Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200466/Gau-20125.inp" -scrdir="/scratch/webmo-13362/200466/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20126. 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 1.39185 B2 1.38123 B3 1.42708 B4 1.39185 B5 1.39111 B6 1.39172 B7 1.39111 B8 1.0834 B9 1.08372 B10 1.08323 B11 1.08372 B12 1.0834 B13 1.08894 B14 1.09491 B15 1.09491 A1 119.8138 A2 114.57209 A3 120.31887 A4 119.68608 A5 120.29465 A6 119.68608 A7 119.19595 A8 119.65115 A9 120.13977 A10 119.65115 A11 119.19595 A12 106.54229 A13 111.09613 A14 111.09613 D1 -91.32616 D2 177.3341 D3 -145.08407 D4 -45.14795 D5 0.00293 D6 179.11993 D7 179.62145 D8 -179.56391 D9 -179.62145 D10 -179.11993 D11 -122.64893 D12 119.17495 D13 -119.17495 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 1.391846 3 8 0 1.198418 0.000000 2.078570 4 6 0 1.698376 -1.297498 2.399678 5 6 0 -1.200182 0.055883 2.094467 6 6 0 -2.403873 0.107637 1.399021 7 6 0 -2.411343 0.103581 0.007322 8 6 0 -1.207416 0.051927 -0.688945 9 1 0 0.945397 -0.026119 -0.528478 10 1 0 -1.206495 0.058212 -1.772650 11 1 0 -3.349921 0.147594 -0.531681 12 1 0 -3.337736 0.157448 1.946630 13 1 0 -1.178227 0.072762 3.177509 14 1 0 2.635677 -1.145427 2.932717 15 1 0 0.997789 -1.842185 3.041023 16 1 0 1.884458 -1.883471 1.493676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391846 0.000000 3 O 2.399304 1.381230 0.000000 4 C 3.213477 2.362987 1.427084 0.000000 5 C 2.414612 1.391846 2.399304 3.213477 0.000000 6 C 2.783424 2.406293 3.667407 4.450188 1.391113 7 C 2.413578 2.782483 4.163073 4.957437 2.413578 8 C 1.391113 2.406293 3.667407 4.450188 2.783424 9 H 1.083396 2.140585 2.619428 3.279860 3.389701 10 H 2.145066 3.387190 4.540803 5.261610 3.867122 11 H 3.395061 3.865710 5.246197 6.013856 3.395061 12 H 3.867122 3.387190 4.540803 5.261610 2.145066 13 H 3.389701 2.140585 2.619428 3.279860 1.083396 14 H 4.106048 3.260840 2.026643 1.088940 4.106048 15 H 3.692838 2.666273 2.088113 1.094911 3.054458 16 H 3.054458 2.666273 2.088113 1.094911 3.692838 6 7 8 9 10 6 C 0.000000 7 C 1.391725 0.000000 8 C 2.407118 1.391725 0.000000 9 H 3.866621 3.401707 2.160195 0.000000 10 H 3.390524 2.149888 1.083723 2.487109 0.000000 11 H 2.150398 1.083231 2.150398 4.298830 2.478360 12 H 1.083723 2.149888 3.390524 4.950261 4.287782 13 H 2.160195 3.401707 3.866621 4.272458 4.950261 14 H 5.414745 5.965767 5.414745 4.011206 6.192860 15 H 4.250798 4.961001 4.728980 4.005270 5.625107 16 H 4.728980 4.961001 4.250798 2.901844 4.898266 11 12 13 14 15 11 H 0.000000 12 H 2.478360 0.000000 13 H 4.298830 2.487109 0.000000 14 H 7.035719 6.192860 4.011206 0.000000 15 H 5.968754 4.898266 2.901844 1.783222 0.000000 16 H 5.968754 5.625107 4.005270 1.783222 1.783864 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 0.199492 -0.181925 1.207306 2 6 0 0.197357 0.510638 0.000000 3 8 0 0.248843 1.890908 0.000000 4 6 0 -1.025980 2.532309 0.000000 5 6 0 0.199492 -0.181925 -1.207306 6 6 0 0.199492 -1.573033 -1.203559 7 6 0 0.197247 -2.271845 0.000000 8 6 0 0.199492 -1.573033 1.203559 9 1 0 0.215656 0.375379 2.136229 10 1 0 0.207474 -2.111705 2.143891 11 1 0 0.200897 -3.355070 0.000000 12 1 0 0.207474 -2.111705 -2.143891 13 1 0 0.215656 0.375379 -2.136229 14 1 0 -0.833781 3.604153 0.000000 15 1 0 -1.601841 2.264593 -0.891932 16 1 0 -1.601841 2.264593 0.891932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8434776 1.5507405 1.2597292 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 345.7518703098 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) = -346.872469092 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 -- -19.14058 -10.22954 -10.22089 -10.17948 -10.17945 Alpha occ. eigenvalues -- -10.17566 -10.17566 -10.17522 -1.05540 -0.86007 Alpha occ. eigenvalues -- -0.75609 -0.75578 -0.69270 -0.61893 -0.59723 Alpha occ. eigenvalues -- -0.53493 -0.49172 -0.48191 -0.46429 -0.44809 Alpha occ. eigenvalues -- -0.43760 -0.42860 -0.38372 -0.36981 -0.36036 Alpha occ. eigenvalues -- -0.34599 -0.28058 -0.26201 -0.24988 Alpha virt. eigenvalues -- -0.01936 -0.01414 0.00280 0.01625 0.02202 Alpha virt. eigenvalues -- 0.03416 0.04255 0.04494 0.04762 0.06181 Alpha virt. eigenvalues -- 0.07250 0.07494 0.08791 0.08990 0.10862 Alpha virt. eigenvalues -- 0.12061 0.12253 0.12352 0.12789 0.14357 Alpha virt. eigenvalues -- 0.14548 0.15093 0.15999 0.16001 0.17175 Alpha virt. eigenvalues -- 0.17543 0.17666 0.19804 0.20003 0.20107 Alpha virt. eigenvalues -- 0.20548 0.20681 0.21682 0.22338 0.22882 Alpha virt. eigenvalues -- 0.23370 0.23998 0.24119 0.26197 0.26303 Alpha virt. eigenvalues -- 0.27522 0.30095 0.31764 0.33118 0.33943 Alpha virt. eigenvalues -- 0.33963 0.35285 0.36417 0.38290 0.43004 Alpha virt. eigenvalues -- 0.44272 0.45142 0.47470 0.48930 0.50453 Alpha virt. eigenvalues -- 0.50910 0.50990 0.51937 0.51946 0.54759 Alpha virt. eigenvalues -- 0.54851 0.56670 0.57134 0.58494 0.59248 Alpha virt. eigenvalues -- 0.61070 0.61788 0.63225 0.63344 0.64252 Alpha virt. eigenvalues -- 0.64430 0.65338 0.67843 0.69259 0.70174 Alpha virt. eigenvalues -- 0.71059 0.74588 0.75239 0.76288 0.76552 Alpha virt. eigenvalues -- 0.77431 0.77596 0.80107 0.81117 0.82820 Alpha virt. eigenvalues -- 0.83103 0.84189 0.84273 0.87016 0.88437 Alpha virt. eigenvalues -- 0.89477 0.91310 1.00039 1.00459 1.02085 Alpha virt. eigenvalues -- 1.07609 1.10004 1.11082 1.13563 1.13815 Alpha virt. eigenvalues -- 1.14534 1.17801 1.23221 1.24088 1.25673 Alpha virt. eigenvalues -- 1.25999 1.26532 1.29853 1.31278 1.32307 Alpha virt. eigenvalues -- 1.33351 1.33736 1.35502 1.35646 1.39171 Alpha virt. eigenvalues -- 1.44430 1.48136 1.50563 1.51753 1.53651 Alpha virt. eigenvalues -- 1.54460 1.56256 1.58355 1.63911 1.64470 Alpha virt. eigenvalues -- 1.67501 1.68582 1.74922 1.77882 1.79721 Alpha virt. eigenvalues -- 1.87029 1.90883 1.90894 1.96047 1.99546 Alpha virt. eigenvalues -- 2.03639 2.04428 2.18169 2.18762 2.19941 Alpha virt. eigenvalues -- 2.22814 2.25517 2.30291 2.32201 2.33732 Alpha virt. eigenvalues -- 2.33775 2.37010 2.40578 2.49615 2.61146 Alpha virt. eigenvalues -- 2.62807 2.64523 2.65345 2.66659 2.68735 Alpha virt. eigenvalues -- 2.69707 2.74524 2.75025 2.76269 2.77498 Alpha virt. eigenvalues -- 2.83977 2.84075 2.86585 2.88014 2.89350 Alpha virt. eigenvalues -- 2.94793 2.98137 3.03034 3.05341 3.11224 Alpha virt. eigenvalues -- 3.11717 3.15047 3.15491 3.19327 3.20438 Alpha virt. eigenvalues -- 3.23784 3.26572 3.28630 3.29627 3.30075 Alpha virt. eigenvalues -- 3.30899 3.34521 3.39189 3.39544 3.41659 Alpha virt. eigenvalues -- 3.42875 3.45615 3.46396 3.47521 3.53742 Alpha virt. eigenvalues -- 3.56424 3.57466 3.57692 3.60212 3.62249 Alpha virt. eigenvalues -- 3.62502 3.63563 3.70504 3.74374 3.76107 Alpha virt. eigenvalues -- 3.76428 3.82100 3.82652 3.86299 3.88514 Alpha virt. eigenvalues -- 3.88972 3.93838 3.95651 3.96868 4.01267 Alpha virt. eigenvalues -- 4.16382 4.18092 4.23379 4.45042 4.52432 Alpha virt. eigenvalues -- 4.62690 4.79998 4.82115 5.18452 5.37331 Alpha virt. eigenvalues -- 5.40709 5.82769 7.01749 7.04155 7.19347 Alpha virt. eigenvalues -- 7.29470 7.51985 23.61654 23.95596 23.99538 Alpha virt. eigenvalues -- 24.03289 24.09766 24.10796 24.14581 50.01081 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14058 -10.22954 -10.22089 -10.17948 -10.17945 1 1 C 1S -0.00001 0.00293 0.00002 0.02805 -0.03207 2 2S 0.00006 0.00251 -0.00001 0.02327 -0.02630 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 0.00030 0.00057 0.00004 -0.00346 7 3PX -0.00002 0.00006 -0.00012 0.00001 -0.00003 8 3PY -0.00041 -0.00212 0.00050 0.00231 -0.00154 9 3PZ 0.00022 0.00231 -0.00013 0.00058 0.00139 10 4S 0.00877 0.00029 -0.00048 0.00000 -0.00141 11 4PX -0.00003 -0.00014 0.00068 0.00016 0.00009 12 4PY -0.00608 -0.00475 -0.00265 -0.00043 0.00032 13 4PZ -0.00617 0.00064 0.00030 -0.00433 0.00215 14 5S 0.03023 -0.01030 -0.01676 0.01246 -0.00185 15 5PX -0.00018 0.00067 -0.00125 -0.00038 -0.00015 16 5PY -0.00045 -0.00480 -0.00355 -0.00344 -0.00899 17 5PZ -0.00757 0.00399 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 0.00023 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 0.00224 -0.00813 0.00792 -0.00322 0.00000 38 4PX -0.00006 0.00076 -0.00041 -0.00033 0.00000 39 4PY 0.01858 -0.00148 0.00750 0.00471 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00016 41 5S -0.04605 0.02983 0.04303 -0.00643 0.00000 42 5PX 0.00044 -0.00033 0.00135 0.00046 0.00000 43 5PY 0.00796 -0.00536 0.00214 0.00115 0.00000 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.01590 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 -0.00099 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 -0.00158 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 -0.00402 53 7D+2 -0.00049 0.00225 -0.00157 0.00017 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 -0.00051 0.00029 0.00023 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 64 4S -0.01946 0.00047 -0.00578 -0.00076 0.00000 65 4PX 0.00167 -0.00053 0.00081 -0.00070 0.00000 66 4PY 0.00483 0.00089 0.00219 -0.00004 0.00000 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00128 68 5S -0.00191 0.00533 0.00434 0.00176 0.00000 69 5PX -0.00021 -0.00049 -0.00672 -0.00065 0.00000 70 5PY 0.00167 -0.00477 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 -0.00071 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 0.00518 -0.01121 -0.00016 0.00000 96 5PX -0.00060 0.00132 -0.00183 0.00015 0.00000 97 5PY 0.00031 -0.00113 0.00216 0.00053 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 0.00027 -0.00087 0.00115 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 0.02805 0.03207 110 2S 0.00006 0.00251 -0.00001 0.02327 0.02630 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 0.00030 0.00057 0.00004 0.00346 115 3PX -0.00002 0.00006 -0.00012 0.00001 0.00003 116 3PY -0.00041 -0.00212 0.00050 0.00231 0.00154 117 3PZ -0.00022 -0.00231 0.00013 -0.00058 0.00139 118 4S 0.00877 0.00029 -0.00048 0.00000 0.00141 119 4PX -0.00003 -0.00014 0.00068 0.00016 -0.00009 120 4PY -0.00608 -0.00475 -0.00265 -0.00043 -0.00032 121 4PZ 0.00617 -0.00064 -0.00030 0.00433 0.00215 122 5S 0.03023 -0.01030 -0.01676 0.01246 0.00185 123 5PX -0.00018 0.00067 -0.00125 -0.00038 0.00015 124 5PY -0.00045 -0.00480 -0.00355 -0.00344 0.00899 125 5PZ 0.00757 -0.00399 -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 0.39520 0.39672 137 2S 0.00000 0.00003 0.00000 0.32525 0.32638 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 -0.00057 0.00204 145 4S -0.00694 0.00034 -0.00132 -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 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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 0.03343 51 7D+1 0.03010 52 7D-1 0.08233 53 7D+2 0.01868 54 7D-2 0.03193 55 3 O 1S 1.08389 56 2S 0.90899 57 2PX 0.30156 58 2PY 0.27498 59 2PZ 0.40092 60 3S 0.98628 61 3PX 0.65158 62 3PY 0.60960 63 3PZ 0.79973 64 4S 0.91192 65 4PX 0.47624 66 4PY 0.40299 67 4PZ 0.63214 68 5S -0.01123 69 5PX -0.02073 70 5PY -0.03548 71 5PZ -0.00806 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 0.00999 82 4 C 1S 1.10334 83 2S 0.88529 84 2PX 0.18191 85 2PY 0.22324 86 2PZ 0.23432 87 3S 0.75916 88 3PX 0.41553 89 3PY 0.48460 90 3PZ 0.51150 91 4S 0.41868 92 4PX 0.16457 93 4PY 0.27759 94 4PZ 0.32502 95 5S 0.04518 96 5PX 0.00049 97 5PY 0.02166 98 5PZ 0.00713 99 6D 0 0.00363 100 6D+1 0.00600 101 6D-1 0.00093 102 6D+2 0.00491 103 6D-2 0.00417 104 7D 0 0.00618 105 7D+1 0.03053 106 7D-1 0.00635 107 7D+2 0.02021 108 7D-2 0.01256 109 5 C 1S 1.10324 110 2S 0.88513 111 2PX 0.17702 112 2PY 0.24319 113 2PZ 0.23653 114 3S 0.77711 115 3PX 0.43039 116 3PY 0.52822 117 3PZ 0.51025 118 4S 0.38894 119 4PX 0.35541 120 4PY 0.20132 121 4PZ 0.21754 122 5S -0.07416 123 5PX 0.03253 124 5PY -0.07976 125 5PZ 0.03247 126 6D 0 0.00390 127 6D+1 0.00103 128 6D-1 0.00562 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 0.24179 140 2PZ 0.23925 141 3S 0.77984 142 3PX 0.41964 143 3PY 0.52654 144 3PZ 0.51663 145 4S 0.36603 146 4PX 0.34286 147 4PY 0.16893 148 4PZ 0.19347 149 5S 0.00799 150 5PX 0.02433 151 5PY -0.01262 152 5PZ -0.00338 153 6D 0 0.00440 154 6D+1 0.00102 155 6D-1 0.00542 156 6D+2 0.00288 157 6D-2 0.00172 158 7D 0 0.01164 159 7D+1 0.01019 160 7D-1 0.02023 161 7D+2 0.00744 162 7D-2 0.02213 163 7 C 1S 1.10324 164 2S 0.88525 165 2PX 0.17459 166 2PY 0.23591 167 2PZ 0.24377 168 3S 0.77705 169 3PX 0.42706 170 3PY 0.50842 171 3PZ 0.53083 172 4S 0.37436 173 4PX 0.35056 174 4PY 0.21354 175 4PZ 0.15570 176 5S 0.03505 177 5PX 0.02338 178 5PY 0.01951 179 5PZ -0.01496 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 0.02551 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 0.24179 194 2PZ 0.23925 195 3S 0.77984 196 3PX 0.41964 197 3PY 0.52654 198 3PZ 0.51663 199 4S 0.36603 200 4PX 0.34286 201 4PY 0.16893 202 4PZ 0.19347 203 5S 0.00799 204 5PX 0.02433 205 5PY -0.01262 206 5PZ -0.00338 207 6D 0 0.00440 208 6D+1 0.00102 209 6D-1 0.00542 210 6D+2 0.00288 211 6D-2 0.00172 212 7D 0 0.01164 213 7D+1 0.01019 214 7D-1 0.02023 215 7D+2 0.00744 216 7D-2 0.02213 217 9 H 1S 0.27921 218 2S 0.52105 219 3S 0.08146 220 4PX 0.00627 221 4PY 0.00743 222 4PZ 0.01389 223 10 H 1S 0.28079 224 2S 0.52632 225 3S 0.08123 226 4PX 0.00621 227 4PY 0.00697 228 4PZ 0.01429 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 0.28079 236 2S 0.52632 237 3S 0.08123 238 4PX 0.00621 239 4PY 0.00697 240 4PZ 0.01429 241 13 H 1S 0.27921 242 2S 0.52105 243 3S 0.08146 244 4PX 0.00627 245 4PY 0.00743 246 4PZ 0.01389 247 14 H 1S 0.28244 248 2S 0.49336 249 3S 0.07628 250 4PX 0.00275 251 4PY 0.01511 252 4PZ 0.00504 253 15 H 1S 0.28166 254 2S 0.49558 255 3S 0.08235 256 4PX 0.00673 257 4PY 0.00458 258 4PZ 0.01177 259 16 H 1S 0.28166 260 2S 0.49558 261 3S 0.08235 262 4PX 0.00673 263 4PY 0.00458 264 4PZ 0.01177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.408647 -0.342378 -0.315625 0.023796 -1.351973 -0.278072 2 C -0.342378 6.249085 0.665772 -0.124528 -0.342378 0.220652 3 O -0.315625 0.665772 8.309631 0.188121 -0.315625 0.019060 4 C 0.023796 -0.124528 0.188121 4.825753 0.023796 -0.016378 5 C -1.351973 -0.342378 -0.315625 0.023796 7.408647 0.176193 6 C -0.278072 0.220652 0.019060 -0.016378 0.176193 5.178082 7 C 0.252989 -0.474261 -0.032388 0.013324 0.252989 0.293168 8 C 0.176193 0.220652 0.019060 -0.016378 -0.278072 0.175696 9 H 0.455268 -0.091695 0.003060 -0.000421 0.036527 -0.014738 10 H -0.049323 0.017687 -0.000715 0.000304 -0.017287 0.030535 11 H 0.027185 -0.005487 0.000189 -0.000010 0.027185 -0.072412 12 H -0.017287 0.017687 -0.000715 0.000304 -0.049323 0.424211 13 H 0.036527 -0.091695 0.003060 -0.000421 0.455268 -0.075672 14 H -0.002203 0.014749 -0.049128 0.408638 -0.002203 -0.000117 15 H -0.032405 -0.023993 -0.044699 0.414403 0.060154 -0.004255 16 H 0.060154 -0.023993 -0.044699 0.414403 -0.032405 0.001925 7 8 9 10 11 12 1 C 0.252989 0.176193 0.455268 -0.049323 0.027185 -0.017287 2 C -0.474261 0.220652 -0.091695 0.017687 -0.005487 0.017687 3 O -0.032388 0.019060 0.003060 -0.000715 0.000189 -0.000715 4 C 0.013324 -0.016378 -0.000421 0.000304 -0.000010 0.000304 5 C 0.252989 -0.278072 0.036527 -0.017287 0.027185 -0.049323 6 C 0.293168 0.175696 -0.014738 0.030535 -0.072412 0.424211 7 C 5.178468 0.293168 0.029761 -0.072052 0.432245 -0.072052 8 C 0.293168 5.178082 -0.075672 0.424211 -0.072412 0.030535 9 H 0.029761 -0.075672 0.574589 -0.006285 -0.000405 0.000120 10 H -0.072052 0.424211 -0.006285 0.594711 -0.005688 -0.000481 11 H 0.432245 -0.072412 -0.000405 -0.005688 0.592858 -0.005688 12 H -0.072052 0.030535 0.000120 -0.000481 -0.005688 0.594711 13 H 0.029761 -0.014738 -0.000387 0.000120 -0.000405 -0.006285 14 H -0.000186 -0.000117 -0.000322 -0.000002 0.000000 -0.000002 15 H 0.001830 0.001925 0.000417 -0.000014 -0.000001 0.000077 16 H 0.001830 -0.004255 -0.000493 0.000077 -0.000001 -0.000014 13 14 15 16 1 C 0.036527 -0.002203 -0.032405 0.060154 2 C -0.091695 0.014749 -0.023993 -0.023993 3 O 0.003060 -0.049128 -0.044699 -0.044699 4 C -0.000421 0.408638 0.414403 0.414403 5 C 0.455268 -0.002203 0.060154 -0.032405 6 C -0.075672 -0.000117 -0.004255 0.001925 7 C 0.029761 -0.000186 0.001830 0.001830 8 C -0.014738 -0.000117 0.001925 -0.004255 9 H -0.000387 -0.000322 0.000417 -0.000493 10 H 0.000120 -0.000002 -0.000014 0.000077 11 H -0.000405 0.000000 -0.000001 -0.000001 12 H -0.006285 -0.000002 0.000077 -0.000014 13 H 0.574589 -0.000322 -0.000493 0.000417 14 H -0.000322 0.567149 -0.030482 -0.030482 15 H -0.000493 -0.030482 0.587007 -0.046791 16 H 0.000417 -0.030482 -0.046791 0.587007 Mulliken charges: 1 1 C -0.051494 2 C 0.114125 3 O -0.404360 4 C -0.154705 5 C -0.051494 6 C -0.057878 7 C -0.128593 8 C -0.057878 9 H 0.090678 10 H 0.084201 11 H 0.082846 12 H 0.084201 13 H 0.090678 14 H 0.125031 15 H 0.117320 16 H 0.117320 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039184 2 C 0.114125 3 O -0.404360 4 C 0.204966 5 C 0.039184 6 C 0.026324 7 C -0.045747 8 C 0.026324 Electronic spatial extent (au): = 968.8414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2896 Y= -0.2344 Z= 0.0000 Tot= 1.3108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.0084 YY= -43.8712 ZZ= -43.6117 XY= -3.7377 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8446 YY= 2.2925 ZZ= 2.5521 XY= -3.7377 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6254 YYY= 7.4559 ZZZ= 0.0000 XYY= -7.9455 XXY= 8.9188 XXZ= 0.0000 XZZ= 0.5789 YZZ= -0.0432 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -130.8791 YYYY= -806.1720 ZZZZ= -291.9477 XXXY= 75.9941 XXXZ= 0.0000 YYYX= 51.7743 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -176.7611 XXZZ= -79.9831 YYZZ= -191.0280 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 23.0856 N-N= 3.457518703098D+02 E-N=-1.499098405664D+03 KE= 3.454278945657D+02 Symmetry A' KE= 2.579889682443D+02 Symmetry A" KE= 8.743892632139D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.140577 29.128405 2 O -10.229538 15.955603 3 O -10.220891 15.958239 4 O -10.179476 15.952669 5 O -10.179454 15.951696 6 O -10.175664 15.951659 7 O -10.175657 15.952051 8 O -10.175223 15.953400 9 O -1.055398 2.524827 10 O -0.860074 1.541702 11 O -0.756092 1.697744 12 O -0.755778 1.613839 13 O -0.692704 1.642868 14 O -0.618929 1.476137 15 O -0.597233 1.597044 16 O -0.534928 1.281842 17 O -0.491717 1.467985 18 O -0.481906 1.433655 19 O -0.464292 1.434125 20 O -0.448088 1.316617 21 O -0.437598 1.256786 22 O -0.428597 1.242346 23 O -0.383717 1.301772 24 O -0.369812 1.241601 25 O -0.360360 1.427135 26 O -0.345995 1.707565 27 O -0.280585 2.211053 28 O -0.262013 1.155158 29 O -0.249876 1.338425 30 V -0.019362 1.243661 31 V -0.014139 1.325085 32 V 0.002802 0.324477 33 V 0.016250 0.323270 34 V 0.022024 0.259511 35 V 0.034164 0.360869 36 V 0.042551 0.298167 37 V 0.044944 0.269496 38 V 0.047622 0.421010 39 V 0.061809 0.266206 40 V 0.072496 0.331463 41 V 0.074936 0.266336 42 V 0.087910 0.268958 43 V 0.089896 0.448526 44 V 0.108618 0.360628 45 V 0.120612 0.291748 46 V 0.122527 0.598742 47 V 0.123518 0.495447 48 V 0.127894 0.721868 49 V 0.143572 0.343029 50 V 0.145483 0.522726 51 V 0.150927 1.020434 52 V 0.159991 0.430533 53 V 0.160013 0.667693 54 V 0.171751 0.448552 55 V 0.175429 0.456234 56 V 0.176662 0.607210 57 V 0.198041 0.762592 58 V 0.200030 0.785293 59 V 0.201073 0.485679 60 V 0.205477 0.718599 61 V 0.206812 0.645467 62 V 0.216823 1.238036 63 V 0.223380 0.677199 64 V 0.228818 0.891625 65 V 0.233699 0.913512 66 V 0.239977 0.529192 67 V 0.241186 0.667827 68 V 0.261970 0.446006 69 V 0.263028 1.934043 70 V 0.275218 0.692906 71 V 0.300954 1.072824 72 V 0.317638 1.313828 73 V 0.331179 0.741266 74 V 0.339429 1.205337 75 V 0.339632 0.980941 76 V 0.352849 1.378053 77 V 0.364166 1.385105 78 V 0.382900 1.196638 79 V 0.430037 1.111423 80 V 0.442718 0.918488 81 V 0.451418 1.302623 82 V 0.474695 1.306897 83 V 0.489302 1.741511 84 V 0.504528 1.640038 85 V 0.509101 1.323221 86 V 0.509904 1.217697 87 V 0.519373 1.531699 88 V 0.519457 1.391730 89 V 0.547587 1.465750 90 V 0.548512 1.278719 91 V 0.566698 1.564184 92 V 0.571345 1.983309 93 V 0.584941 1.410229 94 V 0.592482 1.377368 95 V 0.610697 1.631164 96 V 0.617876 1.632680 97 V 0.632253 1.741054 98 V 0.633442 1.442885 99 V 0.642521 1.776145 100 V 0.644305 1.708917 101 V 0.653384 1.521390 102 V 0.678430 1.702041 103 V 0.692587 1.626646 104 V 0.701742 1.633164 105 V 0.710595 2.397882 106 V 0.745879 1.529999 107 V 0.752392 1.605523 108 V 0.762884 1.430876 109 V 0.765518 1.626929 110 V 0.774311 2.214756 111 V 0.775964 2.270684 112 V 0.801070 2.058458 113 V 0.811171 1.805421 114 V 0.828200 1.644388 115 V 0.831026 1.700574 116 V 0.841894 1.921303 117 V 0.842727 1.782124 118 V 0.870155 1.631378 119 V 0.884373 1.747084 120 V 0.894773 1.803949 121 V 0.913096 1.582446 122 V 1.000393 1.767920 123 V 1.004591 1.827835 124 V 1.020854 1.712102 125 V 1.076087 1.727200 126 V 1.100039 2.082889 127 V 1.110820 1.764532 128 V 1.135635 1.753035 129 V 1.138151 1.965753 130 V 1.145338 1.972961 131 V 1.178007 2.138368 132 V 1.232208 1.968984 133 V 1.240883 2.219450 134 V 1.256732 2.331336 135 V 1.259986 2.358152 136 V 1.265318 2.102364 137 V 1.298527 2.557845 138 V 1.312784 2.408276 139 V 1.323067 2.711926 140 V 1.333506 2.368002 141 V 1.337359 2.552369 142 V 1.355023 2.220608 143 V 1.356461 2.260241 144 V 1.391712 2.460167 145 V 1.444305 2.099945 146 V 1.481356 2.523545 147 V 1.505631 2.480824 148 V 1.517533 2.569687 149 V 1.536507 2.336014 150 V 1.544598 2.824222 151 V 1.562557 2.779953 152 V 1.583550 2.789602 153 V 1.639110 2.431297 154 V 1.644699 2.633550 155 V 1.675008 2.869432 156 V 1.685824 2.440840 157 V 1.749224 2.888887 158 V 1.778822 2.605660 159 V 1.797206 3.163938 160 V 1.870291 2.687766 161 V 1.908831 2.769811 162 V 1.908940 2.785864 163 V 1.960470 3.245483 164 V 1.995460 2.676786 165 V 2.036389 2.917614 166 V 2.044280 3.016885 167 V 2.181692 3.879301 168 V 2.187622 3.249689 169 V 2.199412 4.287060 170 V 2.228139 4.088730 171 V 2.255172 3.818508 172 V 2.302912 4.077345 173 V 2.322008 3.999305 174 V 2.337321 3.849837 175 V 2.337751 4.121390 176 V 2.370099 4.002234 177 V 2.405776 3.250581 178 V 2.496155 3.844009 179 V 2.611460 3.829394 180 V 2.628066 4.124754 181 V 2.645227 5.627172 182 V 2.653454 4.270650 183 V 2.666587 3.667826 184 V 2.687354 4.014912 185 V 2.697066 4.299323 186 V 2.745244 4.121492 187 V 2.750253 4.117910 188 V 2.762688 4.140688 189 V 2.774978 4.086058 190 V 2.839770 6.216774 191 V 2.840753 6.252469 192 V 2.865849 5.143489 193 V 2.880145 6.184865 194 V 2.893503 5.701959 195 V 2.947926 4.747102 196 V 2.981368 5.321424 197 V 3.030341 5.475329 198 V 3.053407 4.707673 199 V 3.112239 5.289479 200 V 3.117175 6.013262 201 V 3.150469 5.775350 202 V 3.154910 5.162583 203 V 3.193273 5.651936 204 V 3.204375 5.055270 205 V 3.237838 5.373232 206 V 3.265717 5.105131 207 V 3.286297 5.205491 208 V 3.296269 5.023233 209 V 3.300748 4.915940 210 V 3.308987 5.340339 211 V 3.345212 5.771696 212 V 3.391891 6.621805 213 V 3.395443 5.334543 214 V 3.416590 5.177407 215 V 3.428749 5.777596 216 V 3.456153 5.881582 217 V 3.463961 5.468282 218 V 3.475209 6.238012 219 V 3.537421 5.924252 220 V 3.564239 6.514005 221 V 3.574664 6.025125 222 V 3.576920 5.476330 223 V 3.602115 5.442749 224 V 3.622486 5.720410 225 V 3.625016 5.433341 226 V 3.635634 6.583170 227 V 3.705045 5.580590 228 V 3.743744 6.211567 229 V 3.761067 6.202771 230 V 3.764281 5.571371 231 V 3.821004 6.325331 232 V 3.826523 6.038733 233 V 3.862987 6.138378 234 V 3.885143 6.163307 235 V 3.889722 6.396843 236 V 3.938376 6.192578 237 V 3.956512 6.362455 238 V 3.968676 6.051962 239 V 4.012670 5.764515 240 V 4.163818 6.213334 241 V 4.180915 6.209730 242 V 4.233793 6.268423 243 V 4.450421 6.962291 244 V 4.524322 6.815758 245 V 4.626901 7.063167 246 V 4.799985 7.707783 247 V 4.821154 7.666317 248 V 5.184520 10.098810 249 V 5.373311 10.026607 250 V 5.407091 11.642221 251 V 5.827694 12.109649 252 V 7.017492 10.418953 253 V 7.041553 10.459387 254 V 7.193471 10.604461 255 V 7.294696 10.751928 256 V 7.519846 10.972739 257 V 23.616536 60.258810 258 V 23.955964 60.359363 259 V 23.995379 60.349863 260 V 24.032894 60.376985 261 V 24.097658 60.432828 262 V 24.107964 60.444840 263 V 24.145814 60.393147 264 V 50.010808 123.690920 Total kinetic energy from orbitals= 3.454278945657D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/200466/Gau-20126.EIn" output file "/scratch/webmo-13362/200466/Gau-20126.EOu" message file "/scratch/webmo-13362/200466/Gau-20126.EMs" fchk file "/scratch/webmo-13362/200466/Gau-20126.EFC" mat. el file "/scratch/webmo-13362/200466/Gau-20126.EUF" Writing Wrt12E file "/scratch/webmo-13362/200466/Gau-20126.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 -10.17558 2 C 1 s Val( 2s) 0.96022 -0.08962 3 C 1 s Ryd( 3s) 0.00142 1.07261 4 C 1 s Ryd( 4s) 0.00008 1.58208 5 C 1 s Ryd( 5s) 0.00001 20.70268 6 C 1 px Val( 2p) 1.01712 -0.11198 7 C 1 px Ryd( 3p) 0.00140 0.51168 8 C 1 px Ryd( 4p) 0.00046 0.52096 9 C 1 px Ryd( 5p) 0.00001 2.59590 10 C 1 py Val( 2p) 1.09839 -0.02485 11 C 1 py Ryd( 3p) 0.00479 1.04049 12 C 1 py Ryd( 4p) 0.00023 0.97902 13 C 1 py Ryd( 5p) 0.00008 3.15665 14 C 1 pz Val( 2p) 1.14848 -0.04337 15 C 1 pz Ryd( 3p) 0.00495 1.19805 16 C 1 pz Ryd( 4p) 0.00026 0.77423 17 C 1 pz Ryd( 5p) 0.00006 3.32735 18 C 1 dxy Ryd( 3d) 0.00029 1.48574 19 C 1 dxy Ryd( 4d) 0.00009 3.00206 20 C 1 dxz Ryd( 3d) 0.00054 1.48282 21 C 1 dxz Ryd( 4d) 0.00003 2.99629 22 C 1 dyz Ryd( 3d) 0.00090 2.44628 23 C 1 dyz Ryd( 4d) 0.00045 3.73793 24 C 1 dx2y2 Ryd( 3d) 0.00126 2.25185 25 C 1 dx2y2 Ryd( 4d) 0.00012 3.47181 26 C 1 dz2 Ryd( 3d) 0.00104 2.20342 27 C 1 dz2 Ryd( 4d) 0.00018 3.62457 28 C 2 s Cor( 1s) 1.99999 -10.22942 29 C 2 s Val( 2s) 0.83597 -0.06505 30 C 2 s Ryd( 3s) 0.00129 0.91230 31 C 2 s Ryd( 4s) 0.00054 1.04928 32 C 2 s Ryd( 5s) 0.00001 19.26686 33 C 2 px Val( 2p) 0.99461 -0.11580 34 C 2 px Ryd( 3p) 0.00307 0.66768 35 C 2 px Ryd( 4p) 0.00031 0.32106 36 C 2 px Ryd( 5p) 0.00004 2.78194 37 C 2 py Val( 2p) 0.75612 0.00723 38 C 2 py Ryd( 3p) 0.00756 1.29780 39 C 2 py Ryd( 4p) 0.00042 0.74323 40 C 2 py Ryd( 5p) 0.00015 3.45103 41 C 2 pz Val( 2p) 1.08046 -0.01617 42 C 2 pz Ryd( 3p) 0.00291 1.27503 43 C 2 pz Ryd( 5p) 0.00022 0.43597 44 C 2 pz Ryd( 4p) 0.00024 3.10229 45 C 2 dxy Ryd( 3d) 0.00085 2.34755 46 C 2 dxy Ryd( 4d) 0.00038 2.47321 47 C 2 dxz Ryd( 3d) 0.00047 2.22580 48 C 2 dxz Ryd( 4d) 0.00004 2.36749 49 C 2 dyz Ryd( 3d) 0.00168 2.89109 50 C 2 dyz Ryd( 4d) 0.00022 3.51443 51 C 2 dx2y2 Ryd( 3d) 0.00077 2.60596 52 C 2 dx2y2 Ryd( 4d) 0.00032 3.06996 53 C 2 dz2 Ryd( 3d) 0.00094 3.05484 54 C 2 dz2 Ryd( 4d) 0.00050 3.41943 55 O 3 s Cor( 1s) 1.99999 -19.14050 56 O 3 s Val( 2s) 1.60158 -0.70224 57 O 3 s Ryd( 3s) 0.00243 1.56680 58 O 3 s Ryd( 4s) 0.00007 2.16995 59 O 3 s Ryd( 5s) 0.00000 49.17022 60 O 3 px Val( 2p) 1.58305 -0.29937 61 O 3 px Ryd( 3p) 0.00191 0.75190 62 O 3 px Ryd( 4p) 0.00031 0.96068 63 O 3 px Ryd( 5p) 0.00001 4.97391 64 O 3 py Val( 2p) 1.44910 -0.28401 65 O 3 py Ryd( 3p) 0.00319 0.84220 66 O 3 py Ryd( 4p) 0.00056 1.02386 67 O 3 py Ryd( 5p) 0.00001 5.09647 68 O 3 pz Val( 2p) 1.93040 -0.30265 69 O 3 pz Ryd( 3p) 0.00705 0.59219 70 O 3 pz Ryd( 4p) 0.00010 0.97365 71 O 3 pz Ryd( 5p) 0.00000 5.18596 72 O 3 dxy Ryd( 3d) 0.00241 2.02297 73 O 3 dxy Ryd( 4d) 0.00004 7.12517 74 O 3 dxz Ryd( 3d) 0.00164 1.77521 75 O 3 dxz Ryd( 4d) 0.00003 6.95089 76 O 3 dyz Ryd( 3d) 0.00093 2.00467 77 O 3 dyz Ryd( 4d) 0.00005 7.05029 78 O 3 dx2y2 Ryd( 3d) 0.00374 2.28742 79 O 3 dx2y2 Ryd( 4d) 0.00004 7.26132 80 O 3 dz2 Ryd( 3d) 0.00231 1.90529 81 O 3 dz2 Ryd( 4d) 0.00001 6.94203 82 C 4 s Cor( 1s) 1.99999 -10.22077 83 C 4 s Val( 2s) 1.08886 -0.20367 84 C 4 s Ryd( 3s) 0.00184 1.07027 85 C 4 s Ryd( 4s) 0.00006 9.35640 86 C 4 s Ryd( 5s) 0.00002 12.76403 87 C 4 px Val( 2p) 0.81974 -0.06802 88 C 4 px Ryd( 3p) 0.00304 0.73306 89 C 4 px Ryd( 4p) 0.00014 1.52173 90 C 4 px Ryd( 5p) 0.00003 2.12550 91 C 4 py Val( 2p) 1.09143 -0.10275 92 C 4 py Ryd( 3p) 0.00105 0.85160 93 C 4 py Ryd( 4p) 0.00018 1.78646 94 C 4 py Ryd( 5p) 0.00004 2.33074 95 C 4 pz Val( 2p) 1.17808 -0.10723 96 C 4 pz Ryd( 3p) 0.00037 0.70071 97 C 4 pz Ryd( 4p) 0.00022 1.29318 98 C 4 pz Ryd( 5p) 0.00001 1.97893 99 C 4 dxy Ryd( 3d) 0.00127 2.03973 100 C 4 dxy Ryd( 4d) 0.00006 2.95241 101 C 4 dxz Ryd( 3d) 0.00206 2.02870 102 C 4 dxz Ryd( 4d) 0.00001 2.79115 103 C 4 dyz Ryd( 3d) 0.00068 1.75225 104 C 4 dyz Ryd( 4d) 0.00009 2.75555 105 C 4 dx2y2 Ryd( 3d) 0.00148 2.04731 106 C 4 dx2y2 Ryd( 4d) 0.00006 2.90889 107 C 4 dz2 Ryd( 3d) 0.00106 2.07976 108 C 4 dz2 Ryd( 4d) 0.00004 2.98445 109 C 5 s Cor( 1s) 1.99999 -10.17558 110 C 5 s Val( 2s) 0.96022 -0.08962 111 C 5 s Ryd( 3s) 0.00142 1.07261 112 C 5 s Ryd( 4s) 0.00008 1.58208 113 C 5 s Ryd( 5s) 0.00001 20.70268 114 C 5 px Val( 2p) 1.01712 -0.11198 115 C 5 px Ryd( 3p) 0.00140 0.51168 116 C 5 px Ryd( 4p) 0.00046 0.52096 117 C 5 px Ryd( 5p) 0.00001 2.59590 118 C 5 py Val( 2p) 1.09839 -0.02485 119 C 5 py Ryd( 3p) 0.00479 1.04049 120 C 5 py Ryd( 4p) 0.00023 0.97902 121 C 5 py Ryd( 5p) 0.00008 3.15665 122 C 5 pz Val( 2p) 1.14848 -0.04337 123 C 5 pz Ryd( 3p) 0.00495 1.19805 124 C 5 pz Ryd( 4p) 0.00026 0.77423 125 C 5 pz Ryd( 5p) 0.00006 3.32735 126 C 5 dxy Ryd( 3d) 0.00029 1.48574 127 C 5 dxy Ryd( 4d) 0.00009 3.00206 128 C 5 dxz Ryd( 3d) 0.00054 1.48282 129 C 5 dxz Ryd( 4d) 0.00003 2.99629 130 C 5 dyz Ryd( 3d) 0.00090 2.44628 131 C 5 dyz Ryd( 4d) 0.00045 3.73793 132 C 5 dx2y2 Ryd( 3d) 0.00126 2.25185 133 C 5 dx2y2 Ryd( 4d) 0.00012 3.47181 134 C 5 dz2 Ryd( 3d) 0.00104 2.20342 135 C 5 dz2 Ryd( 4d) 0.00018 3.62457 136 C 6 s Cor( 1s) 1.99999 -10.17932 137 C 6 s Val( 2s) 0.95598 -0.09215 138 C 6 s Ryd( 3s) 0.00104 1.19567 139 C 6 s Ryd( 4s) 0.00001 1.92049 140 C 6 s Ryd( 5s) 0.00000 19.16368 141 C 6 px Val( 2p) 0.99345 -0.11088 142 C 6 px Ryd( 3p) 0.00112 0.52091 143 C 6 px Ryd( 4p) 0.00041 0.40493 144 C 6 px Ryd( 5p) 0.00000 2.66390 145 C 6 py Val( 2p) 1.08127 -0.01909 146 C 6 py Ryd( 3p) 0.00420 0.91753 147 C 6 py Ryd( 4p) 0.00025 0.61193 148 C 6 py Ryd( 5p) 0.00010 3.29674 149 C 6 pz Val( 2p) 1.14588 -0.03702 150 C 6 pz Ryd( 3p) 0.00569 1.20707 151 C 6 pz Ryd( 4p) 0.00016 0.51927 152 C 6 pz Ryd( 5p) 0.00006 3.50119 153 C 6 dxy Ryd( 3d) 0.00037 1.63170 154 C 6 dxy Ryd( 4d) 0.00005 2.86031 155 C 6 dxz Ryd( 3d) 0.00033 1.60279 156 C 6 dxz Ryd( 4d) 0.00005 2.81441 157 C 6 dyz Ryd( 3d) 0.00069 2.51780 158 C 6 dyz Ryd( 4d) 0.00043 3.62281 159 C 6 dx2y2 Ryd( 3d) 0.00120 2.33472 160 C 6 dx2y2 Ryd( 4d) 0.00015 3.36263 161 C 6 dz2 Ryd( 3d) 0.00089 2.21449 162 C 6 dz2 Ryd( 4d) 0.00024 3.48612 163 C 7 s Cor( 1s) 1.99999 -10.17516 164 C 7 s Val( 2s) 0.95493 -0.08867 165 C 7 s Ryd( 3s) 0.00106 1.34469 166 C 7 s Ryd( 4s) 0.00002 4.27717 167 C 7 s Ryd( 5s) 0.00001 17.65912 168 C 7 px Val( 2p) 1.01416 -0.10970 169 C 7 px Ryd( 3p) 0.00148 0.50905 170 C 7 px Ryd( 4p) 0.00044 0.39646 171 C 7 px Ryd( 5p) 0.00000 2.66618 172 C 7 py Val( 2p) 1.17194 -0.04340 173 C 7 py Ryd( 3p) 0.00605 1.26355 174 C 7 py Ryd( 4p) 0.00024 0.45685 175 C 7 py Ryd( 5p) 0.00004 3.61160 176 C 7 pz Val( 2p) 1.05894 -0.01293 177 C 7 pz Ryd( 3p) 0.00385 0.76426 178 C 7 pz Ryd( 4p) 0.00038 0.91835 179 C 7 pz Ryd( 5p) 0.00011 3.21634 180 C 7 dxy Ryd( 3d) 0.00037 1.61434 181 C 7 dxy Ryd( 4d) 0.00004 2.77154 182 C 7 dxz Ryd( 3d) 0.00027 1.65985 183 C 7 dxz Ryd( 4d) 0.00006 2.84550 184 C 7 dyz Ryd( 3d) 0.00098 2.40031 185 C 7 dyz Ryd( 4d) 0.00017 3.56665 186 C 7 dx2y2 Ryd( 3d) 0.00095 1.95756 187 C 7 dx2y2 Ryd( 4d) 0.00020 3.26665 188 C 7 dz2 Ryd( 3d) 0.00090 2.69924 189 C 7 dz2 Ryd( 4d) 0.00041 3.55462 190 C 8 s Cor( 1s) 1.99999 -10.17932 191 C 8 s Val( 2s) 0.95598 -0.09215 192 C 8 s Ryd( 3s) 0.00104 1.19567 193 C 8 s Ryd( 4s) 0.00001 1.92046 194 C 8 s Ryd( 5s) 0.00000 19.16371 195 C 8 px Val( 2p) 0.99345 -0.11088 196 C 8 px Ryd( 3p) 0.00112 0.52091 197 C 8 px Ryd( 4p) 0.00041 0.40493 198 C 8 px Ryd( 5p) 0.00000 2.66390 199 C 8 py Val( 2p) 1.08127 -0.01909 200 C 8 py Ryd( 3p) 0.00420 0.91753 201 C 8 py Ryd( 4p) 0.00025 0.61193 202 C 8 py Ryd( 5p) 0.00010 3.29674 203 C 8 pz Val( 2p) 1.14588 -0.03702 204 C 8 pz Ryd( 3p) 0.00569 1.20707 205 C 8 pz Ryd( 4p) 0.00016 0.51927 206 C 8 pz Ryd( 5p) 0.00006 3.50119 207 C 8 dxy Ryd( 3d) 0.00037 1.63170 208 C 8 dxy Ryd( 4d) 0.00005 2.86031 209 C 8 dxz Ryd( 3d) 0.00033 1.60279 210 C 8 dxz Ryd( 4d) 0.00005 2.81441 211 C 8 dyz Ryd( 3d) 0.00069 2.51780 212 C 8 dyz Ryd( 4d) 0.00043 3.62281 213 C 8 dx2y2 Ryd( 3d) 0.00120 2.33472 214 C 8 dx2y2 Ryd( 4d) 0.00015 3.36263 215 C 8 dz2 Ryd( 3d) 0.00089 2.21449 216 C 8 dz2 Ryd( 4d) 0.00024 3.48612 217 H 9 s Val( 1s) 0.78248 0.06128 218 H 9 s Ryd( 2s) 0.00127 0.66228 219 H 9 s Ryd( 3s) 0.00017 2.36400 220 H 9 px Ryd( 2p) 0.00013 1.81815 221 H 9 py Ryd( 2p) 0.00024 2.31746 222 H 9 pz Ryd( 2p) 0.00048 2.50141 223 H 10 s Val( 1s) 0.79194 0.06002 224 H 10 s Ryd( 2s) 0.00116 0.70566 225 H 10 s Ryd( 3s) 0.00011 2.32252 226 H 10 px Ryd( 2p) 0.00013 1.80391 227 H 10 py Ryd( 2p) 0.00020 2.30062 228 H 10 pz Ryd( 2p) 0.00052 2.50957 229 H 11 s Val( 1s) 0.79170 0.06233 230 H 11 s Ryd( 2s) 0.00088 0.75085 231 H 11 s Ryd( 3s) 0.00010 2.28624 232 H 11 px Ryd( 2p) 0.00014 1.80626 233 H 11 py Ryd( 2p) 0.00066 2.61364 234 H 11 pz Ryd( 2p) 0.00004 2.19975 235 H 12 s Val( 1s) 0.79194 0.06002 236 H 12 s Ryd( 2s) 0.00116 0.70566 237 H 12 s Ryd( 3s) 0.00011 2.32252 238 H 12 px Ryd( 2p) 0.00013 1.80391 239 H 12 py Ryd( 2p) 0.00020 2.30062 240 H 12 pz Ryd( 2p) 0.00052 2.50957 241 H 13 s Val( 1s) 0.78248 0.06128 242 H 13 s Ryd( 2s) 0.00127 0.66228 243 H 13 s Ryd( 3s) 0.00017 2.36400 244 H 13 px Ryd( 2p) 0.00013 1.81815 245 H 13 py Ryd( 2p) 0.00024 2.31746 246 H 13 pz Ryd( 2p) 0.00048 2.50141 247 H 14 s Val( 1s) 0.81379 0.03053 248 H 14 s Ryd( 2s) 0.00049 0.42509 249 H 14 s Ryd( 3s) 0.00004 2.31144 250 H 14 px Ryd( 2p) 0.00004 1.94728 251 H 14 py Ryd( 2p) 0.00055 2.62739 252 H 14 pz Ryd( 2p) 0.00006 1.86479 253 H 15 s Val( 1s) 0.83252 0.02054 254 H 15 s Ryd( 2s) 0.00137 0.44247 255 H 15 s Ryd( 3s) 0.00005 2.31702 256 H 15 px Ryd( 2p) 0.00018 2.15700 257 H 15 py Ryd( 2p) 0.00010 1.93257 258 H 15 pz Ryd( 2p) 0.00039 2.35003 259 H 16 s Val( 1s) 0.83252 0.02054 260 H 16 s Ryd( 2s) 0.00137 0.44247 261 H 16 s Ryd( 3s) 0.00005 2.31702 262 H 16 px Ryd( 2p) 0.00018 2.15700 263 H 16 py Ryd( 2p) 0.00010 1.93257 264 H 16 pz Ryd( 2p) 0.00039 2.35003 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 -0.24284 1.99999 4.22421 0.01864 6.24284 C 2 0.30992 1.99999 3.66716 0.02293 5.69008 O 3 -0.59096 1.99999 6.56412 0.02685 8.59096 C 4 -0.19190 1.99999 4.17810 0.01381 6.19190 C 5 -0.24284 1.99999 4.22421 0.01864 6.24284 C 6 -0.19402 1.99999 4.17659 0.01744 6.19402 C 7 -0.21797 1.99999 4.19997 0.01801 6.21797 C 8 -0.19402 1.99999 4.17659 0.01744 6.19402 H 9 0.21523 0.00000 0.78248 0.00229 0.78477 H 10 0.20593 0.00000 0.79194 0.00213 0.79407 H 11 0.20648 0.00000 0.79170 0.00182 0.79352 H 12 0.20593 0.00000 0.79194 0.00213 0.79407 H 13 0.21523 0.00000 0.78248 0.00229 0.78477 H 14 0.18503 0.00000 0.81379 0.00118 0.81497 H 15 0.16540 0.00000 0.83252 0.00208 0.83460 H 16 0.16540 0.00000 0.83252 0.00208 0.83460 ==================================================================== * Total * 0.00000 15.99990 41.83033 0.16977 58.00000 Natural Population --------------------------------------------------------- Core 15.99990 ( 99.9993% of 16) Valence 41.83033 ( 99.5960% of 42) Natural Minimal Basis 57.83023 ( 99.7073% of 58) Natural Rydberg Basis 0.16977 ( 0.2927% 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( 3.25)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 54.64576 3.35424 8 16 0 5 3 3 2 2 1.67 55.95846 2.04154 8 18 0 3 1 3 3 2 1.66 55.95846 2.04154 8 18 0 3 1 3 4 2 1.65 56.59094 1.40906 8 19 0 2 0 3 5 2 1.40 56.59094 1.40906 8 19 0 2 0 3 6 2 1.65 56.59094 1.40906 8 19 0 2 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 15.99990 ( 99.999% of 16) Valence Lewis 40.59105 ( 96.645% of 42) ================== ============================= Total Lewis 56.59094 ( 97.571% of 58) ----------------------------------------------------- Valence non-Lewis 1.31262 ( 2.263% of 58) Rydberg non-Lewis 0.09643 ( 0.166% of 58) ================== ============================= Total non-Lewis 1.40906 ( 2.429% 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. (1.93987) LP ( 1) O 3 s( 42.78%)p 1.34( 57.12%)d 0.00( 0.10%) 0.0000 0.6538 0.0186 -0.0015 0.0000 0.6318 0.0085 -0.0024 0.0019 0.4147 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. (1.93339) 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. (1.97779) BD ( 1) C 1- C 2 ( 49.99%) 0.7070* C 1 s( 35.31%)p 1.83( 64.56%)d 0.00( 0.13%) 0.0000 0.5942 -0.0048 -0.0027 0.0005 -0.0078 -0.0023 -0.0003 0.0001 0.4248 -0.0347 0.0008 -0.0001 -0.6810 -0.0051 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 0.6117 0.0020 0.0010 0.0004 -0.0084 0.0022 -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 0.0169 0.0015 12. (1.97609) BD ( 1) C 1- C 8 ( 50.34%) 0.7095* C 1 s( 36.38%)p 1.75( 63.51%)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 -0.0060 0.0090 ( 49.66%) 0.7047* C 8 s( 35.85%)p 1.79( 64.03%)d 0.00( 0.11%) 0.0000 0.5987 -0.0113 0.0006 -0.0001 -0.0011 0.0005 0.0000 -0.0001 0.7984 0.0166 -0.0095 0.0031 0.0298 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. (1.67454) 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 -0.0015 0.0043 -0.0012 0.0001 -0.9994 -0.0192 -0.0181 0.0015 0.0014 0.0039 0.0006 0.0000 0.0108 -0.0010 -0.0003 0.0002 0.0129 -0.0047 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 -0.0001 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%) 0.7800* C 1 s( 28.19%)p 2.55( 71.76%)d 0.00( 0.05%) 0.0000 0.5306 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 -0.0010 -0.0135 -0.0206 15. (1.99029) BD ( 1) C 2- O 3 ( 32.61%) 0.5710* C 2 s( 24.91%)p 3.01( 74.95%)d 0.01( 0.14%) 0.0000 0.4989 -0.0107 -0.0055 -0.0015 0.0138 0.0251 -0.0054 -0.0004 0.8646 0.0314 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 0.0099 -0.0194 0.0048 ( 67.39%) 0.8209* O 3 s( 31.63%)p 2.15( 68.15%)d 0.01( 0.22%) 0.0000 0.5623 -0.0089 0.0039 -0.0001 -0.0399 -0.0093 -0.0023 0.0008 -0.8243 0.0154 -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( 37.41%)p 1.67( 62.52%)d 0.00( 0.07%) 0.0000 0.6116 0.0021 0.0010 0.0004 -0.0122 0.0023 -0.0009 -0.0008 -0.3533 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 -0.0146 -0.0024 -0.0004 0.0001 0.4248 -0.0347 0.0008 -0.0001 0.6809 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. (1.65362) 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 0.0131 0.0056 0.0003 -0.9989 0.0263 0.0087 -0.0029 0.0192 -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 -0.0060 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. (1.98107) BD ( 1) O 3- C 4 ( 68.27%) 0.8263* O 3 s( 25.61%)p 2.90( 74.16%)d 0.01( 0.23%) 0.0000 0.5055 -0.0250 -0.0021 0.0001 -0.7716 0.0093 -0.0067 0.0009 0.3806 -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( 21.52%)p 3.64( 78.29%)d 0.01( 0.20%) 0.0000 0.4620 -0.0416 0.0015 -0.0008 0.7759 -0.0556 -0.0050 -0.0013 -0.4214 0.0003 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( 25.59%)p 2.90( 74.31%)d 0.00( 0.10%) 0.0000 0.5059 -0.0013 0.0012 -0.0007 0.1594 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( 26.51%)p 2.77( 73.38%)d 0.00( 0.10%) 0.0000 0.5148 0.0114 -0.0008 0.0005 -0.4277 0.0051 -0.0004 0.0004 -0.2266 -0.0135 0.0023 0.0023 -0.7066 -0.0062 -0.0009 0.0015 0.0104 0.0012 0.0239 0.0002 0.0089 -0.0022 0.0034 0.0000 0.0157 -0.0015 ( 41.16%) 0.6416* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0041 0.0002 0.0131 0.0052 0.0191 21. (1.99589) BD ( 1) C 4- H 16 ( 58.84%) 0.7671* C 4 s( 26.51%)p 2.77( 73.38%)d 0.00( 0.10%) 0.0000 0.5148 0.0114 -0.0008 0.0005 -0.4277 0.0051 -0.0004 0.0004 -0.2266 -0.0135 0.0023 0.0023 0.7066 0.0062 0.0009 -0.0015 0.0104 0.0012 -0.0239 -0.0002 -0.0089 0.0022 0.0034 0.0000 0.0157 -0.0015 ( 41.16%) 0.6416* H 16 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0041 0.0002 0.0131 0.0052 -0.0191 22. (1.97609) BD ( 1) C 5- C 6 ( 50.34%) 0.7095* C 5 s( 36.38%)p 1.75( 63.51%)d 0.00( 0.11%) 0.0000 0.6028 -0.0196 -0.0004 -0.0002 -0.0042 0.0008 0.0008 -0.0002 -0.7952 0.0170 0.0057 -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( 35.85%)p 1.79( 64.03%)d 0.00( 0.11%) 0.0000 0.5987 -0.0113 0.0006 -0.0001 -0.0013 0.0005 0.0000 -0.0001 0.7984 0.0166 -0.0095 0.0031 -0.0298 -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. (1.97828) BD ( 1) C 5- H 13 ( 60.83%) 0.7800* C 5 s( 28.19%)p 2.55( 71.76%)d 0.00( 0.05%) 0.0000 0.5306 0.0196 0.0033 -0.0001 0.0099 -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 -0.0010 -0.0135 0.0206 24. (1.97920) BD ( 1) C 6- C 7 ( 50.10%) 0.7078* C 6 s( 36.19%)p 1.76( 63.70%)d 0.00( 0.11%) 0.0000 0.6015 -0.0130 -0.0010 0.0003 -0.0048 0.0001 -0.0001 0.0000 -0.4257 -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 0.3736 -0.0238 0.0103 0.0017 -0.7059 -0.0357 0.0047 -0.0018 0.0000 0.0000 -0.0001 0.0000 -0.0213 0.0043 -0.0168 -0.0078 0.0181 -0.0012 25. (1.66893) 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 0.0011 -0.0004 0.0006 0.0000 0.0068 -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%) 0.7127* 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 0.0036 -0.0004 -0.0003 -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 -0.7368 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 0.3736 -0.0238 0.0103 0.0017 0.7059 0.0357 -0.0047 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( 36.19%)p 1.76( 63.70%)d 0.00( 0.11%) 0.0000 0.6015 -0.0130 -0.0010 0.0003 -0.0043 0.0001 -0.0001 0.0000 -0.4257 -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. (1.98071) BD ( 1) C 7- H 11 ( 60.43%) 0.7774* C 7 s( 28.08%)p 2.56( 71.88%)d 0.00( 0.04%) 0.0000 0.5295 0.0213 0.0004 0.0001 0.0025 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 0.7368 -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. (0.02935) BD*( 1) C 1- C 2 ( 50.01%) 0.7072* C 1 s( 35.31%)p 1.83( 64.56%)d 0.00( 0.13%) 0.0000 -0.5942 0.0048 0.0027 -0.0005 0.0078 0.0023 0.0003 -0.0001 -0.4248 0.0347 -0.0008 0.0001 0.6810 0.0051 -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 -0.6117 -0.0020 -0.0010 -0.0004 0.0084 -0.0022 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 -0.0169 -0.0015 31. (0.01413) BD*( 1) C 1- C 8 ( 49.66%) 0.7047* C 1 s( 36.38%)p 1.75( 63.51%)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 -0.0060 0.0090 ( 50.34%) -0.7095* C 8 s( 35.85%)p 1.79( 64.03%)d 0.00( 0.11%) 0.0000 0.5987 -0.0113 0.0006 -0.0001 -0.0011 0.0005 0.0000 -0.0001 0.7984 0.0166 -0.0095 0.0031 0.0298 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. (0.33798) 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 -0.0015 0.0043 -0.0012 0.0001 -0.9994 -0.0192 -0.0181 0.0015 0.0014 0.0039 0.0006 0.0000 0.0108 -0.0010 -0.0003 0.0002 0.0129 -0.0047 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 -0.0001 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( 28.19%)p 2.55( 71.76%)d 0.00( 0.05%) 0.0000 -0.5306 -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%) -0.7800* H 9 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0011 0.0011 0.0010 0.0135 0.0206 34. (0.03001) BD*( 1) C 2- O 3 ( 67.39%) 0.8209* C 2 s( 24.91%)p 3.01( 74.95%)d 0.01( 0.14%) 0.0000 0.4989 -0.0107 -0.0055 -0.0015 0.0138 0.0251 -0.0054 -0.0004 0.8646 0.0314 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 0.0099 -0.0194 0.0048 ( 32.61%) -0.5710* O 3 s( 31.63%)p 2.15( 68.15%)d 0.01( 0.22%) 0.0000 0.5623 -0.0089 0.0039 -0.0001 -0.0399 -0.0093 -0.0023 0.0008 -0.8243 0.0154 -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. (0.02941) BD*( 1) C 2- C 5 ( 49.99%) 0.7070* C 2 s( 37.41%)p 1.67( 62.52%)d 0.00( 0.07%) 0.0000 0.6116 0.0021 0.0010 0.0004 -0.0122 0.0023 -0.0009 -0.0008 -0.3533 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 -0.0146 -0.0024 -0.0004 0.0001 0.4248 -0.0347 0.0008 -0.0001 0.6809 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. (0.36080) 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 0.0131 0.0056 0.0003 -0.9989 0.0263 0.0087 -0.0029 0.0192 -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 -0.0060 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. (0.00826) BD*( 1) O 3- C 4 ( 31.73%) 0.5633* O 3 s( 25.61%)p 2.90( 74.16%)d 0.01( 0.23%) 0.0000 -0.5055 0.0250 0.0021 -0.0001 0.7716 -0.0093 0.0067 -0.0009 -0.3806 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( 21.52%)p 3.64( 78.29%)d 0.01( 0.20%) 0.0000 -0.4620 0.0416 -0.0015 0.0008 -0.7759 0.0556 0.0050 0.0013 0.4214 -0.0003 -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. (0.00961) BD*( 1) C 4- H 14 ( 40.59%) 0.6371* C 4 s( 25.59%)p 2.90( 74.31%)d 0.00( 0.10%) 0.0000 -0.5059 0.0013 -0.0012 0.0007 -0.1594 -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. (0.01954) BD*( 1) C 4- H 15 ( 41.16%) 0.6416* C 4 s( 26.51%)p 2.77( 73.38%)d 0.00( 0.10%) 0.0000 -0.5148 -0.0114 0.0008 -0.0005 0.4277 -0.0051 0.0004 -0.0004 0.2266 0.0135 -0.0023 -0.0023 0.7066 0.0062 0.0009 -0.0015 -0.0104 -0.0012 -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 0.0041 -0.0002 -0.0131 -0.0052 -0.0191 40. (0.01954) BD*( 1) C 4- H 16 ( 41.16%) 0.6416* C 4 s( 26.51%)p 2.77( 73.38%)d 0.00( 0.10%) 0.0000 -0.5148 -0.0114 0.0008 -0.0005 0.4277 -0.0051 0.0004 -0.0004 0.2266 0.0135 -0.0023 -0.0023 -0.7066 -0.0062 -0.0009 0.0015 -0.0104 -0.0012 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 0.0041 -0.0002 -0.0131 -0.0052 0.0191 41. (0.01413) BD*( 1) C 5- C 6 ( 49.66%) 0.7047* C 5 s( 36.38%)p 1.75( 63.51%)d 0.00( 0.11%) 0.0000 0.6028 -0.0196 -0.0004 -0.0002 -0.0042 0.0008 0.0008 -0.0002 -0.7952 0.0170 0.0057 -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( 35.85%)p 1.79( 64.03%)d 0.00( 0.11%) 0.0000 0.5987 -0.0113 0.0006 -0.0001 -0.0013 0.0005 0.0000 -0.0001 0.7984 0.0166 -0.0095 0.0031 -0.0298 -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( 71.76%)d 0.00( 0.05%) 0.0000 -0.5306 -0.0196 -0.0033 0.0001 -0.0099 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%) -0.7800* H 13 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0011 0.0011 0.0010 0.0135 -0.0206 43. (0.01516) BD*( 1) C 6- C 7 ( 49.90%) 0.7064* C 6 s( 36.19%)p 1.76( 63.70%)d 0.00( 0.11%) 0.0000 0.6015 -0.0130 -0.0010 0.0003 -0.0048 0.0001 -0.0001 0.0000 -0.4257 -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 0.3736 -0.0238 0.0103 0.0017 -0.7059 -0.0357 0.0047 -0.0018 0.0000 0.0000 -0.0001 0.0000 -0.0213 0.0043 -0.0168 -0.0078 0.0181 -0.0012 44. (0.34068) BD*( 2) C 6- C 7 ( 50.79%) 0.7127* 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 0.0011 -0.0004 0.0006 0.0000 0.0068 -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 0.0036 -0.0004 -0.0003 -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 0.7368 -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 -0.3736 0.0238 -0.0103 -0.0017 -0.7059 -0.0357 0.0047 -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( 36.19%)p 1.76( 63.70%)d 0.00( 0.11%) 0.0000 -0.6015 0.0130 0.0010 -0.0003 0.0043 -0.0001 0.0001 0.0000 0.4257 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. (0.01397) BD*( 1) C 7- H 11 ( 39.57%) 0.6291* C 7 s( 28.08%)p 2.56( 71.88%)d 0.00( 0.04%) 0.0000 -0.5295 -0.0213 -0.0004 -0.0001 -0.0025 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 -0.7368 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%)d98.64( 7.32%) 0.0000 0.0190 -0.0186 0.0026 -0.0050 0.0016 -0.0083 0.0095 -0.0025 -0.0055 0.6220 0.0251 -0.0094 -0.0244 0.7289 -0.0640 0.0470 0.0221 0.0046 0.0070 0.0088 -0.0222 -0.2203 -0.0936 -0.0975 -0.0087 -0.0720 50. (0.00230) RY ( 2) C 1 s( 0.44%)p99.99( 96.73%)d 6.38( 2.83%) 0.0000 0.0077 0.0295 0.0559 -0.0197 -0.0021 -0.0351 -0.0778 0.0207 -0.0382 -0.7459 0.1398 0.0810 0.0180 0.6078 -0.0765 -0.0018 -0.0302 -0.0454 -0.0564 -0.0195 -0.0181 -0.0929 -0.0229 0.0064 0.0717 0.0841 51. (0.00115) RY ( 3) C 1 s( 7.05%)p11.60( 81.80%)d 1.58( 11.15%) 0.0000 -0.0015 0.2625 -0.0396 -0.0055 0.0179 -0.8442 -0.3094 -0.0048 -0.0063 0.0687 0.0145 0.0155 -0.0049 -0.0631 -0.0048 0.0081 -0.1928 -0.0807 -0.2396 -0.0661 -0.0413 -0.0236 0.0178 -0.0381 0.0342 -0.0292 52. (0.00075) RY ( 4) C 1 s( 58.46%)p 0.14( 8.11%)d 0.57( 33.43%) 0.0000 0.0038 0.7540 -0.1265 0.0065 -0.0001 0.1667 0.0999 -0.0137 -0.0153 -0.0362 0.0988 0.0866 -0.0064 -0.0801 -0.1245 0.0488 -0.0896 0.1414 0.2657 0.0289 -0.3669 -0.2433 -0.0455 -0.0588 -0.1312 -0.1355 53. (0.00048) RY ( 5) C 1 s( 2.68%)p 4.31( 11.55%)d32.02( 85.77%) 0.0000 0.0010 0.1626 -0.0161 -0.0097 0.0046 0.1719 -0.2146 0.0938 -0.0032 -0.0071 -0.1616 0.0323 0.0009 -0.0399 0.0291 0.0373 0.6330 -0.3517 -0.5123 0.0738 -0.2122 -0.0818 -0.0344 -0.0290 -0.0714 -0.0812 54. (0.00024) RY ( 6) C 1 s( 14.71%)p 0.99( 14.58%)d 4.81( 70.71%) 0.0000 -0.0020 0.3533 -0.1382 -0.0565 0.0058 0.1268 -0.1949 0.0642 -0.0228 0.0556 -0.1561 -0.1475 -0.0070 0.0718 0.1442 0.1089 0.0956 0.0198 0.1319 0.0648 0.3035 0.1429 0.2608 -0.0751 0.6748 0.1857 55. (0.00020) RY ( 7) C 1 s( 1.40%)p39.06( 54.64%)d31.43( 43.96%) 0.0000 -0.0078 0.0958 -0.0661 0.0196 0.0088 -0.1031 0.0297 0.0006 0.0067 0.0650 0.5520 0.3441 -0.0048 -0.0206 -0.1187 -0.3046 0.3402 -0.0219 0.1320 0.2070 0.2681 0.3303 -0.2159 -0.1835 0.0284 -0.0325 56. (0.00015) RY ( 8) C 1 s( 4.19%)p10.88( 45.54%)d12.01( 50.27%) 0.0000 0.0054 0.0092 0.1880 0.0800 0.0036 -0.0176 -0.0303 0.0024 0.0090 0.0728 0.4695 -0.3090 -0.0116 -0.1413 -0.3157 0.1147 0.1461 -0.0360 -0.0308 0.0598 0.1366 -0.4204 0.1961 0.3025 -0.0066 0.3874 57. (0.00006) RY ( 9) C 1 s( 4.77%)p 5.75( 27.42%)d14.22( 67.81%) 58. (0.00004) RY (10) C 1 s( 26.52%)p 1.42( 37.55%)d 1.35( 35.93%) 59. (0.00003) RY (11) C 1 s( 18.52%)p 0.85( 15.80%)d 3.55( 65.68%) 60. (0.00002) RY (12) C 1 s( 27.36%)p 1.67( 45.70%)d 0.98( 26.94%) 61. (0.00001) RY (13) C 1 s( 3.64%)p14.21( 51.66%)d12.29( 44.70%) 62. (0.00001) RY (14) C 1 s( 2.21%)p17.85( 39.45%)d26.41( 58.34%) 63. (0.00000) RY (15) C 1 s( 22.00%)p 0.64( 14.12%)d 2.90( 63.87%) 64. (0.00000) RY (16) C 1 s( 1.92%)p23.81( 45.78%)d27.20( 52.30%) 65. (0.00000) RY (17) C 1 s( 19.23%)p 1.94( 37.32%)d 2.26( 43.45%) 66. (0.00000) RY (18) C 1 s( 25.24%)p 1.38( 34.91%)d 1.58( 39.85%) 67. (0.00000) RY (19) C 1 s( 0.12%)p99.99( 15.85%)d99.99( 84.03%) 68. (0.00000) RY (20) C 1 s( 29.82%)p 0.87( 25.82%)d 1.49( 44.36%) 69. (0.00000) RY (21) C 1 s( 11.74%)p 4.43( 52.04%)d 3.08( 36.22%) 70. (0.00000) RY (22) C 1 s( 18.03%)p 2.84( 51.24%)d 1.70( 30.73%) 71. (0.00606) RY ( 1) C 2 s( 0.91%)p99.69( 90.56%)d 9.40( 8.54%) 0.0000 -0.0392 0.0391 0.0739 0.0235 -0.0211 0.0234 -0.0322 0.0049 -0.0064 0.9460 0.0920 -0.0022 0.0000 -0.0017 -0.0006 0.0000 -0.1738 -0.0454 -0.0075 0.0009 0.0002 0.0000 0.1365 -0.0123 0.0826 -0.1657 72. (0.00293) RY ( 2) C 2 s( 0.00%)p 1.00( 94.88%)d 0.05( 5.12%) 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 -0.1513 -0.2198 0.0032 0.0005 0.0132 0.0036 -0.2256 0.0094 0.0017 0.0000 0.0008 -0.0016 73. (0.00224) RY ( 3) C 2 s( 10.78%)p 7.35( 79.16%)d 0.93( 10.06%) 0.0000 -0.0127 0.3250 -0.0413 0.0163 0.0278 0.8683 -0.1178 -0.0901 -0.0134 -0.0128 -0.1003 -0.0669 0.0001 -0.0023 0.0014 0.0010 0.1950 -0.2406 0.0087 -0.0010 0.0007 0.0000 0.0181 -0.0521 0.0133 -0.0381 74. (0.00200) RY ( 4) C 2 s( 44.41%)p 0.44( 19.67%)d 0.81( 35.92%) 0.0000 0.0129 0.6475 -0.1565 -0.0146 0.0089 -0.3141 0.0597 0.0195 0.0266 0.0208 -0.2645 0.1512 0.0002 -0.0049 0.0045 0.0027 0.4225 0.1906 0.0298 -0.0033 0.0015 -0.0001 0.2752 0.0563 0.1162 -0.2259 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 0.2142 -0.2975 0.1926 0.0006 0.0002 -0.0554 -0.1116 0.8875 -0.1579 0.0006 0.0002 0.0002 -0.0004 76. (0.00066) RY ( 6) C 2 s( 59.20%)p 0.31( 18.37%)d 0.38( 22.43%) 0.0000 0.0057 0.3198 0.6990 -0.0319 0.0114 0.0358 -0.0306 -0.0584 0.0051 -0.0783 0.4116 0.0489 0.0000 -0.0005 -0.0018 -0.0009 -0.0252 0.1815 -0.0165 0.0018 -0.0011 0.0005 0.0662 0.3034 0.1623 0.2601 77. (0.00057) RY ( 7) C 2 s( 0.16%)p12.51( 1.96%)d99.99( 97.88%) 0.0000 0.0008 0.0308 -0.0249 -0.0015 -0.0087 0.0060 0.0563 -0.0034 0.0007 -0.0132 -0.0271 0.0142 -0.0019 -0.0309 -0.1071 -0.0528 -0.0268 -0.0094 -0.9807 0.1029 -0.0586 0.0382 0.0208 0.0123 0.0016 -0.0106 78. (0.00033) RY ( 8) C 2 s( 21.26%)p 0.48( 10.26%)d 3.22( 68.48%) 0.0000 0.0034 -0.2203 0.4050 -0.0085 0.0060 0.0242 -0.2781 -0.0850 0.0031 -0.0642 0.0752 0.0871 -0.0001 -0.0017 -0.0046 -0.0024 0.2836 0.2331 -0.0418 0.0037 -0.0017 0.0043 -0.0885 -0.3968 -0.1188 -0.6073 79. (0.00027) RY ( 9) C 2 s( 1.82%)p28.49( 51.84%)d25.46( 46.34%) 0.0000 0.0123 0.0628 0.1185 -0.0077 0.0087 0.1482 0.6230 -0.1135 -0.0002 -0.1612 -0.0602 0.2562 0.0001 0.0027 0.0060 0.0062 -0.4662 -0.0142 0.0634 -0.0047 0.0001 -0.0149 0.1958 0.0531 -0.1458 -0.4232 80. (0.00023) RY (10) C 2 s( 0.00%)p 1.00( 15.10%)d 5.62( 84.90%) 0.0000 0.0002 0.0009 0.0004 0.0001 0.0003 0.0019 0.0085 -0.0012 -0.0001 -0.0018 -0.0002 0.0033 0.0019 0.0028 0.1642 -0.3520 -0.0071 -0.0009 0.0133 -0.0566 0.2803 0.8758 0.0029 0.0024 -0.0025 -0.0040 81. (0.00015) RY (11) C 2 s( 7.45%)p 3.14( 23.39%)d 9.28( 69.16%) 0.0000 -0.0121 0.0045 0.2269 -0.1512 0.0003 -0.0067 0.2621 -0.0487 0.0275 0.0085 -0.3729 -0.1512 0.0000 0.0004 0.0017 -0.0007 -0.0851 0.0477 0.0091 -0.0005 0.0011 0.0005 -0.1870 -0.4595 0.6431 0.1492 82. (0.00004) RY (12) C 2 s( 0.00%)p 1.00( 56.39%)d 0.77( 43.61%) 83. (0.00004) RY (13) C 2 s( 17.91%)p 1.15( 20.62%)d 3.43( 61.46%) 84. (0.00002) RY (14) C 2 s( 7.05%)p 8.32( 58.68%)d 4.86( 34.27%) 85. (0.00001) RY (15) C 2 s( 2.99%)p11.25( 33.59%)d21.25( 63.43%) 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 7.25( 78.05%) 88. (0.00000) RY (18) C 2 s( 0.00%)p 1.00( 17.60%)d 4.68( 82.40%) 89. (0.00000) RY (19) C 2 s( 63.48%)p 0.24( 15.51%)d 0.33( 21.01%) 90. (0.00000) RY (20) C 2 s( 31.36%)p 1.30( 40.84%)d 0.89( 27.79%) 91. (0.00000) RY (21) C 2 s( 19.54%)p 1.81( 35.33%)d 2.31( 45.14%) 92. (0.00000) RY (22) C 2 s( 1.16%)p78.04( 90.57%)d 7.12( 8.27%) 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 0.0662 -0.0013 0.0000 0.0000 0.0374 0.0341 0.0480 0.0221 0.0000 0.0000 0.0000 0.0000 94. (0.00329) RY ( 2) O 3 s( 23.16%)p 3.10( 71.84%)d 0.22( 5.00%) 0.0000 0.0084 0.4802 0.0303 0.0004 -0.0291 0.6372 0.0968 0.0080 0.0028 0.5403 0.1011 -0.0016 0.0000 0.0000 0.0000 0.0000 0.1642 0.1023 0.0000 0.0000 0.0000 0.0000 0.0608 0.0554 0.0752 0.0116 95. (0.00065) RY ( 3) O 3 s( 5.29%)p14.83( 78.44%)d 3.08( 16.27%) 0.0000 0.0165 0.2137 0.0832 0.0076 0.0025 -0.3329 0.3621 0.0255 -0.0161 -0.0931 0.7280 0.0541 0.0000 0.0000 0.0000 0.0000 0.0424 0.0415 0.0000 0.0000 0.0000 0.0000 0.3412 0.0234 0.2048 -0.0169 96. (0.00043) RY ( 4) O 3 s( 1.15%)p78.91( 90.91%)d 6.89( 7.94%) 0.0000 0.0081 -0.0023 0.1069 0.0054 -0.0212 -0.5156 0.4784 -0.0130 0.0370 0.5305 -0.3618 0.0059 0.0000 0.0000 0.0000 0.0000 0.2303 0.0534 0.0000 0.0000 0.0000 0.0000 -0.1269 -0.0750 -0.0313 0.0277 97. (0.00024) RY ( 5) O 3 s( 14.24%)p 3.41( 48.61%)d 2.61( 37.15%) 0.0000 0.0027 0.3622 -0.1060 -0.0020 -0.0025 0.1185 0.3247 0.0033 0.0102 -0.5827 -0.1638 0.0083 0.0000 0.0000 0.0000 0.0000 0.4722 0.0773 0.0000 0.0000 0.0000 0.0000 -0.2886 -0.2426 -0.0075 -0.0193 98. (0.00009) RY ( 6) O 3 s( 0.00%)p 1.00( 0.74%)d99.99( 99.26%) 99. (0.00007) RY ( 7) O 3 s( 38.98%)p 0.17( 6.50%)d 1.40( 54.52%) 100. (0.00006) RY ( 8) O 3 s( 0.00%)p 1.00( 3.91%)d24.55( 96.09%) 101. (0.00004) RY ( 9) O 3 s( 0.00%)p 1.00( 31.84%)d 2.14( 68.16%) 102. (0.00002) RY (10) O 3 s( 40.63%)p 0.47( 18.98%)d 0.99( 40.39%) 103. (0.00001) RY (11) O 3 s( 0.00%)p 1.00( 63.74%)d 0.57( 36.26%) 104. (0.00001) RY (12) O 3 s( 18.61%)p 1.82( 33.86%)d 2.55( 47.54%) 105. (0.00000) RY (13) O 3 s( 34.95%)p 0.17( 5.86%)d 1.69( 59.18%) 106. (0.00000) RY (14) O 3 s( 0.00%)p 1.00( 96.19%)d 0.04( 3.81%) 107. (0.00000) RY (15) O 3 s( 1.06%)p69.47( 73.46%)d24.09( 25.48%) 108. (0.00000) RY (16) O 3 s( 57.05%)p 0.10( 5.83%)d 0.65( 37.12%) 109. (0.00000) RY (17) O 3 s( 2.30%)p27.66( 63.69%)d14.77( 34.01%) 110. (0.00000) RY (18) O 3 s( 0.00%)p 1.00( 4.25%)d22.55( 95.75%) 111. (0.00000) RY (19) O 3 s( 10.87%)p 2.72( 29.59%)d 5.48( 59.54%) 112. (0.00000) RY (20) O 3 s( 6.87%)p 0.66( 4.54%)d12.91( 88.60%) 113. (0.00000) RY (21) O 3 s( 8.36%)p 6.01( 50.25%)d 4.95( 41.40%) 114. (0.00000) RY (22) O 3 s( 36.47%)p 0.50( 18.22%)d 1.24( 45.30%) 115. (0.00222) RY ( 1) C 4 s( 24.40%)p 2.12( 51.83%)d 0.97( 23.77%) 0.0000 0.0167 0.4918 0.0311 -0.0305 0.0637 0.6162 -0.2039 -0.1037 -0.0083 -0.2500 -0.1324 -0.0465 0.0000 0.0000 0.0000 0.0000 0.2841 0.0864 0.0000 0.0000 0.0000 0.0000 0.3785 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 -0.0032 -0.3668 0.0234 0.0000 0.0000 0.7491 -0.0179 -0.5069 -0.2149 0.0000 0.0000 0.0000 0.0000 117. (0.00095) RY ( 3) C 4 s( 0.74%)p99.79( 74.16%)d33.77( 25.10%) 0.0000 -0.0128 0.0328 0.0651 0.0442 -0.0093 -0.5944 0.0756 -0.0528 0.0353 -0.6005 -0.1293 0.0325 0.0000 0.0000 0.0000 0.0000 0.1233 -0.1078 0.0000 0.0000 0.0000 0.0000 0.4330 -0.0198 0.1806 0.0603 118. (0.00031) RY ( 4) C 4 s( 0.00%)p 1.00( 91.34%)d 0.09( 8.66%) 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 0.0046 -0.0145 0.0000 0.0000 0.1554 0.1497 0.1687 0.1075 0.0000 0.0000 0.0000 0.0000 119. (0.00012) RY ( 5) C 4 s( 37.55%)p 0.55( 20.51%)d 1.12( 41.94%) 0.0000 -0.0048 0.4076 0.4539 -0.0580 -0.0133 -0.1377 -0.3559 -0.1374 -0.0021 -0.1781 0.0921 -0.0151 0.0000 0.0000 0.0000 0.0000 -0.3800 -0.1982 0.0000 0.0000 0.0000 0.0000 -0.2628 -0.2409 -0.3179 -0.0870 120. (0.00009) RY ( 6) C 4 s( 35.53%)p 0.80( 28.43%)d 1.01( 36.04%) 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( 29.02%)p 1.83( 52.96%)d 0.62( 18.03%) 123. (0.00001) RY ( 9) C 4 s( 31.23%)p 1.19( 37.02%)d 1.02( 31.75%) 124. (0.00000) RY (10) C 4 s( 24.13%)p 2.20( 52.99%)d 0.95( 22.88%) 125. (0.00000) RY (11) C 4 s( 13.58%)p 4.26( 57.77%)d 2.11( 28.65%) 126. (0.00000) RY (12) C 4 s( 35.44%)p 0.72( 25.49%)d 1.10( 39.07%) 127. (0.00000) RY (13) C 4 s( 23.30%)p 0.95( 22.15%)d 2.34( 54.55%) 128. (0.00000) RY (14) C 4 s( 0.00%)p 1.00( 41.77%)d 1.39( 58.23%) 129. (0.00000) RY (15) C 4 s( 0.00%)p 1.00( 47.81%)d 1.09( 52.19%) 130. (0.00000) RY (16) C 4 s( 3.98%)p12.50( 49.81%)d11.60( 46.21%) 131. (0.00000) RY (17) C 4 s( 11.12%)p 4.76( 52.97%)d 3.23( 35.91%) 132. (0.00000) RY (18) C 4 s( 0.00%)p 1.00( 39.75%)d 1.52( 60.25%) 133. (0.00000) RY (19) C 4 s( 18.75%)p 2.42( 45.38%)d 1.91( 35.87%) 134. (0.00000) RY (20) C 4 s( 0.00%)p 1.00( 45.75%)d 1.19( 54.25%) 135. (0.00000) RY (21) C 4 s( 3.12%)p 7.05( 21.99%)d23.99( 74.89%) 136. (0.00000) RY (22) C 4 s( 7.98%)p 0.88( 7.05%)d10.65( 84.97%) 137. (0.00535) RY ( 1) C 5 s( 0.07%)p99.99( 92.61%)d99.99( 7.32%) 0.0000 0.0190 -0.0183 0.0026 -0.0051 -0.0017 -0.0120 0.0072 -0.0022 -0.0055 0.6229 0.0249 -0.0092 0.0244 -0.7282 0.0639 -0.0469 0.0241 0.0027 -0.0036 -0.0088 0.0221 0.2200 -0.0936 -0.0977 -0.0085 -0.0720 138. (0.00230) RY ( 2) C 5 s( 0.45%)p99.99( 96.73%)d 6.24( 2.81%) 0.0000 0.0077 0.0315 0.0554 -0.0196 -0.0033 -0.0382 -0.0765 0.0198 -0.0383 -0.7455 0.1409 0.0809 -0.0179 -0.6081 0.0770 0.0016 -0.0367 -0.0421 0.0523 0.0206 0.0183 0.0936 -0.0228 0.0064 0.0717 0.0841 139. (0.00118) RY ( 3) C 5 s( 4.90%)p16.68( 81.79%)d 2.71( 13.31%) 0.0000 -0.0019 0.2192 -0.0307 -0.0064 0.0140 -0.8333 -0.3372 0.0061 -0.0052 0.0696 -0.0013 0.0151 0.0042 0.0660 -0.0053 -0.0043 -0.1112 -0.1287 0.3105 0.0565 0.0290 0.0090 0.0167 -0.0365 0.0377 -0.0245 140. (0.00075) RY ( 4) C 5 s( 61.28%)p 0.09( 5.77%)d 0.54( 32.95%) 0.0000 0.0037 0.7719 -0.1299 0.0059 0.0078 0.0980 0.0746 -0.0135 -0.0157 -0.0271 0.0956 0.0852 0.0069 0.0853 0.1227 -0.0505 -0.1085 0.1348 -0.2492 -0.0239 0.3687 0.2445 -0.0420 -0.0623 -0.1273 -0.1391 141. (0.00047) RY ( 5) C 5 s( 2.03%)p 6.49( 13.18%)d41.76( 84.78%) 0.0000 0.0009 0.1419 -0.0107 -0.0079 -0.0124 0.2599 -0.1746 0.0893 -0.0025 -0.0209 -0.1450 0.0397 -0.0018 0.0340 -0.0211 -0.0324 0.6513 -0.3353 0.4892 -0.0765 0.2118 0.0817 -0.0445 -0.0228 -0.0814 -0.0734 142. (0.00024) RY ( 6) C 5 s( 14.64%)p 1.04( 15.25%)d 4.79( 70.11%) 0.0000 -0.0020 0.3525 -0.1377 -0.0569 0.0051 0.1322 -0.1971 0.0651 -0.0229 0.0546 -0.1636 -0.1498 0.0069 -0.0721 -0.1462 -0.1120 0.1016 0.0156 -0.1229 -0.0633 -0.2987 -0.1399 0.2617 -0.0737 0.6740 0.1855 143. (0.00021) RY ( 7) C 5 s( 1.43%)p38.51( 55.01%)d30.50( 43.56%) 0.0000 -0.0078 0.0982 -0.0647 0.0201 0.0063 -0.0930 0.0357 -0.0014 0.0067 0.0650 0.5600 0.3396 0.0049 0.0210 0.1227 0.3023 0.3353 -0.0136 -0.1418 -0.2061 -0.2740 -0.3267 -0.2118 -0.1790 0.0356 -0.0229 144. (0.00015) RY ( 8) C 5 s( 4.21%)p10.74( 45.20%)d12.02( 50.59%) 0.0000 0.0054 0.0079 0.1888 0.0797 0.0025 -0.0132 -0.0270 0.0010 0.0089 0.0715 0.4635 -0.3132 0.0115 0.1406 0.3145 -0.1188 0.1365 -0.0310 0.0275 -0.0557 -0.1341 0.4243 0.1989 0.3055 -0.0058 0.3893 145. (0.00006) RY ( 9) C 5 s( 4.91%)p 5.64( 27.70%)d13.73( 67.39%) 146. (0.00004) RY (10) C 5 s( 26.37%)p 1.41( 37.18%)d 1.38( 36.45%) 147. (0.00003) RY (11) C 5 s( 18.53%)p 0.85( 15.83%)d 3.54( 65.63%) 148. (0.00002) RY (12) C 5 s( 27.34%)p 1.67( 45.73%)d 0.98( 26.93%) 149. (0.00001) RY (13) C 5 s( 3.64%)p14.21( 51.72%)d12.27( 44.64%) 150. (0.00001) RY (14) C 5 s( 2.21%)p17.86( 39.45%)d26.41( 58.34%) 151. (0.00000) RY (15) C 5 s( 22.00%)p 0.64( 14.12%)d 2.90( 63.88%) 152. (0.00000) RY (16) C 5 s( 1.92%)p23.83( 45.77%)d27.23( 52.31%) 153. (0.00000) RY (17) C 5 s( 19.23%)p 1.94( 37.32%)d 2.26( 43.45%) 154. (0.00000) RY (18) C 5 s( 18.02%)p 2.84( 51.24%)d 1.70( 30.73%) 155. (0.00000) RY (19) C 5 s( 0.12%)p99.99( 15.85%)d99.99( 84.03%) 156. (0.00000) RY (20) C 5 s( 11.74%)p 4.43( 52.03%)d 3.09( 36.23%) 157. (0.00000) RY (21) C 5 s( 29.82%)p 0.87( 25.82%)d 1.49( 44.36%) 158. (0.00000) RY (22) C 5 s( 25.24%)p 1.38( 34.91%)d 1.58( 39.85%) 159. (0.00561) RY ( 1) C 6 s( 0.08%)p99.99( 92.97%)d89.85( 6.95%) 0.0000 0.0214 -0.0036 -0.0161 -0.0065 0.0001 -0.0045 0.0054 0.0014 0.0171 0.4558 0.0509 -0.0425 0.0244 0.8454 0.0087 -0.0421 0.0081 0.0028 -0.0015 0.0018 -0.0092 -0.2155 -0.0564 -0.1032 0.0260 -0.0917 160. (0.00172) RY ( 2) C 6 s( 0.03%)p99.99( 99.40%)d16.19( 0.56%) 0.0000 -0.0006 0.0135 -0.0054 0.0117 -0.0010 -0.0409 -0.0107 0.0038 0.0375 -0.8303 -0.2124 -0.1546 -0.0211 0.4632 0.1032 0.0820 -0.0156 0.0067 -0.0016 -0.0065 0.0410 -0.0014 -0.0077 0.0300 -0.0430 0.0284 161. (0.00094) RY ( 3) C 6 s( 0.11%)p99.99( 79.24%)d99.99( 20.65%) 0.0000 0.0010 0.0313 -0.0078 0.0041 -0.0136 -0.8225 -0.3338 0.0384 -0.0005 0.0251 0.0389 -0.0015 0.0012 -0.0238 0.0081 -0.0118 -0.1414 -0.1197 -0.3867 -0.1464 -0.0206 -0.0206 0.0071 0.0002 -0.0109 -0.0140 162. (0.00050) RY ( 4) C 6 s( 20.77%)p 0.18( 3.72%)d 3.64( 75.51%) 0.0000 0.0040 0.4521 -0.0548 0.0152 -0.0061 0.0417 -0.0867 -0.0253 0.0043 -0.0444 0.1206 -0.0425 0.0066 -0.0485 0.0020 -0.0809 -0.6591 0.2210 0.3078 -0.1739 -0.2489 -0.1963 -0.0356 -0.0183 -0.1629 -0.1354 163. (0.00044) RY ( 5) C 6 s( 27.94%)p 0.13( 3.64%)d 2.45( 68.42%) 0.0000 0.0037 0.5274 -0.0348 -0.0097 0.0056 0.0112 0.0861 0.0152 0.0011 -0.0442 -0.0702 -0.0311 0.0064 -0.0777 0.0152 -0.1201 0.5065 -0.1748 -0.1977 0.1584 -0.3876 -0.3001 -0.0735 -0.0012 -0.2563 -0.1468 164. (0.00023) RY ( 6) C 6 s( 0.46%)p70.09( 32.42%)d99.99( 67.11%) 0.0000 -0.0005 0.0533 -0.0389 0.0164 -0.0006 -0.0125 0.0002 -0.0056 -0.0072 0.0416 -0.3041 0.4106 0.0068 0.0269 0.0684 -0.2361 -0.0622 0.0179 0.0252 -0.0189 0.0694 -0.3585 0.0152 0.3673 0.0283 0.6298 165. (0.00009) RY ( 7) C 6 s( 3.43%)p 4.21( 14.44%)d23.94( 82.13%) 166. (0.00006) RY ( 8) C 6 s( 20.70%)p 1.94( 40.24%)d 1.89( 39.06%) 167. (0.00004) RY ( 9) C 6 s( 18.20%)p 2.12( 38.58%)d 2.38( 43.23%) 168. (0.00002) RY (10) C 6 s( 15.96%)p 2.22( 35.49%)d 3.04( 48.55%) 169. (0.00001) RY (11) C 6 s( 12.54%)p 1.44( 18.02%)d 5.54( 69.44%) 170. (0.00001) RY (12) C 6 s( 23.48%)p 1.62( 37.98%)d 1.64( 38.54%) 171. (0.00001) RY (13) C 6 s( 16.67%)p 2.31( 38.45%)d 2.69( 44.88%) 172. (0.00000) RY (14) C 6 s( 5.41%)p 6.71( 36.30%)d10.78( 58.30%) 173. (0.00000) RY (15) C 6 s( 11.80%)p 4.03( 47.57%)d 3.44( 40.62%) 174. (0.00000) RY (16) C 6 s( 1.39%)p57.39( 79.52%)d13.78( 19.10%) 175. (0.00000) RY (17) C 6 s( 0.02%)p99.99( 14.97%)d99.99( 85.02%) 176. (0.00000) RY (18) C 6 s( 29.44%)p 1.04( 30.74%)d 1.35( 39.82%) 177. (0.00000) RY (19) C 6 s( 28.79%)p 0.46( 13.16%)d 2.02( 58.05%) 178. (0.00000) RY (20) C 6 s( 6.24%)p 7.86( 49.10%)d 7.15( 44.66%) 179. (0.00000) RY (21) C 6 s( 19.71%)p 2.40( 47.30%)d 1.67( 32.99%) 180. (0.00000) RY (22) C 6 s( 36.95%)p 1.27( 46.93%)d 0.44( 16.11%) 181. (0.00555) RY ( 1) C 7 s( 0.23%)p99.99( 92.91%)d30.29( 6.86%) 0.0000 -0.0193 0.0386 -0.0187 0.0071 -0.0003 -0.0054 -0.0039 0.0005 -0.0279 -0.9615 0.0343 0.0518 0.0000 0.0000 0.0000 0.0000 -0.0035 -0.0017 0.0003 -0.0002 0.0000 0.0000 0.0697 -0.0719 -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 -0.0009 -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( 18.54%) 0.0000 0.0008 0.0270 -0.0207 0.0049 -0.0164 -0.8471 -0.3013 0.0502 0.0013 0.0024 -0.0460 -0.0109 0.0000 0.0001 -0.0028 0.0006 -0.3878 -0.1793 0.0448 -0.0208 0.0004 -0.0002 0.0023 0.0070 0.0088 0.0158 184. (0.00043) RY ( 4) C 7 s( 41.94%)p 0.05( 2.08%)d 1.33( 55.97%) 0.0000 0.0053 0.6474 0.0125 -0.0140 0.0006 0.0167 0.0193 -0.0013 0.0085 -0.0705 0.0392 -0.1167 0.0000 -0.0003 0.0010 -0.0005 0.0169 0.0092 -0.0094 0.0044 -0.0001 0.0005 0.3705 0.2920 0.4796 0.3266 185. (0.00039) RY ( 5) C 7 s( 0.00%)p 1.00( 1.95%)d50.29( 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 -0.1127 0.0594 0.0193 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( 56.07%)d 0.78( 43.93%) 0.0000 0.0000 0.0001 0.0001 -0.0001 0.0009 0.0043 0.0015 -0.0003 0.0000 0.0000 0.0003 0.0000 0.0190 -0.1642 0.5713 -0.4550 0.0019 0.0009 0.1218 -0.0758 -0.0603 0.6443 0.0001 0.0000 0.0002 0.0000 187. (0.00009) RY ( 7) C 7 s( 6.35%)p 3.30( 20.93%)d11.46( 72.73%) 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( 51.06%)p 0.12( 5.91%)d 0.84( 43.03%) 190. (0.00001) RY (10) C 7 s( 25.44%)p 2.15( 54.63%)d 0.78( 19.93%) 191. (0.00001) RY (11) C 7 s( 0.00%)p 1.00( 6.80%)d13.71( 93.20%) 192. (0.00001) RY (12) C 7 s( 4.34%)p13.41( 58.22%)d 8.62( 37.44%) 193. (0.00000) RY (13) C 7 s( 34.13%)p 0.88( 29.99%)d 1.05( 35.87%) 194. (0.00000) RY (14) C 7 s( 0.00%)p 1.00( 57.19%)d 0.75( 42.81%) 195. (0.00000) RY (15) C 7 s( 58.59%)p 0.47( 27.31%)d 0.24( 14.10%) 196. (0.00000) RY (16) C 7 s( 9.94%)p 1.79( 17.83%)d 7.27( 72.23%) 197. (0.00000) RY (17) C 7 s( 10.43%)p 5.64( 58.84%)d 2.94( 30.72%) 198. (0.00000) RY (18) C 7 s( 0.07%)p 7.02( 0.53%)d99.99( 99.40%) 199. (0.00000) RY (19) C 7 s( 0.11%)p99.99( 98.02%)d17.02( 1.87%) 200. (0.00000) RY (20) C 7 s( 0.00%)p 1.00( 8.05%)d11.42( 91.95%) 201. (0.00000) RY (21) C 7 s( 9.47%)p 2.41( 22.86%)d 7.15( 67.67%) 202. (0.00000) RY (22) C 7 s( 47.88%)p 0.59( 28.48%)d 0.49( 23.64%) 203. (0.00561) RY ( 1) C 8 s( 0.08%)p99.99( 92.97%)d89.87( 6.95%) 0.0000 0.0214 -0.0036 -0.0161 -0.0065 -0.0007 -0.0039 0.0057 0.0014 0.0171 0.4559 0.0509 -0.0425 -0.0244 -0.8454 -0.0087 0.0421 0.0082 0.0029 0.0012 -0.0019 0.0092 0.2155 -0.0564 -0.1032 0.0260 -0.0917 204. (0.00172) RY ( 2) C 8 s( 0.04%)p99.99( 99.38%)d15.92( 0.58%) 0.0000 -0.0006 0.0140 -0.0056 0.0118 0.0002 -0.0461 -0.0134 0.0039 0.0375 -0.8301 -0.2116 -0.1547 0.0211 -0.4631 -0.1032 -0.0820 -0.0207 0.0075 0.0022 0.0087 -0.0409 0.0016 -0.0076 0.0300 -0.0431 0.0282 205. (0.00094) RY ( 3) C 8 s( 0.26%)p99.99( 78.05%)d84.04( 21.69%) 0.0000 0.0013 0.0488 -0.0123 0.0065 -0.0136 -0.8081 -0.3476 0.0335 -0.0003 0.0292 0.0591 -0.0031 -0.0017 0.0266 -0.0058 0.0141 -0.2705 -0.0719 0.3225 0.1813 0.0241 0.0242 0.0080 -0.0010 -0.0124 -0.0189 206. (0.00050) RY ( 4) C 8 s( 20.15%)p 0.26( 5.14%)d 3.71( 74.70%) 0.0000 0.0038 0.4455 -0.0535 0.0145 0.0102 0.1534 -0.0399 -0.0301 0.0042 -0.0448 0.1140 -0.0417 -0.0065 0.0467 -0.0002 0.0794 -0.6311 0.2355 -0.3575 0.1518 0.2456 0.1926 -0.0369 -0.0181 -0.1607 -0.1325 207. (0.00044) RY ( 5) C 8 s( 28.40%)p 0.12( 3.51%)d 2.40( 68.09%) 0.0000 0.0038 0.5316 -0.0356 -0.0092 -0.0052 -0.0548 0.0580 0.0178 0.0012 -0.0444 -0.0656 -0.0318 -0.0064 0.0787 -0.0164 0.1209 0.4881 -0.1832 0.2265 -0.1449 0.3894 0.3022 -0.0727 -0.0016 -0.2575 -0.1490 208. (0.00023) RY ( 6) C 8 s( 0.46%)p70.03( 32.44%)d99.99( 67.10%) 0.0000 -0.0006 0.0534 -0.0389 0.0164 0.0000 -0.0099 0.0015 -0.0057 -0.0072 0.0416 -0.3045 0.4106 -0.0068 -0.0268 -0.0683 0.2361 -0.0607 0.0181 -0.0260 0.0182 -0.0691 0.3586 0.0151 0.3673 0.0282 0.6298 209. (0.00009) RY ( 7) C 8 s( 3.42%)p 4.22( 14.46%)d23.98( 82.11%) 210. (0.00006) RY ( 8) C 8 s( 20.67%)p 1.95( 40.21%)d 1.89( 39.12%) 211. (0.00004) RY ( 9) C 8 s( 18.23%)p 2.11( 38.50%)d 2.37( 43.26%) 212. (0.00002) RY (10) C 8 s( 15.96%)p 2.22( 35.50%)d 3.04( 48.54%) 213. (0.00001) RY (11) C 8 s( 12.44%)p 1.45( 18.04%)d 5.59( 69.52%) 214. (0.00001) RY (12) C 8 s( 23.58%)p 1.61( 37.93%)d 1.63( 38.49%) 215. (0.00001) RY (13) C 8 s( 16.67%)p 2.31( 38.46%)d 2.69( 44.87%) 216. (0.00000) RY (14) C 8 s( 5.40%)p 6.72( 36.31%)d10.79( 58.29%) 217. (0.00000) RY (15) C 8 s( 6.25%)p 7.86( 49.10%)d 7.15( 44.65%) 218. (0.00000) RY (16) C 8 s( 1.39%)p57.37( 79.52%)d13.78( 19.10%) 219. (0.00000) RY (17) C 8 s( 29.44%)p 1.04( 30.74%)d 1.35( 39.82%) 220. (0.00000) RY (18) C 8 s( 0.02%)p99.99( 14.97%)d99.99( 85.02%) 221. (0.00000) RY (19) C 8 s( 36.95%)p 1.27( 46.93%)d 0.44( 16.11%) 222. (0.00000) RY (20) C 8 s( 28.80%)p 0.46( 13.16%)d 2.02( 58.04%) 223. (0.00000) RY (21) C 8 s( 19.71%)p 2.40( 47.30%)d 1.67( 32.99%) 224. (0.00000) RY (22) C 8 s( 11.80%)p 4.03( 47.57%)d 3.44( 40.62%) 225. (0.00130) RY ( 1) H 9 s( 97.11%)p 0.03( 2.89%) 0.0051 0.9853 -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 -0.0835 -0.2695 -0.5183 227. (0.00013) RY ( 3) H 9 s( 0.57%)p99.99( 99.43%) 0.0000 0.0441 0.0612 0.9926 0.0482 -0.0816 228. (0.00006) RY ( 4) H 9 s( 3.60%)p26.77( 96.40%) 229. (0.00004) RY ( 5) H 9 s( 33.61%)p 1.98( 66.39%) 230. (0.00121) RY ( 1) H 10 s( 95.36%)p 0.05( 4.64%) 0.0061 0.9764 -0.0132 -0.0002 -0.1253 0.1752 231. (0.00017) RY ( 2) H 10 s( 64.28%)p 0.56( 35.72%) -0.0142 0.1403 0.7892 -0.0196 0.2536 -0.5409 232. (0.00013) RY ( 3) H 10 s( 0.02%)p99.99( 99.98%) -0.0001 0.0037 0.0121 0.9998 0.0030 -0.0163 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 -0.2815 0.0000 236. (0.00014) RY ( 2) H 11 s( 31.34%)p 2.19( 68.66%) -0.0084 0.1152 0.5478 0.7430 0.3669 0.0000 237. (0.00014) RY ( 3) H 11 s( 38.97%)p 1.57( 61.03%) -0.0094 0.1333 0.6098 -0.6693 0.4029 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. (0.00121) RY ( 1) H 12 s( 95.36%)p 0.05( 4.64%) 0.0061 0.9764 -0.0132 -0.0002 -0.1253 -0.1752 241. (0.00017) RY ( 2) H 12 s( 64.28%)p 0.56( 35.72%) -0.0142 0.1403 0.7892 -0.0196 0.2536 0.5409 242. (0.00013) RY ( 3) H 12 s( 0.02%)p99.99( 99.98%) -0.0001 0.0037 0.0121 0.9998 0.0030 0.0163 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 0.9853 -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 -0.0835 -0.2695 0.5183 247. (0.00013) RY ( 3) H 13 s( 0.57%)p99.99( 99.43%) 0.0000 0.0441 0.0612 0.9926 0.0482 0.0816 248. (0.00006) RY ( 4) H 13 s( 3.60%)p26.77( 96.40%) 249. (0.00004) RY ( 5) H 13 s( 33.61%)p 1.98( 66.39%) 250. (0.00049) RY ( 1) H 14 s( 99.73%)p 0.00( 0.27%) 0.0023 0.9986 0.0003 0.0222 0.0471 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( 7.93%)p11.61( 92.07%) 253. (0.00004) RY ( 4) H 14 s( 91.45%)p 0.09( 8.55%) 254. (0.00001) RY ( 5) H 14 s( 0.96%)p99.99( 99.04%) 255. (0.00140) RY ( 1) H 15 s( 98.94%)p 0.01( 1.06%) 0.0038 0.9947 -0.0012 -0.0700 0.0596 0.0465 256. (0.00009) RY ( 2) H 15 s( 25.16%)p 2.97( 74.84%) 257. (0.00006) RY ( 3) H 15 s( 4.74%)p20.10( 95.26%) 258. (0.00004) RY ( 4) H 15 s( 67.23%)p 0.49( 32.77%) 259. (0.00002) RY ( 5) H 15 s( 3.99%)p24.07( 96.01%) 260. (0.00140) RY ( 1) H 16 s( 98.94%)p 0.01( 1.06%) 0.0038 0.9947 -0.0012 -0.0700 0.0596 -0.0465 261. (0.00009) RY ( 2) H 16 s( 25.16%)p 2.97( 74.84%) 262. (0.00006) RY ( 3) H 16 s( 4.74%)p20.10( 95.26%) 263. (0.00004) RY ( 4) H 16 s( 67.23%)p 0.49( 32.77%) 264. (0.00002) RY ( 5) H 16 s( 3.99%)p24.07( 96.01%) 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 32.8 -- -- -- -- 10. LP ( 2) O 3 -- -- 179.5 218.6 -- -- -- -- 11. BD ( 1) C 1- C 2 150.2 90.2 148.1 90.8 2.1 26.4 269.3 3.4 12. BD ( 1) C 1- C 8 90.2 270.0 87.8 269.9 2.3 87.5 90.0 2.3 13. BD ( 2) C 1- C 8 90.2 270.0 89.7 181.1 88.9 90.0 179.0 89.0 15. BD ( 1) C 2- O 3 90.0 87.9 -- -- -- 90.0 266.6 1.3 16. BD ( 1) C 2- C 5 150.2 270.2 153.6 268.8 3.5 31.9 91.5 2.2 17. BD ( 2) C 2- C 5 150.2 270.2 91.0 358.6 88.3 87.6 0.2 87.9 20. BD ( 1) C 4- H 15 144.5 204.9 145.5 207.4 1.7 -- -- -- 21. BD ( 1) C 4- H 16 35.5 204.9 34.5 207.4 1.7 -- -- -- 22. BD ( 1) C 5- C 6 89.8 270.0 92.2 269.7 2.4 92.5 90.1 2.3 24. BD ( 1) C 6- C 7 30.1 269.8 32.6 269.4 2.5 152.4 90.2 2.5 25. BD ( 2) C 6- C 7 30.1 269.8 88.4 359.9 88.7 90.7 1.1 88.7 27. BD ( 1) C 7- C 8 30.1 89.8 27.6 90.2 2.5 147.4 269.5 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 7.63 0.52 0.056 9. LP ( 1) O 3 38. BD*( 1) C 4- H 14 2.70 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 7.22 0.88 0.071 10. LP ( 2) O 3 35. BD*( 1) C 2- C 5 7.22 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 0.99 3.00 0.049 10. LP ( 2) O 3 116. RY ( 2) C 4 1.28 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 1.99 1.04 0.041 11. BD ( 1) C 1- C 2 48. BD*( 1) C 8- H 10 2.07 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 0.96 1.03 0.028 12. BD ( 1) C 1- C 8 34. BD*( 1) C 2- O 3 3.61 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 0.72 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 22.46 0.28 0.071 13. BD ( 2) C 1- C 8 44. BD*( 2) C 6- C 7 19.41 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 1.53 0.84 0.032 14. BD ( 1) C 1- H 9 35. BD*( 1) C 2- C 5 3.76 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 1.06 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 2.07 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 0.91 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 0.65 0.65 0.018 17. BD ( 2) C 2- C 5 44. BD*( 2) C 6- C 7 21.23 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 0.96 0.028 17. BD ( 2) C 2- C 5 161. RY ( 3) C 6 1.07 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 3.61 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 0.72 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 3.76 1.06 0.056 23. BD ( 1) C 5- H 13 34. BD*( 1) C 2- O 3 1.53 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 2.28 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 21.40 0.28 0.069 25. BD ( 2) C 6- C 7 36. BD*( 2) C 2- C 5 19.65 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 2.28 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 3.35 1.06 0.053 28. BD ( 1) C 7- H 11 41. BD*( 1) C 5- C 6 3.35 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 1.16 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 -10.17558 2. CR ( 1) C 2 1.99999 -10.22942 3. CR ( 1) O 3 1.99999 -19.14050 4. CR ( 1) C 4 1.99999 -10.22077 5. CR ( 1) C 5 1.99999 -10.17558 6. CR ( 1) C 6 1.99999 -10.17932 7. CR ( 1) C 7 1.99999 -10.17516 8. CR ( 1) C 8 1.99999 -10.17932 9. LP ( 1) O 3 1.93987 -0.49243 36(v),38(v),71(v),115(v) 39(v),40(v),35(v),30(v) 10. LP ( 2) O 3 1.93339 -0.30431 35(v),30(v),39(v),40(v) 116(v),75(v) 11. BD ( 1) C 1- C 2 1.97779 -0.60591 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 1.97609 -0.59408 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 1.67454 -0.25344 36(v),44(v),183(v) 14. BD ( 1) C 1- H 9 1.97828 -0.48412 35(v),46(v),34(v),71(v) 203(v),48(v) 15. BD ( 1) C 2- O 3 1.99029 -0.76794 41(v),31(v),117(v),38(v) 137(v),49(v) 16. BD ( 1) C 2- C 5 1.97781 -0.60589 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 1.65362 -0.25872 44(v),32(v),37(v),51(v) 161(v),94(v),38(r) 18. BD ( 1) O 3- C 4 1.98107 -0.70871 36(v),73(v) 19. BD ( 1) C 4- H 14 1.99212 -0.49524 34(v),94(v) 20. BD ( 1) C 4- H 15 1.99589 -0.49657 93(v) 21. BD ( 1) C 4- H 16 1.99589 -0.49657 93(v) 22. BD ( 1) C 5- C 6 1.97609 -0.59408 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 1.97828 -0.48412 30(v),43(v),34(v),71(v) 159(v),45(v) 24. BD ( 1) C 6- C 7 1.97920 -0.59307 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 1.66893 -0.25200 32(v),36(v),205(v),139(v) 141(v) 26. BD ( 1) C 6- H 12 1.98099 -0.48425 46(v),35(v),181(v),137(v) 47(v),42(v) 27. BD ( 1) C 7- C 8 1.97920 -0.59307 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 1.98071 -0.48240 31(v),41(v),159(v),203(v) 45(v),48(v) 29. BD ( 1) C 8- H 10 1.98099 -0.48425 43(v),30(v),181(v),49(v) 47(v),33(v) ------ non-Lewis ---------------------------------- 30. BD*( 1) C 1- C 2 0.02935 0.57144 31. BD*( 1) C 1- C 8 0.01413 0.57537 32. BD*( 2) C 1- C 8 0.33798 0.02825 33. BD*( 1) C 1- H 9 0.01342 0.43235 34. BD*( 1) C 2- O 3 0.03001 0.35262 35. BD*( 1) C 2- C 5 0.02941 0.57137 36. BD*( 2) C 2- C 5 0.36080 0.02733 37. BD*( 1) O 3- C 4 0.00826 0.28220 38. BD*( 1) C 4- H 14 0.00961 0.39012 39. BD*( 1) C 4- H 15 0.01954 0.37758 40. BD*( 1) C 4- H 16 0.01954 0.37758 41. BD*( 1) C 5- C 6 0.01413 0.57536 42. BD*( 1) C 5- H 13 0.01342 0.43235 43. BD*( 1) C 6- C 7 0.01516 0.57521 44. BD*( 2) C 6- C 7 0.34068 0.02908 45. BD*( 1) C 6- H 12 0.01403 0.43305 46. BD*( 1) C 7- C 8 0.01516 0.57521 47. BD*( 1) C 7- H 11 0.01397 0.43641 48. BD*( 1) C 8- H 10 0.01403 0.43305 49. RY ( 1) C 1 0.00534 1.43580 50. RY ( 2) C 1 0.00230 1.04358 51. RY ( 3) C 1 0.00115 0.46111 52. RY ( 4) C 1 0.00075 1.42512 53. RY ( 5) C 1 0.00048 2.16710 54. RY ( 6) C 1 0.00024 2.07577 55. RY ( 7) C 1 0.00020 2.48636 56. RY ( 8) C 1 0.00015 2.10443 57. RY ( 9) C 1 0.00006 1.73719 58. RY (10) C 1 0.00004 2.29930 59. RY (11) C 1 0.00003 1.88099 60. RY (12) C 1 0.00002 3.50087 61. RY (13) C 1 0.00001 2.15786 62. RY (14) C 1 0.00001 3.46480 63. RY (15) C 1 0.00000 3.17644 64. RY (16) C 1 0.00000 2.87381 65. RY (17) C 1 0.00000 6.34581 66. RY (18) C 1 0.00000 5.39280 67. RY (19) C 1 0.00000 3.23143 68. RY (20) C 1 0.00000 6.86667 69. RY (21) C 1 0.00000 3.55779 70. RY (22) C 1 0.00000 4.46158 71. RY ( 1) C 2 0.00606 1.41639 72. RY ( 2) C 2 0.00293 1.55448 73. RY ( 3) C 2 0.00224 1.00985 74. RY ( 4) C 2 0.00200 1.19390 75. RY ( 5) C 2 0.00132 2.69196 76. RY ( 6) C 2 0.00066 1.53540 77. RY ( 7) C 2 0.00057 2.42398 78. RY ( 8) C 2 0.00033 2.18479 79. RY ( 9) C 2 0.00027 1.49038 80. RY (10) C 2 0.00023 3.28555 81. RY (11) C 2 0.00015 3.50219 82. RY (12) C 2 0.00004 2.62150 83. RY (13) C 2 0.00004 2.08571 84. RY (14) C 2 0.00002 3.20226 85. RY (15) C 2 0.00001 2.13990 86. RY (16) C 2 0.00001 0.99611 87. RY (17) C 2 0.00000 3.73068 88. RY (18) C 2 0.00000 2.21751 89. RY (19) C 2 0.00000 11.51212 90. RY (20) C 2 0.00000 4.83133 91. RY (21) C 2 0.00000 4.83205 92. RY (22) C 2 0.00000 2.79955 93. RY ( 1) O 3 0.00660 0.64723 94. RY ( 2) O 3 0.00329 0.70611 95. RY ( 3) O 3 0.00065 1.28094 96. RY ( 4) O 3 0.00043 0.69243 97. RY ( 5) O 3 0.00024 1.99971 98. RY ( 6) O 3 0.00009 2.21928 99. RY ( 7) O 3 0.00007 1.95472 100. RY ( 8) O 3 0.00006 5.28689 101. RY ( 9) O 3 0.00004 2.20289 102. RY (10) O 3 0.00002 2.31813 103. RY (11) O 3 0.00001 2.37220 104. RY (12) O 3 0.00001 1.98238 105. RY (13) O 3 0.00000 3.20927 106. RY (14) O 3 0.00000 5.13626 107. RY (15) O 3 0.00000 3.50688 108. RY (16) O 3 0.00000 30.82950 109. RY (17) O 3 0.00000 5.47015 110. RY (18) O 3 0.00000 6.66976 111. RY (19) O 3 0.00000 5.89948 112. RY (20) O 3 0.00000 8.35504 113. RY (21) O 3 0.00000 4.87805 114. RY (22) O 3 0.00000 21.01528 115. RY ( 1) C 4 0.00222 1.50004 116. RY ( 2) C 4 0.00166 1.51381 117. RY ( 3) C 4 0.00095 1.03623 118. RY ( 4) C 4 0.00031 0.69297 119. RY ( 5) C 4 0.00012 3.80257 120. RY ( 6) C 4 0.00009 3.51803 121. RY ( 7) C 4 0.00002 1.88691 122. RY ( 8) C 4 0.00002 1.05456 123. RY ( 9) C 4 0.00001 6.51739 124. RY (10) C 4 0.00000 5.14778 125. RY (11) C 4 0.00000 2.70752 126. RY (12) C 4 0.00000 3.55224 127. RY (13) C 4 0.00000 4.03432 128. RY (14) C 4 0.00000 1.60693 129. RY (15) C 4 0.00000 3.56883 130. RY (16) C 4 0.00000 3.22821 131. RY (17) C 4 0.00000 1.75951 132. RY (18) C 4 0.00000 1.73546 133. RY (19) C 4 0.00000 1.86963 134. RY (20) C 4 0.00000 2.29287 135. RY (21) C 4 0.00000 3.05402 136. RY (22) C 4 0.00000 4.75034 137. RY ( 1) C 5 0.00535 1.43495 138. RY ( 2) C 5 0.00230 1.04353 139. RY ( 3) C 5 0.00118 0.47193 140. RY ( 4) C 5 0.00075 1.44889 141. RY ( 5) C 5 0.00047 2.12114 142. RY ( 6) C 5 0.00024 2.08693 143. RY ( 7) C 5 0.00021 2.45708 144. RY ( 8) C 5 0.00015 2.11677 145. RY ( 9) C 5 0.00006 1.75239 146. RY (10) C 5 0.00004 2.29828 147. RY (11) C 5 0.00003 1.87937 148. RY (12) C 5 0.00002 3.50400 149. RY (13) C 5 0.00001 2.16000 150. RY (14) C 5 0.00001 3.46557 151. RY (15) C 5 0.00000 3.17537 152. RY (16) C 5 0.00000 2.87355 153. RY (17) C 5 0.00000 6.34555 154. RY (18) C 5 0.00000 4.46156 155. RY (19) C 5 0.00000 3.23139 156. RY (20) C 5 0.00000 3.55784 157. RY (21) C 5 0.00000 6.86776 158. RY (22) C 5 0.00000 5.39275 159. RY ( 1) C 6 0.00561 1.37481 160. RY ( 2) C 6 0.00172 1.36026 161. RY ( 3) C 6 0.00094 0.43855 162. RY ( 4) C 6 0.00050 2.20962 163. RY ( 5) C 6 0.00044 2.22165 164. RY ( 6) C 6 0.00023 2.86759 165. RY ( 7) C 6 0.00009 2.28810 166. RY ( 8) C 6 0.00006 1.77618 167. RY ( 9) C 6 0.00004 1.97358 168. RY (10) C 6 0.00002 2.88713 169. RY (11) C 6 0.00001 2.22420 170. RY (12) C 6 0.00001 1.44474 171. RY (13) C 6 0.00001 5.04149 172. RY (14) C 6 0.00000 2.75555 173. RY (15) C 6 0.00000 2.50494 174. RY (16) C 6 0.00000 2.67741 175. RY (17) C 6 0.00000 3.24904 176. RY (18) C 6 0.00000 5.42538 177. RY (19) C 6 0.00000 1.91434 178. RY (20) C 6 0.00000 1.98299 179. RY (21) C 6 0.00000 5.64190 180. RY (22) C 6 0.00000 8.09457 181. RY ( 1) C 7 0.00555 1.36647 182. RY ( 2) C 7 0.00171 1.39704 183. RY ( 3) C 7 0.00118 0.41882 184. RY ( 4) C 7 0.00043 2.13748 185. RY ( 5) C 7 0.00039 2.59275 186. RY ( 6) C 7 0.00030 1.90515 187. RY ( 7) C 7 0.00009 3.49356 188. RY ( 8) C 7 0.00005 2.28058 189. RY ( 9) C 7 0.00004 2.81572 190. RY (10) C 7 0.00001 1.92434 191. RY (11) C 7 0.00001 2.58840 192. RY (12) C 7 0.00001 1.89606 193. RY (13) C 7 0.00000 2.21291 194. RY (14) C 7 0.00000 2.61843 195. RY (15) C 7 0.00000 7.39836 196. RY (16) C 7 0.00000 4.40992 197. RY (17) C 7 0.00000 1.71742 198. RY (18) C 7 0.00000 3.37728 199. RY (19) C 7 0.00000 2.78833 200. RY (20) C 7 0.00000 1.96713 201. RY (21) C 7 0.00000 2.20358 202. RY (22) C 7 0.00000 9.89268 203. RY ( 1) C 8 0.00561 1.37479 204. RY ( 2) C 8 0.00172 1.35951 205. RY ( 3) C 8 0.00094 0.44641 206. RY ( 4) C 8 0.00050 2.19825 207. RY ( 5) C 8 0.00044 2.22948 208. RY ( 6) C 8 0.00023 2.86709 209. RY ( 7) C 8 0.00009 2.28848 210. RY ( 8) C 8 0.00006 1.77460 211. RY ( 9) C 8 0.00004 1.97422 212. RY (10) C 8 0.00002 2.88681 213. RY (11) C 8 0.00001 2.22273 214. RY (12) C 8 0.00001 1.44542 215. RY (13) C 8 0.00001 5.04111 216. RY (14) C 8 0.00000 2.75377 217. RY (15) C 8 0.00000 1.98368 218. RY (16) C 8 0.00000 2.67751 219. RY (17) C 8 0.00000 5.42546 220. RY (18) C 8 0.00000 3.24905 221. RY (19) C 8 0.00000 8.09469 222. RY (20) C 8 0.00000 1.91433 223. RY (21) C 8 0.00000 5.64181 224. RY (22) C 8 0.00000 2.50500 225. RY ( 1) H 9 0.00130 0.73938 226. RY ( 2) H 9 0.00025 2.67334 227. RY ( 3) H 9 0.00013 1.82334 228. RY ( 4) H 9 0.00006 2.21094 229. RY ( 5) H 9 0.00004 2.21456 230. RY ( 1) H 10 0.00121 0.85272 231. RY ( 2) H 10 0.00017 2.52086 232. RY ( 3) H 10 0.00013 1.80402 233. RY ( 4) H 10 0.00004 2.19900 234. RY ( 5) H 10 0.00002 2.26399 235. RY ( 1) H 11 0.00095 0.98517 236. RY ( 2) H 11 0.00014 2.07765 237. RY ( 3) H 11 0.00014 2.13628 238. RY ( 4) H 11 0.00004 2.19975 239. RY ( 5) H 11 0.00002 2.25639 240. RY ( 1) H 12 0.00121 0.85272 241. RY ( 2) H 12 0.00017 2.52086 242. RY ( 3) H 12 0.00013 1.80402 243. RY ( 4) H 12 0.00004 2.19900 244. RY ( 5) H 12 0.00002 2.26399 245. RY ( 1) H 13 0.00130 0.73938 246. RY ( 2) H 13 0.00025 2.67334 247. RY ( 3) H 13 0.00013 1.82334 248. RY ( 4) H 13 0.00006 2.21094 249. RY ( 5) H 13 0.00004 2.21456 250. RY ( 1) H 14 0.00049 0.43944 251. RY ( 2) H 14 0.00006 1.86479 252. RY ( 3) H 14 0.00006 2.29093 253. RY ( 4) H 14 0.00004 2.46035 254. RY ( 5) H 14 0.00001 2.11932 255. RY ( 1) H 15 0.00140 0.45375 256. RY ( 2) H 15 0.00009 2.07929 257. RY ( 3) H 15 0.00006 2.10827 258. RY ( 4) H 15 0.00004 2.34316 259. RY ( 5) H 15 0.00002 2.21253 260. RY ( 1) H 16 0.00140 0.45375 261. RY ( 2) H 16 0.00009 2.07929 262. RY ( 3) H 16 0.00006 2.10827 263. RY ( 4) H 16 0.00004 2.34316 264. RY ( 5) H 16 0.00002 2.21253 ------------------------------- Total Lewis 56.59094 ( 97.5706%) Valence non-Lewis 1.31262 ( 2.2631%) Rydberg non-Lewis 0.09643 ( 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*=1.40906, f(w)=0.97221 converged after 67 iterations Reference 2: rho*=1.40906, f(w)=0.97221 converged after 67 iterations Multi-ref( 2): D(W)=0.03775, F(W)=0.00000 converged after**** iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.50000 1.40906 0.05205 0.97221 0.98167 0.98167 2 0.50000 1.40906 0.05205 0.97221 0.98167 0.98167 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* 35.30 2* 35.30 ( 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 2.40 ( C 1- C 2), C 1- C 8, ( C 7- C 8), C 7 4 1.90 ( C 1- C 2), C 2- C 5, ( C 5- C 6), C 6 5 1.90 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 6 1.87 ( C 1- C 2), C 2- C 5, ( C 5- C 6), C 1 7 1.87 ( 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 0.86 ( 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 0.40 ( C 1- C 2), C 2- O 3, ( O 3- C 4), C 1 16 0.40 ( 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 0.22 ( C 6- C 7), C 7- C 8, ( C 8- H 10), H 10 32 0.22 C 6- C 7, ( C 6- H 12), ( C 7- C 8), H 12 33 0.22 ( C 1- C 2), C 1- C 8, C 2- C 5, ( C 5- C 6), ( C 8- H 10), H 10 34 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), 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 2- C 5), C 5- C 6, ( C 6- H 12), H 12 52 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 53 0.19 ( C 1- C 2), C 1- 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 1- H 9), ( C 2- C 5), H 9 56 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 57 0.18 ( C 1- C 2), C 2- C 5, ( C 5- H 13), H 13 58 0.18 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 1.02 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0522 1.4552 0.0000 0.0000 0.0000 0.0000 0.0000 1.4741 0.9826 c --- 1.4177 0.0000 0.0000 0.0000 0.0000 0.0000 1.4328 0.7697 i --- 0.0375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0413 0.2129 2. C t 1.4552 0.0268 1.0261 0.0000 1.4552 0.0000 0.0000 0.0000 0.0000 c 1.4177 --- 0.6395 0.0000 1.4177 0.0000 0.0000 0.0000 0.0000 i 0.0375 --- 0.3866 0.0000 0.0375 0.0000 0.0000 0.0000 0.0000 3. O t 0.0000 1.0261 1.9525 1.0173 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6395 --- 0.6263 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.3866 --- 0.3910 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0173 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6263 --- 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 1.4552 0.0000 0.0000 0.0522 1.4741 0.0000 0.0000 0.0000 c 0.0000 1.4177 0.0000 0.0000 --- 1.4328 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 1.4828 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.4328 --- 1.4371 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 1.4828 0.0328 1.4828 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4371 --- 1.4371 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 1.4828 0.0290 0.0000 c 1.4328 0.0000 0.0000 0.0000 0.0000 0.0000 1.4371 --- 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 0.7785 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 0.7785 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 0.9914 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 0.9914 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 0.7785 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 0.7785 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 3.9118 3.6201 0.2917 2. C 3.9365 3.4749 0.4616 3. O 2.0434 1.2658 0.7776 4. C 3.9867 3.0593 0.9274 5. C 3.9118 3.6201 0.2917 6. C 3.9404 3.6484 0.2920 7. C 3.9485 3.6521 0.2964 8. C 3.9404 3.6484 0.2920 9. H 0.9826 0.7697 0.2129 10. H 0.9836 0.7785 0.2050 11. H 0.9830 0.7780 0.2050 12. H 0.9836 0.7785 0.2050 13. H 0.9826 0.7697 0.2129 14. H 0.9914 0.8048 0.1866 15. H 0.9890 0.8141 0.1749 16. H 0.9890 0.8141 0.1749 $NRTSTR STR ! Wgt = 35.30% 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 = 35.30% 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-13362/200466/Gau-20126.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= -346.872469092 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,1,1.3918462\O,2,1.381229916,1,119 .8137953\C,3,1.427084063,2,114.5720929,1,-91.32616026,0\C,2,1.3918462, 1,120.3188668,3,177.3341001,0\C,5,1.391113046,2,119.6860828,4,-145.084 0716,0\C,6,1.391724656,5,120.2946478,4,-45.1479498,0\C,1,1.391113046,2 ,119.6860828,7,0.00292544,0\H,1,1.083396033,2,119.1959536,8,179.119925 4,0\H,8,1.083722984,1,119.6511548,7,179.621446,0\H,7,1.083231149,6,120 .1397712,8,-179.5639126,0\H,6,1.083722984,5,119.6511548,7,-179.621446, 0\H,5,1.083396033,2,119.1959536,6,-179.1199254,0\H,4,1.088939859,3,106 .5422949,13,-122.6489292,0\H,4,1.094911156,3,111.0961338,14,119.174949 5,0\H,4,1.094911156,3,111.0961338,14,-119.1749495,0\\Version=EM64L-G09 RevD.01\State=1-A'\HF=-346.8724691\RMSD=2.603e-09\Dipole=-0.1021694,-0 .5034579,-0.0451127\Quadrupole=1.5307581,-3.3846291,1.853871,-2.636011 3,-0.1397766,-1.3695684\PG=CS [SG(C3H2O1),X(C4H6)]\\@ THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 5 minutes 39.5 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 14 21:08:32 2018.