Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/153784/Gau-20771.inp" -scrdir="/scratch/webmo-13362/153784/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20772. 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 17-Sep-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------------------------------------------------- 2-​bromo-​4-​hydroxy-​3-​methoxy-benzaldehyde ------------------------------------------------------- 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 O 8 B8 3 A7 4 D6 0 H 9 B9 8 A8 3 D7 0 H 7 B10 6 A9 5 D8 0 H 6 B11 7 A10 8 D9 0 C 5 B12 6 A11 7 D10 0 O 13 B13 5 A12 6 D11 0 H 13 B14 5 A13 6 D12 0 Br 4 B15 5 A14 6 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.44222 B2 1.37565 B3 1.38943 B4 1.40142 B5 1.40166 B6 1.37918 B7 1.40435 B8 1.3511 B9 0.97057 B10 1.08221 B11 1.08286 B12 1.47982 B13 1.21226 B14 1.10234 B15 1.91962 B16 1.08808 B17 1.09315 B18 1.09003 A1 115.25626 A2 124.28463 A3 120.8293 A4 118.21923 A5 121.93534 A6 119.33305 A7 119.58847 A8 107.28541 A9 121.78611 A10 120.95294 A11 118.15095 A12 123.54089 A13 115.98113 A14 121.56721 A15 105.89677 A16 110.63013 A17 110.7304 D1 -82.72476 D2 -178.35944 D3 1.08827 D4 0.79227 D5 -2.76319 D6 -177.11954 D7 6.8526 D8 178.68956 D9 179.90675 D10 -179.02766 D11 -0.426 D12 179.74301 D13 -177.56701 D14 -177.81242 D15 -58.672 D16 63.36017 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 1.442225 3 6 0 1.244148 0.000000 2.029169 4 6 0 2.014030 -1.138769 2.231627 5 6 0 3.259685 -1.059624 2.868857 6 6 0 3.696620 0.194695 3.316536 7 6 0 2.932108 1.331932 3.160488 8 6 0 1.698176 1.234028 2.522341 9 8 0 0.926694 2.334025 2.379851 10 1 0 0.073482 2.043234 2.020032 11 1 0 3.262640 2.295569 3.525636 12 1 0 4.661418 0.235082 3.806555 13 6 0 4.138146 -2.228013 3.099160 14 8 0 5.217260 -2.157051 3.646923 15 1 0 3.757735 -3.197087 2.736756 16 35 0 1.291498 -2.816767 1.642388 17 1 0 -1.045703 0.039945 -0.298030 18 1 0 0.531922 0.873896 -0.385154 19 1 0 0.457107 -0.911239 -0.385841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442225 0.000000 3 C 2.380217 1.375649 0.000000 4 C 3.214540 2.444641 1.389425 0.000000 5 C 4.469752 3.712631 2.426987 1.401421 0.000000 6 C 4.970143 4.149210 2.776659 2.405465 1.401658 7 C 4.512204 3.650169 2.429636 2.794641 2.431439 8 C 3.281590 2.360779 1.404345 2.411317 2.796287 9 O 3.459787 2.680593 2.381476 3.642056 4.147146 10 H 2.874149 2.124633 2.354857 3.733048 4.527706 11 H 5.323962 4.500562 3.403433 3.876618 3.418872 12 H 6.022785 5.232030 3.859028 3.372911 2.126123 13 C 5.629661 4.983345 3.805804 2.539869 1.479820 14 O 6.721065 6.060806 4.801626 3.647005 2.375255 15 H 5.641965 5.100760 4.127973 2.744510 2.198694 16 Br 3.507076 3.105191 2.843593 1.919618 2.909560 17 H 1.088077 2.030659 3.265099 4.141315 5.456609 18 H 1.093150 2.094265 2.664567 3.618702 4.665595 19 H 1.090035 2.093114 2.698530 3.054000 4.297618 6 7 8 9 10 6 C 0.000000 7 C 1.379180 0.000000 8 C 2.388459 1.392625 0.000000 9 O 3.623065 2.373872 1.351103 0.000000 10 H 4.269092 3.158850 1.883284 0.970567 0.000000 11 H 2.155396 1.082211 2.140331 2.602104 3.535710 12 H 1.082860 2.147323 3.380518 4.515441 5.245020 13 C 2.472188 3.759189 4.274565 5.625213 5.994128 14 O 2.819966 4.198993 5.014784 6.339100 6.837223 15 H 3.441521 4.623119 4.891068 6.223775 6.445803 16 Br 4.201938 4.712530 4.165171 5.216090 5.024519 17 H 5.964785 5.427113 4.112079 4.040321 3.261771 18 H 4.917229 4.306074 3.153311 3.151678 2.713382 19 H 5.042334 4.871745 3.820987 4.289674 3.829400 11 12 13 14 15 11 H 0.000000 12 H 2.506213 0.000000 13 C 4.627222 2.615542 0.000000 14 O 4.864265 2.461045 1.212257 0.000000 15 H 5.571061 3.706872 1.102340 2.010048 0.000000 16 Br 5.793790 5.035252 3.251495 4.457016 2.724813 17 H 6.186281 7.032561 6.599759 7.721020 6.539214 18 H 4.977174 5.918720 5.896366 6.884524 6.060123 19 H 5.783968 6.047021 5.237287 6.361941 5.086242 16 17 18 19 16 Br 0.000000 17 H 4.169956 0.000000 18 H 4.278887 1.786607 0.000000 19 H 2.905333 1.780701 1.786702 0.000000 Stoichiometry C8H7BrO3 Framework group C1[X(C8H7BrO3)] Deg. of freedom 51 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 2.436759 -1.541123 0.915308 2 8 0 2.058220 -0.860767 -0.298709 3 6 0 1.139777 0.151377 -0.142387 4 6 0 -0.233690 -0.043323 -0.063758 5 6 0 -1.107367 1.045224 0.061685 6 6 0 -0.560015 2.335429 0.082236 7 6 0 0.796832 2.554193 -0.032858 8 6 0 1.649589 1.459866 -0.153928 9 8 0 2.979451 1.656536 -0.289096 10 1 0 3.381725 0.792282 -0.471413 11 1 0 1.214930 3.552367 -0.037618 12 1 0 -1.251338 3.163189 0.179555 13 6 0 -2.576892 0.908445 0.169645 14 8 0 -3.330854 1.851012 0.282236 15 1 0 -2.969111 -0.121469 0.145288 16 35 0 -0.883666 -1.846334 -0.171526 17 1 0 3.187170 -2.273559 0.624908 18 1 0 2.861283 -0.836605 1.635316 19 1 0 1.579165 -2.049296 1.356293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7778682 0.6772146 0.3740566 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 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 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 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 **** 14 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 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.4397000000D+06 0.8129831575D-03 0.6603000000D+05 0.6284869797D-02 0.1514000000D+05 0.3191933873D-01 0.4317000000D+04 0.1287973317D+00 0.1414000000D+04 0.3945918253D+00 0.5239000000D+03 0.5412887862D+00 S 3 1.00 0.000000000000 0.5239000000D+03 0.1831076475D+00 0.2077000000D+03 0.6176257953D+00 0.8654000000D+02 0.2538106004D+00 S 1 1.00 0.000000000000 0.3052000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1298000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.4412000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1862000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3932000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1400000000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3500000000D-01 0.1000000000D+01 0.1000000000D+01 P 3 1.00 0.000000000000 0.2957000000D+04 0.2225989272D-01 0.7003000000D+03 0.1801991316D+00 0.2246000000D+03 0.8623958439D+00 P 3 1.00 0.000000000000 0.8259000000D+02 0.3439873898D+00 0.3319000000D+02 0.5070814109D+00 0.1420000000D+02 0.2589905057D+00 P 3 1.00 0.000000000000 0.1420000000D+02 0.7965393516D-01 0.7438000000D+01 0.3734184481D+00 0.3526000000D+01 0.6049298854D+00 P 1 1.00 0.000000000000 0.1595000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.8462000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3186000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1096000000D+00 0.1000000000D+01 D 4 1.00 0.000000000000 0.1348000000D+03 0.1830939254D-01 0.3639000000D+02 0.1349955212D+00 0.1216000000D+02 0.4260858635D+00 0.4341000000D+01 0.6042799515D+00 D 1 1.00 0.000000000000 0.1535000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.9020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2255000000D+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 **** 18 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 **** 19 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 418 symmetry adapted cartesian basis functions of A symmetry. There are 392 symmetry adapted basis functions of A symmetry. 392 basis functions, 618 primitive gaussians, 418 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 986.9884052429 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 392 RedAO= T EigKep= 2.06D-06 NBF= 392 NBsUse= 391 1.00D-06 EigRej= 8.53D-07 NBFU= 391 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3109.01871881 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0016 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.83876 -62.49291 -56.31287 -56.30889 -56.30867 Alpha occ. eigenvalues -- -19.18398 -19.17924 -19.12385 -10.26965 -10.26434 Alpha occ. eigenvalues -- -10.26084 -10.26023 -10.24369 -10.20513 -10.20262 Alpha occ. eigenvalues -- -10.19733 -8.71119 -6.54250 -6.52979 -6.52916 Alpha occ. eigenvalues -- -2.65284 -2.64921 -2.64878 -2.63863 -2.63860 Alpha occ. eigenvalues -- -1.10968 -1.07884 -1.05379 -0.89796 -0.82977 Alpha occ. eigenvalues -- -0.78794 -0.76362 -0.71814 -0.67511 -0.63446 Alpha occ. eigenvalues -- -0.59961 -0.58344 -0.53380 -0.52284 -0.50319 Alpha occ. eigenvalues -- -0.49791 -0.47005 -0.45036 -0.44736 -0.44122 Alpha occ. eigenvalues -- -0.42577 -0.41886 -0.41514 -0.39406 -0.37761 Alpha occ. eigenvalues -- -0.36866 -0.33070 -0.32095 -0.31469 -0.26919 Alpha occ. eigenvalues -- -0.26590 -0.25580 Alpha virt. eigenvalues -- -0.07867 -0.04215 -0.03518 -0.01130 0.00566 Alpha virt. eigenvalues -- 0.01212 0.01772 0.02214 0.03098 0.03751 Alpha virt. eigenvalues -- 0.04574 0.05044 0.05465 0.06443 0.06830 Alpha virt. eigenvalues -- 0.07237 0.08125 0.08502 0.08749 0.09670 Alpha virt. eigenvalues -- 0.09997 0.10611 0.12022 0.12485 0.12922 Alpha virt. eigenvalues -- 0.13499 0.14041 0.14454 0.14952 0.15426 Alpha virt. eigenvalues -- 0.15906 0.16345 0.16938 0.17229 0.17467 Alpha virt. eigenvalues -- 0.19034 0.19242 0.19563 0.20028 0.20832 Alpha virt. eigenvalues -- 0.20975 0.21347 0.22049 0.23033 0.23575 Alpha virt. eigenvalues -- 0.24094 0.24491 0.25392 0.25871 0.26115 Alpha virt. eigenvalues -- 0.26734 0.27721 0.28122 0.28914 0.29690 Alpha virt. eigenvalues -- 0.30882 0.31366 0.31644 0.32276 0.32785 Alpha virt. eigenvalues -- 0.33444 0.34240 0.34406 0.34738 0.36045 Alpha virt. eigenvalues -- 0.37052 0.38102 0.39833 0.40301 0.41129 Alpha virt. eigenvalues -- 0.42958 0.43335 0.43926 0.45139 0.47432 Alpha virt. eigenvalues -- 0.48023 0.49118 0.49905 0.50389 0.51743 Alpha virt. eigenvalues -- 0.52605 0.52905 0.54356 0.55298 0.56021 Alpha virt. eigenvalues -- 0.56886 0.57807 0.58487 0.58952 0.59993 Alpha virt. eigenvalues -- 0.61332 0.61546 0.61886 0.62577 0.62845 Alpha virt. eigenvalues -- 0.64572 0.66184 0.66662 0.67772 0.68540 Alpha virt. eigenvalues -- 0.69709 0.70725 0.71126 0.72790 0.73345 Alpha virt. eigenvalues -- 0.74496 0.75328 0.76797 0.77789 0.79490 Alpha virt. eigenvalues -- 0.79758 0.81804 0.82573 0.82941 0.84231 Alpha virt. eigenvalues -- 0.86565 0.87097 0.88787 0.89501 0.91062 Alpha virt. eigenvalues -- 0.93373 0.94196 0.99303 1.00671 1.00905 Alpha virt. eigenvalues -- 1.01723 1.02144 1.04058 1.05001 1.05997 Alpha virt. eigenvalues -- 1.07418 1.09299 1.10487 1.11827 1.12746 Alpha virt. eigenvalues -- 1.13167 1.14129 1.16430 1.17064 1.19158 Alpha virt. eigenvalues -- 1.19870 1.21116 1.21979 1.22927 1.24481 Alpha virt. eigenvalues -- 1.25616 1.28426 1.29397 1.30255 1.31603 Alpha virt. eigenvalues -- 1.33029 1.34210 1.35784 1.36034 1.40056 Alpha virt. eigenvalues -- 1.40382 1.42160 1.44185 1.48708 1.53174 Alpha virt. eigenvalues -- 1.54072 1.55657 1.56294 1.58050 1.59704 Alpha virt. eigenvalues -- 1.62577 1.65297 1.67141 1.68337 1.69149 Alpha virt. eigenvalues -- 1.71421 1.73879 1.74939 1.77118 1.77921 Alpha virt. eigenvalues -- 1.82037 1.83307 1.86293 1.88143 1.88670 Alpha virt. eigenvalues -- 1.90958 1.91795 1.92074 1.94505 1.95429 Alpha virt. eigenvalues -- 1.98423 2.00481 2.02781 2.04942 2.08030 Alpha virt. eigenvalues -- 2.12007 2.14202 2.16225 2.17244 2.20425 Alpha virt. eigenvalues -- 2.22228 2.22833 2.26277 2.29907 2.33348 Alpha virt. eigenvalues -- 2.33986 2.37413 2.38153 2.38701 2.42057 Alpha virt. eigenvalues -- 2.48879 2.50659 2.54402 2.57493 2.60523 Alpha virt. eigenvalues -- 2.62552 2.63822 2.66952 2.69451 2.70183 Alpha virt. eigenvalues -- 2.71167 2.73819 2.74195 2.75505 2.84572 Alpha virt. eigenvalues -- 2.85476 2.87113 2.89006 2.90050 2.93649 Alpha virt. eigenvalues -- 2.97764 3.03606 3.05106 3.07631 3.10062 Alpha virt. eigenvalues -- 3.11165 3.11958 3.14972 3.15835 3.19488 Alpha virt. eigenvalues -- 3.23273 3.27068 3.28749 3.30669 3.31515 Alpha virt. eigenvalues -- 3.33276 3.34654 3.36512 3.39852 3.40107 Alpha virt. eigenvalues -- 3.41451 3.41832 3.44080 3.44762 3.46138 Alpha virt. eigenvalues -- 3.48485 3.49555 3.54404 3.56395 3.57465 Alpha virt. eigenvalues -- 3.58678 3.59095 3.60622 3.61189 3.64901 Alpha virt. eigenvalues -- 3.67541 3.69546 3.70368 3.70832 3.73575 Alpha virt. eigenvalues -- 3.77513 3.80187 3.85904 3.86894 3.92975 Alpha virt. eigenvalues -- 3.96109 3.98265 4.01760 4.04009 4.09490 Alpha virt. eigenvalues -- 4.13579 4.16630 4.19751 4.21839 4.39116 Alpha virt. eigenvalues -- 4.45852 4.65927 4.69527 4.83189 5.00134 Alpha virt. eigenvalues -- 5.04214 5.17611 5.25065 5.27637 5.36575 Alpha virt. eigenvalues -- 5.58515 5.77593 5.98700 6.03339 6.20633 Alpha virt. eigenvalues -- 6.24968 6.27180 6.42958 6.43849 6.79027 Alpha virt. eigenvalues -- 6.82669 6.86294 6.92151 6.96847 6.98489 Alpha virt. eigenvalues -- 7.01038 7.01593 7.05545 7.16510 7.21674 Alpha virt. eigenvalues -- 7.24662 7.27197 7.30384 7.33892 7.49247 Alpha virt. eigenvalues -- 7.56900 7.71383 7.92374 23.62626 23.93177 Alpha virt. eigenvalues -- 23.95048 24.04902 24.06011 24.11374 24.16740 Alpha virt. eigenvalues -- 24.17285 48.12689 49.95732 49.99799 50.02116 Alpha virt. eigenvalues -- 289.77504 289.91905 290.137281020.97390 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.83876 -62.49291 -56.31287 -56.30889 -56.30867 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 4 2PY 0.00000 -0.00001 -0.00001 0.00000 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00005 -0.00001 -0.00002 0.00005 7 3PX 0.00000 -0.00001 -0.00002 -0.00001 -0.00006 8 3PY 0.00000 0.00005 0.00001 -0.00003 -0.00003 9 3PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 10 4S -0.00003 -0.00048 0.00006 0.00020 -0.00007 11 4PX 0.00000 0.00002 -0.00005 0.00004 0.00017 12 4PY -0.00001 -0.00008 0.00014 -0.00004 0.00006 13 4PZ 0.00001 0.00013 0.00000 0.00009 -0.00006 14 5S 0.00003 0.00049 0.00046 -0.00007 -0.00029 15 5PX -0.00001 -0.00018 -0.00012 -0.00010 0.00012 16 5PY 0.00000 0.00002 0.00015 -0.00003 0.00015 17 5PZ 0.00000 0.00001 -0.00002 0.00010 0.00011 18 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00001 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00001 0.00000 0.00001 22 6D-2 0.00000 -0.00001 0.00001 0.00000 0.00000 23 7D 0 0.00000 0.00003 0.00000 -0.00001 0.00000 24 7D+1 0.00000 0.00003 0.00000 -0.00004 -0.00005 25 7D-1 0.00000 -0.00003 -0.00001 0.00002 0.00003 26 7D+2 0.00000 0.00000 -0.00004 0.00000 -0.00003 27 7D-2 0.00000 0.00005 -0.00004 -0.00001 -0.00004 28 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 2S 0.00000 0.00000 0.00002 0.00000 0.00000 30 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00001 0.00001 0.00000 0.00000 32 2PZ 0.00000 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0.35519 344 13PY 0.37113 345 13PZ 0.35561 346 14PX 0.33103 347 14PY 0.25520 348 14PZ 0.32948 349 15PX 1.01985 350 15PY 0.71977 351 15PZ 1.05072 352 16PX 0.56395 353 16PY 0.27188 354 16PZ 0.57491 355 17D 0 1.55070 356 17D+1 1.55119 357 17D-1 1.55014 358 17D+2 1.54965 359 17D-2 1.54958 360 18D 0 0.40009 361 18D+1 0.39827 362 18D-1 0.39950 363 18D+2 0.40221 364 18D-2 0.40194 365 19D 0 0.04513 366 19D+1 0.04591 367 19D-1 0.04701 368 19D+2 0.04514 369 19D-2 0.04492 370 20D 0 0.01041 371 20D+1 0.00815 372 20D-1 0.02065 373 20D+2 0.01647 374 20D-2 0.01553 375 17 H 1S 0.28182 376 2S 0.49060 377 3S 0.06719 378 4PX 0.01010 379 4PY 0.00964 380 4PZ 0.00337 381 18 H 1S 0.28149 382 2S 0.49221 383 3S 0.06771 384 4PX 0.00642 385 4PY 0.00792 386 4PZ 0.00897 387 19 H 1S 0.28129 388 2S 0.48636 389 3S 0.06143 390 4PX 0.01141 391 4PY 0.00715 392 4PZ 0.00561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.868754 0.190602 -0.142192 0.053188 0.069035 -0.005170 2 O 0.190602 8.561944 0.207023 0.118877 0.014785 -0.077959 3 C -0.142192 0.207023 8.893224 -0.068339 -1.840750 -0.515665 4 C 0.053188 0.118877 -0.068339 11.506206 -1.538877 -2.265572 5 C 0.069035 0.014785 -1.840750 -1.538877 9.518428 1.453569 6 C -0.005170 -0.077959 -0.515665 -2.265572 1.453569 7.972969 7 C -0.002581 0.047658 -1.038660 0.396901 -0.415343 -0.157732 8 C -0.065307 -0.429741 0.683028 -2.851307 -0.488152 0.056760 9 O 0.019052 -0.014885 -0.053987 0.035614 -0.018117 0.016405 10 H -0.012196 0.044375 -0.107124 -0.013455 0.005013 -0.008977 11 H 0.000023 -0.001046 -0.018186 -0.006604 0.018460 -0.037797 12 H 0.000054 0.000171 0.011673 0.038402 0.003594 0.355383 13 C -0.000345 -0.003070 -0.005072 0.720116 -1.086643 -0.664284 14 O -0.000033 -0.000082 0.000993 -0.050468 -0.092948 0.023581 15 H 0.000048 0.000223 0.009792 -0.010030 -0.073403 -0.017005 16 Br -0.034010 -0.013505 0.162617 -0.356268 0.167044 0.129535 17 H 0.405228 -0.049085 0.013949 0.000272 -0.003421 0.000116 18 H 0.415231 -0.060738 0.034984 -0.037203 0.000154 0.008715 19 H 0.413183 -0.035547 -0.030636 0.034110 -0.003956 -0.003294 7 8 9 10 11 12 1 C -0.002581 -0.065307 0.019052 -0.012196 0.000023 0.000054 2 O 0.047658 -0.429741 -0.014885 0.044375 -0.001046 0.000171 3 C -1.038660 0.683028 -0.053987 -0.107124 -0.018186 0.011673 4 C 0.396901 -2.851307 0.035614 -0.013455 -0.006604 0.038402 5 C -0.415343 -0.488152 -0.018117 0.005013 0.018460 0.003594 6 C -0.157732 0.056760 0.016405 -0.008977 -0.037797 0.355383 7 C 7.138003 -0.174173 -0.287194 0.081882 0.422893 -0.068612 8 C -0.174173 8.485818 0.363736 0.040142 -0.033505 0.007318 9 O -0.287194 0.363736 8.145133 0.244057 -0.000590 -0.000551 10 H 0.081882 0.040142 0.244057 0.419616 -0.000290 0.000028 11 H 0.422893 -0.033505 -0.000590 -0.000290 0.554743 -0.005056 12 H -0.068612 0.007318 -0.000551 0.000028 -0.005056 0.527266 13 C 0.091854 -0.008619 -0.000658 0.001569 0.001280 -0.005680 14 O 0.042886 0.017910 -0.000044 0.000001 0.000184 0.005382 15 H -0.005243 0.009720 -0.000034 0.000001 0.000033 0.000337 16 Br 0.035129 0.019550 -0.001803 0.001007 -0.000060 -0.000427 17 H 0.001117 0.000317 -0.001029 0.000317 -0.000001 0.000000 18 H -0.015573 0.021325 0.000363 -0.000931 0.000069 0.000000 19 H 0.006361 -0.010091 -0.000691 0.000468 -0.000010 0.000001 13 14 15 16 17 18 1 C -0.000345 -0.000033 0.000048 -0.034010 0.405228 0.415231 2 O -0.003070 -0.000082 0.000223 -0.013505 -0.049085 -0.060738 3 C -0.005072 0.000993 0.009792 0.162617 0.013949 0.034984 4 C 0.720116 -0.050468 -0.010030 -0.356268 0.000272 -0.037203 5 C -1.086643 -0.092948 -0.073403 0.167044 -0.003421 0.000154 6 C -0.664284 0.023581 -0.017005 0.129535 0.000116 0.008715 7 C 0.091854 0.042886 -0.005243 0.035129 0.001117 -0.015573 8 C -0.008619 0.017910 0.009720 0.019550 0.000317 0.021325 9 O -0.000658 -0.000044 -0.000034 -0.001803 -0.001029 0.000363 10 H 0.001569 0.000001 0.000001 0.001007 0.000317 -0.000931 11 H 0.001280 0.000184 0.000033 -0.000060 -0.000001 0.000069 12 H -0.005680 0.005382 0.000337 -0.000427 0.000000 0.000000 13 C 6.133679 0.349589 0.422184 -0.065827 -0.000449 -0.000022 14 O 0.349589 8.179604 -0.066265 0.003091 0.000000 0.000002 15 H 0.422184 -0.066265 0.613655 0.004801 0.000000 0.000000 16 Br -0.065827 0.003091 0.004801 35.001322 0.002204 -0.000222 17 H -0.000449 0.000000 0.000000 0.002204 0.548081 -0.028378 18 H -0.000022 0.000002 0.000000 -0.000222 -0.028378 0.566044 19 H 0.002005 0.000000 -0.000007 0.006079 -0.026512 -0.039102 19 1 C 0.413183 2 O -0.035547 3 C -0.030636 4 C 0.034110 5 C -0.003956 6 C -0.003294 7 C 0.006361 8 C -0.010091 9 O -0.000691 10 H 0.000468 11 H -0.000010 12 H 0.000001 13 C 0.002005 14 O 0.000000 15 H -0.000007 16 Br 0.006079 17 H -0.026512 18 H -0.039102 19 H 0.540885 Mulliken charges: 1 1 C -0.172566 2 O -0.500000 3 C -0.196673 4 C 0.294437 5 C 0.311528 6 C -0.263576 7 C -0.099573 8 C 0.355271 9 O -0.444778 10 H 0.304497 11 H 0.105460 12 H 0.130717 13 C 0.118393 14 O -0.413382 15 H 0.111193 16 Br -0.060259 17 H 0.137274 18 H 0.135281 19 H 0.146756 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.246745 2 O -0.500000 3 C -0.196673 4 C 0.294437 5 C 0.311528 6 C -0.132859 7 C 0.005887 8 C 0.355271 9 O -0.140282 13 C 0.229586 14 O -0.413382 16 Br -0.060259 Electronic spatial extent (au): = 2723.9232 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8568 Y= -1.9417 Z= 0.8717 Tot= 4.4051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.6516 YY= -81.2448 ZZ= -82.7587 XY= 3.1641 XZ= 3.4742 YZ= -2.5778 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7666 YY= 2.6402 ZZ= 1.1263 XY= 3.1641 XZ= 3.4742 YZ= -2.5778 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 49.5425 YYY= -55.5080 ZZZ= -5.1036 XYY= 6.9881 XXY= -69.4963 XXZ= -2.9401 XZZ= -4.0659 YZZ= -21.7680 YYZ= 0.5859 XYZ= -1.9050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1845.3471 YYYY= -1304.7636 ZZZZ= -153.0211 XXXY= 101.4050 XXXZ= 18.4010 YYYX= 61.9950 YYYZ= 8.7181 ZZZX= 0.1031 ZZZY= 8.1320 XXYY= -598.6627 XXZZ= -311.6462 YYZZ= -270.5417 XXYZ= -16.2292 YYXZ= 15.0602 ZZXY= 10.3341 N-N= 9.869884052429D+02 E-N=-9.376990938689D+03 KE= 3.104186441706D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.838759 595.073715 2 O -62.492913 116.676887 3 O -56.312871 116.511263 4 O -56.308885 116.520434 5 O -56.308666 116.519484 6 O -19.183977 29.127124 7 O -19.179239 29.128029 8 O -19.123847 29.127812 9 O -10.269650 15.955096 10 O -10.264343 15.955188 11 O -10.260838 15.952652 12 O -10.260234 15.957557 13 O -10.243686 15.957854 14 O -10.205135 15.951418 15 O -10.202624 15.952008 16 O -10.197329 15.951076 17 O -8.711193 28.028632 18 O -6.542499 25.954942 19 O -6.529791 25.987474 20 O -6.529158 25.989039 21 O -2.652839 21.467497 22 O -2.649210 21.493133 23 O -2.648784 21.487444 24 O -2.638627 21.517587 25 O -2.638604 21.519852 26 O -1.109679 2.465385 27 O -1.078842 2.665502 28 O -1.053789 2.701970 29 O -0.897962 1.744799 30 O -0.829773 2.644598 31 O -0.787945 1.793065 32 O -0.763623 2.394305 33 O -0.718136 1.791059 34 O -0.675105 1.773972 35 O -0.634460 1.829458 36 O -0.599613 1.791409 37 O -0.583437 1.672778 38 O -0.533800 1.737930 39 O -0.522842 1.679943 40 O -0.503186 1.461940 41 O -0.497915 1.428933 42 O -0.470049 1.376589 43 O -0.450356 1.877239 44 O -0.447363 2.163787 45 O -0.441219 1.517585 46 O -0.425769 1.891571 47 O -0.418857 1.882908 48 O -0.415140 1.643483 49 O -0.394057 1.843991 50 O -0.377612 1.919561 51 O -0.368659 1.950976 52 O -0.330703 1.932373 53 O -0.320951 2.247135 54 O -0.314686 2.677498 55 O -0.269191 1.794694 56 O -0.265899 2.317680 57 O -0.255796 1.715908 58 V -0.078667 1.701935 59 V -0.042147 1.518857 60 V -0.035176 1.946340 61 V -0.011304 0.655428 62 V 0.005663 0.678605 63 V 0.012118 0.363569 64 V 0.017718 0.615986 65 V 0.022139 1.204608 66 V 0.030981 0.401911 67 V 0.037506 0.325843 68 V 0.045740 0.514986 69 V 0.050439 0.499864 70 V 0.054647 0.380844 71 V 0.064429 0.476251 72 V 0.068299 0.324333 73 V 0.072369 0.444731 74 V 0.081255 0.372407 75 V 0.085016 0.432255 76 V 0.087491 0.412366 77 V 0.096701 0.516811 78 V 0.099970 0.459235 79 V 0.106107 0.460839 80 V 0.120218 0.680007 81 V 0.124848 0.502657 82 V 0.129217 0.550119 83 V 0.134994 0.775196 84 V 0.140409 0.657327 85 V 0.144545 0.926098 86 V 0.149522 0.820300 87 V 0.154262 0.741698 88 V 0.159063 0.943148 89 V 0.163446 0.550089 90 V 0.169383 1.067383 91 V 0.172290 0.585247 92 V 0.174667 0.850606 93 V 0.190337 0.986718 94 V 0.192424 0.648180 95 V 0.195629 0.918213 96 V 0.200281 1.066189 97 V 0.208320 0.694222 98 V 0.209746 0.572613 99 V 0.213468 0.923966 100 V 0.220495 1.049120 101 V 0.230327 0.899825 102 V 0.235749 0.773151 103 V 0.240936 0.547509 104 V 0.244915 0.845254 105 V 0.253925 1.305428 106 V 0.258712 0.956988 107 V 0.261153 1.470258 108 V 0.267337 0.967141 109 V 0.277210 0.926185 110 V 0.281219 0.817056 111 V 0.289140 1.047111 112 V 0.296904 1.098930 113 V 0.308822 1.330011 114 V 0.313655 1.138287 115 V 0.316439 0.986625 116 V 0.322761 1.198201 117 V 0.327847 1.129368 118 V 0.334445 0.890043 119 V 0.342398 1.437359 120 V 0.344064 1.328850 121 V 0.347379 1.305337 122 V 0.360453 1.130161 123 V 0.370523 1.642897 124 V 0.381018 1.249393 125 V 0.398331 1.434712 126 V 0.403010 1.742464 127 V 0.411293 1.249674 128 V 0.429575 1.378594 129 V 0.433353 1.678023 130 V 0.439256 1.512979 131 V 0.451393 1.651947 132 V 0.474321 1.738261 133 V 0.480231 1.448920 134 V 0.491185 1.651358 135 V 0.499052 1.295504 136 V 0.503888 1.591357 137 V 0.517430 1.801027 138 V 0.526052 1.557157 139 V 0.529054 1.552188 140 V 0.543556 1.570089 141 V 0.552976 1.716034 142 V 0.560206 1.653366 143 V 0.568858 1.602985 144 V 0.578069 1.663669 145 V 0.584869 1.558849 146 V 0.589516 1.888930 147 V 0.599929 1.684339 148 V 0.613317 1.548281 149 V 0.615459 1.644493 150 V 0.618863 1.663699 151 V 0.625775 1.671048 152 V 0.628452 1.881694 153 V 0.645720 1.789722 154 V 0.661837 1.620387 155 V 0.666621 2.062739 156 V 0.677724 2.189662 157 V 0.685397 1.595702 158 V 0.697090 2.156888 159 V 0.707248 2.268358 160 V 0.711264 1.678959 161 V 0.727901 1.630460 162 V 0.733446 1.888818 163 V 0.744962 2.006356 164 V 0.753281 1.817530 165 V 0.767971 2.011239 166 V 0.777886 1.765320 167 V 0.794895 1.936129 168 V 0.797578 1.863799 169 V 0.818038 1.780578 170 V 0.825735 1.851069 171 V 0.829410 1.948566 172 V 0.842307 1.816852 173 V 0.865648 2.100284 174 V 0.870970 1.741574 175 V 0.887867 1.874113 176 V 0.895012 1.844778 177 V 0.910618 1.854583 178 V 0.933725 2.025373 179 V 0.941962 2.293734 180 V 0.993033 1.885499 181 V 1.006708 1.888648 182 V 1.009048 1.904149 183 V 1.017230 1.971881 184 V 1.021444 1.808501 185 V 1.040575 2.385651 186 V 1.050005 2.032797 187 V 1.059966 1.971976 188 V 1.074176 2.044793 189 V 1.092988 2.154780 190 V 1.104872 2.081639 191 V 1.118271 2.031204 192 V 1.127459 2.081970 193 V 1.131671 2.149970 194 V 1.141294 2.466754 195 V 1.164303 2.301064 196 V 1.170643 2.334259 197 V 1.191578 2.306937 198 V 1.198703 2.147562 199 V 1.211160 2.126131 200 V 1.219792 2.407547 201 V 1.229272 2.161498 202 V 1.244809 2.198086 203 V 1.256158 2.319577 204 V 1.284261 2.653357 205 V 1.293972 2.700326 206 V 1.302553 2.694094 207 V 1.316031 2.679198 208 V 1.330292 2.565613 209 V 1.342101 2.491866 210 V 1.357843 2.421209 211 V 1.360341 2.438300 212 V 1.400565 2.523599 213 V 1.403825 2.723780 214 V 1.421603 2.676152 215 V 1.441847 2.213627 216 V 1.487085 2.980268 217 V 1.531737 2.690308 218 V 1.540721 2.933371 219 V 1.556569 2.545296 220 V 1.562936 3.031339 221 V 1.580496 2.872107 222 V 1.597039 2.845010 223 V 1.625766 3.474300 224 V 1.652971 3.396627 225 V 1.671409 3.317090 226 V 1.683371 3.222402 227 V 1.691492 2.838693 228 V 1.714211 2.684900 229 V 1.738788 3.410532 230 V 1.749388 3.125167 231 V 1.771183 2.977962 232 V 1.779212 2.976591 233 V 1.820372 3.404421 234 V 1.833072 5.076403 235 V 1.862933 4.029009 236 V 1.881428 3.656554 237 V 1.886695 4.928271 238 V 1.909578 3.763296 239 V 1.917946 3.933806 240 V 1.920738 5.194053 241 V 1.945054 4.352147 242 V 1.954291 3.275883 243 V 1.984226 3.466285 244 V 2.004806 3.715393 245 V 2.027806 5.097336 246 V 2.049417 4.485338 247 V 2.080302 4.514796 248 V 2.120071 3.080277 249 V 2.142021 4.134052 250 V 2.162248 4.651182 251 V 2.172436 4.334604 252 V 2.204248 4.538928 253 V 2.222278 4.421687 254 V 2.228331 4.170820 255 V 2.262774 4.480843 256 V 2.299067 4.303189 257 V 2.333478 4.683399 258 V 2.339864 4.412286 259 V 2.374133 3.753824 260 V 2.381534 5.242636 261 V 2.387012 4.775761 262 V 2.420570 3.988922 263 V 2.488791 4.391497 264 V 2.506588 4.245466 265 V 2.544020 4.304117 266 V 2.574928 4.083686 267 V 2.605230 4.271088 268 V 2.625523 5.583778 269 V 2.638217 4.134109 270 V 2.669519 4.430853 271 V 2.694507 4.446888 272 V 2.701829 4.419465 273 V 2.711674 4.913272 274 V 2.738185 4.853457 275 V 2.741945 4.667792 276 V 2.755046 4.474595 277 V 2.845719 6.081398 278 V 2.854757 6.052824 279 V 2.871125 4.588091 280 V 2.890057 6.123329 281 V 2.900498 5.749335 282 V 2.936486 5.346382 283 V 2.977641 5.031061 284 V 3.036059 5.848878 285 V 3.051059 5.458228 286 V 3.076312 5.012417 287 V 3.100619 5.637920 288 V 3.111653 6.246831 289 V 3.119582 5.392740 290 V 3.149719 5.217814 291 V 3.158350 5.733045 292 V 3.194879 5.665603 293 V 3.232728 5.769893 294 V 3.270679 5.403883 295 V 3.287494 5.062961 296 V 3.306694 5.259523 297 V 3.315153 5.136054 298 V 3.332757 5.858761 299 V 3.346539 5.682316 300 V 3.365117 5.130653 301 V 3.398522 5.702774 302 V 3.401068 6.030416 303 V 3.414510 5.393637 304 V 3.418317 5.848386 305 V 3.440802 5.625863 306 V 3.447623 5.928636 307 V 3.461377 6.149634 308 V 3.484848 5.718202 309 V 3.495554 6.279558 310 V 3.544035 6.047475 311 V 3.563946 5.446276 312 V 3.574650 5.925863 313 V 3.586776 6.388333 314 V 3.590947 6.097524 315 V 3.606221 5.429805 316 V 3.611893 5.476231 317 V 3.649008 5.785898 318 V 3.675415 6.678713 319 V 3.695461 6.302369 320 V 3.703683 5.777020 321 V 3.708315 6.254219 322 V 3.735749 6.192450 323 V 3.775133 5.595240 324 V 3.801867 6.312753 325 V 3.859036 6.402349 326 V 3.868937 6.102150 327 V 3.929749 6.356427 328 V 3.961088 6.294732 329 V 3.982649 6.493344 330 V 4.017604 6.352816 331 V 4.040086 6.636755 332 V 4.094904 6.240457 333 V 4.135786 6.422869 334 V 4.166302 6.233635 335 V 4.197507 6.440926 336 V 4.218393 6.294380 337 V 4.391156 7.006486 338 V 4.458516 7.014413 339 V 4.659271 7.337346 340 V 4.695270 7.781895 341 V 4.831887 8.294874 342 V 5.001339 11.797446 343 V 5.042138 11.789971 344 V 5.176109 9.983531 345 V 5.250648 11.749809 346 V 5.276375 10.467669 347 V 5.365747 11.678654 348 V 5.585152 11.900480 349 V 5.775932 12.128314 350 V 5.987004 12.279411 351 V 6.033390 12.293868 352 V 6.206333 20.508767 353 V 6.249678 20.523369 354 V 6.271795 20.473973 355 V 6.429577 21.754931 356 V 6.438485 20.715741 357 V 6.790274 10.195250 358 V 6.826686 10.299988 359 V 6.862943 10.298439 360 V 6.921515 10.859663 361 V 6.968473 19.257473 362 V 6.984895 10.466335 363 V 7.010375 11.011152 364 V 7.015929 16.674847 365 V 7.055453 12.665906 366 V 7.165102 10.704082 367 V 7.216741 10.657720 368 V 7.246617 10.701921 369 V 7.271971 10.877596 370 V 7.303844 10.840099 371 V 7.338919 10.972781 372 V 7.492467 11.004387 373 V 7.568998 30.976077 374 V 7.713833 31.034542 375 V 7.923742 31.132356 376 V 23.626256 60.260512 377 V 23.931770 60.335610 378 V 23.950485 60.364414 379 V 24.049024 60.410842 380 V 24.060107 60.405154 381 V 24.113742 60.455298 382 V 24.167397 60.498130 383 V 24.172846 60.473588 384 V 48.126891 178.551512 385 V 49.957323 123.690437 386 V 49.997994 123.695623 387 V 50.021162 123.678887 388 V 289.775036 757.842612 389 V 289.919049 757.959544 390 V 290.137281 758.142745 391 V 1020.973900 2598.804389 Total kinetic energy from orbitals= 3.104186441706D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/153784/Gau-20772.EIn" output file "/scratch/webmo-13362/153784/Gau-20772.EOu" message file "/scratch/webmo-13362/153784/Gau-20772.EMs" fchk file "/scratch/webmo-13362/153784/Gau-20772.EFC" mat. el file "/scratch/webmo-13362/153784/Gau-20772.EUF" Writing Wrt12E file "/scratch/webmo-13362/153784/Gau-20772.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 77028 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: 2-​bromo-​4-​hydroxy-​3-​methoxy-benzaldehyde Interatomic linear dependence detected; s-type subshell on C 3 discarded FIXDM: density matrix trace differs from integer value by -0.00001e; fixed NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99998 -10.24356 2 C 1 s Val( 2s) 1.09708 -0.23170 3 C 1 s Ryd( 3s) 0.00185 0.95221 4 C 1 s Ryd( 4s) 0.00006 4.89668 5 C 1 s Ryd( 5s) 0.00001 17.22207 6 C 1 px Val( 2p) 1.15985 -0.13218 7 C 1 px Ryd( 3p) 0.00092 0.72165 8 C 1 px Ryd( 4p) 0.00014 1.71788 9 C 1 px Ryd( 5p) 0.00003 2.04515 10 C 1 py Val( 2p) 1.07853 -0.12461 11 C 1 py Ryd( 3p) 0.00097 0.74615 12 C 1 py Ryd( 4p) 0.00015 1.71152 13 C 1 py Ryd( 5p) 0.00003 1.96040 14 C 1 pz Val( 2p) 0.85398 -0.09728 15 C 1 pz Ryd( 3p) 0.00308 0.69358 16 C 1 pz Ryd( 4p) 0.00013 1.66389 17 C 1 pz Ryd( 5p) 0.00003 1.97223 18 C 1 dxy Ryd( 3d) 0.00160 2.05285 19 C 1 dxy Ryd( 4d) 0.00002 2.98670 20 C 1 dxz Ryd( 3d) 0.00139 1.93454 21 C 1 dxz Ryd( 4d) 0.00005 2.84130 22 C 1 dyz Ryd( 3d) 0.00182 2.12902 23 C 1 dyz Ryd( 4d) 0.00004 3.01205 24 C 1 dx2y2 Ryd( 3d) 0.00071 1.71518 25 C 1 dx2y2 Ryd( 4d) 0.00008 2.79584 26 C 1 dz2 Ryd( 3d) 0.00089 1.91453 27 C 1 dz2 Ryd( 4d) 0.00009 2.86436 28 O 2 s Cor( 1s) 1.99999 -19.17916 29 O 2 s Val( 2s) 1.60703 -0.74152 30 O 2 s Ryd( 3s) 0.00263 2.16445 31 O 2 s Ryd( 4s) 0.00013 1.86778 32 O 2 s Ryd( 5s) 0.00000 48.98155 33 O 2 px Val( 2p) 1.71509 -0.33403 34 O 2 px Ryd( 3p) 0.00474 0.70910 35 O 2 px Ryd( 4p) 0.00053 0.96525 36 O 2 px Ryd( 5p) 0.00001 5.19072 37 O 2 py Val( 2p) 1.62261 -0.32628 38 O 2 py Ryd( 3p) 0.00330 0.83364 39 O 2 py Ryd( 4p) 0.00046 0.96041 40 O 2 py Ryd( 5p) 0.00002 5.03746 41 O 2 pz Val( 2p) 1.62225 -0.33874 42 O 2 pz Ryd( 3p) 0.00269 0.73786 43 O 2 pz Ryd( 4p) 0.00031 0.94488 44 O 2 pz Ryd( 5p) 0.00001 4.87334 45 O 2 dxy Ryd( 3d) 0.00198 2.04378 46 O 2 dxy Ryd( 4d) 0.00003 7.00550 47 O 2 dxz Ryd( 3d) 0.00184 1.84520 48 O 2 dxz Ryd( 4d) 0.00004 6.98037 49 O 2 dyz Ryd( 3d) 0.00240 1.96979 50 O 2 dyz Ryd( 4d) 0.00003 7.05384 51 O 2 dx2y2 Ryd( 3d) 0.00083 2.00938 52 O 2 dx2y2 Ryd( 4d) 0.00005 7.03526 53 O 2 dz2 Ryd( 3d) 0.00324 2.03620 54 O 2 dz2 Ryd( 4d) 0.00003 7.11398 55 C 3 s Cor( 1s) 1.99999 -10.26052 56 C 3 s Val( 2s) 0.81394 -0.10469 57 C 3 s Ryd( 3s) 0.00096 1.38695 58 C 3 s Ryd( 4s) 0.00002 18.56191 59 C 3 px Val( 2p) 0.97928 -0.06335 60 C 3 px Ryd( 3p) 0.00434 1.27961 61 C 3 px Ryd( 4p) 0.00049 1.45222 62 C 3 px Ryd( 5p) 0.00016 2.94217 63 C 3 py Val( 2p) 0.90020 -0.04967 64 C 3 py Ryd( 3p) 0.00630 1.30386 65 C 3 py Ryd( 4p) 0.00038 1.60260 66 C 3 py Ryd( 5p) 0.00024 3.24504 67 C 3 pz Val( 2p) 1.06834 -0.15314 68 C 3 pz Ryd( 3p) 0.00359 0.60693 69 C 3 pz Ryd( 4p) 0.00026 0.86055 70 C 3 pz Ryd( 5p) 0.00005 2.33069 71 C 3 dxy Ryd( 3d) 0.00136 2.51849 72 C 3 dxy Ryd( 4d) 0.00051 3.77560 73 C 3 dxz Ryd( 3d) 0.00072 1.71284 74 C 3 dxz Ryd( 4d) 0.00023 2.94306 75 C 3 dyz Ryd( 3d) 0.00095 1.72653 76 C 3 dyz Ryd( 4d) 0.00024 2.91807 77 C 3 dx2y2 Ryd( 3d) 0.00174 2.59156 78 C 3 dx2y2 Ryd( 4d) 0.00025 3.72871 79 C 3 dz2 Ryd( 3d) 0.00149 2.24418 80 C 3 dz2 Ryd( 4d) 0.00028 3.14070 81 C 4 s Cor( 1s) 1.99998 -10.26033 82 C 4 s Val( 2s) 0.95218 -0.17031 83 C 4 s Ryd( 3s) 0.00118 1.45215 84 C 4 s Ryd( 4s) 0.00043 2.49097 85 C 4 s Ryd( 5s) 0.00001 21.15583 86 C 4 px Val( 2p) 1.05802 -0.07099 87 C 4 px Ryd( 3p) 0.00497 0.92679 88 C 4 px Ryd( 4p) 0.00033 1.66061 89 C 4 px Ryd( 5p) 0.00008 3.72647 90 C 4 py Val( 2p) 0.99114 -0.12642 91 C 4 py Ryd( 3p) 0.00556 1.13952 92 C 4 py Ryd( 4p) 0.00025 1.02105 93 C 4 py Ryd( 5p) 0.00011 3.89881 94 C 4 pz Val( 2p) 1.05745 -0.16782 95 C 4 pz Ryd( 3p) 0.00114 0.54040 96 C 4 pz Ryd( 4p) 0.00019 0.60443 97 C 4 pz Ryd( 5p) 0.00001 2.69993 98 C 4 dxy Ryd( 3d) 0.00175 1.89768 99 C 4 dxy Ryd( 4d) 0.00034 3.85229 100 C 4 dxz Ryd( 3d) 0.00091 1.19158 101 C 4 dxz Ryd( 4d) 0.00013 3.34796 102 C 4 dyz Ryd( 3d) 0.00147 1.06931 103 C 4 dyz Ryd( 4d) 0.00011 3.33500 104 C 4 dx2y2 Ryd( 3d) 0.00221 1.99596 105 C 4 dx2y2 Ryd( 4d) 0.00041 3.86236 106 C 4 dz2 Ryd( 3d) 0.00312 1.81046 107 C 4 dz2 Ryd( 4d) 0.00015 3.54778 108 C 5 s Cor( 1s) 1.99999 -10.20500 109 C 5 s Val( 2s) 0.91207 -0.09045 110 C 5 s Ryd( 3s) 0.00121 1.24371 111 C 5 s Ryd( 4s) 0.00032 4.94077 112 C 5 s Ryd( 5s) 0.00001 16.29334 113 C 5 px Val( 2p) 1.10726 -0.06858 114 C 5 px Ryd( 3p) 0.00552 1.39339 115 C 5 px Ryd( 4p) 0.00043 2.18282 116 C 5 px Ryd( 5p) 0.00007 3.69315 117 C 5 py Val( 2p) 1.09817 -0.05883 118 C 5 py Ryd( 3p) 0.00492 1.10887 119 C 5 py Ryd( 4p) 0.00045 1.36429 120 C 5 py Ryd( 5p) 0.00008 3.10090 121 C 5 pz Val( 2p) 1.08324 -0.13374 122 C 5 pz Ryd( 3p) 0.00124 0.51298 123 C 5 pz Ryd( 4p) 0.00020 0.72812 124 C 5 pz Ryd( 5p) 0.00001 2.45731 125 C 5 dxy Ryd( 3d) 0.00085 2.38995 126 C 5 dxy Ryd( 4d) 0.00048 3.80555 127 C 5 dxz Ryd( 3d) 0.00044 1.68068 128 C 5 dxz Ryd( 4d) 0.00007 2.92706 129 C 5 dyz Ryd( 3d) 0.00040 1.68593 130 C 5 dyz Ryd( 4d) 0.00009 2.93213 131 C 5 dx2y2 Ryd( 3d) 0.00079 2.61834 132 C 5 dx2y2 Ryd( 4d) 0.00047 3.67870 133 C 5 dz2 Ryd( 3d) 0.00105 2.22728 134 C 5 dz2 Ryd( 4d) 0.00012 3.33396 135 C 6 s Cor( 1s) 1.99999 -10.20252 136 C 6 s Val( 2s) 0.94729 -0.10255 137 C 6 s Ryd( 3s) 0.00126 1.34530 138 C 6 s Ryd( 4s) 0.00004 8.21976 139 C 6 s Ryd( 5s) 0.00001 12.46619 140 C 6 px Val( 2p) 1.10207 -0.03884 141 C 6 px Ryd( 3p) 0.00481 1.20630 142 C 6 px Ryd( 4p) 0.00025 0.79509 143 C 6 px Ryd( 5p) 0.00012 3.53390 144 C 6 py Val( 2p) 1.12082 -0.04832 145 C 6 py Ryd( 3p) 0.00501 1.08482 146 C 6 py Ryd( 4p) 0.00018 0.75580 147 C 6 py Ryd( 5p) 0.00009 3.49578 148 C 6 pz Val( 2p) 0.93544 -0.12669 149 C 6 pz Ryd( 3p) 0.00054 0.53116 150 C 6 pz Ryd( 4p) 0.00036 0.31270 151 C 6 pz Ryd( 5p) 0.00000 2.76979 152 C 6 dxy Ryd( 3d) 0.00054 2.54646 153 C 6 dxy Ryd( 4d) 0.00049 3.74178 154 C 6 dxz Ryd( 3d) 0.00056 1.52822 155 C 6 dxz Ryd( 4d) 0.00007 2.95171 156 C 6 dyz Ryd( 3d) 0.00041 1.51122 157 C 6 dyz Ryd( 4d) 0.00008 2.94135 158 C 6 dx2y2 Ryd( 3d) 0.00102 2.43282 159 C 6 dx2y2 Ryd( 4d) 0.00021 3.70097 160 C 6 dz2 Ryd( 3d) 0.00127 2.03851 161 C 6 dz2 Ryd( 4d) 0.00009 3.31792 162 C 7 s Cor( 1s) 1.99999 -10.19724 163 C 7 s Val( 2s) 0.95389 -0.10856 164 C 7 s Ryd( 3s) 0.00126 1.25914 165 C 7 s Ryd( 4s) 0.00004 2.54212 166 C 7 s Ryd( 5s) 0.00001 19.17312 167 C 7 px Val( 2p) 1.08239 -0.04357 168 C 7 px Ryd( 3p) 0.00476 0.96541 169 C 7 px Ryd( 4p) 0.00020 1.65284 170 C 7 px Ryd( 5p) 0.00008 2.92184 171 C 7 py Val( 2p) 1.15583 -0.06975 172 C 7 py Ryd( 3p) 0.00448 1.38447 173 C 7 py Ryd( 4p) 0.00022 1.18783 174 C 7 py Ryd( 5p) 0.00006 3.11530 175 C 7 pz Val( 2p) 1.03970 -0.13364 176 C 7 pz Ryd( 3p) 0.00132 0.52382 177 C 7 pz Ryd( 4p) 0.00035 0.63495 178 C 7 pz Ryd( 5p) 0.00001 2.44253 179 C 7 dxy Ryd( 3d) 0.00098 2.51304 180 C 7 dxy Ryd( 4d) 0.00036 3.74715 181 C 7 dxz Ryd( 3d) 0.00033 1.48201 182 C 7 dxz Ryd( 4d) 0.00008 3.04484 183 C 7 dyz Ryd( 3d) 0.00078 1.43149 184 C 7 dyz Ryd( 4d) 0.00004 2.99800 185 C 7 dx2y2 Ryd( 3d) 0.00065 2.48123 186 C 7 dx2y2 Ryd( 4d) 0.00031 3.76025 187 C 7 dz2 Ryd( 3d) 0.00138 2.04943 188 C 7 dz2 Ryd( 4d) 0.00006 3.37002 189 C 8 s Cor( 1s) 1.99999 -10.26953 190 C 8 s Val( 2s) 0.83704 -0.09948 191 C 8 s Ryd( 3s) 0.00183 1.43849 192 C 8 s Ryd( 4s) 0.00019 7.45223 193 C 8 s Ryd( 5s) 0.00003 9.49659 194 C 8 px Val( 2p) 0.78239 -0.03880 195 C 8 px Ryd( 3p) 0.00773 1.16020 196 C 8 px Ryd( 4p) 0.00023 0.79263 197 C 8 px Ryd( 5p) 0.00015 3.64357 198 C 8 py Val( 2p) 1.07806 -0.05777 199 C 8 py Ryd( 3p) 0.00423 1.41833 200 C 8 py Ryd( 4p) 0.00031 0.86657 201 C 8 py Ryd( 5p) 0.00028 2.85854 202 C 8 pz Val( 2p) 0.94627 -0.14612 203 C 8 pz Ryd( 3p) 0.00054 0.63412 204 C 8 pz Ryd( 4p) 0.00031 0.41601 205 C 8 pz Ryd( 5p) 0.00004 2.61950 206 C 8 dxy Ryd( 3d) 0.00120 2.80732 207 C 8 dxy Ryd( 4d) 0.00034 3.70496 208 C 8 dxz Ryd( 3d) 0.00182 1.93737 209 C 8 dxz Ryd( 4d) 0.00009 2.70710 210 C 8 dyz Ryd( 3d) 0.00062 1.87770 211 C 8 dyz Ryd( 4d) 0.00008 2.72830 212 C 8 dx2y2 Ryd( 3d) 0.00095 2.75612 213 C 8 dx2y2 Ryd( 4d) 0.00054 3.70907 214 C 8 dz2 Ryd( 3d) 0.00101 2.56840 215 C 8 dz2 Ryd( 4d) 0.00020 3.25247 216 O 9 s Cor( 1s) 1.99999 -19.18379 217 O 9 s Val( 2s) 1.65655 -0.76466 218 O 9 s Ryd( 3s) 0.00017 2.56679 219 O 9 s Ryd( 4s) 0.00006 1.68720 220 O 9 s Ryd( 5s) 0.00000 48.40476 221 O 9 px Val( 2p) 1.47348 -0.33274 222 O 9 px Ryd( 3p) 0.00142 0.55380 223 O 9 px Ryd( 4p) 0.00031 0.99236 224 O 9 px Ryd( 5p) 0.00001 5.46814 225 O 9 py Val( 2p) 1.68319 -0.34572 226 O 9 py Ryd( 3p) 0.00226 0.73829 227 O 9 py Ryd( 4p) 0.00017 1.10706 228 O 9 py Ryd( 5p) 0.00001 5.35937 229 O 9 pz Val( 2p) 1.83245 -0.34697 230 O 9 pz Ryd( 3p) 0.00270 0.44097 231 O 9 pz Ryd( 4p) 0.00008 0.96746 232 O 9 pz Ryd( 5p) 0.00000 4.92783 233 O 9 dxy Ryd( 3d) 0.00281 2.05901 234 O 9 dxy Ryd( 4d) 0.00005 7.07560 235 O 9 dxz Ryd( 3d) 0.00137 1.77054 236 O 9 dxz Ryd( 4d) 0.00002 6.90581 237 O 9 dyz Ryd( 3d) 0.00268 1.60020 238 O 9 dyz Ryd( 4d) 0.00001 6.78134 239 O 9 dx2y2 Ryd( 3d) 0.00531 2.13512 240 O 9 dx2y2 Ryd( 4d) 0.00001 7.07417 241 O 9 dz2 Ryd( 3d) 0.00262 1.85776 242 O 9 dz2 Ryd( 4d) 0.00001 6.90612 243 H 10 s Val( 1s) 0.50543 0.09291 244 H 10 s Ryd( 2s) 0.00159 1.45741 245 H 10 s Ryd( 3s) 0.00020 1.64368 246 H 10 px Ryd( 2p) 0.00038 2.16927 247 H 10 py Ryd( 2p) 0.00057 2.64007 248 H 10 pz Ryd( 2p) 0.00088 1.82494 249 H 11 s Val( 1s) 0.77092 0.04638 250 H 11 s Ryd( 2s) 0.00134 0.57894 251 H 11 s Ryd( 3s) 0.00019 2.34587 252 H 11 px Ryd( 2p) 0.00015 2.27075 253 H 11 py Ryd( 2p) 0.00058 2.55152 254 H 11 pz Ryd( 2p) 0.00013 1.81300 255 H 12 s Val( 1s) 0.76099 0.06564 256 H 12 s Ryd( 2s) 0.00169 0.72897 257 H 12 s Ryd( 3s) 0.00026 2.27519 258 H 12 px Ryd( 2p) 0.00038 2.37990 259 H 12 py Ryd( 2p) 0.00042 2.45333 260 H 12 pz Ryd( 2p) 0.00011 1.81070 261 C 13 s Cor( 1s) 1.99998 -10.26423 262 C 13 s Val( 2s) 0.91567 -0.13620 263 C 13 s Ryd( 3s) 0.00921 0.87240 264 C 13 s Ryd( 4s) 0.00007 13.13886 265 C 13 s Ryd( 5s) 0.00002 5.40285 266 C 13 px Val( 2p) 0.92682 -0.01514 267 C 13 px Ryd( 3p) 0.00758 1.18045 268 C 13 px Ryd( 5p) 0.00012 1.89384 269 C 13 px Ryd( 4p) 0.00018 2.64513 270 C 13 py Val( 2p) 0.97450 -0.03774 271 C 13 py Ryd( 3p) 0.00856 1.27208 272 C 13 py Ryd( 4p) 0.00016 1.91703 273 C 13 py Ryd( 5p) 0.00010 1.78712 274 C 13 pz Val( 2p) 0.72886 -0.12858 275 C 13 pz Ryd( 3p) 0.00082 0.73910 276 C 13 pz Ryd( 4p) 0.00027 1.19556 277 C 13 pz Ryd( 5p) 0.00001 1.57428 278 C 13 dxy Ryd( 3d) 0.00118 2.80436 279 C 13 dxy Ryd( 4d) 0.00026 3.00612 280 C 13 dxz Ryd( 3d) 0.00099 2.25433 281 C 13 dxz Ryd( 4d) 0.00009 2.26003 282 C 13 dyz Ryd( 3d) 0.00069 2.24124 283 C 13 dyz Ryd( 4d) 0.00003 2.10284 284 C 13 dx2y2 Ryd( 3d) 0.00272 2.81965 285 C 13 dx2y2 Ryd( 4d) 0.00011 3.13164 286 C 13 dz2 Ryd( 3d) 0.00054 2.48318 287 C 13 dz2 Ryd( 4d) 0.00009 2.65981 288 O 14 s Cor( 1s) 1.99999 -19.12312 289 O 14 s Val( 2s) 1.70600 -0.68267 290 O 14 s Ryd( 3s) 0.00099 2.88354 291 O 14 s Ryd( 4s) 0.00005 1.38484 292 O 14 s Ryd( 5s) 0.00000 47.20601 293 O 14 px Val( 2p) 1.75802 -0.27665 294 O 14 px Ryd( 3p) 0.00290 0.92448 295 O 14 px Ryd( 4p) 0.00014 1.09865 296 O 14 px Ryd( 5p) 0.00001 5.41002 297 O 14 py Val( 2p) 1.69130 -0.27805 298 O 14 py Ryd( 3p) 0.00186 0.70827 299 O 14 py Ryd( 4p) 0.00012 1.21235 300 O 14 py Ryd( 5p) 0.00002 5.46990 301 O 14 pz Val( 2p) 1.36653 -0.25789 302 O 14 pz Ryd( 3p) 0.00080 0.51372 303 O 14 pz Ryd( 4p) 0.00001 1.01149 304 O 14 pz Ryd( 5p) 0.00001 4.87996 305 O 14 dxy Ryd( 3d) 0.00572 2.12918 306 O 14 dxy Ryd( 4d) 0.00001 7.03560 307 O 14 dxz Ryd( 3d) 0.00182 1.68861 308 O 14 dxz Ryd( 4d) 0.00000 6.83601 309 O 14 dyz Ryd( 3d) 0.00269 1.73933 310 O 14 dyz Ryd( 4d) 0.00001 6.88353 311 O 14 dx2y2 Ryd( 3d) 0.00448 1.95186 312 O 14 dx2y2 Ryd( 4d) 0.00006 7.13889 313 O 14 dz2 Ryd( 3d) 0.00197 1.81959 314 O 14 dz2 Ryd( 4d) 0.00000 6.90835 315 H 15 s Val( 1s) 0.86596 -0.00361 316 H 15 s Ryd( 2s) 0.00190 0.58411 317 H 15 s Ryd( 3s) 0.00015 2.27371 318 H 15 px Ryd( 2p) 0.00036 2.16817 319 H 15 py Ryd( 2p) 0.00079 2.62439 320 H 15 pz Ryd( 2p) 0.00007 1.74964 321 Br 16 s Cor( 2s) 2.00000 -62.11581 322 Br 16 s Cor( 1s) 2.00000 -481.66387 323 Br 16 s Cor( 3s) 1.99999 -10.26304 324 Br 16 s Val( 4s) 1.87286 -0.71292 325 Br 16 s Ryd( 5s) 0.00152 1.35198 326 Br 16 s Ryd( 6s) 0.00005 1.59628 327 Br 16 s Ryd( 7s) 0.00000 7.74581 328 Br 16 s Ryd( 9s) 0.00000 973.84160 329 Br 16 s Ryd( 8s) 0.00000 93.02086 330 Br 16 px Cor( 2p) 2.00000 -52.99434 331 Br 16 px Cor( 3p) 2.00000 -9.84541 332 Br 16 px Val( 4p) 1.87280 -0.30170 333 Br 16 px Ryd( 5p) 0.00134 0.55059 334 Br 16 px Ryd( 6p) 0.00006 1.00814 335 Br 16 px Ryd( 7p) 0.00002 1.94537 336 Br 16 px Ryd( 8p) 0.00000 11.80357 337 Br 16 px Ryd( 9p) 0.00000 284.80997 338 Br 16 py Cor( 2p) 2.00000 -52.99742 339 Br 16 py Cor( 3p) 2.00000 -9.85598 340 Br 16 py Val( 4p) 1.22448 -0.25717 341 Br 16 py Ryd( 5p) 0.00302 0.58303 342 Br 16 py Ryd( 6p) 0.00003 1.24091 343 Br 16 py Ryd( 7p) 0.00002 2.24731 344 Br 16 py Ryd( 8p) 0.00000 11.09038 345 Br 16 py Ryd( 9p) 0.00000 284.88594 346 Br 16 pz Cor( 2p) 2.00000 -52.99411 347 Br 16 pz Cor( 3p) 2.00000 -9.84458 348 Br 16 pz Val( 4p) 1.92732 -0.30820 349 Br 16 pz Ryd( 5p) 0.00148 0.44110 350 Br 16 pz Ryd( 6p) 0.00005 0.72773 351 Br 16 pz Ryd( 7p) 0.00001 1.78636 352 Br 16 pz Ryd( 8p) 0.00000 12.08563 353 Br 16 pz Ryd( 9p) 0.00000 284.78487 354 Br 16 dxy Cor( 3d) 1.99993 -2.64872 355 Br 16 dxy Ryd( 4d) 0.00181 1.19090 356 Br 16 dxy Ryd( 5d) 0.00010 2.23957 357 Br 16 dxy Ryd( 6d) 0.00000 6.11572 358 Br 16 dxz Cor( 3d) 1.99998 -2.63976 359 Br 16 dxz Ryd( 4d) 0.00058 0.51694 360 Br 16 dxz Ryd( 5d) 0.00008 1.80427 361 Br 16 dxz Ryd( 6d) 0.00000 6.13334 362 Br 16 dyz Cor( 3d) 1.99997 -2.64798 363 Br 16 dyz Ryd( 4d) 0.00225 0.64886 364 Br 16 dyz Ryd( 5d) 0.00002 1.89118 365 Br 16 dyz Ryd( 6d) 0.00000 6.11838 366 Br 16 dx2y2 Cor( 3d) 1.99992 -2.64875 367 Br 16 dx2y2 Ryd( 4d) 0.00222 1.29634 368 Br 16 dx2y2 Ryd( 5d) 0.00008 2.24410 369 Br 16 dx2y2 Ryd( 6d) 0.00000 6.11560 370 Br 16 dz2 Cor( 3d) 1.99994 -2.64235 371 Br 16 dz2 Ryd( 4d) 0.00147 0.82995 372 Br 16 dz2 Ryd( 5d) 0.00004 1.95542 373 Br 16 dz2 Ryd( 6d) 0.00000 6.11997 374 H 17 s Val( 1s) 0.80817 0.01053 375 H 17 s Ryd( 2s) 0.00045 0.41726 376 H 17 s Ryd( 3s) 0.00004 2.28064 377 H 17 px Ryd( 2p) 0.00029 2.21683 378 H 17 py Ryd( 2p) 0.00030 2.21730 379 H 17 pz Ryd( 2p) 0.00006 1.94054 380 H 18 s Val( 1s) 0.82698 -0.00071 381 H 18 s Ryd( 2s) 0.00115 0.48984 382 H 18 s Ryd( 3s) 0.00007 2.29040 383 H 18 px Ryd( 2p) 0.00012 1.97555 384 H 18 py Ryd( 2p) 0.00027 2.14264 385 H 18 pz Ryd( 2p) 0.00027 2.25132 386 H 19 s Val( 1s) 0.81346 0.01181 387 H 19 s Ryd( 2s) 0.00111 0.50794 388 H 19 s Ryd( 3s) 0.00010 2.23689 389 H 19 px Ryd( 2p) 0.00040 2.28718 390 H 19 py Ryd( 2p) 0.00016 2.06169 391 H 19 pz Ryd( 2p) 0.00014 2.04267 Population inversion found on atom O 2 Population inversion found on atom C 4 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 O 9 Population inversion found on atom C 13 Population inversion found on atom O 14 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.20351 1.99998 4.18944 0.01408 6.20351 O 2 -0.59228 1.99999 6.56698 0.02531 8.59228 C 3 0.21370 1.99999 3.76176 0.02456 5.78630 C 4 -0.08359 1.99998 4.05878 0.02483 6.08359 C 5 -0.21994 1.99999 4.20074 0.01922 6.21994 C 6 -0.12301 1.99999 4.10562 0.01741 6.12301 C 7 -0.24955 1.99999 4.23181 0.01775 6.24955 C 8 0.33353 1.99999 3.64375 0.02273 5.66647 O 9 -0.66775 1.99999 6.64567 0.02209 8.66775 H 10 0.49095 0.00000 0.50543 0.00362 0.50905 H 11 0.22669 0.00000 0.77092 0.00239 0.77331 H 12 0.23615 0.00000 0.76099 0.00286 0.76385 C 13 0.42037 1.99998 3.54586 0.03378 5.57963 O 14 -0.54551 1.99999 6.52185 0.02366 8.54551 H 15 0.13077 0.00000 0.86596 0.00327 0.86923 Br 16 0.08653 27.99973 6.89746 0.01629 34.91347 H 17 0.19070 0.00000 0.80817 0.00114 0.80930 H 18 0.17113 0.00000 0.82698 0.00189 0.82887 H 19 0.18462 0.00000 0.81346 0.00191 0.81538 ==================================================================== * Total * 0.00000 49.99959 63.72163 0.27878 114.00000 Natural Population --------------------------------------------------------- Core 49.99959 ( 99.9992% of 50) Valence 63.72163 ( 99.5651% of 64) Natural Minimal Basis 113.72122 ( 99.7555% of 114) Natural Rydberg Basis 0.27878 ( 0.2445% of 114) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.10)2p( 3.09)3d( 0.01) O 2 [core]2s( 1.61)2p( 4.96)3p( 0.01)3d( 0.01) C 3 [core]2s( 0.81)2p( 2.95)3p( 0.01)3d( 0.01) C 4 [core]2s( 0.95)2p( 3.11)3p( 0.01)3d( 0.01) C 5 [core]2s( 0.91)2p( 3.29)3p( 0.01) C 6 [core]2s( 0.95)2p( 3.16)3p( 0.01) C 7 [core]2s( 0.95)2p( 3.28)3p( 0.01) C 8 [core]2s( 0.84)2p( 2.81)3p( 0.01)3d( 0.01) O 9 [core]2s( 1.66)2p( 4.99)3p( 0.01)3d( 0.01) H 10 1s( 0.51) H 11 1s( 0.77) H 12 1s( 0.76) C 13 [core]2s( 0.92)2p( 2.63)3s( 0.01)3p( 0.02)3d( 0.01) O 14 [core]2s( 1.71)2p( 4.82)3p( 0.01)3d( 0.02) H 15 1s( 0.87) Br 16 [core]4s( 1.87)4p( 5.02)4d( 0.01)5p( 0.01) H 17 1s( 0.81) H 18 1s( 0.83) H 19 1s( 0.81) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 108.54053 5.45947 25 19 0 13 6 7 2 2 1.89 108.54053 5.45947 25 19 0 13 6 7 3 2 1.88 110.46380 3.53620 25 21 0 11 3 4 4 2 1.85 110.32558 3.67442 25 20 0 12 3 4 5 2 1.71 110.95155 3.04845 25 21 0 11 2 4 6 2 1.68 111.59969 2.40031 25 22 0 10 1 4 7 2 1.66 111.59969 2.40031 25 22 0 10 1 4 8 2 1.61 111.59969 2.40031 25 22 0 10 1 4 9 2 1.60 112.07702 1.92298 25 23 0 9 0 4 10 2 1.59 112.07702 1.92298 25 23 0 9 0 4 11 2 1.53 112.07702 1.92298 25 23 0 9 0 4 12 2 1.50 112.07702 1.92298 25 23 0 9 0 4 13 2 1.49 111.58837 2.41163 25 22 0 10 0 5 14 2 1.43 111.58837 2.41163 25 22 0 10 0 5 15 2 1.60 112.07702 1.92298 25 23 0 9 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 49.99959 ( 99.999% of 50) Valence Lewis 62.07743 ( 96.996% of 64) ================== ============================= Total Lewis 112.07702 ( 98.313% of 114) ----------------------------------------------------- Valence non-Lewis 1.76790 ( 1.551% of 114) Rydberg non-Lewis 0.15508 ( 0.136% of 114) ================== ============================= Total non-Lewis 1.92298 ( 1.687% of 114) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99998) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) 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 4. (1.99998) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 1) O 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99998) CR ( 1) C 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 1) O 14 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. (2.00000) CR ( 1)Br 16 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 2)Br 16 s(100.00%) 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99999) CR ( 3)Br 16 s(100.00%) 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR ( 4)Br 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 5)Br 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR ( 6)Br 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (2.00000) CR ( 7)Br 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR ( 8)Br 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 20. (2.00000) CR ( 9)Br 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 21. (1.99993) CR (10)Br 16 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 22. (1.99998) CR (11)Br 16 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 23. (1.99997) CR (12)Br 16 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99992) CR (13)Br 16 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99994) CR (14)Br 16 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 26. (1.94630) LP ( 1) O 2 s( 41.95%)p 1.38( 57.95%)d 0.00( 0.10%) 0.0000 0.6475 0.0176 -0.0006 0.0000 0.4226 0.0042 -0.0029 0.0009 -0.1015 0.0028 0.0046 -0.0014 -0.6249 -0.0091 0.0044 -0.0018 0.0038 0.0004 0.0208 -0.0010 -0.0131 0.0008 -0.0053 0.0004 -0.0175 0.0013 27. (1.92405) LP ( 2) O 2 s( 1.12%)p88.35( 98.76%)d 0.11( 0.12%) 0.0000 0.1057 -0.0015 -0.0001 0.0003 -0.6780 -0.0110 0.0007 0.0004 -0.6866 -0.0065 -0.0005 0.0008 -0.2376 -0.0024 0.0031 0.0005 -0.0028 0.0010 -0.0157 0.0009 -0.0233 0.0011 0.0185 -0.0013 -0.0067 0.0001 28. (1.97843) LP ( 1) O 9 s( 45.04%)p 1.22( 54.84%)d 0.00( 0.12%) 0.0000 0.6711 0.0026 0.0018 0.0002 0.3993 0.0003 -0.0007 0.0008 0.6237 0.0066 -0.0013 0.0015 -0.0009 0.0004 -0.0003 0.0001 -0.0286 0.0010 -0.0019 0.0002 0.0000 -0.0001 0.0131 -0.0010 0.0133 0.0000 29. (1.85215) LP ( 2) O 9 s( 0.12%)p99.99( 99.69%)d 1.64( 0.19%) 0.0000 0.0343 0.0009 0.0007 -0.0004 0.1486 0.0032 -0.0008 -0.0004 -0.1306 -0.0023 -0.0017 0.0006 0.9785 0.0164 -0.0014 -0.0012 -0.0022 0.0000 -0.0254 0.0005 -0.0347 0.0013 -0.0088 0.0003 -0.0028 0.0002 30. (1.98523) LP ( 1) O 14 s( 59.20%)p 0.69( 40.71%)d 0.00( 0.08%) 0.0000 0.7694 0.0107 -0.0002 0.0000 -0.4027 -0.0018 0.0034 -0.0017 0.4914 -0.0027 0.0013 0.0030 0.0596 0.0000 -0.0002 0.0003 0.0230 0.0001 0.0032 0.0000 -0.0036 0.0000 0.0037 0.0001 0.0159 0.0004 31. (1.88342) LP ( 2) O 14 s( 0.01%)p 1.00( 99.76%)d 0.00( 0.23%) 0.0000 0.0067 0.0010 0.0047 -0.0001 0.7755 0.0139 0.0013 -0.0007 0.6286 0.0097 0.0007 -0.0002 -0.0290 -0.0006 0.0000 0.0001 -0.0070 -0.0001 -0.0044 0.0002 -0.0019 0.0001 0.0473 -0.0021 -0.0010 0.0001 32. (1.99473) LP ( 1)Br 16 s( 87.52%)p 0.14( 12.47%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.9355 -0.0060 -0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0858 0.0040 0.0006 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.3419 0.0098 0.0015 -0.0003 -0.0004 0.0000 0.0000 0.0000 -0.0185 0.0013 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0043 -0.0005 -0.0003 0.0000 0.0007 -0.0003 -0.0001 0.0000 -0.0012 0.0003 0.0000 0.0000 0.0055 0.0005 0.0004 0.0000 0.0035 -0.0003 0.0003 33. (1.96805) LP ( 2)Br 16 s( 0.10%)p99.99( 99.89%)d 0.17( 0.02%) 0.0000 0.0000 0.0000 0.0312 -0.0012 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9427 -0.0125 0.0022 0.0004 0.0001 0.0000 0.0000 0.0000 0.3165 0.0051 -0.0010 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0990 0.0002 0.0009 0.0007 0.0000 0.0000 0.0000 -0.0101 -0.0004 0.0001 0.0000 -0.0041 0.0018 0.0001 0.0000 0.0022 -0.0004 0.0000 0.0000 -0.0060 0.0005 0.0000 0.0000 -0.0013 0.0007 0.0001 34. (1.93089) LP ( 3)Br 16 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0065 0.0022 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0739 -0.0020 0.0009 0.0007 0.0000 0.0000 0.0000 0.0000 0.0899 0.0014 0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.9930 -0.0142 -0.0024 -0.0011 0.0003 0.0000 0.0000 -0.0007 -0.0001 0.0001 0.0000 -0.0048 0.0003 0.0001 0.0000 -0.0125 0.0004 0.0002 0.0000 -0.0020 -0.0003 0.0000 0.0000 -0.0036 0.0012 0.0000 35. (1.98056) BD ( 1) C 1- O 2 ( 30.95%) 0.5563* C 1 s( 20.50%)p 3.87( 79.29%)d 0.01( 0.21%) 0.0000 0.4509 -0.0417 0.0016 -0.0007 -0.2523 -0.0020 0.0046 -0.0015 0.4357 -0.0078 -0.0058 0.0014 -0.7324 0.0536 0.0042 0.0005 -0.0143 -0.0001 0.0194 -0.0016 -0.0324 0.0046 -0.0082 -0.0003 0.0166 -0.0091 ( 69.05%) 0.8310* O 2 s( 25.46%)p 2.92( 74.33%)d 0.01( 0.21%) 0.0000 0.5042 -0.0202 -0.0032 0.0001 0.2202 -0.0207 0.0003 0.0007 -0.3935 0.0238 -0.0020 -0.0008 0.7341 -0.0021 0.0049 -0.0012 -0.0056 0.0018 0.0054 0.0008 -0.0198 -0.0006 -0.0024 -0.0001 0.0403 -0.0001 36. (1.99202) BD ( 1) C 1- H 17 ( 59.66%) 0.7724* C 1 s( 25.72%)p 2.88( 74.18%)d 0.00( 0.10%) 0.0000 0.5072 -0.0011 0.0010 -0.0007 0.5959 0.0089 0.0036 -0.0023 -0.5752 -0.0062 -0.0033 0.0023 -0.2360 -0.0041 0.0010 -0.0007 -0.0231 0.0008 -0.0106 0.0019 0.0119 -0.0008 0.0018 0.0002 -0.0147 -0.0025 ( 40.34%) 0.6351* H 17 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0009 0.0001 -0.0170 0.0177 0.0053 37. (1.99664) BD ( 1) C 1- H 18 ( 59.03%) 0.7683* C 1 s( 26.64%)p 2.75( 73.25%)d 0.00( 0.11%) 0.0000 0.5160 0.0122 -0.0004 0.0004 0.3298 -0.0040 0.0024 -0.0007 0.5733 0.0151 -0.0012 0.0023 0.5430 -0.0055 0.0010 -0.0003 0.0135 -0.0008 0.0124 -0.0004 0.0261 0.0003 -0.0067 0.0012 0.0021 0.0004 ( 40.97%) 0.6401* H 18 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0033 0.0002 -0.0095 -0.0142 -0.0171 38. (1.99642) BD ( 1) C 1- H 19 ( 59.77%) 0.7731* C 1 s( 27.28%)p 2.66( 72.62%)d 0.00( 0.10%) 0.0000 0.5222 0.0097 -0.0011 0.0006 -0.6861 -0.0141 0.0010 -0.0029 -0.3851 0.0071 -0.0025 0.0009 0.3270 -0.0040 0.0012 -0.0008 0.0184 -0.0015 -0.0199 -0.0015 -0.0078 0.0004 0.0103 -0.0017 -0.0096 0.0009 ( 40.23%) 0.6343* H 19 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0034 0.0000 0.0186 0.0121 -0.0100 39. (1.98879) BD ( 1) O 2- C 3 ( 66.91%) 0.8180* O 2 s( 31.48%)p 2.17( 68.32%)d 0.01( 0.20%) 0.0000 0.5610 -0.0116 0.0036 -0.0002 -0.5577 0.0113 -0.0018 0.0007 0.6005 -0.0111 0.0043 -0.0002 0.1055 0.0105 -0.0009 -0.0009 -0.0351 -0.0017 -0.0171 -0.0003 0.0164 0.0008 -0.0025 0.0001 -0.0142 -0.0018 ( 33.09%) 0.5752* C 3 s( 25.12%)p 2.97( 74.71%)d 0.01( 0.17%) 0.0000 0.5012 -0.0003 -0.0012 0.5567 -0.0227 -0.0087 0.0004 -0.6546 0.0251 0.0078 0.0013 -0.0817 0.0275 -0.0029 -0.0008 -0.0272 0.0152 -0.0001 0.0052 -0.0032 -0.0083 -0.0007 0.0034 -0.0239 -0.0014 40. (1.97774) BD ( 1) C 3- C 4 ( 50.17%) 0.7083* C 3 s( 38.92%)p 1.57( 60.97%)d 0.00( 0.12%) 0.0000 0.6238 -0.0044 0.0001 -0.7591 -0.0060 0.0059 -0.0007 -0.1724 0.0296 -0.0026 -0.0019 0.0520 0.0055 -0.0006 -0.0004 0.0079 -0.0037 -0.0043 -0.0014 -0.0017 -0.0005 0.0196 -0.0062 -0.0240 -0.0093 ( 49.83%) 0.7059* C 4 s( 38.18%)p 1.62( 61.70%)d 0.00( 0.12%) 0.0000 0.6177 -0.0152 -0.0038 -0.0001 0.7826 -0.0142 -0.0035 0.0040 0.0498 0.0169 -0.0020 0.0033 -0.0395 0.0022 0.0006 0.0000 0.0090 0.0013 -0.0027 -0.0007 0.0009 -0.0008 0.0131 -0.0140 -0.0269 0.0001 41. (1.96834) BD ( 1) C 3- C 8 ( 50.09%) 0.7077* C 3 s( 35.51%)p 1.81( 64.38%)d 0.00( 0.11%) 0.0000 0.5959 0.0039 0.0006 0.3246 -0.0223 0.0039 -0.0005 0.7332 0.0136 -0.0032 -0.0039 0.0030 0.0032 0.0003 -0.0007 0.0178 -0.0035 -0.0013 -0.0010 0.0001 0.0006 -0.0162 0.0037 -0.0208 -0.0073 ( 49.91%) 0.7065* C 8 s( 35.95%)p 1.78( 63.97%)d 0.00( 0.08%) 0.0000 0.5995 0.0119 0.0016 0.0011 -0.2516 0.0139 0.0049 -0.0018 -0.7589 0.0038 -0.0071 0.0013 0.0127 -0.0018 0.0000 0.0002 0.0119 -0.0036 -0.0010 -0.0015 0.0004 0.0009 -0.0181 0.0043 -0.0168 -0.0055 42. (1.60744) BD ( 2) C 3- C 8 ( 55.30%) 0.7437* C 3 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0078 0.0008 0.0001 0.0844 0.0139 0.0027 -0.0008 -0.0471 -0.0160 -0.0007 0.0008 0.9944 0.0224 0.0124 -0.0009 0.0017 -0.0005 -0.0066 -0.0041 0.0229 0.0062 -0.0002 -0.0006 0.0054 0.0041 ( 44.70%) 0.6686* C 8 s( 0.01%)p 1.00( 99.91%)d 0.00( 0.08%) 0.0000 -0.0064 0.0036 -0.0023 0.0007 0.1035 0.0025 0.0018 -0.0003 -0.0225 0.0043 0.0033 -0.0004 0.9937 -0.0157 -0.0121 0.0042 -0.0002 0.0008 -0.0192 -0.0075 -0.0183 -0.0038 -0.0019 -0.0008 0.0038 0.0024 43. (1.97606) BD ( 1) C 4- C 5 ( 49.74%) 0.7053* C 4 s( 40.07%)p 1.49( 59.82%)d 0.00( 0.11%) 0.0000 0.6329 -0.0070 0.0097 0.0001 -0.5321 0.0128 -0.0006 -0.0013 0.5567 0.0083 -0.0012 0.0052 0.0698 -0.0012 -0.0009 0.0006 -0.0102 -0.0131 -0.0029 -0.0009 0.0045 0.0007 -0.0102 0.0001 -0.0263 0.0004 ( 50.26%) 0.7089* C 5 s( 34.87%)p 1.87( 65.05%)d 0.00( 0.09%) 0.0000 0.5903 -0.0154 0.0032 0.0002 0.4651 0.0147 -0.0045 -0.0011 -0.6546 0.0189 0.0022 0.0000 -0.0709 -0.0003 0.0005 -0.0001 -0.0180 0.0083 -0.0032 -0.0003 0.0033 -0.0007 -0.0040 0.0041 -0.0197 -0.0039 44. (1.66961) BD ( 2) C 4- C 5 ( 48.93%) 0.6995* C 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0043 -0.0025 -0.0022 0.0001 -0.0581 -0.0035 -0.0017 0.0002 0.0645 0.0014 0.0010 0.0003 -0.9960 0.0102 -0.0122 0.0011 -0.0010 -0.0009 0.0065 0.0018 -0.0062 -0.0099 -0.0002 -0.0001 -0.0024 -0.0012 ( 51.07%) 0.7147* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0005 -0.0011 -0.0014 0.0000 -0.0729 -0.0014 -0.0017 -0.0002 0.0566 0.0017 0.0014 0.0002 -0.9955 0.0017 -0.0117 0.0019 0.0014 0.0000 -0.0102 0.0021 0.0107 -0.0004 0.0000 0.0000 0.0017 -0.0008 45. (1.98098) BD ( 1) C 4-Br 16 ( 49.84%) 0.7060* C 4 s( 21.51%)p 3.63( 78.10%)d 0.02( 0.38%) 0.0000 0.4631 0.0247 -0.0077 0.0001 -0.3150 -0.0073 0.0051 0.0011 -0.8247 -0.0208 0.0067 0.0053 -0.0331 0.0008 0.0007 0.0005 0.0274 0.0003 0.0003 0.0011 0.0055 -0.0011 -0.0368 -0.0002 -0.0397 0.0112 ( 50.16%) 0.7082*Br 16 s( 12.46%)p 6.99( 87.12%)d 0.03( 0.42%) 0.0000 0.0000 0.0000 0.3514 0.0338 0.0013 -0.0003 0.0000 0.0000 0.0000 0.0000 0.3118 -0.0169 0.0000 -0.0011 0.0001 0.0000 0.0000 0.0000 0.8762 -0.0494 0.0017 -0.0015 0.0004 0.0000 0.0000 0.0000 0.0586 -0.0032 -0.0006 -0.0004 0.0000 0.0000 0.0000 0.0339 -0.0026 0.0010 0.0000 0.0029 0.0001 0.0000 0.0000 0.0082 -0.0003 0.0001 0.0000 -0.0413 0.0042 -0.0011 0.0000 -0.0353 0.0008 -0.0008 46. (1.96272) BD ( 1) C 5- C 6 ( 51.63%) 0.7185* C 5 s( 34.38%)p 1.91( 65.53%)d 0.00( 0.08%) 0.0000 0.5863 -0.0028 -0.0043 0.0002 0.3101 0.0146 -0.0080 -0.0028 0.7472 -0.0127 -0.0009 -0.0030 0.0201 0.0017 0.0007 -0.0001 0.0148 -0.0048 -0.0014 -0.0016 0.0012 0.0005 -0.0083 0.0075 -0.0210 -0.0057 ( 48.37%) 0.6955* C 6 s( 35.13%)p 1.84( 64.75%)d 0.00( 0.11%) 0.0000 0.5927 -0.0054 -0.0002 -0.0003 -0.3201 0.0253 0.0001 0.0008 -0.7377 0.0034 0.0105 -0.0030 -0.0041 0.0023 -0.0005 -0.0001 0.0101 -0.0072 -0.0014 -0.0014 0.0022 0.0009 -0.0190 0.0034 -0.0239 -0.0049 47. (1.97983) BD ( 1) C 5- C 13 ( 53.55%) 0.7318* C 5 s( 30.65%)p 2.26( 69.29%)d 0.00( 0.06%) 0.0000 0.5535 0.0108 0.0012 -0.0007 -0.8253 -0.0060 0.0028 -0.0018 -0.0935 -0.0016 0.0028 0.0012 0.0555 -0.0002 -0.0001 -0.0002 0.0029 -0.0026 -0.0033 -0.0002 0.0003 0.0009 0.0171 -0.0064 -0.0152 -0.0041 ( 46.45%) 0.6816* C 13 s( 36.16%)p 1.76( 63.77%)d 0.00( 0.08%) 0.0000 0.6013 0.0015 -0.0031 -0.0005 0.7905 0.0050 -0.0062 -0.0042 0.0960 0.0071 0.0007 -0.0029 -0.0585 0.0001 0.0004 -0.0002 0.0076 0.0021 -0.0031 -0.0004 -0.0007 0.0002 0.0237 0.0000 -0.0121 -0.0035 48. (1.97581) BD ( 1) C 6- C 7 ( 49.65%) 0.7046* C 6 s( 36.47%)p 1.74( 63.42%)d 0.00( 0.11%) 0.0000 0.6035 -0.0204 -0.0005 0.0002 0.7793 -0.0066 -0.0084 -0.0018 0.1475 0.0427 0.0039 0.0003 -0.0566 0.0012 -0.0010 -0.0002 0.0009 -0.0049 -0.0056 -0.0004 0.0007 0.0011 0.0222 -0.0066 -0.0229 -0.0047 ( 50.35%) 0.7096* C 7 s( 36.87%)p 1.71( 63.02%)d 0.00( 0.11%) 0.0000 0.6069 -0.0185 -0.0003 -0.0004 -0.7833 -0.0199 0.0054 -0.0026 -0.0958 -0.0349 0.0072 0.0019 0.0763 0.0030 -0.0001 0.0002 0.0129 -0.0004 -0.0050 0.0003 -0.0004 0.0006 0.0170 -0.0086 -0.0234 0.0034 49. (1.68882) BD ( 2) C 6- C 7 ( 46.19%) 0.6797* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0031 -0.0001 -0.0002 0.0000 -0.0831 -0.0015 -0.0019 -0.0001 0.0441 -0.0001 0.0006 0.0001 -0.9950 0.0131 0.0199 0.0003 0.0019 0.0004 -0.0206 0.0029 0.0103 0.0041 -0.0012 0.0004 0.0039 -0.0003 ( 53.81%) 0.7335* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0039 -0.0003 -0.0001 0.0000 -0.0982 0.0015 -0.0012 0.0001 0.0372 0.0003 0.0004 0.0000 -0.9938 0.0193 -0.0163 0.0020 0.0014 0.0004 0.0123 -0.0036 0.0200 0.0031 0.0016 -0.0003 -0.0012 -0.0005 50. (1.97704) BD ( 1) C 6- H 12 ( 61.96%) 0.7872* C 6 s( 28.28%)p 2.53( 71.67%)d 0.00( 0.04%) 0.0000 0.5314 0.0214 0.0008 0.0003 -0.5296 -0.0086 0.0028 -0.0026 0.6561 -0.0068 0.0001 -0.0009 0.0749 -0.0010 0.0002 -0.0003 -0.0139 0.0071 -0.0023 0.0000 0.0022 -0.0006 -0.0022 0.0014 -0.0128 -0.0017 ( 38.04%) 0.6168* H 12 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0028 -0.0014 0.0190 -0.0194 -0.0025 51. (1.97484) BD ( 1) C 7- C 8 ( 48.92%) 0.6994* C 7 s( 33.91%)p 1.94( 65.95%)d 0.00( 0.13%) 0.0000 0.5823 -0.0073 0.0000 0.0007 0.5197 0.0357 -0.0004 0.0008 -0.6186 -0.0085 0.0092 0.0041 -0.0722 -0.0028 0.0004 -0.0003 -0.0228 0.0075 -0.0039 -0.0003 0.0043 -0.0003 -0.0091 0.0005 -0.0252 0.0040 ( 51.08%) 0.7147* C 8 s( 38.08%)p 1.62( 61.86%)d 0.00( 0.06%) 0.0000 0.6171 0.0036 0.0003 0.0001 -0.4520 0.0319 0.0072 -0.0030 0.6394 0.0129 0.0005 0.0000 0.0654 -0.0026 0.0010 0.0005 -0.0170 0.0073 -0.0020 -0.0004 0.0027 -0.0008 -0.0067 0.0019 -0.0142 -0.0033 52. (1.97916) BD ( 1) C 7- H 11 ( 61.44%) 0.7838* C 7 s( 29.09%)p 2.44( 70.87%)d 0.00( 0.04%) 0.0000 0.5389 0.0214 0.0003 0.0000 0.3223 -0.0073 -0.0027 -0.0017 0.7776 0.0038 -0.0045 0.0019 -0.0006 0.0003 0.0002 0.0001 0.0103 -0.0055 -0.0010 -0.0009 0.0001 0.0005 -0.0082 0.0054 -0.0137 0.0016 ( 38.56%) 0.6210* H 11 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0012 -0.0015 -0.0105 -0.0235 0.0003 53. (1.99300) BD ( 1) C 8- O 9 ( 33.40%) 0.5779* C 8 s( 25.67%)p 2.89( 74.19%)d 0.01( 0.14%) 0.0000 0.5058 -0.0282 -0.0041 -0.0014 0.8479 0.0418 -0.0078 -0.0035 0.1173 0.0246 0.0012 0.0018 -0.0825 -0.0031 -0.0009 -0.0001 0.0012 -0.0101 -0.0070 0.0006 0.0009 0.0021 0.0241 -0.0147 -0.0212 0.0001 ( 66.60%) 0.8161* O 9 s( 33.86%)p 1.95( 65.88%)d 0.01( 0.26%) 0.0000 0.5819 0.0003 -0.0027 -0.0004 -0.7990 0.0089 -0.0025 0.0017 -0.1135 -0.0029 -0.0043 0.0011 0.0858 -0.0017 -0.0005 -0.0001 0.0255 0.0016 -0.0069 -0.0002 -0.0007 -0.0005 0.0332 0.0027 -0.0286 -0.0005 54. (1.98656) BD ( 1) O 9- H 10 ( 75.19%) 0.8671* O 9 s( 20.91%)p 3.77( 78.76%)d 0.02( 0.33%) 0.0000 0.4572 -0.0056 -0.0001 0.0002 0.4198 -0.0256 -0.0069 0.0002 -0.7601 0.0098 -0.0044 -0.0016 -0.1812 0.0052 0.0012 -0.0001 -0.0109 -0.0025 -0.0018 0.0001 0.0163 -0.0001 -0.0466 -0.0001 -0.0273 0.0014 ( 24.81%) 0.4981* H 10 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0085 -0.0001 -0.0134 0.0271 0.0058 55. (1.99551) BD ( 1) C 13- O 14 ( 34.77%) 0.5897* C 13 s( 32.89%)p 2.04( 66.97%)d 0.00( 0.14%) 0.0000 0.5686 -0.0744 0.0039 -0.0010 -0.5041 0.0682 0.0009 0.0007 0.6357 -0.0416 -0.0039 0.0013 0.0710 0.0079 -0.0004 0.0000 -0.0288 0.0114 -0.0032 0.0011 0.0044 -0.0014 -0.0089 0.0023 -0.0173 0.0044 ( 65.23%) 0.8077* O 14 s( 40.78%)p 1.44( 58.74%)d 0.01( 0.48%) 0.0000 0.6383 -0.0200 0.0003 0.0000 0.4752 -0.0033 -0.0032 -0.0004 -0.5964 0.0145 0.0011 -0.0003 -0.0755 0.0011 0.0003 0.0000 -0.0589 -0.0015 -0.0070 -0.0001 0.0087 0.0002 -0.0117 -0.0006 -0.0320 -0.0006 56. (1.98025) BD ( 2) C 13- O 14 ( 32.82%) 0.5729* C 13 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0023 -0.0001 -0.0001 -0.0002 0.0781 0.0023 0.0015 0.0001 -0.0513 -0.0015 -0.0009 0.0000 0.9944 -0.0252 0.0192 -0.0012 0.0037 -0.0001 -0.0223 0.0008 0.0310 -0.0020 -0.0002 0.0000 0.0061 -0.0002 ( 67.18%) 0.8196* O 14 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0027 0.0000 0.0000 0.0000 0.0830 -0.0013 0.0000 -0.0002 -0.0567 0.0009 -0.0001 0.0001 0.9932 -0.0159 0.0008 -0.0024 -0.0057 -0.0001 0.0357 0.0005 -0.0427 -0.0008 0.0005 0.0000 -0.0092 -0.0002 57. (1.98605) BD ( 1) C 13- H 15 ( 58.17%) 0.7627* C 13 s( 31.25%)p 2.20( 68.67%)d 0.00( 0.08%) 0.0000 0.5575 0.0405 0.0002 0.0008 -0.3327 0.0081 0.0004 -0.0052 -0.7583 -0.0242 0.0056 0.0017 -0.0142 0.0018 0.0004 -0.0006 0.0168 0.0001 0.0011 -0.0004 0.0006 0.0004 -0.0204 -0.0017 -0.0100 -0.0038 ( 41.83%) 0.6467* H 15 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0081 -0.0009 0.0130 0.0279 0.0005 ---------------- non-Lewis ---------------------------------------------------- 58. (0.01042) BD*( 1) C 1- O 2 ( 69.05%) 0.8310* C 1 s( 20.50%)p 3.87( 79.29%)d 0.01( 0.21%) 0.0000 0.4509 -0.0417 0.0016 -0.0007 -0.2523 -0.0020 0.0046 -0.0015 0.4357 -0.0078 -0.0058 0.0014 -0.7324 0.0536 0.0042 0.0005 -0.0143 -0.0001 0.0194 -0.0016 -0.0324 0.0046 -0.0082 -0.0003 0.0166 -0.0091 ( 30.95%) -0.5563* O 2 s( 25.46%)p 2.92( 74.33%)d 0.01( 0.21%) 0.0000 0.5042 -0.0202 -0.0032 0.0001 0.2202 -0.0207 0.0003 0.0007 -0.3935 0.0238 -0.0020 -0.0008 0.7341 -0.0021 0.0049 -0.0012 -0.0056 0.0018 0.0054 0.0008 -0.0198 -0.0006 -0.0024 -0.0001 0.0403 -0.0001 59. (0.00859) BD*( 1) C 1- H 17 ( 40.34%) 0.6351* C 1 s( 25.72%)p 2.88( 74.18%)d 0.00( 0.10%) 0.0000 -0.5072 0.0011 -0.0010 0.0007 -0.5959 -0.0089 -0.0036 0.0023 0.5752 0.0062 0.0033 -0.0023 0.2360 0.0041 -0.0010 0.0007 0.0231 -0.0008 0.0106 -0.0019 -0.0119 0.0008 -0.0018 -0.0002 0.0147 0.0025 ( 59.66%) -0.7724* H 17 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0009 -0.0001 0.0170 -0.0177 -0.0053 60. (0.01611) BD*( 1) C 1- H 18 ( 40.97%) 0.6401* C 1 s( 26.64%)p 2.75( 73.25%)d 0.00( 0.11%) 0.0000 -0.5160 -0.0122 0.0004 -0.0004 -0.3298 0.0040 -0.0024 0.0007 -0.5733 -0.0151 0.0012 -0.0023 -0.5430 0.0055 -0.0010 0.0003 -0.0135 0.0008 -0.0124 0.0004 -0.0261 -0.0003 0.0067 -0.0012 -0.0021 -0.0004 ( 59.03%) -0.7683* H 18 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0033 -0.0002 0.0095 0.0142 0.0171 61. (0.01798) BD*( 1) C 1- H 19 ( 40.23%) 0.6343* C 1 s( 27.28%)p 2.66( 72.62%)d 0.00( 0.10%) 0.0000 -0.5222 -0.0097 0.0011 -0.0006 0.6861 0.0141 -0.0010 0.0029 0.3851 -0.0071 0.0025 -0.0009 -0.3270 0.0040 -0.0012 0.0008 -0.0184 0.0015 0.0199 0.0015 0.0078 -0.0004 -0.0103 0.0017 0.0096 -0.0009 ( 59.77%) -0.7731* H 19 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0034 0.0000 -0.0186 -0.0121 0.0100 62. (0.02608) BD*( 1) O 2- C 3 ( 33.09%) 0.5752* O 2 s( 31.48%)p 2.17( 68.32%)d 0.01( 0.20%) 0.0000 -0.5610 0.0116 -0.0036 0.0002 0.5577 -0.0113 0.0018 -0.0007 -0.6005 0.0111 -0.0043 0.0002 -0.1055 -0.0105 0.0009 0.0009 0.0351 0.0017 0.0171 0.0003 -0.0164 -0.0008 0.0025 -0.0001 0.0142 0.0018 ( 66.91%) -0.8180* C 3 s( 25.12%)p 2.97( 74.71%)d 0.01( 0.17%) 0.0000 -0.5012 0.0003 0.0012 -0.5567 0.0227 0.0087 -0.0004 0.6546 -0.0251 -0.0078 -0.0013 0.0817 -0.0275 0.0029 0.0008 0.0272 -0.0152 0.0001 -0.0052 0.0032 0.0083 0.0007 -0.0034 0.0239 0.0014 63. (0.03782) BD*( 1) C 3- C 4 ( 49.83%) 0.7059* C 3 s( 38.92%)p 1.57( 60.97%)d 0.00( 0.12%) 0.0000 0.6238 -0.0044 0.0001 -0.7591 -0.0060 0.0059 -0.0007 -0.1724 0.0296 -0.0026 -0.0019 0.0520 0.0055 -0.0006 -0.0004 0.0079 -0.0037 -0.0043 -0.0014 -0.0017 -0.0005 0.0196 -0.0062 -0.0240 -0.0093 ( 50.17%) -0.7083* C 4 s( 38.18%)p 1.62( 61.70%)d 0.00( 0.12%) 0.0000 0.6177 -0.0152 -0.0038 -0.0001 0.7826 -0.0142 -0.0035 0.0040 0.0498 0.0169 -0.0020 0.0033 -0.0395 0.0022 0.0006 0.0000 0.0090 0.0013 -0.0027 -0.0007 0.0009 -0.0008 0.0131 -0.0140 -0.0269 0.0001 64. (0.04440) BD*( 1) C 3- C 8 ( 49.91%) 0.7065* C 3 s( 35.51%)p 1.81( 64.38%)d 0.00( 0.11%) 0.0000 -0.5959 -0.0039 -0.0006 -0.3246 0.0223 -0.0039 0.0005 -0.7332 -0.0136 0.0032 0.0039 -0.0030 -0.0032 -0.0003 0.0007 -0.0178 0.0035 0.0013 0.0010 -0.0001 -0.0006 0.0162 -0.0037 0.0208 0.0073 ( 50.09%) -0.7077* C 8 s( 35.95%)p 1.78( 63.97%)d 0.00( 0.08%) 0.0000 -0.5995 -0.0119 -0.0016 -0.0011 0.2516 -0.0139 -0.0049 0.0018 0.7589 -0.0038 0.0071 -0.0013 -0.0127 0.0018 0.0000 -0.0002 -0.0119 0.0036 0.0010 0.0015 -0.0004 -0.0009 0.0181 -0.0043 0.0168 0.0055 65. (0.41421) BD*( 2) C 3- C 8 ( 44.70%) 0.6686* C 3 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0078 0.0008 0.0001 0.0844 0.0139 0.0027 -0.0008 -0.0471 -0.0160 -0.0007 0.0008 0.9944 0.0224 0.0124 -0.0009 0.0017 -0.0005 -0.0066 -0.0041 0.0229 0.0062 -0.0002 -0.0006 0.0054 0.0041 ( 55.30%) -0.7437* C 8 s( 0.01%)p 1.00( 99.91%)d 0.00( 0.08%) 0.0000 -0.0064 0.0036 -0.0023 0.0007 0.1035 0.0025 0.0018 -0.0003 -0.0225 0.0043 0.0033 -0.0004 0.9937 -0.0157 -0.0121 0.0042 -0.0002 0.0008 -0.0192 -0.0075 -0.0183 -0.0038 -0.0019 -0.0008 0.0038 0.0024 66. (0.02885) BD*( 1) C 4- C 5 ( 50.26%) 0.7089* C 4 s( 40.07%)p 1.49( 59.82%)d 0.00( 0.11%) 0.0000 0.6329 -0.0070 0.0097 0.0001 -0.5321 0.0128 -0.0006 -0.0013 0.5567 0.0083 -0.0012 0.0052 0.0698 -0.0012 -0.0009 0.0006 -0.0102 -0.0131 -0.0029 -0.0009 0.0045 0.0007 -0.0102 0.0001 -0.0263 0.0004 ( 49.74%) -0.7053* C 5 s( 34.87%)p 1.87( 65.05%)d 0.00( 0.09%) 0.0000 0.5903 -0.0154 0.0032 0.0002 0.4651 0.0147 -0.0045 -0.0011 -0.6546 0.0189 0.0022 0.0000 -0.0709 -0.0003 0.0005 -0.0001 -0.0180 0.0083 -0.0032 -0.0003 0.0033 -0.0007 -0.0040 0.0041 -0.0197 -0.0039 67. (0.47113) BD*( 2) C 4- C 5 ( 51.07%) 0.7147* C 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0043 -0.0025 -0.0022 0.0001 -0.0581 -0.0035 -0.0017 0.0002 0.0645 0.0014 0.0010 0.0003 -0.9960 0.0102 -0.0122 0.0011 -0.0010 -0.0009 0.0065 0.0018 -0.0062 -0.0099 -0.0002 -0.0001 -0.0024 -0.0012 ( 48.93%) -0.6995* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0005 -0.0011 -0.0014 0.0000 -0.0729 -0.0014 -0.0017 -0.0002 0.0566 0.0017 0.0014 0.0002 -0.9955 0.0017 -0.0117 0.0019 0.0014 0.0000 -0.0102 0.0021 0.0107 -0.0004 0.0000 0.0000 0.0017 -0.0008 68. (0.03926) BD*( 1) C 4-Br 16 ( 50.16%) 0.7082* C 4 s( 21.51%)p 3.63( 78.10%)d 0.02( 0.38%) 0.0000 0.4631 0.0247 -0.0077 0.0001 -0.3150 -0.0073 0.0051 0.0011 -0.8247 -0.0208 0.0067 0.0053 -0.0331 0.0008 0.0007 0.0005 0.0274 0.0003 0.0003 0.0011 0.0055 -0.0011 -0.0368 -0.0002 -0.0397 0.0112 ( 49.84%) -0.7060*Br 16 s( 12.46%)p 6.99( 87.12%)d 0.03( 0.42%) 0.0000 0.0000 0.0000 0.3514 0.0338 0.0013 -0.0003 0.0000 0.0000 0.0000 0.0000 0.3118 -0.0169 0.0000 -0.0011 0.0001 0.0000 0.0000 0.0000 0.8762 -0.0494 0.0017 -0.0015 0.0004 0.0000 0.0000 0.0000 0.0586 -0.0032 -0.0006 -0.0004 0.0000 0.0000 0.0000 0.0339 -0.0026 0.0010 0.0000 0.0029 0.0001 0.0000 0.0000 0.0082 -0.0003 0.0001 0.0000 -0.0413 0.0042 -0.0011 0.0000 -0.0353 0.0008 -0.0008 69. (0.02270) BD*( 1) C 5- C 6 ( 48.37%) 0.6955* C 5 s( 34.38%)p 1.91( 65.53%)d 0.00( 0.08%) 0.0000 -0.5863 0.0028 0.0043 -0.0002 -0.3101 -0.0146 0.0080 0.0028 -0.7472 0.0127 0.0009 0.0030 -0.0201 -0.0017 -0.0007 0.0001 -0.0148 0.0048 0.0014 0.0016 -0.0012 -0.0005 0.0083 -0.0075 0.0210 0.0057 ( 51.63%) -0.7185* C 6 s( 35.13%)p 1.84( 64.75%)d 0.00( 0.11%) 0.0000 -0.5927 0.0054 0.0002 0.0003 0.3201 -0.0253 -0.0001 -0.0008 0.7377 -0.0034 -0.0105 0.0030 0.0041 -0.0023 0.0005 0.0001 -0.0101 0.0072 0.0014 0.0014 -0.0022 -0.0009 0.0190 -0.0034 0.0239 0.0049 70. (0.06302) BD*( 1) C 5- C 13 ( 46.45%) 0.6816* C 5 s( 30.65%)p 2.26( 69.29%)d 0.00( 0.06%) 0.0000 -0.5535 -0.0108 -0.0012 0.0007 0.8253 0.0060 -0.0028 0.0018 0.0935 0.0016 -0.0028 -0.0012 -0.0555 0.0002 0.0001 0.0002 -0.0029 0.0026 0.0033 0.0002 -0.0003 -0.0009 -0.0171 0.0064 0.0152 0.0041 ( 53.55%) -0.7318* C 13 s( 36.16%)p 1.76( 63.77%)d 0.00( 0.08%) 0.0000 -0.6013 -0.0015 0.0031 0.0005 -0.7905 -0.0050 0.0062 0.0042 -0.0960 -0.0071 -0.0007 0.0029 0.0585 -0.0001 -0.0004 0.0002 -0.0076 -0.0021 0.0031 0.0004 0.0007 -0.0002 -0.0237 0.0000 0.0121 0.0035 71. (0.01096) BD*( 1) C 6- C 7 ( 50.35%) 0.7096* C 6 s( 36.47%)p 1.74( 63.42%)d 0.00( 0.11%) 0.0000 0.6035 -0.0204 -0.0005 0.0002 0.7793 -0.0066 -0.0084 -0.0018 0.1475 0.0427 0.0039 0.0003 -0.0566 0.0012 -0.0010 -0.0002 0.0009 -0.0049 -0.0056 -0.0004 0.0007 0.0011 0.0222 -0.0066 -0.0229 -0.0047 ( 49.65%) -0.7046* C 7 s( 36.87%)p 1.71( 63.02%)d 0.00( 0.11%) 0.0000 0.6069 -0.0185 -0.0003 -0.0004 -0.7833 -0.0199 0.0054 -0.0026 -0.0958 -0.0349 0.0072 0.0019 0.0763 0.0030 -0.0001 0.0002 0.0129 -0.0004 -0.0050 0.0003 -0.0004 0.0006 0.0170 -0.0086 -0.0234 0.0034 72. (0.28560) BD*( 2) C 6- C 7 ( 53.81%) 0.7335* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0031 0.0001 0.0002 0.0000 0.0831 0.0015 0.0019 0.0001 -0.0441 0.0001 -0.0006 -0.0001 0.9950 -0.0131 -0.0199 -0.0003 -0.0019 -0.0004 0.0206 -0.0029 -0.0103 -0.0041 0.0012 -0.0004 -0.0039 0.0003 ( 46.19%) -0.6797* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0039 0.0003 0.0001 0.0000 0.0982 -0.0015 0.0012 -0.0001 -0.0372 -0.0003 -0.0004 0.0000 0.9938 -0.0193 0.0163 -0.0020 -0.0014 -0.0004 -0.0123 0.0036 -0.0200 -0.0031 -0.0016 0.0003 0.0012 0.0005 73. (0.01538) BD*( 1) C 6- H 12 ( 38.04%) 0.6168* C 6 s( 28.28%)p 2.53( 71.67%)d 0.00( 0.04%) 0.0000 -0.5314 -0.0214 -0.0008 -0.0003 0.5296 0.0086 -0.0028 0.0026 -0.6561 0.0068 -0.0001 0.0009 -0.0749 0.0010 -0.0002 0.0003 0.0139 -0.0071 0.0023 0.0000 -0.0022 0.0006 0.0022 -0.0014 0.0128 0.0017 ( 61.96%) -0.7872* H 12 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0028 0.0014 -0.0190 0.0194 0.0025 74. (0.02272) BD*( 1) C 7- C 8 ( 51.08%) 0.7147* C 7 s( 33.91%)p 1.94( 65.95%)d 0.00( 0.13%) 0.0000 -0.5823 0.0073 0.0000 -0.0007 -0.5197 -0.0357 0.0004 -0.0008 0.6186 0.0085 -0.0092 -0.0041 0.0722 0.0028 -0.0004 0.0003 0.0228 -0.0075 0.0039 0.0003 -0.0043 0.0003 0.0091 -0.0005 0.0252 -0.0040 ( 48.92%) -0.6994* C 8 s( 38.08%)p 1.62( 61.86%)d 0.00( 0.06%) 0.0000 -0.6171 -0.0036 -0.0003 -0.0001 0.4520 -0.0319 -0.0072 0.0030 -0.6394 -0.0129 -0.0005 0.0000 -0.0654 0.0026 -0.0010 -0.0005 0.0170 -0.0073 0.0020 0.0004 -0.0027 0.0008 0.0067 -0.0019 0.0142 0.0033 75. (0.01355) BD*( 1) C 7- H 11 ( 38.56%) 0.6210* C 7 s( 29.09%)p 2.44( 70.87%)d 0.00( 0.04%) 0.0000 -0.5389 -0.0214 -0.0003 0.0000 -0.3223 0.0073 0.0027 0.0017 -0.7776 -0.0038 0.0045 -0.0019 0.0006 -0.0003 -0.0002 -0.0001 -0.0103 0.0055 0.0010 0.0009 -0.0001 -0.0005 0.0082 -0.0054 0.0137 -0.0016 ( 61.44%) -0.7838* H 11 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0012 0.0015 0.0105 0.0235 -0.0003 76. (0.01896) BD*( 1) C 8- O 9 ( 66.60%) 0.8161* C 8 s( 25.67%)p 2.89( 74.19%)d 0.01( 0.14%) 0.0000 0.5058 -0.0282 -0.0041 -0.0014 0.8479 0.0418 -0.0078 -0.0035 0.1173 0.0246 0.0012 0.0018 -0.0825 -0.0031 -0.0009 -0.0001 0.0012 -0.0101 -0.0070 0.0006 0.0009 0.0021 0.0241 -0.0147 -0.0212 0.0001 ( 33.40%) -0.5779* O 9 s( 33.86%)p 1.95( 65.88%)d 0.01( 0.26%) 0.0000 0.5819 0.0003 -0.0027 -0.0004 -0.7990 0.0089 -0.0025 0.0017 -0.1135 -0.0029 -0.0043 0.0011 0.0858 -0.0017 -0.0005 -0.0001 0.0255 0.0016 -0.0069 -0.0002 -0.0007 -0.0005 0.0332 0.0027 -0.0286 -0.0005 77. (0.01729) BD*( 1) O 9- H 10 ( 24.81%) 0.4981* O 9 s( 20.91%)p 3.77( 78.76%)d 0.02( 0.33%) 0.0000 -0.4572 0.0056 0.0001 -0.0002 -0.4198 0.0256 0.0069 -0.0002 0.7601 -0.0098 0.0044 0.0016 0.1812 -0.0052 -0.0012 0.0001 0.0109 0.0025 0.0018 -0.0001 -0.0163 0.0001 0.0466 0.0001 0.0273 -0.0014 ( 75.19%) -0.8671* H 10 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0085 0.0001 0.0134 -0.0271 -0.0058 78. (0.00320) BD*( 1) C 13- O 14 ( 65.23%) 0.8077* C 13 s( 32.89%)p 2.04( 66.97%)d 0.00( 0.14%) 0.0000 0.5686 -0.0744 0.0039 -0.0010 -0.5041 0.0682 0.0009 0.0007 0.6357 -0.0416 -0.0039 0.0013 0.0710 0.0079 -0.0004 0.0000 -0.0288 0.0114 -0.0032 0.0011 0.0044 -0.0014 -0.0089 0.0023 -0.0173 0.0044 ( 34.77%) -0.5897* O 14 s( 40.78%)p 1.44( 58.74%)d 0.01( 0.48%) 0.0000 0.6383 -0.0200 0.0003 0.0000 0.4752 -0.0033 -0.0032 -0.0004 -0.5964 0.0145 0.0011 -0.0003 -0.0755 0.0011 0.0003 0.0000 -0.0589 -0.0015 -0.0070 -0.0001 0.0087 0.0002 -0.0117 -0.0006 -0.0320 -0.0006 79. (0.11763) BD*( 2) C 13- O 14 ( 67.18%) 0.8196* C 13 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0023 -0.0001 -0.0001 -0.0002 0.0781 0.0023 0.0015 0.0001 -0.0513 -0.0015 -0.0009 0.0000 0.9944 -0.0252 0.0192 -0.0012 0.0037 -0.0001 -0.0223 0.0008 0.0310 -0.0020 -0.0002 0.0000 0.0061 -0.0002 ( 32.82%) -0.5729* O 14 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0027 0.0000 0.0000 0.0000 0.0830 -0.0013 0.0000 -0.0002 -0.0567 0.0009 -0.0001 0.0001 0.9932 -0.0159 0.0008 -0.0024 -0.0057 -0.0001 0.0357 0.0005 -0.0427 -0.0008 0.0005 0.0000 -0.0092 -0.0002 80. (0.06203) BD*( 1) C 13- H 15 ( 41.83%) 0.6467* C 13 s( 31.25%)p 2.20( 68.67%)d 0.00( 0.08%) 0.0000 -0.5575 -0.0405 -0.0002 -0.0008 0.3327 -0.0081 -0.0004 0.0052 0.7583 0.0242 -0.0056 -0.0017 0.0142 -0.0018 -0.0004 0.0006 -0.0168 -0.0001 -0.0011 0.0004 -0.0006 -0.0004 0.0204 0.0017 0.0100 0.0038 ( 58.17%) -0.7627* H 15 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0081 0.0009 -0.0130 -0.0279 -0.0005 81. (0.00218) RY ( 1) C 1 s( 22.61%)p 2.74( 61.92%)d 0.68( 15.47%) 0.0000 0.0153 0.4748 -0.0049 -0.0199 -0.0065 -0.0510 -0.0788 0.0304 0.0207 0.3022 -0.0172 -0.0416 -0.0629 -0.6884 0.1748 0.0850 0.2466 0.0309 -0.2007 -0.0295 0.0342 0.0402 -0.0314 -0.0147 0.2112 0.0569 82. (0.00135) RY ( 2) C 1 s( 1.85%)p13.52( 25.08%)d39.39( 73.06%) 0.0000 -0.0027 0.1211 0.0599 -0.0173 -0.0029 -0.3081 0.1403 0.0070 -0.0163 0.1808 0.2391 0.0115 -0.0104 0.1785 0.0972 0.0672 0.0070 -0.0335 0.3959 -0.0219 0.3905 -0.0495 0.5118 0.1848 0.3479 -0.0089 83. (0.00108) RY ( 3) C 1 s( 3.19%)p19.77( 63.06%)d10.58( 33.75%) 0.0000 -0.0105 0.1480 0.0991 0.0080 0.0269 -0.4198 -0.2039 -0.0264 -0.0152 0.3352 -0.0289 0.0119 0.0046 0.5422 -0.0383 0.0486 0.3351 -0.0002 -0.2811 0.0787 -0.1964 -0.0267 -0.2440 -0.1098 0.1614 -0.0557 84. (0.00053) RY ( 4) C 1 s( 1.15%)p77.91( 89.91%)d 7.74( 8.93%) 0.0000 -0.0021 0.0316 0.0623 0.0816 -0.0046 0.6297 0.1159 -0.0184 -0.0063 0.6694 0.1061 0.0147 -0.0015 0.1442 -0.0858 -0.0324 0.0563 0.0656 0.1330 -0.0144 -0.0693 -0.1490 0.0578 -0.0418 -0.1283 -0.1241 85. (0.00029) RY ( 5) C 1 s( 11.62%)p 2.21( 25.64%)d 5.40( 62.74%) 0.0000 -0.0010 0.2854 0.1862 0.0061 -0.0046 -0.3944 0.1580 -0.0340 0.0019 0.1073 -0.0467 0.0642 -0.0101 -0.1637 -0.1711 -0.0256 -0.1734 0.0357 0.4557 0.2612 -0.1724 -0.0664 -0.1515 -0.0964 -0.4741 -0.1705 86. (0.00014) RY ( 6) C 1 s( 27.11%)p 1.09( 29.54%)d 1.60( 43.36%) 0.0000 -0.0005 0.4615 0.2105 -0.1175 -0.0055 0.1679 -0.0932 0.0719 0.0046 -0.0829 -0.0744 -0.1257 0.0179 0.2314 0.3783 0.1675 -0.5532 -0.2560 -0.0570 -0.1300 -0.1800 -0.0144 -0.0068 0.0000 0.0760 -0.0580 87. (0.00006) RY ( 7) C 1 s( 14.55%)p 3.24( 47.18%)d 2.63( 38.27%) 88. (0.00004) RY ( 8) C 1 s( 43.08%)p 0.40( 17.20%)d 0.92( 39.72%) 89. (0.00003) RY ( 9) C 1 s( 2.31%)p12.86( 29.75%)d29.36( 67.94%) 90. (0.00001) RY (10) C 1 s( 25.59%)p 2.15( 54.91%)d 0.76( 19.51%) 91. (0.00001) RY (11) C 1 s( 20.63%)p 1.14( 23.56%)d 2.71( 55.81%) 92. (0.00001) RY (12) C 1 s( 14.54%)p 1.66( 24.15%)d 4.22( 61.31%) 93. (0.00000) RY (13) C 1 s( 14.13%)p 2.79( 39.38%)d 3.29( 46.49%) 94. (0.00000) RY (14) C 1 s( 13.15%)p 5.36( 70.48%)d 1.24( 16.37%) 95. (0.00000) RY (15) C 1 s( 44.59%)p 0.82( 36.63%)d 0.42( 18.78%) 96. (0.00000) RY (16) C 1 s( 8.89%)p 5.92( 52.60%)d 4.33( 38.51%) 97. (0.00000) RY (17) C 1 s( 1.33%)p10.81( 14.37%)d63.42( 84.30%) 98. (0.00000) RY (18) C 1 s( 0.50%)p99.99( 89.06%)d20.82( 10.44%) 99. (0.00000) RY (19) C 1 s( 12.81%)p 4.24( 54.27%)d 2.57( 32.93%) 100. (0.00000) RY (20) C 1 s( 14.74%)p 3.03( 44.59%)d 2.76( 40.67%) 101. (0.00000) RY (21) C 1 s( 0.56%)p 3.22( 1.81%)d99.99( 97.62%) 102. (0.00000) RY (22) C 1 s( 0.93%)p 6.02( 5.57%)d99.99( 93.50%) 103. (0.00521) RY ( 1) O 2 s( 1.85%)p52.40( 97.18%)d 0.52( 0.96%) 0.0000 0.0030 0.1238 -0.0566 0.0028 0.0046 -0.7843 -0.0155 -0.0094 0.0093 -0.5782 -0.1076 0.0100 0.0013 -0.0981 -0.0260 0.0001 -0.0133 -0.0021 0.0372 0.0252 0.0535 0.0238 -0.0602 -0.0095 0.0082 0.0150 104. (0.00370) RY ( 2) O 2 s( 22.99%)p 3.11( 71.56%)d 0.24( 5.45%) 0.0000 0.0087 0.4754 0.0620 -0.0006 -0.0062 0.3165 0.0710 -0.0008 -0.0037 -0.1894 -0.0889 0.0001 0.0224 -0.7503 -0.0547 -0.0094 0.1029 0.0398 -0.1121 -0.0654 0.1257 0.0626 0.0336 0.0094 0.0538 0.0405 105. (0.00099) RY ( 3) O 2 s( 30.49%)p 2.11( 64.46%)d 0.17( 5.05%) 0.0000 0.0066 0.5475 -0.0714 0.0045 -0.0180 -0.2306 0.4891 0.0071 0.0146 0.4340 -0.2638 0.0015 -0.0011 0.2510 -0.1741 -0.0207 0.1930 -0.0007 0.0294 -0.0188 -0.0210 -0.0252 -0.0023 0.0049 0.1036 0.0143 106. (0.00065) RY ( 4) O 2 s( 2.92%)p30.54( 89.12%)d 2.73( 7.97%) 0.0000 0.0147 0.1682 -0.0260 -0.0033 0.0090 0.3653 -0.0259 0.0237 -0.0222 -0.5267 0.0608 -0.0199 0.0178 0.4865 -0.4863 -0.0296 0.2288 -0.0031 -0.0145 -0.0422 0.1389 0.0556 0.0446 0.0263 0.0008 0.0151 107. (0.00044) RY ( 5) O 2 s( 25.04%)p 2.35( 58.82%)d 0.64( 16.15%) 0.0000 -0.0014 0.4782 -0.1469 -0.0088 0.0041 -0.1459 -0.6309 -0.0176 -0.0085 0.2579 0.3009 0.0048 0.0146 0.0903 -0.0545 0.0012 -0.1421 -0.0556 -0.1530 0.0214 0.1902 0.0297 0.1302 -0.0488 -0.2188 -0.1002 108. (0.00035) RY ( 6) O 2 s( 0.25%)p99.99( 73.47%)d99.99( 26.29%) 0.0000 -0.0060 0.0480 -0.0086 0.0074 0.0074 -0.0369 0.4747 -0.0399 -0.0186 -0.0294 0.6983 0.1070 0.0040 -0.0315 -0.0696 0.0135 -0.2921 0.0262 -0.0972 -0.0600 0.1461 -0.0086 -0.3353 0.1049 -0.1339 -0.0326 109. (0.00015) RY ( 7) O 2 s( 20.73%)p 0.77( 15.97%)d 3.05( 63.30%) 0.0000 -0.0057 -0.0691 0.4494 0.0230 0.0191 -0.0411 0.0411 -0.0012 -0.0166 0.0637 -0.2370 -0.0296 -0.0185 0.0284 -0.3057 -0.0041 -0.6170 0.0140 -0.0784 -0.0124 0.3301 0.0911 0.2552 0.0993 0.2130 -0.0909 110. (0.00008) RY ( 8) O 2 s( 12.08%)p 1.40( 16.97%)d 5.87( 70.95%) 111. (0.00007) RY ( 9) O 2 s( 8.22%)p 1.70( 13.99%)d 9.47( 77.79%) 112. (0.00003) RY (10) O 2 s( 3.53%)p 1.40( 4.95%)d25.92( 91.52%) 113. (0.00002) RY (11) O 2 s( 36.93%)p 0.77( 28.35%)d 0.94( 34.72%) 114. (0.00002) RY (12) O 2 s( 15.25%)p 1.63( 24.82%)d 3.93( 59.93%) 115. (0.00001) RY (13) O 2 s( 7.25%)p 6.07( 44.03%)d 6.72( 48.72%) 116. (0.00000) RY (14) O 2 s( 3.69%)p 6.58( 24.27%)d19.53( 72.04%) 117. (0.00000) RY (15) O 2 s( 3.98%)p14.34( 57.13%)d 9.76( 38.89%) 118. (0.00000) RY (16) O 2 s( 1.22%)p22.82( 27.76%)d58.40( 71.03%) 119. (0.00000) RY (17) O 2 s( 0.08%)p99.99( 61.99%)d99.99( 37.93%) 120. (0.00000) RY (18) O 2 s( 1.48%)p 2.69( 3.97%)d63.93( 94.55%) 121. (0.00000) RY (19) O 2 s( 2.66%)p20.71( 55.01%)d15.94( 42.34%) 122. (0.00000) RY (20) O 2 s( 2.60%)p17.13( 44.60%)d20.28( 52.80%) 123. (0.00000) RY (21) O 2 s( 1.68%)p13.20( 22.19%)d45.29( 76.13%) 124. (0.00000) RY (22) O 2 s( 95.07%)p 0.00( 0.06%)d 0.05( 4.87%) 125. (0.00556) RY ( 1) C 3 s( 0.67%)p99.99( 91.33%)d11.89( 8.00%) 0.0000 -0.0446 0.0663 0.0184 -0.0020 -0.4276 0.0385 -0.0777 0.0045 0.8375 0.0836 -0.0025 0.0206 0.1187 -0.0016 0.0096 0.1056 -0.1662 0.1091 -0.0072 -0.1383 -0.0092 -0.0823 -0.0021 0.0491 0.0290 126. (0.00352) RY ( 2) C 3 s( 0.83%)p99.99( 94.19%)d 6.04( 4.99%) 0.0000 0.0127 0.0896 -0.0079 0.0220 0.7090 -0.0859 0.0972 -0.0026 0.4476 -0.0311 -0.0541 0.0048 -0.4611 0.0619 0.0343 0.0736 0.0404 -0.0563 -0.0609 -0.0468 0.0609 0.1566 0.0514 0.0242 0.0480 127. (0.00275) RY ( 3) C 3 s( 2.98%)p29.80( 88.78%)d 2.77( 8.24%) 0.0000 0.0119 0.1717 -0.0129 -0.0010 -0.4416 -0.0480 -0.0392 -0.0196 -0.1695 0.0900 -0.0734 0.0203 -0.7902 0.1132 0.0933 -0.0051 0.0192 -0.0546 -0.0674 -0.1319 0.1328 -0.1871 0.0242 0.0323 0.0530 128. (0.00153) RY ( 4) C 3 s( 2.45%)p 6.68( 16.36%)d33.13( 81.19%) 0.0000 -0.0118 0.1545 0.0223 0.0050 -0.1145 -0.2273 0.0064 0.0213 -0.0257 -0.0137 0.2975 0.0181 -0.0437 -0.0812 -0.0089 -0.2911 0.0744 0.2485 0.0714 -0.4236 -0.0048 0.6171 -0.1718 -0.2296 -0.1110 129. (0.00105) RY ( 5) C 3 s( 41.83%)p 0.40( 16.77%)d 0.99( 41.40%) 0.0000 -0.0024 0.6466 0.0139 -0.0173 0.1929 -0.0919 -0.1783 -0.0009 -0.0703 0.2057 0.0520 -0.0003 0.1908 -0.0161 -0.0577 -0.0258 0.1458 0.2519 -0.1613 -0.1717 -0.0284 -0.4155 0.2409 -0.2018 -0.0306 130. (0.00088) RY ( 6) C 3 s( 23.85%)p 0.63( 15.12%)d 2.56( 61.02%) 0.0000 0.0062 0.4871 -0.0356 0.0129 -0.1027 0.2966 0.0550 -0.0084 -0.0775 0.1642 -0.0847 -0.0158 0.0669 0.0514 -0.0436 0.3792 0.0401 0.0230 -0.1441 0.3354 0.1642 0.4888 -0.1217 0.1596 0.1578 131. (0.00062) RY ( 7) C 3 s( 6.27%)p 1.83( 11.46%)d13.13( 82.27%) 0.0000 0.0035 0.2495 0.0208 -0.0069 -0.0149 -0.2170 0.1551 0.0109 0.0699 -0.1440 0.0057 -0.0111 0.0331 0.1253 -0.0216 -0.6088 -0.4034 -0.0404 -0.2133 0.4279 0.1583 -0.0602 -0.1670 0.0488 0.0155 132. (0.00049) RY ( 8) C 3 s( 10.18%)p 0.55( 5.57%)d 8.28( 84.25%) 0.0000 -0.0040 0.3190 -0.0004 0.0011 -0.0023 -0.0672 -0.0192 -0.0002 -0.0153 -0.0823 -0.0324 0.0005 0.1477 -0.1435 0.0183 0.0300 -0.1324 -0.8252 0.1455 -0.3318 0.0172 0.0111 -0.0717 0.0604 -0.0520 133. (0.00032) RY ( 9) C 3 s( 0.39%)p99.99( 47.43%)d99.99( 52.18%) 0.0000 -0.0153 0.0439 -0.0415 0.0098 0.0939 0.6328 -0.0769 -0.0050 -0.0037 0.1320 -0.1469 0.0046 -0.1373 -0.0289 -0.0169 -0.1449 -0.3678 0.0250 0.1927 0.0034 -0.0579 0.0105 -0.0511 -0.4050 -0.3970 134. (0.00026) RY (10) C 3 s( 0.71%)p61.41( 43.53%)d78.67( 55.76%) 0.0000 -0.0202 0.0628 -0.0523 0.0094 -0.0722 -0.2880 -0.1400 -0.0175 0.0024 -0.5637 -0.0648 -0.0007 -0.0472 -0.0142 -0.0516 0.4534 -0.0814 0.0369 -0.1653 0.1711 -0.0105 -0.0250 -0.1570 -0.4103 -0.3062 135. (0.00019) RY (11) C 3 s( 8.22%)p 5.49( 45.15%)d 5.68( 46.63%) 0.0000 0.0086 0.2863 -0.0122 -0.0038 -0.0549 0.2208 0.0391 -0.0010 0.0190 -0.6147 0.0221 0.0031 -0.0562 0.0246 0.1255 -0.1228 0.0908 0.1569 0.4335 0.0513 -0.2629 0.0193 0.3014 0.2396 0.1006 136. (0.00013) RY (12) C 3 s( 0.26%)p99.99( 43.86%)d99.99( 55.89%) 0.0000 0.0158 0.0040 0.0479 0.0061 0.0807 -0.0344 0.2030 -0.0103 -0.1703 -0.1257 -0.5288 0.0006 0.1292 0.2178 0.0304 0.1106 -0.3810 0.2868 -0.0988 -0.4873 0.0226 -0.0045 -0.1414 0.2040 0.0990 137. (0.00008) RY (13) C 3 s( 1.38%)p32.16( 44.45%)d39.19( 54.17%) 138. (0.00005) RY (14) C 3 s( 1.67%)p29.94( 50.00%)d28.93( 48.33%) 139. (0.00004) RY (15) C 3 s( 8.36%)p 1.62( 13.53%)d 9.34( 78.11%) 140. (0.00002) RY (16) C 3 s( 2.90%)p19.10( 55.42%)d14.37( 41.68%) 141. (0.00002) RY (17) C 3 s( 4.28%)p11.49( 49.17%)d10.88( 46.55%) 142. (0.00001) RY (18) C 3 s( 3.01%)p18.41( 55.45%)d13.80( 41.54%) 143. (0.00000) RY (19) C 3 s( 49.13%)p 0.86( 42.41%)d 0.17( 8.46%) 144. (0.00000) RY (20) C 3 s( 3.01%)p 2.14( 6.44%)d30.08( 90.55%) 145. (0.00000) RY (21) C 3 s( 28.06%)p 2.27( 63.60%)d 0.30( 8.33%) 146. (0.00578) RY ( 1) C 4 s( 0.33%)p99.99( 93.39%)d18.76( 6.28%) 0.0000 0.0033 0.0310 0.0474 0.0111 -0.0055 0.5102 -0.0092 0.0328 -0.0308 0.8167 0.0365 0.0055 -0.0030 -0.0559 -0.0020 -0.0007 -0.0922 -0.1088 0.0399 -0.0107 0.0337 -0.0017 0.0246 -0.1473 0.1288 -0.0265 147. (0.00515) RY ( 2) C 4 s( 0.74%)p99.99( 86.50%)d17.36( 12.77%) 0.0000 0.0044 0.0318 0.0795 -0.0002 0.0280 0.7797 -0.0014 -0.0189 0.0005 -0.5031 0.0130 -0.0156 -0.0052 -0.0453 -0.0141 0.0062 -0.2810 0.0414 0.0100 0.0144 0.0373 -0.0142 -0.2032 0.0342 -0.0510 0.0078 148. (0.00262) RY ( 3) C 4 s( 0.10%)p99.99( 40.16%)d99.99( 59.74%) 0.0000 -0.0007 0.0322 0.0015 0.0007 0.0023 -0.0725 0.0515 -0.0121 0.0045 -0.0352 0.0465 -0.0144 -0.0095 -0.6232 0.0339 0.0152 0.0412 0.0196 0.2498 -0.0088 0.7271 -0.0119 0.0474 0.0277 0.0294 0.0092 149. (0.00116) RY ( 4) C 4 s( 7.94%)p 1.42( 11.29%)d10.18( 80.78%) 0.0000 0.0014 0.1613 0.2307 -0.0104 -0.0020 0.0679 0.2573 0.0100 0.0031 -0.0404 -0.0823 -0.0122 0.0087 0.1824 -0.0039 0.0071 0.1649 0.0582 0.7443 0.2726 -0.1383 -0.1958 0.2785 -0.0211 -0.1084 -0.0399 150. (0.00075) RY ( 5) C 4 s( 15.17%)p 0.93( 14.08%)d 4.66( 70.75%) 0.0000 0.0085 0.2785 0.2715 -0.0185 -0.0081 0.1796 0.2911 0.0511 0.0020 -0.0905 -0.0602 -0.0409 -0.0084 -0.0241 0.0781 -0.0289 0.3758 0.2019 -0.4567 -0.1766 0.0556 0.0668 0.5140 -0.0859 0.0763 0.0293 151. (0.00043) RY ( 6) C 4 s( 33.15%)p 0.43( 14.39%)d 1.58( 52.46%) 0.0000 0.0196 0.5538 0.1556 -0.0122 0.0039 -0.1937 -0.0973 0.0417 -0.0102 0.0336 0.2762 -0.1214 -0.0018 -0.0477 0.0224 -0.0125 -0.6233 0.0414 -0.0205 0.0262 -0.0806 0.0494 0.2230 0.2437 0.0880 -0.0863 152. (0.00031) RY ( 7) C 4 s( 9.76%)p 3.51( 34.30%)d 5.73( 55.94%) 0.0000 -0.0275 0.1652 0.2637 0.0053 0.0159 -0.0991 0.3182 0.1412 0.0168 0.1859 -0.2865 -0.1062 -0.0017 0.2520 0.1383 -0.0305 -0.1092 0.1425 -0.0868 -0.1005 0.2634 -0.0199 -0.4433 0.1834 -0.4034 0.2164 153. (0.00023) RY ( 8) C 4 s( 26.70%)p 0.43( 11.61%)d 2.31( 61.69%) 0.0000 -0.0035 0.5063 0.1024 0.0115 0.0219 -0.0167 0.0028 0.1213 0.0331 -0.0560 0.2013 0.0535 -0.0033 -0.2054 0.0955 -0.0410 0.4149 -0.3056 0.0478 0.0135 -0.2193 0.0701 -0.5052 -0.0714 0.1886 -0.0070 154. (0.00020) RY ( 9) C 4 s( 2.99%)p 9.97( 29.80%)d22.48( 67.21%) 0.0000 0.0266 -0.1087 0.1259 0.0390 -0.0008 -0.1010 0.3321 0.0087 -0.0147 -0.1175 0.0005 0.1240 -0.0006 0.3714 0.0976 0.0235 -0.2041 -0.2147 0.0884 -0.2712 0.2569 -0.0194 -0.0839 -0.2085 0.5871 -0.2034 155. (0.00016) RY (10) C 4 s( 5.07%)p14.78( 74.90%)d 3.95( 20.03%) 0.0000 0.0121 0.1490 0.1683 0.0051 0.0020 0.0489 -0.5368 -0.1623 -0.0060 0.0062 -0.5157 0.3428 -0.0034 0.0976 0.1963 0.0214 0.0958 -0.0193 0.0831 -0.0879 0.0868 0.0316 0.0638 0.3314 0.2234 0.0617 156. (0.00014) RY (11) C 4 s( 13.91%)p 4.57( 63.63%)d 1.61( 22.46%) 0.0000 0.0061 -0.1230 0.3449 0.0707 -0.0010 -0.1194 0.2137 0.0590 -0.0173 -0.0077 -0.4992 0.1033 -0.0007 -0.4423 -0.3420 -0.0060 -0.2254 -0.1182 -0.1224 0.1739 -0.2856 0.0065 -0.0510 -0.1013 0.0912 -0.1085 157. (0.00008) RY (12) C 4 s( 3.04%)p16.00( 48.62%)d15.91( 48.34%) 158. (0.00005) RY (13) C 4 s( 43.65%)p 1.20( 52.22%)d 0.09( 4.13%) 159. (0.00003) RY (14) C 4 s( 3.97%)p 1.53( 6.07%)d22.69( 89.96%) 160. (0.00002) RY (15) C 4 s( 3.50%)p17.22( 60.32%)d10.33( 36.17%) 161. (0.00001) RY (16) C 4 s( 19.26%)p 3.33( 64.17%)d 0.86( 16.57%) 162. (0.00001) RY (17) C 4 s( 10.01%)p 5.14( 51.47%)d 3.85( 38.52%) 163. (0.00001) RY (18) C 4 s( 3.83%)p 2.30( 8.82%)d22.83( 87.36%) 164. (0.00000) RY (19) C 4 s( 4.88%)p 8.79( 42.95%)d10.68( 52.16%) 165. (0.00000) RY (20) C 4 s( 11.37%)p 0.75( 8.53%)d 7.04( 80.10%) 166. (0.00000) RY (21) C 4 s( 79.08%)p 0.05( 3.59%)d 0.22( 17.33%) 167. (0.00000) RY (22) C 4 s( 1.80%)p44.28( 79.58%)d10.36( 18.62%) 168. (0.00585) RY ( 1) C 5 s( 0.32%)p99.99( 92.02%)d23.85( 7.66%) 0.0000 -0.0092 0.0513 -0.0175 0.0137 -0.0156 0.9278 0.0817 0.0104 -0.0053 -0.1955 0.0654 -0.0025 -0.0011 0.0989 -0.0040 0.0008 0.0135 0.1939 0.0271 0.0103 -0.0215 -0.0278 -0.0530 0.1557 0.0747 0.0644 169. (0.00464) RY ( 2) C 5 s( 0.35%)p99.99( 95.18%)d12.69( 4.47%) 0.0000 -0.0046 -0.0198 0.0541 -0.0135 -0.0122 0.2123 -0.0923 -0.0360 0.0181 0.9412 -0.0438 0.0085 0.0033 -0.0925 0.0067 -0.0031 0.0100 -0.1182 -0.0061 -0.0155 0.0166 -0.0142 -0.0832 0.1385 0.0466 0.0401 170. (0.00137) RY ( 3) C 5 s( 1.36%)p57.33( 77.76%)d15.39( 20.88%) 0.0000 0.0011 0.0484 0.1057 -0.0075 0.0013 -0.0713 0.0707 0.0098 0.0016 0.1048 -0.0947 0.0064 -0.0056 0.8608 0.0599 -0.0538 -0.0448 -0.0367 0.2974 0.0833 -0.2702 0.1787 0.0308 0.0322 -0.0559 0.0059 171. (0.00092) RY ( 4) C 5 s( 81.23%)p 0.07( 5.42%)d 0.16( 13.35%) 0.0000 0.0101 0.9002 -0.0434 0.0079 0.0159 -0.1054 0.0021 0.0617 -0.0102 0.0537 0.1827 -0.0454 -0.0023 -0.0201 0.0077 0.0098 0.2789 0.1465 0.0263 0.0066 -0.0235 -0.0224 -0.1280 -0.0113 0.1192 0.0416 172. (0.00067) RY ( 5) C 5 s( 10.51%)p 5.48( 57.59%)d 3.03( 31.90%) 0.0000 0.0033 0.1281 0.2957 0.0361 0.0129 -0.0078 0.4665 -0.0099 0.0015 0.0233 -0.5381 0.1173 -0.0033 -0.1943 -0.1260 0.0197 0.1453 0.1116 0.0402 -0.0114 -0.1279 -0.0259 0.4865 0.1704 -0.0074 -0.0299 173. (0.00044) RY ( 6) C 5 s( 9.02%)p 3.40( 30.64%)d 6.69( 60.34%) 0.0000 0.0019 -0.0209 0.2991 0.0165 0.0069 -0.0847 -0.1164 -0.1838 0.0018 -0.0331 0.4650 -0.0312 0.0042 0.1457 0.1015 -0.0436 0.0327 -0.0627 -0.1242 0.0404 0.3076 -0.0847 0.4809 0.4494 0.2027 0.0726 174. (0.00043) RY ( 7) C 5 s( 5.97%)p 4.07( 24.29%)d11.68( 69.74%) 0.0000 0.0007 0.0279 0.2425 -0.0101 -0.0007 0.0019 -0.2144 -0.0891 0.0028 -0.0690 0.2769 0.0051 -0.0093 -0.2988 -0.1224 0.0566 -0.2135 -0.0989 0.2154 -0.1511 -0.7296 0.1189 0.0423 0.1338 -0.0172 0.0801 175. (0.00036) RY ( 8) C 5 s( 0.12%)p80.48( 9.54%)d99.99( 90.34%) 0.0000 0.0005 0.0196 0.0217 0.0181 0.0012 -0.0049 -0.0177 0.0108 0.0008 0.0062 -0.1002 0.0337 0.0021 0.1434 0.2224 -0.1170 -0.0070 0.0571 -0.8545 -0.1441 -0.3341 0.1573 -0.0192 -0.0059 0.1018 0.0446 176. (0.00035) RY ( 9) C 5 s( 29.02%)p 0.99( 28.70%)d 1.46( 42.28%) 0.0000 0.0005 0.2573 0.4732 -0.0062 -0.0004 0.0731 -0.3308 0.0583 0.0119 -0.0537 -0.2327 0.3330 0.0021 0.0159 0.0181 -0.0118 -0.5455 -0.0059 -0.0336 0.0607 0.2514 -0.0550 -0.0472 -0.2254 0.0321 0.0107 177. (0.00016) RY (10) C 5 s( 22.40%)p 0.22( 4.87%)d 3.25( 72.73%) 0.0000 -0.0104 -0.1597 0.4443 -0.0319 -0.0132 -0.1235 0.0078 -0.0969 -0.0024 -0.0163 0.0534 0.1408 0.0010 -0.0114 0.0211 -0.0172 0.2605 0.4467 -0.0128 -0.0039 0.0440 0.0037 -0.4963 0.2932 -0.2890 -0.2049 178. (0.00013) RY (11) C 5 s( 13.30%)p 2.96( 39.36%)d 3.56( 47.33%) 0.0000 0.0005 0.0856 0.3519 -0.0434 0.0012 0.0669 0.5149 -0.1454 -0.0034 -0.0700 0.1201 -0.2847 -0.0003 -0.0417 0.0250 -0.0105 -0.0820 -0.5748 -0.0968 0.0702 0.0895 0.0792 -0.3144 -0.0767 -0.0524 -0.0081 179. (0.00007) RY (12) C 5 s( 11.96%)p 1.12( 13.36%)d 6.24( 74.68%) 180. (0.00005) RY (13) C 5 s( 0.54%)p14.36( 7.74%)d99.99( 91.72%) 181. (0.00003) RY (14) C 5 s( 5.15%)p14.78( 76.09%)d 3.65( 18.77%) 182. (0.00002) RY (15) C 5 s( 8.93%)p 4.19( 37.37%)d 6.02( 53.70%) 183. (0.00001) RY (16) C 5 s( 4.07%)p 7.39( 30.10%)d16.17( 65.83%) 184. (0.00001) RY (17) C 5 s( 40.42%)p 0.90( 36.25%)d 0.58( 23.32%) 185. (0.00000) RY (18) C 5 s( 7.85%)p 5.37( 42.14%)d 6.37( 50.01%) 186. (0.00000) RY (19) C 5 s( 37.49%)p 0.19( 7.23%)d 1.47( 55.28%) 187. (0.00000) RY (20) C 5 s( 5.73%)p 7.66( 43.87%)d 8.80( 50.40%) 188. (0.00000) RY (21) C 5 s( 4.16%)p10.12( 42.15%)d12.89( 53.69%) 189. (0.00000) RY (22) C 5 s( 0.19%)p99.99( 98.50%)d 6.85( 1.31%) 190. (0.00552) RY ( 1) C 6 s( 1.46%)p63.77( 93.22%)d 3.63( 5.31%) 0.0000 0.0188 0.1192 -0.0076 -0.0016 0.0183 -0.7677 -0.0057 0.0146 -0.0236 -0.5769 -0.0209 0.0252 -0.0023 -0.0891 0.0015 0.0035 0.0010 0.2171 -0.0108 0.0014 0.0046 -0.0172 0.0016 0.0498 -0.0461 -0.0312 191. (0.00273) RY ( 2) C 6 s( 0.70%)p99.99( 96.17%)d 4.47( 3.13%) 0.0000 -0.0135 0.0698 -0.0417 0.0142 -0.0296 -0.6043 -0.0273 -0.0708 -0.0146 0.7615 0.0979 -0.0067 0.0025 -0.0066 -0.0028 -0.0078 -0.0625 -0.1325 0.0134 0.0008 -0.0035 0.0062 -0.0461 0.0539 0.0551 0.0392 192. (0.00079) RY ( 3) C 6 s( 0.15%)p99.99( 45.36%)d99.99( 54.49%) 0.0000 0.0001 0.0381 0.0010 0.0054 0.0024 -0.0375 -0.0434 0.0028 -0.0013 -0.0269 -0.0076 0.0023 0.0197 0.6028 0.2929 0.0030 -0.0048 0.0147 -0.4613 0.2412 -0.4902 0.1671 -0.0602 0.0223 0.0271 -0.0237 193. (0.00047) RY ( 4) C 6 s( 4.67%)p 3.71( 17.34%)d16.70( 77.99%) 0.0000 0.0006 0.2030 -0.0714 -0.0200 0.0051 -0.0034 0.0594 0.0282 0.0000 -0.0017 -0.0535 0.0284 -0.0142 0.3984 0.0511 -0.0620 0.0386 0.0019 0.7433 0.0758 -0.2598 -0.3536 0.0082 -0.0204 -0.1557 -0.0534 194. (0.00032) RY ( 5) C 6 s( 28.89%)p 0.81( 23.41%)d 1.65( 47.69%) 0.0000 -0.0046 0.5239 -0.1188 -0.0182 0.0069 0.0772 -0.4212 0.0164 0.0037 0.0911 0.0284 0.1734 0.0013 -0.0746 -0.0723 0.0198 0.5561 0.2042 -0.0924 -0.0032 0.0411 0.0565 -0.1587 -0.2826 -0.0829 -0.0258 195. (0.00029) RY ( 6) C 6 s( 23.03%)p 2.38( 54.92%)d 0.96( 22.05%) 0.0000 0.0040 0.4618 0.1295 0.0145 0.0131 0.0447 -0.2174 0.5475 -0.0045 -0.0617 0.1119 -0.4261 -0.0012 -0.0025 -0.0378 0.0246 -0.1760 -0.2818 -0.0248 -0.0564 0.0281 0.0137 0.0914 0.2940 0.0927 0.0447 196. (0.00019) RY ( 7) C 6 s( 0.52%)p28.08( 14.66%)d99.99( 84.82%) 0.0000 -0.0041 -0.0295 -0.0405 0.0519 0.0038 -0.0432 -0.3326 -0.0902 -0.0015 -0.1196 0.0539 -0.0898 -0.0012 0.0186 -0.0113 -0.0160 -0.4846 -0.3109 0.0474 0.0300 0.0377 0.0357 -0.2960 -0.6375 -0.0747 -0.1059 197. (0.00017) RY ( 8) C 6 s( 16.01%)p 2.30( 36.88%)d 2.94( 47.11%) 0.0000 0.0148 0.3666 -0.1471 -0.0618 0.0319 0.0512 0.5692 -0.0074 0.0034 -0.0759 -0.0010 0.1802 -0.0006 -0.0408 0.0341 0.0098 -0.0571 -0.1790 -0.0236 -0.0081 0.0619 0.0587 -0.5849 0.0280 0.2523 0.1460 198. (0.00013) RY ( 9) C 6 s( 10.23%)p 0.25( 2.53%)d 8.53( 87.24%) 0.0000 0.0275 -0.0230 0.3176 -0.0096 0.0017 0.0085 -0.1436 -0.0007 -0.0097 0.0181 0.0263 -0.0259 -0.0012 0.0462 -0.0243 -0.0088 -0.0922 0.3738 0.1343 0.0740 -0.0486 -0.0860 0.0191 -0.2055 0.6947 0.4072 199. (0.00007) RY (10) C 6 s( 0.91%)p59.34( 53.93%)d49.69( 45.16%) 200. (0.00004) RY (11) C 6 s( 18.76%)p 2.44( 45.74%)d 1.89( 35.51%) 201. (0.00003) RY (12) C 6 s( 7.25%)p 8.86( 64.25%)d 3.93( 28.50%) 202. (0.00001) RY (13) C 6 s( 30.84%)p 1.69( 51.98%)d 0.56( 17.18%) 203. (0.00001) RY (14) C 6 s( 51.56%)p 0.35( 18.26%)d 0.59( 30.19%) 204. (0.00001) RY (15) C 6 s( 7.80%)p 4.28( 33.37%)d 7.55( 58.83%) 205. (0.00000) RY (16) C 6 s( 54.20%)p 0.43( 23.49%)d 0.41( 22.30%) 206. (0.00000) RY (17) C 6 s( 27.07%)p 1.42( 38.35%)d 1.28( 34.57%) 207. (0.00000) RY (18) C 6 s( 0.04%)p99.99( 17.31%)d99.99( 82.66%) 208. (0.00000) RY (19) C 6 s( 4.01%)p 8.69( 34.80%)d15.27( 61.20%) 209. (0.00000) RY (20) C 6 s( 8.23%)p 0.92( 7.60%)d10.22( 84.17%) 210. (0.00000) RY (21) C 6 s( 0.59%)p99.99( 91.60%)d13.31( 7.81%) 211. (0.00000) RY (22) C 6 s( 3.20%)p10.95( 35.04%)d19.31( 61.76%) 212. (0.00493) RY ( 1) C 7 s( 1.67%)p54.80( 91.35%)d 4.19( 6.99%) 0.0000 0.0186 0.1273 -0.0065 -0.0081 -0.0001 -0.6253 -0.0044 -0.0254 -0.0291 0.7182 -0.0240 -0.0559 -0.0010 0.0386 0.0005 0.0039 -0.0181 -0.1679 -0.0217 -0.0357 0.0071 0.0149 0.0376 0.1732 -0.0758 0.0467 213. (0.00236) RY ( 2) C 7 s( 0.54%)p99.99( 96.25%)d 5.93( 3.21%) 0.0000 0.0097 0.0504 0.0515 -0.0113 -0.0382 0.7414 0.1583 0.0640 0.0110 0.6002 -0.0504 -0.0148 0.0031 -0.1373 -0.0090 -0.0061 -0.0220 -0.1608 -0.0171 0.0004 0.0235 0.0193 0.0365 -0.0138 -0.0466 0.0296 214. (0.00081) RY ( 3) C 7 s( 0.49%)p99.99( 92.30%)d14.82( 7.21%) 0.0000 0.0000 0.0682 -0.0065 -0.0130 -0.0016 0.1287 0.0036 0.0035 -0.0005 0.0394 -0.0098 -0.0145 0.0156 0.9227 -0.2274 -0.0361 -0.0445 -0.0222 -0.1182 -0.0118 -0.2323 -0.0345 -0.0137 0.0066 -0.0081 0.0088 215. (0.00045) RY ( 4) C 7 s( 33.38%)p 0.19( 6.41%)d 1.80( 60.21%) 0.0000 -0.0023 0.5764 -0.0395 0.0085 -0.0097 0.0252 0.0984 0.1170 -0.0039 -0.1556 0.0386 -0.0281 -0.0029 -0.1112 -0.0262 0.0207 -0.3576 -0.0423 0.3680 -0.2825 -0.3627 -0.0342 0.2775 0.1809 -0.1127 -0.0445 216. (0.00038) RY ( 5) C 7 s( 18.25%)p 0.27( 4.93%)d 4.21( 76.82%) 0.0000 -0.0011 0.4248 0.0453 -0.0085 -0.0068 0.0249 0.0359 0.0967 -0.0009 -0.1231 0.1325 -0.0140 0.0008 0.0197 0.0533 -0.0431 -0.2224 -0.0317 -0.5492 0.3001 0.4473 -0.0040 0.2211 0.2426 0.1341 0.0147 217. (0.00021) RY ( 6) C 7 s( 4.61%)p11.52( 53.18%)d 9.15( 42.21%) 0.0000 0.0034 0.1756 0.0922 -0.0826 -0.0175 0.0760 -0.5730 -0.2968 0.0000 -0.0088 0.1670 -0.2753 0.0051 0.0186 0.0625 0.0347 -0.2958 -0.3480 0.1402 0.0247 0.1141 0.0990 -0.3569 -0.1980 0.0588 -0.0190 218. (0.00019) RY ( 7) C 7 s( 18.58%)p 0.85( 15.86%)d 3.53( 65.56%) 0.0000 -0.0108 0.3267 -0.2766 -0.0487 -0.0187 0.0059 -0.1404 0.3481 -0.0022 0.0721 -0.0790 0.0457 -0.0010 -0.0391 0.0300 -0.0371 0.0162 0.4267 -0.1224 -0.0059 0.0187 -0.0526 -0.4946 -0.1764 -0.3454 0.2451 219. (0.00018) RY ( 8) C 7 s( 0.52%)p14.64( 7.54%)d99.99( 91.94%) 0.0000 -0.0022 0.0427 0.0463 -0.0344 0.0019 0.0104 0.0843 0.0990 -0.0002 0.0203 0.0475 0.0323 0.0253 0.2252 -0.0578 -0.0041 0.0562 0.1802 0.6060 0.1250 0.5769 0.3799 0.0867 0.0573 -0.1101 0.0287 220. (0.00007) RY ( 9) C 7 s( 11.21%)p 5.06( 56.69%)d 2.86( 32.10%) 221. (0.00006) RY (10) C 7 s( 16.95%)p 1.89( 32.08%)d 3.01( 50.97%) 222. (0.00004) RY (11) C 7 s( 20.12%)p 0.33( 6.63%)d 3.64( 73.25%) 223. (0.00002) RY (12) C 7 s( 33.68%)p 0.63( 21.29%)d 1.34( 45.03%) 224. (0.00001) RY (13) C 7 s( 4.63%)p 5.73( 26.49%)d14.89( 68.88%) 225. (0.00001) RY (14) C 7 s( 10.70%)p 5.91( 63.24%)d 2.44( 26.06%) 226. (0.00001) RY (15) C 7 s( 20.22%)p 2.00( 40.43%)d 1.95( 39.34%) 227. (0.00001) RY (16) C 7 s( 45.73%)p 0.89( 40.62%)d 0.30( 13.65%) 228. (0.00000) RY (17) C 7 s( 17.40%)p 1.04( 18.10%)d 3.71( 64.50%) 229. (0.00000) RY (18) C 7 s( 27.40%)p 1.64( 45.06%)d 1.01( 27.54%) 230. (0.00000) RY (19) C 7 s( 4.22%)p15.15( 63.98%)d 7.53( 31.80%) 231. (0.00000) RY (20) C 7 s( 0.04%)p99.99( 93.10%)d99.99( 6.86%) 232. (0.00000) RY (21) C 7 s( 0.07%)p86.08( 5.76%)d99.99( 94.18%) 233. (0.00000) RY (22) C 7 s( 9.71%)p 1.95( 18.93%)d 7.35( 71.36%) 234. (0.00647) RY ( 1) C 8 s( 1.99%)p48.04( 95.53%)d 1.25( 2.48%) 0.0000 0.0515 0.1229 0.0404 -0.0222 0.0228 -0.8156 0.0155 -0.0642 0.0177 -0.5303 0.0467 -0.0152 0.0038 0.0338 0.0075 0.0061 0.0756 0.0330 0.0259 0.0231 0.0056 -0.0043 0.0565 -0.1008 -0.0544 -0.0205 235. (0.00289) RY ( 2) C 8 s( 7.06%)p12.35( 87.21%)d 0.81( 5.73%) 0.0000 -0.0048 0.2445 0.1040 0.0013 0.0155 0.5242 0.0132 -0.0109 -0.0007 -0.7674 0.0772 0.0268 -0.0006 -0.0280 -0.0212 -0.0055 -0.0856 0.1679 0.0327 0.0301 0.0187 -0.0148 -0.0852 0.0894 0.0562 0.0286 236. (0.00205) RY ( 3) C 8 s( 15.39%)p 0.35( 5.43%)d 5.15( 79.18%) 0.0000 0.0072 0.3658 -0.1403 -0.0172 0.0105 -0.0323 0.0935 -0.0735 0.0103 0.0656 0.0405 0.1287 -0.0207 0.0025 0.0928 0.0855 0.2790 -0.0180 -0.7392 -0.0731 -0.1350 0.0728 -0.1599 0.1046 0.2817 0.1501 237. (0.00173) RY ( 4) C 8 s( 27.24%)p 0.44( 11.88%)d 2.23( 60.88%) 0.0000 0.0081 0.5133 -0.0939 0.0045 0.0212 -0.0315 0.1233 -0.1465 0.0141 0.1641 -0.1465 0.1589 0.0038 -0.0502 -0.0613 -0.0243 0.3466 -0.0334 0.5936 0.0550 -0.0660 -0.0940 -0.0740 0.2553 0.1288 0.1780 238. (0.00081) RY ( 5) C 8 s( 18.19%)p 1.25( 22.71%)d 3.25( 59.10%) 0.0000 0.0011 0.4226 -0.0358 0.0451 0.0095 -0.0592 -0.1157 -0.0667 -0.0093 0.1677 0.3063 -0.1800 -0.0141 -0.1988 0.0688 0.0822 -0.5728 0.0619 0.0800 -0.0083 -0.4435 0.0219 -0.0525 -0.2281 0.0052 0.0245 239. (0.00072) RY ( 6) C 8 s( 9.59%)p 1.06( 10.14%)d 8.37( 80.27%) 0.0000 0.0019 0.3094 0.0026 -0.0133 0.0103 -0.0538 -0.0662 -0.0754 -0.0044 0.1352 0.0674 -0.1321 0.0068 -0.1115 -0.1833 -0.0439 -0.2362 0.0392 -0.0768 0.0597 0.8402 -0.0291 -0.0424 -0.0847 0.1376 0.0360 240. (0.00043) RY ( 7) C 8 s( 6.84%)p 7.99( 54.68%)d 5.62( 38.48%) 0.0000 0.0134 -0.1046 0.2375 0.0304 0.0101 -0.0739 -0.0499 -0.2647 -0.0035 0.0392 -0.3887 -0.4955 0.0024 0.2486 0.0862 0.0355 -0.1666 0.3444 -0.0322 0.0630 -0.0882 -0.0085 0.0213 0.3109 0.2880 0.2134 241. (0.00028) RY ( 8) C 8 s( 3.37%)p11.11( 37.42%)d17.57( 59.21%) 0.0000 -0.0015 0.0531 0.1555 0.0819 0.0131 0.0191 0.0933 0.0102 0.0067 -0.0124 -0.1209 0.0532 0.0109 0.5668 0.1419 -0.0752 -0.1124 -0.3305 0.0823 -0.0220 0.0358 0.0354 -0.5618 -0.3576 0.0075 0.1300 242. (0.00025) RY ( 9) C 8 s( 8.95%)p 3.68( 32.91%)d 6.50( 58.14%) 0.0000 -0.0054 0.1494 0.1880 -0.1782 -0.0121 0.1213 -0.3138 0.0788 0.0066 0.0367 -0.1049 -0.3739 -0.0038 -0.0471 -0.2334 -0.0250 0.4914 0.1388 -0.0142 0.0475 -0.1035 0.0060 0.0360 -0.5522 -0.0351 -0.0067 243. (0.00016) RY (10) C 8 s( 7.54%)p 8.01( 60.39%)d 4.26( 32.08%) 0.0000 -0.0007 -0.1668 0.2172 -0.0192 0.0075 -0.0491 0.1873 0.0475 0.0071 -0.0601 -0.2472 -0.1272 -0.0076 -0.6789 0.0957 0.1138 -0.0001 -0.2557 -0.0078 0.2737 -0.0133 0.1145 -0.4003 -0.0011 0.0521 0.0646 244. (0.00011) RY (11) C 8 s( 15.07%)p 1.30( 19.59%)d 4.34( 65.35%) 0.0000 0.0135 -0.2681 -0.0011 0.2804 -0.0098 0.0091 0.1970 -0.0132 -0.0087 0.0140 0.2933 0.1950 0.0027 -0.0607 0.1663 0.0329 0.1020 0.2961 0.1223 0.1903 0.0421 -0.0732 0.1282 -0.3833 0.4451 0.3682 245. (0.00006) RY (12) C 8 s( 21.55%)p 3.00( 64.60%)d 0.64( 13.85%) 246. (0.00005) RY (13) C 8 s( 3.86%)p 3.98( 15.37%)d20.92( 80.77%) 247. (0.00003) RY (14) C 8 s( 32.41%)p 0.61( 19.71%)d 1.48( 47.88%) 248. (0.00002) RY (15) C 8 s( 26.63%)p 1.57( 41.84%)d 1.18( 31.53%) 249. (0.00001) RY (16) C 8 s( 18.41%)p 2.97( 54.59%)d 1.47( 27.00%) 250. (0.00001) RY (17) C 8 s( 46.27%)p 0.69( 32.09%)d 0.47( 21.64%) 251. (0.00001) RY (18) C 8 s( 2.77%)p20.15( 55.83%)d14.95( 41.40%) 252. (0.00000) RY (19) C 8 s( 3.81%)p15.62( 59.57%)d 9.60( 36.62%) 253. (0.00000) RY (20) C 8 s( 8.69%)p 5.58( 48.51%)d 4.93( 42.80%) 254. (0.00000) RY (21) C 8 s( 9.20%)p 0.58( 5.32%)d 9.29( 85.48%) 255. (0.00000) RY (22) C 8 s( 5.48%)p11.82( 64.74%)d 5.44( 29.78%) 256. (0.00241) RY ( 1) O 9 s( 0.42%)p99.99( 95.13%)d10.63( 4.45%) 0.0000 -0.0012 0.0628 -0.0149 0.0048 -0.0003 -0.1772 0.0160 0.0013 -0.0014 0.3245 0.0632 0.0063 0.0129 -0.8955 -0.0911 -0.0063 0.0309 0.0337 -0.1784 -0.0798 0.0310 -0.0220 -0.0108 -0.0194 0.0443 0.0171 257. (0.00208) RY ( 2) O 9 s( 2.75%)p34.31( 94.41%)d 1.03( 2.84%) 0.0000 -0.0063 0.1470 -0.0767 0.0018 -0.0047 0.0803 0.0894 -0.0006 0.0044 0.9065 -0.0816 0.0199 -0.0010 0.3149 -0.0409 -0.0003 0.0807 0.1181 0.0578 0.0386 -0.0101 -0.0147 -0.0187 -0.0015 -0.0468 0.0156 258. (0.00046) RY ( 3) O 9 s( 0.09%)p99.99( 88.93%)d99.99( 10.98%) 0.0000 0.0074 0.0274 0.0078 0.0043 -0.0186 -0.6541 0.6495 0.0311 0.0078 -0.0625 0.0655 0.0115 0.0049 0.1347 -0.1077 -0.0032 0.0867 0.0241 0.0894 0.0012 -0.0154 -0.0016 -0.1674 0.0249 0.2524 -0.0343 259. (0.00017) RY ( 4) O 9 s( 24.95%)p 2.72( 67.78%)d 0.29( 7.27%) 0.0000 0.0055 0.4204 0.2697 0.0053 -0.0111 -0.1620 -0.2995 0.0205 0.0039 0.0387 0.6478 -0.0290 0.0047 0.0433 0.3704 0.0174 0.0481 0.0373 0.1764 0.0229 -0.0427 0.0166 -0.1643 -0.0352 0.0757 -0.0350 260. (0.00015) RY ( 5) O 9 s( 10.22%)p 1.29( 13.22%)d 7.49( 76.56%) 0.0000 -0.0126 0.2966 -0.1182 0.0092 -0.0036 -0.1746 0.0069 0.0152 -0.0258 -0.0107 0.1666 0.1038 -0.0011 0.0830 -0.2345 -0.0154 -0.6705 0.1019 -0.0992 0.0137 0.0573 -0.0102 0.5321 -0.0553 -0.0748 0.0218 261. (0.00007) RY ( 6) O 9 s( 4.05%)p 3.37( 13.64%)d20.33( 82.31%) 262. (0.00006) RY ( 7) O 9 s( 14.39%)p 0.44( 6.28%)d 5.51( 79.33%) 263. (0.00003) RY ( 8) O 9 s( 32.02%)p 1.65( 52.76%)d 0.48( 15.22%) 264. (0.00002) RY ( 9) O 9 s( 6.49%)p 3.71( 24.09%)d10.69( 69.41%) 265. (0.00001) RY (10) O 9 s( 6.31%)p10.80( 68.13%)d 4.05( 25.56%) 266. (0.00001) RY (11) O 9 s( 18.88%)p 2.09( 39.47%)d 2.21( 41.65%) 267. (0.00000) RY (12) O 9 s( 1.11%)p19.46( 21.66%)d69.35( 77.22%) 268. (0.00000) RY (13) O 9 s( 54.07%)p 0.71( 38.26%)d 0.14( 7.68%) 269. (0.00000) RY (14) O 9 s( 4.87%)p 8.15( 39.64%)d11.40( 55.49%) 270. (0.00000) RY (15) O 9 s( 2.35%)p20.66( 48.61%)d20.84( 49.04%) 271. (0.00000) RY (16) O 9 s( 54.78%)p 0.08( 4.49%)d 0.74( 40.73%) 272. (0.00000) RY (17) O 9 s( 13.24%)p 2.39( 31.57%)d 4.17( 55.19%) 273. (0.00000) RY (18) O 9 s( 40.66%)p 0.13( 5.10%)d 1.33( 54.24%) 274. (0.00000) RY (19) O 9 s( 0.02%)p31.28( 0.56%)d99.99( 99.42%) 275. (0.00000) RY (20) O 9 s( 4.15%)p20.08( 83.29%)d 3.03( 12.56%) 276. (0.00000) RY (21) O 9 s( 2.96%)p 6.99( 20.69%)d25.80( 76.35%) 277. (0.00000) RY (22) O 9 s( 1.30%)p33.06( 43.11%)d42.63( 55.59%) 278. (0.00171) RY ( 1) H 10 s( 94.17%)p 0.06( 5.83%) 0.0126 0.9703 0.0032 0.2054 -0.0344 -0.1222 279. (0.00090) RY ( 2) H 10 s( 1.99%)p49.37( 98.01%) -0.0016 -0.0804 0.1157 -0.1680 0.1597 -0.9625 280. (0.00044) RY ( 3) H 10 s( 15.87%)p 5.30( 84.13%) 0.0113 0.1065 0.3838 -0.6072 -0.6868 0.0293 281. (0.00017) RY ( 4) H 10 s( 74.30%)p 0.35( 25.70%) 0.0054 -0.1062 0.8554 0.5061 0.0152 0.0259 282. (0.00001) RY ( 5) H 10 s( 13.77%)p 6.26( 86.23%) 283. (0.00137) RY ( 1) H 11 s( 97.96%)p 0.02( 2.04%) 0.0048 0.9897 -0.0119 0.0430 0.1361 0.0021 284. (0.00026) RY ( 2) H 11 s( 68.39%)p 0.46( 31.61%) -0.0131 0.0908 0.8219 -0.2006 -0.5252 0.0053 285. (0.00013) RY ( 3) H 11 s( 0.00%)p 1.00(100.00%) -0.0001 0.0024 0.0003 -0.1072 0.0317 -0.9937 286. (0.00005) RY ( 4) H 11 s( 1.75%)p56.05( 98.25%) 287. (0.00003) RY ( 5) H 11 s( 31.96%)p 2.13( 68.04%) 288. (0.00172) RY ( 1) H 12 s( 98.74%)p 0.01( 1.26%) 0.0049 0.9936 -0.0031 -0.1121 -0.0007 0.0080 289. (0.00035) RY ( 2) H 12 s( 71.20%)p 0.40( 28.80%) -0.0128 0.0316 0.8431 0.2559 -0.4701 -0.0395 290. (0.00011) RY ( 3) H 12 s( 0.00%)p 1.00(100.00%) -0.0002 0.0004 0.0028 -0.0678 0.0518 -0.9963 291. (0.00006) RY ( 4) H 12 s( 1.88%)p52.17( 98.12%) 292. (0.00003) RY ( 5) H 12 s( 28.26%)p 2.54( 71.74%) 293. (0.01168) RY ( 1) C 13 s( 20.10%)p 3.96( 79.52%)d 0.02( 0.38%) 0.0000 0.0573 0.4444 0.0075 -0.0153 -0.0533 -0.5404 0.0211 -0.0108 0.0599 0.6984 -0.0364 0.0193 0.0075 -0.0815 -0.0034 -0.0023 -0.0496 -0.0289 -0.0032 -0.0021 0.0045 0.0038 -0.0062 -0.0129 -0.0096 -0.0104 294. (0.00404) RY ( 2) C 13 s( 34.38%)p 0.37( 12.72%)d 1.54( 52.90%) 0.0000 -0.0033 0.5781 0.0977 -0.0048 0.0190 0.1528 0.0685 0.1023 0.0501 -0.2565 -0.1189 0.0717 0.0010 0.0250 -0.0104 0.0033 0.1536 -0.1006 0.0679 -0.0093 0.0236 0.0033 -0.6957 0.0719 0.0270 0.0124 295. (0.00176) RY ( 3) C 13 s( 5.03%)p16.60( 83.55%)d 2.27( 11.42%) 0.0000 0.0135 0.2220 -0.0267 -0.0121 -0.0161 -0.6259 -0.0525 -0.1113 0.0389 -0.6293 0.0787 0.1542 0.0037 -0.0226 0.0039 -0.0129 0.1143 -0.1096 -0.0067 -0.0021 -0.0268 0.0153 0.2928 -0.0324 -0.0131 -0.0338 296. (0.00132) RY ( 4) C 13 s( 0.01%)p 1.00( 1.78%)d55.26( 98.22%) 0.0000 0.0000 0.0068 -0.0031 -0.0028 -0.0031 -0.0030 0.0089 0.0018 0.0025 -0.0100 -0.0036 -0.0016 -0.0347 -0.0340 0.1066 -0.0618 0.0788 0.0168 -0.8639 -0.2405 0.3769 0.0528 -0.0418 -0.0192 0.1528 0.0335 297. (0.00040) RY ( 5) C 13 s( 31.27%)p 0.85( 26.60%)d 1.35( 42.14%) 0.0000 -0.0125 0.5575 0.0150 0.0390 -0.0182 0.4581 -0.1844 -0.0347 0.0203 0.0294 -0.0416 0.0899 0.0045 0.0950 -0.0215 -0.0055 0.0971 0.1380 -0.0471 -0.0248 -0.0230 -0.0071 0.5689 0.2334 -0.0779 -0.0728 298. (0.00029) RY ( 6) C 13 s( 0.13%)p99.99( 90.60%)d69.37( 9.26%) 0.0000 -0.0009 0.0101 0.0347 -0.0055 -0.0032 0.0879 -0.0387 0.0492 0.0016 -0.0394 -0.0238 0.0194 -0.0239 -0.8997 0.2756 0.0763 0.0164 -0.0147 -0.0622 0.0897 -0.1826 -0.1923 0.0165 0.0688 -0.0416 -0.0566 299. (0.00022) RY ( 7) C 13 s( 5.25%)p 8.99( 47.17%)d 9.07( 47.59%) 0.0000 0.0020 0.2233 -0.0034 0.0506 0.0030 0.1771 0.3093 -0.5398 0.0059 -0.0415 0.1602 -0.1402 -0.0024 -0.0759 0.0073 -0.0192 -0.3026 -0.1246 0.0168 0.0838 -0.0314 -0.0233 0.0766 -0.3735 0.3392 0.3156 300. (0.00017) RY ( 8) C 13 s( 3.96%)p 1.52( 6.02%)d22.73( 90.02%) 0.0000 -0.0040 0.0125 0.1961 -0.0314 0.0064 0.0376 -0.1844 0.0348 -0.0151 -0.0369 -0.0507 -0.1311 -0.0011 0.0329 0.0310 -0.0127 -0.5473 -0.6937 -0.0491 -0.0750 0.0726 0.0636 0.0352 0.2323 -0.1850 -0.1122 301. (0.00005) RY ( 9) C 13 s( 12.90%)p 1.62( 20.89%)d 5.13( 66.21%) 302. (0.00002) RY (10) C 13 s( 16.05%)p 0.85( 13.64%)d 4.38( 70.31%) 303. (0.00002) RY (11) C 13 s( 34.36%)p 0.54( 18.42%)d 1.37( 47.22%) 304. (0.00001) RY (12) C 13 s( 21.02%)p 2.49( 52.44%)d 1.26( 26.54%) 305. (0.00001) RY (13) C 13 s( 2.37%)p35.78( 84.77%)d 5.43( 12.86%) 306. (0.00001) RY (14) C 13 s( 32.42%)p 1.21( 39.21%)d 0.88( 28.37%) 307. (0.00000) RY (15) C 13 s( 25.35%)p 2.54( 64.41%)d 0.40( 10.24%) 308. (0.00000) RY (16) C 13 s( 16.59%)p 4.13( 68.51%)d 0.90( 14.90%) 309. (0.00000) RY (17) C 13 s( 8.28%)p 7.94( 65.76%)d 3.14( 25.97%) 310. (0.00000) RY (18) C 13 s( 22.06%)p 0.11( 2.47%)d 3.42( 75.47%) 311. (0.00000) RY (19) C 13 s( 6.65%)p 5.63( 37.45%)d 8.41( 55.90%) 312. (0.00000) RY (20) C 13 s( 0.71%)p20.85( 14.84%)d99.99( 84.45%) 313. (0.00000) RY (21) C 13 s( 0.06%)p94.55( 5.32%)d99.99( 94.62%) 314. (0.00000) RY (22) C 13 s( 0.77%)p84.10( 64.67%)d44.94( 34.56%) 315. (0.00390) RY ( 1) O 14 s( 0.01%)p 1.00( 98.53%)d 0.01( 1.46%) 0.0000 -0.0009 0.0088 0.0041 0.0018 -0.0161 0.7972 -0.0182 -0.0060 -0.0079 0.5881 0.0467 0.0016 0.0009 -0.0336 0.0042 0.0006 0.0147 0.0242 0.0048 0.0093 -0.0052 0.0047 0.0113 -0.1100 0.0363 -0.0083 316. (0.00065) RY ( 2) O 14 s( 0.01%)p 1.00( 93.48%)d 0.07( 6.52%) 0.0000 0.0000 0.0081 -0.0049 -0.0011 0.0016 0.0777 0.0085 0.0019 -0.0011 -0.0499 -0.0054 -0.0009 0.0169 0.9617 0.0214 0.0224 0.0024 0.0116 -0.1857 -0.0455 -0.1246 0.1093 -0.0225 0.0022 0.0127 0.0177 317. (0.00048) RY ( 3) O 14 s( 46.88%)p 1.10( 51.34%)d 0.04( 1.79%) 0.0000 0.0033 0.6846 -0.0067 0.0024 0.0132 -0.1812 0.4285 0.0007 -0.0156 0.2792 -0.4634 0.0072 -0.0021 0.0186 -0.0583 0.0007 0.1158 0.0517 0.0093 0.0091 -0.0064 -0.0076 -0.0174 -0.0163 0.0036 0.0302 318. (0.00011) RY ( 4) O 14 s( 20.72%)p 1.25( 25.87%)d 2.58( 53.41%) 0.0000 0.0052 0.4221 0.1658 0.0387 0.0358 0.1663 -0.3738 -0.1575 0.0051 -0.2191 0.1080 0.0420 -0.0026 -0.0267 0.0515 0.0188 0.1053 -0.0688 0.0847 -0.0268 0.0013 -0.0007 -0.6410 0.2098 0.2317 -0.0420 319. (0.00003) RY ( 5) O 14 s( 3.18%)p15.80( 50.23%)d14.66( 46.59%) 320. (0.00002) RY ( 6) O 14 s( 30.73%)p 0.69( 21.21%)d 1.56( 48.06%) 321. (0.00001) RY ( 7) O 14 s( 1.39%)p39.48( 54.90%)d31.44( 43.71%) 322. (0.00001) RY ( 8) O 14 s( 16.18%)p 2.51( 40.57%)d 2.67( 43.25%) 323. (0.00000) RY ( 9) O 14 s( 0.21%)p99.99( 48.69%)d99.99( 51.10%) 324. (0.00000) RY (10) O 14 s( 0.95%)p82.98( 78.95%)d21.13( 20.10%) 325. (0.00000) RY (11) O 14 s( 24.71%)p 0.73( 18.00%)d 2.32( 57.29%) 326. (0.00000) RY (12) O 14 s( 22.16%)p 1.65( 36.54%)d 1.86( 41.30%) 327. (0.00000) RY (13) O 14 s( 21.19%)p 0.53( 11.24%)d 3.19( 67.57%) 328. (0.00000) RY (14) O 14 s( 70.22%)p 0.19( 13.25%)d 0.24( 16.52%) 329. (0.00000) RY (15) O 14 s( 0.22%)p99.99( 90.92%)d39.64( 8.86%) 330. (0.00000) RY (16) O 14 s( 10.37%)p 1.41( 14.65%)d 7.23( 74.98%) 331. (0.00000) RY (17) O 14 s( 0.01%)p 1.00( 0.71%)d99.99( 99.28%) 332. (0.00000) RY (18) O 14 s( 0.01%)p 1.00( 0.36%)d99.99( 99.63%) 333. (0.00000) RY (19) O 14 s( 2.59%)p21.04( 54.51%)d16.55( 42.90%) 334. (0.00000) RY (20) O 14 s( 3.69%)p 7.78( 28.72%)d18.32( 67.59%) 335. (0.00000) RY (21) O 14 s( 24.51%)p 2.47( 60.49%)d 0.61( 15.00%) 336. (0.00000) RY (22) O 14 s( 0.08%)p99.65( 7.95%)d99.99( 91.97%) 337. (0.00203) RY ( 1) H 15 s( 96.36%)p 0.04( 3.64%) 0.0058 0.9816 0.0102 0.1899 -0.0086 -0.0162 338. (0.00019) RY ( 2) H 15 s( 68.19%)p 0.47( 31.81%) -0.0088 -0.1171 0.8174 0.5585 0.0491 -0.0615 339. (0.00010) RY ( 3) H 15 s( 2.50%)p38.96( 97.50%) 340. (0.00007) RY ( 4) H 15 s( 0.01%)p99.99( 99.99%) 341. (0.00005) RY ( 5) H 15 s( 33.04%)p 2.03( 66.96%) 342. (0.00308) RY ( 1)Br 16 s( 0.53%)p66.19( 35.16%)d99.99( 64.30%) 0.0000 0.0000 0.0000 -0.0024 0.0726 0.0025 0.0059 0.0000 -0.0004 0.0000 0.0000 -0.0042 -0.0297 -0.0041 -0.0068 -0.0007 0.0000 0.0000 0.0000 -0.0101 -0.1303 -0.0074 -0.0003 -0.0004 0.0000 0.0000 0.0000 0.0021 0.5719 0.0734 -0.0305 0.0135 -0.0005 0.0000 0.0459 0.0007 0.0002 0.0000 -0.1739 -0.0606 0.0098 0.0000 -0.7617 -0.0125 0.0284 0.0000 -0.1373 -0.0006 0.0052 0.0000 -0.0820 -0.0103 0.0006 343. (0.00155) RY ( 2)Br 16 s( 23.39%)p 1.02( 23.90%)d 2.25( 52.71%) 0.0000 0.0000 0.0000 -0.0143 0.4826 -0.0259 0.0109 0.0002 -0.0005 0.0000 0.0000 -0.0267 -0.2304 0.0873 -0.0087 -0.0016 0.0000 0.0000 0.0000 -0.0667 -0.4034 0.0601 -0.0329 0.0013 -0.0002 0.0000 0.0000 -0.0050 -0.0628 0.0371 0.0167 -0.0004 0.0001 0.0000 0.4948 0.0184 -0.0097 0.0000 0.2344 -0.0644 -0.0049 0.0000 0.1265 0.0318 -0.0045 0.0000 -0.4221 -0.0767 0.0034 0.0000 0.1065 -0.1000 -0.0168 344. (0.00099) RY ( 3)Br 16 s( 0.32%)p99.99( 75.84%)d75.29( 23.85%) 0.0000 0.0000 0.0000 -0.0022 0.0142 0.0542 -0.0046 0.0001 0.0004 0.0000 0.0000 -0.0109 0.7795 -0.0653 -0.0197 0.0170 -0.0003 0.0000 0.0000 -0.0077 -0.3596 0.0716 0.0310 -0.0047 0.0000 0.0000 0.0000 0.0002 -0.0992 -0.0170 -0.0032 -0.0022 0.0000 0.0000 -0.1802 0.2448 0.0021 0.0000 -0.0974 0.0302 0.0013 0.0000 0.0186 0.0238 0.0009 0.0000 -0.3197 0.1682 0.0057 0.0000 0.0463 -0.0445 0.0026 345. (0.00048) RY ( 4)Br 16 s( 0.77%)p 9.68( 7.48%)d99.99( 91.75%) 0.0000 0.0000 0.0000 -0.0052 0.0782 -0.0394 0.0049 -0.0007 -0.0003 0.0000 0.0000 -0.0082 -0.0999 -0.0563 -0.0146 0.0007 0.0003 0.0000 0.0000 -0.0280 -0.2262 0.0203 0.0203 -0.0091 0.0005 0.0000 0.0000 0.0005 -0.0229 -0.0702 -0.0546 -0.0061 -0.0001 0.0000 0.2453 -0.0425 -0.0101 0.0000 -0.7726 0.3143 0.0098 0.0000 0.2055 -0.1305 0.0023 0.0000 0.1194 0.0594 -0.0030 0.0000 -0.2830 0.0472 0.0182 346. (0.00033) RY ( 5)Br 16 s( 8.73%)p 4.31( 37.60%)d 6.15( 53.67%) 0.0000 0.0000 0.0000 -0.0070 -0.1473 0.2560 0.0035 -0.0008 0.0019 0.0000 0.0000 -0.0071 -0.2671 -0.0565 0.0840 0.0032 -0.0004 0.0000 0.0000 -0.0342 -0.5173 -0.0680 0.0790 0.0090 -0.0001 0.0000 0.0000 -0.0002 -0.1139 0.0041 0.0407 0.0037 0.0000 0.0000 -0.3554 -0.1830 0.0042 0.0000 0.2269 -0.0687 -0.0028 0.0000 -0.0102 0.0679 -0.0066 0.0000 -0.0195 0.1514 0.0124 0.0000 -0.5316 0.0975 0.0204 347. (0.00015) RY ( 6)Br 16 s( 2.34%)p11.19( 26.23%)d30.47( 71.42%) 0.0000 0.0000 0.0000 0.0004 -0.0330 0.1492 -0.0094 0.0013 -0.0005 0.0000 0.0000 0.0116 -0.2297 0.0012 0.0042 -0.0025 -0.0014 0.0000 0.0000 -0.0019 0.1003 -0.0587 -0.0344 0.0347 -0.0006 0.0000 0.0000 -0.0103 0.4093 0.1580 -0.0286 0.0090 0.0005 0.0000 -0.4281 -0.0471 0.0426 0.0000 -0.1835 0.0454 0.0005 0.0000 0.3983 -0.1486 -0.0022 0.0000 -0.5112 -0.0388 0.0462 0.0000 0.2098 -0.0172 -0.0340 348. (0.00009) RY ( 7)Br 16 s( 1.53%)p29.27( 44.77%)d35.12( 53.70%) 349. (0.00006) RY ( 8)Br 16 s( 37.71%)p 0.68( 25.51%)d 0.98( 36.78%) 350. (0.00004) RY ( 9)Br 16 s( 0.70%)p76.84( 53.98%)d64.51( 45.32%) 351. (0.00004) RY (10)Br 16 s( 28.85%)p 0.49( 14.18%)d 1.97( 56.97%) 352. (0.00002) RY (11)Br 16 s( 1.41%)p50.21( 70.81%)d19.70( 27.78%) 353. (0.00002) RY (12)Br 16 s( 0.39%)p99.99( 86.67%)d32.99( 12.94%) 354. (0.00001) RY (13)Br 16 s( 15.14%)p 0.53( 8.01%)d 5.08( 76.85%) 355. (0.00001) RY (14)Br 16 s( 28.36%)p 1.38( 39.02%)d 1.15( 32.63%) 356. (0.00001) RY (15)Br 16 s( 28.57%)p 2.19( 62.50%)d 0.31( 8.93%) 357. (0.00001) RY (16)Br 16 s( 15.21%)p 5.23( 79.54%)d 0.34( 5.24%) 358. (0.00000) RY (17)Br 16 s( 9.76%)p 3.27( 31.91%)d 5.98( 58.33%) 359. (0.00000) RY (18)Br 16 s( 4.62%)p 8.08( 37.31%)d12.57( 58.07%) 360. (0.00000) RY (19)Br 16 s( 12.19%)p 2.20( 26.81%)d 5.00( 61.00%) 361. (0.00000) RY (20)Br 16 s( 5.12%)p 6.32( 32.36%)d12.21( 62.52%) 362. (0.00000) RY (21)Br 16 s( 15.98%)p 0.79( 12.59%)d 4.47( 71.43%) 363. (0.00000) RY (22)Br 16 s( 95.90%)p 0.04( 4.02%)d 0.00( 0.07%) 364. (0.00000) RY (23)Br 16 s( 11.26%)p 5.19( 58.44%)d 2.69( 30.30%) 365. (0.00000) RY (24)Br 16 s( 6.19%)p10.14( 62.82%)d 5.00( 30.99%) 366. (0.00000) RY (25)Br 16 s( 3.03%)p31.78( 96.27%)d 0.23( 0.70%) 367. (0.00000) RY (26)Br 16 s( 0.89%)p96.87( 86.60%)d13.98( 12.50%) 368. (0.00000) RY (27)Br 16 s( 25.82%)p 1.05( 27.11%)d 1.82( 47.07%) 369. (0.00000) RY (28)Br 16 s( 1.00%)p97.46( 97.47%)d 1.53( 1.53%) 370. (0.00000) RY (29)Br 16 s( 2.34%)p 5.72( 13.36%)d36.09( 84.30%) 371. (0.00000) RY (30)Br 16 s( 64.64%)p 0.20( 12.63%)d 0.35( 22.72%) 372. (0.00000) RY (31)Br 16 s( 2.53%)p12.80( 32.38%)d25.74( 65.10%) 373. (0.00000) RY (32)Br 16 s( 17.11%)p 4.54( 77.72%)d 0.30( 5.18%) 374. (0.00000) RY (33)Br 16 s( 4.18%)p11.29( 47.13%)d11.66( 48.70%) 375. (0.00000) RY (34)Br 16 s( 13.89%)p 2.10( 29.13%)d 4.10( 56.98%) 376. (0.00000) RY (35)Br 16 s( 9.50%)p 2.45( 23.29%)d 7.07( 67.21%) 377. (0.00045) RY ( 1) H 17 s( 99.00%)p 0.01( 1.00%) 0.0027 0.9950 0.0010 0.0873 -0.0071 -0.0484 378. (0.00006) RY ( 2) H 17 s( 8.69%)p10.51( 91.31%) 379. (0.00006) RY ( 3) H 17 s( 0.41%)p99.99( 99.59%) 380. (0.00003) RY ( 4) H 17 s( 91.92%)p 0.09( 8.08%) 381. (0.00001) RY ( 5) H 17 s( 0.05%)p99.99( 99.95%) 382. (0.00117) RY ( 1) H 18 s( 99.17%)p 0.01( 0.83%) 0.0031 0.9958 -0.0018 0.0136 -0.0771 0.0467 383. (0.00010) RY ( 2) H 18 s( 33.85%)p 1.95( 66.15%) 384. (0.00006) RY ( 3) H 18 s( 18.46%)p 4.42( 81.54%) 385. (0.00005) RY ( 4) H 18 s( 48.16%)p 1.08( 51.84%) 386. (0.00003) RY ( 5) H 18 s( 0.42%)p99.99( 99.58%) 387. (0.00112) RY ( 1) H 19 s( 99.54%)p 0.00( 0.46%) 0.0032 0.9977 -0.0028 0.0459 -0.0225 0.0440 388. (0.00015) RY ( 2) H 19 s( 47.65%)p 1.10( 52.35%) 0.0085 0.0468 0.6886 -0.6588 0.0854 -0.2867 389. (0.00007) RY ( 3) H 19 s( 43.30%)p 1.31( 56.70%) 390. (0.00006) RY ( 4) H 19 s( 0.27%)p99.99( 99.73%) 391. (0.00003) RY ( 5) H 19 s( 9.30%)p 9.75( 90.70%) 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 =============================================================================== 26. LP ( 1) O 2 -- -- 144.9 348.7 -- -- -- -- 27. LP ( 2) O 2 -- -- 103.0 224.8 -- -- -- -- 28. LP ( 1) O 9 -- -- 90.0 59.4 -- -- -- -- 29. LP ( 2) O 9 -- -- 11.5 314.6 -- -- -- -- 30. LP ( 1) O 14 -- -- 84.6 129.4 -- -- -- -- 31. LP ( 2) O 14 -- -- 91.7 38.2 -- -- -- -- 33. LP ( 2)Br 16 -- -- 84.1 160.5 -- -- -- -- 34. LP ( 3)Br 16 -- -- 172.6 121.9 -- -- -- -- 35. BD ( 1) C 1- O 2 147.3 119.1 -- -- -- 31.4 299.2 1.3 37. BD ( 1) C 1- H 18 48.8 58.9 50.4 59.8 1.7 -- -- -- 38. BD ( 1) C 1- H 19 66.1 210.6 67.4 209.6 1.6 -- -- -- 39. BD ( 1) O 2- C 3 83.5 132.2 82.1 133.0 1.5 96.0 310.4 1.9 40. BD ( 1) C 3- C 4 86.8 188.1 86.7 192.6 4.6 92.8 4.9 3.2 41. BD ( 1) C 3- C 8 90.5 68.7 90.2 66.3 2.4 89.2 251.3 2.6 42. BD ( 2) C 3- C 8 90.5 68.7 174.3 144.9 88.2 173.0 180.1 87.9 43. BD ( 1) C 4- C 5 84.9 128.8 84.8 131.9 3.1 95.1 305.6 3.1 44. BD ( 2) C 4- C 5 84.9 128.8 3.8 318.7 88.6 6.3 320.8 89.0 45. BD ( 1) C 4-Br 16 93.2 250.2 92.4 249.2 1.3 -- -- -- 47. BD ( 1) C 5- C 13 85.8 185.3 86.1 186.6 1.4 94.2 7.0 1.6 48. BD ( 1) C 6- C 7 94.8 9.2 94.2 11.0 2.0 84.6 187.2 2.0 49. BD ( 2) C 6- C 7 94.8 9.2 175.9 145.0 88.1 173.2 167.3 88.4 51. BD ( 1) C 7- C 8 95.0 307.9 95.1 309.7 1.8 85.2 124.6 3.3 54. BD ( 1) O 9- H 10 100.8 295.0 101.7 297.5 2.6 -- -- -- 56. BD ( 2) C 13- O 14 84.7 128.7 2.8 345.7 86.9 7.0 322.8 88.5 57. BD ( 1) C 13- H 15 91.3 249.2 91.1 247.0 2.2 -- -- -- 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 26. LP ( 1) O 2 59. BD*( 1) C 1- H 17 2.46 0.90 0.042 26. LP ( 1) O 2 61. BD*( 1) C 1- H 19 1.04 0.90 0.027 26. LP ( 1) O 2 63. BD*( 1) C 3- C 4 2.00 1.06 0.041 26. LP ( 1) O 2 65. BD*( 2) C 3- C 8 5.97 0.52 0.050 26. LP ( 1) O 2 77. BD*( 1) O 9- H 10 0.62 0.90 0.021 26. LP ( 1) O 2 81. RY ( 1) C 1 1.39 1.73 0.044 26. LP ( 1) O 2 125. RY ( 1) C 3 1.34 2.00 0.046 27. LP ( 2) O 2 60. BD*( 1) C 1- H 18 5.58 0.71 0.056 27. LP ( 2) O 2 61. BD*( 1) C 1- H 19 4.73 0.72 0.052 27. LP ( 2) O 2 63. BD*( 1) C 3- C 4 6.24 0.87 0.066 27. LP ( 2) O 2 64. BD*( 1) C 3- C 8 7.29 0.86 0.071 27. LP ( 2) O 2 65. BD*( 2) C 3- C 8 1.95 0.34 0.023 27. LP ( 2) O 2 77. BD*( 1) O 9- H 10 1.68 0.72 0.031 27. LP ( 2) O 2 82. RY ( 2) C 1 0.88 1.82 0.036 27. LP ( 2) O 2 128. RY ( 4) C 3 0.96 2.45 0.043 28. LP ( 1) O 9 64. BD*( 1) C 3- C 8 5.41 1.06 0.068 28. LP ( 1) O 9 74. BD*( 1) C 7- C 8 0.51 1.09 0.021 28. LP ( 1) O 9 234. RY ( 1) C 8 2.34 1.70 0.056 29. LP ( 2) O 9 65. BD*( 2) C 3- C 8 35.68 0.34 0.098 29. LP ( 2) O 9 236. RY ( 3) C 8 1.19 2.27 0.046 29. LP ( 2) O 9 279. RY ( 2) H 10 1.17 2.13 0.045 30. LP ( 1) O 14 70. BD*( 1) C 5- C 13 0.91 1.00 0.027 30. LP ( 1) O 14 293. RY ( 1) C 13 9.68 1.68 0.114 30. LP ( 1) O 14 309. RY (17) C 13 0.76 4.26 0.051 31. LP ( 2) O 14 70. BD*( 1) C 5- C 13 19.79 0.70 0.105 31. LP ( 2) O 14 80. BD*( 1) C 13- H 15 22.49 0.64 0.107 31. LP ( 2) O 14 294. RY ( 2) C 13 2.28 2.16 0.063 32. LP ( 1)Br 16 66. BD*( 1) C 4- C 5 0.89 1.23 0.030 32. LP ( 1)Br 16 146. RY ( 1) C 4 0.96 1.90 0.038 33. LP ( 2)Br 16 63. BD*( 1) C 3- C 4 3.48 0.84 0.048 33. LP ( 2)Br 16 66. BD*( 1) C 4- C 5 3.18 0.85 0.046 33. LP ( 2)Br 16 80. BD*( 1) C 13- H 15 0.98 0.67 0.023 33. LP ( 2)Br 16 147. RY ( 2) C 4 0.52 1.08 0.021 34. LP ( 3)Br 16 67. BD*( 2) C 4- C 5 12.67 0.30 0.055 34. LP ( 3)Br 16 148. RY ( 3) C 4 0.70 1.13 0.025 35. BD ( 1) C 1- O 2 64. BD*( 1) C 3- C 8 0.52 1.24 0.023 35. BD ( 1) C 1- O 2 65. BD*( 2) C 3- C 8 3.43 0.72 0.044 35. BD ( 1) C 1- O 2 126. RY ( 2) C 3 0.90 1.94 0.037 35. BD ( 1) C 1- O 2 127. RY ( 3) C 3 1.58 1.68 0.046 36. BD ( 1) C 1- H 17 62. BD*( 1) O 2- C 3 2.42 0.84 0.040 37. BD ( 1) C 1- H 18 103. RY ( 1) O 2 0.60 1.24 0.024 38. BD ( 1) C 1- H 19 103. RY ( 1) O 2 0.53 1.24 0.023 39. BD ( 1) O 2- C 3 59. BD*( 1) C 1- H 17 0.55 1.18 0.023 39. BD ( 1) O 2- C 3 63. BD*( 1) C 3- C 4 1.18 1.33 0.035 39. BD ( 1) O 2- C 3 66. BD*( 1) C 4- C 5 1.13 1.35 0.035 39. BD ( 1) O 2- C 3 74. BD*( 1) C 7- C 8 1.26 1.34 0.037 39. BD ( 1) O 2- C 3 83. RY ( 3) C 1 0.65 1.95 0.032 39. BD ( 1) O 2- C 3 235. RY ( 2) C 8 0.53 2.38 0.032 40. BD ( 1) C 3- C 4 58. BD*( 1) C 1- O 2 0.56 0.90 0.020 40. BD ( 1) C 3- C 4 62. BD*( 1) O 2- C 3 1.19 0.98 0.031 40. BD ( 1) C 3- C 4 64. BD*( 1) C 3- C 8 3.00 1.17 0.053 40. BD ( 1) C 3- C 4 66. BD*( 1) C 4- C 5 2.19 1.20 0.046 40. BD ( 1) C 3- C 4 70. BD*( 1) C 5- C 13 2.71 1.09 0.048 40. BD ( 1) C 3- C 4 76. BD*( 1) C 8- O 9 2.01 1.01 0.040 40. BD ( 1) C 3- C 4 103. RY ( 1) O 2 0.82 1.39 0.030 40. BD ( 1) C 3- C 4 168. RY ( 1) C 5 1.13 2.09 0.043 40. BD ( 1) C 3- C 4 169. RY ( 2) C 5 1.70 1.96 0.052 40. BD ( 1) C 3- C 4 235. RY ( 2) C 8 1.00 2.24 0.042 40. BD ( 1) C 3- C 4 242. RY ( 9) C 8 0.64 4.06 0.046 41. BD ( 1) C 3- C 8 58. BD*( 1) C 1- O 2 0.96 0.88 0.026 41. BD ( 1) C 3- C 8 63. BD*( 1) C 3- C 4 3.72 1.17 0.059 41. BD ( 1) C 3- C 8 68. BD*( 1) C 4-Br 16 4.24 0.71 0.049 41. BD ( 1) C 3- C 8 74. BD*( 1) C 7- C 8 2.49 1.18 0.048 41. BD ( 1) C 3- C 8 75. BD*( 1) C 7- H 11 1.69 1.06 0.038 41. BD ( 1) C 3- C 8 103. RY ( 1) O 2 0.56 1.37 0.025 41. BD ( 1) C 3- C 8 146. RY ( 1) C 4 0.57 1.85 0.029 41. BD ( 1) C 3- C 8 212. RY ( 1) C 7 1.53 2.00 0.049 41. BD ( 1) C 3- C 8 257. RY ( 2) O 9 0.59 1.43 0.026 42. BD ( 2) C 3- C 8 58. BD*( 1) C 1- O 2 2.39 0.53 0.032 42. BD ( 2) C 3- C 8 59. BD*( 1) C 1- H 17 0.55 0.66 0.017 42. BD ( 2) C 3- C 8 67. BD*( 2) C 4- C 5 25.28 0.28 0.076 42. BD ( 2) C 3- C 8 72. BD*( 2) C 6- C 7 14.65 0.31 0.060 42. BD ( 2) C 3- C 8 104. RY ( 2) O 2 1.25 1.06 0.032 42. BD ( 2) C 3- C 8 148. RY ( 3) C 4 0.96 1.12 0.029 42. BD ( 2) C 3- C 8 214. RY ( 3) C 7 1.36 0.72 0.028 42. BD ( 2) C 3- C 8 256. RY ( 1) O 9 1.16 0.91 0.029 43. BD ( 1) C 4- C 5 62. BD*( 1) O 2- C 3 3.62 0.96 0.053 43. BD ( 1) C 4- C 5 63. BD*( 1) C 3- C 4 1.94 1.17 0.042 43. BD ( 1) C 4- C 5 69. BD*( 1) C 5- C 6 2.91 1.18 0.052 43. BD ( 1) C 4- C 5 70. BD*( 1) C 5- C 13 1.86 1.07 0.040 43. BD ( 1) C 4- C 5 73. BD*( 1) C 6- H 12 1.56 1.07 0.037 43. BD ( 1) C 4- C 5 78. BD*( 1) C 13- O 14 0.68 1.25 0.026 43. BD ( 1) C 4- C 5 125. RY ( 1) C 3 1.36 2.11 0.048 43. BD ( 1) C 4- C 5 126. RY ( 2) C 3 0.63 1.86 0.031 43. BD ( 1) C 4- C 5 190. RY ( 1) C 6 1.01 2.04 0.041 43. BD ( 1) C 4- C 5 295. RY ( 3) C 13 0.64 1.89 0.031 44. BD ( 2) C 4- C 5 65. BD*( 2) C 3- C 8 18.18 0.28 0.064 44. BD ( 2) C 4- C 5 67. BD*( 2) C 4- C 5 1.73 0.28 0.020 44. BD ( 2) C 4- C 5 72. BD*( 2) C 6- C 7 19.48 0.30 0.069 44. BD ( 2) C 4- C 5 79. BD*( 2) C 13- O 14 19.85 0.29 0.068 44. BD ( 2) C 4- C 5 127. RY ( 3) C 3 0.94 1.24 0.031 44. BD ( 2) C 4- C 5 192. RY ( 3) C 6 1.10 1.75 0.039 44. BD ( 2) C 4- C 5 298. RY ( 6) C 13 0.59 0.87 0.020 44. BD ( 2) C 4- C 5 342. RY ( 1)Br 16 1.44 0.80 0.030 45. BD ( 1) C 4-Br 16 62. BD*( 1) O 2- C 3 1.32 0.88 0.030 45. BD ( 1) C 4-Br 16 64. BD*( 1) C 3- C 8 3.04 1.07 0.051 45. BD ( 1) C 4-Br 16 69. BD*( 1) C 5- C 6 2.91 1.10 0.051 45. BD ( 1) C 4-Br 16 125. RY ( 1) C 3 1.70 2.03 0.052 45. BD ( 1) C 4-Br 16 168. RY ( 1) C 5 0.67 1.99 0.033 45. BD ( 1) C 4-Br 16 169. RY ( 2) C 5 0.78 1.86 0.034 46. BD ( 1) C 5- C 6 66. BD*( 1) C 4- C 5 3.34 1.15 0.055 46. BD ( 1) C 5- C 6 68. BD*( 1) C 4-Br 16 5.25 0.67 0.053 46. BD ( 1) C 5- C 6 70. BD*( 1) C 5- C 13 1.49 1.03 0.035 46. BD ( 1) C 5- C 6 71. BD*( 1) C 6- C 7 1.83 1.18 0.042 46. BD ( 1) C 5- C 6 73. BD*( 1) C 6- H 12 0.80 1.04 0.026 46. BD ( 1) C 5- C 6 75. BD*( 1) C 7- H 11 2.19 1.02 0.042 46. BD ( 1) C 5- C 6 80. BD*( 1) C 13- H 15 1.07 0.97 0.029 46. BD ( 1) C 5- C 6 146. RY ( 1) C 4 0.82 1.81 0.034 46. BD ( 1) C 5- C 6 212. RY ( 1) C 7 0.67 1.97 0.032 46. BD ( 1) C 5- C 6 213. RY ( 2) C 7 2.08 1.74 0.054 46. BD ( 1) C 5- C 6 293. RY ( 1) C 13 1.11 1.71 0.039 46. BD ( 1) C 5- C 6 295. RY ( 3) C 13 0.51 1.86 0.028 47. BD ( 1) C 5- C 13 63. BD*( 1) C 3- C 4 2.06 1.12 0.043 47. BD ( 1) C 5- C 13 66. BD*( 1) C 4- C 5 1.68 1.14 0.039 47. BD ( 1) C 5- C 13 69. BD*( 1) C 5- C 6 1.28 1.14 0.034 47. BD ( 1) C 5- C 13 71. BD*( 1) C 6- C 7 2.10 1.17 0.044 47. BD ( 1) C 5- C 13 78. BD*( 1) C 13- O 14 0.50 1.20 0.022 47. BD ( 1) C 5- C 13 146. RY ( 1) C 4 1.67 1.80 0.049 47. BD ( 1) C 5- C 13 190. RY ( 1) C 6 1.33 1.99 0.046 47. BD ( 1) C 5- C 13 315. RY ( 1) O 14 1.48 1.46 0.041 48. BD ( 1) C 6- C 7 69. BD*( 1) C 5- C 6 2.04 1.16 0.044 48. BD ( 1) C 6- C 7 70. BD*( 1) C 5- C 13 2.31 1.05 0.044 48. BD ( 1) C 6- C 7 73. BD*( 1) C 6- H 12 0.92 1.05 0.028 48. BD ( 1) C 6- C 7 74. BD*( 1) C 7- C 8 1.87 1.16 0.042 48. BD ( 1) C 6- C 7 75. BD*( 1) C 7- H 11 1.25 1.03 0.032 48. BD ( 1) C 6- C 7 76. BD*( 1) C 8- O 9 3.47 0.97 0.052 48. BD ( 1) C 6- C 7 168. RY ( 1) C 5 2.11 2.05 0.059 48. BD ( 1) C 6- C 7 173. RY ( 6) C 5 0.53 3.09 0.036 48. BD ( 1) C 6- C 7 234. RY ( 1) C 8 1.49 1.76 0.046 48. BD ( 1) C 6- C 7 237. RY ( 4) C 8 0.55 2.47 0.033 49. BD ( 2) C 6- C 7 65. BD*( 2) C 3- C 8 26.08 0.27 0.074 49. BD ( 2) C 6- C 7 67. BD*( 2) C 4- C 5 18.92 0.27 0.063 50. BD ( 1) C 6- H 12 66. BD*( 1) C 4- C 5 4.04 1.03 0.058 50. BD ( 1) C 6- H 12 70. BD*( 1) C 5- C 13 0.71 0.92 0.023 50. BD ( 1) C 6- H 12 74. BD*( 1) C 7- C 8 3.05 1.03 0.050 50. BD ( 1) C 6- H 12 75. BD*( 1) C 7- H 11 0.78 0.91 0.024 50. BD ( 1) C 6- H 12 168. RY ( 1) C 5 1.12 1.92 0.041 50. BD ( 1) C 6- H 12 212. RY ( 1) C 7 1.07 1.85 0.040 51. BD ( 1) C 7- C 8 62. BD*( 1) O 2- C 3 2.57 0.95 0.044 51. BD ( 1) C 7- C 8 64. BD*( 1) C 3- C 8 2.28 1.14 0.046 51. BD ( 1) C 7- C 8 71. BD*( 1) C 6- C 7 1.96 1.21 0.043 51. BD ( 1) C 7- C 8 73. BD*( 1) C 6- H 12 2.21 1.06 0.043 51. BD ( 1) C 7- C 8 75. BD*( 1) C 7- H 11 0.75 1.05 0.025 51. BD ( 1) C 7- C 8 76. BD*( 1) C 8- O 9 0.56 0.98 0.021 51. BD ( 1) C 7- C 8 77. BD*( 1) O 9- H 10 1.50 1.01 0.035 51. BD ( 1) C 7- C 8 126. RY ( 2) C 3 0.83 1.85 0.035 51. BD ( 1) C 7- C 8 190. RY ( 1) C 6 0.93 2.03 0.039 51. BD ( 1) C 7- C 8 191. RY ( 2) C 6 1.76 1.70 0.049 51. BD ( 1) C 7- C 8 257. RY ( 2) O 9 0.68 1.42 0.028 52. BD ( 1) C 7- H 11 64. BD*( 1) C 3- C 8 3.38 1.01 0.052 52. BD ( 1) C 7- H 11 69. BD*( 1) C 5- C 6 3.15 1.05 0.051 52. BD ( 1) C 7- H 11 71. BD*( 1) C 6- C 7 0.67 1.08 0.024 52. BD ( 1) C 7- H 11 73. BD*( 1) C 6- H 12 0.64 0.94 0.022 52. BD ( 1) C 7- H 11 76. BD*( 1) C 8- O 9 1.30 0.85 0.030 52. BD ( 1) C 7- H 11 190. RY ( 1) C 6 1.03 1.90 0.040 52. BD ( 1) C 7- H 11 234. RY ( 1) C 8 0.51 1.65 0.026 52. BD ( 1) C 7- H 11 244. RY (11) C 8 0.53 3.96 0.041 53. BD ( 1) C 8- O 9 63. BD*( 1) C 3- C 4 1.31 1.37 0.038 53. BD ( 1) C 8- O 9 71. BD*( 1) C 6- C 7 0.93 1.42 0.032 53. BD ( 1) C 8- O 9 74. BD*( 1) C 7- C 8 0.59 1.38 0.025 53. BD ( 1) C 8- O 9 212. RY ( 1) C 7 0.66 2.20 0.034 54. BD ( 1) O 9- H 10 64. BD*( 1) C 3- C 8 0.76 1.22 0.027 54. BD ( 1) O 9- H 10 74. BD*( 1) C 7- C 8 4.76 1.25 0.069 54. BD ( 1) O 9- H 10 234. RY ( 1) C 8 2.07 1.86 0.055 54. BD ( 1) O 9- H 10 235. RY ( 2) C 8 0.70 2.29 0.036 55. BD ( 1) C 13- O 14 66. BD*( 1) C 4- C 5 1.07 1.46 0.035 55. BD ( 1) C 13- O 14 70. BD*( 1) C 5- C 13 0.82 1.34 0.030 55. BD ( 1) C 13- O 14 168. RY ( 1) C 5 0.60 2.35 0.034 55. BD ( 1) C 13- O 14 169. RY ( 2) C 5 1.27 2.21 0.047 56. BD ( 2) C 13- O 14 67. BD*( 2) C 4- C 5 6.85 0.38 0.045 57. BD ( 1) C 13- H 15 69. BD*( 1) C 5- C 6 3.27 1.06 0.052 57. BD ( 1) C 13- H 15 168. RY ( 1) C 5 0.72 1.95 0.033 57. BD ( 1) C 13- H 15 315. RY ( 1) O 14 1.24 1.38 0.037 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H7O3Br) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99998 -10.24356 2. CR ( 1) O 2 1.99999 -19.17916 3. CR ( 1) C 3 1.99999 -10.26052 4. CR ( 1) C 4 1.99998 -10.26033 5. CR ( 1) C 5 1.99999 -10.20500 6. CR ( 1) C 6 1.99999 -10.20252 7. CR ( 1) C 7 1.99999 -10.19724 8. CR ( 1) C 8 1.99999 -10.26953 9. CR ( 1) O 9 1.99999 -19.18379 10. CR ( 1) C 13 1.99998 -10.26423 11. CR ( 1) O 14 1.99999 -19.12312 12. CR ( 1)Br 16 2.00000 -62.11581 13. CR ( 2)Br 16 2.00000 -481.66387 14. CR ( 3)Br 16 1.99999 -10.26304 15. CR ( 4)Br 16 2.00000 -52.99434 16. CR ( 5)Br 16 2.00000 -9.84541 17. CR ( 6)Br 16 2.00000 -52.99742 18. CR ( 7)Br 16 2.00000 -9.85598 19. CR ( 8)Br 16 2.00000 -52.99411 20. CR ( 9)Br 16 2.00000 -9.84458 21. CR (10)Br 16 1.99993 -2.64872 22. CR (11)Br 16 1.99998 -2.63976 23. CR (12)Br 16 1.99997 -2.64798 24. CR (13)Br 16 1.99992 -2.64875 25. CR (14)Br 16 1.99994 -2.64235 26. LP ( 1) O 2 1.94630 -0.52905 65(v),59(v),63(v),81(v) 125(v),61(v),77(r) 27. LP ( 2) O 2 1.92405 -0.34847 64(v),63(v),60(v),61(v) 65(v),77(r),128(v),82(v) 28. LP ( 1) O 9 1.97843 -0.55245 64(v),234(v),74(v) 29. LP ( 2) O 9 1.85215 -0.35102 65(v),236(v),279(v) 30. LP ( 1) O 14 1.98523 -0.57204 293(v),70(v),309(v) 31. LP ( 2) O 14 1.88342 -0.27552 80(v),70(v),294(v) 32. LP ( 1)Br 16 1.99473 -0.69179 146(v),66(v) 33. LP ( 2)Br 16 1.96805 -0.30891 63(v),66(v),80(r),147(v) 34. LP ( 3)Br 16 1.93089 -0.30863 67(v),148(v) 35. BD ( 1) C 1- O 2 1.98056 -0.73134 65(v),127(v),126(v),64(v) 36. BD ( 1) C 1- H 17 1.99202 -0.51841 62(v) 37. BD ( 1) C 1- H 18 1.99664 -0.52204 103(v) 38. BD ( 1) C 1- H 19 1.99642 -0.52024 103(v) 39. BD ( 1) O 2- C 3 1.98879 -0.80737 74(v),63(g),66(v),83(v) 59(v),235(v) 40. BD ( 1) C 3- C 4 1.97774 -0.66269 64(g),70(v),66(g),76(v) 169(v),62(g),168(v),235(v) 103(v),242(v),58(v) 41. BD ( 1) C 3- C 8 1.96834 -0.64704 68(v),63(g),74(g),75(v) 212(v),58(v),257(v),146(v) 103(v) 42. BD ( 2) C 3- C 8 1.60744 -0.29410 67(v),72(v),58(v),214(v) 104(v),256(v),148(v),59(r) 43. BD ( 1) C 4- C 5 1.97606 -0.64277 62(v),69(g),63(g),70(g) 73(v),125(v),190(v),78(v) 295(v),126(v) 44. BD ( 2) C 4- C 5 1.66961 -0.29031 79(v),72(v),65(v),67(g) 342(v),192(v),127(v),298(v) 45. BD ( 1) C 4-Br 16 1.98098 -0.56268 64(v),69(v),125(v),62(v) 169(v),168(v) 46. BD ( 1) C 5- C 6 1.96272 -0.60847 68(v),66(g),75(v),213(v) 71(g),70(g),293(v),80(v) 146(v),73(g),212(v),295(v) 47. BD ( 1) C 5- C 13 1.97983 -0.59593 71(v),63(v),66(g),146(v) 315(v),190(v),69(g),78(g) 48. BD ( 1) C 6- C 7 1.97581 -0.62147 76(v),70(v),168(v),69(g) 74(g),234(v),75(g),73(g) 237(v),173(v) 49. BD ( 2) C 6- C 7 1.68882 -0.27661 65(v),67(v) 50. BD ( 1) C 6- H 12 1.97704 -0.49520 66(v),74(v),168(v),212(v) 75(v),70(v) 51. BD ( 1) C 7- C 8 1.97484 -0.63413 62(v),64(g),73(v),71(g) 191(v),77(v),190(v),126(v) 75(g),257(v),76(g) 52. BD ( 1) C 7- H 11 1.97916 -0.50499 64(v),69(v),76(v),190(v) 71(g),73(v),244(v),234(v) 53. BD ( 1) C 8- O 9 1.99300 -0.84048 63(v),71(v),212(v),74(g) 54. BD ( 1) O 9- H 10 1.98656 -0.71228 74(v),234(v),64(v),235(v) 55. BD ( 1) C 13- O 14 1.99551 -0.91583 169(v),66(v),70(g),168(v) 56. BD ( 2) C 13- O 14 1.98025 -0.38813 67(v) 57. BD ( 1) C 13- H 15 1.98605 -0.51621 69(v),315(v),168(v) ------ non-Lewis ---------------------------------- 58. BD*( 1) C 1- O 2 0.01042 0.23758 59. BD*( 1) C 1- H 17 0.00859 0.36897 60. BD*( 1) C 1- H 18 0.01611 0.35670 61. BD*( 1) C 1- H 19 0.01798 0.36736 62. BD*( 1) O 2- C 3 0.02608 0.31846 63. BD*( 1) C 3- C 4 0.03782 0.52653 64. BD*( 1) C 3- C 8 0.04440 0.50843 65. BD*( 2) C 3- C 8 0.41421 -0.01051 66. BD*( 1) C 4- C 5 0.02885 0.53938 67. BD*( 2) C 4- C 5 0.47113 -0.01056 68. BD*( 1) C 4-Br 16 0.03926 0.06571 69. BD*( 1) C 5- C 6 0.02270 0.54177 70. BD*( 1) C 5- C 13 0.06302 0.42614 71. BD*( 1) C 6- C 7 0.01096 0.57486 72. BD*( 2) C 6- C 7 0.28560 0.01326 73. BD*( 1) C 6- H 12 0.01538 0.43074 74. BD*( 1) C 7- C 8 0.02272 0.53546 75. BD*( 1) C 7- H 11 0.01355 0.41260 76. BD*( 1) C 8- O 9 0.01896 0.34355 77. BD*( 1) O 9- H 10 0.01729 0.37475 78. BD*( 1) C 13- O 14 0.00320 0.60441 79. BD*( 2) C 13- O 14 0.11763 0.00000 80. BD*( 1) C 13- H 15 0.06203 0.35951 81. RY ( 1) C 1 0.00218 1.20298 82. RY ( 2) C 1 0.00135 1.46767 83. RY ( 3) C 1 0.00108 1.14267 84. RY ( 4) C 1 0.00053 0.72918 85. RY ( 5) C 1 0.00029 1.37698 86. RY ( 6) C 1 0.00014 2.40578 87. RY ( 7) C 1 0.00006 0.88019 88. RY ( 8) C 1 0.00004 4.41351 89. RY ( 9) C 1 0.00003 1.55247 90. RY (10) C 1 0.00001 1.54761 91. RY (11) C 1 0.00001 2.61389 92. RY (12) C 1 0.00001 2.79086 93. RY (13) C 1 0.00000 2.35499 94. RY (14) C 1 0.00000 0.87524 95. RY (15) C 1 0.00000 10.13352 96. RY (16) C 1 0.00000 5.23456 97. RY (17) C 1 0.00000 3.76029 98. RY (18) C 1 0.00000 2.24435 99. RY (19) C 1 0.00000 3.36572 100. RY (20) C 1 0.00000 3.56338 101. RY (21) C 1 0.00000 3.42168 102. RY (22) C 1 0.00000 3.44951 103. RY ( 1) O 2 0.00521 0.72275 104. RY ( 2) O 2 0.00370 0.76466 105. RY ( 3) O 2 0.00099 1.37184 106. RY ( 4) O 2 0.00065 0.85821 107. RY ( 5) O 2 0.00044 1.74081 108. RY ( 6) O 2 0.00035 1.51720 109. RY ( 7) O 2 0.00015 2.00608 110. RY ( 8) O 2 0.00008 3.05306 111. RY ( 9) O 2 0.00007 3.98096 112. RY (10) O 2 0.00003 3.95512 113. RY (11) O 2 0.00002 2.45782 114. RY (12) O 2 0.00002 2.50947 115. RY (13) O 2 0.00001 4.10087 116. RY (14) O 2 0.00000 3.74036 117. RY (15) O 2 0.00000 2.07526 118. RY (16) O 2 0.00000 6.28061 119. RY (17) O 2 0.00000 5.50627 120. RY (18) O 2 0.00000 7.16243 121. RY (19) O 2 0.00000 5.46684 122. RY (20) O 2 0.00000 4.83662 123. RY (21) O 2 0.00000 7.16229 124. RY (22) O 2 0.00000 47.08908 125. RY ( 1) C 3 0.00556 1.47017 126. RY ( 2) C 3 0.00352 1.21297 127. RY ( 3) C 3 0.00275 0.95230 128. RY ( 4) C 3 0.00153 2.10324 129. RY ( 5) C 3 0.00105 1.97992 130. RY ( 6) C 3 0.00088 1.92623 131. RY ( 7) C 3 0.00062 1.95606 132. RY ( 8) C 3 0.00049 1.98019 133. RY ( 9) C 3 0.00032 1.94581 134. RY (10) C 3 0.00026 2.87053 135. RY (11) C 3 0.00019 1.89835 136. RY (12) C 3 0.00013 2.38164 137. RY (13) C 3 0.00008 2.44690 138. RY (14) C 3 0.00005 3.50928 139. RY (15) C 3 0.00004 4.15397 140. RY (16) C 3 0.00002 3.32108 141. RY (17) C 3 0.00002 3.06836 142. RY (18) C 3 0.00001 3.06413 143. RY (19) C 3 0.00000 9.89796 144. RY (20) C 3 0.00000 3.49205 145. RY (21) C 3 0.00000 7.22002 146. RY ( 1) C 4 0.00578 1.20490 147. RY ( 2) C 4 0.00515 0.77135 148. RY ( 3) C 4 0.00262 0.82407 149. RY ( 4) C 4 0.00116 1.66564 150. RY ( 5) C 4 0.00075 1.74354 151. RY ( 6) C 4 0.00043 2.10438 152. RY ( 7) C 4 0.00031 2.27552 153. RY ( 8) C 4 0.00023 1.67042 154. RY ( 9) C 4 0.00020 2.44268 155. RY (10) C 4 0.00016 1.63814 156. RY (11) C 4 0.00014 1.42640 157. RY (12) C 4 0.00008 2.91550 158. RY (13) C 4 0.00005 2.33821 159. RY (14) C 4 0.00003 3.84691 160. RY (15) C 4 0.00002 2.27446 161. RY (16) C 4 0.00001 3.43954 162. RY (17) C 4 0.00001 2.98396 163. RY (18) C 4 0.00001 3.40082 164. RY (19) C 4 0.00000 2.48674 165. RY (20) C 4 0.00000 5.32932 166. RY (21) C 4 0.00000 17.19827 167. RY (22) C 4 0.00000 3.23591 168. RY ( 1) C 5 0.00585 1.42939 169. RY ( 2) C 5 0.00464 1.29699 170. RY ( 3) C 5 0.00137 0.94924 171. RY ( 4) C 5 0.00092 1.15012 172. RY ( 5) C 5 0.00067 2.28031 173. RY ( 6) C 5 0.00044 2.47261 174. RY ( 7) C 5 0.00043 2.21750 175. RY ( 8) C 5 0.00036 1.49178 176. RY ( 9) C 5 0.00035 3.47255 177. RY (10) C 5 0.00016 3.43181 178. RY (11) C 5 0.00013 3.64736 179. RY (12) C 5 0.00007 2.73531 180. RY (13) C 5 0.00005 2.95411 181. RY (14) C 5 0.00003 3.01346 182. RY (15) C 5 0.00002 2.76898 183. RY (16) C 5 0.00001 2.54062 184. RY (17) C 5 0.00001 8.10572 185. RY (18) C 5 0.00000 4.74450 186. RY (19) C 5 0.00000 8.12442 187. RY (20) C 5 0.00000 2.53252 188. RY (21) C 5 0.00000 2.14804 189. RY (22) C 5 0.00000 2.78103 190. RY ( 1) C 6 0.00552 1.39694 191. RY ( 2) C 6 0.00273 1.06131 192. RY ( 3) C 6 0.00079 1.46061 193. RY ( 4) C 6 0.00047 1.21617 194. RY ( 5) C 6 0.00032 2.20272 195. RY ( 6) C 6 0.00029 2.79549 196. RY ( 7) C 6 0.00019 2.56985 197. RY ( 8) C 6 0.00017 1.88907 198. RY ( 9) C 6 0.00013 2.25381 199. RY (10) C 6 0.00007 1.34176 200. RY (11) C 6 0.00004 2.05123 201. RY (12) C 6 0.00003 1.59543 202. RY (13) C 6 0.00001 4.32618 203. RY (14) C 6 0.00001 12.06148 204. RY (15) C 6 0.00001 1.74422 205. RY (16) C 6 0.00000 2.20203 206. RY (17) C 6 0.00000 4.67521 207. RY (18) C 6 0.00000 3.08313 208. RY (19) C 6 0.00000 2.23816 209. RY (20) C 6 0.00000 5.05007 210. RY (21) C 6 0.00000 2.66116 211. RY (22) C 6 0.00000 3.33514 212. RY ( 1) C 7 0.00493 1.35712 213. RY ( 2) C 7 0.00236 1.13187 214. RY ( 3) C 7 0.00081 0.43076 215. RY ( 4) C 7 0.00045 2.20897 216. RY ( 5) C 7 0.00038 2.37387 217. RY ( 6) C 7 0.00021 3.63014 218. RY ( 7) C 7 0.00019 1.85014 219. RY ( 8) C 7 0.00018 1.22814 220. RY ( 9) C 7 0.00007 2.64364 221. RY (10) C 7 0.00006 1.99054 222. RY (11) C 7 0.00004 2.18195 223. RY (12) C 7 0.00002 3.14270 224. RY (13) C 7 0.00001 2.06303 225. RY (14) C 7 0.00001 4.13969 226. RY (15) C 7 0.00001 4.12172 227. RY (16) C 7 0.00001 8.26080 228. RY (17) C 7 0.00000 4.85025 229. RY (18) C 7 0.00000 4.10713 230. RY (19) C 7 0.00000 2.16561 231. RY (20) C 7 0.00000 2.56197 232. RY (21) C 7 0.00000 3.28773 233. RY (22) C 7 0.00000 4.93497 234. RY ( 1) C 8 0.00647 1.14328 235. RY ( 2) C 8 0.00289 1.57634 236. RY ( 3) C 8 0.00205 1.91859 237. RY ( 4) C 8 0.00173 1.84649 238. RY ( 5) C 8 0.00081 2.18575 239. RY ( 6) C 8 0.00072 1.87606 240. RY ( 7) C 8 0.00043 2.73110 241. RY ( 8) C 8 0.00028 1.89507 242. RY ( 9) C 8 0.00025 3.39983 243. RY (10) C 8 0.00016 2.10994 244. RY (11) C 8 0.00011 3.45163 245. RY (12) C 8 0.00006 3.45993 246. RY (13) C 8 0.00005 2.60128 247. RY (14) C 8 0.00003 2.71872 248. RY (15) C 8 0.00002 3.39167 249. RY (16) C 8 0.00001 3.33859 250. RY (17) C 8 0.00001 7.08451 251. RY (18) C 8 0.00001 1.88774 252. RY (19) C 8 0.00000 2.37576 253. RY (20) C 8 0.00000 2.65464 254. RY (21) C 8 0.00000 4.55609 255. RY (22) C 8 0.00000 2.62961 256. RY ( 1) O 9 0.00241 0.62004 257. RY ( 2) O 9 0.00208 0.78698 258. RY ( 3) O 9 0.00046 0.62478 259. RY ( 4) O 9 0.00017 1.62495 260. RY ( 5) O 9 0.00015 2.19695 261. RY ( 6) O 9 0.00007 2.09582 262. RY ( 7) O 9 0.00006 2.05539 263. RY ( 8) O 9 0.00003 1.07777 264. RY ( 9) O 9 0.00002 1.94282 265. RY (10) O 9 0.00001 1.20368 266. RY (11) O 9 0.00001 2.49374 267. RY (12) O 9 0.00000 2.10771 268. RY (13) O 9 0.00000 2.54354 269. RY (14) O 9 0.00000 5.72721 270. RY (15) O 9 0.00000 6.63726 271. RY (16) O 9 0.00000 30.14552 272. RY (17) O 9 0.00000 5.24733 273. RY (18) O 9 0.00000 23.59092 274. RY (19) O 9 0.00000 6.72133 275. RY (20) O 9 0.00000 5.26646 276. RY (21) O 9 0.00000 6.27067 277. RY (22) O 9 0.00000 6.40115 278. RY ( 1) H 10 0.00171 1.45810 279. RY ( 2) H 10 0.00090 1.77929 280. RY ( 3) H 10 0.00044 2.01809 281. RY ( 4) H 10 0.00017 1.96923 282. RY ( 5) H 10 0.00001 2.49922 283. RY ( 1) H 11 0.00137 0.64138 284. RY ( 2) H 11 0.00026 2.61352 285. RY ( 3) H 11 0.00013 1.80905 286. RY ( 4) H 11 0.00005 2.21914 287. RY ( 5) H 11 0.00003 2.27501 288. RY ( 1) H 12 0.00172 0.74823 289. RY ( 2) H 12 0.00035 2.61011 290. RY ( 3) H 12 0.00011 1.80371 291. RY ( 4) H 12 0.00006 2.22503 292. RY ( 5) H 12 0.00003 2.25841 293. RY ( 1) C 13 0.01168 1.10339 294. RY ( 2) C 13 0.00404 1.88258 295. RY ( 3) C 13 0.00176 1.25008 296. RY ( 4) C 13 0.00132 1.73270 297. RY ( 5) C 13 0.00040 2.36775 298. RY ( 6) C 13 0.00029 0.57568 299. RY ( 7) C 13 0.00022 1.88277 300. RY ( 8) C 13 0.00017 2.99663 301. RY ( 9) C 13 0.00005 2.18363 302. RY (10) C 13 0.00002 2.50424 303. RY (11) C 13 0.00002 1.51564 304. RY (12) C 13 0.00001 2.55629 305. RY (13) C 13 0.00001 0.87841 306. RY (14) C 13 0.00001 7.68008 307. RY (15) C 13 0.00000 2.02809 308. RY (16) C 13 0.00000 2.53604 309. RY (17) C 13 0.00000 3.68881 310. RY (18) C 13 0.00000 6.54508 311. RY (19) C 13 0.00000 4.69867 312. RY (20) C 13 0.00000 2.71750 313. RY (21) C 13 0.00000 3.13814 314. RY (22) C 13 0.00000 2.87845 315. RY ( 1) O 14 0.00390 0.86169 316. RY ( 2) O 14 0.00065 0.67010 317. RY ( 3) O 14 0.00048 1.32890 318. RY ( 4) O 14 0.00011 2.59086 319. RY ( 5) O 14 0.00003 1.60536 320. RY ( 6) O 14 0.00002 1.69707 321. RY ( 7) O 14 0.00001 1.27143 322. RY ( 8) O 14 0.00001 2.61846 323. RY ( 9) O 14 0.00000 1.38662 324. RY (10) O 14 0.00000 3.79430 325. RY (11) O 14 0.00000 2.77004 326. RY (12) O 14 0.00000 3.43439 327. RY (13) O 14 0.00000 2.73110 328. RY (14) O 14 0.00000 36.57436 329. RY (15) O 14 0.00000 5.02149 330. RY (16) O 14 0.00000 10.23269 331. RY (17) O 14 0.00000 6.75557 332. RY (18) O 14 0.00000 6.75161 333. RY (19) O 14 0.00000 5.47748 334. RY (20) O 14 0.00000 6.96612 335. RY (21) O 14 0.00000 5.56762 336. RY (22) O 14 0.00000 6.72501 337. RY ( 1) H 15 0.00203 0.65698 338. RY ( 2) H 15 0.00019 2.24063 339. RY ( 3) H 15 0.00010 2.59437 340. RY ( 4) H 15 0.00007 1.74694 341. RY ( 5) H 15 0.00005 2.15585 342. RY ( 1)Br 16 0.00308 0.50824 343. RY ( 2)Br 16 0.00155 0.71374 344. RY ( 3)Br 16 0.00099 0.79025 345. RY ( 4)Br 16 0.00048 0.48115 346. RY ( 5)Br 16 0.00033 0.54584 347. RY ( 6)Br 16 0.00015 0.88615 348. RY ( 7)Br 16 0.00009 1.03510 349. RY ( 8)Br 16 0.00006 1.22228 350. RY ( 9)Br 16 0.00004 1.43366 351. RY (10)Br 16 0.00004 2.74149 352. RY (11)Br 16 0.00002 1.18879 353. RY (12)Br 16 0.00002 2.53715 354. RY (13)Br 16 0.00001 2.29794 355. RY (14)Br 16 0.00001 2.53412 356. RY (15)Br 16 0.00001 1.17204 357. RY (16)Br 16 0.00001 4.00787 358. RY (17)Br 16 0.00000 2.17657 359. RY (18)Br 16 0.00000 3.14447 360. RY (19)Br 16 0.00000 4.32147 361. RY (20)Br 16 0.00000 2.68968 362. RY (21)Br 16 0.00000 8.04062 363. RY (22)Br 16 0.00000 926.33973 364. RY (23)Br 16 0.00000 3.58277 365. RY (24)Br 16 0.00000 15.55342 366. RY (25)Br 16 0.00000 304.69515 367. RY (26)Br 16 0.00000 9.36101 368. RY (27)Br 16 0.00000 7.08697 369. RY (28)Br 16 0.00000 287.45034 370. RY (29)Br 16 0.00000 36.75533 371. RY (30)Br 16 0.00000 94.62990 372. RY (31)Br 16 0.00000 5.41839 373. RY (32)Br 16 0.00000 252.87648 374. RY (33)Br 16 0.00000 12.39800 375. RY (34)Br 16 0.00000 3.93987 376. RY (35)Br 16 0.00000 18.19577 377. RY ( 1) H 17 0.00045 0.44643 378. RY ( 2) H 17 0.00006 1.89596 379. RY ( 3) H 17 0.00006 2.31092 380. RY ( 4) H 17 0.00003 2.30266 381. RY ( 5) H 17 0.00001 2.11554 382. RY ( 1) H 18 0.00117 0.49490 383. RY ( 2) H 18 0.00010 2.10372 384. RY ( 3) H 18 0.00006 2.04305 385. RY ( 4) H 18 0.00005 2.12467 386. RY ( 5) H 18 0.00003 2.38165 387. RY ( 1) H 19 0.00112 0.50750 388. RY ( 2) H 19 0.00015 2.08629 389. RY ( 3) H 19 0.00007 2.47514 390. RY ( 4) H 19 0.00006 1.91136 391. RY ( 5) H 19 0.00003 2.15417 ------------------------------- Total Lewis 112.07702 ( 98.3132%) Valence non-Lewis 1.76790 ( 1.5508%) Rydberg non-Lewis 0.15508 ( 0.1360%) ------------------------------- Total unit 1 114.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 9 2 14 2 16 3 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 3 4 D 3 8 D 4 5 S 4 16 S 5 6 S 5 13 D 6 7 S 6 12 S 7 8 S 7 11 S 8 9 S 9 10 D 13 14 S 13 15 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 5831680 words of 99526215 available 84 candidate reference structure(s) calculated by SR LEWIS NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 59 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.57 above minimum (rhomin=1.92298) Initial loops searched 114 bonding pattern(s); 9 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 33.33 kcal/mol for reference 3 Delocalization list threshold set to 2.91 kcal/mol for reference 4 Delocalization list threshold set to 32.36 kcal/mol for reference 5 Delocalization list threshold set to 1.21 kcal/mol for reference 6 Delocalization list threshold set to 1.21 kcal/mol for reference 7 Delocalization list threshold set to 135.74 kcal/mol for reference 8 Delocalization list threshold set to 3.83 kcal/mol for reference 9 Reference 1: rho*=1.92298, f(w)=0.96388 converged after 133 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 2: rho*=1.95416, f(w)=0.96451 converged after 132 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 3: rho*=2.45728, f(w)=0.68262 converged after 13 iterations Warning: reference structure has lower weight than 2 of the secondaries Reference 4: rho*=2.31903, f(w)=0.92300 converged after 115 iterations low weight, neglected in multi-reference treatment Reference 5: rho*=2.48983, f(w)=0.74585 converged after 19 iterations Warning: reference structure has lower weight than 4 of the secondaries Reference 6: rho*=2.40031, f(w)=0.85539 converged after 111 iterations low weight, neglected in multi-reference treatment Reference 7: rho*=2.26201, f(w)=0.85601 converged after 117 iterations low weight, neglected in multi-reference treatment Reference 8: rho*=2.44385, f(w)=0.50190 converged after 2 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 9: rho*=2.37451, f(w)=0.91895 converged after 111 iterations low weight, neglected in multi-reference treatment Multi-ref( 5): D(W)=0.03726, F(W)=0.23224 converged after 231 iterations 7 reference structures have low weight (<35.0% of 11.2%); discarded Multi-ref( 2): D(W)=0.03726, F(W)=0.23223 converged after 207 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.50512 1.92298 0.04865 0.96388 0.97391 0.97391 2 0.49488 1.95416 0.04951 0.96451 0.97437 0.97437 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 0 0 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 0 1 0 5. C 0 0 0 2 0 1 0 0 0 0 0 0 1 0 0 0 0 6. C 0 0 0 0 1 0 2 0 0 0 0 1 0 0 0 0 0 7. C 0 0 0 0 0 2 0 1 0 0 1 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. O 0 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 13. C 0 0 0 0 1 0 0 0 0 0 0 0 0 2 1 0 0 14. O 0 0 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 16. Br 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 3 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 ---- --- --- 1. C 1 1 2. O 0 0 3. C 0 0 4. C 0 0 5. C 0 0 6. C 0 0 7. C 0 0 8. C 0 0 9. O 0 0 10. H 0 0 11. H 0 0 12. H 0 0 13. C 0 0 14. O 0 0 15. H 0 0 16. Br 0 0 17. H 0 0 18. H 0 0 19. H 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 20.31 2* 18.35 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 5.98 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5 4 (2) 4.28 ( C 3- C 8), C 8- O 9, C 3, ( O 9) 5 3.72 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 8- O 9, C 7, ( O 9) 6 3.45 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 4 7 3.24 ( C 3- C 8), ( C 6- C 7), C 7- C 8, C 6 8 3.12 ( C 4- C 5), C 5- C 13, ( C 13- O 14), O 14 9 3.05 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 13, ( C 6- C 7), C 7- C 8, ( C 13- O 14), O 14 10 (2) 2.16 ( C 3- C 8), ( C 4- C 5), C 4-Br 16, C 5- C 6, ( C 6- C 7), C 7- C 8, C 3, (Br 16) 11 (2) 1.97 ( C 4- C 5), C 4-Br 16, C 5, (Br 16) 12 1.57 C 13- O 14, ( C 13- H 15), ( O 14), H 15 13 1.53 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 13- O 14, ( C 13- H 15), ( O 14), H 15 14 1.37 ( C 5- C 13), C 13- O 14, C 5, ( O 14) 15 1.33 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 5- C 13), ( C 6- C 7), C 7- C 8, C 13- O 14, C 5, ( O 14) 16 (3) 1.23 O 2- C 3, ( C 3- C 8), ( O 2), C 8 17 (3) 1.16 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 18 1.00 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7 19 0.84 ( C 3- C 8), ( C 6- C 7), C 7- C 8, C 3 20 0.53 C 4- C 5, ( C 4-Br 16), ( C 5- C 6), Br 16 21 0.52 C 3- C 4, ( C 3- C 8), ( C 4-Br 16), Br 16 22 (2) 0.52 C 1- O 2, ( C 1- H 19), ( O 2), H 19 23 0.52 C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), ( C 4-Br 16), C 5- C 6, ( C 6- C 7), C 7- C 8, Br 16 24 0.51 C 3- C 4, ( C 3- C 8), ( C 4-Br 16), ( C 6- C 7), C 7- C 8, Br 16 25 (2) 0.51 C 1- O 2, ( C 1- H 19), 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 19 26 0.47 C 1- O 2, ( C 1- H 18), ( O 2), H 18 27 0.47 ( C 3- C 4), C 4-Br 16, C 3, (Br 16) 28 0.46 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- O 9, C 3, ( O 9) 29 0.46 C 1- O 2, ( C 1- H 18), 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 18 30 0.45 ( C 4- C 5), C 5- C 13, ( C 13- O 14), C 4 31 0.43 ( C 1- O 2), O 2- C 3, ( C 3- C 8), C 8 32 0.42 ( C 1- O 2), O 2- C 3, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 4 33 0.39 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 13, ( C 6- C 7), C 7- C 8, ( C 13- O 14), C 6 34 0.32 ( C 1- O 2), O 2- C 3, ( C 3- C 8), C 1 35 0.32 ( C 1- O 2), O 2- C 3, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 1 36 0.28 ( C 5- C 6), C 5- C 13, ( C 13- H 15), C 6 37 0.28 C 1- O 2, ( C 1- H 17), ( O 2), H 17 38 0.28 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 39 0.27 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 12), C 7- C 8, C 4 40 0.27 ( C 4- C 5), C 5- C 6, ( C 6- H 12), C 4 41 0.27 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 13, ( C 6- C 7), C 7- C 8, ( C 13- H 15), C 6 42 0.27 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 8 43 0.26 ( C 7- C 8), C 8- O 9, ( O 9- H 10), C 7 44 0.26 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 8- O 9, ( O 9- H 10), C 7 45 0.24 ( C 4- C 5), C 5- C 6, ( C 6- H 12), H 12 46 0.24 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 12), C 7- C 8, H 12 47 0.23 C 6- C 7, ( C 6- H 12), ( C 7- C 8), C 8 48 0.23 O 2- H 10, ( O 9- H 10), ( O 2), O 9 49 0.23 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 4-Br 16, C 5- C 6, ( C 6- C 7), C 7- C 8, C 5, (Br 16) 50 0.23 C 7- C 8, ( C 7- H 11), ( C 8- O 9), O 9 51 0.23 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 8, ( C 7- H 11), ( C 8- O 9), O 9 52 0.22 C 6- C 7, ( C 6- H 12), ( C 7- C 8), H 12 53 0.22 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- H 12), C 8 54 0.22 O 2- H 10, 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 9- H 10), ( O 2), O 9 55 0.21 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- H 12), H 12 56 0.21 O 2- O 9, ( O 9- H 10), ( O 2), H 10 57 0.21 O 2- C 3, ( C 3- C 4), ( O 2), C 4 58 0.20 O 2- O 9, 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 9- H 10), ( O 2), H 10 59 0.20 ( O 2- C 3), C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4-Br 16), C 5- C 6, ( C 6- C 7), C 7- C 8, O 2 60 0.20 ( O 2- C 3), C 3- C 4, ( C 4-Br 16), O 2 61 0.17 ( C 6- C 7), C 7- C 8, ( C 8- O 9), O 9 62 0.17 C 5- C 6, ( C 5- C 13), ( C 6- C 7), C 7 63 0.17 ( C 6- C 7), ( C 7- H 11), C 7, H 11 64 0.17 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 8, ( C 8- O 9), O 9 65 0.17 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- C 13), ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 7 66 0.16 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- H 11), C 7, H 11 67 0.16 ( C 3- C 8), C 7- C 8, ( C 7- H 11), C 3 68 0.15 C 1- O 2, ( C 1- H 17), ( O 2- C 3), C 3 69 0.15 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 7- C 8, ( C 7- H 11), C 3 70 0.15 C 3- C 4, ( C 3- C 8), ( C 4-Br 16), C 8 71 0.15 C 1- O 2, ( C 1- H 17), ( 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, C 3 72 0.14 ( C 3- C 4), C 3- C 8, ( C 8- O 9), O 9 73 0.14 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- O 9), O 9 74 0.13 C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), ( C 4-Br 16), C 5- C 6, ( C 6- C 7), C 7- C 8, C 8 75 0.13 ( O 2- C 3), ( C 3- C 4), O 2, C 3 76 0.13 ( 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 3 77 0.13 ( C 3- C 8), C 7- C 8, ( C 7- H 11), H 11 78 0.12 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 7- C 8, ( C 7- H 11), H 11 79 0.12 ( O 2- C 3), C 3- C 4, ( C 4- C 5), O 2 80 0.12 ( C 5- C 6), C 6- C 7, ( C 7- H 11), H 11 81 0.12 ( O 2- C 3), C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, O 2 82 0.11 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 7- C 8, ( C 7- H 11), H 11 83 0.11 ( O 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), O 2 84 0.11 ( O 2- C 3), C 3- C 8, ( C 7- C 8), O 2 85-140 3.72 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0065 1.0132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.6098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.4034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. O t 1.0132 1.9489 1.0256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0041 c 0.6098 --- 0.6503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.4034 --- 0.3753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0041 3. C t 0.0000 1.0256 0.0994 1.4317 0.0000 0.0000 0.0000 1.3982 0.0000 c 0.0000 0.6503 --- 1.3711 0.0000 0.0000 0.0000 1.3353 0.0000 i 0.0000 0.3753 --- 0.0606 0.0000 0.0000 0.0000 0.0629 0.0000 4. C t 0.0000 0.0000 1.4317 0.0714 1.4168 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.3711 --- 1.3679 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0606 --- 0.0489 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4168 0.1215 1.4107 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.3679 --- 1.3012 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0489 --- 0.1095 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4107 0.0506 1.4946 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.3012 --- 1.4076 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1095 --- 0.0870 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4946 0.0656 1.4084 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4076 --- 1.3090 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0870 --- 0.0994 0.0000 8. C t 0.0000 0.0000 1.3982 0.0000 0.0000 0.0000 1.4084 0.0319 1.0787 c 0.0000 0.0000 1.3353 0.0000 0.0000 0.0000 1.3090 --- 0.6648 i 0.0000 0.0000 0.0629 0.0000 0.0000 0.0000 0.0994 --- 0.4139 9. O t 0.0000 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 1.0787 1.9306 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6648 --- i 0.0000 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.4139 --- 10. H t 0.0000 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9849 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4887 i 0.0000 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4962 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9828 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7579 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2249 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9809 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7463 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2346 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0000 1.0359 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.8963 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1397 0.0000 0.0000 0.0000 0.0000 14. 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 15. 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 16. Br t 0.0000 0.0000 0.0000 1.0191 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.9688 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0503 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1933 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 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9915 0.9907 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8000 0.8117 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1916 0.1790 2. O t 0.0045 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 0.0045 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 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 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0191 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9688 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0503 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.0359 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.8963 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1397 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.9809 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.9828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2249 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 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 9. O t 0.9849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.4887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.4962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0055 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 11. H t 0.0000 0.0082 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 12. H t 0.0000 0.0000 0.0091 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 13. C t 0.0000 0.0000 0.0000 0.0057 1.9875 0.9623 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 1.3069 0.8050 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.6806 0.1573 0.0000 0.0000 0.0000 14. O t 0.0000 0.0000 0.0000 1.9875 2.0037 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.3069 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.6806 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.9623 0.0000 0.0321 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.8050 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1573 0.0000 --- 0.0000 0.0000 0.0000 16. Br t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.9726 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 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0055 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 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0093 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 --- 19. 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 Atom 19 ---- ------ 1. C t 0.9897 c 0.7963 i 0.1933 2. O t 0.0000 c 0.0000 i 0.0000 3. C t 0.0000 c 0.0000 i 0.0000 4. C t 0.0000 c 0.0000 i 0.0000 5. C t 0.0000 c 0.0000 i 0.0000 6. C t 0.0000 c 0.0000 i 0.0000 7. C t 0.0000 c 0.0000 i 0.0000 8. C t 0.0000 c 0.0000 i 0.0000 9. O t 0.0000 c 0.0000 i 0.0000 10. H t 0.0000 c 0.0000 i 0.0000 11. H t 0.0000 c 0.0000 i 0.0000 12. H t 0.0000 c 0.0000 i 0.0000 13. C t 0.0000 c 0.0000 i 0.0000 14. O t 0.0000 c 0.0000 i 0.0000 15. H t 0.0000 c 0.0000 i 0.0000 16. Br t 0.0000 c 0.0000 i 0.0000 17. H t 0.0000 c 0.0000 i 0.0000 18. H t 0.0000 c 0.0000 i 0.0000 19. H t 0.0103 c --- i --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9851 3.0178 0.9672 2. O 2.0474 1.2602 0.7872 3. C 3.8554 3.3567 0.4987 4. C 3.8676 3.7078 0.1598 5. C 3.8634 3.5654 0.2980 6. C 3.8862 3.4550 0.4312 7. C 3.8857 3.4744 0.4113 8. C 3.8852 3.3091 0.5761 9. O 2.0677 1.1535 0.9142 10. H 0.9894 0.4887 0.5007 11. H 0.9828 0.7579 0.2249 12. H 0.9809 0.7463 0.2346 13. C 3.9858 3.0082 0.9775 14. O 1.9875 1.3069 0.6806 15. H 0.9623 0.8050 0.1573 16. Br 1.0191 0.9688 0.0503 17. H 0.9915 0.8000 0.1916 18. H 0.9907 0.8117 0.1790 19. H 0.9897 0.7963 0.1933 $NRTSTR STR ! Wgt = 20.31% LONE 2 2 9 2 14 2 16 3 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 3 4 D 3 8 D 4 5 S 4 16 S 5 6 S 5 13 D 6 7 S 6 12 S 7 8 S 7 11 S 8 9 S 9 10 D 13 14 S 13 15 END END STR ! Wgt = 18.35% LONE 2 2 9 2 14 2 16 3 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 3 4 S 3 8 S 4 5 S 4 16 D 5 6 S 5 13 S 6 7 S 6 12 D 7 8 S 7 11 S 8 9 S 9 10 D 13 14 S 13 15 END END $END Maximum scratch memory used by NBO was 6563081 words (50.07 MB) Maximum scratch memory used by G09NBO was 850453 words (6.49 MB) Read Unf file /scratch/webmo-13362/153784/Gau-20772.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title 2-​bromo-​4-​hydroxy-​3-​methoxy-benzaldehyde NAtoms= 19 NBasis= 392 NBsUse= 391 ICharg= 0 Multip= 1 NE= 114 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= 19 LenBuf= 4000 N= 19 0 0 0 0 Recovered energy= -3109.01871881 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C8H7Br1O3\ZDANOVSKAIA\17- Sep-2017\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom =Connectivity\\2-​bromo-​4-​hydroxy-​3-​methoxy-benzaldehyde \\0,1\C\O,1,1.442224662\C,2,1.375648788,1,115.2562609\C,3,1.389425136, 2,124.2846319,1,-82.72476426,0\C,4,1.401421428,3,120.8293042,2,-178.35 94366,0\C,5,1.401657734,4,118.2192338,3,1.08826933,0\C,6,1.379180227,5 ,121.935341,4,0.79226936,0\C,3,1.404345019,4,119.3330503,5,-2.7631934, 0\O,8,1.351103308,3,119.5884742,4,-177.119537,0\H,9,0.97056666,8,107.2 854129,3,6.8525964,0\H,7,1.082210668,6,121.7861069,5,178.689563,0\H,6, 1.082859684,7,120.9529362,8,179.9067538,0\C,5,1.479820118,6,118.150953 3,7,-179.0276628,0\O,13,1.212257235,5,123.5408889,6,-0.42599812,0\H,13 ,1.102340199,5,115.981134,6,179.7430092,0\Br,4,1.919617516,5,121.56721 32,6,-177.5670085,0\H,1,1.088076892,2,105.89677,3,-177.8124236,0\H,1,1 .093150383,2,110.6301331,3,-58.67200497,0\H,1,1.090034886,2,110.730400 5,3,63.36017395,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-3109.0187188 \RMSD=6.140e-09\Dipole=-1.2044391,0.6753436,-1.0473488\Quadrupole=-4.6 94286,1.7760978,2.9181882,2.1696022,0.1426807,0.7043523\PG=C01 [X(C8H7 Br1O3)]\\@ ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 39 minutes 57.8 seconds. File lengths (MBytes): RWF= 81 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Sun Sep 17 21:17:40 2017.