Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/612872/Gau-20009.inp" -scrdir="/scratch/webmo-13362/612872/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 20010. 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 17-Jun-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2,172=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=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; -------------------- C4H9ON butyramide C1 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 C 1 B8 2 A7 3 D6 0 N 9 B9 1 A8 2 D7 0 H 10 B10 9 A9 1 D8 0 H 10 B11 9 A10 1 D9 0 O 9 B12 1 A11 2 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.53039 B2 1.52843 B3 1.0922 B4 1.09375 B5 1.09394 B6 1.09453 B7 1.09139 B8 1.52339 B9 1.36618 B10 1.00524 B11 1.00798 B12 1.2177 B13 1.09657 B14 1.09475 A1 112.60434 A2 111.05082 A3 111.22549 A4 111.60912 A5 109.11632 A6 108.41339 A7 112.7609 A8 115.57202 A9 122.21155 A10 118.26984 A11 122.70804 A12 109.5471 A13 110.56378 D1 179.78459 D2 -60.38669 D3 59.76828 D4 122.19488 D5 -122.53207 D6 174.68042 D7 142.62761 D8 2.77524 D9 174.66464 D10 -38.10802 D11 56.19605 D12 -60.94303 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 1.530393 3 6 0 1.411020 0.000000 2.117869 4 1 0 1.381413 0.003832 3.209659 5 1 0 1.970227 -0.886379 1.804966 6 1 0 1.979771 0.878735 1.799969 7 1 0 -0.551007 0.875158 1.888836 8 1 0 -0.556869 -0.873030 1.875130 9 6 0 -1.398708 -0.130236 -0.589378 10 7 0 -1.632231 0.599288 -1.720626 11 1 0 -0.915949 1.151316 -2.159616 12 1 0 -2.515849 0.481062 -2.191014 13 8 0 -2.254795 -0.845020 -0.100513 14 1 0 0.574917 -0.858673 -0.366891 15 1 0 0.497817 0.895984 -0.384530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530393 0.000000 3 C 2.544867 1.528433 0.000000 4 H 3.494314 2.174455 1.092198 0.000000 5 H 2.815203 2.177809 1.093749 1.764183 0.000000 6 H 2.816301 2.182736 1.093944 1.763722 1.765147 7 H 2.153419 1.094528 2.160535 2.497605 3.076795 8 H 2.142055 1.091388 2.166493 2.511333 2.528105 9 C 1.523388 2.542985 3.903937 4.709536 4.201709 10 N 2.446196 3.686793 4.935035 5.808987 5.254970 11 H 2.613127 3.972487 5.003718 5.951782 5.310379 12 H 3.370677 4.517719 5.849633 6.677101 6.161383 13 O 2.410033 2.908266 4.367320 4.989970 4.635016 14 H 1.096566 2.160447 2.758699 3.766439 2.581593 15 H 1.094747 2.171989 2.810468 3.807213 3.184133 6 7 8 9 10 6 H 0.000000 7 H 2.532340 0.000000 8 H 3.083645 1.748252 0.000000 9 C 4.259239 2.805523 2.708180 0.000000 10 N 5.051656 3.778011 4.031573 1.366184 0.000000 11 H 4.913024 4.074237 4.528365 2.083526 1.005240 12 H 6.024673 4.545448 4.712186 2.046198 1.007980 13 O 4.951233 3.133595 2.605169 1.217698 2.257958 14 H 3.112472 3.059768 2.511534 2.115494 2.971489 15 H 2.639795 2.503729 3.057423 2.166079 2.531854 11 12 13 14 15 11 H 0.000000 12 H 1.734909 0.000000 13 O 3.165086 2.489345 0.000000 14 H 3.078408 3.830816 2.842254 0.000000 15 H 2.283607 3.538041 3.269347 1.756438 0.000000 Stoichiometry C4H9NO Framework group C1[X(C4H9NO)] Deg. of freedom 39 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 0.221687 -0.496827 0.293982 2 6 0 1.343352 0.349902 -0.311839 3 6 0 2.733527 -0.187385 0.027047 4 1 0 3.513525 0.432601 -0.420298 5 1 0 2.900320 -0.200532 1.107924 6 1 0 2.871632 -1.208253 -0.341013 7 1 0 1.215714 0.389586 -1.398175 8 1 0 1.232895 1.375128 0.045707 9 6 0 -1.159183 0.105602 0.068174 10 7 0 -2.160142 -0.790515 -0.179847 11 1 0 -2.004621 -1.783612 -0.170957 12 1 0 -3.103717 -0.443839 -0.254053 13 8 0 -1.370321 1.303859 0.117062 14 1 0 0.359100 -0.565128 1.379758 15 1 0 0.262410 -1.520973 -0.090645 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5642764 1.8208980 1.5810564 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 0.4563240000D+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 **** 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 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 **** 8 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 **** 9 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 **** 10 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 **** 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 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 **** 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 **** 15 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 228 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 324 primitive gaussians, 228 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.5083011900 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 216 RedAO= T EigKep= 2.20D-05 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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) = -287.943124288 A.U. after 12 cycles NFock= 12 Conv=0.55D-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) (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) (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 -- -19.08967 -14.34100 -10.27673 -10.18264 -10.16928 Alpha occ. eigenvalues -- -10.16172 -1.04232 -0.91308 -0.79876 -0.71394 Alpha occ. eigenvalues -- -0.61875 -0.58172 -0.54562 -0.48950 -0.46939 Alpha occ. eigenvalues -- -0.43357 -0.42630 -0.40534 -0.37895 -0.36142 Alpha occ. eigenvalues -- -0.34651 -0.33710 -0.28128 -0.26071 Alpha virt. eigenvalues -- -0.00896 0.00897 0.01538 0.02907 0.03666 Alpha virt. eigenvalues -- 0.04440 0.05831 0.06881 0.07296 0.07456 Alpha virt. eigenvalues -- 0.07977 0.09079 0.10778 0.11026 0.12271 Alpha virt. eigenvalues -- 0.13269 0.14173 0.16113 0.16657 0.17522 Alpha virt. eigenvalues -- 0.17907 0.18625 0.18990 0.20444 0.22058 Alpha virt. eigenvalues -- 0.22388 0.23597 0.24791 0.25042 0.26156 Alpha virt. eigenvalues -- 0.26513 0.28061 0.28644 0.29666 0.30235 Alpha virt. eigenvalues -- 0.31737 0.36135 0.37674 0.39746 0.42645 Alpha virt. eigenvalues -- 0.43349 0.44181 0.45075 0.49088 0.51847 Alpha virt. eigenvalues -- 0.53397 0.53711 0.56307 0.57243 0.58462 Alpha virt. eigenvalues -- 0.60120 0.61336 0.62039 0.63400 0.66097 Alpha virt. eigenvalues -- 0.67161 0.67932 0.69196 0.69774 0.71232 Alpha virt. eigenvalues -- 0.72485 0.74274 0.77956 0.78966 0.79895 Alpha virt. eigenvalues -- 0.80168 0.86263 0.86743 0.89707 0.90584 Alpha virt. eigenvalues -- 0.94631 0.96085 0.96391 0.99772 1.04880 Alpha virt. eigenvalues -- 1.08195 1.11018 1.12871 1.14051 1.16127 Alpha virt. eigenvalues -- 1.17688 1.20228 1.21837 1.22533 1.24837 Alpha virt. eigenvalues -- 1.27076 1.28279 1.33593 1.34013 1.36331 Alpha virt. eigenvalues -- 1.41369 1.44023 1.47114 1.47607 1.53329 Alpha virt. eigenvalues -- 1.59560 1.69751 1.70819 1.73564 1.73637 Alpha virt. eigenvalues -- 1.74855 1.77017 1.79117 1.81731 1.82964 Alpha virt. eigenvalues -- 1.85331 1.88308 1.94840 1.99602 2.04292 Alpha virt. eigenvalues -- 2.06545 2.12361 2.17309 2.18671 2.21124 Alpha virt. eigenvalues -- 2.23944 2.28731 2.29777 2.33588 2.34055 Alpha virt. eigenvalues -- 2.37961 2.41048 2.43112 2.46393 2.47298 Alpha virt. eigenvalues -- 2.51906 2.55897 2.62621 2.64597 2.65585 Alpha virt. eigenvalues -- 2.67737 2.71977 2.74759 2.78318 2.81377 Alpha virt. eigenvalues -- 2.86428 2.90290 2.90950 2.96131 3.05786 Alpha virt. eigenvalues -- 3.19117 3.23591 3.26074 3.28981 3.32199 Alpha virt. eigenvalues -- 3.35493 3.37369 3.39353 3.40327 3.42886 Alpha virt. eigenvalues -- 3.43981 3.49890 3.52143 3.54990 3.56365 Alpha virt. eigenvalues -- 3.57438 3.61516 3.63644 3.65502 3.67382 Alpha virt. eigenvalues -- 3.75346 3.79517 3.89965 3.95140 4.21932 Alpha virt. eigenvalues -- 4.22660 4.23845 4.28016 4.32821 4.43317 Alpha virt. eigenvalues -- 4.54489 4.83420 4.91060 4.93164 4.97090 Alpha virt. eigenvalues -- 5.06930 5.09106 5.22274 5.34381 5.52725 Alpha virt. eigenvalues -- 6.09075 6.85133 6.87875 7.08172 7.23687 Alpha virt. eigenvalues -- 7.30130 23.89296 23.97595 24.00640 24.08747 Alpha virt. eigenvalues -- 35.62535 50.05545 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.08967 -14.34100 -10.27673 -10.18264 -10.16928 1 1 C 1S -0.00001 -0.00001 0.00070 0.56294 -0.00478 2 2S 0.00005 0.00007 0.00053 0.46307 -0.00397 3 2PX -0.00005 -0.00010 -0.00039 -0.00013 0.00034 4 2PY 0.00014 0.00003 0.00018 0.00016 0.00027 5 2PZ 0.00004 0.00004 -0.00014 -0.00015 -0.00019 6 3S -0.00046 -0.00060 0.00043 0.02122 0.00019 7 3PX 0.00050 0.00078 0.00055 -0.00036 -0.00040 8 3PY -0.00071 -0.00038 -0.00032 -0.00096 -0.00042 9 3PZ -0.00014 -0.00015 0.00054 0.00100 0.00030 10 4S 0.00315 0.00013 0.00717 -0.01508 0.00917 11 4PX -0.00227 0.00019 -0.00180 0.00082 -0.00166 12 4PY -0.00311 0.00221 0.00018 -0.00447 0.00103 13 4PZ -0.00240 0.00097 -0.00020 0.00246 -0.00055 14 5S 0.00710 -0.00404 0.03282 0.00223 0.00604 15 5PX -0.00074 0.00076 -0.00784 -0.00023 0.00252 16 5PY 0.00138 0.00006 0.00360 0.00242 0.00119 17 5PZ -0.00019 0.00177 -0.00200 -0.00099 -0.00071 18 6D 0 0.00004 0.00014 -0.00007 -0.00005 0.00000 19 6D+1 -0.00006 -0.00006 0.00006 0.00006 -0.00008 20 6D-1 0.00001 -0.00001 -0.00002 -0.00001 -0.00004 21 6D+2 -0.00012 -0.00000 0.00004 -0.00005 -0.00005 22 6D-2 0.00001 0.00005 -0.00009 -0.00005 0.00012 23 7D 0 -0.00011 -0.00089 0.00137 0.00198 0.00019 24 7D+1 0.00026 0.00010 -0.00040 0.00030 0.00102 25 7D-1 0.00016 0.00040 0.00026 0.00111 0.00059 26 7D+2 0.00074 -0.00104 -0.00060 -0.00110 0.00038 27 7D-2 0.00100 -0.00028 0.00062 -0.00038 -0.00149 28 2 C 1S 0.00000 -0.00000 -0.00003 0.00477 0.56291 29 2S -0.00002 0.00002 0.00003 0.00389 0.46308 30 2PX 0.00003 -0.00005 -0.00008 -0.00030 0.00006 31 2PY -0.00006 0.00004 -0.00000 -0.00028 -0.00047 32 2PZ 0.00003 0.00002 -0.00004 0.00016 0.00023 33 3S 0.00025 -0.00020 -0.00028 0.00048 0.02029 34 3PX -0.00015 0.00026 0.00041 0.00022 -0.00070 35 3PY 0.00036 -0.00020 0.00002 0.00047 0.00181 36 3PZ -0.00010 -0.00005 0.00014 -0.00020 -0.00107 37 4S -0.00061 0.00063 -0.00158 0.00883 -0.01258 38 4PX 0.00077 -0.00080 -0.00022 0.00059 -0.00042 39 4PY 0.00098 -0.00017 0.00057 -0.00129 0.00346 40 4PZ 0.00153 -0.00103 -0.00002 0.00122 -0.00243 41 5S 0.00118 0.00707 -0.00853 -0.00086 -0.00164 42 5PX -0.00122 -0.00096 -0.00031 0.00039 0.00436 43 5PY -0.00006 -0.00127 0.00107 0.00020 -0.00153 44 5PZ -0.00021 -0.00012 -0.00133 -0.00012 0.00064 45 6D 0 -0.00005 0.00006 0.00010 0.00000 0.00006 46 6D+1 0.00006 -0.00003 0.00003 -0.00007 0.00001 47 6D-1 0.00001 -0.00002 0.00004 -0.00004 0.00001 48 6D+2 0.00005 -0.00004 -0.00012 -0.00004 -0.00012 49 6D-2 -0.00001 0.00001 0.00006 0.00012 -0.00003 50 7D 0 0.00004 -0.00041 -0.00065 0.00024 0.00152 51 7D+1 -0.00028 0.00044 -0.00019 0.00078 0.00021 52 7D-1 0.00034 0.00007 -0.00035 0.00051 0.00141 53 7D+2 -0.00036 0.00012 0.00057 0.00015 -0.00161 54 7D-2 0.00000 0.00009 -0.00058 -0.00153 -0.00025 55 3 C 1S 0.00000 -0.00000 -0.00002 -0.00010 0.00869 56 2S -0.00002 0.00001 0.00003 -0.00004 0.00708 57 2PX 0.00003 -0.00002 -0.00007 -0.00016 -0.00038 58 2PY -0.00003 0.00001 0.00001 -0.00004 0.00013 59 2PZ -0.00001 -0.00000 -0.00002 0.00004 -0.00008 60 3S 0.00010 -0.00013 -0.00055 -0.00021 0.00101 61 3PX -0.00022 0.00020 0.00061 0.00110 0.00054 62 3PY 0.00016 -0.00006 -0.00017 0.00024 -0.00000 63 3PZ 0.00003 0.00003 0.00015 -0.00022 -0.00001 64 4S -0.00014 0.00048 0.00143 -0.00338 0.00544 65 4PX -0.00022 0.00001 -0.00122 0.00181 -0.00107 66 4PY -0.00048 0.00026 -0.00024 0.00002 0.00044 67 4PZ -0.00011 0.00036 0.00029 0.00000 -0.00024 68 5S 0.00009 -0.00256 0.00548 0.00044 -0.00935 69 5PX 0.00018 0.00078 -0.00150 -0.00042 0.00248 70 5PY 0.00003 0.00005 -0.00001 -0.00053 -0.00021 71 5PZ -0.00001 0.00015 0.00034 0.00038 0.00018 72 6D 0 -0.00002 0.00001 0.00006 0.00007 -0.00001 73 6D+1 -0.00001 0.00001 -0.00002 0.00001 0.00002 74 6D-1 -0.00000 0.00001 -0.00001 0.00007 -0.00001 75 6D+2 0.00000 -0.00002 -0.00009 -0.00006 0.00001 76 6D-2 -0.00004 0.00002 0.00003 -0.00002 -0.00003 77 7D 0 0.00005 0.00017 -0.00011 -0.00038 0.00024 78 7D+1 0.00006 -0.00010 -0.00017 -0.00061 -0.00070 79 7D-1 -0.00004 -0.00008 0.00026 -0.00076 -0.00017 80 7D+2 0.00019 0.00007 0.00011 -0.00003 -0.00049 81 7D-2 0.00004 0.00009 0.00000 0.00082 0.00104 82 4 H 1S -0.00002 0.00001 0.00001 -0.00011 -0.00008 83 2S 0.00015 -0.00023 -0.00012 -0.00146 -0.00178 84 3S 0.00021 0.00014 0.00056 0.00055 0.00016 85 4PX -0.00003 0.00002 -0.00000 0.00025 0.00030 86 4PY 0.00001 0.00005 0.00008 0.00018 0.00022 87 4PZ 0.00003 -0.00001 -0.00006 -0.00015 -0.00016 88 5 H 1S -0.00002 -0.00001 0.00006 0.00005 -0.00001 89 2S -0.00000 -0.00026 -0.00041 0.00069 -0.00081 90 3S -0.00003 -0.00032 -0.00018 -0.00056 0.00063 91 4PX 0.00002 0.00003 0.00010 0.00011 -0.00000 92 4PY 0.00001 0.00002 -0.00004 0.00013 0.00005 93 4PZ 0.00000 0.00005 0.00008 -0.00010 0.00016 94 6 H 1S 0.00005 0.00002 0.00006 0.00005 -0.00001 95 2S 0.00001 0.00008 -0.00062 0.00057 -0.00081 96 3S -0.00008 0.00016 0.00019 -0.00025 0.00068 97 4PX 0.00001 -0.00000 0.00004 0.00010 -0.00000 98 4PY 0.00005 0.00000 -0.00011 0.00012 -0.00013 99 4PZ 0.00002 0.00001 -0.00003 -0.00012 -0.00010 100 7 H 1S -0.00008 0.00002 0.00012 -0.00006 0.00007 101 2S 0.00088 -0.00016 0.00049 -0.00099 -0.00441 102 3S 0.00001 -0.00092 -0.00003 0.00019 0.00328 103 4PX -0.00009 0.00015 0.00009 -0.00010 -0.00030 104 4PY 0.00002 0.00002 -0.00015 -0.00002 0.00003 105 4PZ 0.00006 -0.00004 0.00007 -0.00021 -0.00231 106 8 H 1S 0.00003 0.00003 0.00003 -0.00008 0.00006 107 2S -0.00087 -0.00005 0.00007 -0.00107 -0.00460 108 3S -0.00020 -0.00003 -0.00009 -0.00022 0.00364 109 4PX -0.00002 -0.00003 0.00024 -0.00001 -0.00027 110 4PY 0.00016 -0.00002 -0.00003 0.00021 0.00222 111 4PZ -0.00004 0.00007 0.00010 0.00007 0.00083 112 9 C 1S 0.00000 0.00001 0.56306 -0.00071 0.00003 113 2S -0.00002 0.00000 0.46302 -0.00063 0.00007 114 2PX -0.00000 -0.00030 -0.00032 0.00041 0.00014 115 2PY 0.00028 -0.00027 -0.00038 -0.00019 -0.00002 116 2PZ 0.00000 -0.00007 -0.00007 0.00009 0.00003 117 3S 0.00098 0.00067 0.02189 0.00065 -0.00030 118 3PX -0.00040 0.00014 -0.00174 -0.00043 -0.00101 119 3PY 0.00039 0.00025 0.00383 0.00016 0.00022 120 3PZ 0.00000 0.00000 -0.00009 -0.00013 -0.00015 121 4S 0.00950 0.00506 0.00371 0.00371 -0.00199 122 4PX -0.00199 -0.00539 -0.00841 0.00345 -0.00244 123 4PY 0.01305 -0.00595 0.00668 -0.00224 0.00257 124 4PZ 0.00091 -0.00147 -0.00106 -0.00006 -0.00014 125 5S -0.00938 -0.00287 -0.03330 -0.00372 0.00285 126 5PX -0.00346 -0.00131 -0.00858 -0.00285 0.00028 127 5PY 0.00003 0.00005 0.00763 -0.00092 0.00073 128 5PZ 0.00005 -0.00020 -0.00099 -0.00042 -0.00033 129 6D 0 0.00017 0.00007 -0.00107 -0.00003 0.00008 130 6D+1 -0.00005 -0.00005 0.00018 0.00004 0.00006 131 6D-1 0.00001 -0.00002 0.00017 -0.00003 0.00009 132 6D+2 0.00001 -0.00003 -0.00074 0.00013 -0.00009 133 6D-2 0.00004 0.00002 -0.00010 -0.00016 -0.00004 134 7D 0 -0.00067 -0.00002 -0.00171 0.00012 -0.00037 135 7D+1 0.00065 -0.00007 0.00016 -0.00057 -0.00038 136 7D-1 -0.00012 -0.00034 0.00057 0.00048 -0.00075 137 7D+2 0.00158 0.00020 -0.00276 -0.00245 -0.00020 138 7D-2 0.00039 -0.00191 0.00061 0.00312 0.00090 139 10 N 1S -0.00000 0.55734 -0.00005 0.00000 0.00000 140 2S 0.00004 0.46562 -0.00008 0.00006 0.00002 141 2PX 0.00007 -0.00002 0.00043 0.00017 0.00003 142 2PY 0.00009 -0.00007 0.00032 0.00008 0.00002 143 2PZ 0.00002 0.00012 0.00009 0.00004 0.00004 144 3S -0.00038 0.01694 0.00115 -0.00083 -0.00014 145 3PX -0.00040 -0.00021 -0.00106 -0.00098 -0.00020 146 3PY -0.00049 -0.00011 -0.00073 -0.00059 -0.00012 147 3PZ -0.00012 0.00008 -0.00023 -0.00022 -0.00016 148 4S 0.00217 -0.01164 -0.00712 0.00058 -0.00015 149 4PX 0.00280 -0.00427 -0.00202 -0.00187 0.00024 150 4PY -0.00320 -0.00394 -0.00482 0.00144 -0.00045 151 4PZ 0.00030 -0.00087 -0.00067 -0.00029 -0.00050 152 5S 0.00180 0.00055 0.00811 -0.00236 0.00067 153 5PX 0.00165 0.00221 0.00317 0.00114 0.00023 154 5PY -0.00036 -0.00040 -0.00230 -0.00030 -0.00047 155 5PZ -0.00001 0.00004 0.00050 0.00025 0.00052 156 6D 0 0.00000 -0.00044 -0.00007 0.00013 0.00001 157 6D+1 -0.00003 0.00012 0.00004 -0.00001 0.00002 158 6D-1 0.00002 0.00006 0.00005 -0.00002 0.00003 159 6D+2 -0.00009 -0.00002 0.00004 0.00007 -0.00002 160 6D-2 -0.00001 0.00008 0.00022 0.00003 -0.00002 161 7D 0 -0.00004 -0.00040 0.00092 -0.00080 -0.00005 162 7D+1 0.00012 -0.00007 -0.00058 -0.00010 -0.00026 163 7D-1 -0.00019 -0.00021 -0.00049 0.00001 -0.00025 164 7D+2 0.00066 -0.00006 -0.00078 -0.00096 0.00013 165 7D-2 -0.00040 -0.00127 -0.00225 -0.00067 -0.00008 166 11 H 1S 0.00016 0.00002 -0.00027 -0.00030 0.00002 167 2S -0.00181 -0.00283 -0.00091 -0.00068 -0.00012 168 3S -0.00087 0.00044 -0.00367 0.00091 -0.00040 169 4PX -0.00014 0.00026 -0.00020 0.00002 -0.00002 170 4PY -0.00030 -0.00174 -0.00033 -0.00042 -0.00002 171 4PZ -0.00002 0.00002 -0.00003 0.00003 -0.00001 172 12 H 1S -0.00014 -0.00000 -0.00023 -0.00006 -0.00003 173 2S 0.00065 -0.00295 0.00079 -0.00165 0.00001 174 3S 0.00128 0.00243 0.00014 0.00131 0.00002 175 4PX -0.00011 -0.00166 -0.00000 -0.00038 -0.00005 176 4PY 0.00009 0.00067 -0.00033 -0.00010 0.00002 177 4PZ -0.00001 -0.00012 -0.00005 -0.00003 -0.00001 178 13 O 1S 0.55131 0.00000 -0.00009 0.00001 -0.00000 179 2S 0.46966 0.00004 -0.00013 0.00004 -0.00001 180 2PX 0.00016 -0.00001 0.00014 0.00007 0.00003 181 2PY -0.00122 -0.00005 -0.00066 -0.00005 -0.00000 182 2PZ -0.00006 -0.00001 -0.00002 0.00001 -0.00001 183 3S 0.01484 -0.00036 0.00168 -0.00042 0.00018 184 3PX 0.00016 -0.00000 -0.00044 -0.00033 -0.00010 185 3PY -0.00043 0.00026 0.00179 0.00032 0.00000 186 3PZ -0.00000 0.00002 0.00004 -0.00002 0.00002 187 4S -0.01716 0.00097 -0.01530 -0.00018 -0.00129 188 4PX -0.00107 0.00199 -0.00127 -0.00196 -0.00034 189 4PY 0.00506 -0.00003 0.00864 -0.00074 0.00055 190 4PZ 0.00028 0.00033 0.00042 -0.00025 0.00055 191 5S -0.00272 0.00235 -0.00102 0.00319 -0.00222 192 5PX 0.00020 0.00020 0.00155 0.00112 0.00014 193 5PY 0.00151 -0.00040 -0.00243 -0.00057 0.00055 194 5PZ -0.00008 0.00013 0.00007 0.00026 -0.00038 195 6D 0 -0.00016 0.00004 -0.00014 0.00006 -0.00001 196 6D+1 -0.00000 -0.00001 -0.00001 -0.00003 -0.00002 197 6D-1 0.00003 0.00001 0.00002 -0.00002 0.00003 198 6D+2 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0.01478 28 2 C 1S 1.10319 29 2S 0.88554 30 2PX 0.20680 31 2PY 0.22161 32 2PZ 0.22185 33 3S 0.74653 34 3PX 0.49638 35 3PY 0.50012 36 3PZ 0.49292 37 4S 0.41806 38 4PX 0.21168 39 4PY 0.28131 40 4PZ 0.27243 41 5S -0.03388 42 5PX -0.04215 43 5PY -0.01612 44 5PZ -0.00068 45 6D 0 0.00435 46 6D+1 0.00196 47 6D-1 0.00145 48 6D+2 0.00362 49 6D-2 0.00298 50 7D 0 0.02016 51 7D+1 0.01761 52 7D-1 0.00646 53 7D+2 0.02539 54 7D-2 0.02008 55 3 C 1S 1.10315 56 2S 0.88549 57 2PX 0.21498 58 2PY 0.22116 59 2PZ 0.22205 60 3S 0.74487 61 3PX 0.49598 62 3PY 0.48768 63 3PZ 0.48809 64 4S 0.45047 65 4PX 0.26423 66 4PY 0.30610 67 4PZ 0.31356 68 5S 0.21122 69 5PX 0.00197 70 5PY 0.01346 71 5PZ 0.01297 72 6D 0 0.00366 73 6D+1 0.00174 74 6D-1 0.00133 75 6D+2 0.00295 76 6D-2 0.00266 77 7D 0 0.00925 78 7D+1 0.01073 79 7D-1 0.00247 80 7D+2 0.01119 81 7D-2 0.01109 82 4 H 1S 0.28010 83 2S 0.49600 84 3S 0.08044 85 4PX 0.01035 86 4PY 0.00780 87 4PZ 0.00652 88 5 H 1S 0.28005 89 2S 0.49778 90 3S 0.08304 91 4PX 0.00499 92 4PY 0.00493 93 4PZ 0.01449 94 6 H 1S 0.28028 95 2S 0.49956 96 3S 0.08572 97 4PX 0.00494 98 4PY 0.01352 99 4PZ 0.00595 100 7 H 1S 0.28165 101 2S 0.50875 102 3S 0.08133 103 4PX 0.00439 104 4PY 0.00502 105 4PZ 0.01515 106 8 H 1S 0.28083 107 2S 0.49159 108 3S 0.06327 109 4PX 0.00466 110 4PY 0.01474 111 4PZ 0.00571 112 9 C 1S 1.10363 113 2S 0.88486 114 2PX 0.22459 115 2PY 0.24443 116 2PZ 0.15395 117 3S 0.78545 118 3PX 0.51285 119 3PY 0.47167 120 3PZ 0.37243 121 4S 0.22421 122 4PX 0.05438 123 4PY -0.05563 124 4PZ 0.19275 125 5S 0.02880 126 5PX 0.03900 127 5PY 0.02072 128 5PZ 0.02160 129 6D 0 0.00330 130 6D+1 0.00257 131 6D-1 0.00868 132 6D+2 0.01045 133 6D-2 0.01767 134 7D 0 0.00881 135 7D+1 0.02264 136 7D-1 0.05723 137 7D+2 0.05748 138 7D-2 0.10846 139 10 N 1S 1.09440 140 2S 0.89650 141 2PX 0.25392 142 2PY 0.25238 143 2PZ 0.31803 144 3S 0.84832 145 3PX 0.56710 146 3PY 0.56204 147 3PZ 0.68460 148 4S 0.59562 149 4PX 0.30521 150 4PY 0.28811 151 4PZ 0.61808 152 5S -0.02891 153 5PX 0.03231 154 5PY 0.03372 155 5PZ 0.07652 156 6D 0 0.00070 157 6D+1 0.00024 158 6D-1 0.00023 159 6D+2 0.00208 160 6D-2 0.00179 161 7D 0 0.00272 162 7D+1 0.00362 163 7D-1 0.00324 164 7D+2 0.00764 165 7D-2 0.00339 166 11 H 1S 0.27582 167 2S 0.43645 168 3S 0.02405 169 4PX 0.00675 170 4PY 0.02511 171 4PZ 0.01588 172 12 H 1S 0.27339 173 2S 0.42838 174 3S 0.00755 175 4PX 0.02376 176 4PY 0.00812 177 4PZ 0.01495 178 13 O 1S 1.08393 179 2S 0.90899 180 2PX 0.37502 181 2PY 0.30426 182 2PZ 0.29306 183 3S 1.00790 184 3PX 0.75513 185 3PY 0.64123 186 3PZ 0.61697 187 4S 0.91104 188 4PX 0.59083 189 4PY 0.34180 190 4PZ 0.50975 191 5S 0.05644 192 5PX 0.05558 193 5PY 0.00299 194 5PZ 0.02137 195 6D 0 0.00050 196 6D+1 0.00003 197 6D-1 0.00068 198 6D+2 0.00144 199 6D-2 0.00067 200 7D 0 0.00181 201 7D+1 0.00040 202 7D-1 0.01174 203 7D+2 0.00602 204 7D-2 0.00741 205 14 H 1S 0.27715 206 2S 0.50151 207 3S 0.06676 208 4PX 0.00464 209 4PY 0.00501 210 4PZ 0.01527 211 15 H 1S 0.28115 212 2S 0.50845 213 3S 0.09457 214 4PX 0.00466 215 4PY 0.01452 216 4PZ 0.00608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.331060 0.074788 0.066048 0.022663 -0.005343 -0.029788 2 C 0.074788 5.144883 0.106111 -0.049917 -0.045791 -0.027646 3 C 0.066048 0.106111 5.220242 0.408115 0.422678 0.418640 4 H 0.022663 -0.049917 0.408115 0.569664 -0.028029 -0.029650 5 H -0.005343 -0.045791 0.422678 -0.028029 0.577135 -0.037233 6 H -0.029788 -0.027646 0.418640 -0.029650 -0.037233 0.585556 7 H -0.043000 0.429062 -0.042863 -0.005230 0.007884 -0.007279 8 H -0.071271 0.458126 -0.039015 -0.004751 -0.006930 0.007122 9 C -0.038771 0.132540 -0.067090 -0.001520 -0.003543 0.007529 10 N -0.000871 -0.019416 0.000933 0.000120 0.000274 -0.000611 11 H 0.007966 0.002917 -0.000431 -0.000001 -0.000009 0.000042 12 H 0.023061 -0.001300 0.000277 -0.000001 0.000001 -0.000000 13 O 0.016830 -0.039725 0.008388 0.000164 0.000200 -0.000239 14 H 0.420105 -0.041260 -0.004074 -0.000191 0.004441 -0.000401 15 H 0.421236 -0.053722 -0.003443 -0.000224 -0.000447 0.003924 7 8 9 10 11 12 1 C -0.043000 -0.071271 -0.038771 -0.000871 0.007966 0.023061 2 C 0.429062 0.458126 0.132540 -0.019416 0.002917 -0.001300 3 C -0.042863 -0.039015 -0.067090 0.000933 -0.000431 0.000277 4 H -0.005230 -0.004751 -0.001520 0.000120 -0.000001 -0.000001 5 H 0.007884 -0.006930 -0.003543 0.000274 -0.000009 0.000001 6 H -0.007279 0.007122 0.007529 -0.000611 0.000042 -0.000000 7 H 0.601431 -0.036803 -0.008987 0.003157 0.000036 -0.000056 8 H -0.036803 0.547674 0.006522 -0.000982 0.000061 0.000020 9 C -0.008987 0.006522 5.055420 0.270563 -0.018799 -0.033797 10 N 0.003157 -0.000982 0.270563 6.586902 0.345661 0.357701 11 H 0.000036 0.000061 -0.018799 0.345661 0.452660 -0.016907 12 H -0.000056 0.000020 -0.033797 0.357701 -0.016907 0.415270 13 O -0.000632 -0.000185 0.348306 -0.117767 0.008346 0.012050 14 H 0.008283 -0.007171 -0.037392 0.001360 0.000398 -0.000535 15 H -0.008704 0.008388 -0.034018 -0.003398 0.002130 0.000360 13 14 15 1 C 0.016830 0.420105 0.421236 2 C -0.039725 -0.041260 -0.053722 3 C 0.008388 -0.004074 -0.003443 4 H 0.000164 -0.000191 -0.000224 5 H 0.000200 0.004441 -0.000447 6 H -0.000239 -0.000401 0.003924 7 H -0.000632 0.008283 -0.008704 8 H -0.000185 -0.007171 0.008388 9 C 0.348306 -0.037392 -0.034018 10 N -0.117767 0.001360 -0.003398 11 H 0.008346 0.000398 0.002130 12 H 0.012050 -0.000535 0.000360 13 O 8.273625 -0.004712 0.002323 14 H -0.004712 0.576538 -0.045043 15 H 0.002323 -0.045043 0.620071 Mulliken charges: 1 1 C -0.194711 2 C -0.069650 3 C -0.494518 4 H 0.118787 5 H 0.114713 6 H 0.110035 7 H 0.103701 8 H 0.139195 9 C 0.423036 10 N -0.423624 11 H 0.215929 12 H 0.243856 13 O -0.506970 14 H 0.129653 15 H 0.090569 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025511 2 C 0.173246 3 C -0.150984 9 C 0.423036 10 N 0.036161 13 O -0.506970 Electronic spatial extent (au): = 779.0481 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0031 Y= -3.6633 Z= -0.1325 Tot= 3.6657 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.0978 YY= -39.8458 ZZ= -38.6410 XY= 6.6562 XZ= 0.6811 YZ= -0.0801 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4304 YY= -2.3176 ZZ= -1.1128 XY= 6.6562 XZ= 0.6811 YZ= -0.0801 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.1271 YYY= -11.1769 ZZZ= 1.5848 XYY= -1.9028 XXY= -8.9290 XXZ= -3.4790 XZZ= -0.5681 YZZ= 1.4468 YYZ= -1.6343 XYZ= -0.0396 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.4030 YYYY= -168.0883 ZZZZ= -71.8104 XXXY= 30.6951 XXXZ= 6.9893 YYYX= 22.6042 YYYZ= 3.3339 ZZZX= 0.3223 ZZZY= -0.4181 XXYY= -160.6964 XXZZ= -149.3402 YYZZ= -43.7936 XXYZ= 1.0865 YYXZ= 1.0016 ZZXY= -1.5304 N-N= 2.385083011900D+02 E-N=-1.148744889412D+03 KE= 2.867320395128D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.089671 29.127060 2 O -14.340998 22.048261 3 O -10.276730 15.957866 4 O -10.182638 15.955042 5 O -10.169275 15.956957 6 O -10.161717 15.955527 7 O -1.042319 2.536753 8 O -0.913076 2.130370 9 O -0.798764 1.374320 10 O -0.713943 1.442015 11 O -0.618753 1.509828 12 O -0.581715 1.553810 13 O -0.545621 1.349320 14 O -0.489498 1.375059 15 O -0.469386 1.191212 16 O -0.433566 1.280032 17 O -0.426299 1.634004 18 O -0.405344 1.546324 19 O -0.378945 1.315297 20 O -0.361421 1.453831 21 O -0.346512 1.269402 22 O -0.337095 1.107176 23 O -0.281285 1.969611 24 O -0.260713 2.326944 25 V -0.008962 0.455838 26 V 0.008972 1.194134 27 V 0.015382 0.778855 28 V 0.029072 0.303057 29 V 0.036663 0.405921 30 V 0.044397 0.463305 31 V 0.058309 0.350884 32 V 0.068808 0.311869 33 V 0.072963 0.260923 34 V 0.074565 0.271444 35 V 0.079773 0.343075 36 V 0.090787 0.345300 37 V 0.107778 0.299824 38 V 0.110264 0.467388 39 V 0.122714 0.432276 40 V 0.132687 0.439916 41 V 0.141733 0.512213 42 V 0.161134 0.606301 43 V 0.166570 0.612911 44 V 0.175221 0.626363 45 V 0.179072 0.709385 46 V 0.186247 0.799434 47 V 0.189904 0.482412 48 V 0.204441 0.865003 49 V 0.220576 0.748871 50 V 0.223883 0.980973 51 V 0.235968 1.165332 52 V 0.247913 0.647718 53 V 0.250417 1.073215 54 V 0.261556 0.994520 55 V 0.265130 1.224707 56 V 0.280605 0.957080 57 V 0.286443 0.873005 58 V 0.296655 0.792567 59 V 0.302348 0.842568 60 V 0.317372 0.892945 61 V 0.361354 1.003220 62 V 0.376737 1.745540 63 V 0.397457 0.896990 64 V 0.426447 1.316828 65 V 0.433492 1.024757 66 V 0.441813 1.213403 67 V 0.450747 1.364296 68 V 0.490876 1.374677 69 V 0.518475 1.257048 70 V 0.533972 1.785121 71 V 0.537111 1.557338 72 V 0.563069 1.491561 73 V 0.572431 1.626479 74 V 0.584621 1.495608 75 V 0.601196 1.596843 76 V 0.613362 1.709816 77 V 0.620388 1.738024 78 V 0.634004 1.566575 79 V 0.660973 1.807887 80 V 0.671613 1.596237 81 V 0.679320 1.761107 82 V 0.691957 1.914633 83 V 0.697743 1.916180 84 V 0.712316 1.944283 85 V 0.724855 1.850450 86 V 0.742740 2.010297 87 V 0.779565 1.871281 88 V 0.789662 1.808325 89 V 0.798945 1.636886 90 V 0.801676 2.181918 91 V 0.862634 1.669834 92 V 0.867429 1.625877 93 V 0.897071 1.787169 94 V 0.905841 1.606797 95 V 0.946313 1.682110 96 V 0.960853 1.661874 97 V 0.963908 1.670215 98 V 0.997722 1.885911 99 V 1.048796 1.797155 100 V 1.081948 1.895250 101 V 1.110180 2.076291 102 V 1.128713 2.143639 103 V 1.140506 2.237969 104 V 1.161272 2.435734 105 V 1.176877 2.017886 106 V 1.202282 2.261056 107 V 1.218371 2.060461 108 V 1.225328 2.063478 109 V 1.248370 2.141565 110 V 1.270758 2.386438 111 V 1.282792 2.347728 112 V 1.335927 2.321679 113 V 1.340126 2.240443 114 V 1.363310 2.207774 115 V 1.413691 2.492968 116 V 1.440233 2.608009 117 V 1.471142 2.177276 118 V 1.476074 2.422118 119 V 1.533291 2.903566 120 V 1.595599 2.887354 121 V 1.697512 2.710184 122 V 1.708189 2.432346 123 V 1.735640 2.483349 124 V 1.736370 2.573566 125 V 1.748546 2.814325 126 V 1.770174 2.853020 127 V 1.791168 2.899582 128 V 1.817308 2.719166 129 V 1.829636 3.138648 130 V 1.853313 2.722428 131 V 1.883080 2.854846 132 V 1.948399 2.988960 133 V 1.996020 2.960043 134 V 2.042917 3.534378 135 V 2.065454 2.922788 136 V 2.123605 3.446865 137 V 2.173094 3.626854 138 V 2.186705 3.691808 139 V 2.211237 3.757614 140 V 2.239439 3.491694 141 V 2.287311 3.687241 142 V 2.297767 3.837882 143 V 2.335884 3.789700 144 V 2.340545 3.725101 145 V 2.379611 3.769775 146 V 2.410480 3.850320 147 V 2.431121 3.619894 148 V 2.463934 3.613057 149 V 2.472978 3.506277 150 V 2.519062 3.668254 151 V 2.558966 3.728287 152 V 2.626212 4.184524 153 V 2.645970 4.108441 154 V 2.655847 4.504340 155 V 2.677375 4.071481 156 V 2.719770 4.148535 157 V 2.747585 4.615842 158 V 2.783176 4.471610 159 V 2.813772 4.926250 160 V 2.864278 5.023511 161 V 2.902895 4.550005 162 V 2.909502 5.565283 163 V 2.961311 5.609149 164 V 3.057861 5.726215 165 V 3.191174 5.955080 166 V 3.235910 6.143566 167 V 3.260738 5.948925 168 V 3.289815 5.859501 169 V 3.321994 5.232287 170 V 3.354932 5.373655 171 V 3.373692 5.745415 172 V 3.393535 5.503026 173 V 3.403269 5.540754 174 V 3.428862 5.398154 175 V 3.439807 6.069429 176 V 3.498904 5.577248 177 V 3.521432 5.496214 178 V 3.549905 5.813660 179 V 3.563654 5.509996 180 V 3.574377 5.327211 181 V 3.615158 5.552909 182 V 3.636442 5.786444 183 V 3.655016 5.949236 184 V 3.673823 6.281619 185 V 3.753458 5.820361 186 V 3.795173 6.487792 187 V 3.899646 8.375267 188 V 3.951399 6.108863 189 V 4.219321 6.263089 190 V 4.226598 6.242067 191 V 4.238453 6.237894 192 V 4.280162 6.567365 193 V 4.328211 7.030403 194 V 4.433165 7.159146 195 V 4.544893 7.369781 196 V 4.834202 7.590254 197 V 4.910596 9.250205 198 V 4.931643 7.480164 199 V 4.970904 8.154450 200 V 5.069300 9.596174 201 V 5.091062 11.278719 202 V 5.222737 8.815927 203 V 5.343808 8.969994 204 V 5.527246 9.856985 205 V 6.090748 12.204709 206 V 6.851326 10.219894 207 V 6.878748 10.263330 208 V 7.081715 10.461406 209 V 7.236870 10.658332 210 V 7.301296 10.660208 211 V 23.892959 60.285648 212 V 23.975951 60.361930 213 V 24.006396 60.420469 214 V 24.087470 60.454449 215 V 35.625354 89.022429 216 V 50.055454 123.682009 Total kinetic energy from orbitals= 2.867320395128D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/612872/Gau-20010.EIn" output file "/scratch/webmo-13362/612872/Gau-20010.EOu" message file "/scratch/webmo-13362/612872/Gau-20010.EMs" fchk file "/scratch/webmo-13362/612872/Gau-20010.EFC" mat. el file "/scratch/webmo-13362/612872/Gau-20010.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/612872/Gau-20010.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 78 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 78 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 78 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 138 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 138 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 138 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 234 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 15 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 28 to matrix element file. Write BOND TYPES from file 0 offset 0 length 28 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 15 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 15 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 15 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 15 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 15 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 60 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 15 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 15 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 15 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 15 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 15 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 15 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 15 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 15 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 45 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 45 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 23436 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 23436 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 23436 length 23436 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 23436 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 46656 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 70308 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 216 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 46656 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 23436 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 23436 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 23436 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 23436 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C4H9ON butyramide C1 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.18254 2 C 1 s Val( 2s) 1.05507 -0.17067 3 C 1 s Ryd( 3s) 0.00140 1.14727 4 C 1 s Ryd( 4s) 0.00024 5.71718 5 C 1 s Ryd( 5s) 0.00000 22.87187 6 C 1 px Val( 2p) 1.06096 -0.07962 7 C 1 px Ryd( 3p) 0.00245 0.59595 8 C 1 px Ryd( 4p) 0.00028 2.02586 9 C 1 px Ryd( 5p) 0.00008 3.20527 10 C 1 py Val( 2p) 1.14574 -0.09243 11 C 1 py Ryd( 3p) 0.00282 0.59465 12 C 1 py Ryd( 4p) 0.00015 0.58029 13 C 1 py Ryd( 5p) 0.00005 3.12710 14 C 1 pz Val( 2p) 1.18717 -0.10156 15 C 1 pz Ryd( 3p) 0.00174 0.56851 16 C 1 pz Ryd( 4p) 0.00011 0.51874 17 C 1 pz Ryd( 5p) 0.00003 2.98693 18 C 1 dxy Ryd( 3d) 0.00091 1.75481 19 C 1 dxy Ryd( 4d) 0.00008 3.42610 20 C 1 dxz Ryd( 3d) 0.00046 1.53281 21 C 1 dxz Ryd( 4d) 0.00010 3.21186 22 C 1 dyz Ryd( 3d) 0.00080 1.56844 23 C 1 dyz Ryd( 4d) 0.00008 3.26812 24 C 1 dx2y2 Ryd( 3d) 0.00138 1.75294 25 C 1 dx2y2 Ryd( 4d) 0.00023 3.52465 26 C 1 dz2 Ryd( 3d) 0.00156 1.73585 27 C 1 dz2 Ryd( 4d) 0.00006 3.54541 28 C 2 s Cor( 1s) 1.99999 -10.16918 29 C 2 s Val( 2s) 1.03438 -0.15706 30 C 2 s Ryd( 3s) 0.00186 0.97603 31 C 2 s Ryd( 4s) 0.00013 2.98880 32 C 2 s Ryd( 5s) 0.00000 21.81281 33 C 2 px Val( 2p) 1.02011 -0.05517 34 C 2 px Ryd( 4p) 0.00243 0.68116 35 C 2 px Ryd( 3p) 0.00025 0.57415 36 C 2 px Ryd( 5p) 0.00010 3.18405 37 C 2 py Val( 2p) 1.15047 -0.07724 38 C 2 py Ryd( 4p) 0.00156 0.55963 39 C 2 py Ryd( 3p) 0.00014 0.32915 40 C 2 py Ryd( 5p) 0.00004 3.29044 41 C 2 pz Val( 2p) 1.16751 -0.07910 42 C 2 pz Ryd( 4p) 0.00214 0.61579 43 C 2 pz Ryd( 3p) 0.00010 0.33495 44 C 2 pz Ryd( 5p) 0.00003 3.30827 45 C 2 dxy Ryd( 3d) 0.00084 1.78982 46 C 2 dxy Ryd( 4d) 0.00011 3.24791 47 C 2 dxz Ryd( 3d) 0.00042 1.72200 48 C 2 dxz Ryd( 4d) 0.00016 3.13469 49 C 2 dyz Ryd( 3d) 0.00086 1.71606 50 C 2 dyz Ryd( 4d) 0.00016 3.10119 51 C 2 dx2y2 Ryd( 3d) 0.00078 1.82275 52 C 2 dx2y2 Ryd( 4d) 0.00018 3.33059 53 C 2 dz2 Ryd( 3d) 0.00141 1.87266 54 C 2 dz2 Ryd( 4d) 0.00005 3.35659 55 C 3 s Cor( 1s) 1.99999 -10.16161 56 C 3 s Val( 2s) 1.09220 -0.17501 57 C 3 s Ryd( 3s) 0.00051 0.95000 58 C 3 s Ryd( 4s) 0.00001 1.28553 59 C 3 s Ryd( 5s) 0.00000 23.08166 60 C 3 px Val( 2p) 1.09459 -0.07325 61 C 3 px Ryd( 3p) 0.00138 0.56766 62 C 3 px Ryd( 4p) 0.00016 1.03086 63 C 3 px Ryd( 5p) 0.00003 2.50491 64 C 3 py Val( 2p) 1.18391 -0.08519 65 C 3 py Ryd( 3p) 0.00126 0.56072 66 C 3 py Ryd( 4p) 0.00002 1.17860 67 C 3 py Ryd( 5p) 0.00001 2.53147 68 C 3 pz Val( 2p) 1.19405 -0.08762 69 C 3 pz Ryd( 3p) 0.00102 0.55328 70 C 3 pz Ryd( 4p) 0.00001 1.15551 71 C 3 pz Ryd( 5p) 0.00001 2.54766 72 C 3 dxy Ryd( 3d) 0.00087 1.86945 73 C 3 dxy Ryd( 4d) 0.00005 3.04560 74 C 3 dxz Ryd( 3d) 0.00047 1.78061 75 C 3 dxz Ryd( 4d) 0.00006 2.93311 76 C 3 dyz Ryd( 3d) 0.00066 1.74780 77 C 3 dyz Ryd( 4d) 0.00001 2.90603 78 C 3 dx2y2 Ryd( 3d) 0.00111 1.87852 79 C 3 dx2y2 Ryd( 4d) 0.00002 3.08150 80 C 3 dz2 Ryd( 3d) 0.00157 1.92461 81 C 3 dz2 Ryd( 4d) 0.00002 3.12098 82 H 4 s Val( 1s) 0.79477 0.05436 83 H 4 s Ryd( 2s) 0.00057 0.39764 84 H 4 s Ryd( 3s) 0.00003 2.35588 85 H 4 px Ryd( 2p) 0.00024 2.25093 86 H 4 py Ryd( 2p) 0.00016 2.11275 87 H 4 pz Ryd( 2p) 0.00010 2.00548 88 H 5 s Val( 1s) 0.80458 0.04850 89 H 5 s Ryd( 2s) 0.00099 0.48960 90 H 5 s Ryd( 3s) 0.00004 2.27741 91 H 5 px Ryd( 2p) 0.00008 1.96159 92 H 5 py Ryd( 2p) 0.00005 1.89544 93 H 5 pz Ryd( 2p) 0.00041 2.51135 94 H 6 s Val( 1s) 0.80765 0.04629 95 H 6 s Ryd( 2s) 0.00098 0.47720 96 H 6 s Ryd( 3s) 0.00004 2.28198 97 H 6 px Ryd( 2p) 0.00008 1.96059 98 H 6 py Ryd( 2p) 0.00038 2.44309 99 H 6 pz Ryd( 2p) 0.00009 1.96801 100 H 7 s Val( 1s) 0.80475 0.04971 101 H 7 s Ryd( 2s) 0.00180 0.46894 102 H 7 s Ryd( 3s) 0.00003 2.40542 103 H 7 px Ryd( 2p) 0.00013 2.02417 104 H 7 py Ryd( 2p) 0.00006 1.98702 105 H 7 pz Ryd( 2p) 0.00061 2.51876 106 H 8 s Val( 1s) 0.78166 0.07040 107 H 8 s Ryd( 2s) 0.00166 0.56096 108 H 8 s Ryd( 3s) 0.00007 2.35557 109 H 8 px Ryd( 2p) 0.00016 2.02132 110 H 8 py Ryd( 2p) 0.00057 2.48350 111 H 8 pz Ryd( 2p) 0.00009 2.03581 112 C 9 s Cor( 1s) 1.99999 -10.27662 113 C 9 s Val( 2s) 0.78837 -0.06499 114 C 9 s Ryd( 3s) 0.00496 0.73271 115 C 9 s Ryd( 5s) 0.00025 7.80962 116 C 9 s Ryd( 4s) 0.00001 4.92901 117 C 9 px Val( 2p) 0.92673 -0.02408 118 C 9 px Ryd( 3p) 0.00711 1.24305 119 C 9 px Ryd( 4p) 0.00015 1.70968 120 C 9 px Ryd( 5p) 0.00022 2.39519 121 C 9 py Val( 2p) 0.79065 0.04110 122 C 9 py Ryd( 3p) 0.01452 1.07737 123 C 9 py Ryd( 4p) 0.00008 1.69411 124 C 9 py Ryd( 5p) 0.00009 2.36455 125 C 9 pz Val( 2p) 0.77023 -0.10852 126 C 9 pz Ryd( 3p) 0.00198 0.75155 127 C 9 pz Ryd( 4p) 0.00023 1.11139 128 C 9 pz Ryd( 5p) 0.00002 1.79101 129 C 9 dxy Ryd( 4d) 0.00272 2.88059 130 C 9 dxy Ryd( 3d) 0.00011 2.93453 131 C 9 dxz Ryd( 4d) 0.00053 2.56416 132 C 9 dxz Ryd( 3d) 0.00005 2.24063 133 C 9 dyz Ryd( 4d) 0.00201 2.64178 134 C 9 dyz Ryd( 3d) 0.00009 2.22830 135 C 9 dx2y2 Ryd( 4d) 0.00113 2.95173 136 C 9 dx2y2 Ryd( 3d) 0.00030 3.00270 137 C 9 dz2 Ryd( 4d) 0.00055 2.71557 138 C 9 dz2 Ryd( 3d) 0.00016 2.52570 139 N 10 s Cor( 1s) 1.99999 -14.34093 140 N 10 s Val( 2s) 1.33154 -0.46929 141 N 10 s Ryd( 4s) 0.00041 2.28077 142 N 10 s Ryd( 3s) 0.00005 1.18936 143 N 10 s Ryd( 5s) 0.00000 34.68848 144 N 10 px Val( 2p) 1.36695 -0.23386 145 N 10 px Ryd( 3p) 0.00283 0.61611 146 N 10 px Ryd( 4p) 0.00021 0.94250 147 N 10 px Ryd( 5p) 0.00001 4.34550 148 N 10 py Val( 2p) 1.35851 -0.22900 149 N 10 py Ryd( 3p) 0.00223 0.65665 150 N 10 py Ryd( 4p) 0.00023 0.91503 151 N 10 py Ryd( 5p) 0.00001 4.31445 152 N 10 pz Val( 2p) 1.74384 -0.27093 153 N 10 pz Ryd( 3p) 0.00431 0.34901 154 N 10 pz Ryd( 4p) 0.00005 0.76234 155 N 10 pz Ryd( 5p) 0.00000 3.71978 156 N 10 dxy Ryd( 3d) 0.00244 1.82246 157 N 10 dxy Ryd( 4d) 0.00001 5.10000 158 N 10 dxz Ryd( 3d) 0.00056 1.31537 159 N 10 dxz Ryd( 4d) 0.00003 4.78381 160 N 10 dyz Ryd( 3d) 0.00037 1.29441 161 N 10 dyz Ryd( 4d) 0.00000 4.76145 162 N 10 dx2y2 Ryd( 3d) 0.00156 1.85212 163 N 10 dx2y2 Ryd( 4d) 0.00010 5.17326 164 N 10 dz2 Ryd( 3d) 0.00205 1.54696 165 N 10 dz2 Ryd( 4d) 0.00002 4.88772 166 H 11 s Val( 1s) 0.60974 0.08531 167 H 11 s Ryd( 2s) 0.00059 0.93295 168 H 11 s Ryd( 3s) 0.00016 2.12041 169 H 11 px Ryd( 2p) 0.00009 2.05947 170 H 11 py Ryd( 2p) 0.00044 2.64920 171 H 11 pz Ryd( 2p) 0.00060 1.79034 172 H 12 s Val( 1s) 0.59863 0.09575 173 H 12 s Ryd( 2s) 0.00229 0.57364 174 H 12 s Ryd( 3s) 0.00021 2.25679 175 H 12 px Ryd( 2p) 0.00036 2.56396 176 H 12 py Ryd( 2p) 0.00015 2.08257 177 H 12 pz Ryd( 2p) 0.00048 1.77973 178 O 13 s Cor( 1s) 1.99999 -19.08893 179 O 13 s Val( 2s) 1.70065 -0.64814 180 O 13 s Ryd( 4s) 0.00049 2.33677 181 O 13 s Ryd( 3s) 0.00005 1.36583 182 O 13 s Ryd( 5s) 0.00000 48.30194 183 O 13 px Val( 2p) 1.84395 -0.24445 184 O 13 px Ryd( 3p) 0.00400 0.62053 185 O 13 px Ryd( 4p) 0.00005 1.10534 186 O 13 px Ryd( 5p) 0.00000 5.25106 187 O 13 py Val( 2p) 1.57329 -0.25891 188 O 13 py Ryd( 3p) 0.00073 0.72232 189 O 13 py Ryd( 4p) 0.00020 1.06177 190 O 13 py Ryd( 5p) 0.00003 5.90087 191 O 13 pz Val( 2p) 1.49864 -0.23521 192 O 13 pz Ryd( 3p) 0.00105 0.49919 193 O 13 pz Ryd( 4p) 0.00005 0.98601 194 O 13 pz Ryd( 5p) 0.00001 5.00949 195 O 13 dxy Ryd( 3d) 0.00502 1.98967 196 O 13 dxy Ryd( 4d) 0.00005 7.16246 197 O 13 dxz Ryd( 3d) 0.00024 1.62928 198 O 13 dxz Ryd( 4d) 0.00000 6.81056 199 O 13 dyz Ryd( 3d) 0.00477 1.83259 200 O 13 dyz Ryd( 4d) 0.00001 7.02860 201 O 13 dx2y2 Ryd( 3d) 0.00570 2.13565 202 O 13 dx2y2 Ryd( 4d) 0.00001 7.06270 203 O 13 dz2 Ryd( 3d) 0.00188 1.83078 204 O 13 dz2 Ryd( 4d) 0.00000 6.92264 205 H 14 s Val( 1s) 0.77757 0.03961 206 H 14 s Ryd( 2s) 0.00128 0.57893 207 H 14 s Ryd( 3s) 0.00004 2.31837 208 H 14 px Ryd( 2p) 0.00012 2.00794 209 H 14 py Ryd( 2p) 0.00006 1.98837 210 H 14 pz Ryd( 2p) 0.00054 2.51681 211 H 15 s Val( 1s) 0.80501 0.03045 212 H 15 s Ryd( 2s) 0.00143 0.57610 213 H 15 s Ryd( 3s) 0.00004 2.32686 214 H 15 px Ryd( 2p) 0.00010 2.02635 215 H 15 py Ryd( 2p) 0.00050 2.48473 216 H 15 pz Ryd( 2p) 0.00011 2.01910 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.46395 1.99999 4.44895 0.01501 6.46395 C 2 -0.38624 1.99999 4.37247 0.01378 6.38624 C 3 -0.57401 1.99999 4.56476 0.00926 6.57401 H 4 0.20412 0.00000 0.79477 0.00110 0.79588 H 5 0.19385 0.00000 0.80458 0.00157 0.80615 H 6 0.19078 0.00000 0.80765 0.00157 0.80922 H 7 0.19261 0.00000 0.80475 0.00264 0.80739 H 8 0.21579 0.00000 0.78166 0.00255 0.78421 C 9 0.68676 1.99999 3.27599 0.03727 5.31324 N 10 -0.81831 1.99999 5.80084 0.01748 7.81831 H 11 0.38839 0.00000 0.60974 0.00188 0.61161 H 12 0.39788 0.00000 0.59863 0.00350 0.60212 O 13 -0.64088 1.99999 6.61654 0.02435 8.64088 H 14 0.22039 0.00000 0.77757 0.00204 0.77961 H 15 0.19282 0.00000 0.80501 0.00218 0.80718 ==================================================================== * Total * 0.00000 11.99993 35.86390 0.13617 48.00000 Natural Population --------------------------------------------------------- Core 11.99993 ( 99.9994% of 12) Valence 35.86390 ( 99.6220% of 36) Natural Minimal Basis 47.86383 ( 99.7163% of 48) Natural Rydberg Basis 0.13617 ( 0.2837% of 48) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.06)2p( 3.39)3p( 0.01)3d( 0.01) C 2 [core]2s( 1.03)2p( 3.34)4p( 0.01) C 3 [core]2s( 1.09)2p( 3.47) H 4 1s( 0.79) H 5 1s( 0.80) H 6 1s( 0.81) H 7 1s( 0.80) H 8 1s( 0.78) C 9 [core]2s( 0.79)2p( 2.49)3p( 0.02)4d( 0.01) N 10 [core]2s( 1.33)2p( 4.47)3p( 0.01)3d( 0.01) H 11 1s( 0.61) H 12 1s( 0.60) O 13 [core]2s( 1.70)2p( 4.92)3p( 0.01)3d( 0.02) H 14 1s( 0.78) H 15 1s( 0.81) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 46.16612 1.83388 6 15 0 3 2 4 2 2 1.86 47.10163 0.89837 6 15 0 3 1 1 3 2 1.75 47.38659 0.61341 6 15 0 3 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99993 ( 99.999% of 12) Valence Lewis 35.38665 ( 98.296% of 36) ================== ============================= Total Lewis 47.38659 ( 98.722% of 48) ----------------------------------------------------- Valence non-Lewis 0.53612 ( 1.117% of 48) Rydberg non-Lewis 0.07729 ( 0.161% of 48) ================== ============================= Total non-Lewis 0.61341 ( 1.278% of 48) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) N 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) O 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.75878) LP ( 1) N 10 s( 0.45%)p99.99( 99.52%)d 0.06( 0.03%) 0.0000 0.0673 -0.0001 -0.0007 -0.0001 0.1371 0.0077 0.0005 -0.0003 0.0445 0.0022 -0.0002 0.0003 -0.9864 -0.0376 0.0016 0.0004 0.0021 -0.0002 -0.0122 0.0015 -0.0039 -0.0005 0.0013 -0.0002 -0.0102 0.0012 8. (1.97944) LP ( 1) O 13 s( 59.32%)p 0.68( 40.60%)d 0.00( 0.08%) 0.0000 0.7702 0.0048 -0.0012 -0.0002 -0.1174 -0.0021 0.0018 -0.0004 0.6258 -0.0045 0.0001 0.0034 0.0240 -0.0001 -0.0001 0.0001 0.0079 0.0001 -0.0001 -0.0001 -0.0021 0.0000 0.0227 0.0003 0.0152 0.0004 9. (1.86835) LP ( 2) O 13 s( 0.01%)p99.99( 99.72%)d25.25( 0.27%) 0.0000 0.0080 -0.0063 0.0013 -0.0002 0.9687 0.0177 0.0025 -0.0004 0.1653 0.0032 0.0013 -0.0003 0.1765 0.0047 -0.0006 -0.0001 -0.0477 0.0020 -0.0004 0.0000 -0.0096 0.0005 0.0168 -0.0009 0.0000 -0.0001 10. (1.97919) BD ( 1) C 1- C 2 ( 51.28%) 0.7161* C 1 s( 29.48%)p 2.39( 70.44%)d 0.00( 0.08%) 0.0000 0.5427 -0.0170 0.0007 0.0003 0.6144 -0.0072 0.0047 -0.0009 0.4620 0.0025 0.0030 0.0010 -0.3367 0.0037 -0.0013 -0.0012 0.0173 0.0026 -0.0124 -0.0015 -0.0149 0.0019 0.0013 0.0021 -0.0084 0.0010 ( 48.72%) 0.6980* C 2 s( 27.65%)p 2.61( 72.25%)d 0.00( 0.10%) 0.0000 0.5256 -0.0137 0.0034 -0.0005 -0.6244 -0.0054 -0.0080 0.0009 -0.4710 -0.0019 -0.0030 -0.0008 0.3326 0.0008 0.0022 0.0008 0.0204 0.0011 -0.0143 -0.0006 -0.0159 0.0042 0.0049 0.0005 -0.0094 0.0015 11. (1.98030) BD ( 1) C 1- C 9 ( 51.12%) 0.7150* C 1 s( 26.13%)p 2.82( 73.72%)d 0.01( 0.15%) 0.0000 0.5111 -0.0051 0.0000 0.0009 -0.7792 0.0070 0.0005 0.0025 0.3289 0.0055 0.0020 0.0012 -0.1471 -0.0072 -0.0018 -0.0007 -0.0221 0.0001 0.0087 0.0002 -0.0076 0.0029 0.0239 -0.0012 -0.0176 0.0012 ( 48.88%) 0.6991* C 9 s( 35.94%)p 1.78( 64.01%)d 0.00( 0.05%) 0.0000 0.5984 -0.0353 -0.0038 -0.0004 0.7348 -0.0193 0.0073 0.0043 -0.2951 0.0071 -0.0039 -0.0018 0.1124 0.0026 0.0004 0.0003 -0.0174 0.0024 0.0024 0.0006 -0.0035 0.0013 0.0124 0.0001 -0.0055 0.0004 12. (1.96360) BD ( 1) C 1- H 14 ( 60.84%) 0.7800* C 1 s( 21.67%)p 3.61( 78.24%)d 0.00( 0.08%) 0.0000 0.4654 0.0095 -0.0027 -0.0004 0.1142 -0.0007 -0.0023 -0.0002 -0.0601 0.0078 0.0019 -0.0001 0.8750 0.0054 -0.0018 0.0013 -0.0016 0.0006 0.0010 0.0024 -0.0002 -0.0016 0.0023 -0.0020 0.0283 0.0030 ( 39.16%) 0.6258* H 14 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0024 -0.0002 -0.0028 0.0019 -0.0245 13. (1.98008) BD ( 1) C 1- H 15 ( 59.76%) 0.7730* C 1 s( 22.74%)p 3.39( 77.18%)d 0.00( 0.08%) 0.0000 0.4768 0.0086 0.0008 -0.0006 0.0249 -0.0044 -0.0050 0.0000 -0.8204 -0.0014 0.0019 -0.0007 -0.3129 -0.0094 -0.0006 -0.0009 0.0030 -0.0020 0.0030 -0.0012 0.0183 0.0005 -0.0183 -0.0050 -0.0094 -0.0002 ( 40.24%) 0.6344* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0026 -0.0002 -0.0034 0.0234 0.0083 14. (1.98909) BD ( 1) C 2- C 3 ( 50.55%) 0.7110* C 2 s( 28.59%)p 2.50( 71.33%)d 0.00( 0.09%) 0.0000 0.5342 -0.0231 -0.0008 0.0000 0.7697 0.0180 0.0026 -0.0003 -0.2942 0.0094 -0.0037 -0.0001 0.1839 -0.0062 0.0021 0.0004 -0.0175 0.0008 0.0102 0.0001 -0.0096 0.0048 0.0139 0.0015 -0.0128 0.0013 ( 49.45%) 0.7032* C 3 s( 30.19%)p 2.31( 69.69%)d 0.00( 0.11%) 0.0000 0.5493 -0.0162 0.0002 0.0002 -0.7594 0.0057 -0.0082 -0.0029 0.2917 -0.0116 0.0007 0.0015 -0.1864 0.0078 -0.0004 -0.0011 -0.0174 0.0015 0.0111 -0.0010 -0.0050 0.0009 0.0210 -0.0021 -0.0149 0.0018 15. (1.97874) BD ( 1) C 2- H 7 ( 59.78%) 0.7732* C 2 s( 21.66%)p 3.61( 78.25%)d 0.00( 0.09%) 0.0000 0.4651 0.0172 -0.0014 0.0001 -0.1005 0.0038 -0.0010 0.0004 0.0306 0.0122 -0.0003 0.0000 -0.8782 0.0098 0.0045 -0.0007 0.0021 -0.0020 0.0064 0.0003 0.0027 -0.0028 0.0028 -0.0026 0.0286 0.0011 ( 40.22%) 0.6342* H 7 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0026 -0.0002 0.0030 -0.0028 0.0263 16. (1.97736) BD ( 1) C 2- H 8 ( 60.92%) 0.7805* C 2 s( 22.21%)p 3.50( 77.70%)d 0.00( 0.09%) 0.0000 0.4710 0.0166 -0.0010 0.0003 -0.0774 -0.0010 -0.0044 0.0012 0.8297 -0.0058 -0.0052 0.0007 0.2870 -0.0141 -0.0013 0.0001 -0.0040 -0.0012 -0.0028 0.0007 0.0192 -0.0023 -0.0194 -0.0027 -0.0087 -0.0003 ( 39.08%) 0.6251* H 8 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0027 -0.0004 0.0052 -0.0258 -0.0072 17. (1.98888) BD ( 1) C 3- H 4 ( 60.19%) 0.7758* C 3 s( 23.28%)p 3.29( 76.63%)d 0.00( 0.09%) 0.0000 0.4825 0.0025 0.0002 0.0000 0.6265 -0.0026 -0.0051 -0.0021 0.4955 0.0107 -0.0005 -0.0005 -0.3578 -0.0078 0.0006 0.0005 0.0201 0.0015 -0.0147 -0.0009 -0.0141 0.0010 0.0035 0.0002 -0.0074 0.0003 ( 39.81%) 0.6310* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0003 -0.0001 -0.0155 -0.0116 0.0084 18. (1.98959) BD ( 1) C 3- H 5 ( 59.81%) 0.7734* C 3 s( 23.27%)p 3.29( 76.64%)d 0.00( 0.09%) 0.0000 0.4823 0.0063 -0.0002 -0.0001 0.1316 -0.0144 -0.0028 -0.0003 -0.0108 0.0022 0.0009 0.0004 0.8653 0.0051 -0.0010 -0.0001 -0.0009 0.0009 0.0046 0.0020 -0.0002 -0.0002 0.0015 -0.0009 0.0302 0.0005 ( 40.19%) 0.6340* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0016 -0.0002 -0.0045 0.0002 -0.0212 19. (1.99022) BD ( 1) C 3- H 6 ( 59.67%) 0.7725* C 3 s( 23.26%)p 3.29( 76.64%)d 0.00( 0.09%) 0.0000 0.4823 0.0059 -0.0003 -0.0001 0.1067 -0.0146 -0.0024 -0.0003 -0.8171 -0.0028 0.0009 0.0002 -0.2951 -0.0035 -0.0006 -0.0004 -0.0033 -0.0016 -0.0005 -0.0014 0.0178 -0.0003 -0.0224 -0.0011 -0.0107 0.0004 ( 40.33%) 0.6350* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0016 -0.0002 -0.0041 0.0201 0.0072 20. (1.99545) BD ( 1) C 9- N 10 ( 38.08%) 0.6171* C 9 s( 30.71%)p 2.25( 69.19%)d 0.00( 0.10%) 0.0000 0.5540 0.0147 0.0014 0.0005 -0.6353 -0.0339 -0.0023 0.0041 -0.5152 -0.0067 -0.0015 0.0006 -0.1465 -0.0100 -0.0009 0.0007 0.0264 0.0059 0.0068 0.0009 0.0053 0.0030 0.0032 0.0006 -0.0127 0.0005 ( 61.92%) 0.7869* N 10 s( 39.55%)p 1.52( 60.24%)d 0.01( 0.21%) 0.0000 0.6289 -0.0036 -0.0002 0.0000 0.5751 -0.0134 0.0066 0.0008 0.5001 -0.0126 0.0056 0.0006 0.1455 -0.0032 0.0018 0.0002 0.0344 0.0017 0.0130 -0.0003 0.0106 0.0001 0.0043 0.0002 -0.0240 0.0014 21. (1.99399) BD ( 1) C 9- O 13 ( 35.08%) 0.5923* C 9 s( 32.28%)p 2.09( 67.59%)d 0.00( 0.13%) 0.0000 0.5671 0.0339 0.0040 -0.0001 -0.1181 -0.0210 -0.0025 0.0005 0.7984 0.0490 0.0014 0.0030 -0.1470 0.0092 0.0035 0.0001 -0.0110 -0.0025 0.0011 -0.0016 -0.0054 0.0000 -0.0267 -0.0095 -0.0176 -0.0026 ( 64.92%) 0.8057* O 13 s( 39.33%)p 1.53( 60.22%)d 0.01( 0.46%) 0.0000 0.6271 -0.0088 0.0023 0.0003 0.1571 -0.0001 -0.0011 0.0000 -0.7311 0.0187 0.0010 -0.0004 -0.2065 0.0035 0.0002 0.0005 -0.0200 -0.0008 -0.0030 -0.0001 0.0146 0.0003 -0.0542 -0.0021 -0.0315 -0.0011 22. (1.99204) BD ( 2) C 9- O 13 ( 29.22%) 0.5405* C 9 s( 1.02%)p97.13( 98.78%)d 0.20( 0.20%) 0.0000 0.1005 0.0084 -0.0001 0.0001 -0.1985 0.0060 0.0028 -0.0011 0.0775 0.0131 -0.0002 -0.0003 0.9697 -0.0396 -0.0182 0.0024 -0.0093 0.0008 -0.0087 0.0027 0.0426 -0.0039 -0.0012 -0.0015 -0.0005 0.0003 ( 70.78%) 0.8413* O 13 s( 1.30%)p75.42( 98.36%)d 0.26( 0.34%) 0.0000 0.1142 -0.0011 0.0000 0.0001 -0.1412 0.0035 -0.0010 0.0003 -0.2033 0.0044 0.0006 0.0001 0.9603 -0.0116 -0.0028 -0.0025 0.0053 0.0000 0.0100 0.0000 -0.0538 -0.0006 -0.0156 -0.0004 -0.0098 -0.0002 23. (1.99077) BD ( 1) N 10- H 11 ( 69.67%) 0.8347* N 10 s( 30.31%)p 2.29( 69.57%)d 0.00( 0.12%) 0.0000 0.5506 0.0060 -0.0005 0.0001 0.1128 0.0117 0.0063 0.0004 -0.8258 0.0222 0.0043 -0.0001 0.0161 0.0038 0.0012 0.0000 -0.0134 0.0002 0.0034 -0.0012 -0.0045 0.0005 -0.0237 -0.0029 -0.0195 0.0010 ( 30.33%) 0.5508* H 11 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0029 0.0000 -0.0047 0.0241 0.0000 24. (1.99079) BD ( 1) N 10- H 12 ( 70.25%) 0.8382* N 10 s( 29.49%)p 2.39( 70.39%)d 0.00( 0.11%) 0.0000 0.5431 0.0004 0.0010 -0.0001 -0.7972 0.0236 0.0028 0.0003 0.2528 0.0072 0.0040 0.0005 -0.0621 0.0042 0.0008 0.0000 -0.0196 -0.0012 0.0013 0.0002 0.0013 -0.0009 0.0174 0.0026 -0.0210 0.0016 ( 29.75%) 0.5454* H 12 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0055 -0.0005 0.0216 -0.0120 0.0016 ---------------- non-Lewis ---------------------------------------------------- 25. (0.01195) BD*( 1) C 1- C 2 ( 48.72%) 0.6980* C 1 s( 29.48%)p 2.39( 70.44%)d 0.00( 0.08%) 0.0000 0.5427 -0.0170 0.0007 0.0003 0.6144 -0.0072 0.0047 -0.0009 0.4620 0.0025 0.0030 0.0010 -0.3367 0.0037 -0.0013 -0.0012 0.0173 0.0026 -0.0124 -0.0015 -0.0149 0.0019 0.0013 0.0021 -0.0084 0.0010 ( 51.28%) -0.7161* C 2 s( 27.65%)p 2.61( 72.25%)d 0.00( 0.10%) 0.0000 0.5256 -0.0137 0.0034 -0.0005 -0.6244 -0.0054 -0.0080 0.0009 -0.4710 -0.0019 -0.0030 -0.0008 0.3326 0.0008 0.0022 0.0008 0.0204 0.0011 -0.0143 -0.0006 -0.0159 0.0042 0.0049 0.0005 -0.0094 0.0015 26. (0.06449) BD*( 1) C 1- C 9 ( 48.88%) 0.6991* C 1 s( 26.13%)p 2.82( 73.72%)d 0.01( 0.15%) 0.0000 -0.5111 0.0051 0.0000 -0.0009 0.7792 -0.0070 -0.0005 -0.0025 -0.3289 -0.0055 -0.0020 -0.0012 0.1471 0.0072 0.0018 0.0007 0.0221 -0.0001 -0.0087 -0.0002 0.0076 -0.0029 -0.0239 0.0012 0.0176 -0.0012 ( 51.12%) -0.7150* C 9 s( 35.94%)p 1.78( 64.01%)d 0.00( 0.05%) 0.0000 -0.5984 0.0353 0.0038 0.0004 -0.7348 0.0193 -0.0073 -0.0043 0.2951 -0.0071 0.0039 0.0018 -0.1124 -0.0026 -0.0004 -0.0003 0.0174 -0.0024 -0.0024 -0.0006 0.0035 -0.0013 -0.0124 -0.0001 0.0055 -0.0004 27. (0.01486) BD*( 1) C 1- H 14 ( 39.16%) 0.6258* C 1 s( 21.67%)p 3.61( 78.24%)d 0.00( 0.08%) 0.0000 -0.4654 -0.0095 0.0027 0.0004 -0.1142 0.0007 0.0023 0.0002 0.0601 -0.0078 -0.0019 0.0001 -0.8750 -0.0054 0.0018 -0.0013 0.0016 -0.0006 -0.0010 -0.0024 0.0002 0.0016 -0.0023 0.0020 -0.0283 -0.0030 ( 60.84%) -0.7800* H 14 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0024 0.0002 0.0028 -0.0019 0.0245 28. (0.01452) BD*( 1) C 1- H 15 ( 40.24%) 0.6344* C 1 s( 22.74%)p 3.39( 77.18%)d 0.00( 0.08%) 0.0000 -0.4768 -0.0086 -0.0008 0.0006 -0.0249 0.0044 0.0050 0.0000 0.8204 0.0014 -0.0019 0.0007 0.3129 0.0094 0.0006 0.0009 -0.0030 0.0020 -0.0030 0.0012 -0.0183 -0.0005 0.0183 0.0050 0.0094 0.0002 ( 59.76%) -0.7730* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0026 0.0002 0.0034 -0.0234 -0.0083 29. (0.00568) BD*( 1) C 2- C 3 ( 49.45%) 0.7032* C 2 s( 28.59%)p 2.50( 71.33%)d 0.00( 0.09%) 0.0000 -0.5342 0.0231 0.0008 0.0000 -0.7697 -0.0180 -0.0026 0.0003 0.2942 -0.0094 0.0037 0.0001 -0.1839 0.0062 -0.0021 -0.0004 0.0175 -0.0008 -0.0102 -0.0001 0.0096 -0.0048 -0.0139 -0.0015 0.0128 -0.0013 ( 50.55%) -0.7110* C 3 s( 30.19%)p 2.31( 69.69%)d 0.00( 0.11%) 0.0000 -0.5493 0.0162 -0.0002 -0.0002 0.7594 -0.0057 0.0082 0.0029 -0.2917 0.0116 -0.0007 -0.0015 0.1864 -0.0078 0.0004 0.0011 0.0174 -0.0015 -0.0111 0.0010 0.0050 -0.0009 -0.0210 0.0021 0.0149 -0.0018 30. (0.01585) BD*( 1) C 2- H 7 ( 40.22%) 0.6342* C 2 s( 21.66%)p 3.61( 78.25%)d 0.00( 0.09%) 0.0000 -0.4651 -0.0172 0.0014 -0.0001 0.1005 -0.0038 0.0010 -0.0004 -0.0306 -0.0122 0.0003 0.0000 0.8782 -0.0098 -0.0045 0.0007 -0.0021 0.0020 -0.0064 -0.0003 -0.0027 0.0028 -0.0028 0.0026 -0.0286 -0.0011 ( 59.78%) -0.7732* H 7 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0026 0.0002 -0.0030 0.0028 -0.0263 31. (0.01565) BD*( 1) C 2- H 8 ( 39.08%) 0.6251* C 2 s( 22.21%)p 3.50( 77.70%)d 0.00( 0.09%) 0.0000 -0.4710 -0.0166 0.0010 -0.0003 0.0774 0.0010 0.0044 -0.0012 -0.8297 0.0058 0.0052 -0.0007 -0.2870 0.0141 0.0013 -0.0001 0.0040 0.0012 0.0028 -0.0007 -0.0192 0.0023 0.0194 0.0027 0.0087 0.0003 ( 60.92%) -0.7805* H 8 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0027 0.0004 -0.0052 0.0258 0.0072 32. (0.00544) BD*( 1) C 3- H 4 ( 39.81%) 0.6310* C 3 s( 23.28%)p 3.29( 76.63%)d 0.00( 0.09%) 0.0000 -0.4825 -0.0025 -0.0002 0.0000 -0.6265 0.0026 0.0051 0.0021 -0.4955 -0.0107 0.0005 0.0005 0.3578 0.0078 -0.0006 -0.0005 -0.0201 -0.0015 0.0147 0.0009 0.0141 -0.0010 -0.0035 -0.0002 0.0074 -0.0003 ( 60.19%) -0.7758* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0003 0.0001 0.0155 0.0116 -0.0084 33. (0.00892) BD*( 1) C 3- H 5 ( 40.19%) 0.6340* C 3 s( 23.27%)p 3.29( 76.64%)d 0.00( 0.09%) 0.0000 -0.4823 -0.0063 0.0002 0.0001 -0.1316 0.0144 0.0028 0.0003 0.0108 -0.0022 -0.0009 -0.0004 -0.8653 -0.0051 0.0010 0.0001 0.0009 -0.0009 -0.0046 -0.0020 0.0002 0.0002 -0.0015 0.0009 -0.0302 -0.0005 ( 59.81%) -0.7734* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0016 0.0002 0.0045 -0.0002 0.0212 34. (0.00916) BD*( 1) C 3- H 6 ( 40.33%) 0.6350* C 3 s( 23.26%)p 3.29( 76.64%)d 0.00( 0.09%) 0.0000 -0.4823 -0.0059 0.0003 0.0001 -0.1067 0.0146 0.0024 0.0003 0.8171 0.0028 -0.0009 -0.0002 0.2951 0.0035 0.0006 0.0004 0.0033 0.0016 0.0005 0.0014 -0.0178 0.0003 0.0224 0.0011 0.0107 -0.0004 ( 59.67%) -0.7725* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0016 0.0002 0.0041 -0.0201 -0.0072 35. (0.07045) BD*( 1) C 9- N 10 ( 61.92%) 0.7869* C 9 s( 30.71%)p 2.25( 69.19%)d 0.00( 0.10%) 0.0000 0.5540 0.0147 0.0014 0.0005 -0.6353 -0.0339 -0.0023 0.0041 -0.5152 -0.0067 -0.0015 0.0006 -0.1465 -0.0100 -0.0009 0.0007 0.0264 0.0059 0.0068 0.0009 0.0053 0.0030 0.0032 0.0006 -0.0127 0.0005 ( 38.08%) -0.6171* N 10 s( 39.55%)p 1.52( 60.24%)d 0.01( 0.21%) 0.0000 0.6289 -0.0036 -0.0002 0.0000 0.5751 -0.0134 0.0066 0.0008 0.5001 -0.0126 0.0056 0.0006 0.1455 -0.0032 0.0018 0.0002 0.0344 0.0017 0.0130 -0.0003 0.0106 0.0001 0.0043 0.0002 -0.0240 0.0014 36. (0.02211) BD*( 1) C 9- O 13 ( 64.92%) 0.8057* C 9 s( 32.28%)p 2.09( 67.59%)d 0.00( 0.13%) 0.0000 0.5671 0.0339 0.0040 -0.0001 -0.1181 -0.0210 -0.0025 0.0005 0.7984 0.0490 0.0014 0.0030 -0.1470 0.0092 0.0035 0.0001 -0.0110 -0.0025 0.0011 -0.0016 -0.0054 0.0000 -0.0267 -0.0095 -0.0176 -0.0026 ( 35.08%) -0.5923* O 13 s( 39.33%)p 1.53( 60.22%)d 0.01( 0.46%) 0.0000 0.6271 -0.0088 0.0023 0.0003 0.1571 -0.0001 -0.0011 0.0000 -0.7311 0.0187 0.0010 -0.0004 -0.2065 0.0035 0.0002 0.0005 -0.0200 -0.0008 -0.0030 -0.0001 0.0146 0.0003 -0.0542 -0.0021 -0.0315 -0.0011 37. (0.25844) BD*( 2) C 9- O 13 ( 70.78%) 0.8413* C 9 s( 1.02%)p97.13( 98.78%)d 0.20( 0.20%) 0.0000 0.1005 0.0084 -0.0001 0.0001 -0.1985 0.0060 0.0028 -0.0011 0.0775 0.0131 -0.0002 -0.0003 0.9697 -0.0396 -0.0182 0.0024 -0.0093 0.0008 -0.0087 0.0027 0.0426 -0.0039 -0.0012 -0.0015 -0.0005 0.0003 ( 29.22%) -0.5405* O 13 s( 1.30%)p75.42( 98.36%)d 0.26( 0.34%) 0.0000 0.1142 -0.0011 0.0000 0.0001 -0.1412 0.0035 -0.0010 0.0003 -0.2033 0.0044 0.0006 0.0001 0.9603 -0.0116 -0.0028 -0.0025 0.0053 0.0000 0.0100 0.0000 -0.0538 -0.0006 -0.0156 -0.0004 -0.0098 -0.0002 38. (0.00896) BD*( 1) N 10- H 11 ( 30.33%) 0.5508* N 10 s( 30.31%)p 2.29( 69.57%)d 0.00( 0.12%) 0.0000 -0.5506 -0.0060 0.0005 -0.0001 -0.1128 -0.0117 -0.0063 -0.0004 0.8258 -0.0222 -0.0043 0.0001 -0.0161 -0.0038 -0.0012 0.0000 0.0134 -0.0002 -0.0034 0.0012 0.0045 -0.0005 0.0237 0.0029 0.0195 -0.0010 ( 69.67%) -0.8347* H 11 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0029 0.0000 0.0047 -0.0241 0.0000 39. (0.00963) BD*( 1) N 10- H 12 ( 29.75%) 0.5454* N 10 s( 29.49%)p 2.39( 70.39%)d 0.00( 0.11%) 0.0000 -0.5431 -0.0004 -0.0010 0.0001 0.7972 -0.0236 -0.0028 -0.0003 -0.2528 -0.0072 -0.0040 -0.0005 0.0621 -0.0042 -0.0008 0.0000 0.0196 0.0012 -0.0013 -0.0002 -0.0013 0.0009 -0.0174 -0.0026 0.0210 -0.0016 ( 70.25%) -0.8382* H 12 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0055 0.0005 -0.0216 0.0120 -0.0016 40. (0.00332) RY ( 1) C 1 s( 1.38%)p68.39( 94.70%)d 2.83( 3.92%) 0.0000 0.0009 0.0965 0.0672 -0.0039 0.0002 -0.5319 -0.0057 0.0491 0.0062 -0.6893 -0.0243 0.0312 0.0091 -0.4252 -0.0629 -0.0100 0.0193 -0.0264 0.0036 0.0368 -0.0010 0.0405 0.1094 -0.1279 -0.0672 -0.0475 41. (0.00276) RY ( 2) C 1 s( 5.89%)p14.68( 86.53%)d 1.28( 7.57%) 0.0000 0.0091 0.2423 -0.0053 0.0113 0.0011 0.6612 -0.0287 0.0255 0.0094 -0.6220 -0.0057 -0.0288 -0.0047 0.1966 -0.0130 0.0017 -0.0311 0.0300 -0.0131 0.0367 -0.0053 -0.0521 -0.2247 -0.1122 0.0806 0.0019 42. (0.00129) RY ( 3) C 1 s( 4.95%)p16.59( 82.20%)d 2.59( 12.85%) 0.0000 -0.0007 0.2205 -0.0299 -0.0033 0.0120 0.3304 -0.0773 -0.0432 0.0177 0.2447 -0.1417 -0.0596 0.0030 -0.7862 0.0479 -0.0246 -0.0042 0.1145 0.1027 -0.0198 0.2596 -0.0728 -0.1252 -0.0397 -0.0588 -0.1048 43. (0.00111) RY ( 4) C 1 s( 60.83%)p 0.35( 21.07%)d 0.30( 18.10%) 0.0000 0.0033 0.7772 0.0638 0.0100 -0.0007 -0.1927 0.2053 0.0143 0.0110 0.1461 -0.1751 0.0713 -0.0184 0.1845 0.1957 0.0362 0.1130 -0.0429 0.1659 -0.1500 0.0036 -0.1332 0.1167 -0.1477 0.2200 0.1217 44. (0.00044) RY ( 5) C 1 s( 40.02%)p 1.01( 40.39%)d 0.49( 19.59%) 0.0000 0.0017 -0.0411 0.6312 -0.0054 -0.0072 0.0923 0.5463 0.1154 -0.0054 0.0092 -0.2343 0.0918 0.0106 -0.0408 -0.0139 -0.1350 0.1698 0.0171 -0.1464 0.1133 -0.0547 0.1845 -0.1140 0.2301 -0.1401 -0.0993 45. (0.00025) RY ( 6) C 1 s( 12.92%)p 1.66( 21.48%)d 5.08( 65.60%) 0.0000 0.0041 0.2700 -0.2350 0.0331 -0.0089 -0.2793 -0.0575 -0.1910 0.0184 0.0192 -0.1915 -0.0781 0.0040 0.1377 -0.1708 -0.0722 -0.1875 0.0345 -0.1761 0.1824 0.1121 0.0318 -0.6240 0.3277 -0.2089 -0.0371 46. (0.00021) RY ( 7) C 1 s( 9.46%)p 3.24( 30.67%)d 6.33( 59.88%) 0.0000 0.0047 -0.1791 0.2482 0.0291 0.0058 -0.0605 -0.3182 0.2250 0.0112 -0.0591 -0.2257 0.2077 -0.0047 0.0535 0.2046 -0.0931 -0.1705 -0.3368 0.5352 -0.0502 0.1569 -0.0914 -0.2232 0.2263 0.1804 -0.0272 47. (0.00017) RY ( 8) C 1 s( 0.62%)p24.98( 15.45%)d99.99( 83.93%) 0.0000 -0.0030 0.0657 0.0431 -0.0030 0.0035 0.0116 -0.0270 -0.1580 -0.0022 0.0511 0.0983 -0.1207 0.0052 0.0379 -0.3164 0.0145 0.2659 0.1462 0.6848 0.3129 -0.3022 0.1389 -0.0560 -0.0966 -0.2381 0.0239 48. (0.00010) RY ( 9) C 1 s( 2.40%)p17.76( 42.56%)d22.97( 55.04%) 0.0000 -0.0026 0.0152 0.1359 0.0726 0.0113 0.0167 -0.3102 0.0738 -0.0014 0.0426 -0.3490 0.2308 0.0109 0.2075 -0.0729 -0.3134 -0.0793 0.2578 -0.0973 0.1385 0.2321 -0.1346 0.2577 -0.3221 -0.4502 0.0652 49. (0.00008) RY (10) C 1 s( 4.99%)p 5.26( 26.25%)d13.77( 68.76%) 50. (0.00005) RY (11) C 1 s( 0.45%)p99.99( 60.22%)d86.77( 39.32%) 51. (0.00002) RY (12) C 1 s( 8.56%)p 3.62( 31.03%)d 7.05( 60.40%) 52. (0.00001) RY (13) C 1 s( 26.97%)p 1.97( 53.05%)d 0.74( 19.99%) 53. (0.00001) RY (14) C 1 s( 1.85%)p18.84( 34.84%)d34.24( 63.31%) 54. (0.00000) RY (15) C 1 s( 0.17%)p99.99( 45.52%)d99.99( 54.31%) 55. (0.00000) RY (16) C 1 s( 14.16%)p 1.58( 22.39%)d 4.48( 63.45%) 56. (0.00000) RY (17) C 1 s( 5.98%)p 4.74( 28.34%)d10.97( 65.67%) 57. (0.00000) RY (18) C 1 s( 7.77%)p 5.70( 44.28%)d 6.17( 47.95%) 58. (0.00000) RY (19) C 1 s( 34.30%)p 1.00( 34.34%)d 0.91( 31.36%) 59. (0.00000) RY (20) C 1 s( 50.79%)p 0.69( 34.86%)d 0.28( 14.34%) 60. (0.00000) RY (21) C 1 s( 1.24%)p36.11( 44.90%)d43.31( 53.86%) 61. (0.00000) RY (22) C 1 s( 4.25%)p 1.26( 5.35%)d21.25( 90.39%) 62. (0.00303) RY ( 1) C 2 s( 12.78%)p 6.46( 82.54%)d 0.37( 4.67%) 0.0000 -0.0006 0.3445 0.0950 -0.0111 -0.0029 0.7620 0.0046 0.0560 -0.0070 -0.3127 -0.0247 -0.0124 0.0138 0.3766 -0.0320 -0.0001 -0.0102 -0.0012 -0.0095 0.0251 -0.0011 -0.0881 -0.0381 -0.1464 0.1172 0.0391 63. (0.00248) RY ( 2) C 2 s( 0.46%)p99.99( 91.89%)d16.76( 7.65%) 0.0000 -0.0003 0.0558 0.0378 -0.0046 0.0006 0.1037 -0.0518 0.0164 -0.0180 -0.5900 -0.0127 0.0416 -0.0218 -0.7417 -0.0235 0.0616 -0.0198 0.0039 -0.0553 -0.0014 0.1009 0.0204 -0.1309 -0.0792 -0.1628 -0.1119 64. (0.00094) RY ( 3) C 2 s( 10.77%)p 5.49( 59.09%)d 2.80( 30.14%) 0.0000 0.0137 0.3278 -0.0052 -0.0011 0.0112 -0.5238 0.2083 -0.0965 -0.0232 -0.3743 0.2088 0.0593 0.0132 0.2602 -0.0790 -0.0418 -0.1617 -0.2065 0.1437 0.0978 0.2346 -0.2545 -0.1098 -0.2341 0.1174 0.0451 65. (0.00032) RY ( 4) C 2 s( 23.17%)p 2.18( 50.56%)d 1.13( 26.27%) 0.0000 -0.0019 0.4105 -0.2488 -0.0364 0.0248 -0.0972 -0.5237 -0.2958 -0.0133 0.0829 -0.1714 0.2220 0.0074 -0.0181 0.1743 -0.1316 0.3984 -0.1110 -0.2044 -0.0142 -0.0104 -0.0660 -0.1948 0.0516 0.0675 0.0062 66. (0.00026) RY ( 5) C 2 s( 0.16%)p99.99( 16.58%)d99.99( 83.26%) 0.0000 0.0009 0.0349 0.0146 -0.0118 0.0021 -0.0449 -0.0544 -0.0608 -0.0034 0.0350 -0.1834 -0.0135 0.0024 -0.0154 -0.3459 -0.0473 0.0861 0.4655 0.1008 0.7508 0.0319 -0.0069 -0.0214 -0.0156 0.0950 -0.1544 67. (0.00018) RY ( 6) C 2 s( 31.68%)p 0.76( 24.09%)d 1.40( 44.24%) 0.0000 0.0034 -0.0597 0.5595 0.0117 0.0157 -0.0157 -0.1281 0.0672 -0.0089 0.1091 0.3559 -0.1902 0.0032 -0.0150 -0.1485 0.1494 0.2911 0.0385 -0.1033 -0.0851 0.1671 -0.1554 -0.4531 0.2063 0.1932 -0.0316 68. (0.00013) RY ( 7) C 2 s( 5.32%)p12.57( 66.93%)d 5.21( 27.75%) 0.0000 0.0017 -0.0023 0.2291 0.0273 0.0019 -0.1082 -0.2715 -0.5380 0.0142 -0.3025 0.0611 -0.2879 -0.0106 0.2199 -0.0905 0.2438 -0.0368 0.0454 -0.0053 -0.0549 -0.1550 0.2405 0.3209 0.1755 -0.2294 -0.0526 69. (0.00009) RY ( 8) C 2 s( 28.41%)p 0.60( 16.95%)d 1.92( 54.65%) 70. (0.00005) RY ( 9) C 2 s( 6.96%)p 3.98( 27.74%)d 9.38( 65.29%) 71. (0.00003) RY (10) C 2 s( 5.75%)p 8.13( 46.77%)d 8.25( 47.47%) 72. (0.00002) RY (11) C 2 s( 9.86%)p 3.00( 29.59%)d 6.14( 60.55%) 73. (0.00000) RY (12) C 2 s( 13.53%)p 3.91( 52.86%)d 2.48( 33.60%) 74. (0.00000) RY (13) C 2 s( 10.83%)p 2.72( 29.49%)d 5.51( 59.68%) 75. (0.00000) RY (14) C 2 s( 24.07%)p 1.59( 38.16%)d 1.57( 37.77%) 76. (0.00000) RY (15) C 2 s( 9.83%)p 5.96( 58.59%)d 3.21( 31.57%) 77. (0.00000) RY (16) C 2 s( 18.44%)p 1.88( 34.68%)d 2.54( 46.88%) 78. (0.00000) RY (17) C 2 s( 10.02%)p 4.23( 42.37%)d 4.75( 47.61%) 79. (0.00000) RY (18) C 2 s( 22.79%)p 1.95( 44.43%)d 1.44( 32.77%) 80. (0.00000) RY (19) C 2 s( 29.03%)p 0.25( 7.38%)d 2.19( 63.59%) 81. (0.00000) RY (20) C 2 s( 6.02%)p 5.17( 31.11%)d10.44( 62.87%) 82. (0.00000) RY (21) C 2 s( 12.54%)p 3.09( 38.76%)d 3.88( 48.71%) 83. (0.00000) RY (22) C 2 s( 7.46%)p 1.33( 9.90%)d11.07( 82.64%) 84. (0.00231) RY ( 1) C 3 s( 5.56%)p15.98( 88.87%)d 1.00( 5.57%) 0.0000 -0.0073 0.2355 -0.0043 0.0078 0.0045 -0.6035 0.0448 0.0117 0.0168 -0.5755 -0.0126 -0.0108 -0.0126 0.4362 0.0115 0.0095 -0.0957 -0.0698 0.0682 0.0546 0.0102 -0.0316 -0.1503 -0.0403 0.0929 0.0099 85. (0.00081) RY ( 2) C 3 s( 0.01%)p 1.00( 80.04%)d 0.25( 19.95%) 0.0000 0.0002 0.0013 0.0091 -0.0023 -0.0005 0.0303 -0.0063 0.0061 -0.0112 0.5176 -0.0133 0.0448 -0.0159 0.7241 -0.0404 0.0544 0.0936 0.1369 0.1430 0.1903 -0.1330 -0.0203 0.1515 0.0557 0.2588 0.0649 86. (0.00015) RY ( 3) C 3 s( 3.21%)p24.86( 79.84%)d 5.28( 16.95%) 0.0000 0.0083 0.0402 0.1738 0.0143 -0.0019 0.3563 0.4917 -0.3472 -0.0074 -0.2812 -0.2971 0.2020 0.0040 0.1769 0.2285 -0.1314 0.3049 -0.0383 -0.2329 0.0663 0.0463 -0.0433 0.1050 0.0224 0.0044 -0.0306 87. (0.00008) RY ( 4) C 3 s( 0.63%)p11.40( 7.14%)d99.99( 92.24%) 88. (0.00006) RY ( 5) C 3 s( 37.82%)p 0.64( 24.03%)d 1.01( 38.16%) 89. (0.00004) RY ( 6) C 3 s( 2.87%)p22.55( 64.75%)d11.28( 32.38%) 90. (0.00001) RY ( 7) C 3 s( 31.32%)p 0.48( 15.06%)d 1.71( 53.62%) 91. (0.00000) RY ( 8) C 3 s( 15.64%)p 1.35( 21.05%)d 4.05( 63.31%) 92. (0.00000) RY ( 9) C 3 s( 17.10%)p 1.77( 30.23%)d 3.08( 52.66%) 93. (0.00000) RY (10) C 3 s( 26.96%)p 0.68( 18.34%)d 2.03( 54.70%) 94. (0.00000) RY (11) C 3 s( 13.73%)p 2.67( 36.66%)d 3.61( 49.61%) 95. (0.00000) RY (12) C 3 s( 6.48%)p 7.75( 50.24%)d 6.68( 43.28%) 96. (0.00000) RY (13) C 3 s( 4.89%)p15.97( 78.13%)d 3.47( 16.98%) 97. (0.00000) RY (14) C 3 s( 9.03%)p 2.66( 24.04%)d 7.41( 66.93%) 98. (0.00000) RY (15) C 3 s( 24.01%)p 2.23( 53.58%)d 0.93( 22.41%) 99. (0.00000) RY (16) C 3 s( 19.57%)p 2.17( 42.43%)d 1.94( 37.99%) 100. (0.00000) RY (17) C 3 s( 9.16%)p 5.60( 51.27%)d 4.32( 39.58%) 101. (0.00000) RY (18) C 3 s( 17.33%)p 1.99( 34.49%)d 2.78( 48.18%) 102. (0.00000) RY (19) C 3 s( 27.99%)p 1.09( 30.59%)d 1.48( 41.42%) 103. (0.00000) RY (20) C 3 s( 16.52%)p 2.01( 33.27%)d 3.04( 50.21%) 104. (0.00000) RY (21) C 3 s( 0.09%)p99.99( 12.34%)d99.99( 87.57%) 105. (0.00000) RY (22) C 3 s( 10.06%)p 2.39( 24.03%)d 6.55( 65.90%) 106. (0.00060) RY ( 1) H 4 s( 94.55%)p 0.06( 5.45%) 0.0047 0.9724 0.0023 0.2244 0.0545 -0.0335 107. (0.00007) RY ( 2) H 4 s( 29.08%)p 2.44( 70.92%) 108. (0.00005) RY ( 3) H 4 s( 0.03%)p99.99( 99.97%) 109. (0.00001) RY ( 4) H 4 s( 15.28%)p 5.54( 84.72%) 110. (0.00001) RY ( 5) H 4 s( 61.11%)p 0.64( 38.89%) 111. (0.00101) RY ( 1) H 5 s( 97.86%)p 0.02( 2.14%) 0.0038 0.9892 0.0014 0.1101 -0.0551 0.0789 112. (0.00008) RY ( 2) H 5 s( 37.71%)p 1.65( 62.29%) 113. (0.00005) RY ( 3) H 5 s( 6.35%)p14.74( 93.65%) 114. (0.00003) RY ( 4) H 5 s( 6.47%)p14.44( 93.53%) 115. (0.00002) RY ( 5) H 5 s( 51.65%)p 0.94( 48.35%) 116. (0.00100) RY ( 1) H 6 s( 98.10%)p 0.02( 1.90%) 0.0036 0.9905 0.0015 0.1044 -0.0868 0.0226 117. (0.00008) RY ( 2) H 6 s( 36.12%)p 1.77( 63.88%) 118. (0.00005) RY ( 3) H 6 s( 9.63%)p 9.39( 90.37%) 119. (0.00003) RY ( 4) H 6 s( 2.43%)p40.18( 97.57%) 120. (0.00002) RY ( 5) H 6 s( 53.77%)p 0.86( 46.23%) 121. (0.00183) RY ( 1) H 7 s( 98.93%)p 0.01( 1.07%) 0.0047 0.9946 0.0010 -0.0183 0.0738 -0.0702 122. (0.00012) RY ( 2) H 7 s( 0.61%)p99.99( 99.39%) -0.0009 -0.0077 0.0777 -0.9863 -0.0036 0.1455 123. (0.00007) RY ( 3) H 7 s( 29.78%)p 2.36( 70.22%) 124. (0.00002) RY ( 4) H 7 s( 1.24%)p79.52( 98.76%) 125. (0.00001) RY ( 5) H 7 s( 69.51%)p 0.44( 30.49%) 126. (0.00169) RY ( 1) H 8 s( 98.63%)p 0.01( 1.37%) 0.0050 0.9931 0.0019 -0.0665 0.0884 -0.0385 127. (0.00016) RY ( 2) H 8 s( 20.45%)p 3.89( 79.55%) -0.0007 -0.0433 0.4501 -0.8697 -0.1943 -0.0372 128. (0.00007) RY ( 3) H 8 s( 45.04%)p 1.22( 54.96%) 129. (0.00003) RY ( 4) H 8 s( 33.98%)p 1.94( 66.02%) 130. (0.00002) RY ( 5) H 8 s( 1.98%)p49.62( 98.02%) 131. (0.01516) RY ( 1) C 9 s( 13.78%)p 6.20( 85.46%)d 0.06( 0.76%) 0.0000 -0.0384 0.3682 -0.0270 0.0012 0.0156 -0.2291 0.0012 0.0051 -0.0450 0.8933 -0.0426 -0.0006 -0.0028 0.0010 -0.0030 0.0020 0.0153 -0.0164 0.0027 0.0009 -0.0013 0.0032 0.0669 -0.0413 0.0175 -0.0252 132. (0.00652) RY ( 2) C 9 s( 1.15%)p66.84( 76.86%)d19.13( 21.99%) 0.0000 -0.0284 0.0406 0.0947 -0.0090 0.0261 -0.8294 -0.0459 -0.0892 0.0188 -0.2195 0.0402 -0.0266 0.0102 -0.1342 -0.0046 -0.0296 0.4394 0.0046 0.0365 -0.0091 0.0735 -0.0162 -0.1294 0.0248 -0.0278 0.0404 133. (0.00308) RY ( 3) C 9 s( 1.00%)p22.08( 21.97%)d77.40( 77.03%) 0.0000 0.0026 0.0966 0.0178 -0.0175 0.0185 0.1097 0.0459 -0.0401 0.0021 -0.0099 -0.0271 -0.0163 -0.0557 -0.3941 -0.2049 0.0458 -0.0881 0.0466 0.1238 -0.0105 0.8428 -0.1489 -0.0064 -0.0074 0.1039 0.0390 134. (0.00202) RY ( 4) C 9 s( 5.12%)p 5.70( 29.18%)d12.84( 65.70%) 0.0000 0.0150 0.2066 0.0875 -0.0247 0.0296 0.4702 -0.0576 -0.2050 -0.0079 0.0440 -0.0001 0.0398 0.0012 -0.1419 0.0211 -0.0172 0.7197 0.0130 -0.1461 -0.0278 -0.0349 0.0588 -0.2575 -0.1496 -0.1455 0.0470 135. (0.00145) RY ( 5) C 9 s( 20.16%)p 1.86( 37.49%)d 2.10( 42.35%) 0.0000 -0.0054 0.4443 0.0645 -0.0010 0.0144 -0.0507 0.1319 -0.0359 -0.0084 -0.1867 -0.0227 -0.0001 -0.0140 -0.5633 0.0118 0.0183 -0.3418 0.0201 -0.3315 -0.0589 -0.2787 0.0469 0.0711 -0.0659 -0.2543 0.1975 136. (0.00106) RY ( 6) C 9 s( 31.83%)p 0.85( 27.17%)d 1.29( 41.00%) 0.0000 -0.0001 0.5440 -0.1480 -0.0222 0.0158 -0.0463 -0.0077 -0.1221 -0.0268 -0.2372 -0.0546 0.1933 0.0160 0.3926 0.0503 -0.0092 -0.2102 -0.0786 0.1383 -0.0012 0.0750 -0.0425 -0.3884 -0.3802 0.1370 -0.1374 137. (0.00038) RY ( 7) C 9 s( 33.90%)p 0.64( 21.85%)d 1.31( 44.25%) 0.0000 -0.0147 -0.2982 0.4986 0.0347 -0.0091 -0.0544 0.1641 0.2290 -0.0162 0.1532 -0.0739 0.2877 -0.0018 0.1095 -0.0921 -0.0600 -0.1455 -0.0261 -0.1249 -0.2465 0.0749 -0.0622 -0.4153 -0.2154 -0.2427 0.2389 138. (0.00022) RY ( 8) C 9 s( 15.39%)p 1.28( 19.70%)d 4.22( 64.91%) 0.0000 0.0007 0.2183 0.3236 0.0381 0.0052 0.0677 0.3504 -0.0365 0.0040 -0.0498 0.1607 -0.1149 0.0124 0.1116 0.0245 -0.1163 0.0327 0.4821 0.5264 -0.1014 -0.0702 0.2168 0.1336 0.0854 0.0405 0.2229 139. (0.00006) RY ( 9) C 9 s( 2.70%)p 5.95( 16.09%)d30.04( 81.21%) 140. (0.00005) RY (10) C 9 s( 24.36%)p 1.42( 34.55%)d 1.69( 41.09%) 141. (0.00002) RY (11) C 9 s( 6.69%)p 3.34( 22.35%)d10.60( 70.96%) 142. (0.00001) RY (12) C 9 s( 7.43%)p 7.00( 52.04%)d 5.45( 40.53%) 143. (0.00000) RY (13) C 9 s( 7.82%)p 5.38( 42.09%)d 6.40( 50.09%) 144. (0.00000) RY (14) C 9 s( 6.01%)p 4.51( 27.07%)d11.14( 66.92%) 145. (0.00000) RY (15) C 9 s( 2.41%)p26.55( 64.09%)d13.88( 33.50%) 146. (0.00000) RY (16) C 9 s( 13.67%)p 3.70( 50.65%)d 2.61( 35.68%) 147. (0.00000) RY (17) C 9 s( 6.66%)p11.96( 79.64%)d 2.06( 13.71%) 148. (0.00000) RY (18) C 9 s( 38.13%)p 0.91( 34.75%)d 0.71( 27.12%) 149. (0.00000) RY (19) C 9 s( 15.74%)p 4.52( 71.12%)d 0.83( 13.14%) 150. (0.00000) RY (20) C 9 s( 0.48%)p50.35( 24.11%)d99.99( 75.41%) 151. (0.00000) RY (21) C 9 s( 3.89%)p 5.62( 21.85%)d19.08( 74.26%) 152. (0.00000) RY (22) C 9 s( 41.73%)p 0.97( 40.35%)d 0.43( 17.92%) 153. (0.00250) RY ( 1) N 10 s( 3.26%)p28.02( 91.49%)d 1.61( 5.25%) 0.0000 -0.0017 0.1694 0.0620 -0.0098 -0.0131 -0.7510 0.1088 -0.0136 0.0094 0.5562 0.0974 0.0102 -0.0102 0.1321 0.0453 -0.0067 0.0232 -0.0034 0.0131 0.0044 -0.0588 -0.0095 -0.1190 0.1594 -0.0923 -0.0112 154. (0.00201) RY ( 2) N 10 s( 0.09%)p99.99( 91.28%)d99.91( 8.63%) 0.0000 -0.0039 -0.0004 0.0284 -0.0065 -0.0060 0.0014 0.0528 -0.0096 -0.0009 0.2320 0.0135 0.0117 0.0329 -0.9208 -0.0807 0.0186 -0.0591 -0.0102 0.0372 0.0895 0.2660 0.0156 -0.0034 0.0311 0.0007 0.0370 155. (0.00089) RY ( 3) N 10 s( 26.12%)p 2.08( 54.27%)d 0.75( 19.60%) 0.0000 0.0054 0.5044 -0.0821 0.0064 -0.0198 -0.2670 -0.0275 0.0159 -0.0032 -0.5825 0.3342 -0.0316 -0.0006 -0.1334 -0.0178 0.0005 0.0270 0.0498 -0.0940 0.0229 0.0652 0.0128 -0.4134 -0.0760 0.0068 -0.0484 156. (0.00030) RY ( 4) N 10 s( 7.83%)p 4.40( 34.47%)d 7.36( 57.69%) 0.0000 0.0058 0.1370 0.2410 0.0384 0.0079 0.3211 -0.2864 0.0498 0.0341 0.3213 -0.2172 0.0233 0.0016 0.0513 -0.0387 0.0269 -0.1256 0.0934 -0.0419 0.0052 -0.0996 0.0480 -0.7065 0.0199 0.1860 -0.0655 157. (0.00019) RY ( 5) N 10 s( 14.13%)p 2.31( 32.66%)d 3.77( 53.21%) 0.0000 -0.0140 0.3704 -0.0620 -0.0095 0.0329 0.2812 0.3398 0.0531 0.0215 0.2268 0.2297 -0.0030 0.0065 0.1246 -0.0892 0.0002 -0.5915 0.1440 -0.2396 0.0382 0.0564 -0.0200 0.1632 -0.1584 -0.2148 -0.0345 158. (0.00009) RY ( 6) N 10 s( 10.48%)p 2.44( 25.56%)d 6.11( 63.96%) 159. (0.00003) RY ( 7) N 10 s( 10.41%)p 7.02( 73.08%)d 1.59( 16.52%) 160. (0.00002) RY ( 8) N 10 s( 1.64%)p34.20( 56.16%)d25.70( 42.20%) 161. (0.00001) RY ( 9) N 10 s( 29.61%)p 1.18( 34.94%)d 1.20( 35.44%) 162. (0.00001) RY (10) N 10 s( 36.74%)p 0.72( 26.32%)d 1.01( 36.94%) 163. (0.00001) RY (11) N 10 s( 9.31%)p 5.16( 47.99%)d 4.59( 42.70%) 164. (0.00000) RY (12) N 10 s( 26.26%)p 1.86( 48.82%)d 0.95( 24.93%) 165. (0.00000) RY (13) N 10 s( 5.60%)p14.20( 79.48%)d 2.67( 14.92%) 166. (0.00000) RY (14) N 10 s( 2.60%)p 8.81( 22.90%)d28.65( 74.50%) 167. (0.00000) RY (15) N 10 s( 32.40%)p 0.96( 31.21%)d 1.12( 36.39%) 168. (0.00000) RY (16) N 10 s( 51.95%)p 0.28( 14.37%)d 0.65( 33.68%) 169. (0.00000) RY (17) N 10 s( 4.12%)p 2.21( 9.09%)d21.05( 86.79%) 170. (0.00000) RY (18) N 10 s( 1.60%)p24.34( 38.97%)d37.12( 59.43%) 171. (0.00000) RY (19) N 10 s( 0.04%)p18.74( 0.68%)d99.99( 99.28%) 172. (0.00000) RY (20) N 10 s( 17.97%)p 1.80( 32.28%)d 2.77( 49.75%) 173. (0.00000) RY (21) N 10 s( 0.58%)p68.47( 39.76%)d99.99( 59.66%) 174. (0.00000) RY (22) N 10 s( 7.44%)p 1.95( 14.48%)d10.49( 78.08%) 175. (0.00061) RY ( 1) H 11 s( 13.93%)p 6.18( 86.07%) 0.0016 0.3704 -0.0457 -0.1766 -0.0564 0.9090 176. (0.00061) RY ( 2) H 11 s( 83.62%)p 0.20( 16.38%) 0.0010 0.9139 0.0329 -0.1042 0.0489 -0.3880 177. (0.00021) RY ( 3) H 11 s( 71.12%)p 0.41( 28.88%) -0.0132 -0.0432 0.8421 -0.1236 0.5185 0.0681 178. (0.00005) RY ( 4) H 11 s( 2.96%)p32.75( 97.04%) 179. (0.00002) RY ( 5) H 11 s( 28.42%)p 2.52( 71.58%) 180. (0.00232) RY ( 1) H 12 s( 99.51%)p 0.00( 0.49%) 0.0063 0.9975 -0.0003 -0.0559 -0.0352 -0.0242 181. (0.00050) RY ( 2) H 12 s( 3.17%)p30.52( 96.83%) -0.0029 -0.0105 0.1778 0.2166 0.0161 -0.9597 182. (0.00027) RY ( 3) H 12 s( 73.02%)p 0.37( 26.98%) -0.0110 0.0142 0.8543 0.3449 -0.3124 0.2307 183. (0.00004) RY ( 4) H 12 s( 0.54%)p99.99( 99.46%) 184. (0.00001) RY ( 5) H 12 s( 23.82%)p 3.20( 76.18%) 185. (0.00372) RY ( 1) O 13 s( 2.96%)p32.47( 95.99%)d 0.35( 1.05%) 0.0000 -0.0001 0.1718 0.0062 0.0012 0.0188 -0.9506 0.0092 -0.0068 -0.0013 -0.0659 -0.0945 0.0156 0.0042 -0.2048 -0.0164 -0.0013 -0.0101 -0.0893 -0.0093 0.0019 0.0033 -0.0202 0.0072 0.0371 -0.0212 0.0058 186. (0.00090) RY ( 2) O 13 s( 0.17%)p99.99( 95.24%)d27.63( 4.59%) 0.0000 -0.0003 0.0369 -0.0173 -0.0018 -0.0019 -0.1968 -0.0492 -0.0096 -0.0021 -0.0326 -0.0223 -0.0009 0.0140 0.9529 0.0350 0.0145 0.0008 -0.0276 0.1555 -0.0430 0.0602 0.1183 -0.0026 0.0154 0.0359 0.0028 187. (0.00040) RY ( 3) O 13 s( 24.47%)p 2.80( 68.47%)d 0.29( 7.05%) 0.0000 -0.0015 0.4662 0.1655 0.0034 0.0110 0.1024 -0.0704 -0.0572 0.0014 0.5768 -0.5672 -0.0140 0.0015 0.0190 -0.1031 -0.0160 0.2465 -0.0209 -0.0375 0.0122 0.0389 -0.0201 0.0515 0.0419 -0.0341 0.0174 188. (0.00019) RY ( 4) O 13 s( 40.14%)p 1.03( 41.40%)d 0.46( 18.47%) 0.0000 0.0069 0.6054 0.1862 0.0142 0.0247 0.1321 -0.2860 -0.0068 -0.0135 -0.4569 0.2282 -0.0098 0.0002 -0.0648 0.2200 0.0178 0.3295 -0.1363 0.1557 -0.0247 0.0398 -0.0027 -0.1058 0.0188 0.1362 -0.0310 189. (0.00009) RY ( 5) O 13 s( 13.19%)p 2.93( 38.59%)d 3.66( 48.22%) 190. (0.00003) RY ( 6) O 13 s( 15.18%)p 2.00( 30.36%)d 3.59( 54.46%) 191. (0.00003) RY ( 7) O 13 s( 2.03%)p19.41( 39.42%)d28.83( 58.55%) 192. (0.00002) RY ( 8) O 13 s( 16.84%)p 1.32( 22.16%)d 3.62( 61.00%) 193. (0.00001) RY ( 9) O 13 s( 1.67%)p15.02( 25.01%)d44.03( 73.32%) 194. (0.00001) RY (10) O 13 s( 18.77%)p 3.15( 59.17%)d 1.17( 22.05%) 195. (0.00000) RY (11) O 13 s( 40.84%)p 0.69( 28.15%)d 0.76( 31.01%) 196. (0.00000) RY (12) O 13 s( 1.83%)p27.56( 50.57%)d25.94( 47.59%) 197. (0.00000) RY (13) O 13 s( 6.28%)p 8.58( 53.83%)d 6.36( 39.90%) 198. (0.00000) RY (14) O 13 s( 5.42%)p14.10( 76.47%)d 3.34( 18.11%) 199. (0.00000) RY (15) O 13 s( 5.78%)p 9.37( 54.17%)d 6.93( 40.05%) 200. (0.00000) RY (16) O 13 s( 18.73%)p 1.31( 24.46%)d 3.03( 56.81%) 201. (0.00000) RY (17) O 13 s( 8.64%)p 1.29( 11.12%)d 9.29( 80.25%) 202. (0.00000) RY (18) O 13 s( 16.40%)p 0.26( 4.33%)d 4.83( 79.27%) 203. (0.00000) RY (19) O 13 s( 6.49%)p 2.52( 16.33%)d11.90( 77.18%) 204. (0.00000) RY (20) O 13 s( 9.19%)p 3.99( 36.62%)d 5.90( 54.20%) 205. (0.00000) RY (21) O 13 s( 39.89%)p 0.49( 19.55%)d 1.02( 40.56%) 206. (0.00000) RY (22) O 13 s( 5.13%)p 1.89( 9.69%)d16.60( 85.18%) 207. (0.00130) RY ( 1) H 14 s( 98.89%)p 0.01( 1.11%) 0.0037 0.9944 0.0015 -0.0284 -0.0883 0.0499 208. (0.00012) RY ( 2) H 14 s( 1.02%)p97.39( 98.98%) -0.0034 0.0322 0.0955 0.9555 -0.0910 -0.2618 209. (0.00007) RY ( 3) H 14 s( 39.82%)p 1.51( 60.18%) 210. (0.00005) RY ( 4) H 14 s( 1.27%)p77.82( 98.73%) 211. (0.00002) RY ( 5) H 14 s( 59.06%)p 0.69( 40.94%) 212. (0.00145) RY ( 1) H 15 s( 98.97%)p 0.01( 1.03%) 0.0036 0.9948 0.0012 -0.0450 -0.0714 0.0565 213. (0.00009) RY ( 2) H 15 s( 1.73%)p56.72( 98.27%) 214. (0.00006) RY ( 3) H 15 s( 37.15%)p 1.69( 62.85%) 215. (0.00004) RY ( 4) H 15 s( 3.88%)p24.79( 96.12%) 216. (0.00002) RY ( 5) H 15 s( 58.34%)p 0.71( 41.66%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 7. LP ( 1) N 10 -- -- 171.4 18.8 -- -- -- -- 8. LP ( 1) O 13 -- -- 87.9 100.7 -- -- -- -- 9. LP ( 2) O 13 -- -- 100.2 190.6 -- -- -- -- 11. BD ( 1) C 1- C 9 98.5 156.4 99.3 157.2 1.1 -- -- -- 20. BD ( 1) C 9- N 10 100.5 221.8 100.3 219.0 2.8 -- -- -- 21. BD ( 1) C 9- O 13 87.7 100.0 99.3 98.9 11.6 103.2 281.6 11.0 22. BD ( 2) C 9- O 13 87.7 100.0 15.7 140.3 75.8 16.8 242.5 79.0 24. BD ( 1) N 10- H 12 94.2 159.8 94.0 161.4 1.6 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 7. LP ( 1) N 10 36. BD*( 1) C 9- O 13 0.54 0.88 0.019 7. LP ( 1) N 10 37. BD*( 2) C 9- O 13 54.30 0.31 0.116 7. LP ( 1) N 10 133. RY ( 3) C 9 1.41 2.17 0.049 7. LP ( 1) N 10 175. RY ( 1) H 11 0.92 1.93 0.038 7. LP ( 1) N 10 181. RY ( 2) H 12 0.76 2.08 0.036 8. LP ( 1) O 13 26. BD*( 1) C 1- C 9 1.75 0.92 0.036 8. LP ( 1) O 13 35. BD*( 1) C 9- N 10 1.14 0.99 0.030 8. LP ( 1) O 13 131. RY ( 1) C 9 12.64 1.55 0.125 9. LP ( 2) O 13 26. BD*( 1) C 1- C 9 20.41 0.63 0.101 9. LP ( 2) O 13 35. BD*( 1) C 9- N 10 26.83 0.70 0.122 9. LP ( 2) O 13 38. BD*( 1) N 10- H 11 0.51 0.66 0.016 9. LP ( 2) O 13 132. RY ( 2) C 9 1.53 1.75 0.046 9. LP ( 2) O 13 134. RY ( 4) C 9 1.39 2.51 0.053 10. BD ( 1) C 1- C 2 26. BD*( 1) C 1- C 9 0.59 0.91 0.021 10. BD ( 1) C 1- C 2 32. BD*( 1) C 3- H 4 1.43 0.93 0.033 10. BD ( 1) C 1- C 2 35. BD*( 1) C 9- N 10 1.86 0.98 0.038 10. BD ( 1) C 1- C 2 37. BD*( 2) C 9- O 13 1.24 0.56 0.024 10. BD ( 1) C 1- C 2 84. RY ( 1) C 3 1.32 1.28 0.037 10. BD ( 1) C 1- C 2 131. RY ( 1) C 9 0.79 1.53 0.031 11. BD ( 1) C 1- C 9 29. BD*( 1) C 2- C 3 1.78 0.95 0.037 11. BD ( 1) C 1- C 9 36. BD*( 1) C 9- O 13 0.54 1.16 0.022 11. BD ( 1) C 1- C 9 39. BD*( 1) N 10- H 12 2.78 0.97 0.046 11. BD ( 1) C 1- C 9 62. RY ( 1) C 2 1.15 1.44 0.036 11. BD ( 1) C 1- C 9 153. RY ( 1) N 10 1.11 1.58 0.037 11. BD ( 1) C 1- C 9 185. RY ( 1) O 13 1.66 1.28 0.041 12. BD ( 1) C 1- H 14 30. BD*( 1) C 2- H 7 2.65 0.87 0.043 12. BD ( 1) C 1- H 14 37. BD*( 2) C 9- O 13 6.80 0.51 0.053 13. BD ( 1) C 1- H 15 31. BD*( 1) C 2- H 8 2.34 0.90 0.041 13. BD ( 1) C 1- H 15 35. BD*( 1) C 9- N 10 0.54 0.93 0.020 13. BD ( 1) C 1- H 15 36. BD*( 1) C 9- O 13 3.53 1.08 0.055 13. BD ( 1) C 1- H 15 37. BD*( 2) C 9- O 13 1.78 0.52 0.027 13. BD ( 1) C 1- H 15 63. RY ( 2) C 2 0.58 1.24 0.024 14. BD ( 1) C 2- C 3 26. BD*( 1) C 1- C 9 1.79 0.90 0.036 14. BD ( 1) C 2- C 3 41. RY ( 2) C 1 1.37 1.25 0.037 15. BD ( 1) C 2- H 7 27. BD*( 1) C 1- H 14 3.01 0.84 0.045 15. BD ( 1) C 2- H 7 33. BD*( 1) C 3- H 5 2.90 0.85 0.044 16. BD ( 1) C 2- H 8 28. BD*( 1) C 1- H 15 3.11 0.84 0.046 16. BD ( 1) C 2- H 8 34. BD*( 1) C 3- H 6 2.94 0.85 0.045 17. BD ( 1) C 3- H 4 25. BD*( 1) C 1- C 2 2.79 0.85 0.043 18. BD ( 1) C 3- H 5 30. BD*( 1) C 2- H 7 2.64 0.86 0.043 19. BD ( 1) C 3- H 6 31. BD*( 1) C 2- H 8 2.53 0.88 0.042 20. BD ( 1) C 9- N 10 25. BD*( 1) C 1- C 2 0.55 1.12 0.022 20. BD ( 1) C 9- N 10 40. RY ( 1) C 1 0.94 1.52 0.034 21. BD ( 1) C 9- O 13 26. BD*( 1) C 1- C 9 0.90 1.26 0.030 21. BD ( 1) C 9- O 13 35. BD*( 1) C 9- N 10 0.60 1.33 0.025 21. BD ( 1) C 9- O 13 38. BD*( 1) N 10- H 11 1.18 1.29 0.035 22. BD ( 2) C 9- O 13 27. BD*( 1) C 1- H 14 1.21 0.77 0.027 22. BD ( 2) C 9- O 13 37. BD*( 2) C 9- O 13 1.30 0.42 0.021 22. BD ( 2) C 9- O 13 154. RY ( 2) N 10 0.80 0.91 0.024 23. BD ( 1) N 10- H 11 36. BD*( 1) C 9- O 13 3.85 1.24 0.062 23. BD ( 1) N 10- H 11 132. RY ( 2) C 9 1.36 2.15 0.048 23. BD ( 1) N 10- H 11 134. RY ( 4) C 9 0.75 2.90 0.042 24. BD ( 1) N 10- H 12 26. BD*( 1) C 1- C 9 3.20 1.01 0.051 24. BD ( 1) N 10- H 12 36. BD*( 1) C 9- O 13 0.73 1.23 0.027 24. BD ( 1) N 10- H 12 131. RY ( 1) C 9 0.79 1.64 0.032 24. BD ( 1) N 10- H 12 136. RY ( 6) C 9 0.58 2.76 0.036 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H9NO) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.18254 2. CR ( 1) C 2 1.99999 -10.16918 3. CR ( 1) C 3 1.99999 -10.16161 4. CR ( 1) C 9 1.99999 -10.27662 5. CR ( 1) N 10 1.99999 -14.34093 6. CR ( 1) O 13 1.99999 -19.08893 7. LP ( 1) N 10 1.75878 -0.27462 37(v),133(v),175(v),181(v) 36(v) 8. LP ( 1) O 13 1.97944 -0.54193 131(v),26(v),35(v) 9. LP ( 2) O 13 1.86835 -0.24791 35(v),26(v),132(v),134(v) 38(r) 10. BD ( 1) C 1- C 2 1.97919 -0.52661 35(v),32(v),84(v),37(v) 131(v),26(g) 11. BD ( 1) C 1- C 9 1.98030 -0.56134 39(v),29(v),185(v),62(v) 153(v),36(g) 12. BD ( 1) C 1- H 14 1.96360 -0.47319 37(v),30(v) 13. BD ( 1) C 1- H 15 1.98008 -0.48094 36(v),31(v),37(v),63(v) 35(v) 14. BD ( 1) C 2- C 3 1.98909 -0.52356 26(v),41(v) 15. BD ( 1) C 2- H 7 1.97874 -0.45555 27(v),33(v) 16. BD ( 1) C 2- H 8 1.97736 -0.45145 28(v),34(v) 17. BD ( 1) C 3- H 4 1.98888 -0.46397 25(v) 18. BD ( 1) C 3- H 5 1.98959 -0.46492 30(v) 19. BD ( 1) C 3- H 6 1.99022 -0.46561 31(v) 20. BD ( 1) C 9- N 10 1.99545 -0.74024 40(v),25(v) 21. BD ( 1) C 9- O 13 1.99399 -0.87769 38(v),26(g),35(g) 22. BD ( 2) C 9- O 13 1.99204 -0.38197 37(g),27(v),154(v) 23. BD ( 1) N 10- H 11 1.99077 -0.64116 36(v),132(v),134(v) 24. BD ( 1) N 10- H 12 1.99079 -0.63079 26(v),131(v),36(v),136(v) ------ non-Lewis ---------------------------------- 25. BD*( 1) C 1- C 2 0.01195 0.38356 26. BD*( 1) C 1- C 9 0.06449 0.37911 27. BD*( 1) C 1- H 14 0.01486 0.38436 28. BD*( 1) C 1- H 15 0.01452 0.38553 29. BD*( 1) C 2- C 3 0.00568 0.39062 30. BD*( 1) C 2- H 7 0.01585 0.39733 31. BD*( 1) C 2- H 8 0.01565 0.41419 32. BD*( 1) C 3- H 4 0.00544 0.40535 33. BD*( 1) C 3- H 5 0.00892 0.39899 34. BD*( 1) C 3- H 6 0.00916 0.39770 35. BD*( 1) C 9- N 10 0.07045 0.44963 36. BD*( 1) C 9- O 13 0.02211 0.60251 37. BD*( 2) C 9- O 13 0.25844 0.03641 38. BD*( 1) N 10- H 11 0.00896 0.41025 39. BD*( 1) N 10- H 12 0.00963 0.41343 40. RY ( 1) C 1 0.00332 0.78201 41. RY ( 2) C 1 0.00276 0.73030 42. RY ( 3) C 1 0.00129 0.60683 43. RY ( 4) C 1 0.00111 1.28452 44. RY ( 5) C 1 0.00044 1.36574 45. RY ( 6) C 1 0.00025 1.63240 46. RY ( 7) C 1 0.00021 2.59245 47. RY ( 8) C 1 0.00017 2.13451 48. RY ( 9) C 1 0.00010 2.49054 49. RY (10) C 1 0.00008 2.14918 50. RY (11) C 1 0.00005 2.88413 51. RY (12) C 1 0.00002 2.47160 52. RY (13) C 1 0.00001 3.98349 53. RY (14) C 1 0.00001 3.00262 54. RY (15) C 1 0.00000 1.63393 55. RY (16) C 1 0.00000 4.54894 56. RY (17) C 1 0.00000 4.10946 57. RY (18) C 1 0.00000 2.94817 58. RY (19) C 1 0.00000 8.85959 59. RY (20) C 1 0.00000 12.34067 60. RY (21) C 1 0.00000 3.17989 61. RY (22) C 1 0.00000 3.51495 62. RY ( 1) C 2 0.00303 0.87492 63. RY ( 2) C 2 0.00248 0.76182 64. RY ( 3) C 2 0.00094 1.38410 65. RY ( 4) C 2 0.00032 1.30717 66. RY ( 5) C 2 0.00026 2.69327 67. RY ( 6) C 2 0.00018 2.08559 68. RY ( 7) C 2 0.00013 2.50372 69. RY ( 8) C 2 0.00009 1.82992 70. RY ( 9) C 2 0.00005 2.16129 71. RY (10) C 2 0.00003 1.46991 72. RY (11) C 2 0.00002 1.51031 73. RY (12) C 2 0.00000 2.08208 74. RY (13) C 2 0.00000 2.17957 75. RY (14) C 2 0.00000 4.86492 76. RY (15) C 2 0.00000 1.93965 77. RY (16) C 2 0.00000 5.34905 78. RY (17) C 2 0.00000 3.89035 79. RY (18) C 2 0.00000 5.87947 80. RY (19) C 2 0.00000 8.96882 81. RY (20) C 2 0.00000 3.69987 82. RY (21) C 2 0.00000 2.57733 83. RY (22) C 2 0.00000 3.72049 84. RY ( 1) C 3 0.00231 0.75079 85. RY ( 2) C 3 0.00081 0.97375 86. RY ( 3) C 3 0.00015 2.39632 87. RY ( 4) C 3 0.00008 1.11775 88. RY ( 5) C 3 0.00006 1.49036 89. RY ( 6) C 3 0.00004 0.75909 90. RY ( 7) C 3 0.00001 1.49517 91. RY ( 8) C 3 0.00000 1.41378 92. RY ( 9) C 3 0.00000 2.43479 93. RY (10) C 3 0.00000 1.43313 94. RY (11) C 3 0.00000 1.96649 95. RY (12) C 3 0.00000 3.09671 96. RY (13) C 3 0.00000 3.09073 97. RY (14) C 3 0.00000 3.59152 98. RY (15) C 3 0.00000 6.02489 99. RY (16) C 3 0.00000 2.87710 100. RY (17) C 3 0.00000 4.72744 101. RY (18) C 3 0.00000 2.24210 102. RY (19) C 3 0.00000 8.14902 103. RY (20) C 3 0.00000 5.26447 104. RY (21) C 3 0.00000 3.34182 105. RY (22) C 3 0.00000 3.58512 106. RY ( 1) H 4 0.00060 0.52862 107. RY ( 2) H 4 0.00007 2.11734 108. RY ( 3) H 4 0.00005 1.89412 109. RY ( 4) H 4 0.00001 2.43646 110. RY ( 5) H 4 0.00001 2.14546 111. RY ( 1) H 5 0.00101 0.52344 112. RY ( 2) H 5 0.00008 2.17525 113. RY ( 3) H 5 0.00005 1.98309 114. RY ( 4) H 5 0.00003 2.35439 115. RY ( 5) H 5 0.00002 2.09798 116. RY ( 1) H 6 0.00100 0.50777 117. RY ( 2) H 6 0.00008 2.15146 118. RY ( 3) H 6 0.00005 2.04810 119. RY ( 4) H 6 0.00003 2.33360 120. RY ( 5) H 6 0.00002 2.08867 121. RY ( 1) H 7 0.00183 0.48130 122. RY ( 2) H 7 0.00012 2.02510 123. RY ( 3) H 7 0.00007 2.19236 124. RY ( 4) H 7 0.00002 2.43664 125. RY ( 5) H 7 0.00001 2.26734 126. RY ( 1) H 8 0.00169 0.57688 127. RY ( 2) H 8 0.00016 2.09528 128. RY ( 3) H 8 0.00007 2.28244 129. RY ( 4) H 8 0.00003 2.11671 130. RY ( 5) H 8 0.00002 2.38426 131. RY ( 1) C 9 0.01516 1.00755 132. RY ( 2) C 9 0.00652 1.50691 133. RY ( 3) C 9 0.00308 1.89670 134. RY ( 4) C 9 0.00202 2.25734 135. RY ( 5) C 9 0.00145 1.65765 136. RY ( 6) C 9 0.00106 2.12802 137. RY ( 7) C 9 0.00038 4.46321 138. RY ( 8) C 9 0.00022 3.43236 139. RY ( 9) C 9 0.00006 2.31960 140. RY (10) C 9 0.00005 3.75961 141. RY (11) C 9 0.00002 2.64420 142. RY (12) C 9 0.00001 1.99472 143. RY (13) C 9 0.00000 2.54171 144. RY (14) C 9 0.00000 3.25506 145. RY (15) C 9 0.00000 1.82750 146. RY (16) C 9 0.00000 2.23140 147. RY (17) C 9 0.00000 2.53721 148. RY (18) C 9 0.00000 4.79054 149. RY (19) C 9 0.00000 1.50753 150. RY (20) C 9 0.00000 2.06672 151. RY (21) C 9 0.00000 2.83992 152. RY (22) C 9 0.00000 1.60049 153. RY ( 1) N 10 0.00250 1.01645 154. RY ( 2) N 10 0.00201 0.53271 155. RY ( 3) N 10 0.00089 1.21334 156. RY ( 4) N 10 0.00030 1.52521 157. RY ( 5) N 10 0.00019 1.41246 158. RY ( 6) N 10 0.00009 1.42348 159. RY ( 7) N 10 0.00003 1.16758 160. RY ( 8) N 10 0.00002 2.34327 161. RY ( 9) N 10 0.00001 2.14734 162. RY (10) N 10 0.00001 2.07671 163. RY (11) N 10 0.00001 1.26742 164. RY (12) N 10 0.00000 2.24175 165. RY (13) N 10 0.00000 5.14730 166. RY (14) N 10 0.00000 5.07842 167. RY (15) N 10 0.00000 13.70440 168. RY (16) N 10 0.00000 20.31191 169. RY (17) N 10 0.00000 5.42916 170. RY (18) N 10 0.00000 2.03108 171. RY (19) N 10 0.00000 4.74356 172. RY (20) N 10 0.00000 3.49809 173. RY (21) N 10 0.00000 3.18317 174. RY (22) N 10 0.00000 5.80947 175. RY ( 1) H 11 0.00061 1.65600 176. RY ( 2) H 11 0.00061 1.07650 177. RY ( 3) H 11 0.00021 2.38392 178. RY ( 4) H 11 0.00005 2.07036 179. RY ( 5) H 11 0.00002 2.36155 180. RY ( 1) H 12 0.00232 0.57966 181. RY ( 2) H 12 0.00050 1.80427 182. RY ( 3) H 12 0.00027 2.41000 183. RY ( 4) H 12 0.00004 2.07185 184. RY ( 5) H 12 0.00001 2.38560 185. RY ( 1) O 13 0.00372 0.72025 186. RY ( 2) O 13 0.00090 0.67979 187. RY ( 3) O 13 0.00040 0.82704 188. RY ( 4) O 13 0.00019 2.24626 189. RY ( 5) O 13 0.00009 1.80893 190. RY ( 6) O 13 0.00003 1.59267 191. RY ( 7) O 13 0.00003 2.21957 192. RY ( 8) O 13 0.00002 1.90657 193. RY ( 9) O 13 0.00001 2.58181 194. RY (10) O 13 0.00001 2.01436 195. RY (11) O 13 0.00000 2.66061 196. RY (12) O 13 0.00000 6.40168 197. RY (13) O 13 0.00000 4.95893 198. RY (14) O 13 0.00000 3.27006 199. RY (15) O 13 0.00000 6.87004 200. RY (16) O 13 0.00000 9.11864 201. RY (17) O 13 0.00000 7.98235 202. RY (18) O 13 0.00000 13.68205 203. RY (19) O 13 0.00000 6.49950 204. RY (20) O 13 0.00000 9.21982 205. RY (21) O 13 0.00000 21.56424 206. RY (22) O 13 0.00000 8.74072 207. RY ( 1) H 14 0.00130 0.58774 208. RY ( 2) H 14 0.00012 2.02720 209. RY ( 3) H 14 0.00007 2.16560 210. RY ( 4) H 14 0.00005 2.43077 211. RY ( 5) H 14 0.00002 2.19773 212. RY ( 1) H 15 0.00145 0.58523 213. RY ( 2) H 15 0.00009 2.00865 214. RY ( 3) H 15 0.00006 2.30597 215. RY ( 4) H 15 0.00004 2.34550 216. RY ( 5) H 15 0.00002 2.18624 ------------------------------- Total Lewis 47.38659 ( 98.7221%) Valence non-Lewis 0.53612 ( 1.1169%) Rydberg non-Lewis 0.07729 ( 0.1610%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 10 1 13 2 END BOND S 1 2 S 1 9 S 1 14 S 1 15 S 2 3 S 2 7 S 2 8 S 3 4 S 3 5 S 3 6 S 9 10 D 9 13 S 10 11 S 10 12 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.05333397 1 1 0 24 0 2.000 1.102 2 17/31 0.04713168 17 39 0 19 0 0.233 0.091 3 24/55 0.04707451 14 132 0 0 0 0.021 0.009 QPNRT(24/55): D(0)=0.05333397; D(w)=0.04707451; dbmax=0.021; dbrms=0.009 Timing(sec): search=5.10; Gram matrix=0.16; minimize=0.00; other=0.16 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 1 0 0 0 0 1 1 2. C 1 0 1 0 0 0 1 1 0 0 0 0 0 0 0 3. C 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 6. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 7. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 8. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 9. C 1 0 0 0 0 0 0 0 0 1 0 0 2 0 0 10. N 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 11. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 13. O 0 0 0 0 0 0 0 0 2 0 0 0 2 0 0 14. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 29.88 2 28.33 C 9- N 10, ( C 9- O 13), ( N 10), O 13 3 10.82 ( C 9- N 10), C 9- O 13, N 10, ( O 13) 4 8.32 ( C 1- C 9), C 9- O 13, C 1, ( O 13) 5 2.12 C 1- C 9, ( C 1- H 14), ( C 9- O 13), ( N 10), O 13, H 14 6 2.00 C 2- C 3, ( C 2- H 7), ( C 3- H 5), H 5 7 1.80 C 1- C 2, ( C 1- H 15), ( C 2- H 8), H 15 8 1.78 C 1- C 2, ( C 1- H 14), ( C 2- H 7), H 7 9 1.75 C 2- C 3, ( C 2- H 8), ( C 3- H 6), H 6 10 1.69 C 1- C 2, ( C 1- H 15), ( C 2- H 8), H 8 11 1.56 ( C 1- C 2), C 2- C 3, ( C 3- H 4), H 4 12 1.56 C 2- C 3, ( C 2- H 8), ( C 3- H 6), H 8 13 1.56 ( C 1- C 2), C 2- C 3, ( C 3- H 4), C 1 14 1.17 C 1- C 2, ( C 1- C 9), ( C 2- C 3), C 9- N 10, ( C 9- O 13), C 9, ( N 10), O 13 15 1.14 C 2- C 3, ( C 2- H 7), ( C 3- H 5), H 7 16 1.05 C 9- N 10, C 9- N 10, ( C 9- O 13), ( C 9- O 13), ( N 10- H 11), ( N 10), H 11, O 13 17 0.90 C 1- C 2, ( C 1- H 14), ( C 2- H 7), C 9- N 10, ( C 9- O 13), H 7, ( N 10), O 13 18 0.86 C 1- C 2, ( C 1- C 9), ( C 2- C 3), C 9 19 0.75 C 1- C 2, ( C 1- H 14), ( C 2- H 7), H 14 20 0.45 C 2- C 3, ( C 2- H 7), ( C 3- H 5), C 9- N 10, ( C 9- O 13), H 5, ( N 10), O 13 21 0.21 C 1- C 2, ( C 1- H 15), ( C 2- H 8), C 9- N 10, ( C 9- O 13), ( N 10), O 13, H 15 22 0.20 C 2- C 3, ( C 2- H 8), ( C 3- H 6), C 9- N 10, ( C 9- O 13), H 6, ( N 10), O 13 others 0.10 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0987 1.0614 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9177 c --- 1.0267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8742 i --- 0.0348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0435 2. C t 1.0614 0.0000 1.0820 0.0000 0.0000 0.0000 0.9298 0.9269 0.0000 c 1.0267 --- 1.0437 0.0000 0.0000 0.0000 0.7479 0.7244 0.0000 i 0.0348 --- 0.0383 0.0000 0.0000 0.0000 0.1819 0.2025 0.0000 3. C t 0.0000 1.0820 0.0000 0.9688 0.9640 0.9648 0.0000 0.0000 0.0000 c 0.0000 1.0437 --- 0.7714 0.7749 0.7782 0.0000 0.0000 0.0000 i 0.0000 0.0383 --- 0.1974 0.1891 0.1867 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9688 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7714 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1974 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9640 0.0000 0.0245 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7749 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1891 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.9648 0.0000 0.0000 0.0195 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7782 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1867 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.9298 0.0000 0.0000 0.0000 0.0000 0.0382 0.0000 0.0000 c 0.0000 0.7479 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.1819 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.9269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0335 0.0000 c 0.0000 0.7244 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.2025 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. C t 0.9177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0203 c 0.8742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2264 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7834 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4430 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.8356 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1101 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7254 14. H t 0.9446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9620 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 ---- ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.9446 0.9620 c 0.0000 0.0000 0.0000 0.0000 0.7398 0.7743 i 0.0000 0.0000 0.0000 0.0000 0.2047 0.1877 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 1.2264 0.0000 0.0000 1.8356 0.0000 0.0000 c 0.7834 0.0000 0.0000 1.1101 0.0000 0.0000 i 0.4430 0.0000 0.0000 0.7254 0.0000 0.0000 10. N t 0.7629 0.9895 1.0000 0.0000 0.0000 0.0000 c --- 0.6003 0.5949 0.0000 0.0000 0.0000 i --- 0.3893 0.4051 0.0000 0.0000 0.0000 11. H t 0.9895 0.0105 0.0000 0.0000 0.0000 0.0000 c 0.6003 --- 0.0000 0.0000 0.0000 0.0000 i 0.3893 --- 0.0000 0.0000 0.0000 0.0000 12. H t 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.5949 0.0000 --- 0.0000 0.0000 0.0000 i 0.4051 0.0000 --- 0.0000 0.0000 0.0000 13. O t 0.0000 0.0000 0.0000 2.1540 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0286 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0202 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.8856 3.4150 0.4707 7.9688 2. C 4.0000 3.5426 0.4574 8.0000 3. C 3.9797 3.3682 0.6115 7.9593 4. H 0.9688 0.7714 0.1974 1.9688 5. H 0.9640 0.7749 0.1891 1.9772 6. H 0.9648 0.7782 0.1867 1.9687 7. H 0.9298 0.7479 0.1819 1.9360 8. H 0.9269 0.7244 0.2025 1.9207 9. C 3.9797 2.7677 1.2119 8.0000 10. N 3.2160 1.9786 1.2374 7.9576 11. H 0.9895 0.6003 0.3893 2.0000 12. H 1.0000 0.5949 0.4051 2.0000 13. O 1.8356 1.1101 0.7254 7.9791 14. H 0.9446 0.7398 0.2047 1.9464 15. H 0.9620 0.7743 0.1877 1.9644 $NRTSTR STR ! Wgt=29.88%; rhoNL=0.61341; D(0)=0.05333 LONE 10 1 13 2 END BOND S 1 2 S 1 9 S 1 14 S 1 15 S 2 3 S 2 7 S 2 8 S 3 4 S 3 5 S 3 6 S 9 10 D 9 13 S 10 11 S 10 12 END END STR ! Wgt=28.33%; rhoNL=0.89837; D(0)=0.06453 LONE 13 3 END BOND S 1 2 S 1 9 S 1 14 S 1 15 S 2 3 S 2 7 S 2 8 S 3 4 S 3 5 S 3 6 D 9 10 S 9 13 S 10 11 S 10 12 END END STR ! Wgt=10.82%; rhoNL=1.33965; D(0)=0.07878 LONE 10 2 13 1 END BOND S 1 2 S 1 9 S 1 14 S 1 15 S 2 3 S 2 7 S 2 8 S 3 4 S 3 5 S 3 6 T 9 13 S 10 11 S 10 12 END END STR ! Wgt=8.32%; rhoNL=1.53159; D(0)=0.08423 LONE 1 1 10 1 13 1 END BOND S 1 2 S 1 14 S 1 15 S 2 3 S 2 7 S 2 8 S 3 4 S 3 5 S 3 6 S 9 10 T 9 13 S 10 11 S 10 12 END END STR ! Wgt=2.12%; rhoNL=3.04809; D(0)=0.11881 LONE 13 3 14 1 END BOND S 1 2 D 1 9 S 1 15 S 2 3 S 2 7 S 2 8 S 3 4 S 3 5 S 3 6 S 9 10 S 9 13 S 10 11 S 10 12 END END STR ! Wgt=2.00%; rhoNL=2.47103; D(0)=0.10698 LONE 5 1 10 1 13 2 END BOND S 1 2 S 1 9 S 1 14 S 1 15 D 2 3 S 2 8 S 3 4 S 3 6 S 9 10 D 9 13 S 10 11 S 10 12 END END STR ! Wgt=1.80%; rhoNL=2.45471; D(0)=0.10663 LONE 10 1 13 2 15 1 END BOND D 1 2 S 1 9 S 1 14 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 9 10 D 9 13 S 10 11 S 10 12 END END STR ! Wgt=1.78%; rhoNL=2.44206; D(0)=0.10635 LONE 7 1 10 1 13 2 END BOND D 1 2 S 1 9 S 1 15 S 2 3 S 2 8 S 3 4 S 3 5 S 3 6 S 9 10 D 9 13 S 10 11 S 10 12 END END STR ! Wgt=1.75%; rhoNL=2.45876; D(0)=0.10671 LONE 6 1 10 1 13 2 END BOND S 1 2 S 1 9 S 1 14 S 1 15 D 2 3 S 2 7 S 3 4 S 3 5 S 9 10 D 9 13 S 10 11 S 10 12 END END STR ! Wgt=1.69%; rhoNL=2.47798; D(0)=0.10713 LONE 8 1 10 1 13 2 END BOND D 1 2 S 1 9 S 1 14 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 9 10 D 9 13 S 10 11 S 10 12 END END STR ! Wgt=1.56%; rhoNL=2.55139; D(0)=0.10870 LONE 4 1 10 1 13 2 END BOND S 1 9 S 1 14 S 1 15 D 2 3 S 2 7 S 2 8 S 3 5 S 3 6 S 9 10 D 9 13 S 10 11 S 10 12 END END STR ! Wgt=1.56%; rhoNL=2.48455; D(0)=0.10727 LONE 8 1 10 1 13 2 END BOND S 1 2 S 1 9 S 1 14 S 1 15 D 2 3 S 2 7 S 3 4 S 3 5 S 9 10 D 9 13 S 10 11 S 10 12 END END STR ! Wgt=1.56%; rhoNL=2.32882; D(0)=0.10386 LONE 1 1 10 1 13 2 END BOND S 1 9 S 1 14 S 1 15 D 2 3 S 2 7 S 2 8 S 3 5 S 3 6 S 9 10 D 9 13 S 10 11 S 10 12 END END STR ! Wgt=1.17%; rhoNL=2.76083; D(0)=0.11308 LONE 9 1 13 3 END BOND D 1 2 S 1 14 S 1 15 S 2 7 S 2 8 S 3 4 S 3 5 S 3 6 D 9 10 S 9 13 S 10 11 S 10 12 END END STR ! Wgt=1.14%; rhoNL=2.47066; D(0)=0.10697 LONE 7 1 10 1 13 2 END BOND S 1 2 S 1 9 S 1 14 S 1 15 D 2 3 S 2 8 S 3 4 S 3 6 S 9 10 D 9 13 S 10 11 S 10 12 END END STR ! Wgt=1.05%; rhoNL=2.85862; D(0)=0.11506 LONE 11 1 13 3 END BOND S 1 2 S 1 9 S 1 14 S 1 15 S 2 3 S 2 7 S 2 8 S 3 4 S 3 5 S 3 6 T 9 10 S 10 12 END END $END NBO analysis completed in 6.90 CPU seconds (8 wall seconds) Maximum scratch memory used by NBO was 53204110 words (405.92 MB) Maximum scratch memory used by G16NBO was 79817 words (0.61 MB) Opening RunExU unformatted file "/scratch/webmo-13362/612872/Gau-20010.EUF" Read unf file /scratch/webmo-13362/612872/Gau-20010.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C4H9ON butyramide C1 NAtoms= 15 NBasis= 216 NBsUse= 216 ICharg= 0 Multip= 1 NE= 48 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 15 LenBuf= 4000 NRI=1 N= 15 Recovered energy= -287.943124288 dipole= -0.001217943821 -1.441251995235 -0.052115829112 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-311+G(2d,p)\C4H9N1O1\BESSELMAN\17-Jun -2021\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Co nnectivity\\C4H9ON butyramide C1\\0,1\C\C,1,1.530392582\C,2,1.52843304 5,1,112.6043438\H,3,1.092198274,2,111.0508208,1,179.7845909,0\H,3,1.09 374944,2,111.2254859,1,-60.38669077,0\H,3,1.093943613,2,111.6091179,1, 59.76828112,0\H,2,1.094528293,1,109.1163162,3,122.1948754,0\H,2,1.0913 88218,1,108.4133907,3,-122.5320709,0\C,1,1.523388299,2,112.7609048,3,1 74.680423,0\N,9,1.366184107,1,115.5720157,2,142.627614,0\H,10,1.005240 004,9,122.2115472,1,2.77524318,0\H,10,1.007980436,9,118.2698388,1,174. 6646369,0\O,9,1.217698292,1,122.7080398,2,-38.10802474,0\H,1,1.0965659 49,2,109.5470989,3,56.19605433,0\H,1,1.094747149,2,110.563778,3,-60.94 303249,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-287.9431243\RMSD=5.47 4e-09\Dipole=0.8588644,0.8587803,-0.7776716\Quadrupole=-3.4048531,-1.0 538736,4.4587267,-2.5057105,1.6181406,-2.1541018\PG=C01 [X(C4H9N1O1)]\ \@ The archive entry for this job was punched. THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 6 minutes 31.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 33.7 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 17 07:03:32 2021.