Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200451/Gau-15041.inp" -scrdir="/scratch/webmo-13362/200451/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15042. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 14-Jan-2018 ****************************************** %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=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --------------- Anisole (90 °) --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 2 B4 1 A3 3 D2 0 C 5 B5 2 A4 4 D3 0 C 6 B6 5 A5 4 D4 0 C 1 B7 2 A6 7 D5 0 H 1 B8 2 A7 8 D6 0 H 8 B9 1 A8 7 D7 0 H 7 B10 6 A9 8 D8 0 H 6 B11 5 A10 7 D9 0 H 5 B12 2 A11 6 D10 0 H 4 B13 3 A12 13 D11 0 H 4 B14 3 A13 14 D12 0 H 4 B15 3 A14 14 D13 0 Variables: B1 1.39194 B2 1.38094 B3 1.42704 B4 1.39194 B5 1.39098 B6 1.39179 B7 1.39098 B8 1.08341 B9 1.08371 B10 1.08322 B11 1.08371 B12 1.08341 B13 1.08899 B14 1.0949 B15 1.0949 A1 119.82274 A2 114.59422 A3 120.30027 A4 119.69713 A5 120.29683 A6 119.69713 A7 119.18831 A8 119.66684 A9 120.14369 A10 119.66684 A11 119.18831 A12 106.54965 A13 111.08882 A14 111.08882 D1 91.3352 D2 -177.31668 D3 145.10238 D4 45.13738 D5 -0.001 D6 -179.12755 D7 -179.6144 D8 179.55892 D9 179.6144 D10 179.12755 D11 122.64374 D12 119.13453 D13 -119.13453 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 1.391939 3 8 0 1.198061 0.000000 2.078706 4 6 0 1.698290 1.297228 2.400305 5 6 0 -1.200473 -0.056263 2.094216 6 6 0 -2.403944 -0.108300 1.398679 7 6 0 -2.411285 -0.104247 0.006911 8 6 0 -1.207154 -0.052210 -0.689112 9 1 0 0.945473 0.026477 -0.528361 10 1 0 -1.206317 -0.058550 -1.772803 11 1 0 -3.349748 -0.148635 -0.532239 12 1 0 -3.337999 -0.158456 1.945901 13 1 0 -1.178722 -0.073078 3.177281 14 1 0 2.635528 1.144873 2.933467 15 1 0 1.885285 1.883086 1.494425 16 1 0 0.997990 1.841501 3.042305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391939 0.000000 3 O 2.399244 1.380941 0.000000 4 C 3.213791 2.363005 1.427044 0.000000 5 C 2.414548 1.391939 2.399244 3.213791 0.000000 6 C 2.783339 2.406392 3.667234 4.450515 1.390979 7 C 2.413547 2.782708 4.163001 4.957930 2.413547 8 C 1.390979 2.406392 3.667234 4.450515 2.783339 9 H 1.083414 2.140601 2.619409 3.280034 3.389667 10 H 2.145101 3.387362 4.540769 5.262101 3.867024 11 H 3.395024 3.865924 5.246113 6.014402 3.395024 12 H 3.867024 3.387362 4.540769 5.262101 2.145101 13 H 3.389667 2.140601 2.619409 3.280034 1.083414 14 H 4.106333 3.260836 2.026737 1.088985 4.106333 15 H 3.055097 2.666612 2.087984 1.094905 3.693606 16 H 3.693606 2.666612 2.087984 1.094905 3.055097 6 7 8 9 10 6 C 0.000000 7 C 1.391793 0.000000 8 C 2.407140 1.391793 0.000000 9 H 3.866554 3.401680 2.160055 0.000000 10 H 3.390440 2.149749 1.083710 2.487180 0.000000 11 H 2.150492 1.083221 2.150492 4.298791 2.478187 12 H 1.083710 2.149749 3.390440 4.950182 4.287518 13 H 2.160055 3.401680 3.866554 4.272458 4.950182 14 H 5.415006 5.966184 5.415006 4.011403 6.193301 15 H 4.729934 4.962127 4.251633 2.902052 4.899259 16 H 4.251633 4.962127 4.729934 4.005836 5.626227 11 12 13 14 15 11 H 0.000000 12 H 2.478187 0.000000 13 H 4.298791 2.487180 0.000000 14 H 7.036179 6.193301 4.011403 0.000000 15 H 5.969995 5.626227 4.005836 1.782882 0.000000 16 H 5.969995 4.899259 2.902052 1.782882 1.784644 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C3H2O),X(C4H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199337 -0.182102 1.207274 2 6 0 -0.197165 0.510703 0.000000 3 8 0 -0.248927 1.890674 0.000000 4 6 0 1.025479 2.532814 0.000000 5 6 0 -0.199337 -0.182102 -1.207274 6 6 0 -0.199337 -1.573076 -1.203570 7 6 0 -0.197136 -2.272005 0.000000 8 6 0 -0.199337 -1.573076 1.203570 9 1 0 -0.215405 0.375186 2.136229 10 1 0 -0.207399 -2.111970 2.143759 11 1 0 -0.200936 -3.355219 0.000000 12 1 0 -0.207399 -2.111970 -2.143759 13 1 0 -0.215405 0.375186 -2.136229 14 1 0 0.832773 3.604613 0.000000 15 1 0 1.601107 2.265923 0.892322 16 1 0 1.601107 2.265923 -0.892322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8441871 1.5506139 1.2596037 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 4 0 S 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 **** 5 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 **** 6 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 **** 7 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 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 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 **** 16 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 170 symmetry adapted cartesian basis functions of A' symmetry. There are 110 symmetry adapted cartesian basis functions of A" symmetry. There are 158 symmetry adapted basis functions of A' symmetry. There are 106 symmetry adapted basis functions of A" symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7520210292 Hartrees. NAtoms= 16 NActive= 16 NUniq= 11 SFac= 2.12D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.66D-06 NBF= 158 106 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 158 106 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (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") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. 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) = -346.872468848 A.U. after 13 cycles NFock= 13 Conv=0.26D-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') (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') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (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 -- -19.14060 -10.22955 -10.22092 -10.17945 -10.17943 Alpha occ. eigenvalues -- -10.17564 -10.17563 -10.17521 -1.05550 -0.86005 Alpha occ. eigenvalues -- -0.75609 -0.75577 -0.69274 -0.61890 -0.59723 Alpha occ. eigenvalues -- -0.53492 -0.49173 -0.48195 -0.46433 -0.44806 Alpha occ. eigenvalues -- -0.43764 -0.42862 -0.38370 -0.36981 -0.36031 Alpha occ. eigenvalues -- -0.34599 -0.28061 -0.26202 -0.24983 Alpha virt. eigenvalues -- -0.01932 -0.01415 0.00280 0.01625 0.02203 Alpha virt. eigenvalues -- 0.03417 0.04255 0.04494 0.04763 0.06181 Alpha virt. eigenvalues -- 0.07250 0.07493 0.08791 0.08990 0.10862 Alpha virt. eigenvalues -- 0.12062 0.12252 0.12353 0.12790 0.14358 Alpha virt. eigenvalues -- 0.14549 0.15093 0.16000 0.16002 0.17178 Alpha virt. eigenvalues -- 0.17544 0.17664 0.19804 0.20003 0.20108 Alpha virt. eigenvalues -- 0.20547 0.20682 0.21684 0.22336 0.22883 Alpha virt. eigenvalues -- 0.23371 0.23996 0.24119 0.26197 0.26311 Alpha virt. eigenvalues -- 0.27523 0.30095 0.31766 0.33116 0.33943 Alpha virt. eigenvalues -- 0.33965 0.35287 0.36415 0.38296 0.43006 Alpha virt. eigenvalues -- 0.44277 0.45143 0.47472 0.48928 0.50453 Alpha virt. eigenvalues -- 0.50913 0.50992 0.51938 0.51948 0.54760 Alpha virt. eigenvalues -- 0.54854 0.56670 0.57130 0.58493 0.59248 Alpha virt. eigenvalues -- 0.61069 0.61778 0.63223 0.63345 0.64255 Alpha virt. eigenvalues -- 0.64434 0.65341 0.67836 0.69263 0.70173 Alpha virt. eigenvalues -- 0.71061 0.74585 0.75243 0.76293 0.76549 Alpha virt. eigenvalues -- 0.77432 0.77599 0.80108 0.81119 0.82822 Alpha virt. eigenvalues -- 0.83101 0.84192 0.84272 0.87013 0.88442 Alpha virt. eigenvalues -- 0.89480 0.91314 1.00044 1.00455 1.02087 Alpha virt. eigenvalues -- 1.07616 1.09999 1.11081 1.13565 1.13817 Alpha virt. eigenvalues -- 1.14542 1.17798 1.23220 1.24090 1.25677 Alpha virt. eigenvalues -- 1.26001 1.26533 1.29847 1.31282 1.32312 Alpha virt. eigenvalues -- 1.33348 1.33741 1.35505 1.35647 1.39168 Alpha virt. eigenvalues -- 1.44412 1.48140 1.50562 1.51757 1.53647 Alpha virt. eigenvalues -- 1.54462 1.56261 1.58363 1.63916 1.64473 Alpha virt. eigenvalues -- 1.67505 1.68598 1.74921 1.77886 1.79723 Alpha virt. eigenvalues -- 1.87035 1.90872 1.90899 1.96015 1.99553 Alpha virt. eigenvalues -- 2.03647 2.04431 2.18181 2.18757 2.19943 Alpha virt. eigenvalues -- 2.22812 2.25486 2.30298 2.32211 2.33723 Alpha virt. eigenvalues -- 2.33778 2.36997 2.40623 2.49613 2.61161 Alpha virt. eigenvalues -- 2.62804 2.64530 2.65354 2.66657 2.68730 Alpha virt. eigenvalues -- 2.69720 2.74524 2.75025 2.76265 2.77503 Alpha virt. eigenvalues -- 2.83980 2.84079 2.86585 2.88010 2.89351 Alpha virt. eigenvalues -- 2.94787 2.98139 3.03043 3.05345 3.11228 Alpha virt. eigenvalues -- 3.11719 3.15063 3.15481 3.19321 3.20429 Alpha virt. eigenvalues -- 3.23791 3.26569 3.28640 3.29627 3.30074 Alpha virt. eigenvalues -- 3.30898 3.34531 3.39185 3.39542 3.41654 Alpha virt. eigenvalues -- 3.42882 3.45621 3.46408 3.47514 3.53725 Alpha virt. eigenvalues -- 3.56437 3.57461 3.57696 3.60223 3.62250 Alpha virt. eigenvalues -- 3.62496 3.63568 3.70497 3.74375 3.76103 Alpha virt. eigenvalues -- 3.76430 3.82098 3.82661 3.86302 3.88513 Alpha virt. eigenvalues -- 3.88968 3.93837 3.95656 3.96876 4.01256 Alpha virt. eigenvalues -- 4.16408 4.18109 4.23355 4.45031 4.52446 Alpha virt. eigenvalues -- 4.62690 4.80017 4.82104 5.18453 5.37338 Alpha virt. eigenvalues -- 5.40705 5.82824 7.01749 7.04151 7.19364 Alpha virt. eigenvalues -- 7.29488 7.51986 23.61662 23.95590 23.99559 Alpha virt. eigenvalues -- 24.03276 24.09789 24.10788 24.14578 50.01085 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14060 -10.22955 -10.22092 -10.17945 -10.17943 1 1 C 1S -0.00001 0.00293 0.00002 0.02811 -0.03214 2 2S 0.00006 0.00250 -0.00001 0.02332 -0.02636 3 2PX 0.00000 0.00001 -0.00002 0.00000 -0.00001 4 2PY 0.00006 0.00049 -0.00006 -0.00057 0.00049 5 2PZ 0.00000 -0.00060 -0.00001 -0.00003 -0.00016 6 3S -0.00069 0.00031 0.00057 0.00005 -0.00346 7 3PX 0.00002 -0.00006 0.00012 -0.00001 0.00003 8 3PY -0.00041 -0.00212 0.00050 0.00232 -0.00154 9 3PZ 0.00022 0.00231 -0.00013 0.00058 0.00139 10 4S 0.00878 0.00029 -0.00047 0.00000 -0.00140 11 4PX 0.00004 0.00014 -0.00068 -0.00016 -0.00009 12 4PY -0.00608 -0.00476 -0.00265 -0.00043 0.00032 13 4PZ -0.00618 0.00064 0.00030 -0.00433 0.00215 14 5S 0.03022 -0.01024 -0.01676 0.01248 -0.00186 15 5PX 0.00018 -0.00067 0.00125 0.00038 0.00015 16 5PY -0.00044 -0.00482 -0.00355 -0.00345 -0.00899 17 5PZ -0.00757 0.00398 0.00593 -0.00104 0.00417 18 6D 0 -0.00009 -0.00008 -0.00002 0.00007 -0.00008 19 6D+1 0.00000 0.00001 -0.00001 -0.00001 0.00000 20 6D-1 -0.00001 0.00008 -0.00003 0.00001 0.00014 21 6D+2 -0.00001 0.00003 -0.00005 0.00005 0.00007 22 6D-2 0.00002 -0.00001 0.00002 0.00000 0.00000 23 7D 0 0.00116 -0.00160 -0.00032 0.00281 -0.00261 24 7D+1 -0.00002 0.00002 0.00001 0.00005 0.00002 25 7D-1 0.00078 0.00512 -0.00048 0.00115 -0.00035 26 7D+2 0.00054 -0.00017 0.00032 0.00254 -0.00244 27 7D-2 -0.00011 0.00004 -0.00010 -0.00002 -0.00002 28 2 C 1S 0.00002 0.56297 0.00045 -0.00022 0.00000 29 2S -0.00010 0.46305 0.00044 -0.00003 0.00000 30 2PX 0.00000 -0.00007 -0.00001 0.00003 0.00000 31 2PY 0.00007 0.00114 -0.00007 -0.00018 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00029 33 3S 0.00024 0.02304 -0.00108 -0.00138 0.00000 34 3PX -0.00006 0.00009 -0.00007 -0.00012 0.00000 35 3PY 0.00105 -0.00210 -0.00011 0.00133 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00169 37 4S 0.00223 -0.00813 0.00792 -0.00323 0.00000 38 4PX 0.00005 -0.00076 0.00041 0.00033 0.00000 39 4PY 0.01860 -0.00146 0.00751 0.00471 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00016 41 5S -0.04605 0.02977 0.04303 -0.00643 0.00000 42 5PX -0.00043 0.00032 -0.00135 -0.00046 0.00000 43 5PY 0.00796 -0.00535 0.00213 0.00115 0.00000 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.01591 45 6D 0 -0.00020 0.00036 0.00013 -0.00022 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00003 48 6D+2 -0.00004 -0.00100 0.00015 0.00013 0.00000 49 6D-2 -0.00004 0.00007 -0.00013 -0.00002 0.00000 50 7D 0 0.00140 0.00309 -0.00159 0.00222 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00002 52 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00403 53 7D+2 -0.00049 0.00225 -0.00157 0.00018 0.00000 54 7D-2 0.00012 -0.00039 0.00040 -0.00004 0.00000 55 3 O 1S 0.55134 -0.00003 -0.00003 0.00000 0.00000 56 2S 0.46962 -0.00012 -0.00012 0.00001 0.00000 57 2PX 0.00114 0.00003 0.00014 0.00002 0.00000 58 2PY -0.00064 -0.00012 0.00003 -0.00006 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 60 3S 0.01506 0.00104 0.00133 0.00006 0.00000 61 3PX -0.00029 -0.00012 0.00015 -0.00007 0.00000 62 3PY -0.00033 -0.00050 0.00029 0.00023 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 64 4S -0.01947 0.00046 -0.00578 -0.00076 0.00000 65 4PX -0.00167 0.00053 -0.00081 0.00070 0.00000 66 4PY 0.00483 0.00090 0.00219 -0.00004 0.00000 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00129 68 5S -0.00193 0.00534 0.00433 0.00176 0.00000 69 5PX 0.00021 0.00050 0.00672 0.00065 0.00000 70 5PY 0.00168 -0.00478 0.00311 0.00051 0.00000 71 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00177 72 6D 0 -0.00022 -0.00013 -0.00014 0.00003 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00009 75 6D+2 -0.00011 -0.00028 0.00016 0.00000 0.00000 76 6D-2 0.00010 -0.00006 0.00021 0.00000 0.00000 77 7D 0 0.00064 0.00051 0.00068 -0.00014 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00004 79 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00065 80 7D+2 0.00039 0.00109 -0.00047 0.00009 0.00000 81 7D-2 -0.00027 0.00021 -0.00084 0.00001 0.00000 82 4 C 1S 0.00003 -0.00047 0.56305 -0.00001 0.00000 83 2S -0.00012 -0.00031 0.46308 -0.00002 0.00000 84 2PX -0.00003 0.00006 -0.00081 -0.00002 0.00000 85 2PY 0.00009 -0.00003 -0.00036 -0.00002 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 87 3S 0.00065 -0.00070 0.02039 0.00025 0.00000 88 3PX -0.00057 0.00006 0.00083 0.00011 0.00000 89 3PY -0.00093 0.00059 0.00002 0.00006 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 91 4S 0.00171 0.00030 -0.01535 -0.00209 0.00000 92 4PX -0.00084 -0.00039 0.00379 0.00063 0.00000 93 4PY -0.00011 -0.00012 0.00339 0.00112 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00065 95 5S -0.00073 0.00519 -0.01121 -0.00015 0.00000 96 5PX 0.00060 -0.00132 0.00183 -0.00015 0.00000 97 5PY 0.00031 -0.00113 0.00216 0.00052 0.00000 98 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00029 99 6D 0 -0.00004 0.00010 -0.00005 0.00002 0.00000 100 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001 101 6D-1 0.00000 0.00000 0.00000 0.00000 0.00004 102 6D+2 0.00000 0.00003 -0.00008 -0.00001 0.00000 103 6D-2 0.00003 -0.00014 0.00001 0.00003 0.00000 104 7D 0 0.00028 -0.00087 0.00116 0.00000 0.00000 105 7D+1 0.00000 0.00000 0.00000 0.00000 0.00012 106 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00031 107 7D+2 0.00060 -0.00081 0.00012 0.00006 0.00000 108 7D-2 0.00050 0.00026 -0.00117 -0.00033 0.00000 109 5 C 1S -0.00001 0.00293 0.00002 0.02811 0.03214 110 2S 0.00006 0.00250 -0.00001 0.02332 0.02636 111 2PX 0.00000 0.00001 -0.00002 0.00000 0.00001 112 2PY 0.00006 0.00049 -0.00006 -0.00057 -0.00049 113 2PZ 0.00000 0.00060 0.00001 0.00003 -0.00016 114 3S -0.00069 0.00031 0.00057 0.00005 0.00346 115 3PX 0.00002 -0.00006 0.00012 -0.00001 -0.00003 116 3PY -0.00041 -0.00212 0.00050 0.00232 0.00154 117 3PZ -0.00022 -0.00231 0.00013 -0.00058 0.00139 118 4S 0.00878 0.00029 -0.00047 0.00000 0.00140 119 4PX 0.00004 0.00014 -0.00068 -0.00016 0.00009 120 4PY -0.00608 -0.00476 -0.00265 -0.00043 -0.00032 121 4PZ 0.00618 -0.00064 -0.00030 0.00433 0.00215 122 5S 0.03022 -0.01024 -0.01676 0.01248 0.00186 123 5PX 0.00018 -0.00067 0.00125 0.00038 -0.00015 124 5PY -0.00044 -0.00482 -0.00355 -0.00345 0.00899 125 5PZ 0.00757 -0.00398 -0.00593 0.00104 0.00417 126 6D 0 -0.00009 -0.00008 -0.00002 0.00007 0.00008 127 6D+1 0.00000 -0.00001 0.00001 0.00001 0.00000 128 6D-1 0.00001 -0.00008 0.00003 -0.00001 0.00014 129 6D+2 -0.00001 0.00003 -0.00005 0.00005 -0.00007 130 6D-2 0.00002 -0.00001 0.00002 0.00000 0.00000 131 7D 0 0.00116 -0.00160 -0.00032 0.00281 0.00261 132 7D+1 0.00002 -0.00002 -0.00001 -0.00005 0.00002 133 7D-1 -0.00078 -0.00512 0.00048 -0.00115 -0.00035 134 7D+2 0.00054 -0.00017 0.00032 0.00254 0.00244 135 7D-2 -0.00011 0.00004 -0.00010 -0.00002 0.00002 136 6 C 1S 0.00000 -0.00007 0.00001 0.39519 0.39672 137 2S 0.00000 0.00003 0.00000 0.32524 0.32637 138 2PX 0.00001 0.00000 0.00001 0.00000 0.00000 139 2PY 0.00005 0.00022 -0.00002 -0.00007 -0.00001 140 2PZ 0.00005 0.00011 -0.00001 0.00009 -0.00028 141 3S 0.00031 -0.00102 -0.00002 0.01508 0.01654 142 3PX -0.00004 0.00001 -0.00004 0.00000 0.00000 143 3PY 0.00005 -0.00170 0.00022 0.00062 0.00049 144 3PZ -0.00028 -0.00084 0.00003 -0.00058 0.00204 145 4S -0.00695 0.00033 -0.00133 -0.00628 -0.00322 146 4PX -0.00003 0.00001 0.00026 0.00002 -0.00002 147 4PY -0.00226 -0.00295 -0.00017 -0.00158 -0.00282 148 4PZ 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5PX -0.02762 43 5PY 0.00572 44 5PZ 0.26263 45 6D 0 0.00629 46 6D+1 0.00200 47 6D-1 0.00983 48 6D+2 0.00502 49 6D-2 0.00316 50 7D 0 0.03342 51 7D+1 0.03009 52 7D-1 0.08237 53 7D+2 0.01866 54 7D-2 0.03195 55 3 O 1S 1.08389 56 2S 0.90899 57 2PX 0.30161 58 2PY 0.27498 59 2PZ 0.40092 60 3S 0.98624 61 3PX 0.65167 62 3PY 0.60963 63 3PZ 0.79975 64 4S 0.91191 65 4PX 0.47628 66 4PY 0.40282 67 4PZ 0.63209 68 5S -0.01113 69 5PX -0.02071 70 5PY -0.03552 71 5PZ -0.00807 72 6D 0 0.00037 73 6D+1 0.00019 74 6D-1 0.00020 75 6D+2 0.00105 76 6D-2 0.00050 77 7D 0 0.00407 78 7D+1 0.00424 79 7D-1 0.00424 80 7D+2 0.01419 81 7D-2 0.01000 82 4 C 1S 1.10334 83 2S 0.88529 84 2PX 0.18194 85 2PY 0.22320 86 2PZ 0.23432 87 3S 0.75916 88 3PX 0.41557 89 3PY 0.48456 90 3PZ 0.51151 91 4S 0.41869 92 4PX 0.16466 93 4PY 0.27759 94 4PZ 0.32496 95 5S 0.04518 96 5PX 0.00050 97 5PY 0.02165 98 5PZ 0.00712 99 6D 0 0.00364 100 6D+1 0.00600 101 6D-1 0.00093 102 6D+2 0.00490 103 6D-2 0.00418 104 7D 0 0.00619 105 7D+1 0.03052 106 7D-1 0.00637 107 7D+2 0.02022 108 7D-2 0.01255 109 5 C 1S 1.10324 110 2S 0.88513 111 2PX 0.17703 112 2PY 0.24320 113 2PZ 0.23651 114 3S 0.77711 115 3PX 0.43041 116 3PY 0.52823 117 3PZ 0.51024 118 4S 0.38894 119 4PX 0.35540 120 4PY 0.20132 121 4PZ 0.21750 122 5S -0.07423 123 5PX 0.03254 124 5PY -0.07974 125 5PZ 0.03248 126 6D 0 0.00390 127 6D+1 0.00103 128 6D-1 0.00563 129 6D+2 0.00281 130 6D-2 0.00155 131 7D 0 0.00988 132 7D+1 0.01027 133 7D-1 0.02576 134 7D+2 0.00472 135 7D-2 0.02058 136 6 C 1S 1.10327 137 2S 0.88522 138 2PX 0.17104 139 2PY 0.24181 140 2PZ 0.23924 141 3S 0.77984 142 3PX 0.41965 143 3PY 0.52655 144 3PZ 0.51663 145 4S 0.36602 146 4PX 0.34285 147 4PY 0.16889 148 4PZ 0.19351 149 5S 0.00813 150 5PX 0.02432 151 5PY -0.01260 152 5PZ -0.00340 153 6D 0 0.00440 154 6D+1 0.00102 155 6D-1 0.00543 156 6D+2 0.00288 157 6D-2 0.00172 158 7D 0 0.01163 159 7D+1 0.01018 160 7D-1 0.02023 161 7D+2 0.00743 162 7D-2 0.02214 163 7 C 1S 1.10324 164 2S 0.88525 165 2PX 0.17459 166 2PY 0.23590 167 2PZ 0.24376 168 3S 0.77705 169 3PX 0.42704 170 3PY 0.50841 171 3PZ 0.53082 172 4S 0.37435 173 4PX 0.35058 174 4PY 0.21354 175 4PZ 0.15574 176 5S 0.03497 177 5PX 0.02339 178 5PY 0.01947 179 5PZ -0.01502 180 6D 0 0.00488 181 6D+1 0.00184 182 6D-1 0.00566 183 6D+2 0.00221 184 6D-2 0.00072 185 7D 0 0.02022 186 7D+1 0.02550 187 7D-1 0.01297 188 7D+2 0.00646 189 7D-2 0.00487 190 8 C 1S 1.10327 191 2S 0.88522 192 2PX 0.17104 193 2PY 0.24181 194 2PZ 0.23924 195 3S 0.77984 196 3PX 0.41965 197 3PY 0.52655 198 3PZ 0.51663 199 4S 0.36602 200 4PX 0.34285 201 4PY 0.16889 202 4PZ 0.19351 203 5S 0.00813 204 5PX 0.02432 205 5PY -0.01260 206 5PZ -0.00340 207 6D 0 0.00440 208 6D+1 0.00102 209 6D-1 0.00543 210 6D+2 0.00288 211 6D-2 0.00172 212 7D 0 0.01163 213 7D+1 0.01018 214 7D-1 0.02023 215 7D+2 0.00743 216 7D-2 0.02214 217 9 H 1S 0.27921 218 2S 0.52107 219 3S 0.08150 220 4PX 0.00627 221 4PY 0.00743 222 4PZ 0.01389 223 10 H 1S 0.28080 224 2S 0.52632 225 3S 0.08124 226 4PX 0.00621 227 4PY 0.00697 228 4PZ 0.01428 229 11 H 1S 0.28084 230 2S 0.52673 231 3S 0.08194 232 4PX 0.00643 233 4PY 0.01782 234 4PZ 0.00340 235 12 H 1S 0.28080 236 2S 0.52632 237 3S 0.08124 238 4PX 0.00621 239 4PY 0.00697 240 4PZ 0.01428 241 13 H 1S 0.27921 242 2S 0.52107 243 3S 0.08150 244 4PX 0.00627 245 4PY 0.00743 246 4PZ 0.01389 247 14 H 1S 0.28243 248 2S 0.49333 249 3S 0.07630 250 4PX 0.00275 251 4PY 0.01510 252 4PZ 0.00504 253 15 H 1S 0.28166 254 2S 0.49559 255 3S 0.08234 256 4PX 0.00672 257 4PY 0.00458 258 4PZ 0.01178 259 16 H 1S 0.28166 260 2S 0.49559 261 3S 0.08234 262 4PX 0.00672 263 4PY 0.00458 264 4PZ 0.01178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.406045 -0.342043 -0.315518 0.023906 -1.349858 -0.278494 2 C -0.342043 6.248858 0.665466 -0.124802 -0.342043 0.220764 3 O -0.315518 0.665466 8.309827 0.188188 -0.315518 0.018988 4 C 0.023906 -0.124802 0.188188 4.825765 0.023906 -0.016389 5 C -1.349858 -0.342043 -0.315518 0.023906 7.406045 0.176424 6 C -0.278494 0.220764 0.018988 -0.016389 0.176424 5.178281 7 C 0.252978 -0.474310 -0.032390 0.013340 0.252978 0.293012 8 C 0.176424 0.220764 0.018988 -0.016389 -0.278494 0.175973 9 H 0.455267 -0.091766 0.003072 -0.000425 0.036527 -0.014748 10 H -0.049306 0.017708 -0.000715 0.000304 -0.017281 0.030535 11 H 0.027214 -0.005505 0.000189 -0.000010 0.027214 -0.072447 12 H -0.017281 0.017708 -0.000715 0.000304 -0.049306 0.424208 13 H 0.036527 -0.091766 0.003072 -0.000425 0.455267 -0.075633 14 H -0.002242 0.014823 -0.049125 0.408633 -0.002242 -0.000116 15 H 0.060164 -0.024069 -0.044712 0.414412 -0.032360 0.001920 16 H -0.032360 -0.024069 -0.044712 0.414412 0.060164 -0.004236 7 8 9 10 11 12 1 C 0.252978 0.176424 0.455267 -0.049306 0.027214 -0.017281 2 C -0.474310 0.220764 -0.091766 0.017708 -0.005505 0.017708 3 O -0.032390 0.018988 0.003072 -0.000715 0.000189 -0.000715 4 C 0.013340 -0.016389 -0.000425 0.000304 -0.000010 0.000304 5 C 0.252978 -0.278494 0.036527 -0.017281 0.027214 -0.049306 6 C 0.293012 0.175973 -0.014748 0.030535 -0.072447 0.424208 7 C 5.178688 0.293012 0.029769 -0.072097 0.432288 -0.072097 8 C 0.293012 5.178281 -0.075633 0.424208 -0.072447 0.030535 9 H 0.029769 -0.075633 0.574672 -0.006294 -0.000405 0.000120 10 H -0.072097 0.424208 -0.006294 0.594737 -0.005685 -0.000482 11 H 0.432288 -0.072447 -0.000405 -0.005685 0.592837 -0.005685 12 H -0.072097 0.030535 0.000120 -0.000482 -0.005685 0.594737 13 H 0.029769 -0.014748 -0.000388 0.000120 -0.000405 -0.006294 14 H -0.000188 -0.000116 -0.000322 -0.000002 0.000000 -0.000002 15 H 0.001831 -0.004236 -0.000492 0.000077 -0.000001 -0.000014 16 H 0.001831 0.001920 0.000417 -0.000014 -0.000001 0.000077 13 14 15 16 1 C 0.036527 -0.002242 0.060164 -0.032360 2 C -0.091766 0.014823 -0.024069 -0.024069 3 O 0.003072 -0.049125 -0.044712 -0.044712 4 C -0.000425 0.408633 0.414412 0.414412 5 C 0.455267 -0.002242 -0.032360 0.060164 6 C -0.075633 -0.000116 0.001920 -0.004236 7 C 0.029769 -0.000188 0.001831 0.001831 8 C -0.014748 -0.000116 -0.004236 0.001920 9 H -0.000388 -0.000322 -0.000492 0.000417 10 H 0.000120 -0.000002 0.000077 -0.000014 11 H -0.000405 0.000000 -0.000001 -0.000001 12 H -0.006294 -0.000002 -0.000014 0.000077 13 H 0.574672 -0.000322 0.000417 -0.000492 14 H -0.000322 0.567224 -0.030524 -0.030524 15 H 0.000417 -0.030524 0.586928 -0.046676 16 H -0.000492 -0.030524 -0.046676 0.586928 Mulliken charges: 1 1 C -0.051425 2 C 0.114282 3 O -0.404386 4 C -0.154732 5 C -0.051425 6 C -0.058044 7 C -0.128413 8 C -0.058044 9 H 0.090626 10 H 0.084185 11 H 0.082848 12 H 0.084185 13 H 0.090626 14 H 0.125046 15 H 0.117336 16 H 0.117336 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039201 2 C 0.114282 3 O -0.404386 4 C 0.204985 5 C 0.039201 6 C 0.026141 7 C -0.045566 8 C 0.026141 Electronic spatial extent (au): = 968.9041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2894 Y= -0.2315 Z= 0.0000 Tot= 1.3100 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.0108 YY= -43.8623 ZZ= -43.6127 XY= 3.7390 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8488 YY= 2.2996 ZZ= 2.5492 XY= 3.7390 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6179 YYY= 7.4767 ZZZ= 0.0000 XYY= 7.9467 XXY= 8.9188 XXZ= 0.0000 XZZ= -0.5743 YZZ= -0.0357 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -130.8192 YYYY= -806.2729 ZZZZ= -291.9700 XXXY= -75.9698 XXXZ= 0.0000 YYYX= -51.7314 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -176.7741 XXZZ= -79.9679 YYZZ= -191.0371 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -23.0650 N-N= 3.457520210292D+02 E-N=-1.499098928888D+03 KE= 3.454282648317D+02 Symmetry A' KE= 2.579892184095D+02 Symmetry A" KE= 8.743904642218D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.140597 29.128397 2 O -10.229546 15.955605 3 O -10.220921 15.958240 4 O -10.179449 15.952664 5 O -10.179427 15.951690 6 O -10.175642 15.951658 7 O -10.175635 15.952047 8 O -10.175209 15.953410 9 O -1.055500 2.524995 10 O -0.860055 1.541669 11 O -0.756094 1.697654 12 O -0.755774 1.613917 13 O -0.692736 1.642965 14 O -0.618901 1.476000 15 O -0.597226 1.597233 16 O -0.534924 1.282277 17 O -0.491725 1.468159 18 O -0.481947 1.433331 19 O -0.464328 1.434307 20 O -0.448057 1.316494 21 O -0.437640 1.257099 22 O -0.428619 1.242148 23 O -0.383699 1.301515 24 O -0.369813 1.241491 25 O -0.360309 1.427354 26 O -0.345988 1.707001 27 O -0.280612 2.211295 28 O -0.262017 1.155030 29 O -0.249827 1.338488 30 V -0.019320 1.243539 31 V -0.014151 1.325153 32 V 0.002804 0.324562 33 V 0.016246 0.323299 34 V 0.022026 0.259505 35 V 0.034165 0.360952 36 V 0.042554 0.297972 37 V 0.044935 0.269494 38 V 0.047632 0.420885 39 V 0.061810 0.266225 40 V 0.072497 0.331394 41 V 0.074929 0.266335 42 V 0.087912 0.268930 43 V 0.089896 0.448458 44 V 0.108618 0.360703 45 V 0.120617 0.291869 46 V 0.122516 0.597687 47 V 0.123531 0.495153 48 V 0.127898 0.722638 49 V 0.143580 0.343018 50 V 0.145491 0.522811 51 V 0.150931 1.019774 52 V 0.159996 0.430466 53 V 0.160020 0.668375 54 V 0.171783 0.448724 55 V 0.175440 0.456345 56 V 0.176641 0.606833 57 V 0.198045 0.762318 58 V 0.200032 0.785334 59 V 0.201080 0.485800 60 V 0.205467 0.718779 61 V 0.206817 0.645266 62 V 0.216837 1.238250 63 V 0.223361 0.676079 64 V 0.228828 0.891660 65 V 0.233709 0.913795 66 V 0.239964 0.529375 67 V 0.241190 0.667228 68 V 0.261972 0.445821 69 V 0.263112 1.934087 70 V 0.275225 0.693718 71 V 0.300946 1.072571 72 V 0.317656 1.313420 73 V 0.331162 0.741909 74 V 0.339427 1.205718 75 V 0.339650 0.978591 76 V 0.352870 1.379753 77 V 0.364153 1.385347 78 V 0.382955 1.197384 79 V 0.430062 1.111557 80 V 0.442773 0.918560 81 V 0.451433 1.302567 82 V 0.474717 1.307023 83 V 0.489280 1.740887 84 V 0.504528 1.637340 85 V 0.509125 1.323144 86 V 0.509915 1.220963 87 V 0.519381 1.531667 88 V 0.519484 1.391955 89 V 0.547598 1.466121 90 V 0.548537 1.278731 91 V 0.566701 1.564177 92 V 0.571305 1.983382 93 V 0.584927 1.409976 94 V 0.592481 1.377177 95 V 0.610692 1.631232 96 V 0.617785 1.632110 97 V 0.632230 1.741295 98 V 0.633455 1.443074 99 V 0.642546 1.776160 100 V 0.644336 1.709386 101 V 0.653409 1.521368 102 V 0.678358 1.702047 103 V 0.692625 1.626462 104 V 0.701735 1.633092 105 V 0.710609 2.397590 106 V 0.745846 1.530471 107 V 0.752434 1.605316 108 V 0.762930 1.430781 109 V 0.765488 1.626670 110 V 0.774317 2.214761 111 V 0.775990 2.271639 112 V 0.801084 2.057900 113 V 0.811186 1.805268 114 V 0.828225 1.644801 115 V 0.831014 1.700644 116 V 0.841924 1.917254 117 V 0.842725 1.786619 118 V 0.870130 1.631370 119 V 0.884420 1.747461 120 V 0.894797 1.803815 121 V 0.913139 1.582059 122 V 1.000438 1.768019 123 V 1.004552 1.827654 124 V 1.020871 1.712038 125 V 1.076160 1.727628 126 V 1.099987 2.083088 127 V 1.110810 1.764343 128 V 1.135654 1.753060 129 V 1.138174 1.965507 130 V 1.145415 1.973093 131 V 1.177981 2.138698 132 V 1.232204 1.968984 133 V 1.240900 2.219459 134 V 1.256769 2.331059 135 V 1.260011 2.359553 136 V 1.265328 2.100740 137 V 1.298472 2.558623 138 V 1.312816 2.407824 139 V 1.323122 2.712417 140 V 1.333476 2.368167 141 V 1.337414 2.552006 142 V 1.355051 2.220779 143 V 1.356469 2.259274 144 V 1.391679 2.460465 145 V 1.444124 2.099589 146 V 1.481400 2.523790 147 V 1.505622 2.480884 148 V 1.517571 2.569649 149 V 1.536469 2.336023 150 V 1.544617 2.824236 151 V 1.562606 2.779845 152 V 1.583629 2.789408 153 V 1.639160 2.430532 154 V 1.644728 2.634120 155 V 1.675048 2.870244 156 V 1.685981 2.440882 157 V 1.749212 2.889264 158 V 1.778865 2.605731 159 V 1.797228 3.163072 160 V 1.870350 2.686982 161 V 1.908715 2.769991 162 V 1.908994 2.785973 163 V 1.960149 3.245822 164 V 1.995526 2.676754 165 V 2.036470 2.917765 166 V 2.044310 3.017360 167 V 2.181811 3.880190 168 V 2.187566 3.250243 169 V 2.199427 4.286286 170 V 2.228125 4.088850 171 V 2.254860 3.816486 172 V 2.302977 4.075518 173 V 2.322112 3.997833 174 V 2.337229 3.848526 175 V 2.337783 4.123937 176 V 2.369968 4.004054 177 V 2.406233 3.249963 178 V 2.496129 3.845910 179 V 2.611610 3.830140 180 V 2.628038 4.122129 181 V 2.645302 5.642991 182 V 2.653544 4.258897 183 V 2.666567 3.667500 184 V 2.687302 4.014534 185 V 2.697198 4.298722 186 V 2.745238 4.121603 187 V 2.750254 4.117914 188 V 2.762646 4.140003 189 V 2.775034 4.086100 190 V 2.839800 6.217110 191 V 2.840786 6.252333 192 V 2.865848 5.140735 193 V 2.880098 6.185471 194 V 2.893511 5.704632 195 V 2.947868 4.746676 196 V 2.981391 5.321818 197 V 3.030426 5.475070 198 V 3.053449 4.707579 199 V 3.112277 5.294074 200 V 3.117187 6.008449 201 V 3.150633 5.775188 202 V 3.154810 5.163218 203 V 3.193212 5.652092 204 V 3.204295 5.054711 205 V 3.237914 5.373135 206 V 3.265695 5.106161 207 V 3.286396 5.204406 208 V 3.296274 5.023370 209 V 3.300738 4.915939 210 V 3.308980 5.340476 211 V 3.345306 5.772902 212 V 3.391853 6.621257 213 V 3.395416 5.335450 214 V 3.416540 5.177309 215 V 3.428820 5.776468 216 V 3.456213 5.880817 217 V 3.464083 5.468456 218 V 3.475143 6.237846 219 V 3.537245 5.927017 220 V 3.564373 6.514063 221 V 3.574607 6.022647 222 V 3.576962 5.475863 223 V 3.602227 5.441676 224 V 3.622497 5.722463 225 V 3.624960 5.433613 226 V 3.635677 6.583568 227 V 3.704967 5.579918 228 V 3.743752 6.211631 229 V 3.761032 6.202932 230 V 3.764305 5.571382 231 V 3.820982 6.324718 232 V 3.826607 6.038804 233 V 3.863018 6.138291 234 V 3.885130 6.163604 235 V 3.889676 6.397054 236 V 3.938366 6.192396 237 V 3.956557 6.363454 238 V 3.968757 6.050985 239 V 4.012557 5.764253 240 V 4.164082 6.213534 241 V 4.181093 6.210563 242 V 4.233547 6.267845 243 V 4.450315 6.962625 244 V 4.524464 6.815781 245 V 4.626897 7.063411 246 V 4.800171 7.707786 247 V 4.821038 7.666311 248 V 5.184528 10.098041 249 V 5.373376 10.027444 250 V 5.407051 11.642094 251 V 5.828244 12.110039 252 V 7.017486 10.418979 253 V 7.041506 10.459386 254 V 7.193639 10.604692 255 V 7.294882 10.752187 256 V 7.519855 10.972860 257 V 23.616622 60.258852 258 V 23.955902 60.359301 259 V 23.995589 60.349969 260 V 24.032765 60.376893 261 V 24.097886 60.433087 262 V 24.107876 60.444773 263 V 24.145784 60.393043 264 V 50.010849 123.690908 Total kinetic energy from orbitals= 3.454282648317D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/200451/Gau-15042.EIn" output file "/scratch/webmo-13362/200451/Gau-15042.EOu" message file "/scratch/webmo-13362/200451/Gau-15042.EMs" fchk file "/scratch/webmo-13362/200451/Gau-15042.EFC" mat. el file "/scratch/webmo-13362/200451/Gau-15042.EUF" Writing Wrt12E file "/scratch/webmo-13362/200451/Gau-15042.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 34980 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: Anisole (90 °) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.17555 2 C 1 s Val( 2s) 0.96021 -0.08959 3 C 1 s Ryd( 3s) 0.00142 1.07224 4 C 1 s Ryd( 4s) 0.00008 1.58472 5 C 1 s Ryd( 5s) 0.00001 20.69963 6 C 1 px Val( 2p) 1.01715 -0.11197 7 C 1 px Ryd( 3p) 0.00140 0.51167 8 C 1 px Ryd( 4p) 0.00046 0.52103 9 C 1 px Ryd( 5p) 0.00001 2.59586 10 C 1 py Val( 2p) 1.09842 -0.02482 11 C 1 py Ryd( 3p) 0.00479 1.04060 12 C 1 py Ryd( 4p) 0.00023 0.97948 13 C 1 py Ryd( 5p) 0.00008 3.15666 14 C 1 pz Val( 2p) 1.14844 -0.04335 15 C 1 pz Ryd( 3p) 0.00495 1.19808 16 C 1 pz Ryd( 4p) 0.00026 0.77466 17 C 1 pz Ryd( 5p) 0.00006 3.32753 18 C 1 dxy Ryd( 3d) 0.00029 1.48577 19 C 1 dxy Ryd( 4d) 0.00009 3.00214 20 C 1 dxz Ryd( 3d) 0.00054 1.48280 21 C 1 dxz Ryd( 4d) 0.00003 2.99626 22 C 1 dyz Ryd( 3d) 0.00090 2.44656 23 C 1 dyz Ryd( 4d) 0.00045 3.73799 24 C 1 dx2y2 Ryd( 3d) 0.00126 2.25248 25 C 1 dx2y2 Ryd( 4d) 0.00012 3.47202 26 C 1 dz2 Ryd( 3d) 0.00104 2.20344 27 C 1 dz2 Ryd( 4d) 0.00018 3.62458 28 C 2 s Cor( 1s) 1.99999 -10.22943 29 C 2 s Val( 2s) 0.83590 -0.06501 30 C 2 s Ryd( 3s) 0.00129 0.91222 31 C 2 s Ryd( 4s) 0.00054 1.05028 32 C 2 s Ryd( 5s) 0.00001 19.26226 33 C 2 px Val( 2p) 0.99457 -0.11579 34 C 2 px Ryd( 3p) 0.00307 0.66773 35 C 2 px Ryd( 4p) 0.00031 0.32107 36 C 2 px Ryd( 5p) 0.00004 2.78193 37 C 2 py Val( 2p) 0.75620 0.00730 38 C 2 py Ryd( 3p) 0.00757 1.29811 39 C 2 py Ryd( 4p) 0.00042 0.74377 40 C 2 py Ryd( 5p) 0.00015 3.45115 41 C 2 pz Val( 2p) 1.08043 -0.01620 42 C 2 pz Ryd( 3p) 0.00291 1.27500 43 C 2 pz Ryd( 5p) 0.00022 0.43616 44 C 2 pz Ryd( 4p) 0.00024 3.10144 45 C 2 dxy Ryd( 3d) 0.00085 2.34865 46 C 2 dxy Ryd( 4d) 0.00038 2.47244 47 C 2 dxz Ryd( 3d) 0.00047 2.22683 48 C 2 dxz Ryd( 4d) 0.00004 2.36643 49 C 2 dyz Ryd( 3d) 0.00168 2.89165 50 C 2 dyz Ryd( 4d) 0.00022 3.51408 51 C 2 dx2y2 Ryd( 3d) 0.00077 2.60696 52 C 2 dx2y2 Ryd( 4d) 0.00032 3.06950 53 C 2 dz2 Ryd( 3d) 0.00094 3.05484 54 C 2 dz2 Ryd( 4d) 0.00050 3.41866 55 O 3 s Cor( 1s) 1.99999 -19.14052 56 O 3 s Val( 2s) 1.60139 -0.70219 57 O 3 s Ryd( 3s) 0.00243 1.56731 58 O 3 s Ryd( 4s) 0.00007 2.16973 59 O 3 s Ryd( 5s) 0.00000 49.16962 60 O 3 px Val( 2p) 1.58324 -0.29943 61 O 3 px Ryd( 3p) 0.00191 0.75187 62 O 3 px Ryd( 4p) 0.00031 0.96058 63 O 3 px Ryd( 5p) 0.00001 4.97402 64 O 3 py Val( 2p) 1.44907 -0.28405 65 O 3 py Ryd( 3p) 0.00319 0.84277 66 O 3 py Ryd( 4p) 0.00056 1.02391 67 O 3 py Ryd( 5p) 0.00001 5.09711 68 O 3 pz Val( 2p) 1.93037 -0.30269 69 O 3 pz Ryd( 3p) 0.00706 0.59229 70 O 3 pz Ryd( 4p) 0.00010 0.97361 71 O 3 pz Ryd( 5p) 0.00000 5.18615 72 O 3 dxy Ryd( 3d) 0.00241 2.02331 73 O 3 dxy Ryd( 4d) 0.00004 7.12540 74 O 3 dxz Ryd( 3d) 0.00164 1.77518 75 O 3 dxz Ryd( 4d) 0.00003 6.95090 76 O 3 dyz Ryd( 3d) 0.00094 2.00473 77 O 3 dyz Ryd( 4d) 0.00005 7.05038 78 O 3 dx2y2 Ryd( 3d) 0.00374 2.28725 79 O 3 dx2y2 Ryd( 4d) 0.00004 7.26127 80 O 3 dz2 Ryd( 3d) 0.00231 1.90536 81 O 3 dz2 Ryd( 4d) 0.00001 6.94205 82 C 4 s Cor( 1s) 1.99999 -10.22080 83 C 4 s Val( 2s) 1.08887 -0.20368 84 C 4 s Ryd( 3s) 0.00184 1.07077 85 C 4 s Ryd( 4s) 0.00006 9.34670 86 C 4 s Ryd( 5s) 0.00002 12.77199 87 C 4 px Val( 2p) 0.81993 -0.06809 88 C 4 px Ryd( 3p) 0.00304 0.73301 89 C 4 px Ryd( 4p) 0.00014 1.52190 90 C 4 px Ryd( 5p) 0.00003 2.12493 91 C 4 py Val( 2p) 1.09122 -0.10277 92 C 4 py Ryd( 3p) 0.00105 0.85138 93 C 4 py Ryd( 4p) 0.00018 1.78686 94 C 4 py Ryd( 5p) 0.00004 2.33056 95 C 4 pz Val( 2p) 1.17808 -0.10721 96 C 4 pz Ryd( 3p) 0.00037 0.70092 97 C 4 pz Ryd( 4p) 0.00022 1.29372 98 C 4 pz Ryd( 5p) 0.00001 1.97869 99 C 4 dxy Ryd( 3d) 0.00127 2.04014 100 C 4 dxy Ryd( 4d) 0.00006 2.95264 101 C 4 dxz Ryd( 3d) 0.00206 2.02900 102 C 4 dxz Ryd( 4d) 0.00001 2.79130 103 C 4 dyz Ryd( 3d) 0.00068 1.75187 104 C 4 dyz Ryd( 4d) 0.00009 2.75524 105 C 4 dx2y2 Ryd( 3d) 0.00148 2.04679 106 C 4 dx2y2 Ryd( 4d) 0.00006 2.90854 107 C 4 dz2 Ryd( 3d) 0.00106 2.08015 108 C 4 dz2 Ryd( 4d) 0.00004 2.98452 109 C 5 s Cor( 1s) 1.99999 -10.17555 110 C 5 s Val( 2s) 0.96021 -0.08959 111 C 5 s Ryd( 3s) 0.00142 1.07224 112 C 5 s Ryd( 4s) 0.00008 1.58472 113 C 5 s Ryd( 5s) 0.00001 20.69963 114 C 5 px Val( 2p) 1.01715 -0.11197 115 C 5 px Ryd( 3p) 0.00140 0.51167 116 C 5 px Ryd( 4p) 0.00046 0.52103 117 C 5 px Ryd( 5p) 0.00001 2.59586 118 C 5 py Val( 2p) 1.09842 -0.02482 119 C 5 py Ryd( 3p) 0.00479 1.04060 120 C 5 py Ryd( 4p) 0.00023 0.97948 121 C 5 py Ryd( 5p) 0.00008 3.15666 122 C 5 pz Val( 2p) 1.14844 -0.04335 123 C 5 pz Ryd( 3p) 0.00495 1.19808 124 C 5 pz Ryd( 4p) 0.00026 0.77466 125 C 5 pz Ryd( 5p) 0.00006 3.32753 126 C 5 dxy Ryd( 3d) 0.00029 1.48577 127 C 5 dxy Ryd( 4d) 0.00009 3.00214 128 C 5 dxz Ryd( 3d) 0.00054 1.48280 129 C 5 dxz Ryd( 4d) 0.00003 2.99626 130 C 5 dyz Ryd( 3d) 0.00090 2.44656 131 C 5 dyz Ryd( 4d) 0.00045 3.73799 132 C 5 dx2y2 Ryd( 3d) 0.00126 2.25248 133 C 5 dx2y2 Ryd( 4d) 0.00012 3.47202 134 C 5 dz2 Ryd( 3d) 0.00104 2.20344 135 C 5 dz2 Ryd( 4d) 0.00018 3.62458 136 C 6 s Cor( 1s) 1.99999 -10.17930 137 C 6 s Val( 2s) 0.95596 -0.09210 138 C 6 s Ryd( 3s) 0.00104 1.19558 139 C 6 s Ryd( 4s) 0.00001 1.91142 140 C 6 s Ryd( 5s) 0.00000 19.17352 141 C 6 px Val( 2p) 0.99347 -0.11086 142 C 6 px Ryd( 3p) 0.00112 0.52094 143 C 6 px Ryd( 4p) 0.00041 0.40497 144 C 6 px Ryd( 5p) 0.00000 2.66387 145 C 6 py Val( 2p) 1.08134 -0.01906 146 C 6 py Ryd( 3p) 0.00420 0.91788 147 C 6 py Ryd( 4p) 0.00025 0.61220 148 C 6 py Ryd( 5p) 0.00010 3.29654 149 C 6 pz Val( 2p) 1.14587 -0.03701 150 C 6 pz Ryd( 3p) 0.00569 1.20690 151 C 6 pz Ryd( 4p) 0.00016 0.51942 152 C 6 pz Ryd( 5p) 0.00006 3.50119 153 C 6 dxy Ryd( 3d) 0.00037 1.63191 154 C 6 dxy Ryd( 4d) 0.00005 2.86018 155 C 6 dxz Ryd( 3d) 0.00033 1.60297 156 C 6 dxz Ryd( 4d) 0.00005 2.81423 157 C 6 dyz Ryd( 3d) 0.00069 2.51778 158 C 6 dyz Ryd( 4d) 0.00043 3.62270 159 C 6 dx2y2 Ryd( 3d) 0.00120 2.33522 160 C 6 dx2y2 Ryd( 4d) 0.00015 3.36276 161 C 6 dz2 Ryd( 3d) 0.00089 2.21452 162 C 6 dz2 Ryd( 4d) 0.00024 3.48585 163 C 7 s Cor( 1s) 1.99999 -10.17515 164 C 7 s Val( 2s) 0.95497 -0.08870 165 C 7 s Ryd( 3s) 0.00106 1.34466 166 C 7 s Ryd( 4s) 0.00002 4.27906 167 C 7 s Ryd( 5s) 0.00001 17.65794 168 C 7 px Val( 2p) 1.01416 -0.10968 169 C 7 px Ryd( 3p) 0.00148 0.50901 170 C 7 px Ryd( 4p) 0.00044 0.39641 171 C 7 px Ryd( 5p) 0.00000 2.66625 172 C 7 py Val( 2p) 1.17191 -0.04337 173 C 7 py Ryd( 3p) 0.00605 1.26351 174 C 7 py Ryd( 4p) 0.00024 0.45668 175 C 7 py Ryd( 5p) 0.00004 3.61180 176 C 7 pz Val( 2p) 1.05888 -0.01292 177 C 7 pz Ryd( 3p) 0.00385 0.76413 178 C 7 pz Ryd( 4p) 0.00038 0.91732 179 C 7 pz Ryd( 5p) 0.00011 3.21666 180 C 7 dxy Ryd( 3d) 0.00037 1.61429 181 C 7 dxy Ryd( 4d) 0.00004 2.77164 182 C 7 dxz Ryd( 3d) 0.00027 1.65976 183 C 7 dxz Ryd( 4d) 0.00006 2.84558 184 C 7 dyz Ryd( 3d) 0.00098 2.40007 185 C 7 dyz Ryd( 4d) 0.00017 3.56671 186 C 7 dx2y2 Ryd( 3d) 0.00095 1.95751 187 C 7 dx2y2 Ryd( 4d) 0.00020 3.26679 188 C 7 dz2 Ryd( 3d) 0.00090 2.69895 189 C 7 dz2 Ryd( 4d) 0.00041 3.55443 190 C 8 s Cor( 1s) 1.99999 -10.17930 191 C 8 s Val( 2s) 0.95596 -0.09210 192 C 8 s Ryd( 3s) 0.00104 1.19558 193 C 8 s Ryd( 4s) 0.00001 1.91142 194 C 8 s Ryd( 5s) 0.00000 19.17352 195 C 8 px Val( 2p) 0.99347 -0.11086 196 C 8 px Ryd( 3p) 0.00112 0.52094 197 C 8 px Ryd( 4p) 0.00041 0.40497 198 C 8 px Ryd( 5p) 0.00000 2.66387 199 C 8 py Val( 2p) 1.08134 -0.01906 200 C 8 py Ryd( 3p) 0.00420 0.91788 201 C 8 py Ryd( 4p) 0.00025 0.61220 202 C 8 py Ryd( 5p) 0.00010 3.29654 203 C 8 pz Val( 2p) 1.14587 -0.03701 204 C 8 pz Ryd( 3p) 0.00569 1.20690 205 C 8 pz Ryd( 4p) 0.00016 0.51942 206 C 8 pz Ryd( 5p) 0.00006 3.50119 207 C 8 dxy Ryd( 3d) 0.00037 1.63191 208 C 8 dxy Ryd( 4d) 0.00005 2.86018 209 C 8 dxz Ryd( 3d) 0.00033 1.60297 210 C 8 dxz Ryd( 4d) 0.00005 2.81423 211 C 8 dyz Ryd( 3d) 0.00069 2.51778 212 C 8 dyz Ryd( 4d) 0.00043 3.62270 213 C 8 dx2y2 Ryd( 3d) 0.00120 2.33522 214 C 8 dx2y2 Ryd( 4d) 0.00015 3.36276 215 C 8 dz2 Ryd( 3d) 0.00089 2.21452 216 C 8 dz2 Ryd( 4d) 0.00024 3.48585 217 H 9 s Val( 1s) 0.78251 0.06127 218 H 9 s Ryd( 2s) 0.00127 0.66213 219 H 9 s Ryd( 3s) 0.00017 2.36406 220 H 9 px Ryd( 2p) 0.00013 1.81814 221 H 9 py Ryd( 2p) 0.00024 2.31748 222 H 9 pz Ryd( 2p) 0.00048 2.50142 223 H 10 s Val( 1s) 0.79195 0.06004 224 H 10 s Ryd( 2s) 0.00116 0.70564 225 H 10 s Ryd( 3s) 0.00011 2.32260 226 H 10 px Ryd( 2p) 0.00013 1.80394 227 H 10 py Ryd( 2p) 0.00020 2.30080 228 H 10 pz Ryd( 2p) 0.00052 2.50950 229 H 11 s Val( 1s) 0.79171 0.06235 230 H 11 s Ryd( 2s) 0.00088 0.75108 231 H 11 s Ryd( 3s) 0.00010 2.28603 232 H 11 px Ryd( 2p) 0.00014 1.80627 233 H 11 py Ryd( 2p) 0.00066 2.61360 234 H 11 pz Ryd( 2p) 0.00004 2.19974 235 H 12 s Val( 1s) 0.79195 0.06004 236 H 12 s Ryd( 2s) 0.00116 0.70564 237 H 12 s Ryd( 3s) 0.00011 2.32260 238 H 12 px Ryd( 2p) 0.00013 1.80394 239 H 12 py Ryd( 2p) 0.00020 2.30080 240 H 12 pz Ryd( 2p) 0.00052 2.50950 241 H 13 s Val( 1s) 0.78251 0.06127 242 H 13 s Ryd( 2s) 0.00127 0.66213 243 H 13 s Ryd( 3s) 0.00017 2.36406 244 H 13 px Ryd( 2p) 0.00013 1.81814 245 H 13 py Ryd( 2p) 0.00024 2.31748 246 H 13 pz Ryd( 2p) 0.00048 2.50142 247 H 14 s Val( 1s) 0.81381 0.03050 248 H 14 s Ryd( 2s) 0.00049 0.42503 249 H 14 s Ryd( 3s) 0.00004 2.31157 250 H 14 px Ryd( 2p) 0.00004 1.94736 251 H 14 py Ryd( 2p) 0.00055 2.62746 252 H 14 pz Ryd( 2p) 0.00006 1.86504 253 H 15 s Val( 1s) 0.83248 0.02053 254 H 15 s Ryd( 2s) 0.00137 0.44250 255 H 15 s Ryd( 3s) 0.00005 2.31690 256 H 15 px Ryd( 2p) 0.00018 2.15673 257 H 15 py Ryd( 2p) 0.00010 1.93237 258 H 15 pz Ryd( 2p) 0.00039 2.35013 259 H 16 s Val( 1s) 0.83248 0.02053 260 H 16 s Ryd( 2s) 0.00137 0.44250 261 H 16 s Ryd( 3s) 0.00005 2.31690 262 H 16 px Ryd( 2p) 0.00018 2.15673 263 H 16 py Ryd( 2p) 0.00010 1.93237 264 H 16 pz Ryd( 2p) 0.00039 2.35013 Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.24285 1.99999 4.22422 0.01864 6.24285 C 2 0.30998 1.99999 3.66710 0.02294 5.69002 O 3 -0.59092 1.99999 6.56407 0.02686 8.59092 C 4 -0.19190 1.99999 4.17810 0.01381 6.19190 C 5 -0.24285 1.99999 4.22422 0.01864 6.24285 C 6 -0.19406 1.99999 4.17663 0.01745 6.19406 C 7 -0.21792 1.99999 4.19992 0.01801 6.21792 C 8 -0.19406 1.99999 4.17663 0.01745 6.19406 H 9 0.21520 0.00000 0.78251 0.00229 0.78480 H 10 0.20592 0.00000 0.79195 0.00213 0.79408 H 11 0.20647 0.00000 0.79171 0.00182 0.79353 H 12 0.20592 0.00000 0.79195 0.00213 0.79408 H 13 0.21520 0.00000 0.78251 0.00229 0.78480 H 14 0.18501 0.00000 0.81381 0.00118 0.81499 H 15 0.16543 0.00000 0.83248 0.00208 0.83457 H 16 0.16543 0.00000 0.83248 0.00208 0.83457 ==================================================================== * Total * 0.00000 15.99990 41.83031 0.16980 58.00000 Natural Population --------------------------------------------------------- Core 15.99990 ( 99.9993% of 16) Valence 41.83031 ( 99.5960% of 42) Natural Minimal Basis 57.83020 ( 99.7072% of 58) Natural Rydberg Basis 0.16980 ( 0.2928% of 58) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.96)2p( 3.26)3p( 0.01) C 2 [core]2s( 0.84)2p( 2.83)3p( 0.01) O 3 [core]2s( 1.60)2p( 4.96)3p( 0.01)3d( 0.01) C 4 [core]2s( 1.09)2p( 3.09)3d( 0.01) C 5 [core]2s( 0.96)2p( 3.26)3p( 0.01) C 6 [core]2s( 0.96)2p( 3.22)3p( 0.01) C 7 [core]2s( 0.95)2p( 3.24)3p( 0.01) C 8 [core]2s( 0.96)2p( 3.22)3p( 0.01) H 9 1s( 0.78) H 10 1s( 0.79) H 11 1s( 0.79) H 12 1s( 0.79) H 13 1s( 0.78) H 14 1s( 0.81) H 15 1s( 0.83) H 16 1s( 0.83) 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 54.64574 3.35426 8 16 0 5 3 3 2 2 1.67 55.95855 2.04145 8 18 0 3 1 3 3 2 1.66 55.95855 2.04145 8 18 0 3 1 3 4 2 1.65 56.59086 1.40914 8 19 0 2 0 3 5 2 1.40 56.59086 1.40914 8 19 0 2 0 3 6 2 1.65 56.59086 1.40914 8 19 0 2 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 15.99990 ( 99.999% of 16) Valence Lewis 40.59096 ( 96.645% of 42) ================== ============================= Total Lewis 56.59086 ( 97.570% of 58) ----------------------------------------------------- Valence non-Lewis 1.31269 ( 2.263% of 58) Rydberg non-Lewis 0.09645 ( 0.166% of 58) ================== ============================= Total non-Lewis 1.40914 ( 2.430% of 58) ------------------------------------------------------- (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) O 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 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99999) CR ( 1) C 7 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 8. (1.99999) CR ( 1) C 8 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 9. (1.93979) LP ( 1) O 3 s( 42.75%)p 1.34( 57.14%)d 0.00( 0.10%) 0.0000 0.6536 0.0186 -0.0015 0.0000 -0.6320 -0.0085 0.0024 -0.0019 0.4146 0.0041 -0.0041 0.0016 0.0000 0.0000 0.0000 0.0000 0.0274 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0116 0.0011 0.0116 -0.0001 10. (1.93337) LP ( 2) O 3 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 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 0.9992 0.0164 -0.0050 -0.0009 0.0000 0.0000 0.0286 -0.0012 -0.0207 0.0016 0.0000 0.0000 0.0000 0.0000 11. (1.97778) BD ( 1) C 1- C 2 ( 49.99%) 0.7070* C 1 s( 35.30%)p 1.83( 64.56%)d 0.00( 0.13%) 0.0000 0.5941 -0.0048 -0.0027 0.0005 0.0078 0.0023 0.0003 -0.0001 0.4249 -0.0347 0.0008 -0.0001 -0.6809 -0.0052 0.0101 -0.0027 0.0009 0.0004 0.0000 0.0002 -0.0202 0.0065 -0.0134 -0.0044 0.0258 0.0006 ( 50.01%) 0.7072* C 2 s( 37.41%)p 1.67( 62.52%)d 0.00( 0.07%) 0.0000 0.6116 0.0020 0.0010 0.0004 0.0084 -0.0022 0.0009 0.0008 -0.3535 0.0225 -0.0042 0.0013 0.7067 0.0155 0.0019 -0.0024 0.0001 0.0006 0.0010 0.0011 -0.0172 0.0025 -0.0060 -0.0074 0.0168 0.0015 12. (1.97610) BD ( 1) C 1- C 8 ( 50.34%) 0.7095* C 1 s( 36.39%)p 1.74( 63.50%)d 0.00( 0.11%) 0.0000 0.6029 -0.0196 -0.0004 -0.0002 0.0018 -0.0008 -0.0008 0.0002 -0.7952 0.0170 0.0056 -0.0020 0.0298 -0.0376 0.0081 -0.0007 -0.0003 -0.0002 -0.0002 -0.0002 0.0056 0.0020 -0.0312 0.0001 -0.0061 0.0090 ( 49.66%) 0.7047* C 8 s( 35.86%)p 1.79( 64.02%)d 0.00( 0.11%) 0.0000 0.5987 -0.0113 0.0006 -0.0001 0.0012 -0.0005 0.0000 0.0001 0.7984 0.0166 -0.0095 0.0031 0.0297 0.0392 0.0053 -0.0007 0.0002 0.0001 0.0000 -0.0001 -0.0044 -0.0023 -0.0316 -0.0020 -0.0069 0.0088 13. (1.67463) BD ( 2) C 1- C 8 ( 50.89%) 0.7134* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0016 0.0043 -0.0012 0.0001 0.9994 0.0192 0.0181 -0.0014 0.0014 0.0039 0.0006 0.0000 0.0108 -0.0010 -0.0003 0.0002 -0.0129 0.0048 -0.0131 -0.0017 0.0002 0.0000 0.0011 0.0005 -0.0004 0.0000 ( 49.11%) 0.7008* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0004 0.0016 -0.0001 0.0003 0.9995 -0.0195 -0.0150 -0.0007 -0.0013 -0.0011 0.0009 -0.0003 0.0068 -0.0002 0.0002 -0.0001 0.0153 -0.0031 -0.0101 -0.0010 0.0000 -0.0001 0.0004 0.0002 -0.0003 -0.0002 14. (1.97828) BD ( 1) C 1- H 9 ( 60.83%) 0.7799* C 1 s( 28.18%)p 2.55( 71.77%)d 0.00( 0.05%) 0.0000 0.5305 0.0196 0.0033 -0.0001 -0.0078 0.0018 0.0005 0.0001 0.4293 0.0073 -0.0036 -0.0014 0.7302 0.0048 -0.0042 -0.0011 0.0005 0.0006 -0.0002 0.0003 0.0139 -0.0066 -0.0082 -0.0030 0.0117 -0.0024 ( 39.17%) 0.6258* H 9 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0011 -0.0011 0.0009 -0.0135 -0.0206 15. (1.99030) BD ( 1) C 2- O 3 ( 32.61%) 0.5710* C 2 s( 24.92%)p 3.01( 74.94%)d 0.01( 0.14%) 0.0000 0.4990 -0.0108 -0.0055 -0.0015 -0.0139 -0.0251 0.0054 0.0004 0.8645 0.0315 0.0083 0.0077 0.0000 0.0000 0.0000 0.0000 0.0054 0.0108 0.0002 0.0000 0.0000 0.0000 -0.0282 0.0098 -0.0194 0.0048 ( 67.39%) 0.8209* O 3 s( 31.65%)p 2.15( 68.13%)d 0.01( 0.22%) 0.0000 0.5625 -0.0089 0.0039 -0.0001 0.0401 0.0093 0.0023 -0.0008 -0.8242 0.0155 -0.0078 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0199 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0339 -0.0022 -0.0264 0.0001 16. (1.97781) BD ( 1) C 2- C 5 ( 50.01%) 0.7072* C 2 s( 37.40%)p 1.67( 62.53%)d 0.00( 0.07%) 0.0000 0.6116 0.0021 0.0010 0.0004 0.0122 -0.0023 0.0009 0.0008 -0.3534 0.0224 -0.0042 0.0013 -0.7067 -0.0155 -0.0019 0.0024 0.0001 0.0005 -0.0010 -0.0011 0.0172 -0.0025 -0.0060 -0.0074 0.0168 0.0015 ( 49.99%) 0.7070* C 5 s( 35.30%)p 1.83( 64.57%)d 0.00( 0.13%) 0.0000 0.5941 -0.0048 -0.0027 0.0005 0.0147 0.0024 0.0004 -0.0001 0.4249 -0.0347 0.0008 -0.0001 0.6808 0.0052 -0.0101 0.0027 0.0008 0.0004 0.0001 -0.0002 0.0202 -0.0065 -0.0134 -0.0044 0.0258 0.0006 17. (1.65356) BD ( 2) C 2- C 5 ( 49.16%) 0.7011* C 2 s( 0.02%)p99.99( 99.93%)d 1.84( 0.04%) 0.0000 -0.0049 0.0132 0.0056 0.0003 0.9989 -0.0263 -0.0087 0.0029 0.0193 -0.0209 0.0008 -0.0020 0.0027 0.0014 0.0008 0.0003 -0.0163 -0.0072 -0.0094 0.0011 0.0000 0.0000 0.0017 0.0019 -0.0017 -0.0028 ( 50.84%) 0.7130* C 5 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 -0.0061 0.0059 -0.0018 0.0002 0.9993 0.0185 0.0133 0.0001 0.0014 0.0025 0.0017 -0.0005 -0.0169 0.0037 0.0008 -0.0004 -0.0020 -0.0019 0.0226 0.0001 -0.0004 0.0000 0.0019 0.0012 -0.0007 0.0002 18. (1.98106) BD ( 1) O 3- C 4 ( 68.27%) 0.8263* O 3 s( 25.62%)p 2.89( 74.15%)d 0.01( 0.23%) 0.0000 0.5055 -0.0250 -0.0021 0.0001 0.7713 -0.0093 0.0067 -0.0009 0.3810 -0.0351 0.0017 0.0007 0.0000 0.0000 0.0000 0.0000 0.0142 0.0010 0.0000 0.0000 0.0000 0.0000 0.0367 0.0012 -0.0274 0.0013 ( 31.73%) 0.5633* C 4 s( 21.51%)p 3.64( 78.29%)d 0.01( 0.20%) 0.0000 0.4620 -0.0416 0.0015 -0.0008 -0.7757 0.0556 0.0050 0.0013 -0.4219 0.0004 0.0081 0.0019 0.0000 0.0000 0.0000 0.0000 0.0345 -0.0035 0.0000 0.0000 0.0000 0.0000 0.0138 -0.0086 -0.0224 0.0044 19. (1.99212) BD ( 1) C 4- H 14 ( 59.41%) 0.7708* C 4 s( 25.57%)p 2.91( 74.33%)d 0.00( 0.10%) 0.0000 0.5057 -0.0012 0.0012 -0.0007 -0.1600 -0.0020 0.0019 -0.0009 0.8470 0.0126 0.0069 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0103 0.0026 0.0000 0.0000 0.0000 0.0000 -0.0273 -0.0018 -0.0115 0.0028 ( 40.59%) 0.6371* H 14 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0011 0.0001 0.0035 -0.0246 0.0000 20. (1.99589) BD ( 1) C 4- H 15 ( 58.84%) 0.7671* C 4 s( 26.52%)p 2.77( 73.38%)d 0.00( 0.10%) 0.0000 0.5149 0.0114 -0.0008 0.0005 0.4278 -0.0050 0.0004 -0.0004 -0.2262 -0.0135 0.0023 0.0023 0.7066 0.0062 0.0009 -0.0015 -0.0104 -0.0011 0.0239 0.0002 -0.0089 0.0022 0.0034 0.0000 0.0157 -0.0015 ( 41.16%) 0.6415* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0040 0.0002 -0.0131 0.0051 -0.0191 21. (1.99589) BD ( 1) C 4- H 16 ( 58.84%) 0.7671* C 4 s( 26.52%)p 2.77( 73.38%)d 0.00( 0.10%) 0.0000 0.5149 0.0114 -0.0008 0.0005 0.4278 -0.0050 0.0004 -0.0004 -0.2262 -0.0135 0.0023 0.0023 -0.7066 -0.0062 -0.0009 0.0015 -0.0104 -0.0011 -0.0239 -0.0002 0.0089 -0.0022 0.0034 0.0000 0.0157 -0.0015 ( 41.16%) 0.6415* H 16 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0040 0.0002 -0.0131 0.0051 0.0191 22. (1.97610) BD ( 1) C 5- C 6 ( 50.34%) 0.7095* C 5 s( 36.39%)p 1.75( 63.50%)d 0.00( 0.11%) 0.0000 0.6029 -0.0196 -0.0004 -0.0002 0.0043 -0.0008 -0.0008 0.0002 -0.7952 0.0170 0.0056 -0.0020 -0.0299 0.0376 -0.0081 0.0007 -0.0003 -0.0002 0.0003 0.0002 -0.0056 -0.0020 -0.0312 0.0001 -0.0061 0.0090 ( 49.66%) 0.7047* C 6 s( 35.86%)p 1.79( 64.02%)d 0.00( 0.11%) 0.0000 0.5987 -0.0113 0.0006 -0.0001 0.0014 -0.0005 0.0000 0.0001 0.7984 0.0166 -0.0095 0.0031 -0.0297 -0.0392 -0.0053 0.0007 0.0002 0.0001 0.0000 0.0001 0.0044 0.0023 -0.0316 -0.0020 -0.0069 0.0088 23. (1.97827) BD ( 1) C 5- H 13 ( 60.83%) 0.7799* C 5 s( 28.19%)p 2.55( 71.77%)d 0.00( 0.05%) 0.0000 0.5305 0.0196 0.0033 -0.0001 -0.0098 0.0017 0.0005 0.0001 0.4293 0.0073 -0.0036 -0.0014 -0.7302 -0.0048 0.0042 0.0011 0.0005 0.0006 0.0001 -0.0003 -0.0139 0.0066 -0.0082 -0.0030 0.0117 -0.0024 ( 39.17%) 0.6258* H 13 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0011 -0.0011 0.0009 -0.0135 0.0206 24. (1.97920) BD ( 1) C 6- C 7 ( 50.10%) 0.7078* C 6 s( 36.18%)p 1.76( 63.71%)d 0.00( 0.11%) 0.0000 0.6014 -0.0130 -0.0010 0.0003 0.0048 -0.0001 0.0001 0.0000 -0.4258 -0.0418 -0.0016 -0.0003 0.6737 -0.0039 -0.0098 0.0023 0.0000 0.0001 0.0002 0.0000 -0.0164 0.0066 -0.0129 -0.0056 0.0242 0.0018 ( 49.90%) 0.7064* C 7 s( 35.90%)p 1.78( 63.98%)d 0.00( 0.11%) 0.0000 0.5991 -0.0125 -0.0002 0.0000 0.0022 -0.0002 0.0000 0.0000 0.3737 -0.0238 0.0103 0.0017 -0.7059 -0.0357 0.0046 -0.0018 0.0000 0.0000 0.0001 0.0000 -0.0213 0.0043 -0.0168 -0.0078 0.0181 -0.0012 25. (1.66890) BD ( 2) C 6- C 7 ( 49.21%) 0.7015* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0011 -0.0005 -0.0003 0.0000 -0.9995 0.0181 0.0165 0.0012 0.0012 -0.0005 0.0006 0.0000 0.0069 -0.0002 0.0001 0.0000 -0.0012 -0.0024 -0.0172 0.0028 0.0001 0.0000 -0.0002 -0.0001 0.0003 0.0001 ( 50.79%) 0.7126* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0010 -0.0004 -0.0002 0.0000 -0.9995 0.0209 0.0167 0.0007 0.0037 -0.0004 -0.0004 -0.0001 -0.0003 -0.0002 0.0003 -0.0001 -0.0158 0.0009 0.0068 -0.0032 0.0000 0.0000 -0.0002 -0.0001 0.0001 0.0001 26. (1.98099) BD ( 1) C 6- H 12 ( 60.42%) 0.7773* C 6 s( 27.83%)p 2.59( 72.12%)d 0.00( 0.04%) 0.0000 0.5272 0.0208 0.0005 -0.0001 -0.0050 -0.0001 -0.0002 0.0000 -0.4222 0.0056 0.0013 0.0008 -0.7367 0.0109 0.0025 0.0017 0.0001 -0.0001 0.0002 -0.0001 0.0140 -0.0055 -0.0056 -0.0025 0.0131 -0.0022 ( 39.58%) 0.6291* H 12 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0007 -0.0011 0.0002 0.0125 0.0221 27. (1.97920) BD ( 1) C 7- C 8 ( 49.90%) 0.7064* C 7 s( 35.90%)p 1.78( 63.98%)d 0.00( 0.11%) 0.0000 0.5991 -0.0125 -0.0002 0.0000 0.0017 -0.0001 0.0000 0.0000 0.3737 -0.0238 0.0103 0.0017 0.7059 0.0357 -0.0046 0.0018 0.0000 0.0000 -0.0001 0.0000 0.0213 -0.0043 -0.0168 -0.0078 0.0181 -0.0012 ( 50.10%) 0.7078* C 8 s( 36.18%)p 1.76( 63.70%)d 0.00( 0.11%) 0.0000 0.6014 -0.0130 -0.0010 0.0003 0.0043 -0.0001 0.0001 0.0000 -0.4258 -0.0418 -0.0016 -0.0003 -0.6737 0.0039 0.0098 -0.0023 0.0000 0.0001 -0.0002 0.0000 0.0164 -0.0066 -0.0129 -0.0056 0.0242 0.0018 28. (1.98072) BD ( 1) C 7- H 11 ( 60.43%) 0.7774* C 7 s( 28.09%)p 2.56( 71.87%)d 0.00( 0.04%) 0.0000 0.5295 0.0213 0.0004 0.0001 -0.0026 0.0000 -0.0001 0.0000 -0.8477 0.0121 -0.0031 0.0020 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0179 0.0022 -0.0086 0.0059 ( 39.57%) 0.6291* H 11 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0002 -0.0011 0.0001 0.0249 0.0000 29. (1.98099) BD ( 1) C 8- H 10 ( 60.42%) 0.7773* C 8 s( 27.83%)p 2.59( 72.12%)d 0.00( 0.04%) 0.0000 0.5272 0.0208 0.0005 -0.0001 -0.0054 -0.0001 -0.0002 0.0000 -0.4222 0.0056 0.0013 0.0008 0.7367 -0.0109 -0.0025 -0.0017 0.0001 -0.0001 -0.0002 0.0001 -0.0140 0.0055 -0.0056 -0.0025 0.0131 -0.0022 ( 39.58%) 0.6291* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0007 -0.0011 0.0002 0.0125 -0.0221 ---------------- non-Lewis ---------------------------------------------------- 30. (0.02937) BD*( 1) C 1- C 2 ( 50.01%) 0.7072* C 1 s( 35.30%)p 1.83( 64.56%)d 0.00( 0.13%) 0.0000 -0.5941 0.0048 0.0027 -0.0005 -0.0078 -0.0023 -0.0003 0.0001 -0.4249 0.0347 -0.0008 0.0001 0.6809 0.0052 -0.0101 0.0027 -0.0009 -0.0004 0.0000 -0.0002 0.0202 -0.0065 0.0134 0.0044 -0.0258 -0.0006 ( 49.99%) -0.7070* C 2 s( 37.41%)p 1.67( 62.52%)d 0.00( 0.07%) 0.0000 -0.6116 -0.0020 -0.0010 -0.0004 -0.0084 0.0022 -0.0009 -0.0008 0.3535 -0.0225 0.0042 -0.0013 -0.7067 -0.0155 -0.0019 0.0024 -0.0001 -0.0006 -0.0010 -0.0011 0.0172 -0.0025 0.0060 0.0074 -0.0168 -0.0015 31. (0.01412) BD*( 1) C 1- C 8 ( 49.66%) 0.7047* C 1 s( 36.39%)p 1.74( 63.50%)d 0.00( 0.11%) 0.0000 0.6029 -0.0196 -0.0004 -0.0002 0.0018 -0.0008 -0.0008 0.0002 -0.7952 0.0170 0.0056 -0.0020 0.0298 -0.0376 0.0081 -0.0007 -0.0003 -0.0002 -0.0002 -0.0002 0.0056 0.0020 -0.0312 0.0001 -0.0061 0.0090 ( 50.34%) -0.7095* C 8 s( 35.86%)p 1.79( 64.02%)d 0.00( 0.11%) 0.0000 0.5987 -0.0113 0.0006 -0.0001 0.0012 -0.0005 0.0000 0.0001 0.7984 0.0166 -0.0095 0.0031 0.0297 0.0392 0.0053 -0.0007 0.0002 0.0001 0.0000 -0.0001 -0.0044 -0.0023 -0.0316 -0.0020 -0.0069 0.0088 32. (0.33794) BD*( 2) C 1- C 8 ( 49.11%) 0.7008* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0016 0.0043 -0.0012 0.0001 0.9994 0.0192 0.0181 -0.0014 0.0014 0.0039 0.0006 0.0000 0.0108 -0.0010 -0.0003 0.0002 -0.0129 0.0048 -0.0131 -0.0017 0.0002 0.0000 0.0011 0.0005 -0.0004 0.0000 ( 50.89%) -0.7134* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0004 0.0016 -0.0001 0.0003 0.9995 -0.0195 -0.0150 -0.0007 -0.0013 -0.0011 0.0009 -0.0003 0.0068 -0.0002 0.0002 -0.0001 0.0153 -0.0031 -0.0101 -0.0010 0.0000 -0.0001 0.0004 0.0002 -0.0003 -0.0002 33. (0.01342) BD*( 1) C 1- H 9 ( 39.17%) 0.6258* C 1 s( 28.18%)p 2.55( 71.77%)d 0.00( 0.05%) 0.0000 -0.5305 -0.0196 -0.0033 0.0001 0.0078 -0.0018 -0.0005 -0.0001 -0.4293 -0.0073 0.0036 0.0014 -0.7302 -0.0048 0.0042 0.0011 -0.0005 -0.0006 0.0002 -0.0003 -0.0139 0.0066 0.0082 0.0030 -0.0117 0.0024 ( 60.83%) -0.7799* H 9 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0011 0.0011 -0.0009 0.0135 0.0206 34. (0.02998) BD*( 1) C 2- O 3 ( 67.39%) 0.8209* C 2 s( 24.92%)p 3.01( 74.94%)d 0.01( 0.14%) 0.0000 0.4990 -0.0108 -0.0055 -0.0015 -0.0139 -0.0251 0.0054 0.0004 0.8645 0.0315 0.0083 0.0077 0.0000 0.0000 0.0000 0.0000 0.0054 0.0108 0.0002 0.0000 0.0000 0.0000 -0.0282 0.0098 -0.0194 0.0048 ( 32.61%) -0.5710* O 3 s( 31.65%)p 2.15( 68.13%)d 0.01( 0.22%) 0.0000 0.5625 -0.0089 0.0039 -0.0001 0.0401 0.0093 0.0023 -0.0008 -0.8242 0.0155 -0.0078 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0199 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0339 -0.0022 -0.0264 0.0001 35. (0.02943) BD*( 1) C 2- C 5 ( 49.99%) 0.7070* C 2 s( 37.40%)p 1.67( 62.53%)d 0.00( 0.07%) 0.0000 0.6116 0.0021 0.0010 0.0004 0.0122 -0.0023 0.0009 0.0008 -0.3534 0.0224 -0.0042 0.0013 -0.7067 -0.0155 -0.0019 0.0024 0.0001 0.0005 -0.0010 -0.0011 0.0172 -0.0025 -0.0060 -0.0074 0.0168 0.0015 ( 50.01%) -0.7072* C 5 s( 35.30%)p 1.83( 64.57%)d 0.00( 0.13%) 0.0000 0.5941 -0.0048 -0.0027 0.0005 0.0147 0.0024 0.0004 -0.0001 0.4249 -0.0347 0.0008 -0.0001 0.6808 0.0052 -0.0101 0.0027 0.0008 0.0004 0.0001 -0.0002 0.0202 -0.0065 -0.0134 -0.0044 0.0258 0.0006 36. (0.36086) BD*( 2) C 2- C 5 ( 50.84%) 0.7130* C 2 s( 0.02%)p99.99( 99.93%)d 1.84( 0.04%) 0.0000 -0.0049 0.0132 0.0056 0.0003 0.9989 -0.0263 -0.0087 0.0029 0.0193 -0.0209 0.0008 -0.0020 0.0027 0.0014 0.0008 0.0003 -0.0163 -0.0072 -0.0094 0.0011 0.0000 0.0000 0.0017 0.0019 -0.0017 -0.0028 ( 49.16%) -0.7011* C 5 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 -0.0061 0.0059 -0.0018 0.0002 0.9993 0.0185 0.0133 0.0001 0.0014 0.0025 0.0017 -0.0005 -0.0169 0.0037 0.0008 -0.0004 -0.0020 -0.0019 0.0226 0.0001 -0.0004 0.0000 0.0019 0.0012 -0.0007 0.0002 37. (0.00827) BD*( 1) O 3- C 4 ( 31.73%) 0.5633* O 3 s( 25.62%)p 2.89( 74.15%)d 0.01( 0.23%) 0.0000 -0.5055 0.0250 0.0021 -0.0001 -0.7713 0.0093 -0.0067 0.0009 -0.3810 0.0351 -0.0017 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0142 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0367 -0.0012 0.0274 -0.0013 ( 68.27%) -0.8263* C 4 s( 21.51%)p 3.64( 78.29%)d 0.01( 0.20%) 0.0000 -0.4620 0.0416 -0.0015 0.0008 0.7757 -0.0556 -0.0050 -0.0013 0.4219 -0.0004 -0.0081 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.0345 0.0035 0.0000 0.0000 0.0000 0.0000 -0.0138 0.0086 0.0224 -0.0044 38. (0.00962) BD*( 1) C 4- H 14 ( 40.59%) 0.6371* C 4 s( 25.57%)p 2.91( 74.33%)d 0.00( 0.10%) 0.0000 -0.5057 0.0012 -0.0012 0.0007 0.1600 0.0020 -0.0019 0.0009 -0.8470 -0.0126 -0.0069 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0103 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0273 0.0018 0.0115 -0.0028 ( 59.41%) -0.7708* H 14 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0011 -0.0001 -0.0035 0.0246 0.0000 39. (0.01953) BD*( 1) C 4- H 15 ( 41.16%) 0.6415* C 4 s( 26.52%)p 2.77( 73.38%)d 0.00( 0.10%) 0.0000 -0.5149 -0.0114 0.0008 -0.0005 -0.4278 0.0050 -0.0004 0.0004 0.2262 0.0135 -0.0023 -0.0023 -0.7066 -0.0062 -0.0009 0.0015 0.0104 0.0011 -0.0239 -0.0002 0.0089 -0.0022 -0.0034 0.0000 -0.0157 0.0015 ( 58.84%) -0.7671* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0040 -0.0002 0.0131 -0.0051 0.0191 40. (0.01953) BD*( 1) C 4- H 16 ( 41.16%) 0.6415* C 4 s( 26.52%)p 2.77( 73.38%)d 0.00( 0.10%) 0.0000 -0.5149 -0.0114 0.0008 -0.0005 -0.4278 0.0050 -0.0004 0.0004 0.2262 0.0135 -0.0023 -0.0023 0.7066 0.0062 0.0009 -0.0015 0.0104 0.0011 0.0239 0.0002 -0.0089 0.0022 -0.0034 0.0000 -0.0157 0.0015 ( 58.84%) -0.7671* H 16 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0040 -0.0002 0.0131 -0.0051 -0.0191 41. (0.01412) BD*( 1) C 5- C 6 ( 49.66%) 0.7047* C 5 s( 36.39%)p 1.75( 63.50%)d 0.00( 0.11%) 0.0000 0.6029 -0.0196 -0.0004 -0.0002 0.0043 -0.0008 -0.0008 0.0002 -0.7952 0.0170 0.0056 -0.0020 -0.0299 0.0376 -0.0081 0.0007 -0.0003 -0.0002 0.0003 0.0002 -0.0056 -0.0020 -0.0312 0.0001 -0.0061 0.0090 ( 50.34%) -0.7095* C 6 s( 35.86%)p 1.79( 64.02%)d 0.00( 0.11%) 0.0000 0.5987 -0.0113 0.0006 -0.0001 0.0014 -0.0005 0.0000 0.0001 0.7984 0.0166 -0.0095 0.0031 -0.0297 -0.0392 -0.0053 0.0007 0.0002 0.0001 0.0000 0.0001 0.0044 0.0023 -0.0316 -0.0020 -0.0069 0.0088 42. (0.01342) BD*( 1) C 5- H 13 ( 39.17%) 0.6258* C 5 s( 28.19%)p 2.55( 71.77%)d 0.00( 0.05%) 0.0000 -0.5305 -0.0196 -0.0033 0.0001 0.0098 -0.0017 -0.0005 -0.0001 -0.4293 -0.0073 0.0036 0.0014 0.7302 0.0048 -0.0042 -0.0011 -0.0005 -0.0006 -0.0001 0.0003 0.0139 -0.0066 0.0082 0.0030 -0.0117 0.0024 ( 60.83%) -0.7799* H 13 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0011 0.0011 -0.0009 0.0135 -0.0206 43. (0.01516) BD*( 1) C 6- C 7 ( 49.90%) 0.7064* C 6 s( 36.18%)p 1.76( 63.71%)d 0.00( 0.11%) 0.0000 0.6014 -0.0130 -0.0010 0.0003 0.0048 -0.0001 0.0001 0.0000 -0.4258 -0.0418 -0.0016 -0.0003 0.6737 -0.0039 -0.0098 0.0023 0.0000 0.0001 0.0002 0.0000 -0.0164 0.0066 -0.0129 -0.0056 0.0242 0.0018 ( 50.10%) -0.7078* C 7 s( 35.90%)p 1.78( 63.98%)d 0.00( 0.11%) 0.0000 0.5991 -0.0125 -0.0002 0.0000 0.0022 -0.0002 0.0000 0.0000 0.3737 -0.0238 0.0103 0.0017 -0.7059 -0.0357 0.0046 -0.0018 0.0000 0.0000 0.0001 0.0000 -0.0213 0.0043 -0.0168 -0.0078 0.0181 -0.0012 44. (0.34072) BD*( 2) C 6- C 7 ( 50.79%) 0.7126* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0011 -0.0005 -0.0003 0.0000 -0.9995 0.0181 0.0165 0.0012 0.0012 -0.0005 0.0006 0.0000 0.0069 -0.0002 0.0001 0.0000 -0.0012 -0.0024 -0.0172 0.0028 0.0001 0.0000 -0.0002 -0.0001 0.0003 0.0001 ( 49.21%) -0.7015* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0010 -0.0004 -0.0002 0.0000 -0.9995 0.0209 0.0167 0.0007 0.0037 -0.0004 -0.0004 -0.0001 -0.0003 -0.0002 0.0003 -0.0001 -0.0158 0.0009 0.0068 -0.0032 0.0000 0.0000 -0.0002 -0.0001 0.0001 0.0001 45. (0.01403) BD*( 1) C 6- H 12 ( 39.58%) 0.6291* C 6 s( 27.83%)p 2.59( 72.12%)d 0.00( 0.04%) 0.0000 -0.5272 -0.0208 -0.0005 0.0001 0.0050 0.0001 0.0002 0.0000 0.4222 -0.0056 -0.0013 -0.0008 0.7367 -0.0109 -0.0025 -0.0017 -0.0001 0.0001 -0.0002 0.0001 -0.0140 0.0055 0.0056 0.0025 -0.0131 0.0022 ( 60.42%) -0.7773* H 12 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0007 0.0011 -0.0002 -0.0125 -0.0221 46. (0.01516) BD*( 1) C 7- C 8 ( 50.10%) 0.7078* C 7 s( 35.90%)p 1.78( 63.98%)d 0.00( 0.11%) 0.0000 -0.5991 0.0125 0.0002 0.0000 -0.0017 0.0001 0.0000 0.0000 -0.3737 0.0238 -0.0103 -0.0017 -0.7059 -0.0357 0.0046 -0.0018 0.0000 0.0000 0.0001 0.0000 -0.0213 0.0043 0.0168 0.0078 -0.0181 0.0012 ( 49.90%) -0.7064* C 8 s( 36.18%)p 1.76( 63.70%)d 0.00( 0.11%) 0.0000 -0.6014 0.0130 0.0010 -0.0003 -0.0043 0.0001 -0.0001 0.0000 0.4258 0.0418 0.0016 0.0003 0.6737 -0.0039 -0.0098 0.0023 0.0000 -0.0001 0.0002 0.0000 -0.0164 0.0066 0.0129 0.0056 -0.0242 -0.0018 47. (0.01396) BD*( 1) C 7- H 11 ( 39.57%) 0.6291* C 7 s( 28.09%)p 2.56( 71.87%)d 0.00( 0.04%) 0.0000 -0.5295 -0.0213 -0.0004 -0.0001 0.0026 0.0000 0.0001 0.0000 0.8477 -0.0121 0.0031 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0179 -0.0022 0.0086 -0.0059 ( 60.43%) -0.7774* H 11 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0002 0.0011 -0.0001 -0.0249 0.0000 48. (0.01403) BD*( 1) C 8- H 10 ( 39.58%) 0.6291* C 8 s( 27.83%)p 2.59( 72.12%)d 0.00( 0.04%) 0.0000 -0.5272 -0.0208 -0.0005 0.0001 0.0054 0.0001 0.0002 0.0000 0.4222 -0.0056 -0.0013 -0.0008 -0.7367 0.0109 0.0025 0.0017 -0.0001 0.0001 0.0002 -0.0001 0.0140 -0.0055 0.0056 0.0025 -0.0131 0.0022 ( 60.42%) -0.7773* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0007 0.0011 -0.0002 -0.0125 0.0221 49. (0.00534) RY ( 1) C 1 s( 0.07%)p99.99( 92.61%)d97.80( 7.32%) 0.0000 0.0190 -0.0188 0.0026 -0.0050 -0.0016 0.0083 -0.0096 0.0025 -0.0055 0.6220 0.0252 -0.0094 -0.0244 0.7290 -0.0641 0.0470 -0.0221 -0.0046 -0.0070 -0.0088 -0.0221 -0.2202 -0.0936 -0.0975 -0.0087 -0.0720 50. (0.00230) RY ( 2) C 1 s( 0.45%)p99.99( 96.72%)d 6.35( 2.83%) 0.0000 0.0077 0.0296 0.0560 -0.0197 0.0022 0.0348 0.0777 -0.0207 -0.0382 -0.7460 0.1397 0.0810 0.0180 0.6077 -0.0765 -0.0018 0.0301 0.0454 0.0565 0.0196 -0.0182 -0.0930 -0.0229 0.0064 0.0717 0.0842 51. (0.00115) RY ( 3) C 1 s( 7.06%)p11.58( 81.79%)d 1.58( 11.15%) 0.0000 -0.0015 0.2627 -0.0397 -0.0055 -0.0179 0.8442 0.3092 0.0049 -0.0064 0.0685 0.0149 0.0155 -0.0049 -0.0629 -0.0050 0.0082 0.1932 0.0804 0.2393 0.0662 -0.0414 -0.0237 0.0177 -0.0381 0.0341 -0.0292 52. (0.00075) RY ( 4) C 1 s( 58.44%)p 0.14( 8.12%)d 0.57( 33.44%) 0.0000 0.0038 0.7539 -0.1266 0.0065 0.0001 -0.1669 -0.1002 0.0137 -0.0153 -0.0359 0.0991 0.0866 -0.0064 -0.0801 -0.1245 0.0488 0.0894 -0.1415 -0.2659 -0.0291 -0.3667 -0.2432 -0.0455 -0.0589 -0.1312 -0.1355 53. (0.00048) RY ( 5) C 1 s( 2.69%)p 4.30( 11.56%)d31.90( 85.75%) 0.0000 0.0010 0.1629 -0.0161 -0.0097 -0.0046 -0.1716 0.2149 -0.0937 -0.0032 -0.0068 -0.1617 0.0323 0.0009 -0.0400 0.0292 0.0372 -0.6326 0.3518 0.5125 -0.0737 -0.2122 -0.0819 -0.0344 -0.0292 -0.0715 -0.0815 54. (0.00024) RY ( 6) C 1 s( 14.70%)p 0.99( 14.55%)d 4.81( 70.75%) 0.0000 -0.0020 0.3533 -0.1378 -0.0566 -0.0058 -0.1266 0.1948 -0.0642 -0.0228 0.0558 -0.1554 -0.1477 -0.0070 0.0716 0.1437 0.1091 -0.0959 -0.0198 -0.1319 -0.0650 0.3034 0.1426 0.2608 -0.0750 0.6750 0.1862 55. (0.00020) RY ( 7) C 1 s( 1.39%)p39.16( 54.62%)d31.53( 43.98%) 0.0000 -0.0078 0.0956 -0.0660 0.0196 -0.0088 0.1031 -0.0297 -0.0005 0.0067 0.0649 0.5520 0.3442 -0.0048 -0.0205 -0.1184 -0.3046 -0.3402 0.0219 -0.1317 -0.2068 0.2680 0.3309 -0.2161 -0.1835 0.0281 -0.0326 56. (0.00015) RY ( 8) C 1 s( 4.18%)p10.90( 45.56%)d12.03( 50.26%) 0.0000 0.0053 0.0085 0.1878 0.0800 -0.0036 0.0176 0.0302 -0.0024 0.0090 0.0729 0.4699 -0.3085 -0.0116 -0.1414 -0.3159 0.1143 -0.1464 0.0361 0.0309 -0.0599 0.1361 -0.4205 0.1957 0.3026 -0.0071 0.3874 57. (0.00006) RY ( 9) C 1 s( 4.80%)p 5.72( 27.49%)d14.09( 67.70%) 58. (0.00004) RY (10) C 1 s( 26.40%)p 1.42( 37.47%)d 1.37( 36.13%) 59. (0.00003) RY (11) C 1 s( 18.61%)p 0.85( 15.83%)d 3.52( 65.57%) 60. (0.00002) RY (12) C 1 s( 27.35%)p 1.67( 45.79%)d 0.98( 26.86%) 61. (0.00001) RY (13) C 1 s( 3.66%)p14.09( 51.55%)d12.24( 44.79%) 62. (0.00001) RY (14) C 1 s( 2.21%)p17.81( 39.42%)d26.37( 58.37%) 63. (0.00000) RY (15) C 1 s( 22.01%)p 0.64( 14.13%)d 2.90( 63.86%) 64. (0.00000) RY (16) C 1 s( 1.94%)p23.64( 45.85%)d26.92( 52.21%) 65. (0.00000) RY (17) C 1 s( 19.16%)p 1.95( 37.31%)d 2.27( 43.53%) 66. (0.00000) RY (18) C 1 s( 25.17%)p 1.39( 34.91%)d 1.59( 39.92%) 67. (0.00000) RY (19) C 1 s( 0.12%)p99.99( 15.77%)d99.99( 84.11%) 68. (0.00000) RY (20) C 1 s( 29.90%)p 0.86( 25.83%)d 1.48( 44.27%) 69. (0.00000) RY (21) C 1 s( 11.76%)p 4.43( 52.07%)d 3.08( 36.17%) 70. (0.00000) RY (22) C 1 s( 18.04%)p 2.84( 51.25%)d 1.70( 30.71%) 71. (0.00606) RY ( 1) C 2 s( 0.91%)p99.96( 90.56%)d 9.42( 8.54%) 0.0000 -0.0392 0.0387 0.0739 0.0235 0.0211 -0.0234 0.0322 -0.0049 -0.0065 0.9460 0.0921 -0.0023 0.0000 -0.0017 -0.0006 0.0000 0.1740 0.0454 0.0075 -0.0009 0.0002 0.0000 0.1363 -0.0124 0.0825 -0.1656 72. (0.00293) RY ( 2) C 2 s( 0.00%)p 1.00( 94.87%)d 0.05( 5.13%) 0.0000 0.0000 0.0045 -0.0009 0.0000 -0.0013 -0.0003 0.0008 0.0000 0.0001 0.0018 -0.0015 0.0005 -0.0264 0.9364 -0.1515 -0.2198 -0.0032 -0.0005 -0.0131 -0.0036 -0.2257 0.0095 0.0017 0.0000 0.0008 -0.0016 73. (0.00224) RY ( 3) C 2 s( 10.79%)p 7.33( 79.13%)d 0.93( 10.08%) 0.0000 -0.0127 0.3252 -0.0420 0.0164 -0.0278 -0.8681 0.1177 0.0900 -0.0134 -0.0125 -0.1005 -0.0668 0.0001 -0.0023 0.0014 0.0010 -0.1954 0.2405 -0.0087 0.0010 0.0007 0.0000 0.0185 -0.0520 0.0134 -0.0382 74. (0.00201) RY ( 4) C 2 s( 44.40%)p 0.44( 19.70%)d 0.81( 35.90%) 0.0000 0.0129 0.6475 -0.1562 -0.0147 -0.0088 0.3147 -0.0597 -0.0196 0.0266 0.0211 -0.2643 0.1514 0.0002 -0.0049 0.0045 0.0027 -0.4220 -0.1907 -0.0298 0.0033 0.0015 -0.0001 0.2754 0.0564 0.1163 -0.2260 75. (0.00132) RY ( 5) C 2 s( 0.00%)p 1.00( 17.19%)d 4.82( 82.81%) 0.0000 0.0000 0.0015 -0.0003 0.0000 0.0002 0.0001 -0.0005 0.0001 0.0000 -0.0003 -0.0006 0.0003 0.0187 0.2144 -0.2975 0.1926 -0.0006 -0.0002 0.0551 0.1116 0.8875 -0.1579 0.0006 0.0002 0.0002 -0.0004 76. (0.00066) RY ( 6) C 2 s( 59.16%)p 0.31( 18.38%)d 0.38( 22.46%) 0.0000 0.0057 0.3198 0.6987 -0.0319 -0.0114 -0.0364 0.0306 0.0585 0.0052 -0.0781 0.4117 0.0489 0.0000 -0.0005 -0.0018 -0.0009 0.0253 -0.1814 0.0166 -0.0018 -0.0011 0.0006 0.0660 0.3036 0.1624 0.2606 77. (0.00057) RY ( 7) C 2 s( 0.16%)p12.50( 1.97%)d99.99( 97.88%) 0.0000 0.0008 0.0308 -0.0250 -0.0015 0.0087 -0.0060 -0.0565 0.0034 0.0007 -0.0132 -0.0271 0.0142 -0.0019 -0.0310 -0.1072 -0.0527 0.0269 0.0094 0.9808 -0.1024 -0.0583 0.0383 0.0208 0.0123 0.0016 -0.0107 78. (0.00033) RY ( 8) C 2 s( 21.25%)p 0.49( 10.36%)d 3.22( 68.40%) 0.0000 0.0034 -0.2202 0.4048 -0.0086 -0.0060 -0.0241 0.2799 0.0850 0.0031 -0.0638 0.0757 0.0866 -0.0001 -0.0017 -0.0047 -0.0024 -0.2850 -0.2333 0.0421 -0.0037 -0.0017 0.0043 -0.0891 -0.3971 -0.1180 -0.6058 79. (0.00027) RY ( 9) C 2 s( 1.85%)p28.02( 51.78%)d25.10( 46.37%) 0.0000 0.0123 0.0623 0.1200 -0.0079 -0.0087 -0.1485 -0.6223 0.1135 -0.0002 -0.1613 -0.0600 0.2566 0.0001 0.0027 0.0060 0.0061 0.4655 0.0135 -0.0635 0.0046 0.0002 -0.0147 0.1951 0.0518 -0.1459 -0.4248 80. (0.00023) RY (10) C 2 s( 0.00%)p 1.00( 15.09%)d 5.63( 84.91%) 0.0000 0.0002 0.0009 0.0004 0.0001 -0.0003 -0.0019 -0.0084 0.0012 -0.0001 -0.0018 -0.0002 0.0033 0.0019 0.0027 0.1639 -0.3520 0.0070 0.0009 -0.0135 0.0566 0.2802 0.8759 0.0029 0.0024 -0.0025 -0.0040 81. (0.00015) RY (11) C 2 s( 7.45%)p 3.14( 23.37%)d 9.29( 69.18%) 0.0000 -0.0121 0.0047 0.2269 -0.1512 -0.0003 0.0068 -0.2617 0.0486 0.0275 0.0085 -0.3730 -0.1512 0.0000 0.0004 0.0017 -0.0007 0.0851 -0.0472 -0.0091 0.0005 0.0011 0.0005 -0.1869 -0.4597 0.6431 0.1496 82. (0.00004) RY (12) C 2 s( 0.00%)p 1.00( 56.37%)d 0.77( 43.63%) 83. (0.00004) RY (13) C 2 s( 17.95%)p 1.15( 20.64%)d 3.42( 61.42%) 84. (0.00002) RY (14) C 2 s( 7.02%)p 8.35( 58.62%)d 4.89( 34.36%) 85. (0.00001) RY (15) C 2 s( 2.98%)p11.29( 33.60%)d21.30( 63.42%) 86. (0.00001) RY (16) C 2 s( 0.00%)p 1.00( 97.38%)d 0.03( 2.62%) 87. (0.00000) RY (17) C 2 s( 10.77%)p 1.04( 11.18%)d 7.24( 78.05%) 88. (0.00000) RY (18) C 2 s( 0.00%)p 1.00( 17.63%)d 4.67( 82.37%) 89. (0.00000) RY (19) C 2 s( 63.51%)p 0.24( 15.49%)d 0.33( 21.00%) 90. (0.00000) RY (20) C 2 s( 31.37%)p 1.30( 40.83%)d 0.89( 27.80%) 91. (0.00000) RY (21) C 2 s( 19.54%)p 1.81( 35.34%)d 2.31( 45.12%) 92. (0.00000) RY (22) C 2 s( 1.15%)p78.99( 90.60%)d 7.20( 8.25%) 93. (0.00660) RY ( 1) O 3 s( 0.00%)p 1.00( 99.47%)d 0.01( 0.53%) 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 -0.0140 0.9950 0.0660 -0.0013 0.0000 0.0000 -0.0373 -0.0341 0.0479 0.0221 0.0000 0.0000 0.0000 0.0000 94. (0.00329) RY ( 2) O 3 s( 23.20%)p 3.10( 71.80%)d 0.22( 5.00%) 0.0000 0.0084 0.4806 0.0304 0.0004 0.0291 -0.6372 -0.0971 -0.0079 0.0028 0.5398 0.1012 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.1642 -0.1022 0.0000 0.0000 0.0000 0.0000 0.0610 0.0554 0.0752 0.0116 95. (0.00065) RY ( 3) O 3 s( 5.28%)p14.86( 78.45%)d 3.08( 16.27%) 0.0000 0.0165 0.2135 0.0831 0.0075 -0.0025 0.3332 -0.3619 -0.0254 -0.0161 -0.0928 0.7280 0.0541 0.0000 0.0000 0.0000 0.0000 -0.0418 -0.0413 0.0000 0.0000 0.0000 0.0000 0.3413 0.0235 0.2047 -0.0169 96. (0.00043) RY ( 4) O 3 s( 1.16%)p78.51( 90.94%)d 6.82( 7.90%) 0.0000 0.0081 -0.0026 0.1071 0.0054 0.0212 0.5157 -0.4778 0.0130 0.0370 0.5314 -0.3617 0.0059 0.0000 0.0000 0.0000 0.0000 -0.2297 -0.0534 0.0000 0.0000 0.0000 0.0000 -0.1267 -0.0748 -0.0313 0.0277 97. (0.00024) RY ( 5) O 3 s( 14.23%)p 3.41( 48.56%)d 2.62( 37.21%) 0.0000 0.0027 0.3620 -0.1058 -0.0020 0.0026 -0.1173 -0.3253 -0.0034 0.0102 -0.5823 -0.1636 0.0081 0.0000 0.0000 0.0000 0.0000 -0.4726 -0.0776 0.0000 0.0000 0.0000 0.0000 -0.2887 -0.2428 -0.0075 -0.0194 98. (0.00009) RY ( 6) O 3 s( 0.00%)p 1.00( 0.73%)d99.99( 99.27%) 99. (0.00007) RY ( 7) O 3 s( 38.97%)p 0.17( 6.51%)d 1.40( 54.52%) 100. (0.00006) RY ( 8) O 3 s( 0.00%)p 1.00( 3.97%)d24.19( 96.03%) 101. (0.00004) RY ( 9) O 3 s( 0.00%)p 1.00( 31.76%)d 2.15( 68.24%) 102. (0.00002) RY (10) O 3 s( 40.61%)p 0.47( 18.99%)d 0.99( 40.40%) 103. (0.00001) RY (11) O 3 s( 0.00%)p 1.00( 63.77%)d 0.57( 36.23%) 104. (0.00001) RY (12) O 3 s( 18.58%)p 1.82( 33.85%)d 2.56( 47.57%) 105. (0.00000) RY (13) O 3 s( 35.03%)p 0.17( 5.85%)d 1.69( 59.12%) 106. (0.00000) RY (14) O 3 s( 0.00%)p 1.00( 96.21%)d 0.04( 3.79%) 107. (0.00000) RY (15) O 3 s( 1.06%)p69.32( 73.46%)d24.04( 25.48%) 108. (0.00000) RY (16) O 3 s( 56.61%)p 0.10( 5.91%)d 0.66( 37.48%) 109. (0.00000) RY (17) O 3 s( 2.30%)p27.68( 63.79%)d14.71( 33.91%) 110. (0.00000) RY (18) O 3 s( 0.00%)p 1.00( 4.23%)d22.67( 95.77%) 111. (0.00000) RY (19) O 3 s( 10.63%)p 2.68( 28.53%)d 5.72( 60.84%) 112. (0.00000) RY (20) O 3 s( 6.93%)p 0.65( 4.52%)d12.77( 88.54%) 113. (0.00000) RY (21) O 3 s( 8.55%)p 6.00( 51.30%)d 4.70( 40.15%) 114. (0.00000) RY (22) O 3 s( 36.85%)p 0.49( 18.08%)d 1.22( 45.07%) 115. (0.00222) RY ( 1) C 4 s( 24.42%)p 2.12( 51.82%)d 0.97( 23.76%) 0.0000 0.0167 0.4920 0.0311 -0.0305 -0.0637 -0.6158 0.2041 0.1035 -0.0083 -0.2507 -0.1323 -0.0465 0.0000 0.0000 0.0000 0.0000 -0.2837 -0.0862 0.0000 0.0000 0.0000 0.0000 0.3788 0.0592 0.0442 -0.0276 116. (0.00166) RY ( 2) C 4 s( 0.00%)p 1.00( 13.55%)d 6.38( 86.45%) 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 -0.0202 0.0028 0.3667 -0.0234 0.0000 0.0000 0.7487 -0.0180 0.5074 0.2149 0.0000 0.0000 0.0000 0.0000 117. (0.00095) RY ( 3) C 4 s( 0.74%)p99.69( 74.18%)d33.70( 25.08%) 0.0000 -0.0128 0.0325 0.0654 0.0441 0.0093 0.5949 -0.0754 0.0528 0.0353 -0.6003 -0.1291 0.0324 0.0000 0.0000 0.0000 0.0000 -0.1228 0.1078 0.0000 0.0000 0.0000 0.0000 0.4329 -0.0201 0.1806 0.0603 118. (0.00031) RY ( 4) C 4 s( 0.00%)p 1.00( 91.35%)d 0.09( 8.65%) 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 -0.0013 0.9556 0.0047 -0.0145 0.0000 0.0000 -0.1551 -0.1499 0.1688 0.1074 0.0000 0.0000 0.0000 0.0000 119. (0.00012) RY ( 5) C 4 s( 37.73%)p 0.54( 20.45%)d 1.11( 41.82%) 0.0000 -0.0048 0.4067 0.4567 -0.0576 0.0133 0.1387 0.3562 0.1374 -0.0022 -0.1759 0.0903 -0.0162 0.0000 0.0000 0.0000 0.0000 0.3772 0.1974 0.0000 0.0000 0.0000 0.0000 -0.2630 -0.2414 -0.3191 -0.0879 120. (0.00009) RY ( 6) C 4 s( 35.34%)p 0.80( 28.43%)d 1.03( 36.24%) 121. (0.00002) RY ( 7) C 4 s( 0.00%)p 1.00( 20.16%)d 3.96( 79.84%) 122. (0.00002) RY ( 8) C 4 s( 29.14%)p 1.81( 52.85%)d 0.62( 18.02%) 123. (0.00001) RY ( 9) C 4 s( 30.93%)p 1.20( 37.23%)d 1.03( 31.84%) 124. (0.00000) RY (10) C 4 s( 24.30%)p 2.18( 52.96%)d 0.94( 22.75%) 125. (0.00000) RY (11) C 4 s( 13.56%)p 4.25( 57.71%)d 2.12( 28.72%) 126. (0.00000) RY (12) C 4 s( 35.59%)p 0.72( 25.57%)d 1.09( 38.84%) 127. (0.00000) RY (13) C 4 s( 23.19%)p 0.96( 22.37%)d 2.35( 54.43%) 128. (0.00000) RY (14) C 4 s( 0.00%)p 1.00( 41.57%)d 1.41( 58.43%) 129. (0.00000) RY (15) C 4 s( 0.00%)p 1.00( 47.88%)d 1.09( 52.12%) 130. (0.00000) RY (16) C 4 s( 3.97%)p12.59( 49.91%)d11.63( 46.13%) 131. (0.00000) RY (17) C 4 s( 11.21%)p 4.71( 52.74%)d 3.22( 36.05%) 132. (0.00000) RY (18) C 4 s( 0.00%)p 1.00( 39.96%)d 1.50( 60.04%) 133. (0.00000) RY (19) C 4 s( 18.68%)p 2.43( 45.32%)d 1.93( 36.00%) 134. (0.00000) RY (20) C 4 s( 0.00%)p 1.00( 45.66%)d 1.19( 54.34%) 135. (0.00000) RY (21) C 4 s( 3.06%)p 7.21( 22.05%)d24.48( 74.89%) 136. (0.00000) RY (22) C 4 s( 8.02%)p 0.86( 6.91%)d10.61( 85.07%) 137. (0.00535) RY ( 1) C 5 s( 0.07%)p99.99( 92.61%)d99.63( 7.31%) 0.0000 0.0190 -0.0185 0.0026 -0.0051 0.0017 0.0120 -0.0072 0.0022 -0.0055 0.6229 0.0250 -0.0092 0.0244 -0.7283 0.0639 -0.0468 -0.0241 -0.0027 0.0036 0.0088 0.0221 0.2200 -0.0936 -0.0976 -0.0086 -0.0720 138. (0.00230) RY ( 2) C 5 s( 0.45%)p99.99( 96.73%)d 6.21( 2.82%) 0.0000 0.0077 0.0317 0.0556 -0.0196 0.0033 0.0379 0.0764 -0.0198 -0.0383 -0.7455 0.1409 0.0809 -0.0179 -0.6080 0.0771 0.0016 0.0366 0.0421 -0.0523 -0.0206 0.0184 0.0937 -0.0228 0.0064 0.0718 0.0841 139. (0.00118) RY ( 3) C 5 s( 4.91%)p16.65( 81.79%)d 2.71( 13.30%) 0.0000 -0.0019 0.2194 -0.0308 -0.0064 -0.0141 0.8334 0.3371 -0.0061 -0.0052 0.0696 -0.0010 0.0151 0.0042 0.0659 -0.0051 -0.0044 0.1115 0.1284 -0.3104 -0.0566 0.0290 0.0091 0.0167 -0.0365 0.0377 -0.0244 140. (0.00075) RY ( 4) C 5 s( 61.26%)p 0.09( 5.78%)d 0.54( 32.96%) 0.0000 0.0037 0.7718 -0.1300 0.0059 -0.0078 -0.0981 -0.0749 0.0135 -0.0157 -0.0268 0.0959 0.0851 0.0069 0.0853 0.1228 -0.0504 0.1084 -0.1350 0.2495 0.0240 0.3685 0.2444 -0.0421 -0.0623 -0.1274 -0.1391 141. (0.00047) RY ( 5) C 5 s( 2.04%)p 6.46( 13.19%)d41.53( 84.77%) 0.0000 0.0009 0.1422 -0.0107 -0.0079 0.0123 -0.2597 0.1749 -0.0892 -0.0026 -0.0207 -0.1452 0.0398 -0.0017 0.0341 -0.0212 -0.0323 -0.6511 0.3354 -0.4892 0.0765 0.2118 0.0817 -0.0445 -0.0230 -0.0814 -0.0736 142. (0.00024) RY ( 6) C 5 s( 14.64%)p 1.04( 15.21%)d 4.79( 70.16%) 0.0000 -0.0020 0.3525 -0.1373 -0.0570 -0.0051 -0.1320 0.1970 -0.0651 -0.0229 0.0548 -0.1629 -0.1499 0.0069 -0.0719 -0.1457 -0.1121 -0.1018 -0.0156 0.1229 0.0634 -0.2987 -0.1395 0.2617 -0.0736 0.6743 0.1859 143. (0.00021) RY ( 7) C 5 s( 1.42%)p38.65( 55.00%)d30.62( 43.57%) 0.0000 -0.0078 0.0979 -0.0646 0.0202 -0.0063 0.0930 -0.0358 0.0015 0.0067 0.0649 0.5600 0.3397 0.0049 0.0208 0.1224 0.3022 -0.3353 0.0136 0.1415 0.2059 -0.2739 -0.3271 -0.2119 -0.1789 0.0352 -0.0229 144. (0.00015) RY ( 8) C 5 s( 4.20%)p10.76( 45.21%)d12.04( 50.59%) 0.0000 0.0054 0.0073 0.1886 0.0797 -0.0025 0.0133 0.0268 -0.0010 0.0089 0.0715 0.4639 -0.3128 0.0115 0.1408 0.3146 -0.1184 -0.1367 0.0312 -0.0276 0.0558 -0.1335 0.4245 0.1986 0.3056 -0.0063 0.3892 145. (0.00006) RY ( 9) C 5 s( 4.95%)p 5.61( 27.77%)d13.60( 67.28%) 146. (0.00004) RY (10) C 5 s( 26.25%)p 1.41( 37.10%)d 1.40( 36.66%) 147. (0.00003) RY (11) C 5 s( 18.63%)p 0.85( 15.86%)d 3.52( 65.52%) 148. (0.00002) RY (12) C 5 s( 27.32%)p 1.68( 45.82%)d 0.98( 26.85%) 149. (0.00001) RY (13) C 5 s( 3.66%)p14.09( 51.61%)d12.21( 44.73%) 150. (0.00001) RY (14) C 5 s( 2.21%)p17.82( 39.42%)d26.38( 58.37%) 151. (0.00000) RY (15) C 5 s( 22.01%)p 0.64( 14.13%)d 2.90( 63.86%) 152. (0.00000) RY (16) C 5 s( 1.94%)p23.66( 45.84%)d26.95( 52.22%) 153. (0.00000) RY (17) C 5 s( 19.16%)p 1.95( 37.31%)d 2.27( 43.53%) 154. (0.00000) RY (18) C 5 s( 18.05%)p 2.84( 51.25%)d 1.70( 30.70%) 155. (0.00000) RY (19) C 5 s( 0.12%)p99.99( 15.77%)d99.99( 84.11%) 156. (0.00000) RY (20) C 5 s( 11.75%)p 4.43( 52.08%)d 3.08( 36.17%) 157. (0.00000) RY (21) C 5 s( 29.91%)p 0.86( 25.83%)d 1.48( 44.27%) 158. (0.00000) RY (22) C 5 s( 25.17%)p 1.39( 34.91%)d 1.59( 39.92%) 159. (0.00561) RY ( 1) C 6 s( 0.08%)p99.99( 92.97%)d89.96( 6.95%) 0.0000 0.0214 -0.0036 -0.0161 -0.0064 -0.0001 0.0046 -0.0054 -0.0014 0.0171 0.4558 0.0508 -0.0425 0.0244 0.8455 0.0087 -0.0421 -0.0081 -0.0028 0.0015 -0.0018 -0.0091 -0.2155 -0.0564 -0.1032 0.0260 -0.0917 160. (0.00172) RY ( 2) C 6 s( 0.04%)p99.99( 99.40%)d15.69( 0.56%) 0.0000 -0.0006 0.0139 -0.0053 0.0117 0.0010 0.0410 0.0107 -0.0038 0.0375 -0.8303 -0.2125 -0.1546 -0.0211 0.4631 0.1032 0.0820 0.0156 -0.0067 0.0016 0.0065 0.0410 -0.0014 -0.0077 0.0300 -0.0431 0.0283 161. (0.00094) RY ( 3) C 6 s( 0.11%)p99.99( 79.24%)d99.99( 20.65%) 0.0000 0.0010 0.0314 -0.0078 0.0041 0.0137 0.8224 0.3339 -0.0384 -0.0005 0.0251 0.0391 -0.0015 0.0012 -0.0238 0.0081 -0.0119 0.1420 0.1195 0.3865 0.1466 -0.0206 -0.0206 0.0071 0.0002 -0.0109 -0.0141 162. (0.00050) RY ( 4) C 6 s( 20.77%)p 0.18( 3.72%)d 3.63( 75.50%) 0.0000 0.0040 0.4522 -0.0548 0.0153 0.0061 -0.0420 0.0865 0.0254 0.0043 -0.0442 0.1207 -0.0425 0.0066 -0.0487 0.0020 -0.0810 0.6589 -0.2211 -0.3082 0.1737 -0.2488 -0.1963 -0.0356 -0.0183 -0.1628 -0.1353 163. (0.00044) RY ( 5) C 6 s( 27.96%)p 0.13( 3.64%)d 2.45( 68.40%) 0.0000 0.0037 0.5275 -0.0347 -0.0097 -0.0056 -0.0110 -0.0860 -0.0152 0.0011 -0.0439 -0.0705 -0.0309 0.0064 -0.0779 0.0151 -0.1203 -0.5064 0.1749 0.1979 -0.1582 -0.3874 -0.3002 -0.0736 -0.0012 -0.2563 -0.1466 164. (0.00023) RY ( 6) C 6 s( 0.46%)p70.98( 32.42%)d99.99( 67.12%) 0.0000 -0.0005 0.0528 -0.0388 0.0165 0.0006 0.0124 -0.0001 0.0056 -0.0072 0.0416 -0.3041 0.4107 0.0068 0.0269 0.0684 -0.2359 0.0624 -0.0180 -0.0251 0.0190 0.0696 -0.3585 0.0156 0.3675 0.0281 0.6297 165. (0.00009) RY ( 7) C 6 s( 3.44%)p 4.20( 14.45%)d23.89( 82.12%) 166. (0.00006) RY ( 8) C 6 s( 20.68%)p 1.95( 40.25%)d 1.89( 39.06%) 167. (0.00004) RY ( 9) C 6 s( 18.19%)p 2.12( 38.55%)d 2.38( 43.26%) 168. (0.00002) RY (10) C 6 s( 15.94%)p 2.23( 35.47%)d 3.05( 48.59%) 169. (0.00001) RY (11) C 6 s( 12.66%)p 1.42( 18.01%)d 5.48( 69.33%) 170. (0.00001) RY (12) C 6 s( 23.39%)p 1.62( 37.96%)d 1.65( 38.65%) 171. (0.00001) RY (13) C 6 s( 16.66%)p 2.31( 38.47%)d 2.69( 44.88%) 172. (0.00000) RY (14) C 6 s( 5.45%)p 6.66( 36.29%)d10.70( 58.27%) 173. (0.00000) RY (15) C 6 s( 11.76%)p 4.05( 47.64%)d 3.45( 40.59%) 174. (0.00000) RY (16) C 6 s( 1.41%)p56.32( 79.49%)d13.53( 19.10%) 175. (0.00000) RY (17) C 6 s( 0.02%)p99.99( 14.95%)d99.99( 85.04%) 176. (0.00000) RY (18) C 6 s( 29.34%)p 1.05( 30.79%)d 1.36( 39.87%) 177. (0.00000) RY (19) C 6 s( 28.84%)p 0.45( 13.07%)d 2.01( 58.09%) 178. (0.00000) RY (20) C 6 s( 6.24%)p 7.88( 49.14%)d 7.15( 44.62%) 179. (0.00000) RY (21) C 6 s( 19.71%)p 2.40( 47.32%)d 1.67( 32.98%) 180. (0.00000) RY (22) C 6 s( 36.98%)p 1.27( 46.94%)d 0.43( 16.07%) 181. (0.00555) RY ( 1) C 7 s( 0.23%)p99.99( 92.91%)d30.26( 6.86%) 0.0000 -0.0193 0.0387 -0.0187 0.0071 0.0003 0.0054 0.0039 -0.0005 -0.0279 -0.9615 0.0344 0.0518 0.0000 0.0000 0.0000 0.0000 0.0035 0.0017 -0.0003 0.0002 0.0000 0.0000 0.0696 -0.0720 -0.0281 -0.2404 182. (0.00171) RY ( 2) C 7 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0007 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0429 0.9232 0.3424 0.1555 0.0003 0.0001 0.0008 0.0038 -0.0558 0.0373 0.0000 0.0000 0.0000 0.0000 183. (0.00118) RY ( 3) C 7 s( 0.12%)p99.99( 81.35%)d99.99( 18.53%) 0.0000 0.0008 0.0269 -0.0207 0.0049 0.0164 0.8472 0.3013 -0.0502 0.0013 0.0024 -0.0461 -0.0109 0.0000 0.0000 -0.0028 0.0006 0.3877 0.1792 -0.0448 0.0208 0.0004 -0.0002 0.0023 0.0071 0.0088 0.0159 184. (0.00043) RY ( 4) C 7 s( 41.94%)p 0.05( 2.08%)d 1.33( 55.98%) 0.0000 0.0053 0.6473 0.0125 -0.0139 -0.0006 -0.0167 -0.0193 0.0013 0.0085 -0.0705 0.0391 -0.1166 0.0000 -0.0003 0.0010 -0.0005 -0.0169 -0.0092 0.0094 -0.0044 -0.0001 0.0005 0.3706 0.2920 0.4797 0.3266 185. (0.00039) RY ( 5) C 7 s( 0.00%)p 1.00( 1.95%)d50.30( 98.05%) 0.0000 0.0000 0.0054 0.0012 -0.0005 -0.0083 -0.0419 -0.0148 0.0025 0.0000 -0.0005 0.0030 -0.0007 -0.0035 0.0343 -0.1128 0.0594 -0.0192 -0.0088 -0.8966 0.4140 0.0139 -0.0665 0.0036 0.0025 0.0049 0.0027 186. (0.00030) RY ( 6) C 7 s( 0.00%)p 1.00( 56.09%)d 0.78( 43.91%) 0.0000 0.0000 0.0001 0.0001 -0.0001 -0.0009 -0.0042 -0.0015 0.0003 0.0000 0.0000 0.0003 0.0000 0.0190 -0.1643 0.5714 -0.4549 -0.0019 -0.0009 -0.1218 0.0759 -0.0606 0.6441 0.0001 0.0000 0.0002 0.0000 187. (0.00009) RY ( 7) C 7 s( 6.34%)p 3.30( 20.92%)d11.48( 72.74%) 188. (0.00005) RY ( 8) C 7 s( 0.00%)p 1.00( 70.69%)d 0.41( 29.31%) 189. (0.00004) RY ( 9) C 7 s( 51.08%)p 0.12( 5.91%)d 0.84( 43.01%) 190. (0.00001) RY (10) C 7 s( 25.49%)p 2.14( 54.60%)d 0.78( 19.91%) 191. (0.00001) RY (11) C 7 s( 0.00%)p 1.00( 6.82%)d13.67( 93.18%) 192. (0.00001) RY (12) C 7 s( 4.41%)p13.20( 58.24%)d 8.47( 37.34%) 193. (0.00000) RY (13) C 7 s( 34.08%)p 0.88( 29.99%)d 1.05( 35.94%) 194. (0.00000) RY (14) C 7 s( 0.00%)p 1.00( 57.17%)d 0.75( 42.83%) 195. (0.00000) RY (15) C 7 s( 58.55%)p 0.47( 27.31%)d 0.24( 14.14%) 196. (0.00000) RY (16) C 7 s( 47.91%)p 0.59( 28.49%)d 0.49( 23.60%) 197. (0.00000) RY (17) C 7 s( 10.43%)p 5.64( 58.79%)d 2.95( 30.78%) 198. (0.00000) RY (18) C 7 s( 0.08%)p 6.73( 0.51%)d99.99( 99.41%) 199. (0.00000) RY (19) C 7 s( 0.11%)p99.99( 98.03%)d16.87( 1.86%) 200. (0.00000) RY (20) C 7 s( 0.00%)p 1.00( 8.04%)d11.44( 91.96%) 201. (0.00000) RY (21) C 7 s( 9.36%)p 2.45( 22.92%)d 7.23( 67.71%) 202. (0.00000) RY (22) C 7 s( 10.00%)p 1.78( 17.83%)d 7.22( 72.18%) 203. (0.00561) RY ( 1) C 8 s( 0.08%)p99.99( 92.97%)d89.98( 6.95%) 0.0000 0.0214 -0.0036 -0.0161 -0.0064 0.0007 0.0040 -0.0057 -0.0014 0.0171 0.4558 0.0508 -0.0425 -0.0244 -0.8455 -0.0087 0.0421 -0.0082 -0.0029 -0.0012 0.0019 0.0091 0.2155 -0.0564 -0.1032 0.0260 -0.0917 204. (0.00172) RY ( 2) C 8 s( 0.04%)p99.99( 99.38%)d15.43( 0.58%) 0.0000 -0.0006 0.0145 -0.0055 0.0118 -0.0002 0.0462 0.0134 -0.0039 0.0375 -0.8301 -0.2117 -0.1547 0.0211 -0.4630 -0.1032 -0.0819 0.0207 -0.0075 -0.0022 -0.0087 -0.0408 0.0016 -0.0076 0.0300 -0.0432 0.0282 205. (0.00094) RY ( 3) C 8 s( 0.26%)p99.99( 78.03%)d83.88( 21.71%) 0.0000 0.0013 0.0489 -0.0123 0.0066 0.0135 0.8080 0.3477 -0.0335 -0.0003 0.0292 0.0593 -0.0031 -0.0017 0.0267 -0.0058 0.0141 0.2710 0.0716 -0.3222 -0.1815 0.0241 0.0242 0.0081 -0.0011 -0.0124 -0.0190 206. (0.00050) RY ( 4) C 8 s( 20.21%)p 0.25( 5.15%)d 3.69( 74.64%) 0.0000 0.0038 0.4461 -0.0535 0.0145 -0.0102 -0.1538 0.0396 0.0301 0.0042 -0.0446 0.1140 -0.0416 -0.0065 0.0469 -0.0002 0.0795 0.6304 -0.2354 0.3576 -0.1514 0.2458 0.1929 -0.0369 -0.0181 -0.1609 -0.1326 207. (0.00044) RY ( 5) C 8 s( 28.37%)p 0.12( 3.52%)d 2.40( 68.11%) 0.0000 0.0038 0.5313 -0.0355 -0.0092 0.0052 0.0552 -0.0580 -0.0179 0.0012 -0.0441 -0.0659 -0.0315 -0.0064 0.0788 -0.0163 0.1210 -0.4886 0.1835 -0.2271 0.1448 0.3890 0.3021 -0.0727 -0.0015 -0.2573 -0.1487 208. (0.00023) RY ( 6) C 8 s( 0.46%)p70.93( 32.44%)d99.99( 67.10%) 0.0000 -0.0005 0.0529 -0.0388 0.0165 -0.0001 0.0099 -0.0014 0.0057 -0.0072 0.0416 -0.3045 0.4107 -0.0068 -0.0269 -0.0683 0.2360 0.0609 -0.0181 0.0259 -0.0183 -0.0693 0.3586 0.0155 0.3676 0.0280 0.6297 209. (0.00009) RY ( 7) C 8 s( 3.43%)p 4.22( 14.47%)d23.93( 82.10%) 210. (0.00006) RY ( 8) C 8 s( 20.65%)p 1.95( 40.22%)d 1.89( 39.13%) 211. (0.00004) RY ( 9) C 8 s( 18.23%)p 2.11( 38.47%)d 2.38( 43.30%) 212. (0.00002) RY (10) C 8 s( 15.94%)p 2.23( 35.48%)d 3.05( 48.58%) 213. (0.00001) RY (11) C 8 s( 12.57%)p 1.43( 18.02%)d 5.52( 69.41%) 214. (0.00001) RY (12) C 8 s( 23.49%)p 1.61( 37.91%)d 1.64( 38.60%) 215. (0.00001) RY (13) C 8 s( 16.66%)p 2.31( 38.47%)d 2.69( 44.87%) 216. (0.00000) RY (14) C 8 s( 5.44%)p 6.67( 36.30%)d10.71( 58.26%) 217. (0.00000) RY (15) C 8 s( 6.24%)p 7.88( 49.15%)d 7.15( 44.61%) 218. (0.00000) RY (16) C 8 s( 1.41%)p56.39( 79.49%)d13.55( 19.10%) 219. (0.00000) RY (17) C 8 s( 29.34%)p 1.05( 30.79%)d 1.36( 39.87%) 220. (0.00000) RY (18) C 8 s( 0.02%)p99.99( 14.95%)d99.99( 85.04%) 221. (0.00000) RY (19) C 8 s( 36.99%)p 1.27( 46.94%)d 0.43( 16.07%) 222. (0.00000) RY (20) C 8 s( 28.85%)p 0.45( 13.07%)d 2.01( 58.09%) 223. (0.00000) RY (21) C 8 s( 19.71%)p 2.40( 47.32%)d 1.67( 32.98%) 224. (0.00000) RY (22) C 8 s( 11.76%)p 4.05( 47.64%)d 3.45( 40.59%) 225. (0.00130) RY ( 1) H 9 s( 97.11%)p 0.03( 2.89%) 0.0051 0.9854 -0.0136 0.0378 0.1068 0.1267 226. (0.00025) RY ( 2) H 9 s( 65.17%)p 0.53( 34.83%) -0.0134 0.1038 0.8005 0.0833 -0.2694 -0.5184 227. (0.00013) RY ( 3) H 9 s( 0.57%)p99.99( 99.43%) 0.0000 0.0441 0.0610 -0.9926 0.0484 -0.0816 228. (0.00006) RY ( 4) H 9 s( 3.59%)p26.86( 96.41%) 229. (0.00004) RY ( 5) H 9 s( 33.62%)p 1.97( 66.38%) 230. (0.00122) RY ( 1) H 10 s( 95.36%)p 0.05( 4.64%) 0.0061 0.9764 -0.0132 0.0002 -0.1252 0.1753 231. (0.00017) RY ( 2) H 10 s( 64.28%)p 0.56( 35.72%) -0.0142 0.1403 0.7892 0.0203 0.2540 -0.5407 232. (0.00013) RY ( 3) H 10 s( 0.02%)p99.99( 99.98%) -0.0001 0.0038 0.0126 -0.9998 0.0032 -0.0167 233. (0.00004) RY ( 4) H 10 s( 0.26%)p99.99( 99.74%) 234. (0.00002) RY ( 5) H 10 s( 40.15%)p 1.49( 59.85%) 235. (0.00095) RY ( 1) H 11 s( 92.07%)p 0.09( 7.93%) 0.0072 0.9593 -0.0189 -0.0043 -0.2816 0.0000 236. (0.00014) RY ( 2) H 11 s( 30.47%)p 2.28( 69.53%) -0.0083 0.1136 0.5402 -0.7512 0.3620 0.0000 237. (0.00014) RY ( 3) H 11 s( 39.84%)p 1.51( 60.16%) -0.0095 0.1347 0.6166 0.6601 0.4073 0.0000 238. (0.00004) RY ( 4) H 11 s( 0.00%)p 1.00(100.00%) 239. (0.00002) RY ( 5) H 11 s( 37.68%)p 1.65( 62.32%) 240. (0.00122) RY ( 1) H 12 s( 95.36%)p 0.05( 4.64%) 0.0061 0.9764 -0.0132 0.0002 -0.1252 -0.1753 241. (0.00017) RY ( 2) H 12 s( 64.28%)p 0.56( 35.72%) -0.0142 0.1403 0.7892 0.0203 0.2540 0.5407 242. (0.00013) RY ( 3) H 12 s( 0.02%)p99.99( 99.98%) -0.0001 0.0038 0.0126 -0.9998 0.0032 0.0167 243. (0.00004) RY ( 4) H 12 s( 0.26%)p99.99( 99.74%) 244. (0.00002) RY ( 5) H 12 s( 40.15%)p 1.49( 59.85%) 245. (0.00130) RY ( 1) H 13 s( 97.11%)p 0.03( 2.89%) 0.0051 0.9854 -0.0136 0.0378 0.1068 -0.1267 246. (0.00025) RY ( 2) H 13 s( 65.17%)p 0.53( 34.83%) -0.0134 0.1038 0.8005 0.0833 -0.2694 0.5184 247. (0.00013) RY ( 3) H 13 s( 0.57%)p99.99( 99.43%) 0.0000 0.0441 0.0610 -0.9926 0.0484 0.0816 248. (0.00006) RY ( 4) H 13 s( 3.59%)p26.86( 96.41%) 249. (0.00004) RY ( 5) H 13 s( 33.62%)p 1.97( 66.38%) 250. (0.00049) RY ( 1) H 14 s( 99.73%)p 0.00( 0.27%) 0.0023 0.9986 0.0003 -0.0227 0.0470 0.0000 251. (0.00006) RY ( 2) H 14 s( 0.00%)p 1.00(100.00%) 252. (0.00006) RY ( 3) H 14 s( 8.07%)p11.40( 91.93%) 253. (0.00004) RY ( 4) H 14 s( 91.31%)p 0.10( 8.69%) 254. (0.00001) RY ( 5) H 14 s( 0.96%)p99.99( 99.04%) 255. (0.00139) RY ( 1) H 15 s( 98.93%)p 0.01( 1.07%) 0.0038 0.9946 -0.0012 0.0703 0.0594 -0.0467 256. (0.00009) RY ( 2) H 15 s( 25.28%)p 2.96( 74.72%) 257. (0.00006) RY ( 3) H 15 s( 4.84%)p19.66( 95.16%) 258. (0.00004) RY ( 4) H 15 s( 67.07%)p 0.49( 32.93%) 259. (0.00002) RY ( 5) H 15 s( 3.93%)p24.43( 96.07%) 260. (0.00139) RY ( 1) H 16 s( 98.93%)p 0.01( 1.07%) 0.0038 0.9946 -0.0012 0.0703 0.0594 0.0467 261. (0.00009) RY ( 2) H 16 s( 25.28%)p 2.96( 74.72%) 262. (0.00006) RY ( 3) H 16 s( 4.84%)p19.66( 95.16%) 263. (0.00004) RY ( 4) H 16 s( 67.07%)p 0.49( 32.93%) 264. (0.00002) RY ( 5) H 16 s( 3.93%)p24.43( 96.07%) 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 =============================================================================== 9. LP ( 1) O 3 -- -- 90.0 147.2 -- -- -- -- 10. LP ( 2) O 3 -- -- 179.5 321.4 -- -- -- -- 11. BD ( 1) C 1- C 2 150.2 89.8 148.1 89.2 2.1 26.4 270.7 3.5 12. BD ( 1) C 1- C 8 90.2 270.0 87.8 270.1 2.3 87.5 90.0 2.3 13. BD ( 2) C 1- C 8 90.2 270.0 89.7 358.9 88.9 90.0 1.0 89.0 15. BD ( 1) C 2- O 3 90.0 92.1 -- -- -- 90.0 273.5 1.3 16. BD ( 1) C 2- C 5 150.2 269.8 153.6 271.2 3.5 31.9 88.5 2.2 17. BD ( 2) C 2- C 5 150.2 269.8 91.0 181.4 88.3 87.6 179.8 87.9 20. BD ( 1) C 4- H 15 35.4 335.1 34.5 332.6 1.7 -- -- -- 21. BD ( 1) C 4- H 16 144.6 335.1 145.5 332.6 1.7 -- -- -- 22. BD ( 1) C 5- C 6 89.8 270.0 92.2 270.3 2.4 92.5 89.9 2.3 24. BD ( 1) C 6- C 7 30.1 270.2 32.6 270.6 2.5 152.4 89.8 2.5 25. BD ( 2) C 6- C 7 30.1 270.2 88.4 180.1 88.7 90.7 178.9 88.7 27. BD ( 1) C 7- C 8 30.1 90.2 27.6 89.8 2.5 147.4 270.5 2.5 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 9. LP ( 1) O 3 30. BD*( 1) C 1- C 2 0.59 1.06 0.022 9. LP ( 1) O 3 35. BD*( 1) C 2- C 5 0.61 1.06 0.023 9. LP ( 1) O 3 36. BD*( 2) C 2- C 5 7.65 0.52 0.056 9. LP ( 1) O 3 38. BD*( 1) C 4- H 14 2.71 0.88 0.044 9. LP ( 1) O 3 39. BD*( 1) C 4- H 15 0.65 0.87 0.021 9. LP ( 1) O 3 40. BD*( 1) C 4- H 16 0.65 0.87 0.021 9. LP ( 1) O 3 71. RY ( 1) C 2 1.77 1.91 0.052 9. LP ( 1) O 3 115. RY ( 1) C 4 1.65 1.99 0.051 10. LP ( 2) O 3 30. BD*( 1) C 1- C 2 7.23 0.88 0.071 10. LP ( 2) O 3 35. BD*( 1) C 2- C 5 7.23 0.88 0.071 10. LP ( 2) O 3 39. BD*( 1) C 4- H 15 6.11 0.68 0.058 10. LP ( 2) O 3 40. BD*( 1) C 4- H 16 6.11 0.68 0.058 10. LP ( 2) O 3 75. RY ( 5) C 2 1.00 3.00 0.049 10. LP ( 2) O 3 116. RY ( 2) C 4 1.27 1.82 0.043 11. BD ( 1) C 1- C 2 31. BD*( 1) C 1- C 8 2.06 1.18 0.044 11. BD ( 1) C 1- C 2 33. BD*( 1) C 1- H 9 0.90 1.04 0.027 11. BD ( 1) C 1- C 2 35. BD*( 1) C 2- C 5 2.35 1.18 0.047 11. BD ( 1) C 1- C 2 37. BD*( 1) O 3- C 4 0.64 0.89 0.021 11. BD ( 1) C 1- C 2 42. BD*( 1) C 5- H 13 2.00 1.04 0.041 11. BD ( 1) C 1- C 2 48. BD*( 1) C 8- H 10 2.08 1.04 0.041 11. BD ( 1) C 1- C 2 93. RY ( 1) O 3 1.13 1.25 0.034 11. BD ( 1) C 1- C 2 137. RY ( 1) C 5 1.50 2.04 0.049 11. BD ( 1) C 1- C 2 203. RY ( 1) C 8 1.27 1.98 0.045 11. BD ( 1) C 1- C 2 204. RY ( 2) C 8 0.91 1.97 0.038 12. BD ( 1) C 1- C 8 30. BD*( 1) C 1- C 2 1.94 1.17 0.042 12. BD ( 1) C 1- C 8 33. BD*( 1) C 1- H 9 0.97 1.03 0.028 12. BD ( 1) C 1- C 8 34. BD*( 1) C 2- O 3 3.60 0.95 0.052 12. BD ( 1) C 1- C 8 46. BD*( 1) C 7- C 8 1.91 1.17 0.042 12. BD ( 1) C 1- C 8 47. BD*( 1) C 7- H 11 2.19 1.03 0.042 12. BD ( 1) C 1- C 8 48. BD*( 1) C 8- H 10 0.73 1.03 0.024 12. BD ( 1) C 1- C 8 71. RY ( 1) C 2 1.00 2.01 0.040 12. BD ( 1) C 1- C 8 72. RY ( 2) C 2 1.07 2.15 0.043 12. BD ( 1) C 1- C 8 181. RY ( 1) C 7 1.33 1.96 0.046 12. BD ( 1) C 1- C 8 182. RY ( 2) C 7 1.05 1.99 0.041 12. BD ( 1) C 1- C 8 230. RY ( 1) H 10 0.50 1.45 0.024 13. BD ( 2) C 1- C 8 36. BD*( 2) C 2- C 5 22.45 0.28 0.071 13. BD ( 2) C 1- C 8 44. BD*( 2) C 6- C 7 19.40 0.28 0.066 13. BD ( 2) C 1- C 8 183. RY ( 3) C 7 1.27 0.67 0.026 14. BD ( 1) C 1- H 9 34. BD*( 1) C 2- O 3 1.52 0.84 0.032 14. BD ( 1) C 1- H 9 35. BD*( 1) C 2- C 5 3.75 1.06 0.056 14. BD ( 1) C 1- H 9 46. BD*( 1) C 7- C 8 3.22 1.06 0.052 14. BD ( 1) C 1- H 9 48. BD*( 1) C 8- H 10 0.69 0.92 0.023 14. BD ( 1) C 1- H 9 71. RY ( 1) C 2 1.15 1.90 0.042 14. BD ( 1) C 1- H 9 203. RY ( 1) C 8 1.11 1.86 0.040 15. BD ( 1) C 2- O 3 31. BD*( 1) C 1- C 8 1.05 1.34 0.034 15. BD ( 1) C 2- O 3 38. BD*( 1) C 4- H 14 0.65 1.16 0.025 15. BD ( 1) C 2- O 3 41. BD*( 1) C 5- C 6 1.06 1.34 0.034 15. BD ( 1) C 2- O 3 49. RY ( 1) C 1 0.65 2.20 0.034 15. BD ( 1) C 2- O 3 117. RY ( 3) C 4 0.96 1.80 0.037 15. BD ( 1) C 2- O 3 137. RY ( 1) C 5 0.65 2.20 0.034 16. BD ( 1) C 2- C 5 30. BD*( 1) C 1- C 2 2.35 1.18 0.047 16. BD ( 1) C 2- C 5 33. BD*( 1) C 1- H 9 2.00 1.04 0.041 16. BD ( 1) C 2- C 5 37. BD*( 1) O 3- C 4 0.63 0.89 0.021 16. BD ( 1) C 2- C 5 41. BD*( 1) C 5- C 6 2.06 1.18 0.044 16. BD ( 1) C 2- C 5 42. BD*( 1) C 5- H 13 0.90 1.04 0.027 16. BD ( 1) C 2- C 5 45. BD*( 1) C 6- H 12 2.08 1.04 0.041 16. BD ( 1) C 2- C 5 49. RY ( 1) C 1 1.49 2.04 0.049 16. BD ( 1) C 2- C 5 93. RY ( 1) O 3 1.13 1.25 0.034 16. BD ( 1) C 2- C 5 159. RY ( 1) C 6 1.27 1.98 0.045 16. BD ( 1) C 2- C 5 160. RY ( 2) C 6 0.92 1.97 0.038 17. BD ( 2) C 2- C 5 32. BD*( 2) C 1- C 8 19.43 0.29 0.067 17. BD ( 2) C 2- C 5 37. BD*( 1) O 3- C 4 1.84 0.54 0.028 17. BD ( 2) C 2- C 5 38. BD*( 1) C 4- H 14 0.64 0.65 0.018 17. BD ( 2) C 2- C 5 44. BD*( 2) C 6- C 7 21.25 0.29 0.070 17. BD ( 2) C 2- C 5 51. RY ( 3) C 1 1.45 0.72 0.029 17. BD ( 2) C 2- C 5 94. RY ( 2) O 3 1.04 0.97 0.028 17. BD ( 2) C 2- C 5 161. RY ( 3) C 6 1.08 0.70 0.024 18. BD ( 1) O 3- C 4 36. BD*( 2) C 2- C 5 3.67 0.74 0.046 18. BD ( 1) O 3- C 4 73. RY ( 3) C 2 2.00 1.72 0.052 19. BD ( 1) C 4- H 14 34. BD*( 1) C 2- O 3 2.55 0.85 0.042 19. BD ( 1) C 4- H 14 94. RY ( 2) O 3 0.71 1.20 0.026 20. BD ( 1) C 4- H 15 93. RY ( 1) O 3 0.66 1.14 0.025 21. BD ( 1) C 4- H 16 93. RY ( 1) O 3 0.66 1.14 0.025 22. BD ( 1) C 5- C 6 34. BD*( 1) C 2- O 3 3.60 0.95 0.052 22. BD ( 1) C 5- C 6 35. BD*( 1) C 2- C 5 1.94 1.17 0.042 22. BD ( 1) C 5- C 6 42. BD*( 1) C 5- H 13 0.96 1.03 0.028 22. BD ( 1) C 5- C 6 43. BD*( 1) C 6- C 7 1.91 1.17 0.042 22. BD ( 1) C 5- C 6 45. BD*( 1) C 6- H 12 0.73 1.03 0.024 22. BD ( 1) C 5- C 6 47. BD*( 1) C 7- H 11 2.19 1.03 0.042 22. BD ( 1) C 5- C 6 71. RY ( 1) C 2 1.01 2.01 0.040 22. BD ( 1) C 5- C 6 72. RY ( 2) C 2 1.05 2.15 0.042 22. BD ( 1) C 5- C 6 181. RY ( 1) C 7 1.33 1.96 0.046 22. BD ( 1) C 5- C 6 182. RY ( 2) C 7 1.05 1.99 0.041 22. BD ( 1) C 5- C 6 240. RY ( 1) H 12 0.50 1.45 0.024 23. BD ( 1) C 5- H 13 30. BD*( 1) C 1- C 2 3.75 1.06 0.056 23. BD ( 1) C 5- H 13 34. BD*( 1) C 2- O 3 1.52 0.84 0.032 23. BD ( 1) C 5- H 13 43. BD*( 1) C 6- C 7 3.22 1.06 0.052 23. BD ( 1) C 5- H 13 45. BD*( 1) C 6- H 12 0.69 0.92 0.023 23. BD ( 1) C 5- H 13 71. RY ( 1) C 2 1.15 1.90 0.042 23. BD ( 1) C 5- H 13 159. RY ( 1) C 6 1.11 1.86 0.040 24. BD ( 1) C 6- C 7 41. BD*( 1) C 5- C 6 1.87 1.17 0.042 24. BD ( 1) C 6- C 7 42. BD*( 1) C 5- H 13 2.29 1.03 0.043 24. BD ( 1) C 6- C 7 45. BD*( 1) C 6- H 12 0.79 1.03 0.025 24. BD ( 1) C 6- C 7 46. BD*( 1) C 7- C 8 1.91 1.17 0.042 24. BD ( 1) C 6- C 7 47. BD*( 1) C 7- H 11 0.81 1.03 0.026 24. BD ( 1) C 6- C 7 48. BD*( 1) C 8- H 10 2.25 1.03 0.043 24. BD ( 1) C 6- C 7 137. RY ( 1) C 5 1.20 2.03 0.044 24. BD ( 1) C 6- C 7 138. RY ( 2) C 5 1.37 1.64 0.042 24. BD ( 1) C 6- C 7 203. RY ( 1) C 8 1.32 1.97 0.046 24. BD ( 1) C 6- C 7 204. RY ( 2) C 8 1.03 1.95 0.040 25. BD ( 2) C 6- C 7 32. BD*( 2) C 1- C 8 21.39 0.28 0.069 25. BD ( 2) C 6- C 7 36. BD*( 2) C 2- C 5 19.67 0.28 0.066 25. BD ( 2) C 6- C 7 139. RY ( 3) C 5 0.93 0.72 0.023 25. BD ( 2) C 6- C 7 141. RY ( 5) C 5 0.57 2.37 0.033 25. BD ( 2) C 6- C 7 205. RY ( 3) C 8 1.10 0.70 0.025 26. BD ( 1) C 6- H 12 35. BD*( 1) C 2- C 5 3.14 1.06 0.051 26. BD ( 1) C 6- H 12 42. BD*( 1) C 5- H 13 0.70 0.92 0.023 26. BD ( 1) C 6- H 12 46. BD*( 1) C 7- C 8 3.29 1.06 0.053 26. BD ( 1) C 6- H 12 47. BD*( 1) C 7- H 11 0.72 0.92 0.023 26. BD ( 1) C 6- H 12 137. RY ( 1) C 5 1.16 1.92 0.042 26. BD ( 1) C 6- H 12 181. RY ( 1) C 7 1.22 1.85 0.042 27. BD ( 1) C 7- C 8 31. BD*( 1) C 1- C 8 1.87 1.17 0.042 27. BD ( 1) C 7- C 8 33. BD*( 1) C 1- H 9 2.29 1.03 0.043 27. BD ( 1) C 7- C 8 43. BD*( 1) C 6- C 7 1.91 1.17 0.042 27. BD ( 1) C 7- C 8 45. BD*( 1) C 6- H 12 2.25 1.03 0.043 27. BD ( 1) C 7- C 8 47. BD*( 1) C 7- H 11 0.81 1.03 0.026 27. BD ( 1) C 7- C 8 48. BD*( 1) C 8- H 10 0.79 1.03 0.025 27. BD ( 1) C 7- C 8 49. RY ( 1) C 1 1.20 2.03 0.044 27. BD ( 1) C 7- C 8 50. RY ( 2) C 1 1.37 1.64 0.042 27. BD ( 1) C 7- C 8 159. RY ( 1) C 6 1.32 1.97 0.046 27. BD ( 1) C 7- C 8 160. RY ( 2) C 6 1.03 1.95 0.040 28. BD ( 1) C 7- H 11 31. BD*( 1) C 1- C 8 3.34 1.06 0.053 28. BD ( 1) C 7- H 11 41. BD*( 1) C 5- C 6 3.34 1.06 0.053 28. BD ( 1) C 7- H 11 45. BD*( 1) C 6- H 12 0.71 0.92 0.023 28. BD ( 1) C 7- H 11 48. BD*( 1) C 8- H 10 0.71 0.92 0.023 28. BD ( 1) C 7- H 11 159. RY ( 1) C 6 1.26 1.86 0.043 28. BD ( 1) C 7- H 11 203. RY ( 1) C 8 1.26 1.86 0.043 29. BD ( 1) C 8- H 10 30. BD*( 1) C 1- C 2 3.14 1.06 0.051 29. BD ( 1) C 8- H 10 33. BD*( 1) C 1- H 9 0.70 0.92 0.023 29. BD ( 1) C 8- H 10 43. BD*( 1) C 6- C 7 3.29 1.06 0.053 29. BD ( 1) C 8- H 10 47. BD*( 1) C 7- H 11 0.72 0.92 0.023 29. BD ( 1) C 8- H 10 49. RY ( 1) C 1 1.17 1.92 0.042 29. BD ( 1) C 8- H 10 181. RY ( 1) C 7 1.22 1.85 0.042 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H8O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.17555 2. CR ( 1) C 2 1.99999 -10.22943 3. CR ( 1) O 3 1.99999 -19.14052 4. CR ( 1) C 4 1.99999 -10.22080 5. CR ( 1) C 5 1.99999 -10.17555 6. CR ( 1) C 6 1.99999 -10.17930 7. CR ( 1) C 7 1.99999 -10.17515 8. CR ( 1) C 8 1.99999 -10.17930 9. LP ( 1) O 3 1.93979 -0.49234 36(v),38(v),71(v),115(v) 39(v),40(v),35(v),30(v) 10. LP ( 2) O 3 1.93337 -0.30434 35(v),30(v),39(v),40(v) 116(v),75(v) 11. BD ( 1) C 1- C 2 1.97778 -0.60584 35(g),48(v),31(g),42(v) 137(v),203(v),93(v),204(v) 33(g),37(v) 12. BD ( 1) C 1- C 8 1.97610 -0.59414 34(v),47(v),30(g),46(g) 181(v),72(v),182(v),71(v) 33(g),48(g),230(v) 13. BD ( 2) C 1- C 8 1.67463 -0.25345 36(v),44(v),183(v) 14. BD ( 1) C 1- H 9 1.97828 -0.48408 35(v),46(v),34(v),71(v) 203(v),48(v) 15. BD ( 1) C 2- O 3 1.99030 -0.76823 41(v),31(v),117(v),38(v) 137(v),49(v) 16. BD ( 1) C 2- C 5 1.97781 -0.60582 30(g),45(v),41(g),33(v) 49(v),159(v),93(v),160(v) 42(g),37(v) 17. BD ( 2) C 2- C 5 1.65356 -0.25869 44(v),32(v),37(v),51(v) 161(v),94(v),38(r) 18. BD ( 1) O 3- C 4 1.98106 -0.70877 36(v),73(v) 19. BD ( 1) C 4- H 14 1.99212 -0.49520 34(v),94(v) 20. BD ( 1) C 4- H 15 1.99589 -0.49662 93(v) 21. BD ( 1) C 4- H 16 1.99589 -0.49662 93(v) 22. BD ( 1) C 5- C 6 1.97610 -0.59414 34(v),47(v),35(g),43(g) 181(v),72(v),182(v),71(v) 42(g),45(g),240(v) 23. BD ( 1) C 5- H 13 1.97827 -0.48408 30(v),43(v),34(v),71(v) 159(v),45(v) 24. BD ( 1) C 6- C 7 1.97920 -0.59300 42(v),48(v),46(g),41(g) 138(v),203(v),137(v),204(v) 47(g),45(g) 25. BD ( 2) C 6- C 7 1.66890 -0.25197 32(v),36(v),205(v),139(v) 141(v) 26. BD ( 1) C 6- H 12 1.98099 -0.48423 46(v),35(v),181(v),137(v) 47(v),42(v) 27. BD ( 1) C 7- C 8 1.97920 -0.59300 33(v),45(v),43(g),31(g) 50(v),159(v),49(v),160(v) 47(g),48(g) 28. BD ( 1) C 7- H 11 1.98072 -0.48241 31(v),41(v),159(v),203(v) 45(v),48(v) 29. BD ( 1) C 8- H 10 1.98099 -0.48423 43(v),30(v),181(v),49(v) 47(v),33(v) ------ non-Lewis ---------------------------------- 30. BD*( 1) C 1- C 2 0.02937 0.57132 31. BD*( 1) C 1- C 8 0.01412 0.57558 32. BD*( 2) C 1- C 8 0.33794 0.02831 33. BD*( 1) C 1- H 9 0.01342 0.43234 34. BD*( 1) C 2- O 3 0.02998 0.35295 35. BD*( 1) C 2- C 5 0.02943 0.57125 36. BD*( 2) C 2- C 5 0.36086 0.02732 37. BD*( 1) O 3- C 4 0.00827 0.28222 38. BD*( 1) C 4- H 14 0.00962 0.39005 39. BD*( 1) C 4- H 15 0.01953 0.37757 40. BD*( 1) C 4- H 16 0.01953 0.37757 41. BD*( 1) C 5- C 6 0.01412 0.57557 42. BD*( 1) C 5- H 13 0.01342 0.43234 43. BD*( 1) C 6- C 7 0.01516 0.57513 44. BD*( 2) C 6- C 7 0.34072 0.02908 45. BD*( 1) C 6- H 12 0.01403 0.43308 46. BD*( 1) C 7- C 8 0.01516 0.57513 47. BD*( 1) C 7- H 11 0.01396 0.43645 48. BD*( 1) C 8- H 10 0.01403 0.43308 49. RY ( 1) C 1 0.00534 1.43594 50. RY ( 2) C 1 0.00230 1.04381 51. RY ( 3) C 1 0.00115 0.46103 52. RY ( 4) C 1 0.00075 1.42459 53. RY ( 5) C 1 0.00048 2.16697 54. RY ( 6) C 1 0.00024 2.07602 55. RY ( 7) C 1 0.00020 2.48773 56. RY ( 8) C 1 0.00015 2.10411 57. RY ( 9) C 1 0.00006 1.73639 58. RY (10) C 1 0.00004 2.30216 59. RY (11) C 1 0.00003 1.88075 60. RY (12) C 1 0.00002 3.50920 61. RY (13) C 1 0.00001 2.15340 62. RY (14) C 1 0.00001 3.46022 63. RY (15) C 1 0.00000 3.18169 64. RY (16) C 1 0.00000 2.87502 65. RY (17) C 1 0.00000 6.34822 66. RY (18) C 1 0.00000 5.36985 67. RY (19) C 1 0.00000 3.23153 68. RY (20) C 1 0.00000 6.87761 69. RY (21) C 1 0.00000 3.55767 70. RY (22) C 1 0.00000 4.46440 71. RY ( 1) C 2 0.00606 1.41682 72. RY ( 2) C 2 0.00293 1.55491 73. RY ( 3) C 2 0.00224 1.01018 74. RY ( 4) C 2 0.00201 1.19419 75. RY ( 5) C 2 0.00132 2.69281 76. RY ( 6) C 2 0.00066 1.53652 77. RY ( 7) C 2 0.00057 2.42366 78. RY ( 8) C 2 0.00033 2.18104 79. RY ( 9) C 2 0.00027 1.49368 80. RY (10) C 2 0.00023 3.28492 81. RY (11) C 2 0.00015 3.50232 82. RY (12) C 2 0.00004 2.62436 83. RY (13) C 2 0.00004 2.08140 84. RY (14) C 2 0.00002 3.20459 85. RY (15) C 2 0.00001 2.13970 86. RY (16) C 2 0.00001 0.99255 87. RY (17) C 2 0.00000 3.73271 88. RY (18) C 2 0.00000 2.21730 89. RY (19) C 2 0.00000 11.51312 90. RY (20) C 2 0.00000 4.83104 91. RY (21) C 2 0.00000 4.82925 92. RY (22) C 2 0.00000 2.79740 93. RY ( 1) O 3 0.00660 0.64726 94. RY ( 2) O 3 0.00329 0.70655 95. RY ( 3) O 3 0.00065 1.28125 96. RY ( 4) O 3 0.00043 0.69197 97. RY ( 5) O 3 0.00024 2.00133 98. RY ( 6) O 3 0.00009 2.21912 99. RY ( 7) O 3 0.00007 1.95334 100. RY ( 8) O 3 0.00006 5.29159 101. RY ( 9) O 3 0.00004 2.19837 102. RY (10) O 3 0.00002 2.31967 103. RY (11) O 3 0.00001 2.37219 104. RY (12) O 3 0.00001 1.98364 105. RY (13) O 3 0.00000 3.20752 106. RY (14) O 3 0.00000 5.13637 107. RY (15) O 3 0.00000 3.51201 108. RY (16) O 3 0.00000 30.63482 109. RY (17) O 3 0.00000 5.46673 110. RY (18) O 3 0.00000 6.67001 111. RY (19) O 3 0.00000 5.91480 112. RY (20) O 3 0.00000 8.39277 113. RY (21) O 3 0.00000 4.85800 114. RY (22) O 3 0.00000 21.17503 115. RY ( 1) C 4 0.00222 1.50044 116. RY ( 2) C 4 0.00166 1.51383 117. RY ( 3) C 4 0.00095 1.03632 118. RY ( 4) C 4 0.00031 0.69293 119. RY ( 5) C 4 0.00012 3.82181 120. RY ( 6) C 4 0.00009 3.49030 121. RY ( 7) C 4 0.00002 1.88597 122. RY ( 8) C 4 0.00002 1.05725 123. RY ( 9) C 4 0.00001 6.48961 124. RY (10) C 4 0.00000 5.18879 125. RY (11) C 4 0.00000 2.69513 126. RY (12) C 4 0.00000 3.56539 127. RY (13) C 4 0.00000 4.02280 128. RY (14) C 4 0.00000 1.61307 129. RY (15) C 4 0.00000 3.56822 130. RY (16) C 4 0.00000 3.22173 131. RY (17) C 4 0.00000 1.76573 132. RY (18) C 4 0.00000 1.73235 133. RY (19) C 4 0.00000 1.87370 134. RY (20) C 4 0.00000 2.29168 135. RY (21) C 4 0.00000 3.05170 136. RY (22) C 4 0.00000 4.75020 137. RY ( 1) C 5 0.00535 1.43510 138. RY ( 2) C 5 0.00230 1.04375 139. RY ( 3) C 5 0.00118 0.47162 140. RY ( 4) C 5 0.00075 1.44846 141. RY ( 5) C 5 0.00047 2.12118 142. RY ( 6) C 5 0.00024 2.08708 143. RY ( 7) C 5 0.00021 2.45849 144. RY ( 8) C 5 0.00015 2.11649 145. RY ( 9) C 5 0.00006 1.75154 146. RY (10) C 5 0.00004 2.30119 147. RY (11) C 5 0.00003 1.87910 148. RY (12) C 5 0.00002 3.51232 149. RY (13) C 5 0.00001 2.15556 150. RY (14) C 5 0.00001 3.46099 151. RY (15) C 5 0.00000 3.18055 152. RY (16) C 5 0.00000 2.87478 153. RY (17) C 5 0.00000 6.34771 154. RY (18) C 5 0.00000 4.46526 155. RY (19) C 5 0.00000 3.23157 156. RY (20) C 5 0.00000 3.55708 157. RY (21) C 5 0.00000 6.87891 158. RY (22) C 5 0.00000 5.36957 159. RY ( 1) C 6 0.00561 1.37482 160. RY ( 2) C 6 0.00172 1.36046 161. RY ( 3) C 6 0.00094 0.43838 162. RY ( 4) C 6 0.00050 2.20963 163. RY ( 5) C 6 0.00044 2.22162 164. RY ( 6) C 6 0.00023 2.86780 165. RY ( 7) C 6 0.00009 2.28774 166. RY ( 8) C 6 0.00006 1.77743 167. RY ( 9) C 6 0.00004 1.97267 168. RY (10) C 6 0.00002 2.88864 169. RY (11) C 6 0.00001 2.22230 170. RY (12) C 6 0.00001 1.44597 171. RY (13) C 6 0.00001 5.03884 172. RY (14) C 6 0.00000 2.76069 173. RY (15) C 6 0.00000 2.50741 174. RY (16) C 6 0.00000 2.68253 175. RY (17) C 6 0.00000 3.24921 176. RY (18) C 6 0.00000 5.41405 177. RY (19) C 6 0.00000 1.91388 178. RY (20) C 6 0.00000 1.98148 179. RY (21) C 6 0.00000 5.64132 180. RY (22) C 6 0.00000 8.09863 181. RY ( 1) C 7 0.00555 1.36651 182. RY ( 2) C 7 0.00171 1.39657 183. RY ( 3) C 7 0.00118 0.41874 184. RY ( 4) C 7 0.00043 2.13722 185. RY ( 5) C 7 0.00039 2.59264 186. RY ( 6) C 7 0.00030 1.90476 187. RY ( 7) C 7 0.00009 3.49307 188. RY ( 8) C 7 0.00005 2.28040 189. RY ( 9) C 7 0.00004 2.81829 190. RY (10) C 7 0.00001 1.91904 191. RY (11) C 7 0.00001 2.58927 192. RY (12) C 7 0.00001 1.90570 193. RY (13) C 7 0.00000 2.20370 194. RY (14) C 7 0.00000 2.61776 195. RY (15) C 7 0.00000 7.40648 196. RY (16) C 7 0.00000 9.88602 197. RY (17) C 7 0.00000 1.71666 198. RY (18) C 7 0.00000 3.37716 199. RY (19) C 7 0.00000 2.78831 200. RY (20) C 7 0.00000 1.96704 201. RY (21) C 7 0.00000 2.19753 202. RY (22) C 7 0.00000 4.41882 203. RY ( 1) C 8 0.00561 1.37480 204. RY ( 2) C 8 0.00172 1.35971 205. RY ( 3) C 8 0.00094 0.44667 206. RY ( 4) C 8 0.00050 2.19757 207. RY ( 5) C 8 0.00044 2.22973 208. RY ( 6) C 8 0.00023 2.86729 209. RY ( 7) C 8 0.00009 2.28812 210. RY ( 8) C 8 0.00006 1.77587 211. RY ( 9) C 8 0.00004 1.97330 212. RY (10) C 8 0.00002 2.88833 213. RY (11) C 8 0.00001 2.22083 214. RY (12) C 8 0.00001 1.44665 215. RY (13) C 8 0.00001 5.03848 216. RY (14) C 8 0.00000 2.75892 217. RY (15) C 8 0.00000 1.98219 218. RY (16) C 8 0.00000 2.68227 219. RY (17) C 8 0.00000 5.41425 220. RY (18) C 8 0.00000 3.24921 221. RY (19) C 8 0.00000 8.09909 222. RY (20) C 8 0.00000 1.91387 223. RY (21) C 8 0.00000 5.64111 224. RY (22) C 8 0.00000 2.50744 225. RY ( 1) H 9 0.00130 0.73918 226. RY ( 2) H 9 0.00025 2.67341 227. RY ( 3) H 9 0.00013 1.82334 228. RY ( 4) H 9 0.00006 2.21097 229. RY ( 5) H 9 0.00004 2.21459 230. RY ( 1) H 10 0.00122 0.85263 231. RY ( 2) H 10 0.00017 2.52099 232. RY ( 3) H 10 0.00013 1.80407 233. RY ( 4) H 10 0.00004 2.19906 234. RY ( 5) H 10 0.00002 2.26406 235. RY ( 1) H 11 0.00095 0.98555 236. RY ( 2) H 11 0.00014 2.07006 237. RY ( 3) H 11 0.00014 2.14351 238. RY ( 4) H 11 0.00004 2.19974 239. RY ( 5) H 11 0.00002 2.25636 240. RY ( 1) H 12 0.00122 0.85263 241. RY ( 2) H 12 0.00017 2.52099 242. RY ( 3) H 12 0.00013 1.80407 243. RY ( 4) H 12 0.00004 2.19906 244. RY ( 5) H 12 0.00002 2.26406 245. RY ( 1) H 13 0.00130 0.73918 246. RY ( 2) H 13 0.00025 2.67341 247. RY ( 3) H 13 0.00013 1.82334 248. RY ( 4) H 13 0.00006 2.21097 249. RY ( 5) H 13 0.00004 2.21459 250. RY ( 1) H 14 0.00049 0.43943 251. RY ( 2) H 14 0.00006 1.86504 252. RY ( 3) H 14 0.00006 2.28982 253. RY ( 4) H 14 0.00004 2.46155 254. RY ( 5) H 14 0.00001 2.11946 255. RY ( 1) H 15 0.00139 0.45386 256. RY ( 2) H 15 0.00009 2.07913 257. RY ( 3) H 15 0.00006 2.11143 258. RY ( 4) H 15 0.00004 2.33930 259. RY ( 5) H 15 0.00002 2.21284 260. RY ( 1) H 16 0.00139 0.45386 261. RY ( 2) H 16 0.00009 2.07913 262. RY ( 3) H 16 0.00006 2.11143 263. RY ( 4) H 16 0.00004 2.33930 264. RY ( 5) H 16 0.00002 2.21284 ------------------------------- Total Lewis 56.59086 ( 97.5704%) Valence non-Lewis 1.31269 ( 2.2633%) Rydberg non-Lewis 0.09645 ( 0.1663%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 3 2 END BOND S 1 2 D 1 8 S 1 9 S 2 3 D 2 5 S 3 4 S 4 14 S 4 15 S 4 16 S 5 6 S 5 13 D 6 7 S 6 12 S 7 8 S 7 11 S 8 10 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3808326 words of 99778352 available 38 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 38 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Reference 1: rho*=1.40914, f(w)=0.97222 converged after 71 iterations Reference 2: rho*=1.40914, f(w)=0.97222 converged after 71 iterations Multi-ref( 2): D(W)=0.03775, F(W)=0.00000 did not converge after**** iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.50000 1.40914 0.05205 0.97222 0.98168 0.98168 2 0.50000 1.40914 0.05205 0.97222 0.98168 0.98168 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 2 0 0 0 0 0 1 1 0 0 0 0 0 0 0 2. C 2 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 3. O 0 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 5. C 0 1 0 0 0 2 0 0 0 0 0 0 1 0 0 0 6. C 0 0 0 0 2 0 1 0 0 0 0 1 0 0 0 0 7. C 0 0 0 0 0 1 0 2 0 0 1 0 0 0 0 0 8. C 1 0 0 0 0 0 2 0 0 1 0 0 0 0 0 0 9. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 14. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 15. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 16. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 35.28 2* 35.28 ( C 1- C 2), C 1- C 8, C 2- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8) 3 2.41 ( C 1- C 2), C 1- C 8, ( C 7- C 8), C 7 4 1.89 ( C 1- C 2), C 2- C 5, ( C 5- C 6), C 6 5 1.89 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 6 1.88 ( C 1- C 2), C 2- C 5, ( C 5- C 6), C 1 7 1.88 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5 8 (2) 1.41 ( C 1- C 2), C 2- O 3, C 1, ( O 3) 9 (2) 1.41 ( C 1- C 2), C 1- C 8, C 2- O 3, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 3), C 5 10 0.85 ( C 1- C 2), C 1- C 8, ( C 7- C 8), C 2 11 0.55 O 3- C 4, ( C 4- H 15), ( O 3), H 15 12 0.55 O 3- C 4, ( C 4- H 16), ( O 3), H 16 13 0.55 ( C 1- C 2), C 1- C 8, C 2- C 5, O 3- C 4, ( C 4- H 15), ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 3), H 15 14 0.55 ( C 1- C 2), C 1- C 8, C 2- C 5, O 3- C 4, ( C 4- H 16), ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 3), H 16 15 0.41 ( C 1- C 2), C 2- O 3, ( O 3- C 4), C 1 16 0.41 ( C 1- C 2), C 1- C 8, C 2- O 3, ( O 3- C 4), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5 17 0.30 O 3- C 4, ( C 4- H 14), ( O 3), H 14 18 0.30 ( C 1- C 2), C 1- C 8, C 2- C 5, O 3- C 4, ( C 4- H 14), ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 3), H 14 19 0.26 ( C 1- C 2), C 2- O 3, ( O 3- C 4), C 4 20 0.26 ( C 1- C 2), C 1- C 8, C 2- O 3, ( O 3- C 4), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 4 21 0.25 C 2- O 3, ( C 2- C 5), ( O 3), C 5 22 0.25 ( C 1- C 2), ( C 1- C 2), C 1- C 8, C 2- O 3, C 2- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 1, ( O 3) 23 0.22 C 6- C 7, ( C 6- H 12), ( C 7- C 8), C 8 24 0.22 ( C 6- C 7), C 7- C 8, ( C 8- H 10), C 6 25 0.22 ( C 1- C 2), C 1- C 8, C 2- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 12), ( C 7- C 8), ( C 7- C 8), C 8 26 0.22 ( C 1- C 2), C 1- C 8, C 2- C 5, ( C 5- C 6), ( C 8- H 10), C 6 27 0.22 ( C 1- C 8), C 7- C 8, ( C 7- H 11), C 1 28 0.22 ( C 5- C 6), C 6- C 7, ( C 7- H 11), C 5 29 0.22 ( C 1- C 2), C 2- C 5, ( C 5- C 6), C 6- C 7, ( C 7- H 11), C 1 30 0.22 ( C 1- C 2), C 1- C 8, C 2- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 11), C 5 31 0.21 ( C 6- C 7), C 7- C 8, ( C 8- H 10), H 10 32 0.21 C 6- C 7, ( C 6- H 12), ( C 7- C 8), H 12 33 0.21 ( C 1- C 2), C 1- C 8, C 2- C 5, ( C 5- C 6), ( C 8- H 10), H 10 34 0.21 ( C 1- C 2), C 1- C 8, C 2- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 12), ( C 7- C 8), ( C 7- C 8), H 12 35 0.21 C 1- C 2, ( C 1- H 9), ( C 2- O 3), O 3 36 0.21 ( C 2- O 3), C 2- C 5, ( C 5- H 13), O 3 37 0.21 C 1- C 8, ( C 1- H 9), ( C 2- O 3), C 2- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 3 38 0.21 ( C 1- C 2), C 1- C 8, ( C 2- O 3), C 2- C 5, C 2- C 5, ( C 5- C 6), ( C 5- H 13), C 6- C 7, ( C 7- C 8), O 3 39 0.21 ( C 1- C 8), C 7- C 8, ( C 7- H 11), H 11 40 0.21 ( C 5- C 6), C 6- C 7, ( C 7- H 11), H 11 41 0.21 ( C 1- C 2), C 2- C 5, ( C 5- C 6), C 6- C 7, ( C 7- H 11), H 11 42 0.21 ( C 1- C 2), C 1- C 8, C 2- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 11), H 11 43 0.20 C 5- C 6, ( C 5- H 13), ( C 6- C 7), H 13 44 0.20 C 1- C 8, ( C 1- H 9), ( C 7- C 8), H 9 45 0.20 ( C 1- C 2), C 1- C 8, C 2- C 5, ( C 5- H 13), ( C 7- C 8), H 13 46 0.20 ( C 1- C 2), C 1- C 8, C 1- C 8, ( C 1- H 9), C 2- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), H 9 47 0.20 ( C 2- C 5), C 5- C 6, ( C 6- H 12), C 2 48 0.20 ( C 1- C 2), ( C 1- C 2), C 1- C 8, C 1- C 8, C 2- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 10), C 2 49 0.20 ( C 1- C 2), C 1- C 8, ( C 8- H 10), C 2 50 0.20 ( C 1- C 2), C 1- C 8, C 6- C 7, ( C 6- H 12), ( C 7- C 8), C 2 51 0.19 ( C 1- C 2), C 1- C 8, ( C 8- H 10), H 10 52 0.19 ( C 2- C 5), C 5- C 6, ( C 6- H 12), H 12 53 0.19 ( C 1- C 2), ( C 1- C 2), C 1- C 8, C 1- C 8, C 2- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 10), H 10 54 0.19 ( C 1- C 2), C 1- C 8, C 6- C 7, ( C 6- H 12), ( C 7- C 8), H 12 55 0.19 ( C 1- C 2), C 2- C 5, ( C 5- H 13), H 13 56 0.19 C 1- C 2, ( C 1- H 9), ( C 2- C 5), H 9 57 0.19 ( C 1- C 2), ( C 1- C 2), C 1- C 8, C 2- C 5, C 2- C 5, ( C 5- C 6), ( C 5- H 13), C 6- C 7, ( C 7- C 8), H 13 58 0.19 C 1- C 8, ( C 1- H 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 9 59 0.15 C 1- C 2, ( C 1- H 9), ( C 2- C 5), C 5 60 0.15 ( C 1- C 2), ( C 1- C 2), C 1- C 8, C 2- C 5, C 2- C 5, ( C 5- C 6), ( C 5- H 13), C 6- C 7, ( C 7- C 8), C 1 61 0.15 ( C 1- C 2), C 2- C 5, ( C 5- H 13), C 1 62 0.15 C 1- C 8, ( C 1- H 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5 63 0.13 ( C 2- O 3), O 3- C 4, ( C 4- H 14), C 2 64 0.13 ( C 1- C 2), C 1- C 8, ( C 2- O 3), C 2- C 5, O 3- C 4, ( C 4- H 14), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 2 65 0.13 C 1- C 2, ( C 1- C 8), ( C 2- O 3), O 3 66 0.13 ( C 2- O 3), C 2- C 5, ( C 5- C 6), O 3 67 0.13 ( C 2- O 3), C 2- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 3 68 0.13 ( C 1- C 2), C 1- C 8, ( C 2- O 3), C 2- C 5, C 2- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 3 69 0.12 ( C 1- C 2), ( C 1- C 8), C 1, C 2 70 0.12 ( C 1- C 2), C 1- C 8, ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 2, C 5 71 0.12 ( C 2- C 5), ( C 5- C 6), C 2, C 5 72 0.12 ( C 1- C 2), ( C 1- C 2), C 2- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 1, C 2 73 0.12 C 1- C 8, ( C 1- H 9), ( C 7- C 8), C 7 74 0.12 C 5- C 6, ( C 5- H 13), ( C 6- C 7), C 7 75 0.12 ( C 1- C 2), C 1- C 8, C 1- C 8, ( C 1- H 9), C 2- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 7 76 0.12 ( C 1- C 2), C 1- C 8, C 2- C 5, ( C 5- H 13), ( C 7- C 8), C 7 77 0.10 C 1- C 2, ( C 1- C 8), ( C 2- O 3), C 8 78 0.10 ( C 2- O 3), C 2- C 5, ( C 5- C 6), C 6 79 0.10 ( C 1- C 2), C 1- C 8, ( C 2- O 3), C 2- C 5, C 2- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 6 80 0.10 ( C 2- O 3), C 2- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 81-100 1.01 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0524 1.4550 0.0000 0.0000 0.0000 0.0000 0.0000 1.4741 0.9826 c --- 1.4175 0.0000 0.0000 0.0000 0.0000 0.0000 1.4327 0.7697 i --- 0.0375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0413 0.2129 2. C t 1.4550 0.0267 1.0266 0.0000 1.4550 0.0000 0.0000 0.0000 0.0000 c 1.4175 --- 0.6396 0.0000 1.4175 0.0000 0.0000 0.0000 0.0000 i 0.0375 --- 0.3870 0.0000 0.0375 0.0000 0.0000 0.0000 0.0000 3. O t 0.0000 1.0266 1.9523 1.0171 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6396 --- 0.6261 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.3870 --- 0.3910 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0171 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6261 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.3910 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 1.4550 0.0000 0.0000 0.0524 1.4741 0.0000 0.0000 0.0000 c 0.0000 1.4175 0.0000 0.0000 --- 1.4327 0.0000 0.0000 0.0000 i 0.0000 0.0375 0.0000 0.0000 --- 0.0413 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4741 0.0290 1.4827 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.4327 --- 1.4370 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0413 --- 0.0457 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4827 0.0329 1.4827 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4370 --- 1.4370 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0457 --- 0.0457 0.0000 8. C t 1.4741 0.0000 0.0000 0.0000 0.0000 0.0000 1.4827 0.0290 0.0000 c 1.4327 0.0000 0.0000 0.0000 0.0000 0.0000 1.4370 --- 0.0000 i 0.0413 0.0000 0.0000 0.0000 0.0000 0.0000 0.0457 --- 0.0000 9. H t 0.9826 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 c 0.7697 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9836 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7786 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2050 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9830 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7780 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2050 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9836 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7786 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2050 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.9826 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7697 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2129 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.8048 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1866 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.9890 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.8141 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1749 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.9890 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.8141 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1749 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.9913 0.9890 0.9890 c 0.0000 0.0000 0.0000 0.0000 0.8048 0.8141 0.8141 i 0.0000 0.0000 0.0000 0.0000 0.1866 0.1749 0.1749 5. C t 0.0000 0.0000 0.0000 0.9826 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7697 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2129 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.9836 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7786 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2050 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.9830 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7780 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2050 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0081 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 11. H t 0.0000 0.0082 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 12. H t 0.0000 0.0000 0.0081 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 13. H t 0.0000 0.0000 0.0000 0.0078 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 14. H t 0.0000 0.0000 0.0000 0.0000 0.0060 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 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0110 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 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0110 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 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9116 3.6200 0.2917 2. C 3.9366 3.4746 0.4620 3. O 2.0436 1.2656 0.7780 4. C 3.9864 3.0590 0.9274 5. C 3.9116 3.6200 0.2917 6. C 3.9404 3.6483 0.2921 7. C 3.9485 3.6521 0.2964 8. C 3.9404 3.6483 0.2921 9. H 0.9826 0.7697 0.2129 10. H 0.9836 0.7786 0.2050 11. H 0.9830 0.7780 0.2050 12. H 0.9836 0.7786 0.2050 13. H 0.9826 0.7697 0.2129 14. H 0.9913 0.8048 0.1866 15. H 0.9890 0.8141 0.1749 16. H 0.9890 0.8141 0.1749 $NRTSTR STR ! Wgt = 35.28% LONE 3 2 END BOND D 1 2 S 1 8 S 1 9 S 2 3 S 2 5 S 3 4 S 4 14 S 4 15 S 4 16 D 5 6 S 5 13 S 6 7 S 6 12 D 7 8 S 7 11 S 8 10 END END STR ! Wgt = 35.28% LONE 3 2 END BOND S 1 2 D 1 8 S 1 9 S 2 3 D 2 5 S 3 4 S 4 14 S 4 15 S 4 16 S 5 6 S 5 13 D 6 7 S 6 12 S 7 8 S 7 11 S 8 10 END END $END Maximum scratch memory used by NBO was 4235499 words (32.31 MB) Maximum scratch memory used by G09NBO was 386948 words (2.95 MB) Read Unf file /scratch/webmo-13362/200451/Gau-15042.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Anisole (90 °) NAtoms= 16 NBasis= 264 NBsUse= 264 ICharg= 0 Multip= 1 NE= 58 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 16 LenBuf= 4000 N= 16 0 0 0 0 Recovered energy= -346.872468848 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-311+G(2d,p)\C7H8O1\ZDANOVSKAIA\14-Jan -2018\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Co nnectivity\\Anisole (90 °)\\0,1\C\C,1,1.391938934\O,2,1.380941442,1,1 19.8227392\C,3,1.427043949,2,114.5942171,1,91.33520008,0\C,2,1.3919389 34,1,120.3002666,3,-177.3166777,0\C,5,1.390978932,2,119.6971338,4,145. 1023799,0\C,6,1.39179285,5,120.2968311,4,45.13738367,0\C,1,1.390978932 ,2,119.6971338,7,-0.00100443,0\H,1,1.083413812,2,119.1883128,8,-179.12 75505,0\H,8,1.083709876,1,119.6668356,7,-179.6143959,0\H,7,1.083220665 ,6,120.1436875,8,179.5589249,0\H,6,1.083709876,5,119.6668356,7,179.614 3959,0\H,5,1.083413812,2,119.1883128,6,179.1275505,0\H,4,1.088985169,3 ,106.5496506,13,122.6437367,0\H,4,1.094904997,3,111.0888165,14,119.134 5311,0\H,4,1.094904997,3,111.0888165,14,-119.1345311,0\\Version=EM64L- G09RevD.01\State=1-A'\HF=-346.8724688\RMSD=2.607e-09\Dipole=-0.1012998 ,0.5033761,-0.0445448\Quadrupole=1.5327835,-3.3864037,1.8536202,2.6381 432,-0.1369283,1.3703729\PG=CS [SG(C3H2O1),X(C4H6)]\\@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 5 minutes 40.1 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 14 18:51:43 2018.