Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124516/Gau-6709.inp" -scrdir="/scratch/webmo-13362/124516/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6710. 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 22-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N M062X/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=-55/1,2,3; 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; --------------- Piperonaldehyde --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 C 7 B9 8 A8 3 D7 0 O 10 B10 7 A9 8 D8 0 H 10 B11 7 A10 8 D9 0 H 6 B12 7 A11 8 D10 0 H 5 B13 6 A12 7 D11 0 O 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.42106 B2 1.36647 B3 1.39396 B4 1.37243 B5 1.39846 B6 1.3879 B7 1.36497 B8 1.08184 B9 1.47625 B10 1.20378 B11 1.10736 B12 1.08394 B13 1.08084 B14 1.42715 B15 1.09405 B16 1.08759 A1 105.72652 A2 109.10132 A3 122.3926 A4 116.25293 A5 121.44005 A6 122.03489 A7 123.22025 A8 119.34853 A9 124.3375 A10 114.9318 A11 119.07597 A12 122.36079 A13 107.2337 A14 109.58035 A15 109.5616 D1 10.40509 D2 178.24752 D3 0.18574 D4 -0.14372 D5 -0.00092 D6 179.54863 D7 -179.84586 D8 0.25063 D9 -179.69368 D10 -179.92159 D11 179.76944 D12 -16.36209 D13 101.92705 D14 -134.8994 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.421058 3 6 0 1.315314 0.000000 1.791433 4 6 0 2.105549 0.237896 0.668024 5 6 0 3.473150 0.329771 0.737188 6 6 0 4.040748 0.166957 2.004867 7 6 0 3.255711 -0.070786 3.124452 8 6 0 1.854221 -0.157134 3.035632 9 1 0 1.258915 -0.335348 3.921200 10 6 0 3.908881 -0.234197 4.438218 11 8 0 3.320991 -0.445493 5.467210 12 1 0 5.012748 -0.147379 4.424730 13 1 0 5.117138 0.224547 2.118842 14 1 0 4.069886 0.519060 -0.143888 15 8 0 1.307872 0.383988 -0.422821 16 1 0 -0.213029 -1.008533 -0.366648 17 1 0 -0.723378 0.725923 -0.364146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421058 0.000000 3 C 2.222450 1.366466 0.000000 4 C 2.221753 2.248775 1.393956 0.000000 5 C 3.565805 3.555165 2.424136 1.372428 0.000000 6 C 4.513868 4.086117 2.738871 2.353121 1.398459 7 C 4.512967 3.675081 2.355226 2.729871 2.430382 8 C 3.560603 2.463672 1.364970 2.413459 2.853219 9 H 4.131965 2.819227 2.156745 3.410066 3.934864 10 C 5.918781 4.943425 3.713072 4.205857 3.769024 11 O 6.412319 5.253455 4.211002 4.997650 4.795550 12 H 6.687869 5.845632 4.541694 4.765824 4.024426 13 H 5.543015 5.169374 3.822497 3.342861 2.150055 14 H 4.105374 4.391178 3.406252 2.144032 1.080841 15 O 1.427148 2.293003 2.247314 1.359255 2.457029 16 H 1.094053 2.063592 2.830245 2.828416 4.073994 17 H 1.087586 2.058444 3.054464 3.050635 4.356687 6 7 8 9 10 6 C 0.000000 7 C 1.387903 0.000000 8 C 2.438937 1.406954 0.000000 9 H 3.415148 2.166101 1.081840 0.000000 10 C 2.469718 1.476250 2.488938 2.701824 0.000000 11 O 3.589006 2.373432 2.854319 2.579619 1.203780 12 H 2.626657 2.187182 3.450504 3.792115 1.107358 13 H 1.083939 2.136208 3.410691 4.295097 2.655152 14 H 2.177607 3.419480 3.933924 5.015626 4.646397 15 O 3.661882 4.072351 3.542910 4.403448 5.547711 16 H 5.010037 5.009921 4.071108 4.583169 6.377811 17 H 5.349912 5.351468 4.356868 4.839418 6.741094 11 12 13 14 15 11 O 0.000000 12 H 2.009397 0.000000 13 H 3.858324 2.338021 0.000000 14 H 5.742441 4.712260 2.510662 0.000000 15 O 6.279582 6.124313 4.582138 2.779347 0.000000 16 H 6.843991 7.141963 6.009062 4.552639 2.062864 17 H 7.192624 7.523239 6.366179 4.802779 2.060665 16 17 16 H 0.000000 17 H 1.807983 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.888618 -0.683082 0.130106 2 8 0 1.727292 -1.472148 -0.089214 3 6 0 0.673401 -0.604316 -0.030807 4 6 0 1.158516 0.702474 -0.022106 5 6 0 0.328011 1.794928 -0.003032 6 6 0 -1.044705 1.528228 0.011418 7 6 0 -1.529652 0.227828 0.003613 8 6 0 -0.663302 -0.880486 -0.020845 9 1 0 -1.060770 -1.886574 -0.034445 10 6 0 -2.988949 0.005282 0.019055 11 8 0 -3.510416 -1.079684 0.016528 12 1 0 -3.601674 0.927575 0.032690 13 1 0 -1.748159 2.352645 0.031729 14 1 0 0.721846 2.801460 -0.000898 15 8 0 2.516832 0.680530 -0.067606 16 1 0 3.232088 -0.814672 1.160477 17 1 0 3.655369 -0.955155 -0.591636 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8930181 0.7578027 0.6035807 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 0.8588500000D+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 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 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 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 **** 11 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 **** 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 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 **** 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 **** 17 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 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 575.9725484583 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.95D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.55D-07 NBFU= 332 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. 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(RM062X) = -534.060040968 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0034 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.68922 -19.68458 -19.62342 -10.67512 -10.63032 Alpha occ. eigenvalues -- -10.62772 -10.62169 -10.56842 -10.56640 -10.56411 Alpha occ. eigenvalues -- -10.56177 -1.27885 -1.18097 -1.17637 -0.99198 Alpha occ. eigenvalues -- -0.89085 -0.87507 -0.80048 -0.74657 -0.73273 Alpha occ. eigenvalues -- -0.68131 -0.62926 -0.62649 -0.61582 -0.58197 Alpha occ. eigenvalues -- -0.54194 -0.53400 -0.52481 -0.49823 -0.49636 Alpha occ. eigenvalues -- -0.49056 -0.47739 -0.46932 -0.46267 -0.43270 Alpha occ. eigenvalues -- -0.39954 -0.33640 -0.32331 -0.28561 Alpha virt. eigenvalues -- -0.03214 0.00652 0.00917 0.01571 0.02704 Alpha virt. eigenvalues -- 0.03286 0.03455 0.04076 0.04862 0.05375 Alpha virt. eigenvalues -- 0.06295 0.07396 0.08182 0.08599 0.09139 Alpha virt. eigenvalues -- 0.10565 0.10821 0.11929 0.12514 0.12567 Alpha virt. eigenvalues -- 0.13966 0.14060 0.15131 0.15563 0.15843 Alpha virt. eigenvalues -- 0.16511 0.16728 0.17438 0.18503 0.19833 Alpha virt. eigenvalues -- 0.20520 0.21588 0.22002 0.22197 0.22340 Alpha virt. eigenvalues -- 0.22720 0.22815 0.23586 0.23689 0.24894 Alpha virt. eigenvalues -- 0.25123 0.25851 0.27238 0.28168 0.29046 Alpha virt. eigenvalues -- 0.29802 0.30703 0.30886 0.31715 0.31899 Alpha virt. eigenvalues -- 0.32534 0.33340 0.33644 0.35050 0.35790 Alpha virt. eigenvalues -- 0.36600 0.38489 0.39579 0.41270 0.43551 Alpha virt. eigenvalues -- 0.44366 0.47030 0.47195 0.49077 0.50161 Alpha virt. eigenvalues -- 0.51615 0.52109 0.52861 0.54074 0.54654 Alpha virt. eigenvalues -- 0.55910 0.57099 0.58755 0.60661 0.61698 Alpha virt. eigenvalues -- 0.62187 0.62880 0.63856 0.65462 0.66012 Alpha virt. eigenvalues -- 0.66853 0.68111 0.68811 0.70169 0.70702 Alpha virt. eigenvalues -- 0.71679 0.72019 0.73083 0.74899 0.76352 Alpha virt. eigenvalues -- 0.77893 0.79036 0.79509 0.81451 0.81774 Alpha virt. eigenvalues -- 0.82561 0.83080 0.83824 0.85350 0.87138 Alpha virt. eigenvalues -- 0.87542 0.90085 0.91494 0.91625 0.93741 Alpha virt. eigenvalues -- 0.95902 0.96088 0.97239 0.99198 1.00299 Alpha virt. eigenvalues -- 1.02312 1.04173 1.07552 1.08879 1.09179 Alpha virt. eigenvalues -- 1.11591 1.13345 1.14408 1.15727 1.18284 Alpha virt. eigenvalues -- 1.19128 1.19620 1.20872 1.23127 1.23419 Alpha virt. eigenvalues -- 1.24623 1.25135 1.26306 1.27163 1.29739 Alpha virt. eigenvalues -- 1.31118 1.34574 1.35427 1.36012 1.38294 Alpha virt. eigenvalues -- 1.38758 1.40638 1.44007 1.46342 1.48709 Alpha virt. eigenvalues -- 1.50886 1.51793 1.53516 1.58579 1.60718 Alpha virt. eigenvalues -- 1.61014 1.61912 1.65069 1.66759 1.68185 Alpha virt. eigenvalues -- 1.74087 1.75254 1.76767 1.78040 1.78744 Alpha virt. eigenvalues -- 1.80652 1.84117 1.84565 1.87843 1.89489 Alpha virt. eigenvalues -- 1.92582 1.98502 1.99853 2.01355 2.03747 Alpha virt. eigenvalues -- 2.07408 2.11550 2.12465 2.18314 2.21611 Alpha virt. eigenvalues -- 2.22822 2.24621 2.27065 2.28093 2.38069 Alpha virt. eigenvalues -- 2.39651 2.43955 2.46013 2.49727 2.54267 Alpha virt. eigenvalues -- 2.54756 2.58009 2.61350 2.63796 2.65700 Alpha virt. eigenvalues -- 2.69480 2.69606 2.72916 2.74470 2.76225 Alpha virt. eigenvalues -- 2.76774 2.79031 2.88162 2.90321 2.91896 Alpha virt. eigenvalues -- 2.96007 2.97211 2.97926 2.98602 3.07881 Alpha virt. eigenvalues -- 3.11176 3.14354 3.14907 3.16967 3.18322 Alpha virt. eigenvalues -- 3.20899 3.25123 3.26019 3.28205 3.31433 Alpha virt. eigenvalues -- 3.32342 3.33293 3.34188 3.35265 3.35961 Alpha virt. eigenvalues -- 3.38163 3.39043 3.41991 3.43402 3.43864 Alpha virt. eigenvalues -- 3.46303 3.47668 3.49944 3.52216 3.57119 Alpha virt. eigenvalues -- 3.57904 3.59512 3.59796 3.60891 3.61938 Alpha virt. eigenvalues -- 3.62797 3.66040 3.67749 3.69262 3.70097 Alpha virt. eigenvalues -- 3.74144 3.76541 3.80442 3.81080 3.86160 Alpha virt. eigenvalues -- 3.89387 3.94019 3.95210 3.98629 4.01317 Alpha virt. eigenvalues -- 4.04154 4.07231 4.08586 4.12438 4.17064 Alpha virt. eigenvalues -- 4.18359 4.20196 4.42431 4.49111 4.65670 Alpha virt. eigenvalues -- 4.77189 4.88308 5.13516 5.15373 5.17621 Alpha virt. eigenvalues -- 5.28290 5.36723 5.52837 5.66454 5.79748 Alpha virt. eigenvalues -- 6.04241 6.14859 6.80790 6.87688 6.94883 Alpha virt. eigenvalues -- 6.96192 6.99728 7.01182 7.05083 7.08607 Alpha virt. eigenvalues -- 7.09970 7.20676 7.24027 7.29468 7.32101 Alpha virt. eigenvalues -- 7.41628 7.49355 23.77992 24.02499 24.06916 Alpha virt. eigenvalues -- 24.14063 24.16902 24.21509 24.25356 24.30549 Alpha virt. eigenvalues -- 50.10846 50.11970 50.15702 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.68922 -19.68458 -19.62342 -10.67512 -10.63032 1 1 C 1S 0.00001 0.00002 0.00000 0.56425 0.00000 2 2S -0.00008 -0.00008 0.00000 0.46364 0.00000 3 2PX 0.00002 0.00005 0.00001 -0.00114 0.00000 4 2PY -0.00005 0.00002 0.00000 0.00045 -0.00001 5 2PZ 0.00000 0.00000 0.00000 -0.00033 0.00000 6 3S 0.00007 0.00009 -0.00002 0.01383 -0.00004 7 3PX -0.00029 -0.00086 -0.00004 0.00042 0.00000 8 3PY 0.00094 -0.00052 0.00002 -0.00022 0.00002 9 3PZ -0.00009 -0.00011 -0.00001 0.00026 0.00000 10 4S 0.00497 0.00497 0.00020 -0.00727 0.00035 11 4PX -0.00110 -0.00245 0.00010 0.00323 -0.00014 12 4PY 0.00261 -0.00117 0.00006 -0.00125 0.00013 13 4PZ -0.00043 -0.00056 -0.00013 0.00074 -0.00002 14 5S -0.00327 -0.00039 0.00155 -0.01687 -0.00275 15 5PX 0.00050 0.00026 -0.00050 0.00357 0.00078 16 5PY -0.00092 0.00044 0.00004 -0.00129 0.00005 17 5PZ 0.00016 0.00002 -0.00007 0.00026 0.00010 18 6D 0 -0.00005 -0.00005 0.00000 -0.00035 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00011 0.00000 20 6D-1 -0.00001 0.00001 0.00000 -0.00003 0.00000 21 6D+2 -0.00008 0.00002 0.00000 0.00005 0.00000 22 6D-2 -0.00003 0.00008 -0.00001 -0.00004 0.00000 23 7D 0 -0.00020 -0.00023 -0.00006 0.00187 -0.00002 24 7D+1 0.00016 0.00028 0.00000 -0.00041 0.00000 25 7D-1 -0.00021 0.00005 -0.00001 0.00014 0.00000 26 7D+2 -0.00043 0.00044 -0.00005 -0.00034 -0.00001 27 7D-2 -0.00054 0.00051 0.00003 0.00034 -0.00005 28 2 O 1S -0.00082 0.55289 0.00000 -0.00004 0.00000 29 2S -0.00069 0.46940 0.00000 -0.00012 0.00000 30 2PX -0.00001 0.00002 0.00000 0.00015 0.00000 31 2PY 0.00001 0.00146 0.00000 0.00008 0.00000 32 2PZ 0.00000 0.00025 0.00000 0.00003 0.00000 33 3S -0.00013 0.01007 0.00001 0.00088 0.00005 34 3PX 0.00003 -0.00015 0.00001 0.00031 -0.00004 35 3PY -0.00005 -0.00023 -0.00001 0.00025 0.00001 36 3PZ 0.00000 -0.00006 -0.00001 0.00005 0.00000 37 4S 0.00186 -0.01378 -0.00027 -0.00062 0.00077 38 4PX -0.00046 0.00117 0.00000 -0.00206 -0.00018 39 4PY 0.00045 -0.00396 -0.00004 -0.00103 0.00011 40 4PZ 0.00014 -0.00044 0.00001 -0.00025 0.00002 41 5S 0.00306 -0.00651 0.00010 0.00204 -0.00024 42 5PX 0.00025 0.00013 -0.00011 0.00274 0.00011 43 5PY 0.00062 -0.00179 -0.00010 0.00181 0.00005 44 5PZ 0.00013 -0.00029 0.00001 0.00033 0.00002 45 6D 0 -0.00002 -0.00024 0.00000 -0.00013 -0.00001 46 6D+1 -0.00001 0.00003 0.00000 0.00007 0.00000 47 6D-1 -0.00001 0.00004 0.00000 0.00005 0.00000 48 6D+2 0.00000 0.00010 0.00000 0.00007 0.00000 49 6D-2 0.00002 -0.00003 0.00000 0.00027 0.00000 50 7D 0 0.00007 0.00069 -0.00001 0.00042 0.00007 51 7D+1 0.00003 -0.00009 0.00000 -0.00024 0.00000 52 7D-1 0.00004 -0.00014 0.00000 -0.00017 0.00000 53 7D+2 0.00005 -0.00019 0.00000 -0.00024 0.00001 54 7D-2 -0.00011 0.00007 0.00000 -0.00098 0.00001 55 3 C 1S -0.00001 0.00002 0.00000 -0.00011 -0.00009 56 2S 0.00003 -0.00009 -0.00001 -0.00002 -0.00005 57 2PX 0.00005 0.00000 -0.00001 0.00001 -0.00008 58 2PY 0.00002 -0.00004 -0.00002 0.00001 0.00007 59 2PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 60 3S -0.00029 0.00013 0.00011 -0.00102 -0.00020 61 3PX -0.00051 0.00083 0.00006 -0.00058 0.00064 62 3PY -0.00029 -0.00054 0.00014 0.00005 -0.00043 63 3PZ 0.00003 -0.00003 -0.00001 0.00006 -0.00001 64 4S 0.00542 0.00520 -0.00086 0.00167 0.00514 65 4PX -0.01083 0.01148 0.00050 0.00059 -0.00233 66 4PY -0.00008 -0.00480 -0.00058 0.00099 0.00096 67 4PZ 0.00011 -0.00040 0.00000 0.00002 0.00002 68 5S -0.01304 -0.00314 -0.00280 0.00050 0.00416 69 5PX -0.00263 -0.00160 -0.00450 0.00482 0.00332 70 5PY -0.00232 -0.00498 -0.00266 -0.00749 -0.00107 71 5PZ -0.00037 0.00025 -0.00006 0.00026 0.00005 72 6D 0 0.00002 0.00001 0.00000 0.00012 0.00005 73 6D+1 0.00001 0.00001 0.00000 0.00001 0.00000 74 6D-1 0.00000 0.00001 0.00000 -0.00001 0.00000 75 6D+2 0.00000 0.00000 0.00002 -0.00012 -0.00007 76 6D-2 -0.00003 -0.00014 0.00001 0.00001 0.00001 77 7D 0 -0.00009 -0.00080 0.00006 -0.00073 -0.00039 78 7D+1 -0.00006 -0.00011 0.00001 0.00006 0.00001 79 7D-1 0.00002 0.00002 0.00001 -0.00001 -0.00002 80 7D+2 0.00014 0.00018 -0.00006 0.00099 0.00002 81 7D-2 0.00013 0.00003 -0.00017 0.00045 0.00164 82 4 C 1S 0.00002 -0.00001 0.00000 -0.00013 -0.00010 83 2S -0.00009 0.00003 0.00000 -0.00003 -0.00008 84 2PX 0.00003 0.00003 0.00000 0.00000 0.00001 85 2PY 0.00003 -0.00003 0.00002 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 87 3S 0.00011 -0.00030 0.00006 -0.00102 0.00000 88 3PX 0.00096 -0.00017 0.00000 -0.00045 -0.00011 89 3PY -0.00013 0.00044 -0.00011 0.00030 0.00007 90 3PZ -0.00001 0.00002 -0.00001 0.00006 0.00000 91 4S 0.00658 0.00405 -0.00124 0.00184 -0.00544 92 4PX 0.01178 -0.00728 0.00123 -0.00046 0.00344 93 4PY -0.00384 0.00605 -0.00122 -0.00053 -0.00028 94 4PZ -0.00037 0.00015 -0.00002 0.00001 -0.00005 95 5S -0.01441 -0.00100 -0.00276 -0.00156 0.00060 96 5PX 0.00830 -0.00068 0.00149 0.00917 0.00083 97 5PY -0.01136 -0.00573 -0.00546 -0.00109 0.00331 98 5PZ 0.00020 -0.00040 -0.00007 0.00031 0.00002 99 6D 0 0.00001 0.00003 0.00000 0.00012 -0.00003 100 6D+1 0.00001 0.00001 0.00000 0.00001 0.00000 101 6D-1 -0.00002 -0.00001 0.00000 0.00000 0.00000 102 6D+2 0.00014 0.00002 -0.00001 -0.00003 -0.00002 103 6D-2 0.00002 0.00000 -0.00002 0.00012 -0.00002 104 7D 0 -0.00085 -0.00008 0.00002 -0.00071 0.00036 105 7D+1 -0.00008 -0.00006 0.00000 0.00004 -0.00003 106 7D-1 0.00008 0.00003 0.00000 -0.00002 -0.00002 107 7D+2 0.00005 -0.00002 0.00017 -0.00029 0.00142 108 7D-2 -0.00015 -0.00001 0.00003 -0.00098 0.00030 109 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7D 0 0.00442 159 7D+1 0.02278 160 7D-1 0.01540 161 7D+2 0.00913 162 7D-2 0.02525 163 7 C 1S 1.10524 164 2S 0.88540 165 2PX 0.22527 166 2PY 0.23555 167 2PZ 0.17573 168 3S 0.75554 169 3PX 0.53164 170 3PY 0.53850 171 3PZ 0.45261 172 4S 0.36123 173 4PX 0.10351 174 4PY 0.14525 175 4PZ 0.33662 176 5S -0.39108 177 5PX -0.14794 178 5PY 0.10310 179 5PZ -0.03261 180 6D 0 0.00169 181 6D+1 0.00093 182 6D-1 0.00205 183 6D+2 0.00578 184 6D-2 0.00572 185 7D 0 0.00533 186 7D+1 0.01622 187 7D-1 0.03091 188 7D+2 0.02724 189 7D-2 0.00753 190 8 C 1S 1.10523 191 2S 0.88522 192 2PX 0.23316 193 2PY 0.23585 194 2PZ 0.17118 195 3S 0.75795 196 3PX 0.53123 197 3PY 0.53255 198 3PZ 0.43368 199 4S 0.48042 200 4PX 0.16710 201 4PY 0.28947 202 4PZ 0.35061 203 5S -0.15970 204 5PX 0.00862 205 5PY 0.03925 206 5PZ 0.02698 207 6D 0 0.00169 208 6D+1 0.00195 209 6D-1 0.00094 210 6D+2 0.00549 211 6D-2 0.00451 212 7D 0 0.00311 213 7D+1 0.02651 214 7D-1 0.00843 215 7D+2 0.02003 216 7D-2 0.01649 217 9 H 1S 0.27370 218 2S 0.48111 219 3S 0.04538 220 4PX 0.00493 221 4PY 0.01530 222 4PZ 0.00498 223 10 C 1S 1.10550 224 2S 0.88506 225 2PX 0.22765 226 2PY 0.24074 227 2PZ 0.13745 228 3S 0.78330 229 3PX 0.52606 230 3PY 0.48616 231 3PZ 0.35040 232 4S 0.35066 233 4PX 0.12702 234 4PY 0.08754 235 4PZ 0.23701 236 5S 0.17420 237 5PX -0.01963 238 5PY 0.01454 239 5PZ 0.02842 240 6D 0 0.00239 241 6D+1 0.00217 242 6D-1 0.00447 243 6D+2 0.01298 244 6D-2 0.01175 245 7D 0 0.00181 246 7D+1 0.02634 247 7D-1 0.02359 248 7D+2 0.05636 249 7D-2 0.06358 250 11 O 1S 1.08665 251 2S 0.90788 252 2PX 0.37229 253 2PY 0.32399 254 2PZ 0.25319 255 3S 1.00868 256 3PX 0.76799 257 3PY 0.68581 258 3PZ 0.56026 259 4S 0.92706 260 4PX 0.55715 261 4PY 0.37818 262 4PZ 0.47887 263 5S 0.02975 264 5PX 0.00877 265 5PY -0.00582 266 5PZ 0.00765 267 6D 0 0.00053 268 6D+1 0.00017 269 6D-1 0.00072 270 6D+2 0.00105 271 6D-2 0.00131 272 7D 0 0.00170 273 7D+1 0.00277 274 7D-1 0.01142 275 7D+2 0.00635 276 7D-2 0.00649 277 12 H 1S 0.27771 278 2S 0.49182 279 3S 0.09404 280 4PX 0.00698 281 4PY 0.01131 282 4PZ 0.00262 283 13 H 1S 0.27825 284 2S 0.49529 285 3S 0.06542 286 4PX 0.00855 287 4PY 0.01052 288 4PZ 0.00532 289 14 H 1S 0.27661 290 2S 0.49811 291 3S 0.05980 292 4PX 0.00432 293 4PY 0.01495 294 4PZ 0.00555 295 15 O 1S 1.08661 296 2S 0.90781 297 2PX 0.28256 298 2PY 0.29690 299 2PZ 0.37624 300 3S 0.98132 301 3PX 0.63200 302 3PY 0.65569 303 3PZ 0.78012 304 4S 0.92618 305 4PX 0.41070 306 4PY 0.44925 307 4PZ 0.61025 308 5S 0.00412 309 5PX -0.03600 310 5PY -0.03071 311 5PZ -0.01766 312 6D 0 0.00043 313 6D+1 0.00030 314 6D-1 0.00024 315 6D+2 0.00149 316 6D-2 0.00036 317 7D 0 0.00372 318 7D+1 0.00750 319 7D-1 0.00443 320 7D+2 0.01327 321 7D-2 0.00677 322 16 H 1S 0.28276 323 2S 0.48456 324 3S 0.05807 325 4PX 0.00339 326 4PY 0.00121 327 4PZ 0.01418 328 17 H 1S 0.28284 329 2S 0.48198 330 3S 0.05646 331 4PX 0.00857 332 4PY 0.00181 333 4PZ 0.00876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075224 0.200206 0.082043 -0.004403 -0.507053 0.202169 2 O 0.200206 8.346549 0.243606 0.044653 -0.054989 0.011849 3 C 0.082043 0.243606 8.191329 -0.033726 -2.957050 0.848175 4 C -0.004403 0.044653 -0.033726 9.852768 -3.145792 1.724983 5 C -0.507053 -0.054989 -2.957050 -3.145792 12.567968 -2.585342 6 C 0.202169 0.011849 0.848175 1.724983 -2.585342 9.242340 7 C -0.114485 -0.051686 -0.692990 -1.957893 1.878360 -1.457102 8 C -0.118463 -0.286538 0.065439 -1.278470 1.155395 -1.442281 9 H 0.002006 -0.001639 -0.033637 -0.012290 -0.016726 0.019002 10 C -0.026481 0.002127 -0.208424 -0.253924 0.502346 -0.509330 11 O -0.000132 0.000531 -0.007955 0.008845 -0.000708 0.028732 12 H 0.000181 0.000046 -0.007009 0.018397 0.026702 0.197388 13 H 0.000292 0.000163 -0.005736 0.018145 -0.005517 0.352876 14 H 0.001529 0.000137 -0.005127 0.017514 0.359306 -0.013832 15 O 0.252855 0.009113 0.234149 0.454086 -0.809431 0.056887 16 H 0.397143 -0.062484 -0.022900 0.011443 0.061427 -0.012026 17 H 0.461377 -0.050274 0.025548 -0.009210 -0.030369 0.006402 7 8 9 10 11 12 1 C -0.114485 -0.118463 0.002006 -0.026481 -0.000132 0.000181 2 O -0.051686 -0.286538 -0.001639 0.002127 0.000531 0.000046 3 C -0.692990 0.065439 -0.033637 -0.208424 -0.007955 -0.007009 4 C -1.957893 -1.278470 -0.012290 -0.253924 0.008845 0.018397 5 C 1.878360 1.155395 -0.016726 0.502346 -0.000708 0.026702 6 C -1.457102 -1.442281 0.019002 -0.509330 0.028732 0.197388 7 C 7.471985 1.262508 0.024948 -0.442889 -0.114733 -0.233414 8 C 1.262508 6.428581 0.380826 0.180745 -0.054964 -0.083222 9 H 0.024948 0.380826 0.468815 -0.007387 0.001475 0.000026 10 C -0.442889 0.180745 -0.007387 5.846264 0.442969 0.422394 11 O -0.114733 -0.054964 0.001475 0.442969 8.135452 -0.059309 12 H -0.233414 -0.083222 0.000026 0.422394 -0.059309 0.596073 13 H -0.026771 0.001871 -0.000251 0.002056 0.000727 0.006177 14 H -0.000782 -0.011596 0.000058 0.004231 0.000001 0.000062 15 O -0.064055 -0.032357 0.000203 -0.007844 -0.000077 -0.000018 16 H 0.013524 0.013513 0.000010 0.001526 0.000003 0.000000 17 H -0.007556 -0.003053 -0.000024 -0.000840 0.000000 0.000000 13 14 15 16 17 1 C 0.000292 0.001529 0.252855 0.397143 0.461377 2 O 0.000163 0.000137 0.009113 -0.062484 -0.050274 3 C -0.005736 -0.005127 0.234149 -0.022900 0.025548 4 C 0.018145 0.017514 0.454086 0.011443 -0.009210 5 C -0.005517 0.359306 -0.809431 0.061427 -0.030369 6 C 0.352876 -0.013832 0.056887 -0.012026 0.006402 7 C -0.026771 -0.000782 -0.064055 0.013524 -0.007556 8 C 0.001871 -0.011596 -0.032357 0.013513 -0.003053 9 H -0.000251 0.000058 0.000203 0.000010 -0.000024 10 C 0.002056 0.004231 -0.007844 0.001526 -0.000840 11 O 0.000727 0.000001 -0.000077 0.000003 0.000000 12 H 0.006177 0.000062 -0.000018 0.000000 0.000000 13 H 0.523294 -0.003624 -0.000338 0.000000 -0.000001 14 H -0.003624 0.511483 0.000007 -0.000016 -0.000009 15 O -0.000338 0.000007 8.372930 -0.066702 -0.045523 16 H 0.000000 -0.000016 -0.066702 0.562279 -0.052573 17 H -0.000001 -0.000009 -0.045523 -0.052573 0.546508 Mulliken charges: 1 1 C 0.095991 2 O -0.351369 3 C 0.284266 4 C 0.544873 5 C -0.438525 6 C -0.670891 7 C 0.513032 8 C -0.177934 9 H 0.174587 10 C 0.052461 11 O -0.380855 12 H 0.115527 13 H 0.136638 14 H 0.140657 15 O -0.353885 16 H 0.155833 17 H 0.159595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.411419 2 O -0.351369 3 C 0.284266 4 C 0.544873 5 C -0.297868 6 C -0.534253 7 C 0.513032 8 C -0.003347 10 C 0.167988 11 O -0.380855 15 O -0.353885 Electronic spatial extent (au): = 1751.4051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1863 Y= 2.1561 Z= 0.3608 Tot= 3.8641 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.7846 YY= -61.4962 ZZ= -63.9018 XY= -10.6688 XZ= 0.9990 YZ= -0.1533 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3904 YY= 1.8980 ZZ= -0.5076 XY= -10.6688 XZ= 0.9990 YZ= -0.1533 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 75.8868 YYY= 9.2470 ZZZ= 0.1314 XYY= 2.9837 XXY= 14.0965 XXZ= 1.7678 XZZ= 5.8963 YZZ= -5.8236 YYZ= 0.1287 XYZ= -0.7089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1720.9939 YYYY= -475.1930 ZZZZ= -74.1521 XXXY= -164.4067 XXXZ= 1.2950 YYYX= 7.9033 YYYZ= 0.1357 ZZZX= 0.9817 ZZZY= -0.4825 XXYY= -384.7213 XXZZ= -280.0678 YYZZ= -103.8222 XXYZ= 1.1852 YYXZ= 0.1804 ZZXY= 0.8738 N-N= 5.759725484583D+02 E-N=-2.400134981065D+03 KE= 5.322494816280D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.689220 29.225977 2 O -19.684582 29.225901 3 O -19.623423 29.226428 4 O -10.675124 16.011920 5 O -10.630317 16.006529 6 O -10.627717 16.005052 7 O -10.621690 16.005958 8 O -10.568420 16.003377 9 O -10.566403 16.005927 10 O -10.564114 16.002890 11 O -10.561771 16.006726 12 O -1.278853 2.294092 13 O -1.180970 2.772266 14 O -1.176368 2.675823 15 O -0.991979 1.548093 16 O -0.890855 1.725744 17 O -0.875067 1.671709 18 O -0.800479 1.736506 19 O -0.746569 1.847411 20 O -0.732729 1.674635 21 O -0.681305 1.768897 22 O -0.629263 1.398661 23 O -0.626495 1.495588 24 O -0.615824 1.605239 25 O -0.581972 1.593230 26 O -0.541936 1.978170 27 O -0.534004 1.307252 28 O -0.524807 1.843238 29 O -0.498226 1.787624 30 O -0.496358 1.347383 31 O -0.490563 2.243414 32 O -0.477389 1.818250 33 O -0.469324 1.563052 34 O -0.462671 2.269200 35 O -0.432697 1.678848 36 O -0.399541 1.550917 37 O -0.336404 2.157341 38 O -0.323311 1.317347 39 O -0.285615 1.728121 40 V -0.032142 1.542606 41 V 0.006518 0.750086 42 V 0.009173 0.732635 43 V 0.015710 0.240125 44 V 0.027039 0.255329 45 V 0.032860 0.235922 46 V 0.034546 0.248453 47 V 0.040758 0.253288 48 V 0.048623 0.443685 49 V 0.053751 0.275245 50 V 0.062951 0.246483 51 V 0.073957 0.243714 52 V 0.081816 0.641808 53 V 0.085987 0.334547 54 V 0.091391 0.598349 55 V 0.105649 0.368792 56 V 0.108215 0.352329 57 V 0.119293 0.290064 58 V 0.125139 0.434473 59 V 0.125665 0.449040 60 V 0.139662 0.618667 61 V 0.140604 0.475648 62 V 0.151315 0.352311 63 V 0.155634 0.759248 64 V 0.158428 0.667540 65 V 0.165110 0.753158 66 V 0.167276 0.435484 67 V 0.174382 0.704646 68 V 0.185027 0.805388 69 V 0.198334 0.564146 70 V 0.205200 0.891198 71 V 0.215884 0.864264 72 V 0.220018 1.451879 73 V 0.221974 0.762097 74 V 0.223399 0.867776 75 V 0.227199 0.886348 76 V 0.228148 0.950347 77 V 0.235857 0.715940 78 V 0.236887 0.873495 79 V 0.248937 0.858910 80 V 0.251228 0.576118 81 V 0.258513 0.733415 82 V 0.272380 1.030883 83 V 0.281675 0.704585 84 V 0.290459 0.759805 85 V 0.298022 0.731175 86 V 0.307027 1.249496 87 V 0.308859 0.803346 88 V 0.317154 0.809868 89 V 0.318991 1.000036 90 V 0.325344 0.795827 91 V 0.333400 1.300921 92 V 0.336441 1.173926 93 V 0.350504 0.964460 94 V 0.357897 1.117087 95 V 0.366001 1.058591 96 V 0.384895 1.805035 97 V 0.395793 1.560301 98 V 0.412698 1.271454 99 V 0.435509 1.327325 100 V 0.443656 1.759601 101 V 0.470297 1.669613 102 V 0.471951 1.305401 103 V 0.490767 1.555989 104 V 0.501608 1.790925 105 V 0.516149 1.236565 106 V 0.521089 1.523156 107 V 0.528609 1.547446 108 V 0.540735 1.608153 109 V 0.546538 1.359914 110 V 0.559105 1.398104 111 V 0.570994 1.367194 112 V 0.587550 1.771495 113 V 0.606606 1.413857 114 V 0.616983 1.535323 115 V 0.621874 1.434717 116 V 0.628801 1.431127 117 V 0.638560 1.633084 118 V 0.654622 1.714298 119 V 0.660121 1.497931 120 V 0.668528 1.995201 121 V 0.681112 1.794847 122 V 0.688111 1.720213 123 V 0.701686 1.839353 124 V 0.707023 1.477374 125 V 0.716791 1.506572 126 V 0.720187 1.475770 127 V 0.730834 1.605504 128 V 0.748995 2.198293 129 V 0.763518 1.760866 130 V 0.778934 2.035226 131 V 0.790357 1.554968 132 V 0.795091 1.846959 133 V 0.814511 1.865377 134 V 0.817738 1.747293 135 V 0.825608 2.129331 136 V 0.830797 1.810068 137 V 0.838241 1.689574 138 V 0.853497 2.001300 139 V 0.871383 1.968118 140 V 0.875425 1.873948 141 V 0.900847 2.104124 142 V 0.914935 1.735523 143 V 0.916247 2.144050 144 V 0.937415 1.884300 145 V 0.959016 1.842713 146 V 0.960883 1.849835 147 V 0.972393 1.701511 148 V 0.991978 1.574464 149 V 1.002988 1.610978 150 V 1.023118 2.179107 151 V 1.041726 1.854736 152 V 1.075520 1.814882 153 V 1.088791 2.025763 154 V 1.091788 1.794105 155 V 1.115908 2.118940 156 V 1.133450 1.991188 157 V 1.144082 2.308057 158 V 1.157270 2.161258 159 V 1.182842 2.161899 160 V 1.191278 2.374120 161 V 1.196197 2.337464 162 V 1.208718 2.215644 163 V 1.231266 2.124545 164 V 1.234187 2.270984 165 V 1.246234 2.130287 166 V 1.251346 2.223930 167 V 1.263059 2.230752 168 V 1.271627 2.041668 169 V 1.297390 2.068088 170 V 1.311178 2.770435 171 V 1.345741 2.597196 172 V 1.354271 2.335603 173 V 1.360124 2.774581 174 V 1.382942 2.322356 175 V 1.387579 2.521619 176 V 1.406383 2.669313 177 V 1.440067 2.634320 178 V 1.463418 2.580559 179 V 1.487089 2.645315 180 V 1.508859 2.513158 181 V 1.517925 2.652524 182 V 1.535161 2.735001 183 V 1.585788 2.678426 184 V 1.607183 2.856726 185 V 1.610135 2.601382 186 V 1.619118 2.835656 187 V 1.650690 3.238415 188 V 1.667594 2.801344 189 V 1.681847 3.040082 190 V 1.740871 3.229063 191 V 1.752540 2.557723 192 V 1.767670 3.138744 193 V 1.780403 2.958828 194 V 1.787438 3.098392 195 V 1.806520 3.239670 196 V 1.841174 2.880752 197 V 1.845654 2.916621 198 V 1.878431 3.121567 199 V 1.894895 3.190554 200 V 1.925819 2.809087 201 V 1.985020 2.999641 202 V 1.998527 3.502700 203 V 2.013555 2.905156 204 V 2.037465 3.515413 205 V 2.074083 3.201981 206 V 2.115503 3.049550 207 V 2.124651 3.236710 208 V 2.183135 3.632186 209 V 2.216109 3.203807 210 V 2.228220 3.861979 211 V 2.246212 4.058226 212 V 2.270653 3.954336 213 V 2.280930 3.900850 214 V 2.380692 4.054860 215 V 2.396506 4.199458 216 V 2.439552 3.740104 217 V 2.460131 3.966216 218 V 2.497269 4.327143 219 V 2.542674 4.088405 220 V 2.547555 3.866702 221 V 2.580085 3.749956 222 V 2.613495 3.972672 223 V 2.637960 4.034284 224 V 2.656999 4.115200 225 V 2.694801 6.007936 226 V 2.696063 4.450227 227 V 2.729159 4.276950 228 V 2.744698 4.314151 229 V 2.762253 4.224109 230 V 2.767742 4.186809 231 V 2.790308 6.165490 232 V 2.881621 4.581840 233 V 2.903211 4.946998 234 V 2.918959 5.761798 235 V 2.960070 6.200633 236 V 2.972108 5.931322 237 V 2.979262 5.445909 238 V 2.986024 6.147163 239 V 3.078809 5.427625 240 V 3.111758 5.411365 241 V 3.143541 5.202400 242 V 3.149066 5.582041 243 V 3.169665 5.822311 244 V 3.183220 5.472416 245 V 3.208990 5.498511 246 V 3.251233 5.541131 247 V 3.260187 5.567535 248 V 3.282047 5.551609 249 V 3.314333 5.072273 250 V 3.323416 5.157450 251 V 3.332928 5.201251 252 V 3.341876 5.269821 253 V 3.352647 5.337240 254 V 3.359606 5.463643 255 V 3.381625 5.251321 256 V 3.390427 5.625470 257 V 3.419910 5.806869 258 V 3.434020 5.753975 259 V 3.438635 6.023539 260 V 3.463030 6.367464 261 V 3.476681 5.250139 262 V 3.499439 6.375737 263 V 3.522161 6.431039 264 V 3.571189 5.343005 265 V 3.579042 6.170850 266 V 3.595118 5.424916 267 V 3.597960 5.900395 268 V 3.608907 6.469199 269 V 3.619381 6.067288 270 V 3.627970 6.117133 271 V 3.660398 5.529209 272 V 3.677489 5.414863 273 V 3.692616 5.744195 274 V 3.700974 6.339233 275 V 3.741443 6.535209 276 V 3.765415 5.609440 277 V 3.804423 6.524517 278 V 3.810803 6.251166 279 V 3.861598 6.173784 280 V 3.893873 6.377033 281 V 3.940187 6.244238 282 V 3.952102 6.504384 283 V 3.986293 6.519339 284 V 4.013165 6.325414 285 V 4.041541 6.382381 286 V 4.072306 6.794206 287 V 4.085856 6.171006 288 V 4.124377 6.894788 289 V 4.170645 6.467432 290 V 4.183593 6.450948 291 V 4.201965 6.405143 292 V 4.424313 7.111501 293 V 4.491105 7.174882 294 V 4.656697 7.399235 295 V 4.771893 7.850936 296 V 4.883078 8.358678 297 V 5.135159 11.858852 298 V 5.153734 11.860686 299 V 5.176211 11.800545 300 V 5.282899 8.610378 301 V 5.367225 11.801668 302 V 5.528375 11.944599 303 V 5.664544 12.042441 304 V 5.797483 12.061808 305 V 6.042406 12.272253 306 V 6.148594 12.407061 307 V 6.807897 10.204205 308 V 6.876878 10.284670 309 V 6.948825 10.420434 310 V 6.961920 10.436933 311 V 6.997276 10.463180 312 V 7.011817 10.442968 313 V 7.050829 10.525186 314 V 7.086067 10.565859 315 V 7.099699 10.602986 316 V 7.206760 10.661489 317 V 7.240266 10.667731 318 V 7.294683 10.805031 319 V 7.321005 10.817540 320 V 7.416282 10.972774 321 V 7.493551 11.073357 322 V 23.779919 60.325619 323 V 24.024987 60.404057 324 V 24.069157 60.427889 325 V 24.140627 60.455415 326 V 24.169017 60.480367 327 V 24.215093 60.518877 328 V 24.253557 60.567034 329 V 24.305493 60.549536 330 V 50.108461 123.709278 331 V 50.119696 123.709732 332 V 50.157018 123.698041 Total kinetic energy from orbitals= 5.322494816280D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/124516/Gau-6710.EIn" output file "/scratch/webmo-13362/124516/Gau-6710.EOu" message file "/scratch/webmo-13362/124516/Gau-6710.EMs" fchk file "/scratch/webmo-13362/124516/Gau-6710.EFC" mat. el file "/scratch/webmo-13362/124516/Gau-6710.EUF" Writing Wrt12E file "/scratch/webmo-13362/124516/Gau-6710.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 55611 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 1996-2016 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: Piperonaldehyde Interatomic linear dependence detected; s-type subshell on C 8 discarded NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.67507 2 C 1 s Val( 2s) 1.00647 -0.23475 3 C 1 s Ryd( 3s) 0.00168 3.51592 4 C 1 s Ryd( 4s) 0.00035 14.41791 5 C 1 s Ryd( 5s) 0.00001 1.96543 6 C 1 px Val( 2p) 0.86636 -0.10972 7 C 1 px Ryd( 3p) 0.00218 1.13184 8 C 1 px Ryd( 4p) 0.00025 2.34303 9 C 1 px Ryd( 5p) 0.00012 2.86739 10 C 1 py Val( 2p) 0.63088 -0.06110 11 C 1 py Ryd( 3p) 0.00613 1.13340 12 C 1 py Ryd( 4p) 0.00029 0.83198 13 C 1 py Ryd( 5p) 0.00015 2.40847 14 C 1 pz Val( 2p) 1.15522 -0.15352 15 C 1 pz Ryd( 3p) 0.00120 1.11990 16 C 1 pz Ryd( 5p) 0.00014 0.33292 17 C 1 pz Ryd( 4p) 0.00018 2.60326 18 C 1 dxy Ryd( 3d) 0.00155 2.18863 19 C 1 dxy Ryd( 4d) 0.00016 3.12771 20 C 1 dxz Ryd( 3d) 0.00186 2.00361 21 C 1 dxz Ryd( 4d) 0.00005 2.99199 22 C 1 dyz Ryd( 3d) 0.00124 1.94684 23 C 1 dyz Ryd( 4d) 0.00005 2.69138 24 C 1 dx2y2 Ryd( 3d) 0.00148 2.13825 25 C 1 dx2y2 Ryd( 4d) 0.00018 3.10307 26 C 1 dz2 Ryd( 3d) 0.00208 2.19213 27 C 1 dz2 Ryd( 4d) 0.00006 3.25844 28 O 2 s Cor( 1s) 2.00000 -19.68447 29 O 2 s Val( 2s) 1.61100 -0.82409 30 O 2 s Ryd( 3s) 0.00129 1.70484 31 O 2 s Ryd( 4s) 0.00008 2.24939 32 O 2 s Ryd( 5s) 0.00000 48.88594 33 O 2 px Val( 2p) 1.35403 -0.33581 34 O 2 px Ryd( 3p) 0.00199 1.24222 35 O 2 px Ryd( 4p) 0.00048 1.11604 36 O 2 px Ryd( 5p) 0.00001 5.07015 37 O 2 py Val( 2p) 1.70730 -0.41314 38 O 2 py Ryd( 3p) 0.00257 0.75371 39 O 2 py Ryd( 4p) 0.00054 0.93700 40 O 2 py Ryd( 5p) 0.00004 5.36243 41 O 2 pz Val( 2p) 1.85859 -0.41557 42 O 2 pz Ryd( 3p) 0.00302 0.64982 43 O 2 pz Ryd( 4p) 0.00028 0.88021 44 O 2 pz Ryd( 5p) 0.00002 5.07937 45 O 2 dxy Ryd( 3d) 0.00483 2.40456 46 O 2 dxy Ryd( 4d) 0.00006 7.15165 47 O 2 dxz Ryd( 3d) 0.00028 1.88352 48 O 2 dxz Ryd( 4d) 0.00003 6.96788 49 O 2 dyz Ryd( 3d) 0.00383 1.82981 50 O 2 dyz Ryd( 4d) 0.00002 6.91834 51 O 2 dx2y2 Ryd( 3d) 0.00248 2.13687 52 O 2 dx2y2 Ryd( 4d) 0.00006 7.12027 53 O 2 dz2 Ryd( 3d) 0.00267 1.97509 54 O 2 dz2 Ryd( 4d) 0.00001 6.97815 55 C 3 s Cor( 1s) 1.99999 -10.62165 56 C 3 s Val( 2s) 0.82427 -0.08080 57 C 3 s Ryd( 3s) 0.00138 3.10075 58 C 3 s Ryd( 4s) 0.00022 7.57204 59 C 3 s Ryd( 5s) 0.00003 6.09751 60 C 3 px Val( 2p) 0.95841 -0.04033 61 C 3 px Ryd( 3p) 0.00290 1.26237 62 C 3 px Ryd( 4p) 0.00044 1.78978 63 C 3 px Ryd( 5p) 0.00039 3.47299 64 C 3 py Val( 2p) 0.91117 -0.04494 65 C 3 py Ryd( 3p) 0.00686 1.32526 66 C 3 py Ryd( 4p) 0.00074 1.82226 67 C 3 py Ryd( 5p) 0.00013 3.02915 68 C 3 pz Val( 2p) 1.01312 -0.14703 69 C 3 pz Ryd( 3p) 0.00082 0.71769 70 C 3 pz Ryd( 4p) 0.00033 0.53176 71 C 3 pz Ryd( 5p) 0.00003 2.50692 72 C 3 dxy Ryd( 4d) 0.00082 2.56327 73 C 3 dxy Ryd( 3d) 0.00098 3.82302 74 C 3 dxz Ryd( 3d) 0.00168 1.52832 75 C 3 dxz Ryd( 4d) 0.00009 3.21421 76 C 3 dyz Ryd( 3d) 0.00123 1.51093 77 C 3 dyz Ryd( 4d) 0.00012 3.09088 78 C 3 dx2y2 Ryd( 3d) 0.00103 3.04359 79 C 3 dx2y2 Ryd( 4d) 0.00059 3.86460 80 C 3 dz2 Ryd( 3d) 0.00143 2.54311 81 C 3 dz2 Ryd( 4d) 0.00015 3.62308 82 C 4 s Cor( 1s) 1.99999 -10.62763 83 C 4 s Val( 2s) 0.82933 -0.08895 84 C 4 s Ryd( 3s) 0.00119 3.77801 85 C 4 s Ryd( 4s) 0.00029 6.00477 86 C 4 s Ryd( 5s) 0.00003 4.80953 87 C 4 px Val( 2p) 0.76468 -0.01620 88 C 4 px Ryd( 3p) 0.00655 1.23965 89 C 4 px Ryd( 4p) 0.00064 1.29031 90 C 4 px Ryd( 5p) 0.00018 3.44162 91 C 4 py Val( 2p) 1.10229 -0.07109 92 C 4 py Ryd( 3p) 0.00426 1.47455 93 C 4 py Ryd( 4p) 0.00055 2.07724 94 C 4 py Ryd( 5p) 0.00020 2.91118 95 C 4 pz Val( 2p) 0.98061 -0.14803 96 C 4 pz Ryd( 3p) 0.00073 0.77071 97 C 4 pz Ryd( 4p) 0.00029 0.53360 98 C 4 pz Ryd( 5p) 0.00003 2.44758 99 C 4 dxy Ryd( 3d) 0.00103 2.91669 100 C 4 dxy Ryd( 4d) 0.00058 3.84048 101 C 4 dxz Ryd( 3d) 0.00224 1.57515 102 C 4 dxz Ryd( 4d) 0.00012 3.11616 103 C 4 dyz Ryd( 3d) 0.00069 1.48894 104 C 4 dyz Ryd( 4d) 0.00009 3.13784 105 C 4 dx2y2 Ryd( 4d) 0.00093 2.57421 106 C 4 dx2y2 Ryd( 3d) 0.00101 3.81586 107 C 4 dz2 Ryd( 3d) 0.00142 2.48927 108 C 4 dz2 Ryd( 4d) 0.00016 3.60479 109 C 5 s Cor( 1s) 1.99999 -10.56643 110 C 5 s Val( 2s) 0.94368 -0.11307 111 C 5 s Ryd( 3s) 0.00119 1.89695 112 C 5 s Ryd( 4s) 0.00007 7.53281 113 C 5 s Ryd( 5s) 0.00001 18.97162 114 C 5 px Val( 2p) 1.08273 -0.05792 115 C 5 px Ryd( 3p) 0.00409 1.02298 116 C 5 px Ryd( 4p) 0.00014 2.04824 117 C 5 px Ryd( 5p) 0.00011 3.52338 118 C 5 py Val( 2p) 1.16900 -0.08378 119 C 5 py Ryd( 3p) 0.00492 1.42159 120 C 5 py Ryd( 4p) 0.00019 1.01330 121 C 5 py Ryd( 5p) 0.00009 3.61623 122 C 5 pz Val( 2p) 1.04949 -0.13955 123 C 5 pz Ryd( 3p) 0.00136 0.61119 124 C 5 pz Ryd( 4p) 0.00030 0.30925 125 C 5 pz Ryd( 5p) 0.00002 2.79921 126 C 5 dxy Ryd( 3d) 0.00110 2.44947 127 C 5 dxy Ryd( 4d) 0.00044 3.90271 128 C 5 dxz Ryd( 3d) 0.00020 1.21064 129 C 5 dxz Ryd( 4d) 0.00015 3.26123 130 C 5 dyz Ryd( 3d) 0.00102 1.24083 131 C 5 dyz Ryd( 4d) 0.00003 3.22690 132 C 5 dx2y2 Ryd( 3d) 0.00073 2.30839 133 C 5 dx2y2 Ryd( 4d) 0.00039 3.83214 134 C 5 dz2 Ryd( 3d) 0.00165 1.93005 135 C 5 dz2 Ryd( 4d) 0.00002 3.53045 136 C 6 s Cor( 1s) 1.99999 -10.56827 137 C 6 s Val( 2s) 0.93799 -0.11104 138 C 6 s Ryd( 3s) 0.00070 3.35788 139 C 6 s Ryd( 4s) 0.00004 11.80624 140 C 6 s Ryd( 5s) 0.00002 5.51260 141 C 6 px Val( 2p) 1.09746 -0.05575 142 C 6 px Ryd( 3p) 0.00475 1.06915 143 C 6 px Ryd( 4p) 0.00030 0.58293 144 C 6 px Ryd( 5p) 0.00010 3.59742 145 C 6 py Val( 2p) 1.12991 -0.06098 146 C 6 py Ryd( 3p) 0.00419 1.18846 147 C 6 py Ryd( 4p) 0.00035 0.59881 148 C 6 py Ryd( 5p) 0.00009 3.54923 149 C 6 pz Val( 2p) 0.98726 -0.13312 150 C 6 pz Ryd( 3p) 0.00116 0.58815 151 C 6 pz Ryd( 4p) 0.00035 0.34954 152 C 6 pz Ryd( 5p) 0.00003 2.68655 153 C 6 dxy Ryd( 3d) 0.00070 2.36740 154 C 6 dxy Ryd( 4d) 0.00058 3.88462 155 C 6 dxz Ryd( 3d) 0.00065 1.26961 156 C 6 dxz Ryd( 4d) 0.00006 3.21011 157 C 6 dyz Ryd( 3d) 0.00042 1.27204 158 C 6 dyz Ryd( 4d) 0.00006 3.21193 159 C 6 dx2y2 Ryd( 3d) 0.00095 2.26606 160 C 6 dx2y2 Ryd( 4d) 0.00029 3.82350 161 C 6 dz2 Ryd( 3d) 0.00150 1.90989 162 C 6 dz2 Ryd( 4d) 0.00002 3.54240 163 C 7 s Cor( 1s) 1.99999 -10.56181 164 C 7 s Val( 2s) 0.91213 -0.09432 165 C 7 s Ryd( 3s) 0.00093 1.37554 166 C 7 s Ryd( 4s) 0.00021 6.25032 167 C 7 s Ryd( 5s) 0.00001 15.82778 168 C 7 px Val( 2p) 1.09076 -0.06559 169 C 7 px Ryd( 3p) 0.00568 1.23433 170 C 7 px Ryd( 4p) 0.00041 1.71055 171 C 7 px Ryd( 5p) 0.00014 3.78404 172 C 7 py Val( 2p) 1.09865 -0.05211 173 C 7 py Ryd( 3p) 0.00422 1.33269 174 C 7 py Ryd( 4p) 0.00032 1.07213 175 C 7 py Ryd( 5p) 0.00012 3.59014 176 C 7 pz Val( 2p) 1.06852 -0.13161 177 C 7 pz Ryd( 3p) 0.00094 0.62198 178 C 7 pz Ryd( 4p) 0.00009 0.33718 179 C 7 pz Ryd( 5p) 0.00007 2.83610 180 C 7 dxy Ryd( 3d) 0.00075 2.87794 181 C 7 dxy Ryd( 4d) 0.00061 3.58021 182 C 7 dxz Ryd( 3d) 0.00036 1.18021 183 C 7 dxz Ryd( 4d) 0.00009 3.48830 184 C 7 dyz Ryd( 3d) 0.00038 1.20918 185 C 7 dyz Ryd( 4d) 0.00022 3.46777 186 C 7 dx2y2 Ryd( 3d) 0.00086 2.88096 187 C 7 dx2y2 Ryd( 4d) 0.00065 3.64633 188 C 7 dz2 Ryd( 3d) 0.00125 2.28946 189 C 7 dz2 Ryd( 4d) 0.00005 3.71386 190 C 8 s Cor( 1s) 1.99999 -10.56400 191 C 8 s Val( 2s) 0.93136 -0.10774 192 C 8 s Ryd( 3s) 0.00057 3.13903 193 C 8 s Ryd( 4s) 0.00001 17.65590 194 C 8 px Val( 2p) 1.06483 -0.04533 195 C 8 px Ryd( 3p) 0.00505 1.15496 196 C 8 px Ryd( 4p) 0.00025 2.91500 197 C 8 px Ryd( 5p) 0.00019 3.34350 198 C 8 py Val( 2p) 1.19177 -0.08083 199 C 8 py Ryd( 3p) 0.00564 1.39906 200 C 8 py Ryd( 4p) 0.00018 1.20588 201 C 8 py Ryd( 5p) 0.00009 3.37724 202 C 8 pz Val( 2p) 0.99739 -0.12938 203 C 8 pz Ryd( 3p) 0.00111 0.60250 204 C 8 pz Ryd( 4p) 0.00015 0.57627 205 C 8 pz Ryd( 5p) 0.00004 2.56627 206 C 8 dxy Ryd( 3d) 0.00078 2.33284 207 C 8 dxy Ryd( 4d) 0.00034 3.84788 208 C 8 dxz Ryd( 3d) 0.00057 1.19870 209 C 8 dxz Ryd( 4d) 0.00013 3.31704 210 C 8 dyz Ryd( 3d) 0.00077 1.20077 211 C 8 dyz Ryd( 4d) 0.00005 3.27193 212 C 8 dx2y2 Ryd( 3d) 0.00106 2.55395 213 C 8 dx2y2 Ryd( 4d) 0.00041 3.95619 214 C 8 dz2 Ryd( 3d) 0.00219 1.85175 215 C 8 dz2 Ryd( 4d) 0.00003 3.53317 216 H 9 s Val( 1s) 0.74536 0.08367 217 H 9 s Ryd( 2s) 0.00149 1.22935 218 H 9 s Ryd( 3s) 0.00022 2.44426 219 H 9 px Ryd( 2p) 0.00017 2.40527 220 H 9 py Ryd( 2p) 0.00063 2.56500 221 H 9 pz Ryd( 2p) 0.00008 1.87930 222 C 10 s Cor( 1s) 1.99999 -10.63026 223 C 10 s Val( 2s) 0.91125 -0.13735 224 C 10 s Ryd( 3s) 0.00824 0.97214 225 C 10 s Ryd( 4s) 0.00006 15.97240 226 C 10 s Ryd( 5s) 0.00002 3.75006 227 C 10 px Val( 2p) 0.98384 -0.03196 228 C 10 px Ryd( 3p) 0.00509 1.22541 229 C 10 px Ryd( 5p) 0.00013 1.59425 230 C 10 px Ryd( 4p) 0.00017 2.66892 231 C 10 py Val( 2p) 0.90915 -0.00738 232 C 10 py Ryd( 3p) 0.01105 1.31189 233 C 10 py Ryd( 4p) 0.00017 1.51739 234 C 10 py Ryd( 5p) 0.00011 2.60210 235 C 10 pz Val( 2p) 0.72290 -0.11334 236 C 10 pz Ryd( 3p) 0.00068 0.88559 237 C 10 pz Ryd( 4p) 0.00014 0.54796 238 C 10 pz Ryd( 5p) 0.00002 2.15416 239 C 10 dxy Ryd( 3d) 0.00147 2.60672 240 C 10 dxy Ryd( 4d) 0.00050 3.24999 241 C 10 dxz Ryd( 3d) 0.00073 2.15990 242 C 10 dxz Ryd( 4d) 0.00006 2.29263 243 C 10 dyz Ryd( 3d) 0.00141 2.22548 244 C 10 dyz Ryd( 4d) 0.00012 2.20050 245 C 10 dx2y2 Ryd( 3d) 0.00233 2.59985 246 C 10 dx2y2 Ryd( 4d) 0.00020 3.20590 247 C 10 dz2 Ryd( 3d) 0.00049 2.43776 248 C 10 dz2 Ryd( 4d) 0.00010 2.74586 249 O 11 s Cor( 1s) 2.00000 -19.62286 250 O 11 s Val( 2s) 1.69778 -0.76645 251 O 11 s Ryd( 3s) 0.00054 2.94795 252 O 11 s Ryd( 4s) 0.00005 1.39154 253 O 11 s Ryd( 5s) 0.00000 47.64986 254 O 11 px Val( 2p) 1.82933 -0.34417 255 O 11 px Ryd( 3p) 0.00364 0.89587 256 O 11 px Ryd( 4p) 0.00012 1.28308 257 O 11 px Ryd( 5p) 0.00000 5.27815 258 O 11 py Val( 2p) 1.63904 -0.33695 259 O 11 py Ryd( 3p) 0.00094 0.77189 260 O 11 py Ryd( 4p) 0.00020 1.43012 261 O 11 py Ryd( 5p) 0.00003 5.63903 262 O 11 pz Val( 2p) 1.35593 -0.28088 263 O 11 pz Ryd( 3p) 0.00099 0.55902 264 O 11 pz Ryd( 4p) 0.00003 1.16532 265 O 11 pz Ryd( 5p) 0.00002 4.85395 266 O 11 dxy Ryd( 3d) 0.00556 2.14903 267 O 11 dxy Ryd( 4d) 0.00003 7.06235 268 O 11 dxz Ryd( 3d) 0.00101 1.72426 269 O 11 dxz Ryd( 4d) 0.00000 6.78083 270 O 11 dyz Ryd( 3d) 0.00422 1.85552 271 O 11 dyz Ryd( 4d) 0.00001 6.92803 272 O 11 dx2y2 Ryd( 3d) 0.00561 2.10621 273 O 11 dx2y2 Ryd( 4d) 0.00004 7.12585 274 O 11 dz2 Ryd( 3d) 0.00201 1.92293 275 O 11 dz2 Ryd( 4d) 0.00000 6.91490 276 H 12 s Val( 1s) 0.88349 -0.00568 277 H 12 s Ryd( 2s) 0.00183 0.60317 278 H 12 s Ryd( 3s) 0.00007 2.35183 279 H 12 px Ryd( 2p) 0.00046 2.32740 280 H 12 py Ryd( 2p) 0.00058 2.52034 281 H 12 pz Ryd( 2p) 0.00003 1.79049 282 H 13 s Val( 1s) 0.77886 0.06131 283 H 13 s Ryd( 2s) 0.00076 1.00529 284 H 13 s Ryd( 3s) 0.00020 2.31862 285 H 13 px Ryd( 2p) 0.00031 2.42330 286 H 13 py Ryd( 2p) 0.00043 2.47323 287 H 13 pz Ryd( 2p) 0.00009 1.83859 288 H 14 s Val( 1s) 0.76398 0.06098 289 H 14 s Ryd( 2s) 0.00105 0.76947 290 H 14 s Ryd( 3s) 0.00016 2.40013 291 H 14 px Ryd( 2p) 0.00014 2.37113 292 H 14 py Ryd( 2p) 0.00063 2.55238 293 H 14 pz Ryd( 2p) 0.00010 1.85754 294 O 15 s Cor( 1s) 2.00000 -19.68911 295 O 15 s Val( 2s) 1.61115 -0.82816 296 O 15 s Ryd( 3s) 0.00110 1.78768 297 O 15 s Ryd( 4s) 0.00009 2.26101 298 O 15 s Ryd( 5s) 0.00000 48.91558 299 O 15 px Val( 2p) 1.49992 -0.37466 300 O 15 px Ryd( 3p) 0.00205 0.93570 301 O 15 px Ryd( 4p) 0.00058 0.96239 302 O 15 px Ryd( 5p) 0.00002 5.43170 303 O 15 py Val( 2p) 1.56677 -0.38445 304 O 15 py Ryd( 3p) 0.00173 1.06438 305 O 15 py Ryd( 4p) 0.00049 1.06434 306 O 15 py Ryd( 5p) 0.00003 5.21516 307 O 15 pz Val( 2p) 1.84881 -0.41844 308 O 15 pz Ryd( 3p) 0.00267 0.64210 309 O 15 pz Ryd( 4p) 0.00027 0.85968 310 O 15 pz Ryd( 5p) 0.00003 5.09299 311 O 15 dxy Ryd( 3d) 0.00250 2.15038 312 O 15 dxy Ryd( 4d) 0.00007 7.12106 313 O 15 dxz Ryd( 3d) 0.00206 1.84571 314 O 15 dxz Ryd( 4d) 0.00003 6.93637 315 O 15 dyz Ryd( 3d) 0.00211 1.84245 316 O 15 dyz Ryd( 4d) 0.00003 6.93887 317 O 15 dx2y2 Ryd( 3d) 0.00500 2.36909 318 O 15 dx2y2 Ryd( 4d) 0.00005 7.15072 319 O 15 dz2 Ryd( 3d) 0.00269 1.97255 320 O 15 dz2 Ryd( 4d) 0.00001 6.97310 321 H 16 s Val( 1s) 0.84215 -0.00130 322 H 16 s Ryd( 2s) 0.00112 0.66992 323 H 16 s Ryd( 3s) 0.00007 2.33850 324 H 16 px Ryd( 2p) 0.00011 2.10322 325 H 16 py Ryd( 2p) 0.00006 1.99176 326 H 16 pz Ryd( 2p) 0.00103 2.47683 327 H 17 s Val( 1s) 0.82323 0.00609 328 H 17 s Ryd( 2s) 0.00057 0.60652 329 H 17 s Ryd( 3s) 0.00005 2.39372 330 H 17 px Ryd( 2p) 0.00047 2.39028 331 H 17 py Ryd( 2p) 0.00008 2.05932 332 H 17 pz Ryd( 2p) 0.00042 2.22575 Population inversion found on atom C 1 Population inversion found on atom O 2 Population inversion found on atom C 3 Population inversion found on atom C 4 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 Population inversion found on atom C 10 Population inversion found on atom O 11 Population inversion found on atom O 15 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.31969 1.99999 3.65893 0.02139 5.68031 O 2 -0.55552 2.00000 6.53093 0.02459 8.55552 C 3 0.27067 1.99999 3.70697 0.02236 5.72933 C 4 0.29988 1.99999 3.67692 0.02321 5.70012 C 5 -0.26311 1.99999 4.24490 0.01822 6.26311 C 6 -0.16994 1.99999 4.15262 0.01732 6.16994 C 7 -0.18842 1.99999 4.17006 0.01837 6.18842 C 8 -0.20496 1.99999 4.18535 0.01962 6.20496 H 9 0.25205 0.00000 0.74536 0.00259 0.74795 C 10 0.43958 1.99999 3.52715 0.03328 5.56042 O 11 -0.54711 2.00000 6.52207 0.02504 8.54711 H 12 0.11354 0.00000 0.88349 0.00297 0.88646 H 13 0.21934 0.00000 0.77886 0.00180 0.78066 H 14 0.23394 0.00000 0.76398 0.00208 0.76606 O 15 -0.55027 2.00000 6.52666 0.02361 8.55027 H 16 0.15546 0.00000 0.84215 0.00238 0.84454 H 17 0.17518 0.00000 0.82323 0.00159 0.82482 ==================================================================== * Total * 0.00000 21.99993 55.73964 0.26043 78.00000 Natural Population --------------------------------------------------------- Core 21.99993 ( 99.9997% of 22) Valence 55.73964 ( 99.5351% of 56) Natural Minimal Basis 77.73957 ( 99.6661% of 78) Natural Rydberg Basis 0.26043 ( 0.3339% of 78) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.01)2p( 2.65)3p( 0.01)3d( 0.01) O 2 [core]2s( 1.61)2p( 4.92)3p( 0.01)3d( 0.01) C 3 [core]2s( 0.82)2p( 2.88)3p( 0.01)3d( 0.01) C 4 [core]2s( 0.83)2p( 2.85)3p( 0.01)3d( 0.01) C 5 [core]2s( 0.94)2p( 3.30)3p( 0.01) C 6 [core]2s( 0.94)2p( 3.21)3p( 0.01) C 7 [core]2s( 0.91)2p( 3.26)3p( 0.01) C 8 [core]2s( 0.93)2p( 3.25)3p( 0.01)3d( 0.01) H 9 1s( 0.75) C 10 [core]2s( 0.91)2p( 2.62)3s( 0.01)3p( 0.02)3d( 0.01) O 11 [core]2s( 1.70)2p( 4.82)3p( 0.01)3d( 0.02) H 12 1s( 0.88) H 13 1s( 0.78) H 14 1s( 0.76) O 15 [core]2s( 1.61)2p( 4.92)3p( 0.01)3d( 0.01) H 16 1s( 0.84) H 17 1s( 0.82) 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 71.92062 6.07938 11 18 0 10 7 8 2 2 1.89 72.44705 5.55295 11 19 0 9 7 7 3 2 1.88 74.50948 3.49052 11 21 0 7 3 4 4 2 1.87 74.43083 3.56917 11 20 0 8 3 4 5 2 1.85 74.32201 3.67799 11 19 0 9 3 4 6 2 1.70 75.00759 2.99241 11 20 0 8 2 4 7 2 1.69 75.63142 2.36858 11 21 0 7 1 4 8 2 1.68 76.26486 1.73514 11 22 0 6 0 4 9 2 1.65 76.26486 1.73514 11 22 0 6 0 4 10 2 1.61 76.26486 1.73514 11 22 0 6 0 4 11 2 1.55 76.26486 1.73514 11 22 0 6 0 4 12 2 1.44 76.26486 1.73514 11 22 0 6 0 4 13 2 1.40 76.26486 1.73514 11 22 0 6 0 4 14 2 1.68 76.26486 1.73514 11 22 0 6 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 21.99993 (100.000% of 22) Valence Lewis 54.26493 ( 96.902% of 56) ================== ============================= Total Lewis 76.26486 ( 97.775% of 78) ----------------------------------------------------- Valence non-Lewis 1.59473 ( 2.045% of 78) Rydberg non-Lewis 0.14041 ( 0.180% of 78) ================== ============================= Total non-Lewis 1.73514 ( 2.225% of 78) ------------------------------------------------------- (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. (2.00000) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 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 9. (1.99999) CR ( 1) C 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) O 11 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 11. (2.00000) CR ( 1) O 15 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 12. (1.96463) LP ( 1) O 2 s( 42.20%)p 1.37( 57.67%)d 0.00( 0.13%) 0.0000 0.6495 0.0131 -0.0012 0.0001 0.0075 0.0019 0.0025 0.0003 -0.7545 -0.0079 0.0060 -0.0029 -0.0852 0.0005 -0.0005 -0.0002 -0.0015 0.0004 0.0010 0.0000 -0.0081 0.0003 0.0323 -0.0017 0.0133 -0.0003 13. (1.87145) LP ( 2) O 2 s( 0.11%)p99.99( 99.70%)d 1.81( 0.20%) 0.0000 0.0328 0.0022 0.0007 0.0000 0.0731 -0.0007 -0.0004 0.0002 0.1403 0.0039 -0.0032 -0.0001 -0.9858 -0.0083 0.0037 0.0029 0.0033 0.0000 0.0031 0.0001 -0.0422 0.0020 -0.0065 0.0004 -0.0107 0.0005 14. (1.98544) LP ( 1) O 11 s( 57.66%)p 0.73( 42.25%)d 0.00( 0.09%) 0.0000 0.7593 0.0080 -0.0004 0.0000 -0.2933 -0.0017 0.0045 -0.0006 -0.5800 0.0037 0.0007 -0.0033 -0.0011 0.0001 -0.0001 0.0000 -0.0205 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0146 0.0001 0.0172 0.0000 15. (1.88755) LP ( 2) O 11 s( 0.02%)p99.99( 99.72%)d11.93( 0.26%) 0.0000 0.0140 0.0015 0.0045 -0.0001 0.8982 0.0150 0.0012 -0.0001 -0.4360 -0.0059 -0.0004 -0.0005 -0.0128 -0.0002 -0.0001 0.0000 0.0296 -0.0011 -0.0002 0.0000 -0.0006 0.0000 0.0415 -0.0021 -0.0009 0.0001 16. (1.96565) LP ( 1) O 15 s( 41.77%)p 1.39( 58.10%)d 0.00( 0.13%) 0.0000 0.6461 0.0129 -0.0011 0.0000 0.5012 0.0056 -0.0063 0.0026 0.5709 0.0054 -0.0042 0.0031 -0.0614 0.0008 -0.0005 -0.0001 -0.0321 0.0016 0.0050 -0.0002 0.0044 -0.0002 0.0062 -0.0007 0.0138 -0.0003 17. (1.85984) LP ( 2) O 15 s( 0.14%)p99.99( 99.65%)d 1.42( 0.20%) 0.0000 0.0377 0.0022 0.0009 0.0000 -0.0210 -0.0029 0.0022 0.0002 -0.1306 -0.0021 0.0021 0.0000 -0.9894 -0.0058 0.0035 0.0035 0.0047 -0.0003 0.0313 -0.0012 0.0304 -0.0016 -0.0039 0.0001 -0.0090 0.0004 18. (1.98845) BD ( 1) C 1- O 2 ( 31.70%) 0.5630* C 1 s( 22.02%)p 3.53( 77.75%)d 0.01( 0.23%) 0.0000 0.4687 0.0227 0.0040 -0.0003 -0.7232 -0.0051 -0.0115 -0.0020 -0.4819 -0.0507 -0.0036 0.0061 -0.1397 -0.0087 0.0007 -0.0008 0.0258 -0.0112 0.0117 -0.0007 0.0061 -0.0016 0.0249 0.0041 -0.0259 -0.0006 ( 68.30%) 0.8264* O 2 s( 25.84%)p 2.86( 73.85%)d 0.01( 0.31%) 0.0000 0.5081 -0.0177 -0.0003 0.0000 0.7326 -0.0272 -0.0075 0.0018 0.4280 0.0175 0.0081 -0.0016 0.1322 -0.0010 0.0019 -0.0009 0.0433 0.0027 0.0103 0.0003 0.0132 -0.0004 -0.0094 0.0020 -0.0283 0.0013 19. (1.98776) BD ( 1) C 1- O 15 ( 31.47%) 0.5609* C 1 s( 21.58%)p 3.62( 78.18%)d 0.01( 0.24%) 0.0000 0.4640 0.0230 0.0030 -0.0006 -0.2376 0.0310 -0.0060 -0.0029 0.8402 0.0433 0.0086 -0.0071 -0.1278 -0.0080 0.0009 -0.0006 -0.0300 -0.0032 0.0053 0.0014 -0.0109 0.0015 -0.0216 0.0120 -0.0267 -0.0011 ( 68.53%) 0.8279* O 15 s( 25.67%)p 2.88( 74.02%)d 0.01( 0.31%) 0.0000 0.5063 -0.0170 -0.0002 0.0001 0.2800 -0.0298 0.0016 0.0012 -0.8040 0.0017 -0.0118 0.0002 0.1195 -0.0012 0.0018 -0.0007 0.0033 -0.0024 -0.0008 0.0004 -0.0151 0.0002 -0.0452 -0.0021 -0.0291 0.0015 20. (1.99263) BD ( 1) C 1- H 16 ( 58.72%) 0.7663* C 1 s( 28.29%)p 2.53( 71.61%)d 0.00( 0.10%) 0.0000 0.5316 -0.0156 -0.0010 0.0006 0.2547 0.0052 -0.0036 0.0014 -0.0988 -0.0018 0.0013 0.0000 0.8008 -0.0137 -0.0036 -0.0024 -0.0026 -0.0015 0.0109 -0.0017 -0.0038 0.0009 0.0031 0.0020 0.0284 -0.0007 ( 41.28%) 0.6425* H 16 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0047 0.0002 -0.0098 0.0040 -0.0301 21. (1.99073) BD ( 1) C 1- H 17 ( 59.30%) 0.7701* C 1 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0000 0.5307 -0.0074 -0.0039 0.0000 0.5928 -0.0119 -0.0050 0.0047 -0.2107 0.0042 0.0018 -0.0002 -0.5668 0.0107 0.0038 0.0014 -0.0083 -0.0012 -0.0241 0.0022 0.0078 -0.0011 0.0106 0.0018 0.0077 -0.0008 ( 40.70%) 0.6379* H 17 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0024 0.0002 -0.0218 0.0078 0.0194 22. (1.98627) BD ( 1) O 2- C 3 ( 67.28%) 0.8203* O 2 s( 31.82%)p 2.13( 67.94%)d 0.01( 0.24%) 0.0000 0.5641 -0.0061 0.0013 -0.0001 -0.6731 0.0168 0.0045 -0.0018 0.4739 0.0085 0.0007 -0.0015 0.0362 0.0016 0.0002 -0.0003 -0.0398 -0.0038 -0.0043 -0.0004 0.0065 -0.0002 -0.0082 0.0004 -0.0259 -0.0005 ( 32.72%) 0.5720* C 3 s( 24.39%)p 3.09( 75.47%)d 0.01( 0.14%) 0.0000 0.4937 -0.0108 -0.0068 -0.0009 0.6244 0.0005 0.0049 -0.0034 -0.6008 -0.0544 0.0006 0.0055 -0.0287 -0.0067 0.0004 0.0010 -0.0100 -0.0242 0.0010 0.0025 0.0003 -0.0018 0.0158 0.0046 -0.0206 0.0040 23. (1.97474) BD ( 1) C 3- C 4 ( 49.85%) 0.7061* C 3 s( 33.94%)p 1.94( 65.96%)d 0.00( 0.09%) 0.0000 0.5824 0.0162 0.0016 0.0010 0.2754 -0.0019 -0.0019 -0.0029 0.7639 -0.0010 0.0095 -0.0020 0.0122 -0.0018 0.0008 -0.0004 0.0131 0.0077 0.0012 0.0003 0.0006 0.0001 -0.0129 0.0069 -0.0222 -0.0031 ( 50.15%) 0.7081* C 4 s( 34.34%)p 1.91( 65.56%)d 0.00( 0.10%) 0.0000 0.5858 0.0127 0.0019 0.0015 -0.2896 -0.0034 -0.0058 0.0031 -0.7561 0.0045 -0.0059 0.0028 0.0018 -0.0018 0.0006 -0.0002 0.0118 -0.0052 0.0008 0.0002 -0.0006 -0.0003 -0.0165 -0.0082 -0.0220 -0.0035 24. (1.97364) BD ( 1) C 3- C 8 ( 51.53%) 0.7178* C 3 s( 41.33%)p 1.42( 58.61%)d 0.00( 0.06%) 0.0000 0.6428 -0.0103 0.0018 -0.0002 -0.7301 0.0151 -0.0097 0.0082 -0.2272 -0.0334 0.0025 -0.0001 0.0065 -0.0001 0.0003 0.0001 0.0066 0.0047 0.0000 0.0004 0.0009 0.0005 0.0120 -0.0075 -0.0169 -0.0006 ( 48.47%) 0.6962* C 8 s( 34.76%)p 1.87( 65.09%)d 0.00( 0.15%) 0.0000 0.5895 -0.0073 0.0004 0.7986 -0.0178 0.0001 0.0069 0.1048 0.0417 -0.0046 0.0027 -0.0056 0.0009 -0.0003 0.0000 0.0110 0.0034 -0.0007 0.0000 0.0006 -0.0003 0.0186 0.0099 -0.0310 0.0013 25. (1.70037) BD ( 2) C 3- C 8 ( 50.59%) 0.7112* C 3 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0031 0.0068 -0.0007 0.0000 0.0192 -0.0094 -0.0024 -0.0015 -0.0254 0.0001 0.0002 0.0000 0.9988 -0.0182 -0.0123 -0.0035 0.0001 0.0003 -0.0173 0.0033 0.0168 0.0082 0.0001 0.0001 0.0030 0.0014 ( 49.41%) 0.7029* C 8 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0008 -0.0016 0.0000 0.0088 0.0024 0.0018 -0.0003 -0.0172 0.0006 0.0002 -0.0001 0.9992 0.0111 0.0082 -0.0053 0.0005 -0.0006 0.0210 0.0064 0.0246 -0.0010 0.0010 0.0000 0.0017 -0.0007 26. (1.97495) BD ( 1) C 4- C 5 ( 51.44%) 0.7172* C 4 s( 40.90%)p 1.44( 59.05%)d 0.00( 0.05%) 0.0000 0.6395 -0.0059 0.0007 -0.0002 -0.4058 0.0361 -0.0094 0.0029 0.6512 0.0134 0.0021 -0.0008 0.0108 0.0003 0.0003 0.0000 -0.0121 0.0081 -0.0005 0.0001 -0.0001 -0.0005 -0.0047 -0.0036 -0.0160 -0.0004 ( 48.56%) 0.6969* C 5 s( 34.43%)p 1.90( 65.43%)d 0.00( 0.14%) 0.0000 0.5867 -0.0097 0.0016 0.0006 0.5318 0.0385 -0.0014 0.0017 -0.6080 0.0110 0.0097 -0.0048 -0.0115 -0.0006 -0.0001 0.0000 -0.0209 -0.0101 -0.0007 0.0000 0.0006 0.0001 -0.0103 -0.0010 -0.0275 0.0001 27. (1.68440) BD ( 2) C 4- C 5 ( 47.41%) 0.6886* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0028 0.0060 -0.0009 -0.0004 0.0235 -0.0066 -0.0018 -0.0017 -0.0044 0.0059 0.0011 0.0012 0.9991 -0.0153 -0.0135 -0.0027 0.0003 0.0001 -0.0233 -0.0030 -0.0008 -0.0092 0.0000 -0.0002 0.0027 0.0012 ( 52.59%) 0.7252* C 5 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0008 0.0023 -0.0002 0.0003 0.0130 -0.0009 0.0008 -0.0001 -0.0068 0.0023 -0.0008 0.0000 0.9992 -0.0179 0.0101 -0.0014 -0.0009 0.0001 -0.0015 0.0041 -0.0302 -0.0019 -0.0007 0.0004 0.0001 -0.0003 28. (1.98716) BD ( 1) C 4- O 15 ( 32.65%) 0.5714* C 4 s( 24.40%)p 3.09( 75.45%)d 0.01( 0.15%) 0.0000 0.4937 -0.0137 -0.0060 -0.0019 0.8649 0.0389 0.0065 0.0008 0.0509 0.0435 -0.0034 -0.0011 -0.0214 -0.0057 0.0002 0.0011 -0.0141 -0.0083 0.0007 0.0026 -0.0007 -0.0002 0.0143 0.0235 -0.0211 0.0037 ( 67.35%) 0.8207* O 15 s( 32.40%)p 2.08( 67.36%)d 0.01( 0.24%) 0.0000 0.5692 -0.0061 0.0010 -0.0001 -0.8165 0.0065 -0.0041 -0.0004 0.0770 -0.0129 0.0027 0.0010 0.0288 0.0012 0.0000 -0.0003 0.0143 0.0000 -0.0063 -0.0002 -0.0018 0.0003 0.0385 0.0039 -0.0258 -0.0007 29. (1.97180) BD ( 1) C 5- C 6 ( 50.59%) 0.7112* C 5 s( 36.07%)p 1.77( 63.80%)d 0.00( 0.12%) 0.0000 0.6004 -0.0154 -0.0017 -0.0005 -0.7897 -0.0183 0.0050 -0.0017 -0.1113 0.0383 0.0076 -0.0009 0.0090 0.0005 -0.0001 0.0000 0.0150 0.0018 -0.0005 -0.0001 0.0001 -0.0001 0.0137 0.0090 -0.0268 0.0008 ( 49.41%) 0.7030* C 6 s( 35.43%)p 1.82( 64.45%)d 0.00( 0.12%) 0.0000 0.5951 -0.0138 0.0014 -0.0014 0.7816 0.0054 0.0112 0.0030 0.1779 0.0420 -0.0064 0.0007 -0.0081 0.0005 -0.0002 0.0001 -0.0015 0.0059 -0.0007 0.0000 0.0003 -0.0002 0.0200 0.0086 -0.0258 0.0015 30. (1.98022) BD ( 1) C 5- H 14 ( 61.81%) 0.7862* C 5 s( 29.32%)p 2.41( 70.65%)d 0.00( 0.03%) 0.0000 0.5411 0.0201 0.0001 0.0003 0.3008 -0.0072 -0.0005 -0.0016 0.7848 -0.0044 -0.0012 -0.0016 0.0010 0.0001 0.0001 0.0000 0.0060 0.0067 -0.0003 0.0001 0.0002 -0.0001 -0.0043 -0.0063 -0.0141 0.0002 ( 38.19%) 0.6180* H 14 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0005 -0.0015 -0.0101 -0.0244 0.0000 31. (1.97543) BD ( 1) C 6- C 7 ( 48.95%) 0.6996* C 6 s( 36.45%)p 1.74( 63.43%)d 0.00( 0.11%) 0.0000 0.6037 -0.0067 -0.0019 0.0016 -0.2913 -0.0290 0.0012 -0.0019 -0.7405 -0.0032 -0.0144 -0.0008 -0.0035 0.0004 -0.0001 0.0000 0.0083 0.0062 -0.0003 0.0002 0.0005 0.0000 -0.0184 -0.0067 -0.0255 0.0009 ( 51.05%) 0.7145* C 7 s( 35.55%)p 1.81( 64.38%)d 0.00( 0.07%) 0.0000 0.5961 -0.0083 -0.0039 0.0010 0.2762 -0.0149 0.0031 0.0035 0.7530 0.0122 -0.0015 0.0025 0.0056 0.0003 0.0000 -0.0001 0.0056 0.0089 -0.0004 0.0002 0.0004 0.0001 -0.0043 -0.0111 -0.0214 -0.0044 32. (1.69278) BD ( 2) C 6- C 7 ( 46.96%) 0.6853* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0012 0.0003 -0.0005 -0.0003 -0.0138 0.0001 -0.0005 -0.0001 0.0111 -0.0001 0.0002 0.0001 -0.9994 0.0147 0.0143 0.0012 0.0005 0.0000 0.0023 -0.0010 0.0212 0.0046 0.0002 0.0001 0.0003 0.0001 ( 53.04%) 0.7283* C 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0003 0.0003 -0.0009 0.0001 -0.0128 -0.0005 -0.0010 0.0000 0.0119 0.0006 0.0000 0.0000 -0.9996 0.0127 0.0075 0.0080 -0.0001 0.0000 -0.0008 -0.0045 -0.0130 -0.0067 -0.0002 -0.0001 -0.0002 -0.0001 33. (1.97888) BD ( 1) C 6- H 13 ( 61.06%) 0.7814* C 6 s( 27.94%)p 2.58( 72.02%)d 0.00( 0.03%) 0.0000 0.5283 0.0176 0.0005 -0.0004 -0.5494 0.0122 -0.0007 -0.0003 0.6465 -0.0005 -0.0023 -0.0016 0.0154 -0.0001 0.0000 -0.0001 -0.0077 -0.0091 -0.0005 -0.0001 0.0005 0.0002 -0.0006 -0.0018 -0.0141 0.0003 ( 38.94%) 0.6240* H 13 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0014 -0.0014 0.0169 -0.0202 -0.0005 34. (1.96569) BD ( 1) C 7- C 8 ( 50.69%) 0.7120* C 7 s( 34.27%)p 1.92( 65.66%)d 0.00( 0.07%) 0.0000 0.5854 -0.0061 0.0043 0.0001 0.4911 -0.0080 0.0098 0.0052 -0.6439 -0.0193 -0.0052 -0.0021 -0.0138 -0.0001 -0.0003 0.0001 -0.0055 -0.0141 -0.0004 -0.0002 0.0005 0.0003 0.0033 -0.0048 -0.0210 -0.0039 ( 49.31%) 0.7022* C 8 s( 35.23%)p 1.83( 64.62%)d 0.00( 0.15%) 0.0000 0.5935 -0.0061 0.0000 -0.5195 0.0265 -0.0032 -0.0026 0.6123 0.0190 -0.0075 0.0031 0.0146 0.0001 -0.0001 0.0000 -0.0161 -0.0091 -0.0006 -0.0001 0.0010 0.0001 -0.0132 -0.0018 -0.0319 0.0024 35. (1.98052) BD ( 1) C 7- C 10 ( 53.07%) 0.7285* C 7 s( 30.06%)p 2.33( 69.89%)d 0.00( 0.05%) 0.0000 0.5482 0.0090 -0.0017 -0.0013 -0.8255 0.0036 0.0013 -0.0033 -0.1314 0.0056 0.0029 0.0002 0.0092 0.0000 0.0001 -0.0001 0.0023 0.0039 -0.0004 -0.0002 0.0002 -0.0002 0.0069 0.0129 -0.0164 -0.0030 ( 46.93%) 0.6850* C 10 s( 37.17%)p 1.69( 62.75%)d 0.00( 0.08%) 0.0000 0.6096 -0.0019 -0.0037 -0.0009 0.7869 -0.0047 0.0074 0.0049 0.0898 0.0063 -0.0028 -0.0015 -0.0079 0.0001 0.0001 0.0000 0.0028 -0.0021 -0.0004 -0.0001 -0.0001 0.0001 0.0257 0.0015 -0.0101 -0.0030 36. (1.97797) BD ( 1) C 8- H 9 ( 62.75%) 0.7921* C 8 s( 29.69%)p 2.37( 70.27%)d 0.00( 0.04%) 0.0000 0.5448 0.0099 -0.0001 -0.2997 -0.0005 0.0022 0.0000 -0.7827 -0.0047 0.0030 0.0022 -0.0112 -0.0001 0.0001 0.0001 0.0032 0.0055 -0.0003 0.0002 0.0006 0.0001 -0.0059 -0.0064 -0.0169 0.0011 ( 37.25%) 0.6104* H 9 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0016 -0.0018 0.0113 0.0242 0.0003 37. (1.99545) BD ( 1) C 10- O 11 ( 34.52%) 0.5875* C 10 s( 32.64%)p 2.06( 67.24%)d 0.00( 0.12%) 0.0000 0.5672 -0.0684 0.0042 -0.0008 -0.3554 -0.0586 0.0005 -0.0009 -0.7347 -0.0535 0.0010 0.0008 -0.0021 0.0003 0.0000 0.0000 0.0181 -0.0123 0.0000 -0.0001 0.0002 0.0001 -0.0184 0.0088 -0.0181 0.0033 ( 65.48%) 0.8092* O 11 s( 42.29%)p 1.35( 57.22%)d 0.01( 0.49%) 0.0000 0.6502 -0.0145 0.0005 0.0000 0.3221 -0.0010 -0.0032 -0.0004 0.6843 -0.0150 -0.0023 0.0003 0.0012 -0.0001 0.0000 0.0000 0.0483 0.0017 0.0001 0.0000 0.0002 0.0000 -0.0380 -0.0015 -0.0328 -0.0007 38. (1.98348) BD ( 2) C 10- O 11 ( 33.07%) 0.5751* C 10 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0003 -0.0001 0.0000 0.0002 0.0108 -0.0002 -0.0003 0.0001 -0.0079 0.0000 -0.0002 0.0000 0.9985 -0.0260 0.0108 0.0004 -0.0003 0.0000 -0.0167 0.0005 -0.0421 -0.0023 -0.0005 0.0000 -0.0002 0.0000 ( 66.93%) 0.8181* O 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0002 0.0000 0.0000 0.0000 0.0108 -0.0001 0.0000 0.0000 -0.0070 0.0001 0.0000 0.0000 0.9979 -0.0135 0.0034 -0.0035 0.0004 0.0000 0.0276 0.0001 0.0554 0.0007 0.0007 0.0000 0.0002 0.0000 39. (1.98704) BD ( 1) C 10- H 12 ( 57.30%) 0.7570* C 10 s( 30.42%)p 2.28( 69.50%)d 0.00( 0.08%) 0.0000 0.5499 0.0415 0.0007 0.0011 -0.5012 -0.0033 0.0000 0.0049 0.6654 -0.0290 -0.0024 0.0026 0.0105 -0.0002 -0.0001 -0.0001 -0.0238 0.0004 -0.0002 -0.0001 0.0004 0.0001 -0.0123 -0.0026 -0.0091 -0.0041 ( 42.70%) 0.6535* H 12 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0078 -0.0008 0.0175 -0.0230 -0.0003 ---------------- non-Lewis ---------------------------------------------------- 40. (0.02600) BD*( 1) C 1- O 2 ( 68.30%) 0.8264* C 1 s( 22.02%)p 3.53( 77.75%)d 0.01( 0.23%) 0.0000 0.4687 0.0227 0.0040 -0.0003 -0.7232 -0.0051 -0.0115 -0.0020 -0.4819 -0.0507 -0.0036 0.0061 -0.1397 -0.0087 0.0007 -0.0008 0.0258 -0.0112 0.0117 -0.0007 0.0061 -0.0016 0.0249 0.0041 -0.0259 -0.0006 ( 31.70%) -0.5630* O 2 s( 25.84%)p 2.86( 73.85%)d 0.01( 0.31%) 0.0000 0.5081 -0.0177 -0.0003 0.0000 0.7326 -0.0272 -0.0075 0.0018 0.4280 0.0175 0.0081 -0.0016 0.1322 -0.0010 0.0019 -0.0009 0.0433 0.0027 0.0103 0.0003 0.0132 -0.0004 -0.0094 0.0020 -0.0283 0.0013 41. (0.02827) BD*( 1) C 1- O 15 ( 68.53%) 0.8279* C 1 s( 21.58%)p 3.62( 78.18%)d 0.01( 0.24%) 0.0000 0.4640 0.0230 0.0030 -0.0006 -0.2376 0.0310 -0.0060 -0.0029 0.8402 0.0433 0.0086 -0.0071 -0.1278 -0.0080 0.0009 -0.0006 -0.0300 -0.0032 0.0053 0.0014 -0.0109 0.0015 -0.0216 0.0120 -0.0267 -0.0011 ( 31.47%) -0.5609* O 15 s( 25.67%)p 2.88( 74.02%)d 0.01( 0.31%) 0.0000 0.5063 -0.0170 -0.0002 0.0001 0.2800 -0.0298 0.0016 0.0012 -0.8040 0.0017 -0.0118 0.0002 0.1195 -0.0012 0.0018 -0.0007 0.0033 -0.0024 -0.0008 0.0004 -0.0151 0.0002 -0.0452 -0.0021 -0.0291 0.0015 42. (0.03508) BD*( 1) C 1- H 16 ( 41.28%) 0.6425* C 1 s( 28.29%)p 2.53( 71.61%)d 0.00( 0.10%) 0.0000 -0.5316 0.0156 0.0010 -0.0006 -0.2547 -0.0052 0.0036 -0.0014 0.0988 0.0018 -0.0013 0.0000 -0.8008 0.0137 0.0036 0.0024 0.0026 0.0015 -0.0109 0.0017 0.0038 -0.0009 -0.0031 -0.0020 -0.0284 0.0007 ( 58.72%) -0.7663* H 16 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0047 -0.0002 0.0098 -0.0040 0.0301 43. (0.02346) BD*( 1) C 1- H 17 ( 40.70%) 0.6379* C 1 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0000 -0.5307 0.0074 0.0039 0.0000 -0.5928 0.0119 0.0050 -0.0047 0.2107 -0.0042 -0.0018 0.0002 0.5668 -0.0107 -0.0038 -0.0014 0.0083 0.0012 0.0241 -0.0022 -0.0078 0.0011 -0.0106 -0.0018 -0.0077 0.0008 ( 59.30%) -0.7701* H 17 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0024 -0.0002 0.0218 -0.0078 -0.0194 44. (0.02761) BD*( 1) O 2- C 3 ( 32.72%) 0.5720* O 2 s( 31.82%)p 2.13( 67.94%)d 0.01( 0.24%) 0.0000 -0.5641 0.0061 -0.0013 0.0001 0.6731 -0.0168 -0.0045 0.0018 -0.4739 -0.0085 -0.0007 0.0015 -0.0362 -0.0016 -0.0002 0.0003 0.0398 0.0038 0.0043 0.0004 -0.0065 0.0002 0.0082 -0.0004 0.0259 0.0005 ( 67.28%) -0.8203* C 3 s( 24.39%)p 3.09( 75.47%)d 0.01( 0.14%) 0.0000 -0.4937 0.0108 0.0068 0.0009 -0.6244 -0.0005 -0.0049 0.0034 0.6008 0.0544 -0.0006 -0.0055 0.0287 0.0067 -0.0004 -0.0010 0.0100 0.0242 -0.0010 -0.0025 -0.0003 0.0018 -0.0158 -0.0046 0.0206 -0.0040 45. (0.03991) BD*( 1) C 3- C 4 ( 50.15%) 0.7081* C 3 s( 33.94%)p 1.94( 65.96%)d 0.00( 0.09%) 0.0000 -0.5824 -0.0162 -0.0016 -0.0010 -0.2754 0.0019 0.0019 0.0029 -0.7639 0.0010 -0.0095 0.0020 -0.0122 0.0018 -0.0008 0.0004 -0.0131 -0.0077 -0.0012 -0.0003 -0.0006 -0.0001 0.0129 -0.0069 0.0222 0.0031 ( 49.85%) -0.7061* C 4 s( 34.34%)p 1.91( 65.56%)d 0.00( 0.10%) 0.0000 -0.5858 -0.0127 -0.0019 -0.0015 0.2896 0.0034 0.0058 -0.0031 0.7561 -0.0045 0.0059 -0.0028 -0.0018 0.0018 -0.0006 0.0002 -0.0118 0.0052 -0.0008 -0.0002 0.0006 0.0003 0.0165 0.0082 0.0220 0.0035 46. (0.01983) BD*( 1) C 3- C 8 ( 48.47%) 0.6962* C 3 s( 41.33%)p 1.42( 58.61%)d 0.00( 0.06%) 0.0000 0.6428 -0.0103 0.0018 -0.0002 -0.7301 0.0151 -0.0097 0.0082 -0.2272 -0.0334 0.0025 -0.0001 0.0065 -0.0001 0.0003 0.0001 0.0066 0.0047 0.0000 0.0004 0.0009 0.0005 0.0120 -0.0075 -0.0169 -0.0006 ( 51.53%) -0.7178* C 8 s( 34.76%)p 1.87( 65.09%)d 0.00( 0.15%) 0.0000 0.5895 -0.0073 0.0004 0.7986 -0.0178 0.0001 0.0069 0.1048 0.0417 -0.0046 0.0027 -0.0056 0.0009 -0.0003 0.0000 0.0110 0.0034 -0.0007 0.0000 0.0006 -0.0003 0.0186 0.0099 -0.0310 0.0013 47. (0.31272) BD*( 2) C 3- C 8 ( 49.41%) 0.7029* C 3 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0031 0.0068 -0.0007 0.0000 0.0192 -0.0094 -0.0024 -0.0015 -0.0254 0.0001 0.0002 0.0000 0.9988 -0.0182 -0.0123 -0.0035 0.0001 0.0003 -0.0173 0.0033 0.0168 0.0082 0.0001 0.0001 0.0030 0.0014 ( 50.59%) -0.7112* C 8 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0008 -0.0016 0.0000 0.0088 0.0024 0.0018 -0.0003 -0.0172 0.0006 0.0002 -0.0001 0.9992 0.0111 0.0082 -0.0053 0.0005 -0.0006 0.0210 0.0064 0.0246 -0.0010 0.0010 0.0000 0.0017 -0.0007 48. (0.02094) BD*( 1) C 4- C 5 ( 48.56%) 0.6969* C 4 s( 40.90%)p 1.44( 59.05%)d 0.00( 0.05%) 0.0000 0.6395 -0.0059 0.0007 -0.0002 -0.4058 0.0361 -0.0094 0.0029 0.6512 0.0134 0.0021 -0.0008 0.0108 0.0003 0.0003 0.0000 -0.0121 0.0081 -0.0005 0.0001 -0.0001 -0.0005 -0.0047 -0.0036 -0.0160 -0.0004 ( 51.44%) -0.7172* C 5 s( 34.43%)p 1.90( 65.43%)d 0.00( 0.14%) 0.0000 0.5867 -0.0097 0.0016 0.0006 0.5318 0.0385 -0.0014 0.0017 -0.6080 0.0110 0.0097 -0.0048 -0.0115 -0.0006 -0.0001 0.0000 -0.0209 -0.0101 -0.0007 0.0000 0.0006 0.0001 -0.0103 -0.0010 -0.0275 0.0001 49. (0.34821) BD*( 2) C 4- C 5 ( 52.59%) 0.7252* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0028 0.0060 -0.0009 -0.0004 0.0235 -0.0066 -0.0018 -0.0017 -0.0044 0.0059 0.0011 0.0012 0.9991 -0.0153 -0.0135 -0.0027 0.0003 0.0001 -0.0233 -0.0030 -0.0008 -0.0092 0.0000 -0.0002 0.0027 0.0012 ( 47.41%) -0.6886* C 5 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0008 0.0023 -0.0002 0.0003 0.0130 -0.0009 0.0008 -0.0001 -0.0068 0.0023 -0.0008 0.0000 0.9992 -0.0179 0.0101 -0.0014 -0.0009 0.0001 -0.0015 0.0041 -0.0302 -0.0019 -0.0007 0.0004 0.0001 -0.0003 50. (0.02594) BD*( 1) C 4- O 15 ( 67.35%) 0.8207* C 4 s( 24.40%)p 3.09( 75.45%)d 0.01( 0.15%) 0.0000 0.4937 -0.0137 -0.0060 -0.0019 0.8649 0.0389 0.0065 0.0008 0.0509 0.0435 -0.0034 -0.0011 -0.0214 -0.0057 0.0002 0.0011 -0.0141 -0.0083 0.0007 0.0026 -0.0007 -0.0002 0.0143 0.0235 -0.0211 0.0037 ( 32.65%) -0.5714* O 15 s( 32.40%)p 2.08( 67.36%)d 0.01( 0.24%) 0.0000 0.5692 -0.0061 0.0010 -0.0001 -0.8165 0.0065 -0.0041 -0.0004 0.0770 -0.0129 0.0027 0.0010 0.0288 0.0012 0.0000 -0.0003 0.0143 0.0000 -0.0063 -0.0002 -0.0018 0.0003 0.0385 0.0039 -0.0258 -0.0007 51. (0.01174) BD*( 1) C 5- C 6 ( 49.41%) 0.7030* C 5 s( 36.07%)p 1.77( 63.80%)d 0.00( 0.12%) 0.0000 -0.6004 0.0154 0.0017 0.0005 0.7897 0.0183 -0.0050 0.0017 0.1113 -0.0383 -0.0076 0.0009 -0.0090 -0.0005 0.0001 0.0000 -0.0150 -0.0018 0.0005 0.0001 -0.0001 0.0001 -0.0137 -0.0090 0.0268 -0.0008 ( 50.59%) -0.7112* C 6 s( 35.43%)p 1.82( 64.45%)d 0.00( 0.12%) 0.0000 -0.5951 0.0138 -0.0014 0.0014 -0.7816 -0.0054 -0.0112 -0.0030 -0.1779 -0.0420 0.0064 -0.0007 0.0081 -0.0005 0.0002 -0.0001 0.0015 -0.0059 0.0007 0.0000 -0.0003 0.0002 -0.0200 -0.0086 0.0258 -0.0015 52. (0.01345) BD*( 1) C 5- H 14 ( 38.19%) 0.6180* C 5 s( 29.32%)p 2.41( 70.65%)d 0.00( 0.03%) 0.0000 -0.5411 -0.0201 -0.0001 -0.0003 -0.3008 0.0072 0.0005 0.0016 -0.7848 0.0044 0.0012 0.0016 -0.0010 -0.0001 -0.0001 0.0000 -0.0060 -0.0067 0.0003 -0.0001 -0.0002 0.0001 0.0043 0.0063 0.0141 -0.0002 ( 61.81%) -0.7862* H 14 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0005 0.0015 0.0101 0.0244 0.0000 53. (0.02007) BD*( 1) C 6- C 7 ( 51.05%) 0.7145* C 6 s( 36.45%)p 1.74( 63.43%)d 0.00( 0.11%) 0.0000 0.6037 -0.0067 -0.0019 0.0016 -0.2913 -0.0290 0.0012 -0.0019 -0.7405 -0.0032 -0.0144 -0.0008 -0.0035 0.0004 -0.0001 0.0000 0.0083 0.0062 -0.0003 0.0002 0.0005 0.0000 -0.0184 -0.0067 -0.0255 0.0009 ( 48.95%) -0.6996* C 7 s( 35.55%)p 1.81( 64.38%)d 0.00( 0.07%) 0.0000 0.5961 -0.0083 -0.0039 0.0010 0.2762 -0.0149 0.0031 0.0035 0.7530 0.0122 -0.0015 0.0025 0.0056 0.0003 0.0000 -0.0001 0.0056 0.0089 -0.0004 0.0002 0.0004 0.0001 -0.0043 -0.0111 -0.0214 -0.0044 54. (0.36407) BD*( 2) C 6- C 7 ( 53.04%) 0.7283* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0012 0.0003 -0.0005 -0.0003 -0.0138 0.0001 -0.0005 -0.0001 0.0111 -0.0001 0.0002 0.0001 -0.9994 0.0147 0.0143 0.0012 0.0005 0.0000 0.0023 -0.0010 0.0212 0.0046 0.0002 0.0001 0.0003 0.0001 ( 46.96%) -0.6853* C 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0003 0.0003 -0.0009 0.0001 -0.0128 -0.0005 -0.0010 0.0000 0.0119 0.0006 0.0000 0.0000 -0.9996 0.0127 0.0075 0.0080 -0.0001 0.0000 -0.0008 -0.0045 -0.0130 -0.0067 -0.0002 -0.0001 -0.0002 -0.0001 55. (0.01446) BD*( 1) C 6- H 13 ( 38.94%) 0.6240* C 6 s( 27.94%)p 2.58( 72.02%)d 0.00( 0.03%) 0.0000 -0.5283 -0.0176 -0.0005 0.0004 0.5494 -0.0122 0.0007 0.0003 -0.6465 0.0005 0.0023 0.0016 -0.0154 0.0001 0.0000 0.0001 0.0077 0.0091 0.0005 0.0001 -0.0005 -0.0002 0.0006 0.0018 0.0141 -0.0003 ( 61.06%) -0.7814* H 13 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0014 0.0014 -0.0169 0.0202 0.0005 56. (0.02288) BD*( 1) C 7- C 8 ( 49.31%) 0.7022* C 7 s( 34.27%)p 1.92( 65.66%)d 0.00( 0.07%) 0.0000 -0.5854 0.0061 -0.0043 -0.0001 -0.4911 0.0080 -0.0098 -0.0052 0.6439 0.0193 0.0052 0.0021 0.0138 0.0001 0.0003 -0.0001 0.0055 0.0141 0.0004 0.0002 -0.0005 -0.0003 -0.0033 0.0048 0.0210 0.0039 ( 50.69%) -0.7120* C 8 s( 35.23%)p 1.83( 64.62%)d 0.00( 0.15%) 0.0000 -0.5935 0.0061 0.0000 0.5195 -0.0265 0.0032 0.0026 -0.6123 -0.0190 0.0075 -0.0031 -0.0146 -0.0001 0.0001 0.0000 0.0161 0.0091 0.0006 0.0001 -0.0010 -0.0001 0.0132 0.0018 0.0319 -0.0024 57. (0.05850) BD*( 1) C 7- C 10 ( 46.93%) 0.6850* C 7 s( 30.06%)p 2.33( 69.89%)d 0.00( 0.05%) 0.0000 -0.5482 -0.0090 0.0017 0.0013 0.8255 -0.0036 -0.0013 0.0033 0.1314 -0.0056 -0.0029 -0.0002 -0.0092 0.0000 -0.0001 0.0001 -0.0023 -0.0039 0.0004 0.0002 -0.0002 0.0002 -0.0069 -0.0129 0.0164 0.0030 ( 53.07%) -0.7285* C 10 s( 37.17%)p 1.69( 62.75%)d 0.00( 0.08%) 0.0000 -0.6096 0.0019 0.0037 0.0009 -0.7869 0.0047 -0.0074 -0.0049 -0.0898 -0.0063 0.0028 0.0015 0.0079 -0.0001 -0.0001 0.0000 -0.0028 0.0021 0.0004 0.0001 0.0001 -0.0001 -0.0257 -0.0015 0.0101 0.0030 58. (0.01449) BD*( 1) C 8- H 9 ( 37.25%) 0.6104* C 8 s( 29.69%)p 2.37( 70.27%)d 0.00( 0.04%) 0.0000 -0.5448 -0.0099 0.0001 0.2997 0.0005 -0.0022 0.0000 0.7827 0.0047 -0.0030 -0.0022 0.0112 0.0001 -0.0001 -0.0001 -0.0032 -0.0055 0.0003 -0.0002 -0.0006 -0.0001 0.0059 0.0064 0.0169 -0.0011 ( 62.75%) -0.7921* H 9 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0016 0.0018 -0.0113 -0.0242 -0.0003 59. (0.00286) BD*( 1) C 10- O 11 ( 65.48%) 0.8092* C 10 s( 32.64%)p 2.06( 67.24%)d 0.00( 0.12%) 0.0000 0.5672 -0.0684 0.0042 -0.0008 -0.3554 -0.0586 0.0005 -0.0009 -0.7347 -0.0535 0.0010 0.0008 -0.0021 0.0003 0.0000 0.0000 0.0181 -0.0123 0.0000 -0.0001 0.0002 0.0001 -0.0184 0.0088 -0.0181 0.0033 ( 34.52%) -0.5875* O 11 s( 42.29%)p 1.35( 57.22%)d 0.01( 0.49%) 0.0000 0.6502 -0.0145 0.0005 0.0000 0.3221 -0.0010 -0.0032 -0.0004 0.6843 -0.0150 -0.0023 0.0003 0.0012 -0.0001 0.0000 0.0000 0.0483 0.0017 0.0001 0.0000 0.0002 0.0000 -0.0380 -0.0015 -0.0328 -0.0007 60. (0.10179) BD*( 2) C 10- O 11 ( 66.93%) 0.8181* C 10 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0003 -0.0001 0.0000 0.0002 0.0108 -0.0002 -0.0003 0.0001 -0.0079 0.0000 -0.0002 0.0000 0.9985 -0.0260 0.0108 0.0004 -0.0003 0.0000 -0.0167 0.0005 -0.0421 -0.0023 -0.0005 0.0000 -0.0002 0.0000 ( 33.07%) -0.5751* O 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0002 0.0000 0.0000 0.0000 0.0108 -0.0001 0.0000 0.0000 -0.0070 0.0001 0.0000 0.0000 0.9979 -0.0135 0.0034 -0.0035 0.0004 0.0000 0.0276 0.0001 0.0554 0.0007 0.0007 0.0000 0.0002 0.0000 61. (0.06245) BD*( 1) C 10- H 12 ( 42.70%) 0.6535* C 10 s( 30.42%)p 2.28( 69.50%)d 0.00( 0.08%) 0.0000 -0.5499 -0.0415 -0.0007 -0.0011 0.5012 0.0033 0.0000 -0.0049 -0.6654 0.0290 0.0024 -0.0026 -0.0105 0.0002 0.0001 0.0001 0.0238 -0.0004 0.0002 0.0001 -0.0004 -0.0001 0.0123 0.0026 0.0091 0.0041 ( 57.30%) -0.7570* H 12 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0078 0.0008 -0.0175 0.0230 0.0003 62. (0.00515) RY ( 1) C 1 s( 0.01%)p99.99( 92.48%)d99.99( 7.50%) 0.0000 -0.0006 0.0117 0.0025 0.0008 -0.0269 0.3273 0.0186 0.0459 -0.0770 0.8919 0.0486 0.1034 -0.0002 0.0023 0.0028 0.0000 -0.1917 -0.0286 -0.0351 -0.0009 -0.0806 -0.0113 -0.1709 -0.0196 -0.0047 0.0005 63. (0.00242) RY ( 2) C 1 s( 21.12%)p 2.07( 43.75%)d 1.66( 35.13%) 0.0000 -0.0080 0.4485 -0.0980 0.0182 0.0052 -0.5757 0.0091 0.0029 -0.0016 0.2072 0.0124 -0.0040 0.0221 -0.2046 0.0665 0.1267 -0.3057 -0.0253 -0.2039 0.0343 0.0383 -0.0164 0.3825 0.0423 -0.2319 -0.1041 64. (0.00151) RY ( 3) C 1 s( 1.27%)p13.18( 16.70%)d64.76( 82.03%) 0.0000 -0.0016 -0.0129 0.1052 0.0380 0.0050 0.1858 -0.0921 0.0288 -0.0024 -0.0891 0.0567 -0.0113 0.0212 -0.1193 0.1115 0.2911 0.2169 -0.0103 -0.7516 -0.0132 0.1286 -0.0130 -0.2408 0.0237 -0.3504 0.0998 65. (0.00116) RY ( 4) C 1 s( 0.03%)p99.99( 4.19%)d99.99( 95.78%) 0.0000 -0.0005 0.0114 0.0098 0.0077 0.0018 0.0319 -0.0723 0.0142 0.0048 0.0642 -0.1584 0.0244 0.0047 0.0474 -0.0100 0.0574 -0.0633 -0.0543 0.1899 0.0023 0.9461 0.1190 -0.0468 -0.0367 -0.0441 0.0073 66. (0.00096) RY ( 5) C 1 s( 6.94%)p10.07( 69.85%)d 3.35( 23.22%) 0.0000 -0.0108 0.2605 0.0373 0.0047 0.0308 0.1403 -0.0999 -0.1297 -0.0103 -0.0476 0.0067 0.0377 -0.0136 -0.7551 0.2701 -0.0625 0.1679 -0.0711 0.3198 0.1936 -0.0266 -0.0580 -0.2212 0.0620 -0.0341 0.0335 67. (0.00055) RY ( 6) C 1 s( 49.86%)p 0.30( 15.00%)d 0.70( 35.13%) 0.0000 -0.0086 -0.2465 0.6617 -0.0051 -0.0027 0.2181 -0.2296 -0.0630 0.0044 -0.0467 -0.0311 0.0112 -0.0054 -0.1851 0.0815 0.0397 -0.2931 0.0833 -0.0418 0.0154 -0.0102 0.0072 0.4656 -0.1692 0.0492 -0.0922 68. (0.00047) RY ( 7) C 1 s( 2.10%)p25.84( 54.35%)d20.70( 43.54%) 0.0000 0.0011 -0.0540 0.1341 0.0117 -0.0108 -0.0891 0.2262 0.0558 -0.0193 -0.1707 0.6594 0.1178 -0.0020 -0.0451 0.0294 -0.0078 -0.4665 0.2498 0.0343 -0.0349 0.1147 -0.0681 -0.3446 0.1257 0.0266 -0.0025 69. (0.00032) RY ( 8) C 1 s( 28.11%)p 1.84( 51.61%)d 0.72( 20.28%) 0.0000 -0.0143 0.5268 -0.0157 0.0556 0.0233 0.4500 -0.0853 -0.3857 -0.0115 -0.1926 0.0768 0.1346 0.0067 0.2416 -0.1680 0.0955 -0.1830 -0.2295 -0.0218 -0.0440 -0.0223 0.0191 0.1065 0.3004 0.0690 -0.0839 70. (0.00003) RY ( 9) C 1 s( 9.33%)p 4.07( 37.96%)d 5.65( 52.72%) 71. (0.00002) RY (10) C 1 s( 28.36%)p 0.47( 13.44%)d 2.05( 58.20%) 72. (0.00002) RY (11) C 1 s( 0.34%)p37.48( 12.58%)d99.99( 87.08%) 73. (0.00001) RY (12) C 1 s( 26.98%)p 1.31( 35.27%)d 1.40( 37.75%) 74. (0.00001) RY (13) C 1 s( 24.82%)p 1.55( 38.49%)d 1.48( 36.69%) 75. (0.00000) RY (14) C 1 s( 9.90%)p 5.60( 55.41%)d 3.50( 34.69%) 76. (0.00000) RY (15) C 1 s( 31.89%)p 1.00( 31.91%)d 1.14( 36.20%) 77. (0.00000) RY (16) C 1 s( 1.10%)p21.11( 23.31%)d68.47( 75.59%) 78. (0.00000) RY (17) C 1 s( 28.72%)p 1.54( 44.21%)d 0.94( 27.07%) 79. (0.00000) RY (18) C 1 s( 2.01%)p22.84( 45.92%)d25.90( 52.07%) 80. (0.00000) RY (19) C 1 s( 2.23%)p25.25( 56.42%)d18.50( 41.34%) 81. (0.00000) RY (20) C 1 s( 8.40%)p 1.39( 11.69%)d 9.51( 79.91%) 82. (0.00000) RY (21) C 1 s( 2.71%)p28.37( 76.85%)d 7.54( 20.44%) 83. (0.00000) RY (22) C 1 s( 13.70%)p 5.06( 69.31%)d 1.24( 16.98%) 84. (0.00325) RY ( 1) O 2 s( 0.60%)p99.99( 97.89%)d 2.50( 1.51%) 0.0000 0.0005 0.0764 -0.0132 0.0022 -0.0024 0.0226 -0.0671 0.0015 -0.0027 0.2916 -0.0966 0.0194 0.0043 -0.9195 -0.1801 -0.0350 0.0018 0.0101 -0.0421 -0.0176 0.0688 0.0585 0.0077 0.0152 0.0660 0.0079 85. (0.00227) RY ( 2) O 2 s( 15.26%)p 5.28( 80.58%)d 0.27( 4.15%) 0.0000 0.0115 0.3890 0.0339 -0.0030 -0.0013 -0.2344 -0.0296 -0.0204 0.0199 -0.8346 -0.0544 -0.0021 0.0030 -0.2163 -0.0541 -0.0022 0.0648 -0.0517 -0.0219 -0.0083 -0.0015 0.0257 -0.1183 -0.1234 0.0650 0.0014 86. (0.00070) RY ( 3) O 2 s( 4.55%)p17.08( 77.73%)d 3.90( 17.73%) 0.0000 0.0082 0.2105 0.0328 -0.0049 -0.0261 -0.4122 -0.4804 -0.0206 0.0064 0.2691 -0.4873 0.0203 0.0041 0.2110 -0.1431 0.0094 0.2195 -0.0648 0.1131 0.0526 -0.1294 0.0108 -0.0180 -0.0413 0.2951 -0.0580 87. (0.00047) RY ( 4) O 2 s( 3.44%)p26.59( 91.61%)d 1.44( 4.94%) 0.0000 0.0109 -0.0672 0.1727 -0.0009 0.0252 0.7943 -0.2053 0.0168 0.0065 -0.1815 -0.4165 -0.0747 0.0045 0.0454 -0.1675 -0.0032 0.0158 0.0921 0.0558 0.0258 -0.0598 0.0351 -0.1049 -0.0920 0.1125 0.0038 88. (0.00033) RY ( 5) O 2 s( 14.43%)p 5.07( 73.13%)d 0.86( 12.44%) 0.0000 0.0021 0.3087 0.2210 0.0132 0.0093 0.0050 0.6039 0.0004 0.0021 0.1387 -0.5305 0.0029 -0.0047 0.0467 0.2516 -0.0183 0.0357 -0.1675 -0.1320 -0.1621 0.2088 -0.0512 0.0438 0.0252 -0.0503 0.0054 89. (0.00022) RY ( 6) O 2 s( 5.86%)p 9.22( 54.02%)d 6.85( 40.12%) 0.0000 -0.0004 0.2413 -0.0178 0.0078 0.0069 0.0106 0.4026 0.0171 -0.0032 0.1041 0.0666 0.0366 0.0148 0.0800 -0.5940 0.0402 -0.0890 -0.1045 0.3975 0.2492 -0.3130 0.0367 -0.1958 0.0737 -0.1092 0.0850 90. (0.00014) RY ( 7) O 2 s( 15.75%)p 0.28( 4.39%)d 5.07( 79.86%) 0.0000 -0.0147 0.2085 0.3372 -0.0114 0.0026 0.0455 -0.1367 -0.0282 0.0219 -0.0088 0.0888 -0.1152 0.0034 -0.0208 0.0020 -0.0113 -0.0440 -0.0535 0.2508 0.0905 -0.0470 0.0007 0.7909 -0.1710 -0.2368 0.0988 91. (0.00006) RY ( 8) O 2 s( 58.02%)p 0.44( 25.34%)d 0.29( 16.64%) 92. (0.00005) RY ( 9) O 2 s( 13.96%)p 1.03( 14.36%)d 5.14( 71.68%) 93. (0.00003) RY (10) O 2 s( 23.38%)p 0.58( 13.50%)d 2.70( 63.12%) 94. (0.00002) RY (11) O 2 s( 15.58%)p 1.20( 18.72%)d 4.22( 65.70%) 95. (0.00001) RY (12) O 2 s( 11.36%)p 2.94( 33.38%)d 4.87( 55.27%) 96. (0.00001) RY (13) O 2 s( 0.09%)p99.99( 36.30%)d99.99( 63.61%) 97. (0.00000) RY (14) O 2 s( 0.35%)p23.50( 8.21%)d99.99( 91.44%) 98. (0.00000) RY (15) O 2 s( 9.62%)p 8.72( 83.95%)d 0.67( 6.43%) 99. (0.00000) RY (16) O 2 s( 13.14%)p 3.34( 43.90%)d 3.27( 42.96%) 100. (0.00000) RY (17) O 2 s( 64.04%)p 0.52( 33.06%)d 0.05( 2.90%) 101. (0.00000) RY (18) O 2 s( 1.57%)p15.58( 24.43%)d47.19( 74.00%) 102. (0.00000) RY (19) O 2 s( 4.80%)p10.13( 48.67%)d 9.68( 46.52%) 103. (0.00000) RY (20) O 2 s( 5.25%)p 1.95( 10.26%)d16.09( 84.49%) 104. (0.00000) RY (21) O 2 s( 12.93%)p 1.02( 13.18%)d 5.72( 73.89%) 105. (0.00000) RY (22) O 2 s( 6.04%)p 2.36( 14.22%)d13.21( 79.74%) 106. (0.00461) RY ( 1) C 3 s( 0.61%)p99.99( 91.39%)d13.17( 8.00%) 0.0000 0.0435 0.0525 0.0292 -0.0238 -0.0006 -0.5030 -0.0732 0.0252 -0.0365 0.8002 0.0881 0.0530 -0.0082 0.0499 0.0088 0.0062 -0.0208 -0.1717 -0.1120 -0.0148 0.0609 -0.0003 -0.1821 0.0149 -0.0126 0.0073 107. (0.00319) RY ( 2) C 3 s( 15.32%)p 3.13( 47.87%)d 2.40( 36.81%) 0.0000 -0.0061 0.3704 -0.1262 0.0037 -0.0123 -0.4641 -0.0437 -0.0472 -0.0009 -0.4166 0.2748 -0.0368 -0.0164 -0.0497 0.0765 0.0034 -0.1234 0.1617 -0.3251 -0.0010 0.1902 -0.0364 -0.2076 0.2439 0.2601 0.1154 108. (0.00231) RY ( 3) C 3 s( 1.15%)p14.43( 16.60%)d71.53( 82.25%) 0.0000 0.0029 0.1005 0.0370 0.0034 -0.0073 -0.1474 0.1642 0.0154 -0.0092 -0.0129 0.2877 -0.0109 0.0138 -0.1350 -0.1242 0.0023 -0.1077 0.0669 0.7199 -0.0426 -0.4321 0.0099 -0.2011 0.2319 0.0503 0.0525 109. (0.00202) RY ( 4) C 3 s( 12.79%)p 3.98( 50.83%)d 2.85( 36.38%) 0.0000 0.0240 0.3488 0.0645 -0.0379 0.0174 0.5723 -0.2160 0.0096 -0.0277 0.3007 0.1509 0.1236 0.0000 0.0653 -0.0048 -0.0106 -0.1474 0.3933 -0.0420 -0.0163 0.0336 0.0175 -0.2561 -0.0864 0.3041 0.1358 110. (0.00069) RY ( 5) C 3 s( 3.92%)p 5.43( 21.29%)d19.08( 74.79%) 0.0000 0.0016 0.1913 -0.0368 -0.0351 0.0022 -0.0990 -0.1015 0.1578 0.0005 -0.0849 -0.1987 -0.0108 0.0040 0.3414 0.0593 -0.0323 0.1118 -0.1235 0.5226 -0.2443 0.5826 0.0164 -0.0077 -0.1550 0.1226 0.0923 111. (0.00062) RY ( 6) C 3 s( 27.01%)p 0.21( 5.56%)d 2.50( 67.43%) 0.0000 -0.0035 0.4805 0.1788 0.0852 -0.0015 0.1005 0.0048 0.0981 -0.0111 -0.0069 -0.0395 0.0453 -0.0043 -0.1715 -0.0258 0.0438 0.6918 -0.3513 -0.0793 0.0544 -0.1834 -0.0133 0.0477 0.0881 0.1059 0.0896 112. (0.00052) RY ( 7) C 3 s( 0.36%)p99.99( 56.66%)d99.99( 42.99%) 0.0000 -0.0100 -0.0151 0.0339 0.0457 -0.0046 0.0986 -0.2348 -0.6256 -0.0066 0.0877 0.2370 0.1569 -0.0021 -0.1073 0.1011 0.0053 0.1735 0.0688 0.1448 -0.0952 0.2941 -0.0633 0.2246 0.3982 -0.2128 -0.1424 113. (0.00035) RY ( 8) C 3 s( 5.56%)p12.27( 68.23%)d 4.71( 26.21%) 0.0000 -0.0018 0.2267 -0.0409 -0.0502 -0.0040 -0.1076 -0.3101 -0.3381 0.0021 -0.1020 -0.2963 0.1144 0.0032 0.4577 -0.3715 -0.0370 -0.1247 -0.0850 -0.0710 -0.1072 -0.3646 0.2852 0.0203 0.0295 -0.0851 0.0006 114. (0.00035) RY ( 9) C 3 s( 5.44%)p13.38( 72.85%)d 3.99( 21.70%) 0.0000 0.0011 0.1997 -0.0894 -0.0811 -0.0064 -0.0758 -0.2314 -0.2390 0.0048 -0.0249 -0.4120 0.0198 -0.0115 -0.6505 -0.0086 0.1341 -0.2363 -0.1021 0.1277 0.0509 0.0376 -0.1417 -0.1258 -0.3066 -0.0115 -0.0183 115. (0.00019) RY (10) C 3 s( 41.01%)p 0.72( 29.73%)d 0.71( 29.26%) 0.0000 -0.0032 0.3315 0.5376 -0.1061 -0.0026 -0.0668 0.1919 0.1216 -0.0058 0.0021 -0.3135 0.1165 0.0066 0.1047 0.3317 -0.0912 -0.2510 0.1813 -0.0044 0.0641 -0.0377 -0.1922 0.1279 0.2124 -0.2794 -0.1211 116. (0.00014) RY (11) C 3 s( 3.45%)p14.82( 51.13%)d13.16( 45.42%) 0.0000 0.0001 -0.0595 0.1659 0.0588 0.0153 -0.2125 -0.3864 0.3609 -0.0055 0.0440 -0.0567 -0.1191 -0.0092 -0.2076 -0.2755 0.2189 0.1368 0.4910 0.0238 -0.1394 -0.0012 0.1445 0.3843 0.0641 0.0122 -0.0394 117. (0.00008) RY (12) C 3 s( 23.87%)p 1.23( 29.37%)d 1.96( 46.76%) 118. (0.00005) RY (13) C 3 s( 38.44%)p 0.73( 28.14%)d 0.87( 33.42%) 119. (0.00004) RY (14) C 3 s( 7.76%)p 2.16( 16.73%)d 9.73( 75.51%) 120. (0.00003) RY (15) C 3 s( 10.75%)p 4.79( 51.51%)d 3.51( 37.74%) 121. (0.00002) RY (16) C 3 s( 9.19%)p 6.32( 58.05%)d 3.57( 32.76%) 122. (0.00001) RY (17) C 3 s( 8.14%)p 5.79( 47.17%)d 5.49( 44.69%) 123. (0.00001) RY (18) C 3 s( 43.85%)p 0.55( 24.23%)d 0.73( 31.93%) 124. (0.00000) RY (19) C 3 s( 26.41%)p 0.64( 17.03%)d 2.14( 56.56%) 125. (0.00000) RY (20) C 3 s( 1.74%)p 8.20( 14.26%)d48.29( 84.00%) 126. (0.00000) RY (21) C 3 s( 13.24%)p 0.71( 9.39%)d 5.84( 77.37%) 127. (0.00000) RY (22) C 3 s( 0.33%)p99.99( 92.00%)d23.02( 7.67%) 128. (0.00501) RY ( 1) C 4 s( 0.52%)p99.99( 93.68%)d11.24( 5.80%) 0.0000 0.0480 0.0168 0.0443 -0.0248 0.0305 -0.8500 -0.0981 0.0292 0.0295 -0.4467 0.0080 0.0101 -0.0048 0.0469 -0.0012 0.0019 0.1507 0.0020 -0.0722 -0.0160 0.0174 0.0062 -0.0172 0.1673 -0.0347 -0.0027 129. (0.00346) RY ( 2) C 4 s( 13.45%)p 3.61( 48.57%)d 2.82( 37.98%) 0.0000 0.0031 0.3405 -0.1359 -0.0044 -0.0010 -0.2328 -0.2939 -0.0686 0.0131 0.5398 -0.2048 0.0516 -0.0150 -0.0455 0.0435 0.0057 0.3002 -0.2152 -0.2968 0.0079 0.0414 0.0249 0.1255 -0.2131 0.2736 0.1300 130. (0.00233) RY ( 3) C 4 s( 0.48%)p23.81( 11.45%)d99.99( 88.07%) 0.0000 0.0027 0.0459 0.0482 -0.0194 0.0021 -0.0867 -0.0808 0.0008 0.0093 0.0455 -0.2721 -0.0105 0.0162 -0.1185 -0.0989 0.0069 0.1791 -0.1774 0.8809 -0.0348 -0.1507 0.0150 0.0751 -0.0969 0.0254 0.0370 131. (0.00194) RY ( 4) C 4 s( 16.93%)p 3.06( 51.79%)d 1.85( 31.28%) 0.0000 0.0206 0.4092 0.0273 -0.0270 0.0327 0.3028 -0.2044 0.1107 0.0025 -0.5877 0.0614 0.1342 0.0008 0.0596 -0.0098 -0.0163 0.1914 0.1798 -0.0228 -0.0222 -0.0105 -0.0104 0.0976 -0.3780 0.2739 0.1229 132. (0.00075) RY ( 5) C 4 s( 2.09%)p 5.22( 10.89%)d41.69( 87.02%) 0.0000 0.0006 0.1421 -0.0195 -0.0177 0.0005 -0.0391 0.0201 0.0345 0.0000 0.1083 0.2218 -0.0095 0.0021 0.1314 0.1648 -0.0187 -0.0188 0.1064 -0.0246 -0.1598 -0.8697 0.1963 -0.1226 0.1147 0.0712 0.0647 133. (0.00065) RY ( 6) C 4 s( 28.44%)p 0.20( 5.65%)d 2.32( 65.91%) 0.0000 -0.0062 0.4529 0.2670 0.0892 0.0085 0.0762 -0.0470 -0.0281 0.0101 -0.0248 -0.0127 0.0680 -0.0042 -0.1998 0.0014 0.0469 -0.1280 -0.2358 0.0291 0.0475 0.1339 0.0040 -0.6804 0.3097 0.0570 0.0632 134. (0.00048) RY ( 7) C 4 s( 5.40%)p10.30( 55.61%)d 7.22( 38.99%) 0.0000 0.0067 0.1344 0.1841 -0.0446 -0.0018 -0.0598 0.1781 0.2618 -0.0020 0.2731 0.3458 -0.2392 0.0030 0.3929 -0.2098 -0.0500 0.2299 0.3111 0.1777 -0.1219 0.2613 -0.1225 -0.0190 0.1801 0.2271 0.1618 135. (0.00041) RY ( 8) C 4 s( 1.67%)p44.45( 74.18%)d14.47( 24.15%) 0.0000 0.0038 0.1017 -0.0732 -0.0310 -0.0083 -0.0435 0.1944 -0.0148 -0.0007 0.0651 0.3670 0.0954 -0.0085 -0.7263 0.0873 0.1369 0.1981 0.2801 0.0587 0.2227 0.0282 0.0656 0.2028 0.1452 0.0535 0.0242 136. (0.00035) RY ( 9) C 4 s( 20.83%)p 2.85( 59.31%)d 0.95( 19.85%) 0.0000 0.0038 -0.2486 0.3818 0.0277 0.0084 -0.0283 -0.0931 0.3146 -0.0022 0.0003 -0.2938 -0.5451 -0.0002 -0.2333 0.2126 0.0395 -0.0080 0.1943 -0.1095 0.1927 -0.0887 0.0401 -0.1448 -0.2042 0.1894 0.0600 137. (0.00018) RY (10) C 4 s( 26.60%)p 1.52( 40.42%)d 1.24( 32.98%) 0.0000 -0.0063 0.2798 0.3637 -0.2353 -0.0045 0.0187 0.4346 0.2128 0.0096 0.0104 -0.0795 0.0925 0.0080 0.1573 0.3389 -0.1223 0.1588 -0.2680 -0.0522 0.2168 0.0093 0.1200 0.2377 -0.0485 -0.3112 -0.1130 138. (0.00010) RY (11) C 4 s( 13.43%)p 2.08( 27.94%)d 4.37( 58.63%) 0.0000 0.0008 0.3456 -0.1216 0.0067 0.0093 -0.2282 0.1459 0.1880 0.0043 0.0726 0.1862 -0.2492 -0.0059 -0.1306 -0.1501 0.1699 -0.5035 -0.0376 0.0459 -0.2337 0.0504 0.0211 0.0209 -0.4694 -0.1801 -0.1361 139. (0.00006) RY (12) C 4 s( 50.97%)p 0.57( 28.84%)d 0.40( 20.19%) 140. (0.00005) RY (13) C 4 s( 7.31%)p10.16( 74.21%)d 2.53( 18.49%) 141. (0.00003) RY (14) C 4 s( 9.05%)p 3.27( 29.56%)d 6.78( 61.39%) 142. (0.00003) RY (15) C 4 s( 2.45%)p 5.86( 14.35%)d33.97( 83.20%) 143. (0.00001) RY (16) C 4 s( 1.17%)p58.55( 68.37%)d26.08( 30.46%) 144. (0.00001) RY (17) C 4 s( 17.04%)p 2.19( 37.33%)d 2.68( 45.63%) 145. (0.00000) RY (18) C 4 s( 21.78%)p 1.91( 41.55%)d 1.68( 36.67%) 146. (0.00000) RY (19) C 4 s( 38.95%)p 0.19( 7.52%)d 1.37( 53.53%) 147. (0.00000) RY (20) C 4 s( 0.36%)p99.99( 88.55%)d30.98( 11.09%) 148. (0.00000) RY (21) C 4 s( 0.33%)p60.35( 19.91%)d99.99( 79.76%) 149. (0.00000) RY (22) C 4 s( 21.13%)p 0.49( 10.31%)d 3.25( 68.57%) 150. (0.00507) RY ( 1) C 5 s( 1.34%)p61.41( 82.51%)d12.02( 16.15%) 0.0000 0.0236 0.1106 -0.0239 -0.0090 -0.0081 -0.4352 0.0262 -0.0099 -0.0266 -0.7937 -0.0352 0.0544 0.0013 0.0058 0.0019 -0.0005 -0.1716 0.2078 -0.0074 0.0022 0.0069 -0.0031 0.2030 -0.2038 -0.0701 0.0336 151. (0.00201) RY ( 2) C 5 s( 0.13%)p99.99( 95.18%)d35.72( 4.69%) 0.0000 0.0039 0.0326 -0.0005 -0.0153 -0.0415 0.8522 0.0860 0.1177 0.0171 -0.4445 -0.0563 -0.0186 0.0024 -0.0270 0.0199 -0.0054 -0.1026 0.1237 -0.0197 -0.0199 0.0325 -0.0031 -0.0722 0.1034 -0.0534 0.0211 152. (0.00097) RY ( 3) C 5 s( 0.58%)p99.99( 95.02%)d 7.57( 4.40%) 0.0000 0.0003 0.0584 -0.0490 0.0004 -0.0006 -0.0213 0.0188 -0.0062 -0.0014 0.0247 -0.0460 0.0005 -0.0182 -0.9577 0.1223 0.1191 -0.0178 0.0066 0.1726 0.1072 0.0115 0.0460 0.0031 -0.0094 -0.0006 -0.0015 153. (0.00067) RY ( 4) C 5 s( 17.12%)p 0.98( 16.86%)d 3.86( 66.02%) 0.0000 -0.0007 0.4071 -0.0738 0.0079 -0.0057 0.0657 0.0762 0.0344 -0.0042 0.1263 -0.0942 0.0442 -0.0155 0.0894 -0.3473 0.0402 -0.2156 0.0425 0.2718 0.3871 -0.6029 0.0444 0.1483 -0.0232 -0.0017 -0.0147 154. (0.00048) RY ( 5) C 5 s( 40.49%)p 0.30( 12.19%)d 1.17( 47.33%) 0.0000 -0.0047 0.6358 -0.0088 -0.0220 -0.0067 0.0755 -0.0146 0.0717 -0.0047 0.2488 0.0099 0.1176 0.0075 0.0086 0.1844 -0.0273 -0.3396 -0.0114 -0.2169 -0.2432 0.3470 -0.0131 0.3403 -0.1231 -0.0073 0.0019 155. (0.00025) RY ( 6) C 5 s( 13.87%)p 3.14( 43.60%)d 3.07( 42.53%) 0.0000 -0.0022 0.2081 0.2870 -0.1143 -0.0137 -0.0449 -0.3692 -0.3682 -0.0028 -0.0232 0.0957 0.3895 -0.0005 0.0044 0.0227 0.0062 -0.2055 0.1632 0.0369 0.0412 0.0115 -0.0250 -0.5474 0.1788 -0.1264 0.0707 156. (0.00018) RY ( 7) C 5 s( 7.02%)p 2.76( 19.37%)d10.49( 73.61%) 0.0000 -0.0173 0.2461 0.0607 -0.0750 -0.0004 0.0176 -0.1714 0.2980 -0.0030 -0.1151 0.2285 0.0738 0.0029 0.0415 0.0501 0.0064 0.4258 -0.4228 0.2281 0.1348 0.0796 -0.1098 0.0046 -0.1039 -0.4935 0.1820 157. (0.00017) RY ( 8) C 5 s( 3.18%)p 2.79( 8.86%)d27.66( 87.96%) 0.0000 0.0062 -0.0958 0.1437 0.0439 0.0012 0.0070 0.0865 -0.0011 0.0033 0.0396 0.0729 -0.0341 0.0114 0.1586 0.2132 0.0476 -0.1785 0.1156 0.6245 0.3175 0.3882 -0.3525 0.1192 0.0560 0.2047 -0.0966 158. (0.00009) RY ( 9) C 5 s( 13.30%)p 4.33( 57.53%)d 2.19( 29.17%) 159. (0.00005) RY (10) C 5 s( 43.40%)p 0.32( 13.87%)d 0.98( 42.73%) 160. (0.00004) RY (11) C 5 s( 13.40%)p 3.95( 52.94%)d 2.51( 33.66%) 161. (0.00002) RY (12) C 5 s( 6.73%)p 7.85( 52.85%)d 6.01( 40.43%) 162. (0.00002) RY (13) C 5 s( 4.52%)p11.87( 53.73%)d 9.23( 41.75%) 163. (0.00002) RY (14) C 5 s( 33.61%)p 0.35( 11.79%)d 1.62( 54.60%) 164. (0.00001) RY (15) C 5 s( 11.08%)p 3.26( 36.11%)d 4.76( 52.81%) 165. (0.00000) RY (16) C 5 s( 6.40%)p 5.50( 35.15%)d 9.14( 58.45%) 166. (0.00000) RY (17) C 5 s( 6.79%)p 7.34( 49.88%)d 6.38( 43.33%) 167. (0.00000) RY (18) C 5 s( 7.75%)p 6.06( 46.95%)d 5.85( 45.30%) 168. (0.00000) RY (19) C 5 s( 46.15%)p 0.23( 10.51%)d 0.94( 43.34%) 169. (0.00000) RY (20) C 5 s( 0.01%)p 1.00( 9.30%)d 9.75( 90.69%) 170. (0.00000) RY (21) C 5 s( 0.76%)p99.99( 78.65%)d27.21( 20.59%) 171. (0.00000) RY (22) C 5 s( 22.55%)p 0.77( 17.37%)d 2.67( 60.08%) 172. (0.00573) RY ( 1) C 6 s( 0.19%)p99.99( 88.38%)d60.18( 11.43%) 0.0000 0.0183 0.0324 0.0225 0.0029 0.0164 0.7579 -0.0167 -0.0141 -0.0191 -0.5538 0.0351 0.0069 -0.0004 -0.0183 0.0004 0.0016 0.1925 -0.2641 0.0005 -0.0025 -0.0022 0.0040 0.0468 -0.0565 -0.0413 0.0197 173. (0.00173) RY ( 2) C 6 s( 0.17%)p99.99( 89.58%)d61.20( 10.26%) 0.0000 -0.0112 0.0343 0.0142 0.0131 -0.0288 0.5774 -0.0143 0.0807 -0.0260 0.7132 -0.2127 0.0116 -0.0003 -0.0122 -0.0044 0.0023 -0.1371 0.0894 -0.0117 0.0016 -0.0010 -0.0011 0.1560 -0.2029 0.0907 -0.0436 174. (0.00106) RY ( 3) C 6 s( 0.17%)p99.99( 73.54%)d99.99( 26.28%) 0.0000 -0.0003 -0.0270 0.0313 0.0059 -0.0002 -0.0203 0.0479 -0.0047 0.0010 -0.0159 -0.0294 -0.0048 -0.0114 -0.8147 -0.2053 0.1596 -0.0129 0.0063 -0.4480 0.0620 0.2284 -0.0751 -0.0051 0.0050 0.0141 -0.0044 175. (0.00078) RY ( 4) C 6 s( 0.06%)p99.99( 10.70%)d99.99( 89.24%) 0.0000 -0.0006 -0.0079 0.0218 0.0097 -0.0006 0.0012 0.0493 -0.0048 0.0003 -0.0068 -0.0083 -0.0044 -0.0055 0.2755 0.1652 0.0339 0.0050 -0.0023 -0.7617 -0.2241 -0.4322 -0.2738 -0.0092 -0.0009 0.0039 0.0016 176. (0.00040) RY ( 5) C 6 s( 11.23%)p 1.63( 18.27%)d 6.28( 70.50%) 0.0000 -0.0090 0.3219 -0.0318 0.0869 -0.0050 -0.0867 0.2420 0.0896 0.0024 0.2722 0.0044 0.1844 0.0001 -0.0108 -0.0174 0.0044 0.7963 -0.2347 0.0016 0.0023 0.0053 0.0037 -0.0200 0.1111 -0.0543 0.0097 177. (0.00028) RY ( 6) C 6 s( 10.25%)p 3.71( 38.04%)d 5.04( 51.71%) 0.0000 0.0078 0.3125 0.0438 -0.0533 0.0100 -0.1611 -0.2506 -0.4340 0.0019 -0.1097 -0.1411 -0.2667 -0.0001 -0.0051 -0.0046 0.0040 0.2193 0.1330 -0.0150 0.0060 -0.0084 0.0005 0.4171 -0.4957 0.1595 -0.0767 178. (0.00020) RY ( 7) C 6 s( 1.30%)p69.02( 89.66%)d 6.96( 9.04%) 0.0000 0.0104 0.0960 0.0559 -0.0234 0.0136 -0.0356 -0.7960 0.3215 0.0045 -0.0033 0.0548 0.3921 -0.0006 -0.0355 0.0093 0.0107 0.1015 0.0165 -0.0406 -0.0186 -0.0195 -0.0155 -0.2231 -0.1217 0.0951 -0.0596 179. (0.00012) RY ( 8) C 6 s( 16.17%)p 0.43( 6.93%)d 4.76( 76.90%) 0.0000 0.0310 -0.0745 0.3833 0.0909 0.0020 -0.0028 0.0340 0.0556 -0.0066 0.0163 0.1285 -0.2145 0.0010 0.0422 -0.0181 -0.0127 0.0340 -0.1835 0.0026 0.0198 0.0354 0.0028 -0.0459 0.2096 0.7665 -0.3144 180. (0.00007) RY ( 9) C 6 s( 2.69%)p11.45( 30.81%)d24.70( 66.50%) 181. (0.00006) RY (10) C 6 s( 11.00%)p 3.78( 41.52%)d 4.32( 47.48%) 182. (0.00004) RY (11) C 6 s( 29.94%)p 1.07( 32.05%)d 1.27( 38.02%) 183. (0.00002) RY (12) C 6 s( 55.18%)p 0.35( 19.32%)d 0.46( 25.49%) 184. (0.00001) RY (13) C 6 s( 34.95%)p 1.06( 36.94%)d 0.80( 28.11%) 185. (0.00001) RY (14) C 6 s( 18.08%)p 2.08( 37.69%)d 2.45( 44.23%) 186. (0.00001) RY (15) C 6 s( 5.71%)p 7.48( 42.72%)d 9.03( 51.56%) 187. (0.00000) RY (16) C 6 s( 12.68%)p 1.81( 22.90%)d 5.08( 64.42%) 188. (0.00000) RY (17) C 6 s( 18.72%)p 2.37( 44.37%)d 1.97( 36.91%) 189. (0.00000) RY (18) C 6 s( 4.30%)p13.96( 60.06%)d 8.29( 35.64%) 190. (0.00000) RY (19) C 6 s( 0.35%)p44.92( 15.78%)d99.99( 83.86%) 191. (0.00000) RY (20) C 6 s( 3.77%)p11.73( 44.21%)d13.80( 52.02%) 192. (0.00000) RY (21) C 6 s( 11.52%)p 3.47( 40.02%)d 4.21( 48.46%) 193. (0.00000) RY (22) C 6 s( 51.75%)p 0.32( 16.64%)d 0.61( 31.61%) 194. (0.00741) RY ( 1) C 7 s( 2.36%)p37.34( 88.22%)d 3.99( 9.42%) 0.0000 -0.0073 0.1518 0.0202 0.0107 -0.0140 -0.8129 -0.0531 0.0283 0.0050 -0.4659 -0.0206 -0.0036 0.0006 0.0087 0.0008 -0.0011 -0.0816 0.0282 0.0011 0.0025 -0.0037 0.0015 0.2036 -0.1953 0.0822 -0.0189 195. (0.00350) RY ( 2) C 7 s( 1.29%)p60.76( 78.34%)d15.80( 20.37%) 0.0000 0.0043 -0.0029 0.1133 0.0061 -0.0003 0.4119 -0.1845 -0.0314 0.0166 -0.7460 0.1432 -0.0323 -0.0007 -0.0200 0.0012 0.0015 -0.3258 0.2469 -0.0134 0.0004 0.0143 0.0004 -0.1260 0.1037 -0.0954 0.0213 196. (0.00078) RY ( 3) C 7 s( 13.12%)p 4.85( 63.66%)d 1.77( 23.22%) 0.0000 0.0048 0.3575 -0.0557 0.0172 0.0085 0.0554 -0.1758 0.0133 -0.0019 0.1436 0.1239 -0.0291 0.0122 0.7357 0.1280 -0.0884 -0.2006 0.0578 0.3780 -0.0905 -0.1590 -0.0319 0.1012 -0.0213 0.0202 0.0128 197. (0.00074) RY ( 4) C 7 s( 19.98%)p 1.91( 38.08%)d 2.10( 41.94%) 0.0000 0.0052 0.4457 -0.0239 0.0217 0.0098 0.0637 -0.1366 0.0177 -0.0012 0.1863 0.1742 -0.0332 0.0011 -0.5366 0.0148 0.0577 -0.2381 0.0607 0.0657 0.1180 -0.3916 -0.3905 0.1751 -0.0583 0.0297 0.0042 198. (0.00068) RY ( 5) C 7 s( 23.14%)p 0.30( 6.89%)d 3.02( 69.97%) 0.0000 0.0045 0.4755 0.0719 0.0128 0.0089 0.0881 -0.0096 0.0063 0.0008 0.1698 0.1255 -0.0275 -0.0107 -0.0540 -0.1115 0.0112 -0.2268 0.0597 -0.3625 -0.0339 0.5298 0.4223 0.2080 -0.0719 0.0633 0.0251 199. (0.00047) RY ( 6) C 7 s( 12.05%)p 3.70( 44.65%)d 3.59( 43.30%) 0.0000 -0.0019 -0.1068 0.3302 0.0066 -0.0017 -0.1835 -0.0480 -0.1962 -0.0096 0.2635 -0.3639 0.4123 0.0001 -0.0049 -0.0001 0.0058 -0.4758 0.3454 -0.0011 0.0087 -0.0004 -0.0184 -0.2881 0.0252 -0.0560 0.0144 200. (0.00042) RY ( 7) C 7 s( 21.02%)p 0.64( 13.48%)d 3.12( 65.49%) 0.0000 0.0043 0.4555 -0.0517 0.0043 0.0014 -0.1314 0.2016 -0.1551 0.0005 -0.0606 0.0093 -0.2211 0.0000 -0.0109 -0.0107 0.0010 0.0993 -0.1265 -0.0114 -0.0031 -0.0029 -0.0089 -0.7768 0.1334 0.0857 -0.0176 201. (0.00029) RY ( 8) C 7 s( 1.14%)p10.21( 11.62%)d76.60( 87.24%) 0.0000 -0.0010 0.0363 0.0995 -0.0134 -0.0006 0.0432 0.1381 -0.0258 0.0022 -0.0264 -0.0296 0.0036 0.0106 0.2577 -0.1542 -0.0526 0.0060 -0.0112 -0.7057 -0.3855 -0.4355 -0.1722 0.0556 -0.0556 -0.0003 0.0123 202. (0.00023) RY ( 9) C 7 s( 19.86%)p 2.39( 47.42%)d 1.65( 32.72%) 0.0000 -0.0084 0.2913 0.3336 -0.0492 0.0003 0.1092 -0.2055 -0.0371 0.0126 -0.1165 -0.6276 -0.1017 -0.0001 -0.0134 0.0218 0.0016 0.1708 -0.3588 0.0524 0.0297 0.0020 -0.0167 0.1730 0.1071 -0.3309 0.1203 203. (0.00018) RY (10) C 7 s( 4.22%)p15.61( 65.86%)d 7.09( 29.92%) 0.0000 -0.0122 0.0852 0.1735 -0.0684 -0.0055 0.1246 0.7254 -0.3142 0.0038 -0.0932 0.0552 0.0237 -0.0003 0.0232 0.0726 0.0024 0.0052 0.0718 0.1870 0.0889 0.0071 -0.0445 0.1569 -0.3992 -0.2452 0.0713 204. (0.00010) RY (11) C 7 s( 12.07%)p 2.04( 24.58%)d 5.25( 63.34%) 205. (0.00008) RY (12) C 7 s( 5.10%)p 9.57( 48.81%)d 9.04( 46.09%) 206. (0.00003) RY (13) C 7 s( 24.20%)p 1.44( 34.74%)d 1.70( 41.06%) 207. (0.00002) RY (14) C 7 s( 3.60%)p 4.12( 14.82%)d22.68( 81.59%) 208. (0.00001) RY (15) C 7 s( 11.00%)p 2.43( 26.69%)d 5.67( 62.32%) 209. (0.00001) RY (16) C 7 s( 7.31%)p10.29( 75.21%)d 2.39( 17.48%) 210. (0.00000) RY (17) C 7 s( 24.64%)p 1.56( 38.35%)d 1.50( 37.01%) 211. (0.00000) RY (18) C 7 s( 12.45%)p 3.04( 37.90%)d 3.99( 49.65%) 212. (0.00000) RY (19) C 7 s( 41.58%)p 0.08( 3.51%)d 1.32( 54.90%) 213. (0.00000) RY (20) C 7 s( 2.48%)p 5.35( 13.25%)d33.99( 84.27%) 214. (0.00000) RY (21) C 7 s( 0.02%)p99.99( 90.99%)d99.99( 8.99%) 215. (0.00000) RY (22) C 7 s( 37.49%)p 0.88( 33.02%)d 0.79( 29.48%) 216. (0.00506) RY ( 1) C 8 s( 0.18%)p99.99( 89.28%)d57.78( 10.54%) 0.0000 0.0272 0.0280 -0.0173 0.0029 -0.5542 -0.0035 -0.0338 0.0245 -0.7636 -0.0116 -0.0204 0.0028 -0.0162 0.0014 -0.0010 -0.1010 0.1281 -0.0161 0.0010 -0.0044 0.0066 0.1781 -0.2136 -0.0298 0.0149 217. (0.00397) RY ( 2) C 8 s( 1.41%)p65.82( 92.82%)d 4.09( 5.77%) 0.0000 -0.0127 0.1180 0.0052 -0.0365 -0.8003 -0.0476 0.0281 0.0029 0.5298 -0.0446 0.0206 0.0022 0.0168 0.0058 -0.0023 0.1770 -0.1588 -0.0134 -0.0100 -0.0043 0.0069 -0.0145 -0.0023 0.0217 -0.0086 218. (0.00110) RY ( 3) C 8 s( 0.72%)p99.99( 83.57%)d21.68( 15.70%) 0.0000 -0.0025 0.0850 -0.0028 0.0012 0.0142 -0.0833 -0.0008 -0.0005 0.0167 -0.0078 -0.0117 0.0164 -0.9031 -0.1058 -0.0326 -0.0004 0.0064 -0.3116 -0.1614 0.0981 0.1459 -0.0086 0.0155 -0.0449 0.0257 219. (0.00054) RY ( 4) C 8 s( 44.69%)p 0.35( 15.83%)d 0.88( 39.48%) 0.0000 -0.0109 0.6680 -0.0221 -0.0040 0.1523 -0.1328 -0.1390 0.0061 0.0560 0.2211 -0.0639 0.0072 0.1711 0.1106 -0.0202 0.1414 -0.0032 -0.2445 -0.0819 -0.1384 0.0792 0.4349 -0.1412 -0.2520 0.1018 220. (0.00046) RY ( 5) C 8 s( 3.08%)p 6.64( 20.47%)d24.79( 76.44%) 0.0000 -0.0010 0.1753 0.0105 -0.0070 0.0359 0.2533 0.0317 0.0024 0.1081 0.1187 -0.0490 -0.0177 -0.2565 -0.2072 0.0319 -0.0699 -0.0269 0.6196 0.2690 0.2759 -0.2121 0.3888 -0.1717 0.0198 -0.0215 221. (0.00037) RY ( 6) C 8 s( 0.79%)p63.13( 49.78%)d62.68( 49.43%) 0.0000 0.0027 0.0646 -0.0608 0.0058 0.0209 -0.5021 -0.4270 0.0053 -0.1737 0.0618 0.1382 -0.0070 -0.0823 -0.0512 0.0193 0.4963 -0.0577 0.3157 0.1591 0.0757 -0.1007 -0.2725 0.1378 -0.0892 0.0503 222. (0.00022) RY ( 7) C 8 s( 1.42%)p24.42( 34.78%)d44.80( 63.80%) 0.0000 -0.0195 0.1044 -0.0544 0.0014 -0.0422 -0.2917 0.3631 -0.0077 0.0147 -0.1099 -0.2203 0.0032 -0.1316 0.2243 -0.0235 -0.3150 0.0519 0.1785 0.4088 -0.3366 -0.0194 -0.1254 0.1915 -0.3954 0.1210 223. (0.00019) RY ( 8) C 8 s( 1.92%)p14.33( 27.58%)d36.63( 70.49%) 0.0000 -0.0171 0.1326 -0.0369 0.0025 -0.0374 -0.1455 0.2772 -0.0026 -0.0275 0.0612 -0.1242 -0.0091 0.1954 -0.3429 0.0251 -0.1335 0.0760 0.0436 -0.4112 0.5355 -0.0822 -0.2057 0.1421 -0.3673 0.1393 224. (0.00017) RY ( 9) C 8 s( 14.27%)p 2.82( 40.24%)d 3.19( 45.49%) 0.0000 0.0025 0.3608 0.1119 0.0161 0.0069 0.5867 0.1131 0.0097 -0.1721 0.0876 -0.0526 0.0016 -0.0472 0.0510 -0.0105 0.2450 -0.2281 0.0203 0.0756 -0.0915 0.0195 -0.5531 -0.0791 -0.1134 0.0545 225. (0.00008) RY (10) C 8 s( 14.62%)p 1.46( 21.30%)d 4.38( 64.08%) 226. (0.00006) RY (11) C 8 s( 1.06%)p77.65( 82.61%)d15.35( 16.33%) 227. (0.00005) RY (12) C 8 s( 13.60%)p 4.46( 60.59%)d 1.90( 25.81%) 228. (0.00003) RY (13) C 8 s( 8.73%)p 6.15( 53.65%)d 4.31( 37.62%) 229. (0.00002) RY (14) C 8 s( 1.70%)p17.92( 30.42%)d39.97( 67.88%) 230. (0.00001) RY (15) C 8 s( 1.53%)p17.74( 27.17%)d46.54( 71.29%) 231. (0.00001) RY (16) C 8 s( 1.08%)p54.96( 59.34%)d36.66( 39.58%) 232. (0.00000) RY (17) C 8 s( 73.12%)p 0.05( 3.74%)d 0.32( 23.14%) 233. (0.00000) RY (18) C 8 s( 7.11%)p 3.53( 25.07%)d 9.54( 67.82%) 234. (0.00000) RY (19) C 8 s( 0.01%)p99.99( 73.49%)d99.99( 26.50%) 235. (0.00000) RY (20) C 8 s( 0.08%)p48.01( 3.69%)d99.99( 96.23%) 236. (0.00000) RY (21) C 8 s( 9.18%)p 0.51( 4.70%)d 9.38( 86.12%) 237. (0.00150) RY ( 1) H 9 s( 99.11%)p 0.01( 0.89%) 0.0031 0.9955 -0.0028 -0.0919 -0.0212 0.0030 238. (0.00032) RY ( 2) H 9 s( 63.12%)p 0.58( 36.88%) -0.0143 0.0261 0.7939 0.1214 0.5946 0.0209 239. (0.00008) RY ( 3) H 9 s( 0.01%)p 1.00( 99.99%) 240. (0.00006) RY ( 4) H 9 s( 2.76%)p35.28( 97.24%) 241. (0.00004) RY ( 5) H 9 s( 35.07%)p 1.85( 64.93%) 242. (0.01125) RY ( 1) C 10 s( 18.17%)p 4.49( 81.49%)d 0.02( 0.34%) 0.0000 0.0572 0.4219 0.0116 -0.0151 -0.0392 0.4021 -0.0084 0.0170 -0.0654 0.8032 0.0285 0.0324 0.0001 0.0022 0.0001 -0.0001 0.0428 0.0038 0.0017 0.0008 0.0005 0.0004 -0.0216 -0.0324 -0.0031 -0.0081 243. (0.00425) RY ( 2) C 10 s( 33.19%)p 0.46( 15.41%)d 1.55( 51.40%) 0.0000 0.0003 0.5715 0.0722 -0.0049 0.0324 0.0388 -0.0771 -0.0943 -0.0474 -0.3239 0.1436 0.0948 -0.0009 -0.0027 0.0000 0.0014 -0.3768 0.2509 0.0004 0.0007 0.0042 -0.0046 -0.5498 0.0566 0.0482 0.0343 244. (0.00190) RY ( 3) C 10 s( 4.68%)p15.24( 71.32%)d 5.13( 24.00%) 0.0000 0.0115 0.2122 -0.0398 -0.0085 -0.0119 0.6651 0.1111 0.0596 -0.0352 -0.4531 -0.1566 0.1535 -0.0003 -0.0163 0.0021 0.0013 0.1954 0.1387 -0.0014 0.0024 -0.0027 0.0008 0.4122 -0.1091 0.0252 0.0075 245. (0.00158) RY ( 4) C 10 s( 0.01%)p71.82( 0.81%)d99.99( 99.18%) 0.0000 -0.0001 -0.0033 0.0094 0.0035 0.0006 0.0025 0.0060 -0.0020 -0.0003 -0.0008 0.0039 0.0017 0.0392 0.0191 0.0768 -0.0137 -0.0083 0.0008 0.6857 0.1845 0.6542 0.2437 0.0094 0.0101 -0.0047 -0.0008 246. (0.00030) RY ( 5) C 10 s( 5.85%)p 5.53( 32.39%)d10.55( 61.76%) 0.0000 -0.0109 0.1834 0.1385 -0.0748 -0.0080 -0.1545 0.2998 -0.4397 -0.0065 0.0141 0.0616 0.0093 -0.0028 -0.0998 0.0417 0.0302 -0.0602 0.1099 -0.0452 -0.0119 0.0171 0.0314 0.3298 0.4879 -0.3781 -0.3295 247. (0.00028) RY ( 6) C 10 s( 0.63%)p99.99( 83.63%)d24.89( 15.73%) 0.0000 -0.0019 0.0578 -0.0270 -0.0474 -0.0008 -0.0498 0.0171 -0.0496 -0.0006 -0.0084 -0.0013 -0.0193 0.0227 0.8341 -0.2978 -0.2139 0.0683 0.0755 0.2283 -0.0191 -0.1329 -0.2587 0.0405 0.0402 -0.0632 -0.0513 248. (0.00023) RY ( 7) C 10 s( 0.50%)p15.06( 7.54%)d99.99( 91.96%) 0.0000 0.0001 0.0546 0.0214 0.0396 -0.0021 0.0714 0.0341 -0.0276 -0.0206 -0.0180 -0.1450 0.1933 0.0020 0.0882 -0.0325 -0.0199 -0.6233 -0.6422 0.0133 -0.0109 -0.0140 -0.0212 0.2407 0.1199 0.1564 0.1447 249. (0.00017) RY ( 8) C 10 s( 27.99%)p 1.25( 34.90%)d 1.33( 37.11%) 0.0000 -0.0036 0.5121 0.0634 0.1168 -0.0053 -0.5243 0.0580 0.1675 -0.0169 0.0007 -0.1978 -0.0403 -0.0009 -0.0367 0.0169 0.0076 0.2279 0.0732 -0.0039 0.0046 0.0034 0.0094 0.3349 0.0177 0.3285 0.3053 250. (0.00004) RY ( 9) C 10 s( 3.28%)p 5.00( 16.41%)d24.47( 80.31%) 251. (0.00003) RY (10) C 10 s( 43.91%)p 0.60( 26.40%)d 0.68( 29.69%) 252. (0.00001) RY (11) C 10 s( 43.28%)p 0.99( 42.90%)d 0.32( 13.83%) 253. (0.00001) RY (12) C 10 s( 12.32%)p 2.66( 32.78%)d 4.46( 54.90%) 254. (0.00000) RY (13) C 10 s( 32.96%)p 1.26( 41.43%)d 0.78( 25.61%) 255. (0.00000) RY (14) C 10 s( 19.13%)p 3.37( 64.53%)d 0.85( 16.34%) 256. (0.00000) RY (15) C 10 s( 1.32%)p27.31( 35.91%)d47.73( 62.77%) 257. (0.00000) RY (16) C 10 s( 3.94%)p22.37( 88.09%)d 2.02( 7.97%) 258. (0.00000) RY (17) C 10 s( 0.12%)p99.99( 49.15%)d99.99( 50.73%) 259. (0.00000) RY (18) C 10 s( 0.01%)p 1.00( 2.83%)d34.38( 97.16%) 260. (0.00000) RY (19) C 10 s( 0.27%)p99.99( 49.78%)d99.99( 49.94%) 261. (0.00000) RY (20) C 10 s( 20.02%)p 2.53( 50.63%)d 1.47( 29.34%) 262. (0.00000) RY (21) C 10 s( 21.68%)p 2.08( 45.01%)d 1.54( 33.31%) 263. (0.00000) RY (22) C 10 s( 6.51%)p 4.21( 27.36%)d10.16( 66.13%) 264. (0.00377) RY ( 1) O 11 s( 0.02%)p99.99( 98.47%)d81.41( 1.51%) 0.0000 -0.0003 0.0008 0.0133 -0.0027 -0.0168 0.9204 0.0137 -0.0083 0.0052 -0.3610 -0.0807 -0.0072 0.0002 -0.0128 -0.0001 0.0001 -0.0084 -0.0688 0.0005 0.0002 -0.0002 0.0014 0.0316 -0.0909 0.0310 -0.0066 265. (0.00091) RY ( 2) O 11 s( 0.01%)p99.99( 97.76%)d99.99( 2.22%) 0.0000 0.0000 0.0114 0.0011 0.0014 0.0001 0.0131 -0.0051 -0.0011 0.0001 -0.0026 0.0037 0.0002 0.0144 0.9848 -0.0844 0.0152 0.0028 -0.0007 -0.1124 -0.0235 0.0434 -0.0846 -0.0013 -0.0004 0.0016 0.0000 266. (0.00040) RY ( 3) O 11 s( 28.69%)p 2.43( 69.64%)d 0.06( 1.67%) 0.0000 0.0010 0.5354 -0.0148 0.0045 0.0020 -0.1108 0.3575 0.0352 0.0122 -0.3878 0.6335 0.0570 0.0000 -0.0059 0.0001 -0.0003 -0.0370 -0.0898 0.0013 0.0001 -0.0007 0.0009 0.0722 0.0028 0.0120 0.0437 267. (0.00008) RY ( 4) O 11 s( 18.41%)p 1.07( 19.73%)d 3.36( 61.86%) 268. (0.00003) RY ( 5) O 11 s( 37.79%)p 0.55( 20.95%)d 1.09( 41.26%) 269. (0.00001) RY ( 6) O 11 s( 0.46%)p99.99( 46.57%)d99.99( 52.97%) 270. (0.00001) RY ( 7) O 11 s( 3.65%)p13.65( 49.82%)d12.74( 46.53%) 271. (0.00001) RY ( 8) O 11 s( 34.66%)p 1.55( 53.83%)d 0.33( 11.52%) 272. (0.00000) RY ( 9) O 11 s( 36.95%)p 1.42( 52.52%)d 0.28( 10.53%) 273. (0.00000) RY (10) O 11 s( 2.53%)p21.26( 53.72%)d17.32( 43.76%) 274. (0.00000) RY (11) O 11 s( 25.56%)p 1.97( 50.35%)d 0.94( 24.09%) 275. (0.00000) RY (12) O 11 s( 66.28%)p 0.12( 7.70%)d 0.39( 26.02%) 276. (0.00000) RY (13) O 11 s( 0.15%)p99.99( 81.03%)d99.99( 18.82%) 277. (0.00000) RY (14) O 11 s( 8.66%)p 2.24( 19.36%)d 8.31( 71.98%) 278. (0.00000) RY (15) O 11 s( 4.62%)p13.39( 61.80%)d 7.27( 33.58%) 279. (0.00000) RY (16) O 11 s( 0.03%)p 9.32( 0.26%)d99.99( 99.71%) 280. (0.00000) RY (17) O 11 s( 0.58%)p27.74( 15.96%)d99.99( 83.46%) 281. (0.00000) RY (18) O 11 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 282. (0.00000) RY (19) O 11 s( 18.37%)p 2.91( 53.39%)d 1.54( 28.25%) 283. (0.00000) RY (20) O 11 s( 2.63%)p 4.46( 11.73%)d32.59( 85.64%) 284. (0.00000) RY (21) O 11 s( 6.48%)p 5.09( 33.01%)d 9.34( 60.51%) 285. (0.00000) RY (22) O 11 s( 3.50%)p 0.86( 3.00%)d26.71( 93.50%) 286. (0.00192) RY ( 1) H 12 s( 97.81%)p 0.02( 2.19%) 0.0047 0.9890 0.0056 0.1465 -0.0199 -0.0024 287. (0.00016) RY ( 2) H 12 s( 22.09%)p 3.53( 77.91%) -0.0256 -0.1111 0.4560 0.6522 -0.5947 -0.0088 288. (0.00005) RY ( 3) H 12 s( 70.77%)p 0.41( 29.23%) 289. (0.00003) RY ( 4) H 12 s( 0.00%)p 1.00(100.00%) 290. (0.00003) RY ( 5) H 12 s( 9.40%)p 9.63( 90.60%) 291. (0.00077) RY ( 1) H 13 s( 98.95%)p 0.01( 1.05%) 0.0039 0.9946 -0.0164 -0.0331 0.0971 -0.0027 292. (0.00029) RY ( 2) H 13 s( 68.75%)p 0.45( 31.25%) -0.0134 0.0653 0.8265 0.3953 -0.3951 -0.0113 293. (0.00009) RY ( 3) H 13 s( 0.00%)p 1.00(100.00%) 294. (0.00005) RY ( 4) H 13 s( 3.51%)p27.45( 96.49%) 295. (0.00003) RY ( 5) H 13 s( 28.85%)p 2.47( 71.15%) 296. (0.00109) RY ( 1) H 14 s( 95.88%)p 0.04( 4.12%) 0.0057 0.9789 -0.0210 0.0340 0.2002 0.0015 297. (0.00024) RY ( 2) H 14 s( 64.48%)p 0.55( 35.52%) -0.0145 0.1381 0.7909 -0.2181 -0.5547 0.0013 298. (0.00010) RY ( 3) H 14 s( 0.01%)p 1.00( 99.99%) 299. (0.00005) RY ( 4) H 14 s( 0.31%)p99.99( 99.69%) 300. (0.00003) RY ( 5) H 14 s( 39.40%)p 1.54( 60.60%) 301. (0.00294) RY ( 1) O 15 s( 0.67%)p99.99( 97.55%)d 2.65( 1.78%) 0.0000 0.0008 0.0801 -0.0172 0.0023 -0.0014 -0.1914 0.1094 -0.0037 0.0042 -0.2380 0.0387 -0.0069 0.0016 -0.9138 -0.1815 -0.0255 -0.0076 -0.0226 -0.0780 -0.0554 -0.0350 -0.0320 -0.0078 -0.0057 0.0758 0.0025 302. (0.00196) RY ( 2) O 15 s( 11.72%)p 7.24( 84.89%)d 0.29( 3.40%) 0.0000 0.0089 0.3367 0.0611 -0.0027 -0.0065 0.4337 0.0133 -0.0185 -0.0165 0.7704 0.0398 -0.0090 0.0018 -0.2487 -0.0534 -0.0014 0.1007 0.1424 -0.0293 -0.0255 0.0055 -0.0120 -0.0354 0.0166 0.0035 0.0177 303. (0.00062) RY ( 3) O 15 s( 1.74%)p43.99( 76.47%)d12.54( 21.79%) 0.0000 0.0126 0.0830 0.1016 -0.0045 -0.0181 -0.1397 0.7991 0.0161 0.0058 0.0279 0.1654 0.0132 0.0056 0.1812 -0.2118 -0.0038 0.0345 0.1030 0.1906 0.0320 0.0098 -0.0579 -0.2434 0.0197 0.3215 -0.0480 304. (0.00040) RY ( 4) O 15 s( 8.66%)p 9.96( 86.32%)d 0.58( 5.02%) 0.0000 0.0079 0.0217 0.2933 0.0097 0.0247 0.6114 0.0536 0.0494 -0.0193 -0.4237 0.5411 0.0721 -0.0009 0.0015 0.0730 -0.0134 0.1377 0.0209 -0.1323 -0.0580 -0.0215 0.0558 0.0626 -0.0114 -0.0383 0.0286 305. (0.00032) RY ( 5) O 15 s( 14.32%)p 5.46( 78.18%)d 0.52( 7.50%) 0.0000 -0.0005 0.3746 0.0532 0.0082 -0.0033 -0.5259 -0.2296 -0.0387 0.0055 0.1302 0.6434 -0.0361 -0.0007 0.0881 0.1041 0.0065 0.0110 -0.0367 -0.0703 -0.0205 -0.0465 0.0768 -0.0395 0.2330 -0.0649 0.0073 306. (0.00024) RY ( 6) O 15 s( 5.42%)p 9.20( 49.90%)d 8.24( 44.68%) 0.0000 0.0010 0.2281 -0.0465 0.0063 0.0106 0.0685 -0.2780 0.0024 -0.0050 -0.1464 0.0190 -0.0223 0.0161 0.0812 -0.6226 0.0097 0.2732 -0.0657 0.5291 0.1617 -0.0068 -0.2070 0.0936 0.0100 -0.0693 0.0716 307. (0.00015) RY ( 7) O 15 s( 16.20%)p 0.12( 2.00%)d 5.05( 81.80%) 0.0000 -0.0142 0.0742 0.3952 -0.0096 -0.0121 0.0146 0.0223 0.0392 -0.0159 0.0024 -0.0222 0.1082 0.0026 -0.0248 -0.0669 -0.0085 -0.7756 0.1781 0.2413 0.0761 -0.1636 -0.0706 0.1519 0.0634 -0.2232 0.1092 308. (0.00005) RY ( 8) O 15 s( 44.50%)p 0.37( 16.63%)d 0.87( 38.87%) 309. (0.00004) RY ( 9) O 15 s( 15.68%)p 1.43( 22.44%)d 3.95( 61.88%) 310. (0.00003) RY (10) O 15 s( 18.51%)p 0.65( 12.06%)d 3.75( 69.43%) 311. (0.00002) RY (11) O 15 s( 17.59%)p 1.11( 19.56%)d 3.57( 62.85%) 312. (0.00001) RY (12) O 15 s( 3.10%)p12.71( 39.36%)d18.58( 57.54%) 313. (0.00001) RY (13) O 15 s( 12.77%)p 2.52( 32.23%)d 4.31( 55.00%) 314. (0.00000) RY (14) O 15 s( 3.72%)p10.64( 39.61%)d15.22( 56.67%) 315. (0.00000) RY (15) O 15 s( 7.91%)p 8.87( 70.13%)d 2.78( 21.97%) 316. (0.00000) RY (16) O 15 s( 3.44%)p19.45( 66.95%)d 8.60( 29.60%) 317. (0.00000) RY (17) O 15 s( 62.74%)p 0.31( 19.28%)d 0.29( 17.98%) 318. (0.00000) RY (18) O 15 s( 4.89%)p 5.71( 27.91%)d13.74( 67.20%) 319. (0.00000) RY (19) O 15 s( 7.61%)p 4.44( 33.79%)d 7.70( 58.59%) 320. (0.00000) RY (20) O 15 s( 4.82%)p 2.26( 10.92%)d17.47( 84.26%) 321. (0.00000) RY (21) O 15 s( 0.18%)p10.15( 1.87%)d99.99( 97.95%) 322. (0.00000) RY (22) O 15 s( 33.82%)p 0.38( 12.83%)d 1.58( 53.35%) 323. (0.00119) RY ( 1) H 16 s( 94.96%)p 0.05( 5.04%) -0.0025 0.9745 -0.0002 -0.0347 0.0233 -0.2205 324. (0.00012) RY ( 2) H 16 s( 5.26%)p18.01( 94.74%) 0.0315 0.2240 -0.0380 0.1345 -0.0541 0.9625 325. (0.00007) RY ( 3) H 16 s( 98.47%)p 0.02( 1.53%) 326. (0.00005) RY ( 4) H 16 s( 0.01%)p99.99( 99.99%) 327. (0.00002) RY ( 5) H 16 s( 1.40%)p70.40( 98.60%) 328. (0.00059) RY ( 1) H 17 s( 96.96%)p 0.03( 3.04%) -0.0028 0.9846 -0.0062 -0.1044 0.0480 0.1313 329. (0.00011) RY ( 2) H 17 s( 10.23%)p 8.77( 89.77%) 0.0283 0.1690 0.2701 0.5435 -0.1892 -0.7526 330. (0.00004) RY ( 3) H 17 s( 91.16%)p 0.10( 8.84%) 331. (0.00003) RY ( 4) H 17 s( 0.05%)p99.99( 99.95%) 332. (0.00001) RY ( 5) H 17 s( 1.69%)p58.07( 98.31%) 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 =============================================================================== 12. LP ( 1) O 2 -- -- 96.2 270.1 -- -- -- -- 13. LP ( 2) O 2 -- -- 170.1 65.5 -- -- -- -- 14. LP ( 1) O 11 -- -- 90.1 242.9 -- -- -- -- 15. LP ( 2) O 11 -- -- 90.7 335.2 -- -- -- -- 16. LP ( 1) O 15 -- -- 94.3 49.3 -- -- -- -- 17. LP ( 2) O 15 -- -- 171.6 256.9 -- -- -- -- 18. BD ( 1) C 1- O 2 98.9 214.2 -- -- -- 81.0 31.3 2.8 19. BD ( 1) C 1- O 15 98.0 105.3 -- -- -- 81.9 288.4 3.1 20. BD ( 1) C 1- H 16 19.6 339.0 17.9 338.8 1.7 -- -- -- 21. BD ( 1) C 1- H 17 131.6 340.5 132.9 340.4 1.3 -- -- -- 22. BD ( 1) O 2- C 3 87.6 140.5 87.3 143.1 2.6 92.2 315.8 4.7 23. BD ( 1) C 3- C 4 89.6 69.6 89.3 70.9 1.3 -- -- -- 24. BD ( 1) C 3- C 8 89.6 191.7 89.6 197.2 5.5 90.5 8.4 3.3 25. BD ( 2) C 3- C 8 89.6 191.7 177.4 140.1 88.8 1.7 349.3 88.8 26. BD ( 1) C 4- C 5 89.2 127.2 89.2 122.2 5.1 90.9 310.4 3.1 27. BD ( 2) C 4- C 5 89.2 127.2 0.8 76.0 88.7 1.8 305.2 89.0 28. BD ( 1) C 4- O 15 91.9 359.1 91.7 3.3 4.2 87.8 176.2 2.8 29. BD ( 1) C 5- C 6 89.4 191.0 89.4 188.8 2.1 90.6 13.1 2.1 32. BD ( 2) C 6- C 7 90.3 249.5 2.0 291.2 88.8 1.2 9.1 89.1 34. BD ( 1) C 7- C 8 91.0 308.0 91.0 306.8 1.3 -- -- -- 35. BD ( 1) C 7- C 10 89.4 188.7 -- -- -- 90.6 6.6 2.1 38. BD ( 2) C 10- O 11 90.1 244.3 3.3 257.7 86.9 1.5 34.6 88.6 39. BD ( 1) C 10- H 12 89.3 123.6 89.3 126.1 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 12. LP ( 1) O 2 41. BD*( 1) C 1- O 15 3.93 0.93 0.054 12. LP ( 1) O 2 43. BD*( 1) C 1- H 17 1.26 1.05 0.033 12. LP ( 1) O 2 45. BD*( 1) C 3- C 4 3.96 1.22 0.062 12. LP ( 1) O 2 62. RY ( 1) C 1 1.73 1.76 0.049 12. LP ( 1) O 2 63. RY ( 2) C 1 0.90 2.18 0.040 12. LP ( 1) O 2 106. RY ( 1) C 3 1.90 2.02 0.055 13. LP ( 2) O 2 41. BD*( 1) C 1- O 15 1.28 0.72 0.027 13. LP ( 2) O 2 42. BD*( 1) C 1- H 16 7.68 0.83 0.071 13. LP ( 2) O 2 43. BD*( 1) C 1- H 17 4.14 0.84 0.053 13. LP ( 2) O 2 47. BD*( 2) C 3- C 8 33.98 0.47 0.113 13. LP ( 2) O 2 108. RY ( 3) C 3 1.22 2.24 0.047 14. LP ( 1) O 11 57. BD*( 1) C 7- C 10 1.04 1.16 0.031 14. LP ( 1) O 11 242. RY ( 1) C 10 10.69 1.82 0.125 15. LP ( 2) O 11 57. BD*( 1) C 7- C 10 22.77 0.85 0.124 15. LP ( 2) O 11 61. BD*( 1) C 10- H 12 28.67 0.76 0.132 15. LP ( 2) O 11 243. RY ( 2) C 10 2.67 2.28 0.070 16. LP ( 1) O 15 40. BD*( 1) C 1- O 2 3.73 0.94 0.053 16. LP ( 1) O 15 43. BD*( 1) C 1- H 17 1.20 1.06 0.032 16. LP ( 1) O 15 45. BD*( 1) C 3- C 4 4.07 1.22 0.063 16. LP ( 1) O 15 62. RY ( 1) C 1 1.77 1.77 0.050 16. LP ( 1) O 15 63. RY ( 2) C 1 0.89 2.18 0.039 16. LP ( 1) O 15 128. RY ( 1) C 4 2.02 1.87 0.055 17. LP ( 2) O 15 40. BD*( 1) C 1- O 2 1.12 0.73 0.026 17. LP ( 2) O 15 42. BD*( 1) C 1- H 16 7.27 0.84 0.070 17. LP ( 2) O 15 43. BD*( 1) C 1- H 17 4.03 0.85 0.052 17. LP ( 2) O 15 49. BD*( 2) C 4- C 5 37.85 0.46 0.118 17. LP ( 2) O 15 65. RY ( 4) C 1 0.84 2.03 0.037 17. LP ( 2) O 15 130. RY ( 3) C 4 1.41 2.18 0.049 18. BD ( 1) C 1- O 2 41. BD*( 1) C 1- O 15 0.67 1.15 0.025 18. BD ( 1) C 1- O 2 45. BD*( 1) C 3- C 4 0.64 1.43 0.027 18. BD ( 1) C 1- O 2 46. BD*( 1) C 3- C 8 4.58 1.48 0.074 18. BD ( 1) C 1- O 2 107. RY ( 2) C 3 1.65 3.25 0.065 19. BD ( 1) C 1- O 15 40. BD*( 1) C 1- O 2 0.67 1.16 0.025 19. BD ( 1) C 1- O 15 45. BD*( 1) C 3- C 4 0.69 1.43 0.028 19. BD ( 1) C 1- O 15 48. BD*( 1) C 4- C 5 4.84 1.47 0.075 19. BD ( 1) C 1- O 15 128. RY ( 1) C 4 0.83 2.08 0.037 19. BD ( 1) C 1- O 15 129. RY ( 2) C 4 1.44 3.15 0.060 20. BD ( 1) C 1- H 16 44. BD*( 1) O 2- C 3 0.73 1.02 0.024 20. BD ( 1) C 1- H 16 50. BD*( 1) C 4- O 15 0.73 1.02 0.024 20. BD ( 1) C 1- H 16 84. RY ( 1) O 2 0.62 1.41 0.026 20. BD ( 1) C 1- H 16 301. RY ( 1) O 15 0.53 1.42 0.025 21. BD ( 1) C 1- H 17 44. BD*( 1) O 2- C 3 1.59 1.02 0.036 21. BD ( 1) C 1- H 17 50. BD*( 1) C 4- O 15 1.51 1.03 0.035 22. BD ( 1) O 2- C 3 41. BD*( 1) C 1- O 15 2.09 1.21 0.045 22. BD ( 1) O 2- C 3 46. BD*( 1) C 3- C 8 1.31 1.54 0.040 22. BD ( 1) O 2- C 3 48. BD*( 1) C 4- C 5 1.96 1.53 0.049 22. BD ( 1) O 2- C 3 50. BD*( 1) C 4- O 15 1.02 1.31 0.033 22. BD ( 1) O 2- C 3 56. BD*( 1) C 7- C 8 0.78 1.49 0.030 22. BD ( 1) O 2- C 3 62. RY ( 1) C 1 0.67 2.04 0.033 23. BD ( 1) C 3- C 4 46. BD*( 1) C 3- C 8 4.25 1.35 0.068 23. BD ( 1) C 3- C 4 48. BD*( 1) C 4- C 5 4.00 1.34 0.065 23. BD ( 1) C 3- C 4 52. BD*( 1) C 5- H 14 2.38 1.19 0.048 23. BD ( 1) C 3- C 4 58. BD*( 1) C 8- H 9 2.50 1.21 0.049 23. BD ( 1) C 3- C 4 67. RY ( 6) C 1 0.51 7.42 0.055 23. BD ( 1) C 3- C 4 85. RY ( 2) O 2 0.98 1.64 0.036 23. BD ( 1) C 3- C 4 150. RY ( 1) C 5 1.68 2.23 0.055 23. BD ( 1) C 3- C 4 151. RY ( 2) C 5 0.69 1.81 0.031 23. BD ( 1) C 3- C 4 155. RY ( 6) C 5 0.53 5.86 0.050 23. BD ( 1) C 3- C 4 163. RY (14) C 5 0.64 4.53 0.048 23. BD ( 1) C 3- C 4 216. RY ( 1) C 8 1.03 2.34 0.044 23. BD ( 1) C 3- C 4 217. RY ( 2) C 8 1.67 1.72 0.048 23. BD ( 1) C 3- C 4 302. RY ( 2) O 15 0.86 1.60 0.033 24. BD ( 1) C 3- C 8 40. BD*( 1) C 1- O 2 1.77 1.03 0.038 24. BD ( 1) C 3- C 8 44. BD*( 1) O 2- C 3 1.36 1.12 0.035 24. BD ( 1) C 3- C 8 45. BD*( 1) C 3- C 4 3.75 1.31 0.062 24. BD ( 1) C 3- C 8 50. BD*( 1) C 4- O 15 1.37 1.13 0.035 24. BD ( 1) C 3- C 8 56. BD*( 1) C 7- C 8 2.73 1.31 0.053 24. BD ( 1) C 3- C 8 57. BD*( 1) C 7- C 10 2.66 1.22 0.051 24. BD ( 1) C 3- C 8 58. BD*( 1) C 8- H 9 1.64 1.21 0.040 24. BD ( 1) C 3- C 8 85. RY ( 2) O 2 0.78 1.64 0.032 24. BD ( 1) C 3- C 8 86. RY ( 3) O 2 0.59 1.62 0.028 24. BD ( 1) C 3- C 8 117. RY (12) C 3 0.74 5.82 0.058 24. BD ( 1) C 3- C 8 121. RY (16) C 3 0.51 3.26 0.036 24. BD ( 1) C 3- C 8 123. RY (18) C 3 0.56 6.33 0.053 24. BD ( 1) C 3- C 8 131. RY ( 4) C 4 2.00 3.02 0.069 24. BD ( 1) C 3- C 8 194. RY ( 1) C 7 2.62 2.09 0.066 24. BD ( 1) C 3- C 8 232. RY (17) C 8 0.54 14.08 0.078 25. BD ( 2) C 3- C 8 49. BD*( 2) C 4- C 5 29.00 0.37 0.092 25. BD ( 2) C 3- C 8 54. BD*( 2) C 6- C 7 25.82 0.38 0.088 25. BD ( 2) C 3- C 8 84. RY ( 1) O 2 1.39 1.13 0.035 25. BD ( 2) C 3- C 8 132. RY ( 5) C 4 0.63 2.36 0.034 25. BD ( 2) C 3- C 8 196. RY ( 3) C 7 0.58 1.21 0.024 26. BD ( 1) C 4- C 5 41. BD*( 1) C 1- O 15 1.78 1.02 0.038 26. BD ( 1) C 4- C 5 44. BD*( 1) O 2- C 3 1.40 1.13 0.035 26. BD ( 1) C 4- C 5 45. BD*( 1) C 3- C 4 3.51 1.31 0.060 26. BD ( 1) C 4- C 5 50. BD*( 1) C 4- O 15 1.20 1.13 0.033 26. BD ( 1) C 4- C 5 51. BD*( 1) C 5- C 6 2.45 1.32 0.051 26. BD ( 1) C 4- C 5 52. BD*( 1) C 5- H 14 1.32 1.20 0.035 26. BD ( 1) C 4- C 5 55. BD*( 1) C 6- H 13 2.40 1.21 0.048 26. BD ( 1) C 4- C 5 109. RY ( 4) C 3 1.43 2.52 0.054 26. BD ( 1) C 4- C 5 114. RY ( 9) C 3 0.52 2.77 0.034 26. BD ( 1) C 4- C 5 172. RY ( 1) C 6 1.62 2.24 0.054 26. BD ( 1) C 4- C 5 173. RY ( 2) C 6 1.37 1.68 0.043 26. BD ( 1) C 4- C 5 302. RY ( 2) O 15 0.53 1.61 0.026 26. BD ( 1) C 4- C 5 303. RY ( 3) O 15 0.52 1.97 0.029 27. BD ( 2) C 4- C 5 47. BD*( 2) C 3- C 8 23.78 0.38 0.085 27. BD ( 2) C 4- C 5 49. BD*( 2) C 4- C 5 0.62 0.37 0.014 27. BD ( 2) C 4- C 5 54. BD*( 2) C 6- C 7 30.07 0.38 0.095 27. BD ( 2) C 4- C 5 110. RY ( 5) C 3 0.64 2.36 0.035 27. BD ( 2) C 4- C 5 174. RY ( 3) C 6 1.73 0.88 0.035 27. BD ( 2) C 4- C 5 301. RY ( 1) O 15 1.26 1.14 0.034 28. BD ( 1) C 4- O 15 40. BD*( 1) C 1- O 2 1.93 1.23 0.043 28. BD ( 1) C 4- O 15 44. BD*( 1) O 2- C 3 1.05 1.32 0.033 28. BD ( 1) C 4- O 15 46. BD*( 1) C 3- C 8 1.89 1.55 0.048 28. BD ( 1) C 4- O 15 48. BD*( 1) C 4- C 5 1.08 1.54 0.036 28. BD ( 1) C 4- O 15 51. BD*( 1) C 5- C 6 0.75 1.52 0.030 28. BD ( 1) C 4- O 15 62. RY ( 1) C 1 0.73 2.05 0.035 28. BD ( 1) C 4- O 15 150. RY ( 1) C 5 0.54 2.43 0.032 29. BD ( 1) C 5- C 6 48. BD*( 1) C 4- C 5 2.73 1.31 0.053 29. BD ( 1) C 5- C 6 50. BD*( 1) C 4- O 15 6.14 1.09 0.073 29. BD ( 1) C 5- C 6 52. BD*( 1) C 5- H 14 1.38 1.16 0.036 29. BD ( 1) C 5- C 6 53. BD*( 1) C 6- C 7 2.54 1.31 0.051 29. BD ( 1) C 5- C 6 55. BD*( 1) C 6- H 13 0.86 1.17 0.028 29. BD ( 1) C 5- C 6 57. BD*( 1) C 7- C 10 3.00 1.18 0.053 29. BD ( 1) C 5- C 6 128. RY ( 1) C 4 1.29 1.92 0.044 29. BD ( 1) C 5- C 6 129. RY ( 2) C 4 0.89 2.99 0.046 29. BD ( 1) C 5- C 6 194. RY ( 1) C 7 0.98 2.06 0.040 29. BD ( 1) C 5- C 6 195. RY ( 2) C 7 1.86 2.25 0.058 30. BD ( 1) C 5- H 14 45. BD*( 1) C 3- C 4 3.95 1.16 0.061 30. BD ( 1) C 5- H 14 48. BD*( 1) C 4- C 5 0.64 1.20 0.025 30. BD ( 1) C 5- H 14 50. BD*( 1) C 4- O 15 1.25 0.99 0.031 30. BD ( 1) C 5- H 14 51. BD*( 1) C 5- C 6 0.82 1.18 0.028 30. BD ( 1) C 5- H 14 53. BD*( 1) C 6- C 7 3.09 1.20 0.054 30. BD ( 1) C 5- H 14 55. BD*( 1) C 6- H 13 0.67 1.06 0.024 30. BD ( 1) C 5- H 14 128. RY ( 1) C 4 0.87 1.82 0.035 30. BD ( 1) C 5- H 14 134. RY ( 7) C 4 0.55 2.83 0.035 30. BD ( 1) C 5- H 14 172. RY ( 1) C 6 1.01 2.10 0.041 30. BD ( 1) C 5- H 14 177. RY ( 6) C 6 0.54 3.87 0.041 31. BD ( 1) C 6- C 7 51. BD*( 1) C 5- C 6 2.34 1.29 0.049 31. BD ( 1) C 6- C 7 52. BD*( 1) C 5- H 14 2.33 1.17 0.047 31. BD ( 1) C 6- C 7 55. BD*( 1) C 6- H 13 1.22 1.18 0.034 31. BD ( 1) C 6- C 7 56. BD*( 1) C 7- C 8 3.32 1.28 0.058 31. BD ( 1) C 6- C 7 57. BD*( 1) C 7- C 10 1.53 1.19 0.038 31. BD ( 1) C 6- C 7 58. BD*( 1) C 8- H 9 2.14 1.18 0.045 31. BD ( 1) C 6- C 7 59. BD*( 1) C 10- O 11 1.19 1.39 0.036 31. BD ( 1) C 6- C 7 150. RY ( 1) C 5 1.60 2.21 0.053 31. BD ( 1) C 6- C 7 151. RY ( 2) C 5 1.37 1.79 0.044 31. BD ( 1) C 6- C 7 216. RY ( 1) C 8 1.49 2.31 0.052 31. BD ( 1) C 6- C 7 242. RY ( 1) C 10 0.61 1.85 0.030 31. BD ( 1) C 6- C 7 243. RY ( 2) C 10 0.54 2.62 0.034 31. BD ( 1) C 6- C 7 244. RY ( 3) C 10 0.51 2.09 0.029 32. BD ( 2) C 6- C 7 47. BD*( 2) C 3- C 8 24.06 0.37 0.084 32. BD ( 2) C 6- C 7 49. BD*( 2) C 4- C 5 22.45 0.35 0.080 32. BD ( 2) C 6- C 7 60. BD*( 2) C 10- O 11 25.93 0.38 0.088 32. BD ( 2) C 6- C 7 152. RY ( 3) C 5 1.94 0.92 0.038 32. BD ( 2) C 6- C 7 218. RY ( 3) C 8 1.95 1.18 0.043 32. BD ( 2) C 6- C 7 245. RY ( 4) C 10 0.59 1.93 0.030 32. BD ( 2) C 6- C 7 247. RY ( 6) C 10 0.73 0.99 0.024 33. BD ( 1) C 6- H 13 48. BD*( 1) C 4- C 5 3.01 1.20 0.054 33. BD ( 1) C 6- H 13 52. BD*( 1) C 5- H 14 0.71 1.05 0.024 33. BD ( 1) C 6- H 13 53. BD*( 1) C 6- C 7 0.68 1.20 0.025 33. BD ( 1) C 6- H 13 56. BD*( 1) C 7- C 8 4.81 1.16 0.067 33. BD ( 1) C 6- H 13 57. BD*( 1) C 7- C 10 0.77 1.07 0.026 33. BD ( 1) C 6- H 13 150. RY ( 1) C 5 1.33 2.09 0.047 33. BD ( 1) C 6- H 13 156. RY ( 7) C 5 0.67 3.29 0.042 33. BD ( 1) C 6- H 13 179. RY ( 8) C 6 0.56 5.23 0.048 33. BD ( 1) C 6- H 13 194. RY ( 1) C 7 1.19 1.95 0.043 33. BD ( 1) C 6- H 13 199. RY ( 6) C 7 0.53 4.33 0.043 33. BD ( 1) C 6- H 13 291. RY ( 1) H 13 0.52 1.59 0.026 33. BD ( 1) C 6- H 13 296. RY ( 1) H 14 0.58 1.46 0.026 34. BD ( 1) C 7- C 8 44. BD*( 1) O 2- C 3 6.40 1.08 0.074 34. BD ( 1) C 7- C 8 46. BD*( 1) C 3- C 8 2.95 1.31 0.055 34. BD ( 1) C 7- C 8 53. BD*( 1) C 6- C 7 3.23 1.30 0.058 34. BD ( 1) C 7- C 8 55. BD*( 1) C 6- H 13 2.35 1.16 0.047 34. BD ( 1) C 7- C 8 57. BD*( 1) C 7- C 10 1.40 1.17 0.036 34. BD ( 1) C 7- C 8 58. BD*( 1) C 8- H 9 1.48 1.17 0.037 34. BD ( 1) C 7- C 8 61. BD*( 1) C 10- H 12 1.21 1.08 0.032 34. BD ( 1) C 7- C 8 106. RY ( 1) C 3 0.86 2.06 0.038 34. BD ( 1) C 7- C 8 107. RY ( 2) C 3 1.33 3.08 0.057 34. BD ( 1) C 7- C 8 172. RY ( 1) C 6 1.51 2.19 0.051 34. BD ( 1) C 7- C 8 219. RY ( 4) C 8 0.52 4.98 0.045 34. BD ( 1) C 7- C 8 242. RY ( 1) C 10 1.11 1.83 0.040 34. BD ( 1) C 7- C 8 244. RY ( 3) C 10 0.76 2.07 0.035 34. BD ( 1) C 7- C 8 246. RY ( 5) C 10 0.52 4.19 0.042 35. BD ( 1) C 7- C 10 46. BD*( 1) C 3- C 8 1.86 1.30 0.044 35. BD ( 1) C 7- C 10 51. BD*( 1) C 5- C 6 2.50 1.27 0.050 35. BD ( 1) C 7- C 10 53. BD*( 1) C 6- C 7 1.79 1.29 0.043 35. BD ( 1) C 7- C 10 56. BD*( 1) C 7- C 8 1.33 1.25 0.036 35. BD ( 1) C 7- C 10 59. BD*( 1) C 10- O 11 0.66 1.36 0.027 35. BD ( 1) C 7- C 10 172. RY ( 1) C 6 2.12 2.19 0.061 35. BD ( 1) C 7- C 10 216. RY ( 1) C 8 1.96 2.28 0.060 35. BD ( 1) C 7- C 10 237. RY ( 1) H 9 0.62 1.91 0.031 35. BD ( 1) C 7- C 10 264. RY ( 1) O 11 1.54 1.58 0.044 35. BD ( 1) C 7- C 10 291. RY ( 1) H 13 0.52 1.68 0.026 36. BD ( 1) C 8- H 9 44. BD*( 1) O 2- C 3 1.30 0.97 0.032 36. BD ( 1) C 8- H 9 45. BD*( 1) C 3- C 4 4.03 1.15 0.061 36. BD ( 1) C 8- H 9 46. BD*( 1) C 3- C 8 0.84 1.20 0.028 36. BD ( 1) C 8- H 9 53. BD*( 1) C 6- C 7 4.12 1.19 0.063 36. BD ( 1) C 8- H 9 56. BD*( 1) C 7- C 8 0.95 1.16 0.030 36. BD ( 1) C 8- H 9 57. BD*( 1) C 7- C 10 0.60 1.07 0.023 36. BD ( 1) C 8- H 9 106. RY ( 1) C 3 0.98 1.95 0.039 36. BD ( 1) C 8- H 9 112. RY ( 7) C 3 0.82 3.69 0.049 36. BD ( 1) C 8- H 9 115. RY (10) C 3 0.59 3.39 0.040 36. BD ( 1) C 8- H 9 194. RY ( 1) C 7 1.15 1.94 0.042 36. BD ( 1) C 8- H 9 237. RY ( 1) H 9 0.54 1.81 0.028 37. BD ( 1) C 10- O 11 53. BD*( 1) C 6- C 7 1.04 1.65 0.037 37. BD ( 1) C 10- O 11 57. BD*( 1) C 7- C 10 0.92 1.53 0.033 37. BD ( 1) C 10- O 11 194. RY ( 1) C 7 0.86 2.40 0.041 37. BD ( 1) C 10- O 11 195. RY ( 2) C 7 1.40 2.60 0.054 38. BD ( 2) C 10- O 11 54. BD*( 2) C 6- C 7 6.42 0.50 0.051 39. BD ( 1) C 10- H 12 56. BD*( 1) C 7- C 8 3.72 1.17 0.059 39. BD ( 1) C 10- H 12 194. RY ( 1) C 7 0.68 1.96 0.033 39. BD ( 1) C 10- H 12 195. RY ( 2) C 7 0.57 2.15 0.031 39. BD ( 1) C 10- H 12 264. RY ( 1) O 11 1.30 1.49 0.039 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H6O3) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.67507 2. CR ( 1) O 2 2.00000 -19.68447 3. CR ( 1) C 3 1.99999 -10.62165 4. CR ( 1) C 4 1.99999 -10.62763 5. CR ( 1) C 5 1.99999 -10.56643 6. CR ( 1) C 6 1.99999 -10.56827 7. CR ( 1) C 7 1.99999 -10.56181 8. CR ( 1) C 8 1.99999 -10.56400 9. CR ( 1) C 10 1.99999 -10.63026 10. CR ( 1) O 11 2.00000 -19.62286 11. CR ( 1) O 15 2.00000 -19.68911 12. LP ( 1) O 2 1.96463 -0.63024 45(v),41(v),106(v),62(v) 43(v),63(v) 13. LP ( 2) O 2 1.87145 -0.41964 47(v),42(v),43(v),41(v) 108(v) 14. LP ( 1) O 11 1.98544 -0.66528 242(v),57(v) 15. LP ( 2) O 11 1.88755 -0.35031 61(v),57(v),243(v) 16. LP ( 1) O 15 1.96565 -0.63294 45(v),40(v),128(v),62(v) 43(v),63(v) 17. LP ( 2) O 15 1.85984 -0.42252 49(v),42(v),43(v),130(v) 40(v),65(v) 18. BD ( 1) C 1- O 2 1.98845 -0.84671 46(v),107(v),41(g),45(v) 19. BD ( 1) C 1- O 15 1.98776 -0.84421 48(v),129(v),128(v),45(v) 40(g) 20. BD ( 1) C 1- H 16 1.99263 -0.61207 44(v),50(v),84(v),301(v) 21. BD ( 1) C 1- H 17 1.99073 -0.61605 44(v),50(v) 22. BD ( 1) O 2- C 3 1.98627 -0.90391 41(v),48(v),46(g),50(v) 56(v),62(v) 23. BD ( 1) C 3- C 4 1.97474 -0.71841 46(g),48(g),58(v),52(v) 150(v),217(v),216(v),85(v) 302(v),151(v),163(v),155(v) 67(r) 24. BD ( 1) C 3- C 8 1.97364 -0.71852 45(g),56(g),57(v),194(v) 131(v),40(v),58(g),50(v) 44(g),85(v),117(g),86(v) 123(g),232(g),121(g) 25. BD ( 2) C 3- C 8 1.70037 -0.32909 49(v),54(v),84(v),132(v) 196(v) 26. BD ( 1) C 4- C 5 1.97495 -0.72099 45(g),51(g),55(v),41(v) 172(v),109(v),44(v),173(v) 52(g),50(g),302(v),114(v) 303(v) 27. BD ( 2) C 4- C 5 1.68440 -0.33009 54(v),47(v),174(v),301(v) 110(v),49(g) 28. BD ( 1) C 4- O 15 1.98716 -0.91549 40(v),46(v),48(g),44(v) 51(v),62(v),150(v) 29. BD ( 1) C 5- C 6 1.97180 -0.68402 50(v),57(v),48(g),53(g) 195(v),52(g),128(v),194(v) 129(v),55(g) 30. BD ( 1) C 5- H 14 1.98022 -0.57815 45(v),53(v),50(v),172(v) 128(v),51(g),55(v),48(g) 134(v),177(v) 31. BD ( 1) C 6- C 7 1.97543 -0.69067 56(g),51(g),52(v),58(v) 150(v),57(g),216(v),151(v) 55(g),59(v),242(v),243(v) 244(v) 32. BD ( 2) C 6- C 7 1.69278 -0.31405 60(v),47(v),49(v),218(v) 152(v),247(v),245(v) 33. BD ( 1) C 6- H 13 1.97888 -0.57148 56(v),48(v),150(v),194(v) 57(v),52(v),53(g),156(v) 296(r),179(g),199(v),291(g) 34. BD ( 1) C 7- C 8 1.96569 -0.67287 44(v),53(g),46(g),55(v) 172(v),58(g),57(g),107(v) 61(v),242(v),106(v),244(v) 246(v),219(g) 35. BD ( 1) C 7- C 10 1.98052 -0.66625 51(v),172(v),216(v),46(v) 53(g),264(v),56(g),59(g) 237(r),291(r) 36. BD ( 1) C 8- H 9 1.97797 -0.56768 53(v),45(v),44(v),194(v) 106(v),56(g),46(g),112(v) 57(v),115(v),237(g) 37. BD ( 1) C 10- O 11 1.99545 -1.02749 195(v),53(v),57(g),194(v) 38. BD ( 2) C 10- O 11 1.98348 -0.45715 54(v) 39. BD ( 1) C 10- H 12 1.98704 -0.58400 56(v),264(v),194(v),195(v) ------ non-Lewis ---------------------------------- 40. BD*( 1) C 1- O 2 0.02600 0.31181 41. BD*( 1) C 1- O 15 0.02827 0.30268 42. BD*( 1) C 1- H 16 0.03508 0.41518 43. BD*( 1) C 1- H 17 0.02346 0.42360 44. BD*( 1) O 2- C 3 0.02761 0.40523 45. BD*( 1) C 3- C 4 0.03991 0.58666 46. BD*( 1) C 3- C 8 0.01983 0.63402 47. BD*( 2) C 3- C 8 0.31272 0.05129 48. BD*( 1) C 4- C 5 0.02094 0.62425 49. BD*( 2) C 4- C 5 0.34821 0.04063 50. BD*( 1) C 4- O 15 0.02594 0.41083 51. BD*( 1) C 5- C 6 0.01174 0.60045 52. BD*( 1) C 5- H 14 0.01345 0.47527 53. BD*( 1) C 6- C 7 0.02007 0.62557 54. BD*( 2) C 6- C 7 0.36407 0.04748 55. BD*( 1) C 6- H 13 0.01446 0.48444 56. BD*( 1) C 7- C 8 0.02288 0.58790 57. BD*( 1) C 7- C 10 0.05850 0.49863 58. BD*( 1) C 8- H 9 0.01449 0.49271 59. BD*( 1) C 10- O 11 0.00286 0.69484 60. BD*( 2) C 10- O 11 0.10179 0.06213 61. BD*( 1) C 10- H 12 0.06245 0.41210 62. RY ( 1) C 1 0.00515 1.13331 63. RY ( 2) C 1 0.00242 1.54979 64. RY ( 3) C 1 0.00151 2.07147 65. RY ( 4) C 1 0.00116 1.61154 66. RY ( 5) C 1 0.00096 1.38695 67. RY ( 6) C 1 0.00055 6.70478 68. RY ( 7) C 1 0.00047 1.73864 69. RY ( 8) C 1 0.00032 1.63345 70. RY ( 9) C 1 0.00003 4.10896 71. RY (10) C 1 0.00002 5.91956 72. RY (11) C 1 0.00002 2.71706 73. RY (12) C 1 0.00001 7.25064 74. RY (13) C 1 0.00001 1.73601 75. RY (14) C 1 0.00000 2.00516 76. RY (15) C 1 0.00000 2.04069 77. RY (16) C 1 0.00000 2.25972 78. RY (17) C 1 0.00000 1.33433 79. RY (18) C 1 0.00000 2.58713 80. RY (19) C 1 0.00000 2.40141 81. RY (20) C 1 0.00000 4.12170 82. RY (21) C 1 0.00000 1.43483 83. RY (22) C 1 0.00000 2.53745 84. RY ( 1) O 2 0.00325 0.80052 85. RY ( 2) O 2 0.00227 0.91839 86. RY ( 3) O 2 0.00070 0.90466 87. RY ( 4) O 2 0.00047 1.50475 88. RY ( 5) O 2 0.00033 1.85434 89. RY ( 6) O 2 0.00022 1.85515 90. RY ( 7) O 2 0.00014 2.62907 91. RY ( 8) O 2 0.00006 1.82670 92. RY ( 9) O 2 0.00005 2.93651 93. RY (10) O 2 0.00003 2.07522 94. RY (11) O 2 0.00002 2.47792 95. RY (12) O 2 0.00001 3.82946 96. RY (13) O 2 0.00001 1.62693 97. RY (14) O 2 0.00000 5.20258 98. RY (15) O 2 0.00000 5.34568 99. RY (16) O 2 0.00000 11.49692 100. RY (17) O 2 0.00000 33.22532 101. RY (18) O 2 0.00000 5.75090 102. RY (19) O 2 0.00000 4.86574 103. RY (20) O 2 0.00000 8.85570 104. RY (21) O 2 0.00000 11.72212 105. RY (22) O 2 0.00000 7.59999 106. RY ( 1) C 3 0.00461 1.38567 107. RY ( 2) C 3 0.00319 2.40459 108. RY ( 3) C 3 0.00231 1.81640 109. RY ( 4) C 3 0.00202 1.79732 110. RY ( 5) C 3 0.00069 2.02964 111. RY ( 6) C 3 0.00062 2.40845 112. RY ( 7) C 3 0.00052 3.12311 113. RY ( 8) C 3 0.00035 2.06412 114. RY ( 9) C 3 0.00035 2.05043 115. RY (10) C 3 0.00019 2.82498 116. RY (11) C 3 0.00014 2.72706 117. RY (12) C 3 0.00008 5.09761 118. RY (13) C 3 0.00005 3.50590 119. RY (14) C 3 0.00004 2.81923 120. RY (15) C 3 0.00003 2.08936 121. RY (16) C 3 0.00002 2.53723 122. RY (17) C 3 0.00001 2.91026 123. RY (18) C 3 0.00001 5.61409 124. RY (19) C 3 0.00000 3.56899 125. RY (20) C 3 0.00000 2.74774 126. RY (21) C 3 0.00000 3.62990 127. RY (22) C 3 0.00000 2.86481 128. RY ( 1) C 4 0.00501 1.23855 129. RY ( 2) C 4 0.00346 2.30122 130. RY ( 3) C 4 0.00233 1.75809 131. RY ( 4) C 4 0.00194 2.30268 132. RY ( 5) C 4 0.00075 2.03095 133. RY ( 6) C 4 0.00065 2.52320 134. RY ( 7) C 4 0.00048 2.24797 135. RY ( 8) C 4 0.00041 1.80106 136. RY ( 9) C 4 0.00035 4.26805 137. RY (10) C 4 0.00018 2.38089 138. RY (11) C 4 0.00010 3.61092 139. RY (12) C 4 0.00006 4.78767 140. RY (13) C 4 0.00005 3.01914 141. RY (14) C 4 0.00003 2.50648 142. RY (15) C 4 0.00003 2.61736 143. RY (16) C 4 0.00001 1.51944 144. RY (17) C 4 0.00001 3.24192 145. RY (18) C 4 0.00000 2.48558 146. RY (19) C 4 0.00000 3.40101 147. RY (20) C 4 0.00000 2.80810 148. RY (21) C 4 0.00000 2.71921 149. RY (22) C 4 0.00000 3.75089 150. RY ( 1) C 5 0.00507 1.51628 151. RY ( 2) C 5 0.00201 1.09434 152. RY ( 3) C 5 0.00097 0.60256 153. RY ( 4) C 5 0.00067 1.92535 154. RY ( 5) C 5 0.00048 2.79350 155. RY ( 6) C 5 0.00025 5.13853 156. RY ( 7) C 5 0.00018 2.71727 157. RY ( 8) C 5 0.00017 2.00926 158. RY ( 9) C 5 0.00009 2.43810 159. RY (10) C 5 0.00005 4.60705 160. RY (11) C 5 0.00004 3.86024 161. RY (12) C 5 0.00002 2.26406 162. RY (13) C 5 0.00002 1.86902 163. RY (14) C 5 0.00002 3.81480 164. RY (15) C 5 0.00001 3.40289 165. RY (16) C 5 0.00000 4.17595 166. RY (17) C 5 0.00000 2.58458 167. RY (18) C 5 0.00000 3.03702 168. RY (19) C 5 0.00000 9.03647 169. RY (20) C 5 0.00000 3.24249 170. RY (21) C 5 0.00000 2.38228 171. RY (22) C 5 0.00000 7.13079 172. RY ( 1) C 6 0.00573 1.52108 173. RY ( 2) C 6 0.00173 0.95593 174. RY ( 3) C 6 0.00106 0.55303 175. RY ( 4) C 6 0.00078 1.83890 176. RY ( 5) C 6 0.00040 2.90924 177. RY ( 6) C 6 0.00028 3.28708 178. RY ( 7) C 6 0.00020 1.37612 179. RY ( 8) C 6 0.00012 4.65538 180. RY ( 9) C 6 0.00007 1.55500 181. RY (10) C 6 0.00006 3.15326 182. RY (11) C 6 0.00004 2.81302 183. RY (12) C 6 0.00002 7.62770 184. RY (13) C 6 0.00001 4.47761 185. RY (14) C 6 0.00001 2.17187 186. RY (15) C 6 0.00001 1.92702 187. RY (16) C 6 0.00000 3.28069 188. RY (17) C 6 0.00000 3.21553 189. RY (18) C 6 0.00000 2.32175 190. RY (19) C 6 0.00000 3.06328 191. RY (20) C 6 0.00000 2.90063 192. RY (21) C 6 0.00000 3.57848 193. RY (22) C 6 0.00000 2.44598 194. RY ( 1) C 7 0.00741 1.37526 195. RY ( 2) C 7 0.00350 1.56973 196. RY ( 3) C 7 0.00078 0.87678 197. RY ( 4) C 7 0.00074 1.50450 198. RY ( 5) C 7 0.00068 1.75822 199. RY ( 6) C 7 0.00047 3.75672 200. RY ( 7) C 7 0.00042 3.18335 201. RY ( 8) C 7 0.00029 1.67772 202. RY ( 9) C 7 0.00023 2.92370 203. RY (10) C 7 0.00018 2.37892 204. RY (11) C 7 0.00010 3.21609 205. RY (12) C 7 0.00008 3.67665 206. RY (13) C 7 0.00003 3.26695 207. RY (14) C 7 0.00002 2.89856 208. RY (15) C 7 0.00001 3.16588 209. RY (16) C 7 0.00001 1.55739 210. RY (17) C 7 0.00000 3.10154 211. RY (18) C 7 0.00000 4.26787 212. RY (19) C 7 0.00000 9.60317 213. RY (20) C 7 0.00000 3.11988 214. RY (21) C 7 0.00000 2.90293 215. RY (22) C 7 0.00000 6.51606 216. RY ( 1) C 8 0.00506 1.61672 217. RY ( 2) C 8 0.00397 0.99817 218. RY ( 3) C 8 0.00110 0.86711 219. RY ( 4) C 8 0.00054 4.31124 220. RY ( 5) C 8 0.00046 1.76458 221. RY ( 6) C 8 0.00037 2.92667 222. RY ( 7) C 8 0.00022 2.86594 223. RY ( 8) C 8 0.00019 2.19266 224. RY ( 9) C 8 0.00017 2.28843 225. RY (10) C 8 0.00008 1.55592 226. RY (11) C 8 0.00006 3.73208 227. RY (12) C 8 0.00005 1.32603 228. RY (13) C 8 0.00003 2.56294 229. RY (14) C 8 0.00002 1.53013 230. RY (15) C 8 0.00001 3.26145 231. RY (16) C 8 0.00001 2.32269 232. RY (17) C 8 0.00000 13.36617 233. RY (18) C 8 0.00000 4.74063 234. RY (19) C 8 0.00000 2.16556 235. RY (20) C 8 0.00000 3.25227 236. RY (21) C 8 0.00000 5.33226 237. RY ( 1) H 9 0.00150 1.24496 238. RY ( 2) H 9 0.00032 2.77770 239. RY ( 3) H 9 0.00008 1.87971 240. RY ( 4) H 9 0.00006 2.35092 241. RY ( 5) H 9 0.00004 2.26814 242. RY ( 1) C 10 0.01125 1.15818 243. RY ( 2) C 10 0.00425 1.93269 244. RY ( 3) C 10 0.00190 1.39760 245. RY ( 4) C 10 0.00158 1.61134 246. RY ( 5) C 10 0.00030 3.51361 247. RY ( 6) C 10 0.00028 0.67592 248. RY ( 7) C 10 0.00023 1.85326 249. RY ( 8) C 10 0.00017 1.28842 250. RY ( 9) C 10 0.00004 1.19342 251. RY (10) C 10 0.00003 3.50170 252. RY (11) C 10 0.00001 10.95956 253. RY (12) C 10 0.00001 3.36975 254. RY (13) C 10 0.00000 1.46651 255. RY (14) C 10 0.00000 1.14061 256. RY (15) C 10 0.00000 3.42006 257. RY (16) C 10 0.00000 2.72949 258. RY (17) C 10 0.00000 2.81956 259. RY (18) C 10 0.00000 3.17057 260. RY (19) C 10 0.00000 2.86093 261. RY (20) C 10 0.00000 4.11822 262. RY (21) C 10 0.00000 3.78299 263. RY (22) C 10 0.00000 2.92000 264. RY ( 1) O 11 0.00377 0.91076 265. RY ( 2) O 11 0.00091 0.55503 266. RY ( 3) O 11 0.00040 1.18618 267. RY ( 4) O 11 0.00008 2.78677 268. RY ( 5) O 11 0.00003 2.68363 269. RY ( 6) O 11 0.00001 1.38606 270. RY ( 7) O 11 0.00001 2.04171 271. RY ( 8) O 11 0.00001 2.59143 272. RY ( 9) O 11 0.00000 3.22140 273. RY (10) O 11 0.00000 1.49329 274. RY (11) O 11 0.00000 2.69726 275. RY (12) O 11 0.00000 34.63352 276. RY (13) O 11 0.00000 5.09001 277. RY (14) O 11 0.00000 9.03544 278. RY (15) O 11 0.00000 2.39167 279. RY (16) O 11 0.00000 6.11853 280. RY (17) O 11 0.00000 3.37549 281. RY (18) O 11 0.00000 6.71144 282. RY (19) O 11 0.00000 10.39181 283. RY (20) O 11 0.00000 7.47321 284. RY (21) O 11 0.00000 3.31749 285. RY (22) O 11 0.00000 8.34556 286. RY ( 1) H 12 0.00192 0.64592 287. RY ( 2) H 12 0.00016 2.70885 288. RY ( 3) H 12 0.00005 2.25091 289. RY ( 4) H 12 0.00003 1.79036 290. RY ( 5) H 12 0.00003 2.19278 291. RY ( 1) H 13 0.00077 1.01735 292. RY ( 2) H 13 0.00029 2.69436 293. RY ( 3) H 13 0.00009 1.83825 294. RY ( 4) H 13 0.00005 2.27184 295. RY ( 5) H 13 0.00003 2.23560 296. RY ( 1) H 14 0.00109 0.88947 297. RY ( 2) H 14 0.00024 2.66272 298. RY ( 3) H 14 0.00010 1.85756 299. RY ( 4) H 14 0.00005 2.32874 300. RY ( 5) H 14 0.00003 2.21098 301. RY ( 1) O 15 0.00294 0.80525 302. RY ( 2) O 15 0.00196 0.88420 303. RY ( 3) O 15 0.00062 1.24563 304. RY ( 4) O 15 0.00040 1.22504 305. RY ( 5) O 15 0.00032 1.87279 306. RY ( 6) O 15 0.00024 1.80353 307. RY ( 7) O 15 0.00015 2.67633 308. RY ( 8) O 15 0.00005 2.14972 309. RY ( 9) O 15 0.00004 2.50266 310. RY (10) O 15 0.00003 2.31300 311. RY (11) O 15 0.00002 2.34067 312. RY (12) O 15 0.00001 1.52675 313. RY (13) O 15 0.00001 3.50483 314. RY (14) O 15 0.00000 5.15253 315. RY (15) O 15 0.00000 5.26446 316. RY (16) O 15 0.00000 7.01181 317. RY (17) O 15 0.00000 32.97130 318. RY (18) O 15 0.00000 5.65258 319. RY (19) O 15 0.00000 6.11130 320. RY (20) O 15 0.00000 6.21726 321. RY (21) O 15 0.00000 6.80592 322. RY (22) O 15 0.00000 19.50253 323. RY ( 1) H 16 0.00119 0.82003 324. RY ( 2) H 16 0.00012 2.40902 325. RY ( 3) H 16 0.00007 2.31239 326. RY ( 4) H 16 0.00005 1.97435 327. RY ( 5) H 16 0.00002 2.06230 328. RY ( 1) H 17 0.00059 0.67882 329. RY ( 2) H 17 0.00011 2.44946 330. RY ( 3) H 17 0.00004 2.46660 331. RY ( 4) H 17 0.00003 2.00084 332. RY ( 5) H 17 0.00001 2.07865 ------------------------------- Total Lewis 76.26486 ( 97.7755%) Valence non-Lewis 1.59473 ( 2.0445%) Rydberg non-Lewis 0.14041 ( 0.1800%) ------------------------------- Total unit 1 78.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 11 2 15 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 S 3 4 D 3 8 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 10 S 8 9 D 10 11 S 10 12 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 4741893 words of 99654671 available 65 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 72 bonding pattern(s); 17 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 Delocalization list threshold set to 8.85 kcal/mol for reference 3 Delocalization list threshold set to 10.47 kcal/mol for reference 4 Delocalization list threshold set to 1.37 kcal/mol for reference 5 Delocalization list threshold set to 23.89 kcal/mol for reference 6 Delocalization list threshold set to 51.26 kcal/mol for reference 7 Delocalization list threshold set to 1.19 kcal/mol for reference 8 Delocalization list threshold set to 51.26 kcal/mol for reference 9 Delocalization list threshold set to 1.44 kcal/mol for reference 10 Delocalization list threshold set to 257.24 kcal/mol for reference 11 Delocalization list threshold set to 1.44 kcal/mol for reference 12 Delocalization list threshold set to 257.24 kcal/mol for reference 13 Delocalization list threshold set to 23.89 kcal/mol for reference 14 Delocalization list threshold set to 4.39 kcal/mol for reference 15 Delocalization list threshold set to 8.62 kcal/mol for reference 16 Delocalization list threshold set to 10.53 kcal/mol for reference 17 Reference 1: rho*=1.73513, f(w)=0.96398 converged after 106 iterations Reference 2: rho*=1.99042, f(w)=0.97081 converged after 149 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 3: rho*=2.35564, f(w)=0.89185 converged after 121 iterations low weight, neglected in multi-reference treatment Reference 4: rho*=2.37502, f(w)=0.89214 converged after 117 iterations low weight, neglected in multi-reference treatment Reference 5: rho*=2.49977, f(w)=0.78590 converged after 112 iterations low weight, neglected in multi-reference treatment Reference 6: rho*=2.42073, f(w)=0.87033 converged after 39 iterations Warning: reference structure has lower weight than 7 of the secondaries Reference 7: rho*=2.43765, f(w)=0.66726 converged after 8 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 8: rho*=2.47789, f(w)=0.75054 converged after 110 iterations low weight, neglected in multi-reference treatment Reference 9: rho*=2.36858, f(w)=0.67983 converged after 15 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 10: rho*=2.51297, f(w)=0.90421 converged after 112 iterations low weight, neglected in multi-reference treatment Reference 11: rho*=2.43978, f(w)=0.56826 converged after 2 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 12: rho*=2.39080, f(w)=0.85021 converged after 111 iterations low weight, neglected in multi-reference treatment Reference 13: rho*=2.35896, f(w)=0.53938 converged after 2 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 14: rho*=2.43704, f(w)=0.84546 converged after 122 iterations low weight, neglected in multi-reference treatment Reference 15: rho*=2.35741, f(w)=0.90354 converged after 112 iterations low weight, neglected in multi-reference treatment Reference 16: rho*=2.35007, f(w)=0.89240 converged after 125 iterations low weight, neglected in multi-reference treatment Reference 17: rho*=2.37474, f(w)=0.89167 converged after 116 iterations low weight, neglected in multi-reference treatment Multi-ref( 7): D(W)=0.03961, F(W)=0.21871 converged after 138 iterations 15 reference structures have low weight (<35.0% of 13.9%); discarded Delocalization list threshold set to 1.34 kcal/mol for reference 18 Reference 18: rho*=2.52639, f(w)=0.80859 converged after 108 iterations low weight, neglected in multi-reference treatment Multi-ref( 2): D(W)=0.03961, F(W)=0.21871 converged after 215 iterations 1 reference structure has low weight (<35.0% of 13.9%); discarded Delocalization list threshold set to 1.44 kcal/mol for reference 3 Reference 3: rho*=2.39080, f(w)=0.85020 converged after 109 iterations low weight, neglected in multi-reference treatment 1 reference structure has low weight (<35.0% of 13.9%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.54283 1.73513 0.04661 0.96398 0.97584 0.97584 2 0.45717 1.99042 0.05760 0.97081 0.98041 0.98041 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2. O 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 2 0 0 0 0 0 0 0 0 0 1 0 0 5. C 0 0 0 2 0 1 0 0 0 0 0 0 0 1 0 0 0 6. C 0 0 0 0 1 0 2 0 0 0 0 0 1 0 0 0 0 7. C 0 0 0 0 0 2 0 1 0 1 0 0 0 0 0 0 0 8. C 0 0 2 0 0 0 1 0 1 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. C 0 0 0 0 0 0 1 0 0 0 2 1 0 0 0 0 0 11. O 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 13. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 14. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 15. O 1 0 0 1 0 0 0 0 0 0 0 0 0 0 2 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 23.54 2* 16.04 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8 3 5.72 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7 4 4.91 ( C 3- C 8), ( C 6- C 7), C 7- C 8, C 6 5 3.66 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 8 6 (2) 3.06 ( C 6- C 7), C 7- C 10, ( C 10- O 11), O 11 7 3.02 ( C 4- C 5), C 4- O 15, C 5, ( O 15) 8 2.76 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5 9 (2) 2.76 ( C 3- C 8), ( C 4- C 5), C 4- O 15, C 5- C 6, ( C 6- C 7), C 7- C 8, C 3, ( O 15) 10 2.71 O 2- C 3, ( C 3- C 8), ( O 2), C 8 11 (2) 2.46 O 2- C 3, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( O 2), C 4 12 2.43 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 10, ( C 10- O 11), O 11 13 1.76 C 10- O 11, ( C 10- H 12), ( O 11), H 12 14 (2) 1.55 ( C 7- C 10), C 10- O 11, C 7, ( O 11) 15 1.48 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 10- O 11, ( C 10- H 12), ( O 11), H 12 16 (2) 1.30 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 7- C 10), C 10- O 11, C 7, ( O 11) 17 (2) 0.60 C 1- O 2, ( C 1- O 15), ( O 2), O 15 18 (2) 0.53 ( C 1- O 2), C 1- O 15, O 2, ( O 15) 19 (2) 0.52 C 1- O 2, ( C 1- O 15), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( O 2), O 15 20 0.52 C 1- O 15, ( C 1- H 16), ( O 15), H 16 21 0.50 C 1- O 2, ( C 1- H 16), ( O 2), H 16 22 (2) 0.47 ( C 1- O 2), C 1- O 15, C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, O 2, ( O 15) 23 0.43 ( C 3- C 8), ( C 6- C 7), C 7- C 8, C 3 24 0.43 C 1- O 2, ( C 1- H 16), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( O 2), H 16 25 0.43 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 4 26 0.42 C 1- O 15, ( C 1- H 16), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( O 15), H 16 27 0.41 ( C 6- C 7), C 7- C 10, ( C 10- O 11), C 6 28 (2) 0.36 C 1- O 15, ( C 1- H 17), ( O 15), H 17 29 (2) 0.35 C 1- O 2, ( C 1- H 17), ( O 2), H 17 30 0.31 C 4- C 5, ( C 4- O 15), ( C 5- C 6), O 15 31 0.30 C 6- C 7, ( C 6- H 13), ( C 7- C 8), C 8 32 (2) 0.30 C 1- O 15, ( C 1- H 17), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( O 15), H 17 33 0.30 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 10, ( C 10- O 11), C 8 34 (2) 0.29 C 1- O 2, ( C 1- H 17), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( O 2), H 17 35 0.26 ( C 7- C 8), C 7- C 10, ( C 10- H 12), C 8 36 0.26 C 3- C 4, ( C 3- C 8), ( C 4- O 15), ( C 6- C 7), C 7- C 8, O 15 37 0.26 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- H 13), C 8 38 0.26 ( C 1- O 15), ( C 4- C 5), C 4- O 15, C 5 39 0.26 C 6- C 7, ( C 6- H 13), ( C 7- C 8), H 13 40 0.25 ( C 3- C 4), C 4- O 15, C 3, ( O 15) 41 0.25 ( O 2- C 3), C 3- C 8, ( C 7- C 8), O 2 42 0.24 ( C 3- C 4), C 3- C 8, ( C 8- H 9), C 4 43 0.24 ( C 1- O 2), O 2- C 3, ( C 3- C 8), C 8 44 0.23 O 2- C 3, ( C 3- C 4), ( O 2), C 4 45 0.23 ( C 3- C 4), C 3- C 8, ( C 8- H 9), H 9 46 0.22 ( C 3- C 4), C 4- C 5, ( C 5- H 14), C 3 47 0.22 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 10, ( C 10- H 12), C 8 48 0.22 ( C 1- O 15), C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 4- O 15, C 5- C 6, ( C 6- C 7), C 7- C 8, C 5 49 0.22 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- H 13), H 13 50 0.21 ( C 5- C 6), C 6- C 7, ( C 7- C 10), C 5 51 0.21 ( C 1- O 2), O 2- C 3, C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 8 52 0.21 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 4 53 0.20 ( C 3- C 4), C 4- C 5, ( C 5- H 14), H 14 54 0.20 ( C 3- C 8), C 5- C 6, ( C 5- H 14), ( C 6- C 7), C 7- C 8, C 3 55 0.20 ( O 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), O 2 56 0.19 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- H 9), H 9 57 0.19 ( C 4- C 5), C 5- C 6, ( C 6- H 13), C 4 58 0.17 ( O 2- C 3), C 3- C 8, ( C 8- H 9), O 2 59 0.17 ( C 3- C 8), C 5- C 6, ( C 5- H 14), ( C 6- C 7), C 7- C 8, H 14 60 0.16 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 7- C 8, ( C 7- C 10), C 5 61 0.16 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- H 13), C 7- C 8, C 4 62 0.16 ( C 5- C 6), ( C 6- C 7), C 6, C 7 63 0.14 ( O 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- H 9), O 2 64 0.14 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 7- C 10, ( C 10- O 11), O 11 65 0.14 ( C 1- O 2), O 2- C 3, ( C 3- C 8), C 1 66 0.13 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 6, C 7 67 0.13 C 4- C 5, ( C 4- O 15), ( C 5- H 14), O 15 68 0.13 C 1- O 2, ( C 1- O 15), ( O 2- C 3), O 15 69 0.13 ( C 3- C 4), ( C 3- C 8), C 3, C 8 70 0.13 ( O 2- C 3), ( C 3- C 8), O 2, C 3 71 0.12 ( C 5- C 6), ( C 5- H 14), C 5, H 14 72 0.12 ( C 3- C 4), ( C 3- C 8), C 3, C 4 73 0.11 ( O 2- C 3), C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, O 2, C 3 74 0.11 ( C 6- C 7), ( C 6- H 13), C 6, H 13 75 0.11 ( C 6- C 7), ( C 7- C 10), C 6, C 7 76 0.11 ( C 1- O 2), O 2- C 3, C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 1 77 0.11 C 3- C 4, ( C 3- C 8), ( C 4- O 15), O 15 78 0.11 ( C 1- O 15), ( C 4- C 5), C 4- O 15, C 1 79 0.11 ( C 6- C 7), ( C 7- C 8), C 6, C 7 80 0.11 C 3- C 4, ( C 3- C 8), ( C 4- O 15), C 5- C 6, ( C 5- H 14), ( C 6- C 7), C 7- C 8, O 15 81 0.10 ( C 4- C 5), C 5- C 6, ( C 6- H 13), H 13 82 0.10 ( C 7- C 8), ( C 8- H 9), C 8, H 9 83 0.10 ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 3, C 8 84 0.10 ( C 1- O 2), C 1- O 15, ( C 4- O 15), O 2 85 0.10 ( C 5- C 6), ( C 6- C 7), C 5, C 6 86 0.10 ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 6 87 0.10 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 5- H 14), ( C 6- C 7), C 7- C 8, C 5, H 14 88 0.10 C 1- O 2, ( C 1- O 15), ( O 2- C 3), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, O 15 89 0.10 ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 3, C 4 90 0.10 C 5- C 6, ( C 5- H 14), ( C 6- C 7), C 7 91-158 4.13 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0044 1.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.6222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.3899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. O t 1.0121 1.9444 1.0401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6222 --- 0.6430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3899 --- 0.3971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0401 0.0525 1.3468 0.0000 0.0000 0.0000 1.4938 0.0000 c 0.0000 0.6430 --- 1.3009 0.0000 0.0000 0.0000 1.4167 0.0000 i 0.0000 0.3971 --- 0.0459 0.0000 0.0000 0.0000 0.0771 0.0000 4. C t 0.0000 0.0000 1.3468 0.0485 1.4826 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.3009 --- 1.3875 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0459 --- 0.0951 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4826 0.0767 1.4045 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.3875 --- 1.3340 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0951 --- 0.0705 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4045 0.0681 1.4906 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.3340 --- 1.3968 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0705 --- 0.0938 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4906 0.0980 1.3572 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3968 --- 1.2995 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0938 --- 0.0577 0.0000 8. C t 0.0000 0.0000 1.4938 0.0000 0.0000 0.0000 1.3572 0.0928 0.9819 c 0.0000 0.0000 1.4167 0.0000 0.0000 0.0000 1.2995 --- 0.7315 i 0.0000 0.0000 0.0771 0.0000 0.0000 0.0000 0.0577 --- 0.2503 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9819 0.0086 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7315 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2503 --- 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0302 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9060 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1242 0.0000 0.0000 11. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9822 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7649 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2172 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.9835 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7512 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2323 0.0000 0.0000 0.0000 0.0000 15. O t 1.0092 0.0000 0.0000 1.0473 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6168 0.0000 0.0000 0.6431 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3923 0.0000 0.0000 0.4042 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9813 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1712 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1831 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0092 0.9813 0.9838 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6168 0.8101 0.8007 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.3923 0.1712 0.1831 2. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0473 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6431 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.4042 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.9835 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7512 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2323 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.9822 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7649 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2172 0.0000 0.0000 0.0000 0.0000 7. C t 1.0302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 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 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. C t 0.0025 1.9971 0.9621 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.3107 0.8217 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.6864 0.1405 0.0000 0.0000 0.0000 0.0000 0.0000 11. O t 1.9971 1.9954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.3107 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.6864 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9621 0.0000 0.0330 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8217 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1405 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0087 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 14. H t 0.0000 0.0000 0.0000 0.0000 0.0081 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 15. O t 0.0000 0.0000 0.0000 0.0000 0.0000 1.9403 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 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0187 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 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0131 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 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9864 2.8499 1.1365 2. O 2.0522 1.2652 0.7870 3. C 3.8808 3.3606 0.5202 4. C 3.8767 3.3315 0.5452 5. C 3.8706 3.4727 0.3979 6. C 3.8773 3.4958 0.3815 7. C 3.8780 3.6023 0.2757 8. C 3.8329 3.4477 0.3851 9. H 0.9819 0.7315 0.2503 10. C 3.9895 3.0383 0.9511 11. O 1.9971 1.3107 0.6864 12. H 0.9621 0.8217 0.1405 13. H 0.9822 0.7649 0.2172 14. H 0.9835 0.7512 0.2323 15. O 2.0565 1.2600 0.7965 16. H 0.9813 0.8101 0.1712 17. H 0.9838 0.8007 0.1831 $NRTSTR STR ! Wgt = 23.54% LONE 2 2 11 2 15 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 S 3 4 D 3 8 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 10 S 8 9 D 10 11 S 10 12 END END STR ! Wgt = 16.04% LONE 2 2 11 2 15 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 3 4 S 3 8 S 4 5 S 4 15 D 5 6 S 5 14 S 6 7 S 6 13 D 7 8 S 7 10 S 8 9 D 10 11 S 10 12 END END $END Maximum scratch memory used by NBO was 4955229 words Maximum scratch memory used by G09NBO was 614337 words Read Unf file /scratch/webmo-13362/124516/Gau-6710.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Piperonaldehyde NAtoms= 17 NBasis= 333 NBsUse= 332 ICharg= 0 Multip= 1 NE= 78 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= 17 LenBuf= 4000 N= 17 0 0 0 0 Recovered energy= -534.060040968 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-13\SP\RM062X\6-311+G(2d,p)\C8H6O3\ZDANOVSKAIA\22-Ma y-2017\0\\#N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=C onnectivity\\Piperonaldehyde\\0,1\C\O,1,1.421057526\C,2,1.366466245,1, 105.7265192\C,3,1.393955657,2,109.1013232,1,10.40509461,0\C,4,1.372427 818,3,122.3925998,2,178.2475158,0\C,5,1.398458762,4,116.2529345,3,0.18 573583,0\C,6,1.387902976,5,121.4400488,4,-0.14372364,0\C,3,1.364970337 ,4,122.0348936,5,-0.00091967,0\H,8,1.081840485,3,123.2202544,4,179.548 6258,0\C,7,1.47624961,8,119.3485269,3,-179.8458593,0\O,10,1.203779647, 7,124.3374997,8,0.25062941,0\H,10,1.107358215,7,114.9317981,8,-179.693 6779,0\H,6,1.083938862,7,119.0759679,8,-179.921586,0\H,5,1.080840982,6 ,122.3607912,7,179.769445,0\O,1,1.427148398,2,107.2336958,3,-16.362092 49,0\H,1,1.094053,2,109.5803533,3,101.9270465,0\H,1,1.08758555,2,109.5 616048,3,-134.8993985,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-534.06 0041\RMSD=4.214e-09\Dipole=-0.0111645,0.0927357,-1.5173773\Quadrupole= 7.9034766,-0.6082945,-7.2951821,0.9998169,1.6901837,1.7882953\PG=C01 [ X(C8H6O3)]\\@ YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 0 hours 35 minutes 34.7 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon May 22 20:32:55 2017.