. BD ( 1) C 8 - H 10 /186. BD*( 1) N 7 - H 12 2.76 0.92 0.045 13. BD ( 1) C 8 - H 11 /103. RY*( 1) N 7 0.64 1.13 0.024 14. CR ( 1) C 1 / 51. RY*( 8) C 2 0.59 11.63 0.074 14. CR ( 1) C 1 /185. BD*( 1) N 7 - C 8 0.65 10.42 0.073 15. CR ( 1) C 2 /181. BD*( 1) C 2 - O 3 1.38 10.37 0.107 16. CR ( 1) O 3 / 44. RY*( 1) C 2 1.50 19.85 0.154 16. CR ( 1) O 3 / 91. RY*( 4) H 4 0.85 21.01 0.119 17. CR ( 1) N 7 / 23. RY*( 2) C 1 0.94 15.03 0.106 17. CR ( 1) N 7 /128. RY*( 4) C 8 0.59 15.09 0.084 17. CR ( 1) N 7 /165. RY*( 4) H 12 0.52 16.56 0.083 18. CR ( 1) C 8 /178. BD*( 1) C 1 - N 7 0.62 10.42 0.072 19. LP ( 1) O 3 / 44. RY*( 1) C 2 1.76 1.55 0.047 19. LP ( 1) O 3 / 45. RY*( 2) C 2 1.59 1.70 0.047 19. LP ( 1) O 3 / 89. RY*( 2) H 4 1.18 2.22 0.046 19. LP ( 1) O 3 /177. BD*( 1) C 1 - C 2 1.11 1.00 0.030 19. LP ( 1) O 3 /178. BD*( 1) C 1 - N 7 0.53 0.98 0.020 19. LP ( 1) O 3 /182. BD*( 1) C 2 - H 5 0.94 1.00 0.027 20. LP ( 2) O 3 / 46. RY*( 3) C 2 1.14 1.88 0.042 20. LP ( 2) O 3 / 88. RY*( 1) H 4 2.07 1.96 0.057 20. LP ( 2) O 3 /182. BD*( 1) C 2 - H 5 5.51 0.68 0.055 20. LP ( 2) O 3 /183. BD*( 1) C 2 - H 6 7.04 0.67 0.062 21. LP ( 1) N 7 /125. RY*( 1) C 8 0.68 1.20 0.026 21. LP ( 1) N 7 /163. RY*( 2) H 12 0.84 2.28 0.040 21. LP ( 1) N 7 /177. BD*( 1) C 1 - C 2 1.32 0.68 0.027 21. LP ( 1) N 7 /179. BD*( 1) C 1 - H 13 1.45 0.69 0.029 21. LP ( 1) N 7 /180. BD*( 1) C 1 - H 14 7.63 0.68 0.065 21. LP ( 1) N 7 /187. BD*( 1) C 8 - H 9 1.01 0.69 0.024 21. LP ( 1) N 7 /188. BD*( 1) C 8 - H 10 2.25 0.69 0.036 21. LP ( 1) N 7 /189. BD*( 1) C 8 - H 11 7.67 0.67 0.065 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H9NO) 1. BD ( 1) C 1 - C 2 1.98484 -0.61622 185(v),184(v),66(v),103(v) 104(v) 2. BD ( 1) C 1 - N 7 1.98782 -0.71109 181(v),187(v),125(v),44(v) 127(v) 3. BD ( 1) C 1 - H 13 1.97923 -0.49412 186(v),183(v) 4. BD ( 1) C 1 - H 14 1.98618 -0.49470 182(v),103(v),181(v) 5. BD ( 1) C 2 - O 3 1.99441 -0.81507 178(v) 6. BD ( 1) C 2 - H 5 1.98754 -0.50647 180(v),181(g) 7. BD ( 1) C 2 - H 6 1.98751 -0.50833 179(v),67(v),24(v),181(g) 8. BD ( 1) O 3 - H 4 1.98921 -0.71676 177(v),44(v),22(r) 9. BD ( 1) N 7 - C 8 1.99131 -0.71125 177(v),22(v),24(v) 10. BD ( 1) N 7 - H 12 1.98063 -0.59632 179(v),188(v),23(v),126(v) 187(v) 11. BD ( 1) C 8 - H 9 1.99059 -0.50615 178(v) 12. BD ( 1) C 8 - H 10 1.99073 -0.50425 186(v) 13. BD ( 1) C 8 - H 11 1.99611 -0.50547 103(v) 14. CR ( 1) C 1 1.99930 -10.05580 185(v),51(v) 15. CR ( 1) C 2 1.99923 -10.09272 181(g) 16. CR ( 1) O 3 1.99978 -18.92618 44(v),91(v) 17. CR ( 1) N 7 1.99947 -14.13752 23(v),128(v),165(v) 18. CR ( 1) C 8 1.99938 -10.05330 178(v) 19. LP ( 1) O 3 1.98383 -0.61768 44(v),45(v),89(v),177(v) 182(v),178(r) 20. LP ( 2) O 3 1.96206 -0.30369 183(v),182(v),88(v),46(v) 21. LP ( 1) N 7 1.92120 -0.29268 189(v),180(v),188(v),179(v) 177(v),187(v),163(v),125(v) 22. RY*( 1) C 1 0.00447 0.95314 23. RY*( 2) C 1 0.00351 0.89429 24. RY*( 3) C 1 0.00168 0.88470 25. RY*( 4) C 1 0.00114 1.30170 26. RY*( 5) C 1 0.00087 0.81854 27. RY*( 6) C 1 0.00045 2.05279 28. RY*( 7) C 1 0.00033 1.38943 29. RY*( 8) C 1 0.00016 2.30949 30. RY*( 9) C 1 0.00012 1.43776 31. RY*( 10) C 1 0.00009 1.41505 32. RY*( 11) C 1 0.00005 2.15286 33. RY*( 12) C 1 0.00004 2.68583 34. RY*( 13) C 1 0.00001 1.19234 35. RY*( 14) C 1 0.00001 2.17914 36. RY*( 15) C 1 0.00001 2.28127 37. RY*( 16) C 1 0.00000 23.13186 38. RY*( 17) C 1 0.00000 0.63483 39. RY*( 18) C 1 0.00000 2.57215 40. RY*( 19) C 1 0.00000 3.09209 41. RY*( 20) C 1 0.00000 3.01719 42. RY*( 21) C 1 0.00000 2.06046 43. RY*( 22) C 1 0.00000 2.91464 44. RY*( 1) C 2 0.00377 0.92758 45. RY*( 2) C 2 0.00292 1.08709 46. RY*( 3) C 2 0.00161 1.57704 47. RY*( 4) C 2 0.00141 0.96400 48. RY*( 5) C 2 0.00097 1.04116 49. RY*( 6) C 2 0.00066 1.14576 50. RY*( 7) C 2 0.00031 1.10294 51. RY*( 8) C 2 0.00026 1.57490 52. RY*( 9) C 2 0.00007 1.44926 53. RY*( 10) C 2 0.00004 1.47032 54. RY*( 11) C 2 0.00000 23.04669 55. RY*( 12) C 2 0.00000 3.09690 56. RY*( 13) C 2 0.00000 2.36586 57. RY*( 14) C 2 0.00000 2.60700 58. RY*( 15) C 2 0.00000 1.49399 59. RY*( 16) C 2 0.00000 2.87418 60. RY*( 17) C 2 0.00001 1.74471 61. RY*( 18) C 2 0.00000 2.48431 62. RY*( 19) C 2 0.00001 0.74856 63. RY*( 20) C 2 0.00001 2.80951 64. RY*( 21) C 2 0.00001 1.42911 65. RY*( 22) C 2 0.00000 3.09083 66. RY*( 1) O 3 0.00187 0.86939 67. RY*( 2) O 3 0.00179 0.73858 68. RY*( 3) O 3 0.00032 0.69870 69. RY*( 4) O 3 0.00013 1.48751 70. RY*( 5) O 3 0.00006 1.58810 71. RY*( 6) O 3 0.00002 1.95261 72. RY*( 7) O 3 0.00002 1.48114 73. RY*( 8) O 3 0.00001 1.01143 74. RY*( 9) O 3 0.00000 4.61579 75. RY*( 10) O 3 0.00000 49.39498 76. RY*( 11) O 3 0.00000 5.33380 77. RY*( 12) O 3 0.00000 4.94759 78. RY*( 13) O 3 0.00000 1.60577 79. RY*( 14) O 3 0.00000 7.09910 80. RY*( 15) O 3 0.00001 1.85118 81. RY*( 16) O 3 0.00000 6.77439 82. RY*( 17) O 3 0.00000 1.83967 83. RY*( 18) O 3 0.00000 6.63276 84. RY*( 19) O 3 0.00000 2.40357 85. RY*( 20) O 3 0.00000 6.92279 86. RY*( 21) O 3 0.00000 1.92057 87. RY*( 22) O 3 0.00000 6.78003 88. RY*( 1) H 4 0.00163 1.65722 89. RY*( 2) H 4 0.00100 1.60177 90. RY*( 3) H 4 0.00071 0.84911 91. RY*( 4) H 4 0.00023 2.08738 92. RY*( 5) H 4 0.00000 2.63970 93. RY*( 1) H 5 0.00221 0.69300 94. RY*( 2) H 5 0.00016 2.05520 95. RY*( 3) H 5 0.00011 2.15406 96. RY*( 4) H 5 0.00008 2.48245 97. RY*( 5) H 5 0.00004 2.46601 98. RY*( 1) H 6 0.00189 0.65608 99. RY*( 2) H 6 0.00017 2.03956 100. RY*( 3) H 6 0.00008 2.20956 101. RY*( 4) H 6 0.00008 2.31562 102. RY*( 5) H 6 0.00005 2.58916 103. RY*( 1) N 7 0.00535 0.62694 104. RY*( 2) N 7 0.00193 1.10831 105. RY*( 3) N 7 0.00077 1.41161 106. RY*( 4) N 7 0.00059 1.10008 107. RY*( 5) N 7 0.00034 1.60812 108. RY*( 6) N 7 0.00029 1.23286 109. RY*( 7) N 7 0.00016 3.16959 110. RY*( 8) N 7 0.00010 1.82009 111. RY*( 9) N 7 0.00005 1.46816 112. RY*( 10) N 7 0.00004 2.73164 113. RY*( 11) N 7 0.00002 1.36230 114. RY*( 12) N 7 0.00002 2.13290 115. RY*( 13) N 7 0.00000 35.01859 116. RY*( 14) N 7 0.00000 4.33887 117. RY*( 15) N 7 0.00000 1.08222 118. RY*( 16) N 7 0.00000 3.89877 119. RY*( 17) N 7 0.00001 1.41231 120. RY*( 18) N 7 0.00000 4.78393 121. RY*( 19) N 7 0.00000 2.99917 122. RY*( 20) N 7 0.00000 4.22806 123. RY*( 21) N 7 0.00000 3.84709 124. RY*( 22) N 7 0.00000 4.97879 125. RY*( 1) C 8 0.00281 0.90688 126. RY*( 2) C 8 0.00129 1.23749 127. RY*( 3) C 8 0.00113 1.21374 128. RY*( 4) C 8 0.00045 0.95070 129. RY*( 5) C 8 0.00016 1.21220 130. RY*( 6) C 8 0.00007 1.60936 131. RY*( 7) C 8 0.00003 1.59367 132. RY*( 8) C 8 0.00000 0.48691 133. RY*( 9) C 8 0.00000 2.41481 134. RY*( 10) C 8 0.00000 0.75356 135. RY*( 11) C 8 0.00001 0.54008 136. RY*( 12) C 8 0.00000 2.76605 137. RY*( 13) C 8 0.00000 2.55103 138. RY*( 14) C 8 0.00000 2.40598 139. RY*( 15) C 8 0.00000 2.72907 140. RY*( 16) C 8 0.00000 23.14121 141. RY*( 17) C 8 0.00000 2.80446 142. RY*( 18) C 8 0.00000 2.56367 143. RY*( 19) C 8 0.00000 2.49330 144. RY*( 20) C 8 0.00001 2.45552 145. RY*( 21) C 8 0.00000 2.69939 146. RY*( 22) C 8 0.00000 2.48058 147. RY*( 1) H 9 0.00044 0.61388 148. RY*( 2) H 9 0.00015 1.88005 149. RY*( 3) H 9 0.00009 1.93955 150. RY*( 4) H 9 0.00009 2.06738 151. RY*( 5) H 9 0.00003 2.74879 152. RY*( 1) H 10 0.00099 0.60000 153. RY*( 2) H 10 0.00017 2.01180 154. RY*( 3) H 10 0.00011 1.92684 155. RY*( 4) H 10 0.00008 2.05473 156. RY*( 5) H 10 0.00003 2.71916 157. RY*( 1) H 11 0.00246 0.56717 158. RY*( 2) H 11 0.00012 2.05622 159. RY*( 3) H 11 0.00011 1.84365 160. RY*( 4) H 11 0.00008 2.16558 161. RY*( 5) H 11 0.00004 2.65068 162. RY*( 1) H 12 0.00140 0.85569 163. RY*( 2) H 12 0.00062 1.98858 164. RY*( 3) H 12 0.00024 2.16139 165. RY*( 4) H 12 0.00014 2.42724 166. RY*( 5) H 12 0.00002 2.62341 167. RY*( 1) H 13 0.00147 0.77450 168. RY*( 2) H 13 0.00022 2.04470 169. RY*( 3) H 13 0.00010 2.32175 170. RY*( 4) H 13 0.00006 2.42217 171. RY*( 5) H 13 0.00005 2.54939 172. RY*( 1) H 14 0.00244 0.71036 173. RY*( 2) H 14 0.00019 2.08475 174. RY*( 3) H 14 0.00013 2.25200 175. RY*( 4) H 14 0.00007 2.39060 176. RY*( 5) H 14 0.00005 2.65485 177. BD*( 1) C 1 - C 2 0.01772 0.38685 178. BD*( 1) C 1 - N 7 0.01139 0.36497 179. BD*( 1) C 1 - H 13 0.01967 0.39597 180. BD*( 1) C 1 - H 14 0.03391 0.38554 181. BD*( 1) C 2 - O 3 0.01006 0.28114 182. BD*( 1) C 2 - H 5 0.02665 0.38041 183. BD*( 1) C 2 - H 6 0.02978 0.36791 184. BD*( 1) O 3 - H 4 0.00475 0.43227 185. BD*( 1) N 7 - C 8 0.00526 0.36310 186. BD*( 1) N 7 - H 12 0.01661 0.41510 187. BD*( 1) C 8 - H 9 0.00704 0.39900 188. BD*( 1) C 8 - H 10 0.01359 0.39512 189. BD*( 1) C 8 - H 11 0.02772 0.38208 ------------------------------- Total Lewis 41.71036 ( 99.3104%) Valence non-Lewis 0.22416 ( 0.5337%) Rydberg non-Lewis 0.06548 ( 0.1559%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C3H9N1O1\ANZOVINO\22-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C3H9ON 2 -methylaminoethanol conformer 1\\0,1\C\C,1,1.519253317\O,2,1.427663506 ,1,107.732394\H,3,0.962128851,2,108.9334443,1,175.105386,0\H,2,1.09509 0824,1,109.5217423,3,121.1715921,0\H,2,1.099018311,1,109.823793,3,-120 .3629235,0\N,1,1.458645232,2,110.5082331,3,176.8491596,0\C,7,1.4587177 98,1,113.304622,2,175.2326039,0\H,8,1.091291412,7,109.5558964,1,176.34 12645,0\H,8,1.092692426,7,109.4165611,1,-65.79981881,0\H,8,1.102066816 ,7,113.8823385,1,54.79667461,0\H,7,1.01497832,1,109.4724522,2,-62.4654 7387,0\H,1,1.09370548,2,108.7949887,3,-64.30035189,0\H,1,1.102351395,2 ,108.8930007,3,51.73721443,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-2 49.7788596\RMSD=6.333e-09\Dipole=-0.3566336,-0.278123,0.2279134\Quadru pole=-4.000788,-0.411436,4.412224,1.7590395,0.6668136,0.2243124\PG=C01 [X(C3H9N1O1)]\\@ The archive entry for this job was punched. At the touch of love, everyone becomes a poet. -- Plato Job cpu time: 0 days 0 hours 1 minutes 21.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 21.8 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 22 17:31:31 2026.