Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146425/Gau-2717995.inp" -scrdir="/scratch/webmo-1704971/146425/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2717996. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Aug-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------- C6H5Br bromobenzene ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 Br 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 H 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.39175 B2 1.39106 B3 1.39106 B4 1.39175 B5 1.38798 B6 1.91961 B7 1.08169 B8 1.08348 B9 1.08305 B10 1.08348 B11 1.08169 A1 120.45392 A2 119.71949 A3 120.45392 A4 118.97016 A5 119.28382 A6 120.38293 A7 119.30313 A8 120.14025 A9 119.30313 A10 120.64692 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.391754 3 6 0 1.199147 0.000000 2.096807 4 6 0 2.405942 0.000000 1.404925 5 6 0 2.421180 0.000000 0.013255 6 6 0 1.214306 0.000000 -0.672274 7 35 0 1.224815 0.000000 -2.591860 8 1 0 3.357768 0.000000 -0.527912 9 1 0 3.344922 0.000000 1.945527 10 1 0 1.193218 0.000000 3.179837 11 1 0 -0.944842 0.000000 1.922042 12 1 0 -0.930607 0.000000 -0.551389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391754 0.000000 3 C 2.415482 1.391062 0.000000 4 C 2.786103 2.405978 1.391062 0.000000 5 C 2.421216 2.786103 2.415482 1.391754 0.000000 6 C 1.387982 2.394734 2.769123 2.394734 1.387982 7 Br 2.866690 4.167655 4.688737 4.167655 2.866690 8 H 3.399014 3.867780 3.398352 2.154491 1.081693 9 H 3.869570 3.390452 2.151100 1.083482 2.141722 10 H 3.396341 2.149654 1.083046 2.149654 3.396341 11 H 2.141722 1.083482 2.151100 3.390452 3.869570 12 H 1.081693 2.154491 3.398352 3.867780 3.399014 6 7 8 9 10 6 C 0.000000 7 Br 1.919614 0.000000 8 H 2.148318 2.968058 0.000000 9 H 3.375263 5.008266 2.473472 0.000000 10 H 3.852169 5.771783 4.293330 2.480594 0.000000 11 H 3.375263 5.008266 4.951236 4.289828 2.480594 12 H 2.148318 2.968058 4.288440 4.951236 4.293330 11 12 11 H 0.000000 12 H 2.473472 0.000000 Stoichiometry C6H5Br Framework group C2V[C2(HCCBr),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.210608 -0.787431 2 6 0 0.000000 -1.202989 -2.179164 3 6 0 -0.000000 0.000000 -2.877642 4 6 0 0.000000 1.202989 -2.179164 5 6 0 0.000000 1.210608 -0.787431 6 6 0 -0.000000 0.000000 -0.108519 7 35 0 0.000000 0.000000 1.811095 8 1 0 0.000000 2.144220 -0.241145 9 1 0 0.000000 2.144914 -2.714617 10 1 0 -0.000000 0.000000 -3.960688 11 1 0 -0.000000 -2.144914 -2.714617 12 1 0 -0.000000 -2.144220 -0.241145 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7139367 0.9838334 0.8393184 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 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 0.4397000000D+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 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 115 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 43 symmetry adapted cartesian basis functions of B1 symmetry. There are 77 symmetry adapted cartesian basis functions of B2 symmetry. There are 103 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 43 symmetry adapted basis functions of B1 symmetry. There are 73 symmetry adapted basis functions of B2 symmetry. 245 basis functions, 392 primitive gaussians, 261 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.2428652383 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 245 RedAO= T EigKep= 3.54D-06 NBF= 103 26 43 73 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 103 26 43 73 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. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. 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) = -2805.85649299 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0014 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (A2) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.81982 -62.47406 -56.29389 -56.29000 -56.28991 Alpha occ. eigenvalues -- -10.23823 -10.19302 -10.19300 -10.19159 -10.19154 Alpha occ. eigenvalues -- -10.18823 -8.69258 -6.52361 -6.51115 -6.51089 Alpha occ. eigenvalues -- -2.63398 -2.63033 -2.63020 -2.62023 -2.62021 Alpha occ. eigenvalues -- -0.88585 -0.81231 -0.76914 -0.73605 -0.62858 Alpha occ. eigenvalues -- -0.60985 -0.53461 -0.47770 -0.47164 -0.44400 Alpha occ. eigenvalues -- -0.42874 -0.39864 -0.37015 -0.36262 -0.32207 Alpha occ. eigenvalues -- -0.29544 -0.27499 -0.25387 Alpha virt. eigenvalues -- -0.03183 -0.03098 -0.01984 0.00108 0.01817 Alpha virt. eigenvalues -- 0.01910 0.04444 0.04529 0.04563 0.05273 Alpha virt. eigenvalues -- 0.07216 0.07222 0.07905 0.08303 0.09969 Alpha virt. eigenvalues -- 0.11156 0.11773 0.12050 0.12993 0.13089 Alpha virt. eigenvalues -- 0.13874 0.15217 0.15467 0.16211 0.17443 Alpha virt. eigenvalues -- 0.18268 0.18785 0.19142 0.19283 0.20166 Alpha virt. eigenvalues -- 0.21163 0.22318 0.22953 0.23832 0.23953 Alpha virt. eigenvalues -- 0.24973 0.26957 0.28753 0.29809 0.30881 Alpha virt. eigenvalues -- 0.31241 0.33100 0.34902 0.38070 0.38716 Alpha virt. eigenvalues -- 0.39742 0.41117 0.44364 0.47294 0.49486 Alpha virt. eigenvalues -- 0.50051 0.50228 0.50697 0.50739 0.52423 Alpha virt. eigenvalues -- 0.52947 0.54683 0.56840 0.56907 0.57093 Alpha virt. eigenvalues -- 0.59668 0.61757 0.62577 0.63236 0.63506 Alpha virt. eigenvalues -- 0.63869 0.64247 0.68611 0.68700 0.69744 Alpha virt. eigenvalues -- 0.75045 0.75465 0.75911 0.76358 0.79415 Alpha virt. eigenvalues -- 0.79541 0.79550 0.81236 0.81855 0.82348 Alpha virt. eigenvalues -- 0.83152 0.87353 0.89678 0.90016 0.95054 Alpha virt. eigenvalues -- 1.00295 1.04103 1.10761 1.11206 1.11877 Alpha virt. eigenvalues -- 1.19199 1.21342 1.22048 1.22435 1.27130 Alpha virt. eigenvalues -- 1.28575 1.28919 1.31461 1.31813 1.32628 Alpha virt. eigenvalues -- 1.33024 1.45868 1.48782 1.49029 1.50356 Alpha virt. eigenvalues -- 1.53926 1.54521 1.55104 1.57481 1.59232 Alpha virt. eigenvalues -- 1.65489 1.76601 1.79920 1.82258 1.84165 Alpha virt. eigenvalues -- 1.90032 1.90576 1.94010 1.98379 2.01430 Alpha virt. eigenvalues -- 2.07898 2.10182 2.16174 2.19753 2.20771 Alpha virt. eigenvalues -- 2.29740 2.32708 2.34040 2.45854 2.54243 Alpha virt. eigenvalues -- 2.61667 2.64396 2.66020 2.69717 2.72835 Alpha virt. eigenvalues -- 2.74599 2.75475 2.79453 2.81337 2.82528 Alpha virt. eigenvalues -- 2.82933 2.83628 2.94150 2.98387 3.03599 Alpha virt. eigenvalues -- 3.06263 3.09294 3.11144 3.11994 3.20401 Alpha virt. eigenvalues -- 3.21214 3.21491 3.27145 3.27754 3.28353 Alpha virt. eigenvalues -- 3.32354 3.33824 3.37078 3.38413 3.42568 Alpha virt. eigenvalues -- 3.43660 3.48488 3.54660 3.55575 3.56248 Alpha virt. eigenvalues -- 3.58419 3.58627 3.58668 3.63203 3.72832 Alpha virt. eigenvalues -- 3.73202 3.74608 3.78785 3.80990 3.85477 Alpha virt. eigenvalues -- 3.86900 3.90047 3.92004 3.93628 3.97408 Alpha virt. eigenvalues -- 4.03252 4.43373 4.50428 4.61491 4.75852 Alpha virt. eigenvalues -- 4.81291 5.26037 6.19188 6.23673 6.24141 Alpha virt. eigenvalues -- 6.39976 6.40003 6.97765 7.56176 7.67764 Alpha virt. eigenvalues -- 7.85708 23.58302 23.97811 23.98377 24.02792 Alpha virt. eigenvalues -- 24.04804 24.10989 48.10423 289.76985 289.88808 Alpha virt. eigenvalues -- 290.087981020.94064 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B1)--O (B2)--O Eigenvalues -- -482.81982 -62.47406 -56.29389 -56.29000 -56.28991 1 1 C 1S -0.00000 -0.00000 0.00001 0.00000 -0.00000 2 2S 0.00000 0.00001 -0.00002 0.00000 0.00001 3 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 4 2PY -0.00000 -0.00000 0.00000 0.00000 -0.00001 5 2PZ 0.00000 0.00002 -0.00002 0.00000 -0.00002 6 3S -0.00001 -0.00021 0.00020 0.00000 -0.00018 7 3PX 0.00000 0.00000 0.00000 0.00004 0.00000 8 3PY -0.00000 -0.00006 0.00005 0.00000 0.00002 9 3PZ -0.00001 -0.00009 0.00008 0.00000 0.00005 10 4S -0.00002 -0.00021 -0.00273 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0.00010 -0.00007 0.00000 0.00000 154 6D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 155 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 156 6D+2 0.00000 0.00002 -0.00004 0.00000 0.00000 157 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 158 7D 0 -0.00006 -0.00080 0.00005 0.00000 0.00000 159 7D+1 0.00000 0.00000 0.00000 0.00012 0.00000 160 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 161 7D+2 -0.00003 -0.00036 0.00041 0.00000 0.00000 162 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 163 7 Br 1S 0.38999 -0.12879 -0.00011 0.00000 0.00000 164 2S 0.67428 -0.37674 -0.00033 0.00000 0.00000 165 3S 0.00883 0.62887 0.00054 0.00000 0.00000 166 4S -0.00233 0.49830 0.00047 0.00000 0.00000 167 5S 0.00117 0.04788 -0.00007 0.00000 0.00000 168 6S -0.00060 -0.01007 0.00015 0.00000 0.00000 169 7S 0.00026 0.00372 -0.00081 0.00000 0.00000 170 8S -0.00025 -0.00353 0.00353 0.00000 0.00000 171 9S -0.00014 -0.00198 -0.00112 0.00000 0.00000 172 9PX 0.00000 0.00000 0.00000 -0.00029 0.00000 173 9PY 0.00000 0.00000 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0.00000 -0.00000 -0.00001 -0.00006 0.00000 233 4PZ 0.00000 -0.00000 -0.00002 -0.00003 -0.00000 234 11 H 1S 0.00000 -0.00000 -0.00000 -0.00001 0.00000 235 2S 0.00000 -0.00000 -0.00000 -0.00005 0.00000 236 3S 0.00000 -0.00001 -0.00005 -0.00029 0.00000 237 4PX 0.00000 0.00000 0.00000 0.00000 -0.00000 238 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 239 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 240 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 241 2S 0.00000 0.00000 0.00000 0.00001 0.00000 242 3S 0.00000 0.00000 0.00001 0.00006 0.00000 243 4PX -0.00000 0.00000 0.00000 0.00000 -0.00000 244 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 245 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 226 227 228 229 230 226 4PY 0.00148 227 4PZ 0.00000 0.00060 228 10 H 1S -0.00000 0.00000 0.08334 229 2S -0.00003 0.00000 0.08724 0.18402 230 3S -0.00008 -0.00002 0.01395 0.04496 0.02462 231 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 232 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 233 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 234 11 H 1S 0.00000 -0.00000 -0.00000 -0.00003 -0.00027 235 2S 0.00000 -0.00000 -0.00003 -0.00062 -0.00133 236 3S 0.00000 -0.00000 -0.00027 -0.00125 -0.00144 237 4PX 0.00000 -0.00000 0.00000 0.00000 -0.00000 238 4PY 0.00000 -0.00000 -0.00000 -0.00003 -0.00008 239 4PZ 0.00000 -0.00000 0.00000 0.00000 -0.00002 240 12 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 241 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00004 242 3S 0.00000 -0.00000 -0.00000 -0.00006 -0.00028 243 4PX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 244 4PY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 245 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 231 232 233 234 235 231 4PX 0.00050 232 4PY 0.00000 0.00018 233 4PZ 0.00000 0.00000 0.00190 234 11 H 1S 0.00000 -0.00000 -0.00000 0.08331 235 2S 0.00000 -0.00001 -0.00002 0.08719 0.18376 236 3S -0.00000 -0.00006 -0.00003 0.01383 0.04441 237 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 238 4PY 0.00000 0.00000 -0.00000 0.00000 0.00000 239 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 240 12 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00003 241 2S 0.00000 0.00000 0.00000 -0.00003 -0.00063 242 3S 0.00000 0.00000 -0.00000 -0.00028 -0.00114 243 4PX -0.00000 0.00000 0.00000 -0.00000 -0.00000 244 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 245 4PZ 0.00000 0.00000 0.00000 -0.00000 -0.00003 236 237 238 239 240 236 3S 0.02418 237 4PX 0.00000 0.00049 238 4PY 0.00000 0.00000 0.00148 239 4PZ 0.00000 0.00000 -0.00000 0.00060 240 12 H 1S -0.00028 0.00000 -0.00000 -0.00000 0.08298 241 2S -0.00129 0.00000 -0.00000 -0.00003 0.08508 242 3S -0.00171 0.00000 -0.00000 -0.00011 0.01267 243 4PX 0.00000 0.00000 -0.00000 -0.00000 0.00000 244 4PY 0.00000 -0.00000 -0.00000 0.00000 0.00000 245 4PZ -0.00009 0.00000 -0.00000 0.00000 0.00000 241 242 243 244 245 241 2S 0.17838 242 3S 0.03596 0.02827 243 4PX 0.00000 0.00000 0.00052 244 4PY 0.00000 0.00000 0.00000 0.00148 245 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00070 Gross orbital populations: 1 1 1 C 1S 1.10324 2 2S 0.88523 3 2PX 0.17570 4 2PY 0.23647 5 2PZ 0.24236 6 3S 0.78019 7 3PX 0.42946 8 3PY 0.51783 9 3PZ 0.52959 10 4S 0.37639 11 4PX 0.34937 12 4PY 0.20163 13 4PZ 0.18084 14 5S 0.24297 15 5PX 0.03078 16 5PY 0.00128 17 5PZ 0.04907 18 6D 0 0.00451 19 6D+1 0.00161 20 6D-1 0.00572 21 6D+2 0.00241 22 6D-2 0.00107 23 7D 0 0.01769 24 7D+1 0.02018 25 7D-1 0.04598 26 7D+2 0.00431 27 7D-2 0.01344 28 2 C 1S 1.10326 29 2S 0.88524 30 2PX 0.17090 31 2PY 0.24006 32 2PZ 0.24116 33 3S 0.78004 34 3PX 0.41976 35 3PY 0.51782 36 3PZ 0.52404 37 4S 0.37310 38 4PX 0.34091 39 4PY 0.19332 40 4PZ 0.16820 41 5S -0.02391 42 5PX 0.01892 43 5PY -0.00005 44 5PZ -0.00961 45 6D 0 0.00486 46 6D+1 0.00167 47 6D-1 0.00541 48 6D+2 0.00246 49 6D-2 0.00102 50 7D 0 0.01421 51 7D+1 0.02065 52 7D-1 0.01870 53 7D+2 0.00572 54 7D-2 0.01030 55 3 C 1S 1.10325 56 2S 0.88523 57 2PX 0.17245 58 2PY 0.24427 59 2PZ 0.23706 60 3S 0.77855 61 3PX 0.42289 62 3PY 0.53196 63 3PZ 0.51082 64 4S 0.37112 65 4PX 0.34428 66 4PY 0.15582 67 4PZ 0.21069 68 5S 0.04085 69 5PX 0.02452 70 5PY -0.01600 71 5PZ 0.02464 72 6D 0 0.00407 73 6D+1 0.00074 74 6D-1 0.00569 75 6D+2 0.00302 76 6D-2 0.00183 77 7D 0 0.01681 78 7D+1 0.00515 79 7D-1 0.01252 80 7D+2 0.01046 81 7D-2 0.02537 82 4 C 1S 1.10326 83 2S 0.88524 84 2PX 0.17090 85 2PY 0.24006 86 2PZ 0.24116 87 3S 0.78004 88 3PX 0.41976 89 3PY 0.51782 90 3PZ 0.52404 91 4S 0.37310 92 4PX 0.34091 93 4PY 0.19332 94 4PZ 0.16820 95 5S -0.02391 96 5PX 0.01892 97 5PY -0.00005 98 5PZ -0.00961 99 6D 0 0.00486 100 6D+1 0.00167 101 6D-1 0.00541 102 6D+2 0.00246 103 6D-2 0.00102 104 7D 0 0.01421 105 7D+1 0.02065 106 7D-1 0.01870 107 7D+2 0.00572 108 7D-2 0.01030 109 5 C 1S 1.10324 110 2S 0.88523 111 2PX 0.17570 112 2PY 0.23647 113 2PZ 0.24236 114 3S 0.78019 115 3PX 0.42946 116 3PY 0.51783 117 3PZ 0.52959 118 4S 0.37639 119 4PX 0.34937 120 4PY 0.20163 121 4PZ 0.18084 122 5S 0.24297 123 5PX 0.03078 124 5PY 0.00128 125 5PZ 0.04907 126 6D 0 0.00451 127 6D+1 0.00161 128 6D-1 0.00572 129 6D+2 0.00241 130 6D-2 0.00107 131 7D 0 0.01769 132 7D+1 0.02018 133 7D-1 0.04598 134 7D+2 0.00431 135 7D-2 0.01344 136 6 C 1S 1.10350 137 2S 0.88499 138 2PX 0.18807 139 2PY 0.25861 140 2PZ 0.17634 141 3S 0.77388 142 3PX 0.45900 143 3PY 0.54888 144 3PZ 0.44299 145 4S 0.46611 146 4PX 0.31922 147 4PY 0.10561 148 4PZ 0.06084 149 5S -0.33929 150 5PX -0.03047 151 5PY -0.28105 152 5PZ 0.02095 153 6D 0 0.00297 154 6D+1 0.00142 155 6D-1 0.00638 156 6D+2 0.00306 157 6D-2 0.00208 158 7D 0 0.06707 159 7D+1 0.02395 160 7D-1 0.03593 161 7D+2 0.01647 162 7D-2 0.03050 163 7 Br 1S 0.74784 164 2S 1.21095 165 3S 1.18971 166 4S 0.79291 167 5S 1.01339 168 6S 1.01021 169 7S 1.31640 170 8S 0.66580 171 9S 0.01354 172 9PX 0.02492 173 9PY 0.02777 174 9PZ 0.00746 175 10PX 0.15849 176 10PY 0.15852 177 10PZ 0.15797 178 11PX 1.83190 179 11PY 1.83187 180 11PZ 1.83212 181 12PX 1.61212 182 12PY 1.61304 183 12PZ 1.59196 184 13PX 0.35553 185 13PY 0.35387 186 13PZ 0.37273 187 14PX 0.33005 188 14PY 0.33752 189 14PZ 0.24787 190 15PX 1.05399 191 15PY 1.05958 192 15PZ 0.68542 193 16PX 0.57838 194 16PY 0.61009 195 16PZ 0.22396 196 17D 0 1.54948 197 17D+1 1.55006 198 17D-1 1.54941 199 17D+2 1.55127 200 17D-2 1.55142 201 18D 0 0.40265 202 18D+1 0.39930 203 18D-1 0.40136 204 18D+2 0.39822 205 18D-2 0.39751 206 19D 0 0.04759 207 19D+1 0.04757 208 19D-1 0.04448 209 19D+2 0.04564 210 19D-2 0.04648 211 20D 0 0.01800 212 20D+1 0.02352 213 20D-1 0.01246 214 20D+2 0.00567 215 20D-2 0.00497 216 8 H 1S 0.27942 217 2S 0.51462 218 3S 0.06460 219 4PX 0.00638 220 4PY 0.01449 221 4PZ 0.00724 222 9 H 1S 0.28040 223 2S 0.52459 224 3S 0.07694 225 4PX 0.00618 226 4PY 0.01443 227 4PZ 0.00694 228 10 H 1S 0.28057 229 2S 0.52531 230 3S 0.07813 231 4PX 0.00624 232 4PY 0.00338 233 4PZ 0.01796 234 11 H 1S 0.28040 235 2S 0.52459 236 3S 0.07694 237 4PX 0.00618 238 4PY 0.01443 239 4PZ 0.00694 240 12 H 1S 0.27942 241 2S 0.51462 242 3S 0.06460 243 4PX 0.00638 244 4PY 0.01449 245 4PZ 0.00724 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.866086 0.248734 0.077243 -0.306217 -0.153280 0.226959 2 C 0.248734 5.176857 0.410189 0.090729 -0.306217 0.041907 3 C 0.077243 0.410189 5.080079 0.410189 0.077243 -0.274847 4 C -0.306217 0.090729 0.410189 5.176857 0.248734 0.041907 5 C -0.153280 -0.306217 0.077243 0.248734 5.866086 0.226959 6 C 0.226959 0.041907 -0.274847 0.041907 0.226959 5.313222 7 Br 0.075738 0.041606 0.007145 0.041606 0.075738 -0.096499 8 H -0.001354 -0.007875 0.029998 -0.052172 0.458493 -0.089078 9 H -0.004766 0.024285 -0.073231 0.427983 -0.064146 0.026532 10 H 0.025816 -0.067896 0.427288 -0.067896 0.025816 -0.006492 11 H -0.064146 0.427983 -0.073231 0.024285 -0.004766 0.026532 12 H 0.458493 -0.052172 0.029998 -0.007875 -0.001354 -0.089078 7 8 9 10 11 12 1 C 0.075738 -0.001354 -0.004766 0.025816 -0.064146 0.458493 2 C 0.041606 -0.007875 0.024285 -0.067896 0.427983 -0.052172 3 C 0.007145 0.029998 -0.073231 0.427288 -0.073231 0.029998 4 C 0.041606 -0.052172 0.427983 -0.067896 0.024285 -0.007875 5 C 0.075738 0.458493 -0.064146 0.025816 -0.004766 -0.001354 6 C -0.096499 -0.089078 0.026532 -0.006492 0.026532 -0.089078 7 Br 34.930654 -0.005008 -0.000420 -0.000153 -0.000420 -0.005008 8 H -0.005008 0.559749 -0.005658 -0.000387 0.000073 -0.000031 9 H -0.000420 -0.005658 0.584708 -0.005478 -0.000400 0.000073 10 H -0.000153 -0.000387 -0.005478 0.586844 -0.005478 -0.000387 11 H -0.000420 0.000073 -0.000400 -0.005478 0.584708 -0.005658 12 H -0.005008 -0.000031 0.000073 -0.000387 -0.005658 0.559749 Mulliken charges: 1 1 C -0.449306 2 C -0.028133 3 C -0.128064 4 C -0.028133 5 C -0.449306 6 C 0.651977 7 Br -0.064980 8 H 0.113250 9 H 0.090520 10 H 0.088404 11 H 0.090520 12 H 0.113250 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.336056 2 C 0.062387 3 C -0.039659 4 C 0.062387 5 C -0.336056 6 C 0.651977 7 Br -0.064980 Electronic spatial extent (au): = 1232.9918 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -1.8705 Tot= 1.8705 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.5790 YY= -48.5744 ZZ= -49.4608 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7076 YY= 3.2970 ZZ= 2.4106 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 43.5073 XYY= -0.0000 XXY= -0.0000 XXZ= 25.2578 XZZ= -0.0000 YZZ= 0.0000 YYZ= 11.8436 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -70.5304 YYYY= -288.8560 ZZZZ= -1037.8315 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.2672 XXZZ= -221.4887 YYZZ= -228.2815 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 4.302428652383D+02 E-N=-7.551036214738D+03 KE= 2.802032742740D+03 Symmetry A1 KE= 2.007505097199D+03 Symmetry A2 KE= 4.528688332142D+01 Symmetry B1 KE= 3.375061105098D+02 Symmetry B2 KE= 4.117346517093D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -482.819819 595.073796 2 (A1)--O -62.474059 116.676587 3 (A1)--O -56.293888 116.511889 4 (B1)--O -56.290001 116.520535 5 (B2)--O -56.289906 116.519613 6 (A1)--O -10.238232 15.956537 7 (B2)--O -10.193023 15.950436 8 (A1)--O -10.192998 15.952469 9 (A1)--O -10.191586 15.952844 10 (B2)--O -10.191537 15.953851 11 (A1)--O -10.188234 15.953408 12 (A1)--O -8.692578 28.028546 13 (A1)--O -6.523610 25.955237 14 (B1)--O -6.511148 25.987352 15 (B2)--O -6.510893 25.988012 16 (A1)--O -2.633981 21.468700 17 (B1)--O -2.630325 21.494388 18 (B2)--O -2.630198 21.488599 19 (A1)--O -2.620232 21.518838 20 (A2)--O -2.620212 21.520759 21 (A1)--O -0.885854 1.632999 22 (A1)--O -0.812309 2.636862 23 (B2)--O -0.769138 1.620416 24 (A1)--O -0.736055 2.517229 25 (B2)--O -0.628575 1.493095 26 (A1)--O -0.609851 1.677276 27 (A1)--O -0.534609 1.164281 28 (B2)--O -0.477703 1.502934 29 (A1)--O -0.471641 1.423394 30 (B2)--O -0.444000 1.235562 31 (A1)--O -0.428739 1.755695 32 (B1)--O -0.398645 1.039535 33 (B2)--O -0.370145 1.428120 34 (A1)--O -0.362617 1.895961 35 (B1)--O -0.322075 1.893116 36 (B2)--O -0.295442 2.686689 37 (A2)--O -0.274986 1.122683 38 (B1)--O -0.253867 1.818129 39 (A2)--V -0.031835 1.245454 40 (B1)--V -0.030975 1.324541 41 (A1)--V -0.019840 1.690245 42 (A1)--V 0.001078 0.510552 43 (B2)--V 0.018168 0.270552 44 (A1)--V 0.019098 0.359300 45 (A1)--V 0.044441 0.443232 46 (B2)--V 0.045290 0.310177 47 (B1)--V 0.045634 0.321516 48 (A1)--V 0.052732 0.320155 49 (B1)--V 0.072157 0.303388 50 (B2)--V 0.072219 0.262926 51 (A1)--V 0.079053 0.559557 52 (A2)--V 0.083034 0.267675 53 (A1)--V 0.099694 0.436314 54 (B1)--V 0.111559 0.348681 55 (B1)--V 0.117732 1.100944 56 (B2)--V 0.120495 0.321584 57 (A2)--V 0.129935 0.440468 58 (A1)--V 0.130891 0.500146 59 (B2)--V 0.138743 0.352969 60 (A1)--V 0.152172 0.681658 61 (B1)--V 0.154668 0.506247 62 (B2)--V 0.162110 0.528706 63 (A1)--V 0.174430 0.411092 64 (A1)--V 0.182681 0.563558 65 (B1)--V 0.187853 0.743599 66 (A1)--V 0.191418 0.756687 67 (B2)--V 0.192832 0.798521 68 (A1)--V 0.201658 0.689818 69 (B2)--V 0.211628 0.390344 70 (A1)--V 0.223184 0.864731 71 (B2)--V 0.229534 0.847105 72 (A1)--V 0.238317 0.627301 73 (B2)--V 0.239525 0.619259 74 (B2)--V 0.249726 0.731370 75 (A1)--V 0.269570 0.569787 76 (B2)--V 0.287532 1.174006 77 (A1)--V 0.298086 1.373885 78 (B2)--V 0.308806 1.370897 79 (A1)--V 0.312408 1.377869 80 (A2)--V 0.330999 1.548146 81 (B1)--V 0.349017 1.581547 82 (A1)--V 0.380695 1.837924 83 (A1)--V 0.387163 1.441744 84 (B2)--V 0.397422 1.496536 85 (B1)--V 0.411167 1.780023 86 (A1)--V 0.443642 1.551982 87 (B2)--V 0.472937 1.402977 88 (A1)--V 0.494862 1.929150 89 (B1)--V 0.500506 1.296415 90 (B2)--V 0.502278 1.704430 91 (B2)--V 0.506974 1.459681 92 (A1)--V 0.507392 1.509951 93 (A2)--V 0.524228 1.253083 94 (B1)--V 0.529468 1.468637 95 (A1)--V 0.546831 1.516003 96 (B1)--V 0.568400 1.447889 97 (A1)--V 0.569071 1.976753 98 (B2)--V 0.570930 2.157357 99 (A2)--V 0.596682 1.486450 100 (A1)--V 0.617571 1.849895 101 (B2)--V 0.625769 1.844308 102 (A1)--V 0.632364 1.740542 103 (B1)--V 0.635062 1.570333 104 (A2)--V 0.638685 1.299260 105 (B2)--V 0.642470 1.767907 106 (B1)--V 0.686107 1.521104 107 (A1)--V 0.687001 1.998065 108 (A1)--V 0.697436 2.170688 109 (A2)--V 0.750451 1.407244 110 (B2)--V 0.754649 1.939066 111 (A1)--V 0.759108 2.276548 112 (B2)--V 0.763580 2.161620 113 (B1)--V 0.794146 1.524862 114 (A1)--V 0.795412 1.910163 115 (B2)--V 0.795502 2.013826 116 (A1)--V 0.812355 1.881553 117 (B2)--V 0.818547 1.765139 118 (A1)--V 0.823481 1.720054 119 (A2)--V 0.831524 1.588208 120 (A1)--V 0.873534 2.426006 121 (B2)--V 0.896784 1.610414 122 (B1)--V 0.900163 1.634725 123 (A1)--V 0.950535 2.426597 124 (B2)--V 1.002949 1.814799 125 (A1)--V 1.041031 2.162354 126 (B2)--V 1.107606 1.738589 127 (A2)--V 1.112061 1.678369 128 (B1)--V 1.118769 1.713266 129 (A1)--V 1.191995 2.636983 130 (A1)--V 1.213417 2.333714 131 (A2)--V 1.220480 1.897804 132 (B1)--V 1.224353 1.907382 133 (B1)--V 1.271304 1.985812 134 (B2)--V 1.285750 2.755763 135 (A1)--V 1.289190 2.654370 136 (A1)--V 1.314609 2.361840 137 (B2)--V 1.318134 2.230316 138 (B2)--V 1.326276 2.473923 139 (A1)--V 1.330241 2.575766 140 (A1)--V 1.458676 3.052012 141 (A1)--V 1.487824 2.714138 142 (B2)--V 1.490285 2.702003 143 (B2)--V 1.503556 3.005837 144 (B2)--V 1.539259 2.798769 145 (A1)--V 1.545215 3.268371 146 (A1)--V 1.551042 2.445290 147 (A2)--V 1.574812 2.100965 148 (B2)--V 1.592315 2.672430 149 (B1)--V 1.654892 2.380169 150 (A2)--V 1.766005 2.673566 151 (A1)--V 1.799199 4.169150 152 (A2)--V 1.822582 6.418658 153 (B1)--V 1.841645 4.372816 154 (B1)--V 1.900319 4.931959 155 (A1)--V 1.905762 5.547729 156 (B2)--V 1.940097 4.587177 157 (A2)--V 1.983794 2.715780 158 (B1)--V 2.014298 6.597174 159 (B2)--V 2.078982 5.494011 160 (A1)--V 2.101819 5.093434 161 (B1)--V 2.161745 3.223117 162 (A1)--V 2.197530 4.988725 163 (B2)--V 2.207710 5.783313 164 (A1)--V 2.297398 4.930915 165 (B2)--V 2.327076 4.596846 166 (A1)--V 2.340395 5.055809 167 (B2)--V 2.458542 4.098768 168 (A1)--V 2.542432 4.521143 169 (B1)--V 2.616674 6.260797 170 (A1)--V 2.643960 3.995025 171 (B2)--V 2.660196 3.602368 172 (A1)--V 2.697167 4.538292 173 (B2)--V 2.728354 4.127776 174 (B2)--V 2.745986 4.069706 175 (A1)--V 2.754753 4.103851 176 (B1)--V 2.794526 6.285600 177 (A1)--V 2.813374 4.683966 178 (A2)--V 2.825280 6.271472 179 (B1)--V 2.829328 6.281752 180 (A2)--V 2.836280 6.295067 181 (B2)--V 2.941503 5.110900 182 (B2)--V 2.983870 5.451632 183 (A2)--V 3.035992 4.631660 184 (A1)--V 3.062634 5.271326 185 (B1)--V 3.092941 5.888678 186 (A1)--V 3.111438 5.292255 187 (B1)--V 3.119944 5.401928 188 (B2)--V 3.204012 5.999313 189 (A1)--V 3.212145 4.917189 190 (B2)--V 3.214914 5.355965 191 (A2)--V 3.271454 4.922357 192 (B1)--V 3.277535 4.929084 193 (A2)--V 3.283535 4.916710 194 (A1)--V 3.323541 5.789423 195 (B2)--V 3.338238 6.092356 196 (B1)--V 3.370778 5.085294 197 (A1)--V 3.384130 6.035933 198 (B2)--V 3.425678 5.805497 199 (A1)--V 3.436604 5.725011 200 (A1)--V 3.484883 6.618036 201 (B2)--V 3.546602 6.819177 202 (A2)--V 3.555751 5.307362 203 (B1)--V 3.562481 5.320880 204 (A1)--V 3.584188 6.566015 205 (A2)--V 3.586272 5.358422 206 (B1)--V 3.586676 5.355061 207 (B1)--V 3.632032 5.341197 208 (B2)--V 3.728316 6.253454 209 (A2)--V 3.732017 5.523297 210 (A1)--V 3.746082 6.225427 211 (B2)--V 3.787851 6.053567 212 (A1)--V 3.809898 6.117704 213 (B2)--V 3.854774 6.475105 214 (A1)--V 3.869004 6.218732 215 (A1)--V 3.900470 6.269322 216 (B2)--V 3.920040 6.139652 217 (A1)--V 3.936284 6.120869 218 (B2)--V 3.974078 5.752919 219 (A1)--V 4.032520 6.167093 220 (A1)--V 4.433729 6.656743 221 (B2)--V 4.504279 6.781561 222 (A1)--V 4.614912 7.048242 223 (A1)--V 4.758524 7.580267 224 (B2)--V 4.812914 7.650453 225 (B2)--V 5.260371 8.302258 226 (A2)--V 6.191878 20.516065 227 (A1)--V 6.236734 20.530261 228 (B1)--V 6.241412 20.529658 229 (A1)--V 6.399757 22.321339 230 (B2)--V 6.400033 20.425521 231 (A1)--V 6.977653 28.778794 232 (B1)--V 7.561759 30.997054 233 (B2)--V 7.677636 31.083112 234 (A1)--V 7.857081 31.227872 235 (A1)--V 23.583017 60.249977 236 (B2)--V 23.978112 60.346158 237 (A1)--V 23.983767 60.356123 238 (B2)--V 24.027917 60.413850 239 (A1)--V 24.048044 60.421213 240 (A1)--V 24.109890 60.377011 241 (A1)--V 48.104234 178.537516 242 (B1)--V 289.769847 757.823073 243 (B2)--V 289.888077 757.919224 244 (A1)--V 290.087983 758.087414 245 (A1)--V 1020.940637 2598.745428 Total kinetic energy from orbitals= 2.802032742740D+03 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C6H5Br bromobenzene Storage needed: 181379 in NPA, 241032 in NBO ( 104856784 available) GSVD: LWork= 25711 too small for GESVD, short by 41756 words or 41756 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99893 -10.04025 2 C 1 S Val( 2S) 0.94550 -0.17388 3 C 1 S Ryd( 4S) 0.00167 1.04139 4 C 1 S Ryd( 3S) 0.00021 0.77733 5 C 1 S Ryd( 5S) 0.00001 21.85026 6 C 1 px Val( 2p) 0.99696 -0.12378 7 C 1 px Ryd( 4p) 0.00122 0.49059 8 C 1 px Ryd( 3p) 0.00040 0.29785 9 C 1 px Ryd( 5p) 0.00001 2.77564 10 C 1 py Val( 2p) 1.16389 -0.08891 11 C 1 py Ryd( 4p) 0.00560 0.95272 12 C 1 py Ryd( 3p) 0.00025 0.42147 13 C 1 py Ryd( 5p) 0.00007 3.37959 14 C 1 pz Val( 2p) 1.10152 -0.07641 15 C 1 pz Ryd( 4p) 0.00658 0.88668 16 C 1 pz Ryd( 3p) 0.00031 0.47811 17 C 1 pz Ryd( 5p) 0.00020 3.41728 18 C 1 dxy Ryd( 3d) 0.00040 1.49182 19 C 1 dxy Ryd( 4d) 0.00007 2.81349 20 C 1 dxz Ryd( 3d) 0.00026 1.53962 21 C 1 dxz Ryd( 4d) 0.00011 2.84334 22 C 1 dyz Ryd( 3d) 0.00090 2.14444 23 C 1 dyz Ryd( 4d) 0.00074 3.41274 24 C 1 dx2y2 Ryd( 3d) 0.00139 1.83405 25 C 1 dx2y2 Ryd( 4d) 0.00014 3.17164 26 C 1 dz2 Ryd( 3d) 0.00139 2.23918 27 C 1 dz2 Ryd( 4d) 0.00010 3.37727 28 C 2 S Cor( 1S) 1.99914 -10.04500 29 C 2 S Val( 2S) 0.94975 -0.18020 30 C 2 S Ryd( 4S) 0.00132 1.03084 31 C 2 S Ryd( 3S) 0.00011 0.74360 32 C 2 S Ryd( 5S) 0.00001 21.55010 33 C 2 px Val( 2p) 0.98959 -0.12260 34 C 2 px Ryd( 4p) 0.00092 0.51615 35 C 2 px Ryd( 3p) 0.00034 0.31325 36 C 2 px Ryd( 5p) 0.00002 2.71950 37 C 2 py Val( 2p) 1.14827 -0.06887 38 C 2 py Ryd( 4p) 0.00643 1.01351 39 C 2 py Ryd( 3p) 0.00030 0.36608 40 C 2 py Ryd( 5p) 0.00011 3.40558 41 C 2 pz Val( 2p) 1.07976 -0.06279 42 C 2 pz Ryd( 4p) 0.00499 0.88340 43 C 2 pz Ryd( 3p) 0.00041 0.43139 44 C 2 pz Ryd( 5p) 0.00019 3.38743 45 C 2 dxy Ryd( 3d) 0.00030 1.32208 46 C 2 dxy Ryd( 4d) 0.00007 2.98056 47 C 2 dxz Ryd( 3d) 0.00025 1.38705 48 C 2 dxz Ryd( 4d) 0.00012 3.03707 49 C 2 dyz Ryd( 3d) 0.00080 2.20262 50 C 2 dyz Ryd( 4d) 0.00076 3.57358 51 C 2 dx2y2 Ryd( 3d) 0.00119 1.70741 52 C 2 dx2y2 Ryd( 4d) 0.00023 3.33367 53 C 2 dz2 Ryd( 3d) 0.00090 2.18412 54 C 2 dz2 Ryd( 4d) 0.00039 3.48178 55 C 3 S Cor( 1S) 1.99915 -10.04142 56 C 3 S Val( 2S) 0.95059 -0.17831 57 C 3 S Ryd( 3S) 0.00121 1.08627 58 C 3 S Ryd( 4S) 0.00015 1.32477 59 C 3 S Ryd( 5S) 0.00001 21.05846 60 C 3 px Val( 2p) 0.99972 -0.12116 61 C 3 px Ryd( 4p) 0.00120 0.51096 62 C 3 px Ryd( 3p) 0.00029 0.30517 63 C 3 px Ryd( 5p) 0.00002 2.73158 64 C 3 py Val( 2p) 1.06231 -0.06288 65 C 3 py Ryd( 4p) 0.00463 0.79355 66 C 3 py Ryd( 3p) 0.00049 0.51658 67 C 3 py Ryd( 5p) 0.00021 3.31739 68 C 3 pz Val( 2p) 1.17422 -0.06795 69 C 3 pz Ryd( 4p) 0.00664 1.09758 70 C 3 pz Ryd( 3p) 0.00025 0.38474 71 C 3 pz Ryd( 5p) 0.00004 3.40342 72 C 3 dxy Ryd( 3d) 0.00015 1.46985 73 C 3 dxy Ryd( 4d) 0.00014 2.99699 74 C 3 dxz Ryd( 3d) 0.00035 1.36273 75 C 3 dxz Ryd( 4d) 0.00003 2.89623 76 C 3 dyz Ryd( 3d) 0.00078 2.06089 77 C 3 dyz Ryd( 4d) 0.00042 3.46356 78 C 3 dx2y2 Ryd( 3d) 0.00140 2.24224 79 C 3 dx2y2 Ryd( 4d) 0.00020 3.33547 80 C 3 dz2 Ryd( 3d) 0.00075 1.89487 81 C 3 dz2 Ryd( 4d) 0.00072 3.43744 82 C 4 S Cor( 1S) 1.99914 -10.04500 83 C 4 S Val( 2S) 0.94975 -0.18020 84 C 4 S Ryd( 4S) 0.00132 1.03084 85 C 4 S Ryd( 3S) 0.00011 0.74360 86 C 4 S Ryd( 5S) 0.00001 21.55010 87 C 4 px Val( 2p) 0.98959 -0.12260 88 C 4 px Ryd( 4p) 0.00092 0.51615 89 C 4 px Ryd( 3p) 0.00034 0.31325 90 C 4 px Ryd( 5p) 0.00002 2.71950 91 C 4 py Val( 2p) 1.14827 -0.06887 92 C 4 py Ryd( 4p) 0.00643 1.01351 93 C 4 py Ryd( 3p) 0.00030 0.36608 94 C 4 py Ryd( 5p) 0.00011 3.40558 95 C 4 pz Val( 2p) 1.07976 -0.06279 96 C 4 pz Ryd( 4p) 0.00499 0.88340 97 C 4 pz Ryd( 3p) 0.00041 0.43139 98 C 4 pz Ryd( 5p) 0.00019 3.38743 99 C 4 dxy Ryd( 3d) 0.00030 1.32208 100 C 4 dxy Ryd( 4d) 0.00007 2.98056 101 C 4 dxz Ryd( 3d) 0.00025 1.38705 102 C 4 dxz Ryd( 4d) 0.00012 3.03707 103 C 4 dyz Ryd( 3d) 0.00080 2.20262 104 C 4 dyz Ryd( 4d) 0.00076 3.57358 105 C 4 dx2y2 Ryd( 3d) 0.00119 1.70741 106 C 4 dx2y2 Ryd( 4d) 0.00023 3.33367 107 C 4 dz2 Ryd( 3d) 0.00090 2.18412 108 C 4 dz2 Ryd( 4d) 0.00039 3.48178 109 C 5 S Cor( 1S) 1.99893 -10.04025 110 C 5 S Val( 2S) 0.94550 -0.17388 111 C 5 S Ryd( 4S) 0.00167 1.04139 112 C 5 S Ryd( 3S) 0.00021 0.77733 113 C 5 S Ryd( 5S) 0.00001 21.85026 114 C 5 px Val( 2p) 0.99696 -0.12378 115 C 5 px Ryd( 4p) 0.00122 0.49059 116 C 5 px Ryd( 3p) 0.00040 0.29785 117 C 5 px Ryd( 5p) 0.00001 2.77564 118 C 5 py Val( 2p) 1.16389 -0.08891 119 C 5 py Ryd( 4p) 0.00560 0.95272 120 C 5 py Ryd( 3p) 0.00025 0.42147 121 C 5 py Ryd( 5p) 0.00007 3.37959 122 C 5 pz Val( 2p) 1.10152 -0.07641 123 C 5 pz Ryd( 4p) 0.00658 0.88668 124 C 5 pz Ryd( 3p) 0.00031 0.47811 125 C 5 pz Ryd( 5p) 0.00020 3.41728 126 C 5 dxy Ryd( 3d) 0.00040 1.49182 127 C 5 dxy Ryd( 4d) 0.00007 2.81349 128 C 5 dxz Ryd( 3d) 0.00026 1.53962 129 C 5 dxz Ryd( 4d) 0.00011 2.84334 130 C 5 dyz Ryd( 3d) 0.00090 2.14444 131 C 5 dyz Ryd( 4d) 0.00074 3.41274 132 C 5 dx2y2 Ryd( 3d) 0.00139 1.83405 133 C 5 dx2y2 Ryd( 4d) 0.00014 3.17164 134 C 5 dz2 Ryd( 3d) 0.00139 2.23918 135 C 5 dz2 Ryd( 4d) 0.00010 3.37727 136 C 6 S Cor( 1S) 1.99858 -10.10594 137 C 6 S Val( 2S) 0.95305 -0.23365 138 C 6 S Ryd( 4S) 0.00159 1.04335 139 C 6 S Ryd( 3S) 0.00031 0.53680 140 C 6 S Ryd( 5S) 0.00001 22.73296 141 C 6 px Val( 2p) 1.06955 -0.15103 142 C 6 px Ryd( 4p) 0.00111 0.53640 143 C 6 px Ryd( 3p) 0.00035 0.39399 144 C 6 px Ryd( 5p) 0.00003 2.68332 145 C 6 py Val( 2p) 1.08420 -0.08550 146 C 6 py Ryd( 4p) 0.00627 0.71466 147 C 6 py Ryd( 3p) 0.00026 0.51348 148 C 6 py Ryd( 5p) 0.00012 3.49125 149 C 6 pz Val( 2p) 0.96792 -0.17585 150 C 6 pz Ryd( 4p) 0.00713 0.91009 151 C 6 pz Ryd( 3p) 0.00018 0.82611 152 C 6 pz Ryd( 5p) 0.00018 3.28655 153 C 6 dxy Ryd( 3d) 0.00020 1.10928 154 C 6 dxy Ryd( 4d) 0.00023 3.33420 155 C 6 dxz Ryd( 3d) 0.00150 0.94674 156 C 6 dxz Ryd( 4d) 0.00018 3.31950 157 C 6 dyz Ryd( 3d) 0.00129 1.67169 158 C 6 dyz Ryd( 4d) 0.00047 3.71429 159 C 6 dx2y2 Ryd( 3d) 0.00129 1.93628 160 C 6 dx2y2 Ryd( 4d) 0.00035 3.52266 161 C 6 dz2 Ryd( 3d) 0.00439 1.33259 162 C 6 dz2 Ryd( 4d) 0.00038 3.67827 163 Br 7 S Cor( 1S) 2.00000 -481.31403 164 Br 7 S Cor( 2S) 2.00000 -60.72427 165 Br 7 S Cor( 3S) 1.99977 -11.55078 166 Br 7 S Val( 4S) 1.86543 -1.04994 167 Br 7 S Ryd( 6S) 0.00268 0.76870 168 Br 7 S Ryd( 5S) 0.00019 0.31676 169 Br 7 S Ryd( 7S) 0.00000 15.09614 170 Br 7 S Ryd( 8S) 0.00000 105.29231 171 Br 7 S Ryd( 9S) 0.00000 954.86752 172 Br 7 px Cor( 2p) 2.00000 -56.04491 173 Br 7 px Cor( 3p) 1.99999 -6.74875 174 Br 7 px Val( 4p) 1.93800 -0.29797 175 Br 7 px Ryd( 5p) 0.00136 0.43189 176 Br 7 px Ryd( 6p) 0.00006 0.45727 177 Br 7 px Ryd( 7p) 0.00001 1.81219 178 Br 7 px Ryd( 8p) 0.00000 12.04875 179 Br 7 px Ryd( 9p) 0.00000 285.07845 180 Br 7 py Cor( 2p) 2.00000 -56.04482 181 Br 7 py Cor( 3p) 1.99999 -6.74846 182 Br 7 py Val( 4p) 1.97580 -0.29916 183 Br 7 py Ryd( 5p) 0.00158 0.44927 184 Br 7 py Ryd( 6p) 0.00008 0.50049 185 Br 7 py Ryd( 7p) 0.00001 1.89877 186 Br 7 py Ryd( 8p) 0.00000 12.08656 187 Br 7 py Ryd( 9p) 0.00000 285.08316 188 Br 7 pz Cor( 2p) 2.00000 -56.04864 189 Br 7 pz Cor( 3p) 1.99985 -6.75787 190 Br 7 pz Val( 4p) 1.14284 -0.24482 191 Br 7 pz Ryd( 5p) 0.00433 0.42740 192 Br 7 pz Ryd( 6p) 0.00009 0.43822 193 Br 7 pz Ryd( 7p) 0.00003 2.14308 194 Br 7 pz Ryd( 8p) 0.00000 12.19193 195 Br 7 pz Ryd( 9p) 0.00000 285.09541 196 Br 7 dxy Cor( 3d) 1.99999 -2.62020 197 Br 7 dxy Ryd( 4d) 0.00008 0.79305 198 Br 7 dxy Ryd( 5d) 0.00004 1.40442 199 Br 7 dxy Ryd( 6d) 0.00000 6.18589 200 Br 7 dxz Cor( 3d) 1.99995 -2.63020 201 Br 7 dxz Ryd( 4d) 0.00221 0.92818 202 Br 7 dxz Ryd( 5d) 0.00013 1.59680 203 Br 7 dxz Ryd( 6d) 0.00000 6.22803 204 Br 7 dyz Cor( 3d) 1.99992 -2.62999 205 Br 7 dyz Ryd( 4d) 0.00050 1.12921 206 Br 7 dyz Ryd( 5d) 0.00002 1.76823 207 Br 7 dyz Ryd( 6d) 0.00000 6.33150 208 Br 7 dx2y2 Cor( 3d) 1.99998 -2.62020 209 Br 7 dx2y2 Ryd( 4d) 0.00008 0.83456 210 Br 7 dx2y2 Ryd( 5d) 0.00003 1.51991 211 Br 7 dx2y2 Ryd( 6d) 0.00000 6.21239 212 Br 7 dz2 Cor( 3d) 1.99967 -2.63321 213 Br 7 dz2 Ryd( 4d) 0.00147 1.64993 214 Br 7 dz2 Ryd( 5d) 0.00023 2.07884 215 Br 7 dz2 Ryd( 6d) 0.00000 6.40810 216 H 8 S Val( 1S) 0.77585 0.03935 217 H 8 S Ryd( 2S) 0.00081 1.05418 218 H 8 S Ryd( 3S) 0.00017 1.93863 219 H 8 px Ryd( 2p) 0.00022 1.90143 220 H 8 py Ryd( 2p) 0.00031 2.81484 221 H 8 pz Ryd( 2p) 0.00014 2.61293 222 H 9 S Val( 1S) 0.78842 0.03707 223 H 9 S Ryd( 2S) 0.00055 0.98425 224 H 9 S Ryd( 3S) 0.00016 2.01559 225 H 9 px Ryd( 2p) 0.00020 1.90230 226 H 9 py Ryd( 2p) 0.00033 2.78542 227 H 9 pz Ryd( 2p) 0.00015 2.61771 228 H 10 S Val( 1S) 0.78959 0.03871 229 H 10 S Ryd( 2S) 0.00046 1.03149 230 H 10 S Ryd( 3S) 0.00016 1.99989 231 H 10 px Ryd( 2p) 0.00021 1.90818 232 H 10 py Ryd( 2p) 0.00005 2.54004 233 H 10 pz Ryd( 2p) 0.00041 2.87660 234 H 11 S Val( 1S) 0.78842 0.03707 235 H 11 S Ryd( 2S) 0.00055 0.98425 236 H 11 S Ryd( 3S) 0.00016 2.01559 237 H 11 px Ryd( 2p) 0.00020 1.90230 238 H 11 py Ryd( 2p) 0.00033 2.78542 239 H 11 pz Ryd( 2p) 0.00015 2.61771 240 H 12 S Val( 1S) 0.77585 0.03935 241 H 12 S Ryd( 2S) 0.00081 1.05418 242 H 12 S Ryd( 3S) 0.00017 1.93863 243 H 12 px Ryd( 2p) 0.00022 1.90143 244 H 12 py Ryd( 2p) 0.00031 2.81484 245 H 12 pz Ryd( 2p) 0.00014 2.61293 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom Br 7 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.22883 1.99893 4.20787 0.02203 6.22883 C 2 -0.18664 1.99914 4.16737 0.02013 6.18664 C 3 -0.20606 1.99915 4.18684 0.02007 6.20606 C 4 -0.18664 1.99914 4.16737 0.02013 6.18664 C 5 -0.22883 1.99893 4.20787 0.02203 6.22883 C 6 -0.10110 1.99858 4.07472 0.02780 6.10110 Br 7 0.06362 27.99910 6.92206 0.01521 34.93638 H 8 0.22249 0.00000 0.77585 0.00166 0.77751 H 9 0.21019 0.00000 0.78842 0.00139 0.78981 H 10 0.20912 0.00000 0.78959 0.00130 0.79088 H 11 0.21019 0.00000 0.78842 0.00139 0.78981 H 12 0.22249 0.00000 0.77585 0.00166 0.77751 ======================================================================= * Total * -0.00000 39.99298 35.85223 0.15479 76.00000 Natural Population -------------------------------------------------------- Core 39.99298 ( 99.9824% of 40) Valence 35.85223 ( 99.5895% of 36) Natural Minimal Basis 75.84521 ( 99.7963% of 76) Natural Rydberg Basis 0.15479 ( 0.2037% of 76) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.26)4p( 0.01) C 2 [core]2S( 0.95)2p( 3.22)4p( 0.01) C 3 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.22)4p( 0.01) C 5 [core]2S( 0.95)2p( 3.26)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.12)3d( 0.01)4p( 0.01) Br 7 [core]4S( 1.87)4p( 5.06)5p( 0.01) H 8 1S( 0.78) H 9 1S( 0.79) H 10 1S( 0.79) H 11 1S( 0.79) H 12 1S( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 72.70210 3.29790 20 12 0 6 3 3 0.44 2(2) 1.90 72.70210 3.29790 20 12 0 6 3 3 0.44 3(1) 1.80 72.70210 3.29790 20 12 0 6 3 3 0.44 4(2) 1.80 72.70210 3.29790 20 12 0 6 3 3 0.44 5(1) 1.70 72.70210 3.29790 20 12 0 6 3 3 0.44 6(2) 1.70 72.70210 3.29790 20 12 0 6 3 3 0.44 7(1) 1.60 74.63673 1.36327 20 15 0 3 0 3 0.44 8(2) 1.60 74.63673 1.36327 20 15 0 3 0 3 0.44 9(1) 1.50 74.63673 1.36327 20 15 0 3 0 3 0.44 10(2) 1.50 74.63673 1.36327 20 15 0 3 0 3 0.44 11(1) 1.60 74.63673 1.36327 20 15 0 3 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 39.99300 ( 99.982% of 40) Valence Lewis 34.64374 ( 96.233% of 36) ================== ============================ Total Lewis 74.63673 ( 98.206% of 76) ----------------------------------------------------- Valence non-Lewis 1.27067 ( 1.672% of 76) Rydberg non-Lewis 0.09260 ( 0.122% of 76) ================== ============================ Total non-Lewis 1.36327 ( 1.794% of 76) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96932) BD ( 1) C 1 - C 2 ( 50.56%) 0.7110* C 1 s( 35.65%)p 1.80( 64.21%)d 0.00( 0.14%) -0.0003 0.5969 -0.0133 -0.0050 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0229 0.0419 -0.0050 0.0014 -0.7997 0.0145 0.0116 -0.0022 -0.0000 0.0000 0.0000 0.0000 -0.0075 0.0023 -0.0121 0.0091 0.0331 0.0021 ( 49.44%) 0.7032* C 2 s( 35.53%)p 1.81( 64.37%)d 0.00( 0.11%) 0.0001 0.5959 -0.0116 -0.0009 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0274 0.0407 0.0048 0.0017 0.8004 -0.0183 0.0131 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 0.0053 -0.0011 -0.0147 0.0092 0.0257 0.0085 2. (1.97965) BD ( 1) C 1 - C 6 ( 49.76%) 0.7054* C 1 s( 35.44%)p 1.82( 64.42%)d 0.00( 0.13%) 0.0000 0.5951 -0.0157 0.0053 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6796 0.0043 -0.0117 0.0014 0.4248 -0.0422 -0.0021 -0.0015 -0.0000 0.0000 0.0000 0.0000 0.0168 0.0084 -0.0311 0.0032 -0.0014 -0.0028 ( 50.24%) 0.7088* C 6 s( 39.28%)p 1.54( 60.63%)d 0.00( 0.09%) 0.0000 0.6266 -0.0127 0.0022 0.0001 0.0000 0.0000 0.0000 0.0000 -0.7064 0.0242 -0.0056 -0.0009 -0.3261 -0.0133 -0.0044 -0.0055 0.0000 0.0000 0.0000 0.0000 0.0130 0.0121 -0.0186 -0.0076 0.0119 -0.0072 3. (1.68160) BD ( 2) C 1 - C 6 ( 47.21%) 0.6871* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9996 0.0080 0.0180 0.0013 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0193 0.0050 -0.0014 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 52.79%) 0.7266* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0013 -0.0163 0.0031 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0056 -0.0061 0.0020 -0.0125 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 4. (1.97762) BD ( 1) C 1 - H 12 ( 61.20%) 0.7823* C 1 s( 28.79%)p 2.47( 71.17%)d 0.00( 0.05%) 0.0004 -0.5361 -0.0223 -0.0001 0.0005 0.0000 0.0000 0.0000 0.0000 0.7311 0.0093 0.0007 -0.0015 -0.4205 -0.0142 0.0009 0.0019 0.0000 -0.0000 -0.0000 -0.0000 0.0132 0.0090 0.0140 0.0028 0.0046 0.0011 ( 38.80%) 0.6229* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0012 -0.0010 0.0000 -0.0174 0.0096 5. (1.97920) BD ( 1) C 2 - C 3 ( 50.09%) 0.7077* C 2 s( 36.01%)p 1.77( 63.87%)d 0.00( 0.12%) 0.0000 0.6000 -0.0137 0.0006 0.0002 -0.0000 -0.0000 0.0000 -0.0000 0.6761 0.0050 0.0125 0.0014 -0.4235 0.0445 -0.0016 0.0018 -0.0000 -0.0000 -0.0000 -0.0000 -0.0125 -0.0103 -0.0296 0.0016 0.0012 -0.0055 ( 49.91%) 0.7065* C 3 s( 35.61%)p 1.80( 64.27%)d 0.00( 0.11%) 0.0000 0.5967 -0.0121 -0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 -0.7058 0.0376 0.0074 -0.0000 0.3773 0.0252 -0.0101 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0169 -0.0088 -0.0251 0.0010 0.0094 -0.0080 6. (1.65965) BD ( 2) C 2 - C 3 ( 49.62%) 0.7044* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0158 -0.0155 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0161 0.0060 0.0022 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.38%) 0.7098* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0183 0.0156 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 -0.0050 0.0159 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.97842) BD ( 1) C 2 - H 11 ( 60.54%) 0.7781* C 2 s( 28.33%)p 2.53( 71.62%)d 0.00( 0.05%) 0.0004 -0.5319 -0.0210 -0.0003 0.0002 0.0000 0.0000 -0.0000 0.0000 0.7344 0.0146 -0.0016 -0.0015 0.4203 0.0057 -0.0012 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0147 -0.0089 0.0099 0.0067 0.0019 0.0032 ( 39.46%) 0.6282* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0010 0.0000 -0.0181 -0.0105 8. (1.97920) BD ( 1) C 3 - C 4 ( 49.91%) 0.7065* C 3 s( 35.61%)p 1.80( 64.27%)d 0.00( 0.11%) 0.0000 0.5967 -0.0121 -0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.7058 -0.0376 -0.0074 0.0000 0.3773 0.0252 -0.0101 0.0021 0.0000 0.0000 0.0000 0.0000 0.0169 0.0088 -0.0251 0.0010 0.0094 -0.0080 ( 50.09%) 0.7077* C 4 s( 36.01%)p 1.77( 63.87%)d 0.00( 0.12%) 0.0000 0.6000 -0.0137 0.0006 0.0002 0.0000 0.0000 0.0000 0.0000 -0.6761 -0.0050 -0.0125 -0.0014 -0.4235 0.0445 -0.0016 0.0018 0.0000 0.0000 0.0000 0.0000 0.0125 0.0103 -0.0296 0.0016 0.0012 -0.0055 9. (1.97926) BD ( 1) C 3 - H 10 ( 60.51%) 0.7779* C 3 s( 28.65%)p 2.49( 71.31%)d 0.00( 0.04%) 0.0004 -0.5349 -0.0202 -0.0002 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8443 0.0161 0.0017 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0022 -0.0013 -0.0177 -0.0110 ( 39.49%) 0.6284* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0002 -0.0011 0.0000 -0.0000 -0.0207 10. (1.96932) BD ( 1) C 4 - C 5 ( 49.44%) 0.7032* C 4 s( 35.53%)p 1.81( 64.37%)d 0.00( 0.11%) 0.0001 0.5959 -0.0116 -0.0009 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0274 -0.0407 -0.0048 -0.0017 0.8004 -0.0183 0.0131 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0053 0.0011 -0.0147 0.0092 0.0257 0.0085 ( 50.56%) 0.7110* C 5 s( 35.65%)p 1.80( 64.21%)d 0.00( 0.14%) -0.0003 0.5969 -0.0133 -0.0050 0.0005 0.0000 0.0000 0.0000 0.0000 0.0229 -0.0419 0.0050 -0.0014 -0.7997 0.0145 0.0116 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0075 -0.0023 -0.0121 0.0091 0.0331 0.0021 11. (1.66211) BD ( 2) C 4 - C 5 ( 49.72%) 0.7051* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9995 0.0184 -0.0181 0.0025 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0100 -0.0010 0.0127 0.0065 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 ( 50.28%) 0.7091* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9995 0.0181 0.0177 0.0013 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0130 0.0005 -0.0124 -0.0055 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 12. (1.97842) BD ( 1) C 4 - H 9 ( 60.54%) 0.7781* C 4 s( 28.33%)p 2.53( 71.62%)d 0.00( 0.05%) -0.0004 0.5319 0.0210 0.0003 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7344 0.0146 -0.0016 -0.0015 -0.4203 -0.0057 0.0012 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0147 -0.0089 -0.0099 -0.0067 -0.0019 -0.0032 ( 39.46%) 0.6282* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0010 0.0000 -0.0181 0.0105 13. (1.97965) BD ( 1) C 5 - C 6 ( 49.76%) 0.7054* C 5 s( 35.44%)p 1.82( 64.42%)d 0.00( 0.13%) 0.0000 0.5951 -0.0157 0.0053 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.6796 -0.0043 0.0117 -0.0014 0.4248 -0.0422 -0.0021 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0168 -0.0084 -0.0311 0.0032 -0.0014 -0.0028 ( 50.24%) 0.7088* C 6 s( 39.28%)p 1.54( 60.63%)d 0.00( 0.09%) 0.0000 0.6266 -0.0127 0.0022 0.0001 0.0000 0.0000 0.0000 0.0000 0.7064 -0.0242 0.0056 0.0009 -0.3261 -0.0133 -0.0044 -0.0055 0.0000 0.0000 0.0000 0.0000 -0.0130 -0.0121 -0.0186 -0.0076 0.0119 -0.0072 14. (1.97762) BD ( 1) C 5 - H 8 ( 61.20%) 0.7823* C 5 s( 28.79%)p 2.47( 71.17%)d 0.00( 0.05%) -0.0004 0.5361 0.0223 0.0001 -0.0005 0.0000 0.0000 0.0000 0.0000 0.7311 0.0093 0.0007 -0.0015 0.4205 0.0142 -0.0009 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0132 0.0090 -0.0140 -0.0028 -0.0046 -0.0011 ( 38.80%) 0.6229* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0012 0.0010 0.0000 -0.0174 -0.0096 15. (1.98408) BD ( 1) C 6 -Br 7 ( 49.37%) 0.7026* C 6 s( 21.26%)p 3.69( 78.33%)d 0.02( 0.41%) -0.0001 0.4600 0.0300 -0.0069 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.8846 0.0256 0.0095 -0.0072 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0144 0.0098 0.0618 -0.0031 ( 50.63%) 0.7116*Br 7 s( 13.46%)p 6.42( 86.38%)d 0.01( 0.16%) 0.0000 0.0000 0.0002 0.3638 -0.0480 0.0022 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0002 -0.9274 0.0614 -0.0029 -0.0017 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0010 0.0008 0.0002 0.0000 0.0371 -0.0146 0.0008 16. (1.99894) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0003 0.0000 -0.0000 0.0000 -0.0001 0.0000 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. (1.99915) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0003 -0.0000 -0.0000 0.0000 -0.0003 -0.0000 -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. (1.99915) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0004 -0.0000 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. (1.99915) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0000 -0.0003 -0.0000 -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. (1.99894) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0000 0.0000 -0.0000 -0.0001 0.0000 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. (1.99858) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 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 0.0001 0.0000 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. (2.00000) CR ( 1)Br 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 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -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. (2.00000) CR ( 2)Br 7 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 24. (1.99977) CR ( 3)Br 7 s(100.00%)p 0.00( 0.00%) -0.0000 -0.0000 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 25. (2.00000) CR ( 4)Br 7 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 26. (1.99999) CR ( 5)Br 7 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 27. (2.00000) CR ( 6)Br 7 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 28. (1.99999) CR ( 7)Br 7 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 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 8)Br 7 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 30. (1.99985) CR ( 9)Br 7 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -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 0.0002 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 31. (1.99999) CR (10)Br 7 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 32. (1.99994) CR (11)Br 7 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 -0.0004 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 33. (1.99992) CR (12)Br 7 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 -0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 34. (1.99998) CR (13)Br 7 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 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 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 35. (1.99967) CR (14)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 36. (1.99346) LP ( 1)Br 7 s( 86.75%)p 0.15( 13.25%)d 0.00( 0.00%) -0.0000 -0.0000 -0.0003 0.9313 0.0097 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0002 0.3638 -0.0119 0.0017 -0.0024 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0010 -0.0008 -0.0001 -0.0001 -0.0049 0.0013 -0.0002 37. (1.97651) LP ( 2)Br 7 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9998 0.0171 -0.0006 -0.0005 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0079 0.0010 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.93864) LP ( 3)Br 7 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0160 -0.0017 0.0006 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0084 0.0008 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (0.00657) RY*( 1) C 1 s( 0.70%)p99.99( 91.71%)d10.80( 7.59%) 0.0000 0.0202 0.0810 0.0040 -0.0069 0.0000 0.0000 0.0000 0.0000 0.0381 -0.6265 0.0576 -0.0382 -0.0086 0.7195 0.0240 -0.0034 -0.0000 -0.0000 0.0000 -0.0000 0.0374 -0.2467 -0.0672 -0.0194 -0.0223 -0.0910 40. (0.00287) RY*( 2) C 1 s( 0.57%)p99.99( 98.03%)d 2.46( 1.40%) -0.0000 -0.0096 0.0564 0.0442 0.0213 0.0000 0.0000 0.0000 0.0000 0.0196 0.7090 -0.1088 -0.0482 0.0372 0.6559 -0.1419 -0.1062 0.0000 0.0000 -0.0000 0.0000 -0.0246 0.1039 0.0102 -0.0191 -0.0454 -0.0076 41. (0.00119) RY*( 3) C 1 s( 0.00%)p 1.00( 83.02%)d 0.20( 16.98%) 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0024 0.8997 0.1281 0.0662 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.3445 -0.0269 -0.0751 -0.2114 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 42. (0.00094) RY*( 4) C 1 s( 70.76%)p 0.12( 8.83%)d 0.29( 20.41%) 0.0000 0.0106 0.8396 0.0399 0.0296 0.0000 0.0000 0.0000 0.0000 0.0144 0.0825 0.0702 -0.0637 -0.0197 -0.1266 -0.1519 0.1813 0.0000 0.0000 -0.0000 0.0000 0.3261 -0.2280 0.0970 -0.1442 -0.1152 -0.0477 43. (0.00065) RY*( 5) C 1 s( 5.68%)p 2.52( 14.30%)d14.09( 80.02%) 0.0000 0.0015 0.2147 -0.1019 -0.0183 0.0000 -0.0000 -0.0000 -0.0000 0.0098 -0.1158 -0.0684 0.1592 -0.0222 0.0125 -0.1701 0.2644 0.0000 0.0000 -0.0000 0.0000 -0.4820 0.3788 -0.3154 0.0823 -0.5614 0.0542 44. (0.00036) RY*( 6) C 1 s( 0.00%)p 1.00( 6.86%)d13.58( 93.14%) 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0067 0.1048 0.2372 0.0361 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0125 0.4430 0.8114 0.2768 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 45. (0.00031) RY*( 7) C 1 s( 41.71%)p 0.75( 31.42%)d 0.64( 26.86%) 0.0000 -0.0031 -0.0806 0.6398 -0.0352 0.0000 0.0000 0.0000 0.0000 -0.0123 -0.1003 -0.2370 0.1303 -0.0029 0.0360 -0.2043 0.4334 0.0000 0.0000 -0.0000 0.0000 0.1617 0.3341 -0.0205 -0.1230 0.2673 -0.2093 46. (0.00015) RY*( 8) C 1 s( 0.00%)p 1.00( 29.12%)d 2.43( 70.88%) 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0104 0.3901 -0.3208 0.1898 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6335 -0.1483 -0.0557 0.5315 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 47. (0.00011) RY*( 9) C 1 s( 2.31%)p33.48( 77.28%)d 8.84( 20.41%) 0.0000 0.0024 -0.0971 0.1153 -0.0186 -0.0000 0.0000 0.0000 0.0000 -0.0164 -0.1669 -0.1462 -0.2895 -0.0235 -0.0966 -0.6031 -0.5157 -0.0000 -0.0000 0.0000 -0.0000 0.3149 0.1341 -0.1364 0.0589 -0.2336 0.1018 48. (0.00007) RY*(10) C 1 s( 8.81%)p 1.85( 16.31%)d 8.50( 74.88%) 49. (0.00006) RY*(11) C 1 s( 19.55%)p 2.48( 48.50%)d 1.63( 31.94%) 50. (0.00002) RY*(12) C 1 s( 4.30%)p11.54( 49.60%)d10.73( 46.10%) 51. (0.00002) RY*(13) C 1 s( 37.22%)p 0.21( 7.82%)d 1.48( 54.95%) 52. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 53. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 97.95%)d 0.02( 2.05%) 54. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 5.01%)d18.95( 94.99%) 55. (0.00000) RY*(17) C 1 s( 91.47%)p 0.04( 4.01%)d 0.05( 4.53%) 56. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 77.84%)d 0.28( 22.16%) 57. (0.00000) RY*(19) C 1 s( 6.58%)p12.41( 81.71%)d 1.78( 11.70%) 58. (0.00000) RY*(20) C 1 s( 2.14%)p 3.97( 8.48%)d41.83( 89.39%) 59. (0.00001) RY*(21) C 1 s( 4.11%)p12.43( 51.08%)d10.91( 44.81%) 60. (0.00000) RY*(22) C 1 s( 4.21%)p 2.64( 11.11%)d20.10( 84.67%) 61. (0.00658) RY*( 1) C 2 s( 0.48%)p99.99( 89.13%)d21.41( 10.38%) 0.0000 -0.0226 0.0520 -0.0404 0.0017 0.0000 0.0000 -0.0000 0.0000 -0.0267 0.8240 0.0535 0.0281 -0.0171 0.4507 0.0540 0.0398 0.0000 0.0000 0.0000 0.0000 0.1056 -0.2520 0.0089 0.0691 -0.0738 0.1375 62. (0.00223) RY*( 2) C 2 s( 0.11%)p99.99( 99.07%)d 7.49( 0.82%) 0.0000 -0.0016 0.0244 0.0222 0.0030 -0.0000 -0.0000 0.0000 -0.0000 -0.0219 -0.4624 -0.0492 0.1278 0.0419 0.8387 0.0639 -0.2197 -0.0000 -0.0000 -0.0000 -0.0000 0.0275 -0.0538 0.0230 -0.0223 0.0509 -0.0309 63. (0.00078) RY*( 3) C 2 s( 0.00%)p 1.00( 72.45%)d 0.38( 27.55%) -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0086 0.8155 -0.2140 0.1164 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.4591 0.0529 -0.0836 0.2345 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 64. (0.00074) RY*( 4) C 2 s( 45.82%)p 0.31( 14.14%)d 0.87( 40.03%) -0.0000 0.0084 0.6759 -0.0356 0.0116 -0.0000 -0.0000 0.0000 -0.0000 0.0132 0.0828 -0.2262 -0.1957 0.0043 0.0708 0.1991 0.0152 -0.0000 -0.0000 -0.0000 -0.0000 -0.4650 0.3808 0.1396 -0.0384 0.0228 0.1331 65. (0.00066) RY*( 5) C 2 s( 11.57%)p 3.08( 35.67%)d 4.56( 52.76%) -0.0000 0.0024 0.3387 -0.0314 0.0017 -0.0000 -0.0000 0.0000 -0.0000 0.0051 0.0906 0.2629 0.0029 0.0036 -0.0225 -0.4927 -0.1897 -0.0000 0.0000 -0.0000 -0.0000 -0.0155 -0.1885 0.2198 -0.2656 0.4068 -0.4555 66. (0.00039) RY*( 6) C 2 s( 0.00%)p 1.00( 3.27%)d29.63( 96.73%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0062 -0.1650 -0.0731 0.0056 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.1966 -0.3674 0.7555 0.4722 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 67. (0.00022) RY*( 7) C 2 s( 47.73%)p 0.11( 5.42%)d 0.98( 46.85%) -0.0000 -0.0111 0.3880 0.5715 -0.0058 0.0000 0.0000 -0.0000 0.0000 0.0061 -0.1371 0.0584 -0.1212 -0.0019 -0.0911 0.0716 0.0616 0.0000 0.0000 -0.0000 -0.0000 0.1570 -0.4153 -0.3075 0.2721 0.2312 0.2221 68. (0.00012) RY*( 8) C 2 s( 19.30%)p 0.47( 9.16%)d 3.71( 71.54%) -0.0000 0.0208 0.3755 -0.2254 -0.0278 -0.0000 -0.0000 0.0000 -0.0000 0.0289 -0.1434 -0.1033 -0.2137 0.0155 -0.0619 -0.0944 -0.0297 -0.0000 -0.0000 -0.0000 -0.0000 0.6203 -0.1102 0.2489 -0.0952 -0.4900 0.0858 69. (0.00007) RY*( 9) C 2 s( 2.39%)p39.96( 95.44%)d 0.91( 2.17%) 70. (0.00004) RY*(10) C 2 s( 26.71%)p 1.24( 33.09%)d 1.51( 40.20%) 71. (0.00005) RY*(11) C 2 s( 16.24%)p 3.18( 51.63%)d 1.98( 32.12%) 72. (0.00001) RY*(12) C 2 s( 1.51%)p30.92( 46.58%)d34.46( 51.91%) 73. (0.00001) RY*(13) C 2 s( 8.58%)p 2.47( 21.24%)d 8.17( 70.18%) 74. (0.00000) RY*(14) C 2 s( 0.00%)p 1.00( 6.57%)d14.23( 93.43%) 75. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 97.85%)d 0.02( 2.15%) 76. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 2.46%)d39.65( 97.54%) 77. (0.00001) RY*(17) C 2 s( 0.00%)p 1.00( 18.30%)d 4.46( 81.70%) 78. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 99.13%)d 0.01( 0.87%) 79. (0.00000) RY*(19) C 2 s( 88.11%)p 0.11( 10.07%)d 0.02( 1.82%) 80. (0.00000) RY*(20) C 2 s( 3.96%)p 2.11( 8.38%)d22.12( 87.66%) 81. (0.00000) RY*(21) C 2 s( 6.29%)p 6.82( 42.93%)d 8.07( 50.78%) 82. (0.00000) RY*(22) C 2 s( 21.31%)p 1.79( 38.19%)d 1.90( 40.50%) 83. (0.00614) RY*( 1) C 3 s( 1.02%)p87.84( 89.73%)d 9.06( 9.25%) -0.0000 -0.0202 0.0974 -0.0019 0.0176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0307 0.9441 -0.0586 0.0393 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0715 -0.1631 0.0352 -0.2440 84. (0.00226) RY*( 2) C 3 s( 0.00%)p 1.00( 99.13%)d 0.01( 0.87%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0485 0.9545 -0.1332 -0.2451 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0713 -0.0603 -0.0000 -0.0000 -0.0000 0.0000 85. (0.00093) RY*( 3) C 3 s( 0.00%)p 1.00( 81.70%)d 0.22( 18.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0126 0.8784 0.1656 0.1332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0396 0.0383 -0.4003 0.1406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. (0.00072) RY*( 4) C 3 s( 0.00%)p 1.00( 51.20%)d 0.95( 48.80%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0039 -0.0410 0.6621 -0.2682 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.3497 -0.6048 -0.0000 0.0000 -0.0000 0.0000 87. (0.00070) RY*( 5) C 3 s( 41.82%)p 0.05( 2.09%)d 1.34( 56.09%) 0.0000 0.0053 0.6253 -0.1642 0.0152 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0085 0.1039 0.0020 -0.1001 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.2775 0.1444 -0.5670 0.3761 88. (0.00035) RY*( 6) C 3 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 -0.0483 -0.0091 -0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7183 0.6935 0.0223 -0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. (0.00024) RY*( 7) C 3 s( 72.12%)p 0.11( 8.06%)d 0.27( 19.82%) -0.0000 0.0025 0.5513 0.6458 -0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 -0.1763 0.0459 -0.2172 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0269 -0.1960 0.1433 -0.3722 90. (0.00013) RY*( 8) C 3 s( 36.42%)p 0.06( 2.07%)d 1.69( 61.51%) -0.0000 -0.0222 -0.4077 0.4430 0.0356 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0324 0.1144 -0.0366 0.0721 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.7336 0.1789 -0.2037 -0.0585 91. (0.00008) RY*( 9) C 3 s( 0.00%)p 1.00( 72.97%)d 0.37( 27.03%) 92. (0.00006) RY*(10) C 3 s( 9.87%)p 7.11( 70.24%)d 2.01( 19.88%) 93. (0.00002) RY*(11) C 3 s( 0.00%)p 1.00( 14.63%)d 5.84( 85.37%) 94. (0.00000) RY*(12) C 3 s( 8.24%)p10.85( 89.43%)d 0.28( 2.33%) 95. (0.00000) RY*(13) C 3 s( 96.48%)p 0.02( 1.69%)d 0.02( 1.83%) 96. (0.00001) RY*(14) C 3 s( 19.66%)p 1.41( 27.79%)d 2.67( 52.55%) 97. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 17.22%)d 4.81( 82.78%) 98. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 1.72%)d57.14( 98.28%) 99. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 100. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 62.16%)d 0.61( 37.84%) 101. (0.00000) RY*(19) C 3 s( 0.00%)p 1.00( 99.47%)d 0.01( 0.53%) 102. (0.00001) RY*(20) C 3 s( 3.46%)p 0.52( 1.79%)d27.35( 94.75%) 103. (0.00000) RY*(21) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 104. (0.00000) RY*(22) C 3 s( 11.03%)p 0.65( 7.19%)d 7.42( 81.79%) 105. (0.00658) RY*( 1) C 4 s( 0.48%)p99.99( 89.13%)d21.41( 10.38%) 0.0000 -0.0226 0.0520 -0.0404 0.0017 0.0000 -0.0000 0.0000 -0.0000 0.0267 -0.8240 -0.0535 -0.0281 -0.0171 0.4507 0.0540 0.0398 -0.0000 -0.0000 0.0000 0.0000 -0.1056 0.2520 0.0089 0.0691 -0.0738 0.1375 106. (0.00223) RY*( 2) C 4 s( 0.11%)p99.99( 99.07%)d 7.49( 0.82%) -0.0000 -0.0016 0.0244 0.0222 0.0030 0.0000 0.0000 -0.0000 0.0000 0.0219 0.4624 0.0492 -0.1278 0.0419 0.8387 0.0639 -0.2197 -0.0000 -0.0000 0.0000 0.0000 -0.0275 0.0538 0.0230 -0.0223 0.0509 -0.0309 107. (0.00074) RY*( 3) C 4 s( 0.00%)p 1.00( 74.47%)d 0.34( 25.53%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0137 0.8312 -0.2011 0.1146 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.4262 -0.1038 -0.1887 0.1651 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 108. (0.00074) RY*( 4) C 4 s( 45.82%)p 0.31( 14.14%)d 0.87( 40.03%) -0.0000 0.0084 0.6759 -0.0356 0.0116 0.0000 0.0000 -0.0000 0.0000 -0.0132 -0.0828 0.2262 0.1957 0.0043 0.0708 0.1991 0.0152 -0.0000 -0.0000 0.0000 0.0000 0.4650 -0.3808 0.1396 -0.0384 0.0228 0.1331 109. (0.00066) RY*( 5) C 4 s( 11.57%)p 3.08( 35.67%)d 4.56( 52.76%) -0.0000 0.0024 0.3387 -0.0314 0.0017 0.0000 0.0000 -0.0000 0.0000 -0.0051 -0.0906 -0.2629 -0.0029 0.0036 -0.0225 -0.4927 -0.1897 -0.0000 -0.0000 0.0000 0.0000 0.0155 0.1885 0.2198 -0.2656 0.4068 -0.4555 110. (0.00040) RY*( 6) C 4 s( 0.00%)p 1.00( 1.37%)d71.74( 98.63%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0106 -0.0501 -0.1032 0.0217 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.2608 0.3558 0.7350 0.5014 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 111. (0.00022) RY*( 7) C 4 s( 47.73%)p 0.11( 5.42%)d 0.98( 46.85%) 0.0000 -0.0111 0.3880 0.5715 -0.0058 0.0000 0.0000 -0.0000 0.0000 -0.0061 0.1371 -0.0584 0.1212 -0.0019 -0.0911 0.0716 0.0616 -0.0000 -0.0000 0.0000 0.0000 -0.1570 0.4153 -0.3075 0.2721 0.2312 0.2221 112. (0.00012) RY*( 8) C 4 s( 19.30%)p 0.47( 9.16%)d 3.71( 71.54%) -0.0000 0.0208 0.3755 -0.2254 -0.0278 -0.0000 -0.0000 0.0000 -0.0000 -0.0289 0.1434 0.1033 0.2137 0.0155 -0.0619 -0.0944 -0.0297 0.0000 0.0000 -0.0000 -0.0000 -0.6203 0.1102 0.2489 -0.0952 -0.4900 0.0858 113. (0.00007) RY*( 9) C 4 s( 2.39%)p39.96( 95.44%)d 0.91( 2.17%) 114. (0.00004) RY*(10) C 4 s( 26.71%)p 1.24( 33.09%)d 1.51( 40.20%) 115. (0.00005) RY*(11) C 4 s( 16.24%)p 3.18( 51.63%)d 1.98( 32.12%) 116. (0.00001) RY*(12) C 4 s( 1.51%)p30.92( 46.58%)d34.46( 51.91%) 117. (0.00001) RY*(13) C 4 s( 8.58%)p 2.47( 21.24%)d 8.17( 70.18%) 118. (0.00000) RY*(14) C 4 s( 0.00%)p 1.00( 6.93%)d13.43( 93.07%) 119. (0.00000) RY*(15) C 4 s( 0.00%)p 1.00( 97.88%)d 0.02( 2.12%) 120. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 2.22%)d44.11( 97.78%) 121. (0.00001) RY*(17) C 4 s( 0.00%)p 1.00( 17.77%)d 4.63( 82.23%) 122. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 99.39%)d 0.01( 0.61%) 123. (0.00000) RY*(19) C 4 s( 88.11%)p 0.11( 10.07%)d 0.02( 1.82%) 124. (0.00000) RY*(20) C 4 s( 3.96%)p 2.11( 8.38%)d22.12( 87.66%) 125. (0.00000) RY*(21) C 4 s( 6.29%)p 6.82( 42.93%)d 8.07( 50.78%) 126. (0.00000) RY*(22) C 4 s( 21.31%)p 1.79( 38.19%)d 1.90( 40.50%) 127. (0.00657) RY*( 1) C 5 s( 0.70%)p99.99( 91.71%)d10.80( 7.59%) 0.0000 0.0202 0.0810 0.0040 -0.0069 0.0000 -0.0000 -0.0000 -0.0000 -0.0381 0.6265 -0.0576 0.0382 -0.0086 0.7195 0.0240 -0.0034 -0.0000 0.0000 -0.0000 -0.0000 -0.0374 0.2467 -0.0672 -0.0194 -0.0223 -0.0910 128. (0.00287) RY*( 2) C 5 s( 0.57%)p99.99( 98.03%)d 2.46( 1.40%) -0.0000 -0.0096 0.0564 0.0442 0.0213 -0.0000 -0.0000 -0.0000 -0.0000 -0.0196 -0.7090 0.1088 0.0482 0.0372 0.6559 -0.1419 -0.1062 0.0000 -0.0000 0.0000 0.0000 0.0246 -0.1039 0.0102 -0.0191 -0.0454 -0.0076 129. (0.00105) RY*( 3) C 5 s( 0.00%)p 1.00( 84.77%)d 0.18( 15.23%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0158 0.9064 0.1450 0.0695 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.3423 -0.0074 -0.0111 -0.1870 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 130. (0.00094) RY*( 4) C 5 s( 70.76%)p 0.12( 8.83%)d 0.29( 20.41%) 0.0000 0.0106 0.8396 0.0399 0.0296 -0.0000 -0.0000 -0.0000 -0.0000 -0.0144 -0.0825 -0.0702 0.0637 -0.0197 -0.1266 -0.1519 0.1813 0.0000 -0.0000 0.0000 0.0000 -0.3261 0.2280 0.0970 -0.1442 -0.1152 -0.0477 131. (0.00065) RY*( 5) C 5 s( 5.68%)p 2.52( 14.30%)d14.09( 80.02%) 0.0000 0.0015 0.2147 -0.1019 -0.0183 0.0000 0.0000 0.0000 0.0000 -0.0098 0.1158 0.0684 -0.1592 -0.0222 0.0125 -0.1701 0.2644 -0.0000 0.0000 -0.0000 -0.0000 0.4820 -0.3788 -0.3154 0.0823 -0.5614 0.0542 132. (0.00038) RY*( 6) C 5 s( 0.00%)p 1.00( 4.80%)d19.82( 95.20%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0066 0.0559 0.2077 0.0416 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0511 -0.4347 0.8101 0.3226 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 133. (0.00031) RY*( 7) C 5 s( 41.71%)p 0.75( 31.42%)d 0.64( 26.86%) 0.0000 -0.0031 -0.0806 0.6398 -0.0352 -0.0000 -0.0000 -0.0000 -0.0000 0.0123 0.1003 0.2370 -0.1303 -0.0029 0.0360 -0.2043 0.4334 0.0000 -0.0000 0.0000 0.0000 -0.1617 -0.3341 -0.0205 -0.1230 0.2673 -0.2093 134. (0.00016) RY*( 8) C 5 s( 0.00%)p 1.00( 29.42%)d 2.40( 70.58%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0080 -0.3842 0.3338 -0.1875 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6328 -0.1734 0.1023 -0.5145 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 135. (0.00011) RY*( 9) C 5 s( 2.31%)p33.48( 77.28%)d 8.84( 20.41%) 0.0000 0.0024 -0.0971 0.1153 -0.0186 -0.0000 -0.0000 -0.0000 -0.0000 0.0164 0.1669 0.1462 0.2895 -0.0235 -0.0966 -0.6031 -0.5157 0.0000 -0.0000 0.0000 0.0000 -0.3149 -0.1341 -0.1364 0.0589 -0.2336 0.1018 136. (0.00007) RY*(10) C 5 s( 8.81%)p 1.85( 16.31%)d 8.50( 74.88%) 137. (0.00006) RY*(11) C 5 s( 19.55%)p 2.48( 48.50%)d 1.63( 31.94%) 138. (0.00003) RY*(12) C 5 s( 23.77%)p 2.32( 55.06%)d 0.89( 21.18%) 139. (0.00000) RY*(13) C 5 s( 8.89%)p 9.43( 83.82%)d 0.82( 7.29%) 140. (0.00000) RY*(14) C 5 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 141. (0.00000) RY*(15) C 5 s( 0.00%)p 1.00( 97.92%)d 0.02( 2.08%) 142. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 4.61%)d20.67( 95.39%) 143. (0.00000) RY*(17) C 5 s( 94.40%)p 0.03( 3.27%)d 0.02( 2.32%) 144. (0.00000) RY*(18) C 5 s( 6.67%)p 3.15( 20.98%)d10.85( 72.36%) 145. (0.00000) RY*(19) C 5 s( 0.00%)p 1.00( 78.27%)d 0.28( 21.73%) 146. (0.00000) RY*(20) C 5 s( 7.39%)p 0.26( 1.93%)d12.27( 90.67%) 147. (0.00001) RY*(21) C 5 s( 8.65%)p 4.94( 42.71%)d 5.63( 48.64%) 148. (0.00000) RY*(22) C 5 s( 0.27%)p22.62( 6.03%)d99.99( 93.70%) 149. (0.00724) RY*( 1) C 6 s( 1.91%)p47.77( 91.23%)d 3.59( 6.86%) 0.0000 0.0011 0.0839 0.1094 0.0099 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0339 -0.9535 -0.0274 -0.0349 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.1567 -0.1240 -0.0781 -0.1502 150. (0.00612) RY*( 2) C 6 s( 0.00%)p 1.00( 92.76%)d 0.08( 7.24%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0390 0.9613 -0.0303 -0.0334 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.2622 0.0602 0.0000 -0.0000 -0.0000 -0.0000 151. (0.00257) RY*( 3) C 6 s( 0.00%)p 1.00( 43.08%)d 1.32( 56.92%) 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0005 0.6559 0.0254 -0.0057 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0239 0.0260 0.7530 0.0292 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 152. (0.00077) RY*( 4) C 6 s( 50.52%)p 0.07( 3.52%)d 0.91( 45.96%) -0.0000 0.0292 0.6062 0.3700 0.0046 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0063 0.0952 0.1615 -0.0028 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0889 -0.0168 -0.6325 0.2266 153. (0.00069) RY*( 5) C 6 s( 0.00%)p 1.00( 23.39%)d 3.28( 76.61%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0032 -0.2034 0.3062 0.3143 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.8591 -0.1674 0.0000 -0.0000 0.0000 -0.0000 154. (0.00050) RY*( 6) C 6 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0081 -0.0191 -0.0102 0.0050 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6769 0.7351 -0.0297 -0.0055 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 155. (0.00042) RY*( 7) C 6 s( 9.66%)p 1.13( 10.88%)d 8.22( 79.46%) -0.0000 0.0196 -0.0943 0.2955 0.0012 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0122 0.2708 -0.1661 -0.0880 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6609 -0.4463 -0.1331 -0.3752 156. (0.00036) RY*( 8) C 6 s( 0.00%)p 1.00( 44.60%)d 1.24( 55.40%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0173 0.1693 0.6170 0.1909 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.3749 -0.6430 -0.0000 0.0000 0.0000 0.0000 157. (0.00015) RY*( 9) C 6 s( 45.18%)p 0.02( 1.05%)d 1.19( 53.76%) -0.0000 -0.0070 0.6537 -0.1490 0.0474 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0534 0.0269 0.0760 -0.0341 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.4488 0.1427 0.5448 0.1377 158. (0.00011) RY*(10) C 6 s( 30.19%)p 0.90( 27.25%)d 1.41( 42.56%) 0.0000 -0.0285 0.2668 0.4188 -0.2333 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0163 0.0365 -0.4016 0.3311 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.4275 -0.1674 0.3581 -0.2944 159. (0.00010) RY*(11) C 6 s( 0.00%)p 1.00( 81.54%)d 0.23( 18.46%) 160. (0.00004) RY*(12) C 6 s( 0.00%)p 1.00( 91.05%)d 0.10( 8.95%) 161. (0.00005) RY*(13) C 6 s( 50.03%)p 0.69( 34.74%)d 0.30( 15.23%) 162. (0.00004) RY*(14) C 6 s( 5.95%)p14.19( 84.37%)d 1.63( 9.68%) 163. (0.00000) RY*(15) C 6 s( 0.00%)p 1.00( 60.75%)d 0.65( 39.25%) 164. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 18.04%)d 4.54( 81.96%) 165. (0.00001) RY*(17) C 6 s( 5.21%)p 5.92( 30.83%)d12.27( 63.96%) 166. (0.00001) RY*(18) C 6 s( 0.00%)p 1.00( 48.26%)d 1.07( 51.74%) 167. (0.00000) RY*(19) C 6 s( 92.57%)p 0.06( 5.58%)d 0.02( 1.85%) 168. (0.00001) RY*(20) C 6 s( 8.95%)p 1.22( 10.90%)d 8.95( 80.15%) 169. (0.00000) RY*(21) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 170. (0.00000) RY*(22) C 6 s( 0.00%)p 1.00( 96.55%)d 0.04( 3.45%) 171. (0.00311) RY*( 1)Br 7 s( 0.00%)p 1.00( 29.19%)d 2.43( 70.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.5244 0.1207 0.0466 0.0115 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8164 0.2040 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 172. (0.00133) RY*( 2)Br 7 s( 0.00%)p 1.00( 74.12%)d 0.35( 25.88%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0107 0.8595 0.0226 -0.0313 0.0297 -0.0003 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.5050 -0.0612 -0.0008 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 173. (0.00073) RY*( 3)Br 7 s( 20.94%)p 3.05( 63.96%)d 0.72( 15.10%) 0.0000 0.0000 0.0000 -0.0124 -0.0084 0.4574 -0.0045 0.0007 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0593 0.7524 0.2621 -0.0124 -0.0340 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.1738 -0.1182 -0.0048 -0.0000 0.3188 -0.0699 0.0169 174. (0.00023) RY*( 4)Br 7 s( 62.98%)p 0.24( 15.16%)d 0.35( 21.86%) -0.0000 -0.0000 -0.0000 0.0109 0.7032 0.3676 0.0062 -0.0015 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0613 -0.3311 0.1845 0.0562 -0.0319 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.3804 -0.2120 -0.0103 0.0000 -0.1350 0.0975 0.0343 175. (0.00012) RY*( 5)Br 7 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 0.8074 0.5852 0.0754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 176. (0.00012) RY*( 6)Br 7 s( 0.00%)p 1.00( 73.54%)d 0.36( 26.46%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0089 -0.2875 0.7924 -0.1555 -0.0241 0.0008 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4705 0.2053 -0.0329 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 177. (0.00005) RY*( 7)Br 7 s( 12.99%)p 2.06( 26.71%)d 4.64( 60.30%) 178. (0.00002) RY*( 8)Br 7 s( 0.66%)p35.78( 23.63%)d99.99( 75.71%) 179. (0.00001) RY*( 9)Br 7 s( 1.07%)p85.41( 91.10%)d 7.35( 7.84%) 180. (0.00000) RY*(10)Br 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 181. (0.00000) RY*(11)Br 7 s( 98.41%)p 0.00( 0.34%)d 0.01( 1.25%) 182. (0.00000) RY*(12)Br 7 s( 99.32%)p 0.01( 0.66%)d 0.00( 0.01%) 183. (0.00000) RY*(13)Br 7 s( 0.00%)p 1.00( 99.11%)d 0.01( 0.89%) 184. (0.00000) RY*(14)Br 7 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 185. (0.00000) RY*(15)Br 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 186. (0.00000) RY*(16)Br 7 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 187. (0.00000) RY*(17)Br 7 s( 29.94%)p 2.12( 63.43%)d 0.22( 6.63%) 188. (0.00000) RY*(18)Br 7 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 189. (0.00000) RY*(19)Br 7 s( 0.42%)p99.99( 95.00%)d10.82( 4.58%) 190. (0.00000) RY*(20)Br 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 191. (0.00001) RY*(21)Br 7 s( 0.00%)p 1.00( 69.56%)d 0.44( 30.44%) 192. (0.00000) RY*(22)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 193. (0.00000) RY*(23)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 194. (0.00001) RY*(24)Br 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 195. (0.00000) RY*(25)Br 7 s( 0.00%)p 1.00( 1.27%)d77.86( 98.73%) 196. (0.00000) RY*(26)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 197. (0.00001) RY*(27)Br 7 s( 0.00%)p 1.00( 48.93%)d 1.04( 51.07%) 198. (0.00001) RY*(28)Br 7 s( 0.00%)p 1.00( 4.23%)d22.65( 95.77%) 199. (0.00000) RY*(29)Br 7 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 200. (0.00000) RY*(30)Br 7 s( 56.58%)p 0.26( 14.45%)d 0.51( 28.97%) 201. (0.00000) RY*(31)Br 7 s( 10.61%)p 0.20( 2.13%)d 8.23( 87.26%) 202. (0.00000) RY*(32)Br 7 s( 0.01%)p32.28( 0.43%)d99.99( 99.55%) 203. (0.00000) RY*(33)Br 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 204. (0.00000) RY*(34)Br 7 s( 5.30%)p 0.22( 1.15%)d17.64( 93.55%) 205. (0.00000) RY*(35)Br 7 s( 0.55%)p 4.03( 2.23%)d99.99( 97.22%) 206. (0.00082) RY*( 1) H 8 s( 99.00%)p 0.01( 1.00%) -0.0029 0.9949 -0.0051 0.0000 -0.0487 -0.0876 207. (0.00022) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 208. (0.00019) RY*( 3) H 8 s( 89.56%)p 0.12( 10.44%) 0.0054 0.0328 0.9458 0.0000 0.2795 0.1621 209. (0.00007) RY*( 4) H 8 s( 0.47%)p99.99( 99.53%) 210. (0.00003) RY*( 5) H 8 s( 11.01%)p 8.08( 88.99%) 211. (0.00056) RY*( 1) H 9 s( 99.03%)p 0.01( 0.97%) 0.0024 0.9951 0.0064 0.0000 0.0710 -0.0682 212. (0.00020) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 213. (0.00017) RY*( 3) H 9 s( 92.74%)p 0.08( 7.26%) 0.0045 -0.0293 0.9626 0.0000 0.2616 -0.0643 214. (0.00006) RY*( 4) H 9 s( 1.16%)p85.39( 98.84%) 215. (0.00004) RY*( 5) H 9 s( 7.11%)p13.06( 92.89%) 216. (0.00047) RY*( 1) H 10 s( 97.66%)p 0.02( 2.34%) 0.0034 0.9881 0.0160 0.0000 0.0000 -0.1530 217. (0.00021) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 218. (0.00017) RY*( 3) H 10 s( 93.31%)p 0.07( 6.69%) 0.0043 -0.0556 0.9643 0.0000 -0.0000 -0.2587 219. (0.00005) RY*( 4) H 10 s( 0.00%)p 1.00(100.00%) 220. (0.00003) RY*( 5) H 10 s( 9.08%)p10.02( 90.92%) 221. (0.00056) RY*( 1) H 11 s( 99.03%)p 0.01( 0.97%) 0.0024 0.9951 0.0064 0.0000 -0.0710 -0.0682 222. (0.00020) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 223. (0.00017) RY*( 3) H 11 s( 92.74%)p 0.08( 7.26%) 0.0045 -0.0293 0.9626 0.0000 -0.2616 -0.0643 224. (0.00006) RY*( 4) H 11 s( 1.16%)p85.39( 98.84%) 225. (0.00004) RY*( 5) H 11 s( 7.11%)p13.06( 92.89%) 226. (0.00082) RY*( 1) H 12 s( 99.00%)p 0.01( 1.00%) -0.0029 0.9949 -0.0051 0.0000 0.0487 -0.0876 227. (0.00022) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 228. (0.00019) RY*( 3) H 12 s( 89.56%)p 0.12( 10.44%) 0.0054 0.0328 0.9458 0.0000 -0.2795 0.1621 229. (0.00007) RY*( 4) H 12 s( 0.47%)p99.99( 99.53%) 230. (0.00003) RY*( 5) H 12 s( 11.01%)p 8.08( 88.99%) 231. (0.01793) BD*( 1) C 1 - C 2 ( 49.44%) 0.7032* C 1 s( 35.65%)p 1.80( 64.21%)d 0.00( 0.14%) 0.0003 -0.5969 0.0133 0.0050 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0229 -0.0419 0.0050 -0.0014 0.7997 -0.0145 -0.0116 0.0022 0.0000 -0.0000 -0.0000 -0.0000 0.0075 -0.0023 0.0121 -0.0091 -0.0331 -0.0021 ( 50.56%) -0.7110* C 2 s( 35.53%)p 1.81( 64.37%)d 0.00( 0.11%) -0.0001 -0.5959 0.0116 0.0009 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0274 -0.0407 -0.0048 -0.0017 -0.8004 0.0183 -0.0131 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0053 0.0011 0.0147 -0.0092 -0.0257 -0.0085 232. (0.02633) BD*( 1) C 1 - C 6 ( 50.24%) 0.7088* C 1 s( 35.44%)p 1.82( 64.42%)d 0.00( 0.13%) 0.0000 0.5951 -0.0157 0.0053 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6796 0.0043 -0.0117 0.0014 0.4248 -0.0422 -0.0021 -0.0015 -0.0000 0.0000 0.0000 0.0000 0.0168 0.0084 -0.0311 0.0032 -0.0014 -0.0028 ( 49.76%) -0.7054* C 6 s( 39.28%)p 1.54( 60.63%)d 0.00( 0.09%) 0.0000 0.6266 -0.0127 0.0022 0.0001 0.0000 0.0000 0.0000 0.0000 -0.7064 0.0242 -0.0056 -0.0009 -0.3261 -0.0133 -0.0044 -0.0055 0.0000 0.0000 0.0000 0.0000 0.0130 0.0121 -0.0186 -0.0076 0.0119 -0.0072 233. (0.38610) BD*( 2) C 1 - C 6 ( 52.79%) 0.7266* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9996 0.0080 0.0180 0.0013 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0193 0.0050 -0.0014 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 47.21%) -0.6871* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0013 -0.0163 0.0031 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0056 -0.0061 0.0020 -0.0125 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 234. (0.01453) BD*( 1) C 1 - H 12 ( 38.80%) 0.6229* C 1 s( 28.79%)p 2.47( 71.17%)d 0.00( 0.05%) -0.0004 0.5361 0.0223 0.0001 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.7311 -0.0093 -0.0007 0.0015 0.4205 0.0142 -0.0009 -0.0019 -0.0000 0.0000 0.0000 0.0000 -0.0132 -0.0090 -0.0140 -0.0028 -0.0046 -0.0011 ( 61.20%) -0.7823* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0012 0.0010 -0.0000 0.0174 -0.0096 235. (0.01585) BD*( 1) C 2 - C 3 ( 49.91%) 0.7065* C 2 s( 36.01%)p 1.77( 63.87%)d 0.00( 0.12%) -0.0000 -0.6000 0.0137 -0.0006 -0.0002 0.0000 0.0000 -0.0000 0.0000 -0.6761 -0.0050 -0.0125 -0.0014 0.4235 -0.0445 0.0016 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0125 0.0103 0.0296 -0.0016 -0.0012 0.0055 ( 50.09%) -0.7077* C 3 s( 35.61%)p 1.80( 64.27%)d 0.00( 0.11%) -0.0000 -0.5967 0.0121 0.0001 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.7058 -0.0376 -0.0074 0.0000 -0.3773 -0.0252 0.0101 -0.0021 -0.0000 -0.0000 -0.0000 -0.0000 0.0169 0.0088 0.0251 -0.0010 -0.0094 0.0080 236. (0.33139) BD*( 2) C 2 - C 3 ( 50.38%) 0.7098* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0158 -0.0155 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0161 0.0060 0.0022 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 49.62%) -0.7044* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0183 0.0156 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 -0.0050 0.0159 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 237. (0.01346) BD*( 1) C 2 - H 11 ( 39.46%) 0.6282* C 2 s( 28.33%)p 2.53( 71.62%)d 0.00( 0.05%) -0.0004 0.5319 0.0210 0.0003 -0.0002 -0.0000 -0.0000 0.0000 -0.0000 -0.7344 -0.0146 0.0016 0.0015 -0.4203 -0.0057 0.0012 0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0147 0.0089 -0.0099 -0.0067 -0.0019 -0.0032 ( 60.54%) -0.7781* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0010 -0.0000 0.0181 0.0105 238. (0.01585) BD*( 1) C 3 - C 4 ( 50.09%) 0.7077* C 3 s( 35.61%)p 1.80( 64.27%)d 0.00( 0.11%) 0.0000 0.5967 -0.0121 -0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.7058 -0.0376 -0.0074 0.0000 0.3773 0.0252 -0.0101 0.0021 0.0000 0.0000 0.0000 0.0000 0.0169 0.0088 -0.0251 0.0010 0.0094 -0.0080 ( 49.91%) -0.7065* C 4 s( 36.01%)p 1.77( 63.87%)d 0.00( 0.12%) 0.0000 0.6000 -0.0137 0.0006 0.0002 0.0000 0.0000 0.0000 0.0000 -0.6761 -0.0050 -0.0125 -0.0014 -0.4235 0.0445 -0.0016 0.0018 0.0000 0.0000 0.0000 0.0000 0.0125 0.0103 -0.0296 0.0016 0.0012 -0.0055 239. (0.01377) BD*( 1) C 3 - H 10 ( 39.49%) 0.6284* C 3 s( 28.65%)p 2.49( 71.31%)d 0.00( 0.04%) -0.0004 0.5349 0.0202 0.0002 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.8443 -0.0161 -0.0017 0.0021 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0022 0.0013 0.0177 0.0110 ( 60.51%) -0.7779* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 0.0011 -0.0000 0.0000 0.0207 240. (0.01793) BD*( 1) C 4 - C 5 ( 50.56%) 0.7110* C 4 s( 35.53%)p 1.81( 64.37%)d 0.00( 0.11%) 0.0001 0.5959 -0.0116 -0.0009 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0274 -0.0407 -0.0048 -0.0017 0.8004 -0.0183 0.0131 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0053 0.0011 -0.0147 0.0092 0.0257 0.0085 ( 49.44%) -0.7032* C 5 s( 35.65%)p 1.80( 64.21%)d 0.00( 0.14%) -0.0003 0.5969 -0.0133 -0.0050 0.0005 0.0000 0.0000 0.0000 0.0000 0.0229 -0.0419 0.0050 -0.0014 -0.7997 0.0145 0.0116 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0075 -0.0023 -0.0121 0.0091 0.0331 0.0021 241. (0.32618) BD*( 2) C 4 - C 5 ( 50.28%) 0.7091* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9995 0.0184 -0.0181 0.0025 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0100 -0.0010 0.0127 0.0065 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 ( 49.72%) -0.7051* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9995 0.0181 0.0177 0.0013 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0130 0.0005 -0.0124 -0.0055 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 242. (0.01346) BD*( 1) C 4 - H 9 ( 39.46%) 0.6282* C 4 s( 28.33%)p 2.53( 71.62%)d 0.00( 0.05%) 0.0004 -0.5319 -0.0210 -0.0003 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.7344 -0.0146 0.0016 0.0015 0.4203 0.0057 -0.0012 -0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0147 0.0089 0.0099 0.0067 0.0019 0.0032 ( 60.54%) -0.7781* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0010 -0.0000 0.0181 -0.0105 243. (0.02633) BD*( 1) C 5 - C 6 ( 50.24%) 0.7088* C 5 s( 35.44%)p 1.82( 64.42%)d 0.00( 0.13%) 0.0000 0.5951 -0.0157 0.0053 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.6796 -0.0043 0.0117 -0.0014 0.4248 -0.0422 -0.0021 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0168 -0.0084 -0.0311 0.0032 -0.0014 -0.0028 ( 49.76%) -0.7054* C 6 s( 39.28%)p 1.54( 60.63%)d 0.00( 0.09%) 0.0000 0.6266 -0.0127 0.0022 0.0001 0.0000 0.0000 0.0000 0.0000 0.7064 -0.0242 0.0056 0.0009 -0.3261 -0.0133 -0.0044 -0.0055 0.0000 0.0000 0.0000 0.0000 -0.0130 -0.0121 -0.0186 -0.0076 0.0119 -0.0072 244. (0.01453) BD*( 1) C 5 - H 8 ( 38.80%) 0.6229* C 5 s( 28.79%)p 2.47( 71.17%)d 0.00( 0.05%) 0.0004 -0.5361 -0.0223 -0.0001 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.7311 -0.0093 -0.0007 0.0015 -0.4205 -0.0142 0.0009 0.0019 -0.0000 -0.0000 -0.0000 -0.0000 -0.0132 -0.0090 0.0140 0.0028 0.0046 0.0011 ( 61.20%) -0.7823* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0012 -0.0010 -0.0000 0.0174 0.0096 245. (0.03701) BD*( 1) C 6 -Br 7 ( 50.63%) 0.7116* C 6 s( 21.26%)p 3.69( 78.33%)d 0.02( 0.41%) -0.0001 0.4600 0.0300 -0.0069 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.8846 0.0256 0.0095 -0.0072 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0144 0.0098 0.0618 -0.0031 ( 49.37%) -0.7026*Br 7 s( 13.46%)p 6.42( 86.38%)d 0.01( 0.16%) 0.0000 0.0000 0.0002 0.3638 -0.0480 0.0022 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0002 -0.9274 0.0614 -0.0029 -0.0017 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0010 0.0008 0.0002 0.0000 0.0371 -0.0146 0.0008 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 179.7 90.0 -- -- -- 1.4 90.0 1.7 2. BD ( 1) C 1 - C 6 60.7 90.0 -- -- -- 116.9 270.0 2.4 3. BD ( 2) C 1 - C 6 60.7 90.0 90.0 0.0 90.0 90.0 0.0 90.0 5. BD ( 1) C 2 - C 3 120.1 90.0 118.6 90.0 1.6 -- -- -- 6. BD ( 2) C 2 - C 3 120.1 90.0 90.0 0.0 90.0 90.0 0.0 90.0 8. BD ( 1) C 3 - C 4 59.9 90.0 -- -- -- 118.6 270.0 1.6 10. BD ( 1) C 4 - C 5 0.3 90.0 1.4 270.0 1.7 -- -- -- 11. BD ( 2) C 4 - C 5 0.3 90.0 90.0 0.0 90.0 90.0 0.0 90.0 13. BD ( 1) C 5 - C 6 60.7 270.0 -- -- -- 116.9 90.0 2.4 37. LP ( 2)Br 7 -- -- 90.0 90.0 -- -- -- -- 38. LP ( 3)Br 7 -- -- 90.0 0.0 -- -- -- -- 233. BD*( 2) C 1 - C 6 60.7 90.0 90.0 0.0 90.0 90.0 0.0 90.0 236. BD*( 2) C 2 - C 3 120.1 90.0 90.0 0.0 90.0 90.0 0.0 90.0 241. BD*( 2) C 4 - C 5 0.3 90.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 83. RY*( 1) C 3 1.28 1.99 0.045 1. BD ( 1) C 1 - C 2 / 84. RY*( 2) C 3 1.39 2.13 0.049 1. BD ( 1) C 1 - C 2 /149. RY*( 1) C 6 0.84 1.71 0.034 1. BD ( 1) C 1 - C 2 /150. RY*( 2) C 6 1.17 1.40 0.036 1. BD ( 1) C 1 - C 2 /232. BD*( 1) C 1 - C 6 4.02 1.26 0.064 1. BD ( 1) C 1 - C 2 /234. BD*( 1) C 1 - H 12 1.11 1.13 0.032 1. BD ( 1) C 1 - C 2 /235. BD*( 1) C 2 - C 3 2.60 1.27 0.051 1. BD ( 1) C 1 - C 2 /237. BD*( 1) C 2 - H 11 0.92 1.13 0.029 1. BD ( 1) C 1 - C 2 /239. BD*( 1) C 3 - H 10 2.36 1.14 0.046 1. BD ( 1) C 1 - C 2 /245. BD*( 1) C 6 -Br 7 5.80 0.79 0.060 2. BD ( 1) C 1 - C 6 / 61. RY*( 1) C 2 1.44 1.97 0.048 2. BD ( 1) C 1 - C 6 / 62. RY*( 2) C 2 1.26 2.15 0.047 2. BD ( 1) C 1 - C 6 /127. RY*( 1) C 5 2.02 1.88 0.055 2. BD ( 1) C 1 - C 6 /128. RY*( 2) C 5 0.66 1.75 0.030 2. BD ( 1) C 1 - C 6 /231. BD*( 1) C 1 - C 2 3.13 1.29 0.057 2. BD ( 1) C 1 - C 6 /234. BD*( 1) C 1 - H 12 1.46 1.16 0.037 2. BD ( 1) C 1 - C 6 /237. BD*( 1) C 2 - H 11 2.03 1.16 0.043 2. BD ( 1) C 1 - C 6 /243. BD*( 1) C 5 - C 6 3.27 1.29 0.058 2. BD ( 1) C 1 - C 6 /244. BD*( 1) C 5 - H 8 2.33 1.16 0.046 3. BD ( 2) C 1 - C 6 /129. RY*( 3) C 5 2.15 0.85 0.042 3. BD ( 2) C 1 - C 6 /171. RY*( 1)Br 7 1.47 0.88 0.035 3. BD ( 2) C 1 - C 6 /236. BD*( 2) C 2 - C 3 18.56 0.30 0.066 3. BD ( 2) C 1 - C 6 /241. BD*( 2) C 4 - C 5 19.57 0.30 0.068 4. BD ( 1) C 1 - H 12 / 61. RY*( 1) C 2 1.33 1.77 0.043 4. BD ( 1) C 1 - H 12 / 62. RY*( 2) C 2 0.51 1.94 0.028 4. BD ( 1) C 1 - H 12 / 65. RY*( 5) C 2 0.61 2.11 0.032 4. BD ( 1) C 1 - H 12 /149. RY*( 1) C 6 1.41 1.53 0.042 4. BD ( 1) C 1 - H 12 /153. RY*( 5) C 6 0.55 2.28 0.032 4. BD ( 1) C 1 - H 12 /231. BD*( 1) C 1 - C 2 0.76 1.09 0.026 4. BD ( 1) C 1 - H 12 /232. BD*( 1) C 1 - C 6 1.17 1.08 0.032 4. BD ( 1) C 1 - H 12 /235. BD*( 1) C 2 - C 3 3.59 1.09 0.056 4. BD ( 1) C 1 - H 12 /237. BD*( 1) C 2 - H 11 0.50 0.95 0.020 4. BD ( 1) C 1 - H 12 /243. BD*( 1) C 5 - C 6 4.54 1.08 0.063 5. BD ( 1) C 2 - C 3 / 39. RY*( 1) C 1 0.56 1.85 0.029 5. BD ( 1) C 2 - C 3 / 40. RY*( 2) C 1 2.33 1.73 0.057 5. BD ( 1) C 2 - C 3 /105. RY*( 1) C 4 1.36 1.95 0.046 5. BD ( 1) C 2 - C 3 /106. RY*( 2) C 4 1.24 2.12 0.046 5. BD ( 1) C 2 - C 3 /231. BD*( 1) C 1 - C 2 2.68 1.27 0.052 5. BD ( 1) C 2 - C 3 /234. BD*( 1) C 1 - H 12 2.45 1.13 0.047 5. BD ( 1) C 2 - C 3 /237. BD*( 1) C 2 - H 11 1.02 1.13 0.030 5. BD ( 1) C 2 - C 3 /238. BD*( 1) C 3 - C 4 2.75 1.27 0.053 5. BD ( 1) C 2 - C 3 /239. BD*( 1) C 3 - H 10 0.99 1.14 0.030 5. BD ( 1) C 2 - C 3 /242. BD*( 1) C 4 - H 9 2.55 1.13 0.048 6. BD ( 2) C 2 - C 3 /107. RY*( 3) C 4 1.47 0.74 0.032 6. BD ( 2) C 2 - C 3 /233. BD*( 2) C 1 - C 6 21.48 0.27 0.069 6. BD ( 2) C 2 - C 3 /241. BD*( 2) C 4 - C 5 20.98 0.28 0.069 7. BD ( 1) C 2 - H 11 / 39. RY*( 1) C 1 1.41 1.67 0.043 7. BD ( 1) C 2 - H 11 / 83. RY*( 1) C 3 1.46 1.81 0.046 7. BD ( 1) C 2 - H 11 /231. BD*( 1) C 1 - C 2 0.56 1.08 0.022 7. BD ( 1) C 2 - H 11 /232. BD*( 1) C 1 - C 6 3.73 1.08 0.057 7. BD ( 1) C 2 - H 11 /235. BD*( 1) C 2 - C 3 0.59 1.09 0.023 7. BD ( 1) C 2 - H 11 /238. BD*( 1) C 3 - C 4 3.75 1.09 0.057 8. BD ( 1) C 3 - C 4 / 61. RY*( 1) C 2 1.36 1.95 0.046 8. BD ( 1) C 3 - C 4 / 62. RY*( 2) C 2 1.24 2.12 0.046 8. BD ( 1) C 3 - C 4 /127. RY*( 1) C 5 0.56 1.85 0.029 8. BD ( 1) C 3 - C 4 /128. RY*( 2) C 5 2.33 1.73 0.057 8. BD ( 1) C 3 - C 4 /235. BD*( 1) C 2 - C 3 2.75 1.27 0.053 8. BD ( 1) C 3 - C 4 /237. BD*( 1) C 2 - H 11 2.55 1.13 0.048 8. BD ( 1) C 3 - C 4 /239. BD*( 1) C 3 - H 10 0.99 1.14 0.030 8. BD ( 1) C 3 - C 4 /240. BD*( 1) C 4 - C 5 2.68 1.27 0.052 8. BD ( 1) C 3 - C 4 /242. BD*( 1) C 4 - H 9 1.02 1.13 0.030 8. BD ( 1) C 3 - C 4 /244. BD*( 1) C 5 - H 8 2.45 1.13 0.047 9. BD ( 1) C 3 - H 10 / 61. RY*( 1) C 2 1.51 1.76 0.046 9. BD ( 1) C 3 - H 10 /105. RY*( 1) C 4 1.51 1.76 0.046 9. BD ( 1) C 3 - H 10 /231. BD*( 1) C 1 - C 2 3.83 1.08 0.058 9. BD ( 1) C 3 - H 10 /235. BD*( 1) C 2 - C 3 0.63 1.09 0.023 9. BD ( 1) C 3 - H 10 /238. BD*( 1) C 3 - C 4 0.63 1.09 0.023 9. BD ( 1) C 3 - H 10 /240. BD*( 1) C 4 - C 5 3.83 1.08 0.058 10. BD ( 1) C 4 - C 5 / 83. RY*( 1) C 3 1.28 1.99 0.045 10. BD ( 1) C 4 - C 5 / 84. RY*( 2) C 3 1.39 2.13 0.049 10. BD ( 1) C 4 - C 5 /149. RY*( 1) C 6 0.84 1.71 0.034 10. BD ( 1) C 4 - C 5 /150. RY*( 2) C 6 1.17 1.40 0.036 10. BD ( 1) C 4 - C 5 /238. BD*( 1) C 3 - C 4 2.60 1.27 0.051 10. BD ( 1) C 4 - C 5 /239. BD*( 1) C 3 - H 10 2.36 1.14 0.046 10. BD ( 1) C 4 - C 5 /242. BD*( 1) C 4 - H 9 0.92 1.13 0.029 10. BD ( 1) C 4 - C 5 /243. BD*( 1) C 5 - C 6 4.02 1.26 0.064 10. BD ( 1) C 4 - C 5 /244. BD*( 1) C 5 - H 8 1.11 1.13 0.032 10. BD ( 1) C 4 - C 5 /245. BD*( 1) C 6 -Br 7 5.80 0.79 0.060 11. BD ( 2) C 4 - C 5 / 85. RY*( 3) C 3 1.13 0.70 0.028 11. BD ( 2) C 4 - C 5 /151. RY*( 3) C 6 0.72 1.04 0.027 11. BD ( 2) C 4 - C 5 /233. BD*( 2) C 1 - C 6 21.14 0.27 0.068 11. BD ( 2) C 4 - C 5 /236. BD*( 2) C 2 - C 3 19.85 0.28 0.067 12. BD ( 1) C 4 - H 9 / 83. RY*( 1) C 3 1.46 1.81 0.046 12. BD ( 1) C 4 - H 9 /127. RY*( 1) C 5 1.41 1.67 0.043 12. BD ( 1) C 4 - H 9 /235. BD*( 1) C 2 - C 3 3.75 1.09 0.057 12. BD ( 1) C 4 - H 9 /238. BD*( 1) C 3 - C 4 0.59 1.09 0.023 12. BD ( 1) C 4 - H 9 /240. BD*( 1) C 4 - C 5 0.56 1.08 0.022 12. BD ( 1) C 4 - H 9 /243. BD*( 1) C 5 - C 6 3.73 1.08 0.057 13. BD ( 1) C 5 - C 6 / 39. RY*( 1) C 1 2.02 1.88 0.055 13. BD ( 1) C 5 - C 6 / 40. RY*( 2) C 1 0.66 1.75 0.030 13. BD ( 1) C 5 - C 6 /105. RY*( 1) C 4 1.44 1.97 0.048 13. BD ( 1) C 5 - C 6 /106. RY*( 2) C 4 1.26 2.15 0.047 13. BD ( 1) C 5 - C 6 /232. BD*( 1) C 1 - C 6 3.27 1.29 0.058 13. BD ( 1) C 5 - C 6 /234. BD*( 1) C 1 - H 12 2.33 1.16 0.046 13. BD ( 1) C 5 - C 6 /240. BD*( 1) C 4 - C 5 3.13 1.29 0.057 13. BD ( 1) C 5 - C 6 /242. BD*( 1) C 4 - H 9 2.03 1.16 0.043 13. BD ( 1) C 5 - C 6 /244. BD*( 1) C 5 - H 8 1.46 1.16 0.037 14. BD ( 1) C 5 - H 8 /105. RY*( 1) C 4 1.33 1.77 0.043 14. BD ( 1) C 5 - H 8 /106. RY*( 2) C 4 0.51 1.94 0.028 14. BD ( 1) C 5 - H 8 /109. RY*( 5) C 4 0.61 2.11 0.032 14. BD ( 1) C 5 - H 8 /149. RY*( 1) C 6 1.41 1.53 0.042 14. BD ( 1) C 5 - H 8 /153. RY*( 5) C 6 0.55 2.28 0.032 14. BD ( 1) C 5 - H 8 /232. BD*( 1) C 1 - C 6 4.54 1.08 0.063 14. BD ( 1) C 5 - H 8 /238. BD*( 1) C 3 - C 4 3.59 1.09 0.056 14. BD ( 1) C 5 - H 8 /240. BD*( 1) C 4 - C 5 0.76 1.09 0.026 14. BD ( 1) C 5 - H 8 /242. BD*( 1) C 4 - H 9 0.50 0.95 0.020 14. BD ( 1) C 5 - H 8 /243. BD*( 1) C 5 - C 6 1.17 1.08 0.032 15. BD ( 1) C 6 -Br 7 / 39. RY*( 1) C 1 0.84 1.79 0.035 15. BD ( 1) C 6 -Br 7 /127. RY*( 1) C 5 0.84 1.79 0.035 15. BD ( 1) C 6 -Br 7 /231. BD*( 1) C 1 - C 2 2.78 1.20 0.052 15. BD ( 1) C 6 -Br 7 /240. BD*( 1) C 4 - C 5 2.78 1.20 0.052 16. CR ( 1) C 1 / 62. RY*( 2) C 2 1.47 11.45 0.116 16. CR ( 1) C 1 /149. RY*( 1) C 6 0.52 11.04 0.068 16. CR ( 1) C 1 /150. RY*( 2) C 6 2.49 10.73 0.146 16. CR ( 1) C 1 /235. BD*( 1) C 2 - C 3 0.73 10.60 0.079 16. CR ( 1) C 1 /243. BD*( 1) C 5 - C 6 1.00 10.59 0.092 16. CR ( 1) C 1 /245. BD*( 1) C 6 -Br 7 1.05 10.12 0.093 17. CR ( 1) C 2 / 39. RY*( 1) C 1 0.51 11.19 0.068 17. CR ( 1) C 2 / 40. RY*( 2) C 1 1.08 11.06 0.097 17. CR ( 1) C 2 / 42. RY*( 4) C 1 0.51 11.31 0.068 17. CR ( 1) C 2 / 84. RY*( 2) C 3 1.48 11.46 0.116 17. CR ( 1) C 2 /232. BD*( 1) C 1 - C 6 0.75 10.60 0.080 17. CR ( 1) C 2 /238. BD*( 1) C 3 - C 4 0.70 10.61 0.077 18. CR ( 1) C 3 / 62. RY*( 2) C 2 1.44 11.45 0.115 18. CR ( 1) C 3 /106. RY*( 2) C 4 1.44 11.45 0.115 18. CR ( 1) C 3 /231. BD*( 1) C 1 - C 2 0.71 10.60 0.078 18. CR ( 1) C 3 /240. BD*( 1) C 4 - C 5 0.71 10.60 0.078 19. CR ( 1) C 4 / 84. RY*( 2) C 3 1.48 11.46 0.116 19. CR ( 1) C 4 /127. RY*( 1) C 5 0.51 11.19 0.068 19. CR ( 1) C 4 /128. RY*( 2) C 5 1.08 11.06 0.097 19. CR ( 1) C 4 /130. RY*( 4) C 5 0.51 11.31 0.068 19. CR ( 1) C 4 /235. BD*( 1) C 2 - C 3 0.70 10.61 0.077 19. CR ( 1) C 4 /243. BD*( 1) C 5 - C 6 0.75 10.60 0.080 20. CR ( 1) C 5 /106. RY*( 2) C 4 1.47 11.45 0.116 20. CR ( 1) C 5 /149. RY*( 1) C 6 0.52 11.04 0.068 20. CR ( 1) C 5 /150. RY*( 2) C 6 2.49 10.73 0.146 20. CR ( 1) C 5 /232. BD*( 1) C 1 - C 6 1.00 10.59 0.092 20. CR ( 1) C 5 /238. BD*( 1) C 3 - C 4 0.73 10.60 0.079 20. CR ( 1) C 5 /245. BD*( 1) C 6 -Br 7 1.05 10.12 0.093 21. CR ( 1) C 6 / 40. RY*( 2) C 1 1.93 11.12 0.131 21. CR ( 1) C 6 /128. RY*( 2) C 5 1.93 11.12 0.131 21. CR ( 1) C 6 /231. BD*( 1) C 1 - C 2 0.65 10.66 0.075 21. CR ( 1) C 6 /232. BD*( 1) C 1 - C 6 0.61 10.66 0.072 21. CR ( 1) C 6 /240. BD*( 1) C 4 - C 5 0.65 10.66 0.075 21. CR ( 1) C 6 /243. BD*( 1) C 5 - C 6 0.61 10.66 0.072 21. CR ( 1) C 6 /245. BD*( 1) C 6 -Br 7 2.59 10.18 0.146 24. CR ( 3)Br 7 /149. RY*( 1) C 6 1.69 12.55 0.130 24. CR ( 3)Br 7 /232. BD*( 1) C 1 - C 6 0.82 12.10 0.090 24. CR ( 3)Br 7 /243. BD*( 1) C 5 - C 6 0.82 12.10 0.090 36. LP ( 1)Br 7 /149. RY*( 1) C 6 2.35 1.99 0.061 36. LP ( 1)Br 7 /232. BD*( 1) C 1 - C 6 1.57 1.55 0.044 36. LP ( 1)Br 7 /243. BD*( 1) C 5 - C 6 1.57 1.55 0.044 37. LP ( 2)Br 7 /150. RY*( 2) C 6 0.77 0.99 0.025 37. LP ( 2)Br 7 /232. BD*( 1) C 1 - C 6 3.26 0.85 0.047 37. LP ( 2)Br 7 /243. BD*( 1) C 5 - C 6 3.26 0.85 0.047 38. LP ( 3)Br 7 /151. RY*( 3) C 6 0.62 1.07 0.023 38. LP ( 3)Br 7 /233. BD*( 2) C 1 - C 6 9.60 0.30 0.053 233. BD*( 2) C 1 - C 6 / 41. RY*( 3) C 1 3.35 0.67 0.096 233. BD*( 2) C 1 - C 6 / 56. RY*( 18) C 1 0.57 0.46 0.033 233. BD*( 2) C 1 - C 6 /129. RY*( 3) C 5 0.84 0.57 0.044 233. BD*( 2) C 1 - C 6 /151. RY*( 3) C 6 1.20 0.77 0.061 233. BD*( 2) C 1 - C 6 /236. BD*( 2) C 2 - C 3 241.44 0.01 0.084 233. BD*( 2) C 1 - C 6 /241. BD*( 2) C 4 - C 5 250.58 0.01 0.081 236. BD*( 2) C 2 - C 3 / 63. RY*( 3) C 2 2.18 0.57 0.077 236. BD*( 2) C 2 - C 3 / 75. RY*( 15) C 2 0.82 0.40 0.040 236. BD*( 2) C 2 - C 3 / 85. RY*( 3) C 3 2.64 0.42 0.073 236. BD*( 2) C 2 - C 3 /101. RY*( 19) C 3 0.58 0.35 0.031 241. BD*( 2) C 4 - C 5 /107. RY*( 3) C 4 1.64 0.46 0.061 241. BD*( 2) C 4 - C 5 /129. RY*( 3) C 5 1.26 0.56 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H5Br) 1. BD ( 1) C 1 - C 2 1.96932 -0.71027 245(v),232(g),235(g),239(v) 84(v),83(v),150(v),234(g) 237(g),149(v) 2. BD ( 1) C 1 - C 6 1.97965 -0.73867 243(g),231(g),244(v),237(v) 127(v),234(g),61(v),62(v) 128(v) 3. BD ( 2) C 1 - C 6 1.68160 -0.27867 241(v),236(v),129(v),171(v) 4. BD ( 1) C 1 - H 12 1.97762 -0.53025 243(v),235(v),149(v),61(v) 232(g),231(g),65(v),153(v) 62(v) 5. BD ( 1) C 2 - C 3 1.97920 -0.71124 238(g),231(g),242(v),234(v) 40(v),105(v),106(v),237(g) 239(g),39(v) 6. BD ( 2) C 2 - C 3 1.65965 -0.26338 233(v),241(v),107(v) 7. BD ( 1) C 2 - H 11 1.97842 -0.52784 238(v),232(v),83(v),39(v) 235(g),231(g) 8. BD ( 1) C 3 - C 4 1.97920 -0.71124 235(g),240(g),237(v),244(v) 128(v),61(v),62(v),242(g) 239(g),127(v) 9. BD ( 1) C 3 - H 10 1.97926 -0.52709 231(v),240(v),61(v),105(v) 235(g),238(g) 10. BD ( 1) C 4 - C 5 1.96932 -0.71027 245(v),243(g),238(g),239(v) 84(v),83(v),150(v),244(g) 242(g),149(v) 11. BD ( 2) C 4 - C 5 1.66211 -0.26477 233(v),236(v),85(v),151(v) 12. BD ( 1) C 4 - H 9 1.97842 -0.52784 235(v),243(v),83(v),127(v) 238(g),240(g) 13. BD ( 1) C 5 - C 6 1.97965 -0.73867 232(g),240(g),234(v),242(v) 39(v),244(g),105(v),106(v) 40(v) 14. BD ( 1) C 5 - H 8 1.97762 -0.53025 232(v),238(v),149(v),105(v) 243(g),240(g),109(v),153(v) 106(v) 15. BD ( 1) C 6 -Br 7 1.98408 -0.64854 231(v),240(v),39(v),127(v) 16. CR ( 1) C 1 1.99894 -10.04084 150(v),62(v),245(v),243(v) 235(v),149(v) 17. CR ( 1) C 2 1.99915 -10.04520 84(v),40(v),232(v),238(v) 39(v),42(v) 18. CR ( 1) C 3 1.99915 -10.04168 62(v),106(v),231(v),240(v) 19. CR ( 1) C 4 1.99915 -10.04520 84(v),128(v),243(v),235(v) 127(v),130(v) 20. CR ( 1) C 5 1.99894 -10.04084 150(v),106(v),245(v),232(v) 238(v),149(v) 21. CR ( 1) C 6 1.99858 -10.10601 245(g),40(v),128(v),231(v) 240(v),232(g),243(g) 22. CR ( 1)Br 7 2.00000 -481.31403 23. CR ( 2)Br 7 2.00000 -60.72427 24. CR ( 3)Br 7 1.99977 -11.55151 149(v),232(v),243(v) 25. CR ( 4)Br 7 2.00000 -56.04491 26. CR ( 5)Br 7 1.99999 -6.74874 27. CR ( 6)Br 7 2.00000 -56.04482 28. CR ( 7)Br 7 1.99999 -6.74850 29. CR ( 8)Br 7 2.00000 -56.04864 30. CR ( 9)Br 7 1.99985 -6.75777 31. CR ( 10)Br 7 1.99999 -2.62020 32. CR ( 11)Br 7 1.99994 -2.63020 33. CR ( 12)Br 7 1.99992 -2.62999 34. CR ( 13)Br 7 1.99998 -2.62020 35. CR ( 14)Br 7 1.99967 -2.63321 36. LP ( 1)Br 7 1.99346 -0.99200 149(v),232(v),243(v) 37. LP ( 2)Br 7 1.97651 -0.29933 232(v),243(v),150(v) 38. LP ( 3)Br 7 1.93864 -0.29819 233(v),151(v) 39. RY*( 1) C 1 0.00657 1.14133 40. RY*( 2) C 1 0.00287 1.01573 41. RY*( 3) C 1 0.00119 0.67119 42. RY*( 4) C 1 0.00094 1.26329 43. RY*( 5) C 1 0.00065 1.70050 44. RY*( 6) C 1 0.00036 2.22587 45. RY*( 7) C 1 0.00031 1.95183 46. RY*( 8) C 1 0.00015 1.41163 47. RY*( 9) C 1 0.00011 2.31049 48. RY*( 10) C 1 0.00007 1.88796 49. RY*( 11) C 1 0.00006 2.52341 50. RY*( 12) C 1 0.00002 2.60215 51. RY*( 13) C 1 0.00002 2.14163 52. RY*( 14) C 1 0.00000 2.58728 53. RY*( 15) C 1 0.00000 2.81984 54. RY*( 16) C 1 0.00000 2.07537 55. RY*( 17) C 1 0.00000 20.06808 56. RY*( 18) C 1 0.00000 0.46078 57. RY*( 19) C 1 0.00000 3.05902 58. RY*( 20) C 1 0.00000 3.29052 59. RY*( 21) C 1 0.00001 1.06324 60. RY*( 22) C 1 0.00000 3.34616 61. RY*( 1) C 2 0.00658 1.23488 62. RY*( 2) C 2 0.00223 1.41164 63. RY*( 3) C 2 0.00078 0.58696 64. RY*( 4) C 2 0.00074 1.60822 65. RY*( 5) C 2 0.00066 1.58143 66. RY*( 6) C 2 0.00039 2.66441 67. RY*( 7) C 2 0.00022 1.64853 68. RY*( 8) C 2 0.00012 1.62064 69. RY*( 9) C 2 0.00007 2.69098 70. RY*( 10) C 2 0.00004 3.26893 71. RY*( 11) C 2 0.00005 2.08796 72. RY*( 12) C 2 0.00001 2.30121 73. RY*( 13) C 2 0.00001 3.39189 74. RY*( 14) C 2 0.00000 2.65479 75. RY*( 15) C 2 0.00000 0.41459 76. RY*( 16) C 2 0.00000 2.11168 77. RY*( 17) C 2 0.00001 1.03972 78. RY*( 18) C 2 0.00000 2.80404 79. RY*( 19) C 2 0.00000 19.28726 80. RY*( 20) C 2 0.00000 3.40240 81. RY*( 21) C 2 0.00000 1.56354 82. RY*( 22) C 2 0.00000 2.17769 83. RY*( 1) C 3 0.00614 1.27735 84. RY*( 2) C 3 0.00226 1.41539 85. RY*( 3) C 3 0.00093 0.43959 86. RY*( 4) C 3 0.00072 1.32395 87. RY*( 5) C 3 0.00070 1.97757 88. RY*( 6) C 3 0.00035 3.07890 89. RY*( 7) C 3 0.00024 1.86676 90. RY*( 8) C 3 0.00013 1.34759 91. RY*( 9) C 3 0.00008 2.28231 92. RY*( 10) C 3 0.00006 1.65978 93. RY*( 11) C 3 0.00002 3.09793 94. RY*( 12) C 3 0.00000 3.07533 95. RY*( 13) C 3 0.00000 20.33229 96. RY*( 14) C 3 0.00001 1.06019 97. RY*( 15) C 3 0.00000 1.26659 98. RY*( 16) C 3 0.00000 2.97047 99. RY*( 17) C 3 0.00000 2.77341 100. RY*( 18) C 3 0.00000 2.01593 101. RY*( 19) C 3 0.00000 0.36563 102. RY*( 20) C 3 0.00001 3.39934 103. RY*( 21) C 3 0.00000 1.37976 104. RY*( 22) C 3 0.00000 3.26703 105. RY*( 1) C 4 0.00658 1.23488 106. RY*( 2) C 4 0.00223 1.41164 107. RY*( 3) C 4 0.00074 0.48053 108. RY*( 4) C 4 0.00074 1.60822 109. RY*( 5) C 4 0.00066 1.58143 110. RY*( 6) C 4 0.00040 2.77210 111. RY*( 7) C 4 0.00022 1.64853 112. RY*( 8) C 4 0.00012 1.62064 113. RY*( 9) C 4 0.00007 2.69098 114. RY*( 10) C 4 0.00004 3.26893 115. RY*( 11) C 4 0.00005 2.08796 116. RY*( 12) C 4 0.00001 2.30121 117. RY*( 13) C 4 0.00001 3.39189 118. RY*( 14) C 4 0.00000 2.62104 119. RY*( 15) C 4 0.00000 0.41475 120. RY*( 16) C 4 0.00000 2.11912 121. RY*( 17) C 4 0.00001 1.06266 122. RY*( 18) C 4 0.00000 2.80620 123. RY*( 19) C 4 0.00000 19.28726 124. RY*( 20) C 4 0.00000 3.40240 125. RY*( 21) C 4 0.00000 1.56354 126. RY*( 22) C 4 0.00000 2.17769 127. RY*( 1) C 5 0.00657 1.14133 128. RY*( 2) C 5 0.00287 1.01573 129. RY*( 3) C 5 0.00105 0.57486 130. RY*( 4) C 5 0.00094 1.26329 131. RY*( 5) C 5 0.00065 1.70050 132. RY*( 6) C 5 0.00038 2.42297 133. RY*( 7) C 5 0.00031 1.95183 134. RY*( 8) C 5 0.00016 1.31248 135. RY*( 9) C 5 0.00011 2.31049 136. RY*( 10) C 5 0.00007 1.88796 137. RY*( 11) C 5 0.00006 2.52341 138. RY*( 12) C 5 0.00003 1.13161 139. RY*( 13) C 5 0.00000 3.01698 140. RY*( 14) C 5 0.00000 2.58477 141. RY*( 15) C 5 0.00000 2.81983 142. RY*( 16) C 5 0.00000 2.08571 143. RY*( 17) C 5 0.00000 20.60428 144. RY*( 18) C 5 0.00000 2.90268 145. RY*( 19) C 5 0.00000 0.45272 146. RY*( 20) C 5 0.00000 3.26741 147. RY*( 21) C 5 0.00001 1.12076 148. RY*( 22) C 5 0.00000 3.52708 149. RY*( 1) C 6 0.00724 0.99583 150. RY*( 2) C 6 0.00612 0.68996 151. RY*( 3) C 6 0.00257 0.77137 152. RY*( 4) C 6 0.00077 1.05887 153. RY*( 5) C 6 0.00069 1.75311 154. RY*( 6) C 6 0.00050 2.61458 155. RY*( 7) C 6 0.00042 2.17270 156. RY*( 8) C 6 0.00036 2.22135 157. RY*( 9) C 6 0.00015 1.47893 158. RY*( 10) C 6 0.00011 3.46183 159. RY*( 11) C 6 0.00010 0.84135 160. RY*( 12) C 6 0.00004 3.16492 161. RY*( 13) C 6 0.00005 0.90474 162. RY*( 14) C 6 0.00004 3.72921 163. RY*( 15) C 6 0.00000 0.80455 164. RY*( 16) C 6 0.00000 2.72260 165. RY*( 17) C 6 0.00001 2.58209 166. RY*( 18) C 6 0.00001 2.26503 167. RY*( 19) C 6 0.00000 20.43159 168. RY*( 20) C 6 0.00001 2.98976 169. RY*( 21) C 6 0.00000 1.82644 170. RY*( 22) C 6 0.00000 2.74176 171. RY*( 1)Br 7 0.00311 0.59804 172. RY*( 2)Br 7 0.00133 0.63813 173. RY*( 3)Br 7 0.00073 0.55577 174. RY*( 4)Br 7 0.00023 0.70591 175. RY*( 5)Br 7 0.00012 0.40879 176. RY*( 6)Br 7 0.00012 0.54491 177. RY*( 7)Br 7 0.00005 1.05941 178. RY*( 8)Br 7 0.00002 1.56963 179. RY*( 9)Br 7 0.00001 2.71924 180. RY*( 10)Br 7 0.00000 285.07875 181. RY*( 11)Br 7 0.00000 14.86122 182. RY*( 12)Br 7 0.00000 104.73653 183. RY*( 13)Br 7 0.00000 2.07851 184. RY*( 14)Br 7 0.00000 12.03734 185. RY*( 15)Br 7 0.00000 285.07706 186. RY*( 16)Br 7 0.00000 954.92517 187. RY*( 17)Br 7 0.00000 0.50112 188. RY*( 18)Br 7 0.00000 12.05459 189. RY*( 19)Br 7 0.00000 11.86119 190. RY*( 20)Br 7 0.00000 285.07013 191. RY*( 21)Br 7 0.00001 0.60378 192. RY*( 22)Br 7 0.00000 1.81232 193. RY*( 23)Br 7 0.00000 6.16225 194. RY*( 24)Br 7 0.00001 0.44224 195. RY*( 25)Br 7 0.00000 1.73250 196. RY*( 26)Br 7 0.00000 6.22834 197. RY*( 27)Br 7 0.00001 0.79469 198. RY*( 28)Br 7 0.00001 1.74245 199. RY*( 29)Br 7 0.00000 6.33430 200. RY*( 30)Br 7 0.00000 0.80852 201. RY*( 31)Br 7 0.00000 1.69350 202. RY*( 32)Br 7 0.00000 6.19854 203. RY*( 33)Br 7 0.00000 1.84352 204. RY*( 34)Br 7 0.00000 2.09912 205. RY*( 35)Br 7 0.00000 5.95950 206. RY*( 1) H 8 0.00082 1.11529 207. RY*( 2) H 8 0.00022 1.90143 208. RY*( 3) H 8 0.00019 2.16189 209. RY*( 4) H 8 0.00007 2.53433 210. RY*( 5) H 8 0.00003 2.60666 211. RY*( 1) H 9 0.00056 1.05621 212. RY*( 2) H 9 0.00020 1.90230 213. RY*( 3) H 9 0.00017 2.15230 214. RY*( 4) H 9 0.00006 2.53174 215. RY*( 5) H 9 0.00004 2.66072 216. RY*( 1) H 10 0.00047 1.15557 217. RY*( 2) H 10 0.00021 1.90818 218. RY*( 3) H 10 0.00017 2.14642 219. RY*( 4) H 10 0.00005 2.54004 220. RY*( 5) H 10 0.00003 2.60398 221. RY*( 1) H 11 0.00056 1.05621 222. RY*( 2) H 11 0.00020 1.90230 223. RY*( 3) H 11 0.00017 2.15230 224. RY*( 4) H 11 0.00006 2.53174 225. RY*( 5) H 11 0.00004 2.66072 226. RY*( 1) H 12 0.00082 1.11529 227. RY*( 2) H 12 0.00022 1.90143 228. RY*( 3) H 12 0.00019 2.16189 229. RY*( 4) H 12 0.00007 2.53433 230. RY*( 5) H 12 0.00003 2.60666 231. BD*( 1) C 1 - C 2 0.01793 0.55557 232. BD*( 1) C 1 - C 6 0.02633 0.55339 233. BD*( 2) C 1 - C 6 0.38610 0.00503 241(v),236(v),41(g),151(g) 129(v),56(g) 234. BD*( 1) C 1 - H 12 0.01453 0.41983 235. BD*( 1) C 2 - C 3 0.01585 0.56016 236. BD*( 2) C 2 - C 3 0.33139 0.01824 241(v),233(v),85(g),63(g) 75(g),101(g) 237. BD*( 1) C 2 - H 11 0.01346 0.42292 238. BD*( 1) C 3 - C 4 0.01585 0.56016 239. BD*( 1) C 3 - H 10 0.01377 0.42556 240. BD*( 1) C 4 - C 5 0.01793 0.55557 241. BD*( 2) C 4 - C 5 0.32618 0.01667 236(v),233(v),107(g),129(g) 242. BD*( 1) C 4 - H 9 0.01346 0.42292 243. BD*( 1) C 5 - C 6 0.02633 0.55339 244. BD*( 1) C 5 - H 8 0.01453 0.41983 245. BD*( 1) C 6 -Br 7 0.03701 0.07856 ------------------------------- Total Lewis 74.63673 ( 98.2062%) Valence non-Lewis 1.27067 ( 1.6719%) Rydberg non-Lewis 0.09260 ( 0.1218%) ------------------------------- Total unit 1 76.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C6H5Br1\BESSELMAN\03-Aug- 2024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conn ectivity\\C6H5Br bromobenzene\\0,1\C\C,1,1.391753855\C,2,1.391062202,1 ,120.4539158\C,3,1.391062202,2,119.7194902,1,0.,0\C,4,1.391753855,3,12 0.4539158,2,0.,0\C,1,1.387981712,2,118.9701567,3,0.,0\Br,6,1.919614,1, 119.2838176,2,180.,0\H,5,1.081693007,6,120.3829257,1,180.,0\H,4,1.0834 81712,5,119.3031276,6,180.,0\H,3,1.083046,4,120.1402549,5,180.,0\H,2,1 .083481712,1,119.3031276,6,180.,0\H,1,1.081693007,2,120.6469176,3,180. ,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-2805.856493\RMSD=4.250e-09 \Dipole=-0.0040287,0.,0.735916\Quadrupole=2.4512439,-4.2434703,1.79222 65,0.,0.0036079,0.\PG=C02V [C2(H1C1C1Br1),SGV(C4H4)]\\@ The archive entry for this job was punched. MAN IS THE MEASURE OF ALL THINGS. -- PROTAGORAS (5TH CENTURY B.C.) Job cpu time: 0 days 0 hours 1 minutes 12.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 12.9 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 21:59:40 2024.