Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273858/Gau-631230.inp" -scrdir="/scratch/webmo-1704971/273858/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 631231. 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 11-Sep-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=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; ----------------------------------- C6H10Br2 S,S-1,2-dibromocyclohexane ----------------------------------- 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 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 Br 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 2 B14 1 A13 6 D12 0 H 2 B15 1 A14 6 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.53421 B2 1.52891 B3 1.53421 B4 1.53081 B5 1.53081 B6 1.9962 B7 1.08852 B8 1.08852 B9 1.9962 B10 1.09415 B11 1.09116 B12 1.09592 B13 1.09313 B14 1.09592 B15 1.09313 B16 1.09415 B17 1.09116 A1 110.78286 A2 110.78286 A3 111.4931 A4 111.4931 A5 108.31239 A6 111.11941 A7 110.30887 A8 111.79277 A9 109.61022 A10 110.96204 A11 109.5811 A12 110.77837 A13 109.77957 A14 109.23211 A15 109.61022 A16 110.96204 D1 55.97464 D2 -55.83399 D3 -55.83399 D4 178.48124 D5 -68.32335 D6 69.37096 D7 -175.88793 D8 64.89651 D9 -177.39325 D10 -65.30211 D11 177.36278 D12 65.32563 D13 -178.12865 D14 64.89651 D15 -177.39325 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 1.534205 3 6 0 1.429424 0.000000 2.076703 4 6 0 2.223172 1.188798 1.519469 5 6 0 2.217083 1.199171 -0.011294 6 6 0 0.799910 1.178535 -0.560872 7 35 0 0.779405 1.058885 -2.553378 8 1 0 0.301282 2.124102 -0.355596 9 1 0 2.789671 0.364373 -0.411446 10 35 0 3.229234 2.804009 -0.631666 11 1 0 1.787275 2.124184 1.883063 12 1 0 3.256787 1.166004 1.868401 13 1 0 1.925896 -0.938087 1.803669 14 1 0 1.429722 0.047026 3.168821 15 1 0 -0.533600 0.882481 1.905067 16 1 0 -0.551437 -0.872467 1.894278 17 1 0 0.437272 -0.933328 -0.367217 18 1 0 -1.017892 0.046342 -0.390363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534205 0.000000 3 C 2.521101 1.528907 0.000000 4 C 2.943555 2.521101 1.534205 0.000000 5 C 2.520634 2.956693 2.533407 1.530810 0.000000 6 C 1.530810 2.533407 2.956693 2.520634 1.520145 7 Br 2.872011 4.293838 4.793893 4.323126 2.923831 8 H 2.174633 2.859009 3.420613 2.843294 2.155072 9 H 2.843294 3.420613 2.859009 2.174633 1.088515 10 Br 4.323126 4.793893 4.293838 2.872011 1.996201 11 H 3.354465 2.797894 2.162802 1.094146 2.151505 12 H 3.931559 3.475330 2.177662 1.091162 2.148334 13 H 2.800411 2.159095 1.095920 2.166283 2.818999 14 H 3.476743 2.172161 1.093130 2.157213 3.472824 15 H 2.166283 1.095920 2.159095 2.800411 3.367342 16 H 2.157213 1.093130 2.172161 3.476743 3.948112 17 H 1.094146 2.162802 2.797894 3.354465 2.800350 18 H 1.091162 2.177662 3.475330 3.931559 3.455108 6 7 8 9 10 6 C 0.000000 7 Br 1.996201 0.000000 8 H 1.088515 2.488681 0.000000 9 H 2.155072 3.018508 3.048253 0.000000 10 Br 2.923831 3.569327 3.018508 2.488681 0.000000 11 H 2.800350 4.672544 2.686962 3.060475 2.977460 12 H 3.455108 5.069618 3.820880 2.461405 2.989006 13 H 3.367342 4.928103 4.083969 2.710950 4.651111 14 H 3.948112 5.847250 4.243717 3.842979 5.028210 15 H 2.818999 4.651111 2.710950 4.083969 4.928103 16 H 3.472824 5.028210 3.842979 4.243717 5.847250 17 H 2.151505 2.977460 3.060475 2.686962 4.672544 18 H 2.148334 2.989006 2.461405 3.820880 5.069618 11 12 13 14 15 11 H 0.000000 12 H 1.754363 0.000000 13 H 3.066435 2.490515 0.000000 14 H 2.468928 2.506266 1.755071 0.000000 15 H 2.632256 3.801153 3.061677 2.479857 0.000000 16 H 3.801265 4.319560 2.479857 2.528817 1.755071 17 H 4.029224 4.165915 2.632256 3.801265 3.066435 18 H 4.165915 4.962715 3.801153 4.319560 2.490515 16 17 18 16 H 0.000000 17 H 2.468928 0.000000 18 H 2.506266 1.754363 0.000000 Stoichiometry C6H10Br2 Framework group C2[X(C6H10Br2)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663068 1.313952 1.683824 2 6 0 0.005859 0.764431 2.950453 3 6 0 -0.005859 -0.764431 2.950453 4 6 0 0.663068 -1.313952 1.683824 5 6 0 0.005859 -0.760050 0.417077 6 6 0 -0.005859 0.760050 0.417077 7 35 0 -0.976702 1.493679 -1.165348 8 1 0 1.005201 1.145658 0.299055 9 1 0 -1.005201 -1.145658 0.299055 10 35 0 0.976702 -1.493679 -1.165348 11 1 0 1.723272 -1.043549 1.681630 12 1 0 0.615568 -2.403791 1.658733 13 1 0 -1.039483 -1.123807 3.009700 14 1 0 0.511787 -1.156202 3.829936 15 1 0 1.039483 1.123807 3.009700 16 1 0 -0.511787 1.156202 3.829936 17 1 0 -1.723272 1.043549 1.681630 18 1 0 -0.615568 2.403791 1.658733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8906994 0.8206724 0.4419616 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 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 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted cartesian basis functions of B symmetry. There are 164 symmetry adapted basis functions of A symmetry. There are 164 symmetry adapted basis functions of B symmetry. 328 basis functions, 532 primitive gaussians, 348 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 927.8804920967 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 1.37D-05 NBF= 164 164 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 164 164 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 (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -5383.03219790 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0013 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.80526-482.80526 -62.45967 -62.45967 -56.27947 Alpha occ. eigenvalues -- -56.27947 -56.27560 -56.27560 -56.27551 -56.27551 Alpha occ. eigenvalues -- -10.24722 -10.24698 -10.19260 -10.19259 -10.18736 Alpha occ. eigenvalues -- -10.18712 -8.67813 -8.67813 -6.50910 -6.50910 Alpha occ. eigenvalues -- -6.49675 -6.49675 -6.49646 -6.49646 -2.61937 Alpha occ. eigenvalues -- -2.61934 -2.61594 -2.61591 -2.61572 -2.61568 Alpha occ. eigenvalues -- -2.60589 -2.60588 -2.60586 -2.60585 -0.88098 Alpha occ. eigenvalues -- -0.80522 -0.80070 -0.74467 -0.72211 -0.63592 Alpha occ. eigenvalues -- -0.61956 -0.58635 -0.49943 -0.47603 -0.47165 Alpha occ. eigenvalues -- -0.45273 -0.42509 -0.40681 -0.40214 -0.37859 Alpha occ. eigenvalues -- -0.37715 -0.34889 -0.33656 -0.33265 -0.29090 Alpha occ. eigenvalues -- -0.28586 -0.28029 -0.26982 Alpha virt. eigenvalues -- -0.04118 -0.01254 0.00034 0.00720 0.01246 Alpha virt. eigenvalues -- 0.01466 0.04198 0.04433 0.04721 0.04856 Alpha virt. eigenvalues -- 0.04907 0.06477 0.06662 0.07143 0.07617 Alpha virt. eigenvalues -- 0.07632 0.08352 0.08811 0.10405 0.10639 Alpha virt. eigenvalues -- 0.11244 0.11748 0.11966 0.12469 0.13834 Alpha virt. eigenvalues -- 0.14814 0.14862 0.15043 0.16473 0.17032 Alpha virt. eigenvalues -- 0.17533 0.17972 0.18281 0.18884 0.19459 Alpha virt. eigenvalues -- 0.20906 0.21012 0.21520 0.22206 0.22849 Alpha virt. eigenvalues -- 0.24100 0.24172 0.25307 0.25582 0.26511 Alpha virt. eigenvalues -- 0.27479 0.28917 0.29178 0.30629 0.30794 Alpha virt. eigenvalues -- 0.34529 0.34739 0.34885 0.35977 0.36081 Alpha virt. eigenvalues -- 0.36446 0.36819 0.38652 0.40356 0.41609 Alpha virt. eigenvalues -- 0.41946 0.43527 0.43701 0.44590 0.46091 Alpha virt. eigenvalues -- 0.47092 0.48453 0.49125 0.50734 0.51368 Alpha virt. eigenvalues -- 0.53214 0.53465 0.54731 0.56022 0.56925 Alpha virt. eigenvalues -- 0.58955 0.59523 0.60214 0.60821 0.62072 Alpha virt. eigenvalues -- 0.62854 0.63468 0.64447 0.65598 0.68807 Alpha virt. eigenvalues -- 0.69459 0.70018 0.70814 0.72164 0.72569 Alpha virt. eigenvalues -- 0.72588 0.74268 0.75985 0.76094 0.78129 Alpha virt. eigenvalues -- 0.82967 0.84130 0.85625 0.88509 0.88704 Alpha virt. eigenvalues -- 0.91269 0.92023 0.93187 0.97576 0.99512 Alpha virt. eigenvalues -- 1.03150 1.03537 1.06549 1.07705 1.07866 Alpha virt. eigenvalues -- 1.09936 1.17602 1.18266 1.21340 1.23437 Alpha virt. eigenvalues -- 1.24344 1.25175 1.25880 1.28486 1.29386 Alpha virt. eigenvalues -- 1.29663 1.32961 1.33222 1.34407 1.38653 Alpha virt. eigenvalues -- 1.39069 1.39593 1.40349 1.43091 1.48030 Alpha virt. eigenvalues -- 1.51409 1.55139 1.71139 1.73631 1.76288 Alpha virt. eigenvalues -- 1.76575 1.78733 1.80747 1.82350 1.84164 Alpha virt. eigenvalues -- 1.85769 1.87286 1.87472 1.89816 1.91618 Alpha virt. eigenvalues -- 1.92609 1.95327 1.96489 1.98149 1.98378 Alpha virt. eigenvalues -- 2.00796 2.04305 2.04636 2.06974 2.10660 Alpha virt. eigenvalues -- 2.11680 2.13977 2.14458 2.14612 2.15611 Alpha virt. eigenvalues -- 2.19955 2.21502 2.22234 2.27613 2.27888 Alpha virt. eigenvalues -- 2.31425 2.31440 2.33629 2.35335 2.36725 Alpha virt. eigenvalues -- 2.37231 2.39879 2.42381 2.47773 2.51867 Alpha virt. eigenvalues -- 2.53696 2.61136 2.63143 2.70227 2.71926 Alpha virt. eigenvalues -- 2.73981 2.77614 2.80291 2.82545 2.82550 Alpha virt. eigenvalues -- 2.84529 2.85255 2.88534 2.96000 2.96825 Alpha virt. eigenvalues -- 2.99434 3.07212 3.10615 3.24707 3.25286 Alpha virt. eigenvalues -- 3.25395 3.30458 3.31922 3.34773 3.41413 Alpha virt. eigenvalues -- 3.42972 3.44623 3.45811 3.46781 3.47240 Alpha virt. eigenvalues -- 3.49262 3.50093 3.56210 3.56488 3.57796 Alpha virt. eigenvalues -- 3.58383 3.60053 3.60761 3.61995 3.64365 Alpha virt. eigenvalues -- 3.64718 3.68338 3.70077 3.70705 3.73273 Alpha virt. eigenvalues -- 3.74728 3.83280 3.85498 3.86914 4.07244 Alpha virt. eigenvalues -- 4.07835 4.21942 4.22117 4.24900 4.27502 Alpha virt. eigenvalues -- 4.36359 4.36428 4.45268 4.45400 4.47209 Alpha virt. eigenvalues -- 4.52828 6.19396 6.23004 6.25827 6.27033 Alpha virt. eigenvalues -- 6.29607 6.34627 6.34787 6.38544 6.40554 Alpha virt. eigenvalues -- 6.42344 6.86305 6.93284 7.59775 7.59901 Alpha virt. eigenvalues -- 7.60444 7.66380 7.74778 7.84827 23.81031 Alpha virt. eigenvalues -- 23.82659 23.93719 23.97060 23.97514 24.05206 Alpha virt. eigenvalues -- 48.06486 48.11686 289.80718 289.80775 289.81616 Alpha virt. eigenvalues -- 289.86854 289.99044 290.085311020.887261020.95402 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.80526-482.80526 -62.45967 -62.45967 -56.27947 1 1 C 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 2 2S 0.00000 -0.00000 0.00001 -0.00000 -0.00001 3 2PX -0.00000 -0.00000 -0.00001 -0.00001 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 5 2PZ -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 6 3S -0.00001 0.00000 -0.00007 0.00002 0.00007 7 3PX 0.00000 0.00000 0.00001 0.00004 -0.00003 8 3PY -0.00000 -0.00000 -0.00000 -0.00005 -0.00001 9 3PZ 0.00001 0.00000 0.00008 0.00000 -0.00003 10 4S 0.00001 -0.00003 0.00015 -0.00042 0.00007 11 4PX -0.00001 -0.00002 -0.00015 -0.00027 -0.00016 12 4PY 0.00001 0.00001 0.00008 0.00017 0.00001 13 4PZ -0.00000 -0.00000 -0.00002 -0.00000 0.00018 14 5S -0.00015 -0.00022 -0.00206 -0.00304 -0.00094 15 5PX -0.00002 -0.00001 -0.00022 -0.00009 0.00023 16 5PY 0.00002 0.00005 0.00030 0.00070 0.00017 17 5PZ 0.00007 0.00004 0.00099 0.00055 0.00123 18 6D 0 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 19 6D+1 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 20 6D-1 -0.00000 0.00000 -0.00000 0.00002 0.00001 21 6D+2 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 22 6D-2 0.00000 -0.00000 0.00001 -0.00000 0.00001 23 7D 0 0.00001 0.00001 0.00008 0.00011 -0.00010 24 7D+1 0.00001 0.00000 0.00007 0.00004 -0.00009 25 7D-1 -0.00000 -0.00001 -0.00003 -0.00009 0.00002 26 7D+2 0.00000 0.00000 0.00000 0.00003 -0.00000 27 7D-2 -0.00000 -0.00000 -0.00005 -0.00002 0.00004 28 2 C 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 29 2S 0.00000 0.00000 0.00001 0.00001 -0.00000 30 2PX -0.00000 -0.00000 -0.00000 -0.00001 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00001 -0.00001 32 2PZ -0.00000 0.00000 -0.00001 0.00000 -0.00000 33 3S -0.00000 -0.00001 -0.00004 -0.00007 -0.00001 34 3PX 0.00000 0.00000 0.00002 0.00004 -0.00002 35 3PY -0.00000 -0.00000 -0.00002 -0.00004 0.00003 36 3PZ 0.00001 0.00000 0.00010 0.00003 -0.00001 37 4S 0.00000 0.00002 0.00004 0.00033 0.00011 38 4PX 0.00000 -0.00000 0.00006 -0.00004 0.00063 39 4PY 0.00000 0.00001 0.00003 0.00007 -0.00001 40 4PZ -0.00000 -0.00000 -0.00005 -0.00006 -0.00030 41 5S -0.00003 0.00025 -0.00047 0.00351 -0.00162 42 5PX 0.00003 -0.00001 0.00038 -0.00010 0.00039 43 5PY -0.00001 -0.00006 -0.00021 -0.00084 -0.00039 44 5PZ -0.00000 -0.00002 -0.00002 -0.00027 0.00023 45 6D 0 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 46 6D+1 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 47 6D-1 0.00000 0.00000 0.00000 0.00001 0.00000 48 6D+2 -0.00000 0.00000 -0.00000 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316 4PZ 0.00113 317 17 H 1S -0.00000 0.08347 318 2S -0.00002 0.08355 0.16843 319 3S -0.00009 0.01312 0.04063 0.02445 320 4PX -0.00000 0.00000 0.00000 0.00000 0.00145 321 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 322 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 323 18 H 1S -0.00000 -0.00001 -0.00064 -0.00221 -0.00001 324 2S -0.00001 -0.00063 -0.00463 -0.00832 -0.00013 325 3S -0.00006 -0.00243 -0.00912 -0.00647 -0.00022 326 4PX 0.00000 0.00005 0.00051 0.00018 0.00002 327 4PY -0.00000 0.00000 -0.00006 -0.00023 0.00001 328 4PZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 321 322 323 324 325 321 4PY 0.00033 322 4PZ 0.00000 0.00025 323 18 H 1S 0.00007 0.00000 0.08362 324 2S 0.00058 0.00000 0.08379 0.16941 325 3S 0.00016 0.00000 0.01353 0.04198 0.02600 326 4PX 0.00001 -0.00000 0.00000 0.00000 0.00000 327 4PY 0.00003 0.00000 0.00000 0.00000 0.00000 328 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 326 327 328 326 4PX 0.00032 327 4PY -0.00000 0.00155 328 4PZ 0.00000 -0.00000 0.00026 Gross orbital populations: 1 1 1 C 1S 1.10322 2 2S 0.88535 3 2PX 0.22014 4 2PY 0.22429 5 2PZ 0.20602 6 3S 0.75131 7 3PX 0.49642 8 3PY 0.49949 9 3PZ 0.49126 10 4S 0.39605 11 4PX 0.28621 12 4PY 0.27891 13 4PZ 0.20210 14 5S 0.15142 15 5PX -0.01517 16 5PY 0.02753 17 5PZ 0.02419 18 6D 0 0.00408 19 6D+1 0.00271 20 6D-1 0.00220 21 6D+2 0.00431 22 6D-2 0.00108 23 7D 0 0.02510 24 7D+1 0.01772 25 7D-1 0.01590 26 7D+2 0.01867 27 7D-2 0.00714 28 2 C 1S 1.10320 29 2S 0.88541 30 2PX 0.22188 31 2PY 0.21364 32 2PZ 0.21538 33 3S 0.74800 34 3PX 0.49151 35 3PY 0.50035 36 3PZ 0.49260 37 4S 0.40010 38 4PX 0.27798 39 4PY 0.23744 40 4PZ 0.26241 41 5S 0.14339 42 5PX 0.00773 43 5PY -0.02995 44 5PZ 0.00579 45 6D 0 0.00333 46 6D+1 0.00253 47 6D-1 0.00248 48 6D+2 0.00379 49 6D-2 0.00217 50 7D 0 0.01504 51 7D+1 0.00975 52 7D-1 0.02340 53 7D+2 0.01744 54 7D-2 0.01769 55 3 C 1S 1.10320 56 2S 0.88541 57 2PX 0.22188 58 2PY 0.21364 59 2PZ 0.21538 60 3S 0.74800 61 3PX 0.49151 62 3PY 0.50035 63 3PZ 0.49260 64 4S 0.40010 65 4PX 0.27798 66 4PY 0.23744 67 4PZ 0.26241 68 5S 0.14339 69 5PX 0.00773 70 5PY -0.02995 71 5PZ 0.00579 72 6D 0 0.00333 73 6D+1 0.00253 74 6D-1 0.00248 75 6D+2 0.00379 76 6D-2 0.00217 77 7D 0 0.01504 78 7D+1 0.00975 79 7D-1 0.02340 80 7D+2 0.01744 81 7D-2 0.01769 82 4 C 1S 1.10322 83 2S 0.88535 84 2PX 0.22014 85 2PY 0.22429 86 2PZ 0.20602 87 3S 0.75131 88 3PX 0.49642 89 3PY 0.49949 90 3PZ 0.49126 91 4S 0.39605 92 4PX 0.28621 93 4PY 0.27891 94 4PZ 0.20210 95 5S 0.15142 96 5PX -0.01517 97 5PY 0.02753 98 5PZ 0.02419 99 6D 0 0.00408 100 6D+1 0.00271 101 6D-1 0.00220 102 6D+2 0.00431 103 6D-2 0.00108 104 7D 0 0.02510 105 7D+1 0.01772 106 7D-1 0.01590 107 7D+2 0.01867 108 7D-2 0.00714 109 5 C 1S 1.10355 110 2S 0.88516 111 2PX 0.21648 112 2PY 0.21390 113 2PZ 0.18111 114 3S 0.76938 115 3PX 0.49364 116 3PY 0.50308 117 3PZ 0.45191 118 4S 0.45956 119 4PX 0.30417 120 4PY 0.22070 121 4PZ 0.25467 122 5S -0.21022 123 5PX -0.01252 124 5PY 0.02047 125 5PZ -0.02022 126 6D 0 0.00355 127 6D+1 0.00214 128 6D-1 0.00221 129 6D+2 0.00445 130 6D-2 0.00217 131 7D 0 0.03365 132 7D+1 0.02762 133 7D-1 0.03756 134 7D+2 0.02482 135 7D-2 0.02831 136 6 C 1S 1.10355 137 2S 0.88516 138 2PX 0.21648 139 2PY 0.21390 140 2PZ 0.18111 141 3S 0.76938 142 3PX 0.49364 143 3PY 0.50308 144 3PZ 0.45191 145 4S 0.45956 146 4PX 0.30417 147 4PY 0.22070 148 4PZ 0.25467 149 5S -0.21022 150 5PX -0.01252 151 5PY 0.02047 152 5PZ -0.02022 153 6D 0 0.00355 154 6D+1 0.00214 155 6D-1 0.00221 156 6D+2 0.00445 157 6D-2 0.00217 158 7D 0 0.03365 159 7D+1 0.02762 160 7D-1 0.03756 161 7D+2 0.02482 162 7D-2 0.02831 163 7 Br 1S 0.74784 164 2S 1.21095 165 3S 1.18973 166 4S 0.79291 167 5S 1.01349 168 6S 1.01017 169 7S 1.31873 170 8S 0.65841 171 9S 0.01421 172 9PX 0.01493 173 9PY 0.02259 174 9PZ 0.01252 175 10PX 0.15837 176 10PY 0.15843 177 10PZ 0.15819 178 11PX 1.83195 179 11PY 1.83193 180 11PZ 1.83203 181 12PX 1.60735 182 12PY 1.60954 183 12PZ 1.60030 184 13PX 0.35951 185 13PY 0.35753 186 13PZ 0.36539 187 14PX 0.31069 188 14PY 0.31992 189 14PZ 0.28188 190 15PX 0.96760 191 15PY 1.00534 192 15PZ 0.84220 193 16PX 0.50171 194 16PY 0.54261 195 16PZ 0.35617 196 17D 0 1.54972 197 17D+1 1.55003 198 17D-1 1.55014 199 17D+2 1.55060 200 17D-2 1.55064 201 18D 0 0.40075 202 18D+1 0.40024 203 18D-1 0.39984 204 18D+2 0.39918 205 18D-2 0.39901 206 19D 0 0.04574 207 19D+1 0.04679 208 19D-1 0.04651 209 19D+2 0.04554 210 19D-2 0.04598 211 20D 0 0.01306 212 20D+1 0.01413 213 20D-1 0.01137 214 20D+2 0.00976 215 20D-2 0.00812 216 8 H 1S 0.28118 217 2S 0.49881 218 3S 0.04139 219 4PX 0.01567 220 4PY 0.00624 221 4PZ 0.00457 222 9 H 1S 0.28118 223 2S 0.49881 224 3S 0.04139 225 4PX 0.01567 226 4PY 0.00624 227 4PZ 0.00457 228 10 Br 1S 0.74784 229 2S 1.21095 230 3S 1.18973 231 4S 0.79291 232 5S 1.01349 233 6S 1.01017 234 7S 1.31873 235 8S 0.65841 236 9S 0.01421 237 9PX 0.01493 238 9PY 0.02259 239 9PZ 0.01252 240 10PX 0.15837 241 10PY 0.15843 242 10PZ 0.15819 243 11PX 1.83195 244 11PY 1.83193 245 11PZ 1.83203 246 12PX 1.60735 247 12PY 1.60954 248 12PZ 1.60030 249 13PX 0.35951 250 13PY 0.35753 251 13PZ 0.36539 252 14PX 0.31069 253 14PY 0.31992 254 14PZ 0.28188 255 15PX 0.96760 256 15PY 1.00534 257 15PZ 0.84220 258 16PX 0.50171 259 16PY 0.54261 260 16PZ 0.35617 261 17D 0 1.54972 262 17D+1 1.55003 263 17D-1 1.55014 264 17D+2 1.55060 265 17D-2 1.55064 266 18D 0 0.40075 267 18D+1 0.40024 268 18D-1 0.39984 269 18D+2 0.39918 270 18D-2 0.39901 271 19D 0 0.04574 272 19D+1 0.04679 273 19D-1 0.04651 274 19D+2 0.04554 275 19D-2 0.04598 276 20D 0 0.01306 277 20D+1 0.01413 278 20D-1 0.01137 279 20D+2 0.00976 280 20D-2 0.00812 281 11 H 1S 0.28067 282 2S 0.49879 283 3S 0.06507 284 4PX 0.01529 285 4PY 0.00524 286 4PZ 0.00424 287 12 H 1S 0.28092 288 2S 0.49976 289 3S 0.06045 290 4PX 0.00492 291 4PY 0.01602 292 4PZ 0.00433 293 13 H 1S 0.28108 294 2S 0.50661 295 3S 0.07435 296 4PX 0.01394 297 4PY 0.00578 298 4PZ 0.00481 299 14 H 1S 0.28104 300 2S 0.50606 301 3S 0.07200 302 4PX 0.00688 303 4PY 0.00614 304 4PZ 0.01202 305 15 H 1S 0.28108 306 2S 0.50661 307 3S 0.07435 308 4PX 0.01394 309 4PY 0.00578 310 4PZ 0.00481 311 16 H 1S 0.28104 312 2S 0.50606 313 3S 0.07200 314 4PX 0.00688 315 4PY 0.00614 316 4PZ 0.01202 317 17 H 1S 0.28067 318 2S 0.49879 319 3S 0.06507 320 4PX 0.01529 321 4PY 0.00524 322 4PZ 0.00424 323 18 H 1S 0.28092 324 2S 0.49976 325 3S 0.06045 326 4PX 0.00492 327 4PY 0.01602 328 4PZ 0.00433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.405043 0.157311 0.015885 0.099814 -0.075826 0.090912 2 C 0.157311 5.437519 0.051069 0.015885 0.205936 -0.257127 3 C 0.015885 0.051069 5.437519 0.157311 -0.257127 0.205936 4 C 0.099814 0.015885 0.157311 5.405043 0.090912 -0.075826 5 C -0.075826 0.205936 -0.257127 0.090912 5.844445 -0.386878 6 C 0.090912 -0.257127 0.205936 -0.075826 -0.386878 5.844445 7 Br -0.056001 0.014702 -0.007456 -0.000401 -0.074345 0.271173 8 H -0.058140 -0.031748 0.009669 -0.027764 -0.068876 0.507074 9 H -0.027764 0.009669 -0.031748 -0.058140 0.507074 -0.068876 10 Br -0.000401 -0.007456 0.014702 -0.056001 0.271173 -0.074345 11 H -0.003963 -0.004462 -0.070892 0.450210 -0.029923 -0.003588 12 H -0.001771 0.012501 -0.044951 0.437750 -0.038676 -0.000197 13 H -0.013043 -0.055947 0.457476 -0.067360 0.008801 0.008598 14 H 0.013014 -0.039371 0.424362 -0.038006 -0.000465 0.000264 15 H -0.067360 0.457476 -0.055947 -0.013043 0.008598 0.008801 16 H -0.038006 0.424362 -0.039371 0.013014 0.000264 -0.000465 17 H 0.450210 -0.070892 -0.004462 -0.003963 -0.003588 -0.029923 18 H 0.437750 -0.044951 0.012501 -0.001771 -0.000197 -0.038676 7 8 9 10 11 12 1 C -0.056001 -0.058140 -0.027764 -0.000401 -0.003963 -0.001771 2 C 0.014702 -0.031748 0.009669 -0.007456 -0.004462 0.012501 3 C -0.007456 0.009669 -0.031748 0.014702 -0.070892 -0.044951 4 C -0.000401 -0.027764 -0.058140 -0.056001 0.450210 0.437750 5 C -0.074345 -0.068876 0.507074 0.271173 -0.029923 -0.038676 6 C 0.271173 0.507074 -0.068876 -0.074345 -0.003588 -0.000197 7 Br 34.925125 -0.022352 0.003828 -0.011273 0.001201 -0.001145 8 H -0.022352 0.531194 0.006152 0.003828 0.000566 -0.000053 9 H 0.003828 0.006152 0.531194 -0.022352 0.005844 -0.007527 10 Br -0.011273 0.003828 -0.022352 34.925125 0.004428 -0.005574 11 H 0.001201 0.000566 0.005844 0.004428 0.552961 -0.033496 12 H -0.001145 -0.000053 -0.007527 -0.005574 -0.033496 0.559783 13 H 0.000633 -0.000307 0.000308 0.001277 0.006691 -0.005727 14 H 0.000162 -0.000007 -0.000003 -0.001673 -0.006313 -0.004292 15 H 0.001277 0.000308 -0.000307 0.000633 0.000343 -0.000006 16 H -0.001673 -0.000003 -0.000007 0.000162 -0.000051 -0.000324 17 H 0.004428 0.005844 0.000566 0.001201 -0.000238 -0.000018 18 H -0.005574 -0.007527 -0.000053 -0.001145 -0.000018 0.000111 13 14 15 16 17 18 1 C -0.013043 0.013014 -0.067360 -0.038006 0.450210 0.437750 2 C -0.055947 -0.039371 0.457476 0.424362 -0.070892 -0.044951 3 C 0.457476 0.424362 -0.055947 -0.039371 -0.004462 0.012501 4 C -0.067360 -0.038006 -0.013043 0.013014 -0.003963 -0.001771 5 C 0.008801 -0.000465 0.008598 0.000264 -0.003588 -0.000197 6 C 0.008598 0.000264 0.008801 -0.000465 -0.029923 -0.038676 7 Br 0.000633 0.000162 0.001277 -0.001673 0.004428 -0.005574 8 H -0.000307 -0.000007 0.000308 -0.000003 0.005844 -0.007527 9 H 0.000308 -0.000003 -0.000307 -0.000007 0.000566 -0.000053 10 Br 0.001277 -0.001673 0.000633 0.000162 0.001201 -0.001145 11 H 0.006691 -0.006313 0.000343 -0.000051 -0.000238 -0.000018 12 H -0.005727 -0.004292 -0.000006 -0.000324 -0.000018 0.000111 13 H 0.581950 -0.037666 0.007167 -0.006623 0.000343 -0.000006 14 H -0.037666 0.585147 -0.006623 -0.004013 -0.000051 -0.000324 15 H 0.007167 -0.006623 0.581950 -0.037666 0.006691 -0.005727 16 H -0.006623 -0.004013 -0.037666 0.585147 -0.006313 -0.004292 17 H 0.000343 -0.000051 0.006691 -0.006313 0.552961 -0.033496 18 H -0.000006 -0.000324 -0.005727 -0.004292 -0.033496 0.559783 Mulliken charges: 1 1 C -0.327662 2 C -0.274477 3 C -0.274477 4 C -0.327662 5 C -0.001302 6 C -0.001302 7 Br -0.042309 8 H 0.152142 9 H 0.152142 10 Br -0.042309 11 H 0.130700 12 H 0.133613 13 H 0.113437 14 H 0.115858 15 H 0.113437 16 H 0.115858 17 H 0.130700 18 H 0.133613 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063349 2 C -0.045182 3 C -0.045182 4 C -0.063349 5 C 0.150841 6 C 0.150841 7 Br -0.042309 10 Br -0.042309 Electronic spatial extent (au): = 2276.0234 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.8597 Tot= 3.8597 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.0675 YY= -77.3857 ZZ= -72.6487 XY= 2.4637 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7002 YY= -2.0184 ZZ= 2.7186 XY= 2.4637 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -63.9521 XYY= 0.0000 XXY= 0.0000 XXZ= -21.9702 XZZ= 0.0000 YZZ= -0.0000 YYZ= -17.5801 XYZ= -0.0570 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.3586 YYYY= -875.9408 ZZZZ= -1337.0220 XXXY= 202.9241 XXXZ= -0.0000 YYYX= 202.9638 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -209.2611 XXZZ= -281.7181 YYZZ= -362.2484 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 51.0598 N-N= 9.278804920967D+02 E-N=-1.470637155353D+04 KE= 5.376270001779D+03 Symmetry A KE= 2.690288503230D+03 Symmetry B KE= 2.685981498549D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.805259 595.073720 2 O -482.805259 595.073742 3 O -62.459675 116.676552 4 O -62.459674 116.676444 5 O -56.279469 116.512044 6 O -56.279467 116.512954 7 O -56.275603 116.520189 8 O -56.275602 116.520264 9 O -56.275510 116.519877 10 O -56.275509 116.520244 11 O -10.247217 15.959739 12 O -10.246984 15.961216 13 O -10.192604 15.954961 14 O -10.192594 15.956089 15 O -10.187357 15.954562 16 O -10.187123 15.957506 17 O -8.678130 28.028761 18 O -8.678128 28.028913 19 O -6.509095 25.955844 20 O -6.509095 25.955644 21 O -6.496748 25.987218 22 O -6.496748 25.987207 23 O -6.496462 25.987985 24 O -6.496462 25.988015 25 O -2.619366 21.473594 26 O -2.619342 21.475417 27 O -2.615939 21.489769 28 O -2.615906 21.492065 29 O -2.615722 21.489817 30 O -2.615685 21.492204 31 O -2.605889 21.516982 32 O -2.605877 21.517524 33 O -2.605862 21.518581 34 O -2.605846 21.519823 35 O -0.880983 1.541238 36 O -0.805221 2.047431 37 O -0.800703 2.411344 38 O -0.744672 2.572608 39 O -0.722111 2.830455 40 O -0.635923 1.507805 41 O -0.619556 1.728687 42 O -0.586346 1.110719 43 O -0.499428 1.157537 44 O -0.476030 1.041434 45 O -0.471646 1.091262 46 O -0.452730 1.441518 47 O -0.425088 1.383778 48 O -0.406813 1.472866 49 O -0.402140 1.497798 50 O -0.378590 1.556079 51 O -0.377153 1.167685 52 O -0.348894 1.178255 53 O -0.336558 1.643520 54 O -0.332650 1.987966 55 O -0.290904 2.491112 56 O -0.285858 2.613942 57 O -0.280291 2.615165 58 O -0.269824 2.789334 59 V -0.041176 1.826515 60 V -0.012537 1.982261 61 V 0.000335 0.545909 62 V 0.007204 0.358333 63 V 0.012459 0.326547 64 V 0.014663 0.385769 65 V 0.041984 0.443584 66 V 0.044326 0.343898 67 V 0.047209 0.427298 68 V 0.048556 0.385888 69 V 0.049072 0.445697 70 V 0.064773 0.483123 71 V 0.066619 0.339074 72 V 0.071430 0.317240 73 V 0.076166 0.503297 74 V 0.076317 0.417690 75 V 0.083519 0.334358 76 V 0.088113 0.344653 77 V 0.104055 0.477211 78 V 0.106387 0.429915 79 V 0.112437 0.385492 80 V 0.117485 0.459121 81 V 0.119661 0.436792 82 V 0.124690 0.591103 83 V 0.138340 0.448241 84 V 0.148136 0.600594 85 V 0.148621 0.705845 86 V 0.150426 0.579595 87 V 0.164734 0.760041 88 V 0.170319 0.603212 89 V 0.175327 0.788311 90 V 0.179721 1.008486 91 V 0.182815 0.765356 92 V 0.188835 0.965991 93 V 0.194594 0.859351 94 V 0.209059 0.709721 95 V 0.210119 0.824091 96 V 0.215195 0.701940 97 V 0.222062 1.140013 98 V 0.228488 1.017268 99 V 0.240996 1.100796 100 V 0.241721 0.905194 101 V 0.253068 1.172505 102 V 0.255819 1.206734 103 V 0.265108 1.240360 104 V 0.274786 1.040073 105 V 0.289172 0.940864 106 V 0.291776 1.027985 107 V 0.306291 1.104539 108 V 0.307941 0.894312 109 V 0.345289 1.448569 110 V 0.347394 1.412907 111 V 0.348850 1.357916 112 V 0.359771 1.576426 113 V 0.360805 1.569634 114 V 0.364457 1.469193 115 V 0.368189 1.450735 116 V 0.386521 1.429961 117 V 0.403558 1.774620 118 V 0.416086 1.929764 119 V 0.419463 1.235271 120 V 0.435274 1.789091 121 V 0.437014 1.734987 122 V 0.445901 2.070202 123 V 0.460909 1.210138 124 V 0.470925 1.632783 125 V 0.484527 1.525384 126 V 0.491249 1.903551 127 V 0.507344 1.381765 128 V 0.513681 1.708708 129 V 0.532142 1.593591 130 V 0.534651 2.261572 131 V 0.547308 1.918627 132 V 0.560215 1.955353 133 V 0.569249 1.605083 134 V 0.589550 2.111474 135 V 0.595226 1.608815 136 V 0.602141 1.820702 137 V 0.608205 1.489756 138 V 0.620721 1.651933 139 V 0.628536 1.675470 140 V 0.634683 1.898794 141 V 0.644468 1.706813 142 V 0.655981 1.726020 143 V 0.688068 1.909296 144 V 0.694590 1.845572 145 V 0.700183 1.884095 146 V 0.708144 1.884639 147 V 0.721637 1.898096 148 V 0.725688 1.869748 149 V 0.725878 1.839235 150 V 0.742682 1.843100 151 V 0.759853 1.938490 152 V 0.760937 1.804164 153 V 0.781289 1.856099 154 V 0.829672 1.727663 155 V 0.841299 2.169986 156 V 0.856254 1.934423 157 V 0.885091 1.703663 158 V 0.887043 2.012701 159 V 0.912694 2.791116 160 V 0.920228 2.021941 161 V 0.931872 1.740860 162 V 0.975764 1.976035 163 V 0.995124 2.537878 164 V 1.031505 2.091096 165 V 1.035366 1.940486 166 V 1.065492 2.073749 167 V 1.077046 1.849634 168 V 1.078661 1.886055 169 V 1.099356 1.893650 170 V 1.176018 2.062274 171 V 1.182665 2.083343 172 V 1.213403 2.011812 173 V 1.234371 2.164266 174 V 1.243436 2.353314 175 V 1.251749 2.289355 176 V 1.258803 2.294802 177 V 1.284864 2.319576 178 V 1.293863 2.248353 179 V 1.296627 2.147337 180 V 1.329610 2.426396 181 V 1.332219 2.368216 182 V 1.344067 2.328885 183 V 1.386530 2.393833 184 V 1.390694 2.522776 185 V 1.395926 2.680197 186 V 1.403490 2.417290 187 V 1.430909 2.545336 188 V 1.480300 3.107020 189 V 1.514091 2.938333 190 V 1.551393 2.804970 191 V 1.711393 2.655475 192 V 1.736308 2.619147 193 V 1.762879 3.543837 194 V 1.765750 2.981412 195 V 1.787330 2.985095 196 V 1.807466 4.987853 197 V 1.823497 4.077843 198 V 1.841642 4.255456 199 V 1.857695 6.113483 200 V 1.872858 6.118697 201 V 1.874719 3.995745 202 V 1.898158 3.304937 203 V 1.916177 6.000511 204 V 1.926095 5.723022 205 V 1.953274 5.287697 206 V 1.964889 5.592927 207 V 1.981493 4.584243 208 V 1.983776 5.881433 209 V 2.007956 5.722401 210 V 2.043047 5.933078 211 V 2.046363 4.815236 212 V 2.069743 4.429185 213 V 2.106599 5.584716 214 V 2.116802 5.099240 215 V 2.139774 5.128829 216 V 2.144577 5.887581 217 V 2.146118 3.899560 218 V 2.156114 4.761482 219 V 2.199547 3.890432 220 V 2.215018 3.655202 221 V 2.222343 3.899315 222 V 2.276130 5.465181 223 V 2.278878 4.200832 224 V 2.314248 4.054403 225 V 2.314397 4.329495 226 V 2.336288 3.944754 227 V 2.353351 4.448325 228 V 2.367253 4.341391 229 V 2.372305 4.813134 230 V 2.398795 3.960527 231 V 2.423805 4.305298 232 V 2.477725 3.897449 233 V 2.518672 4.273899 234 V 2.536955 3.677943 235 V 2.611360 4.048560 236 V 2.631434 3.843543 237 V 2.702274 4.321843 238 V 2.719260 4.286402 239 V 2.739812 4.144168 240 V 2.776138 4.822092 241 V 2.802914 4.861980 242 V 2.825454 5.031391 243 V 2.825498 5.014321 244 V 2.845287 5.421273 245 V 2.852549 6.242999 246 V 2.885345 5.195809 247 V 2.960003 4.958283 248 V 2.968247 5.247349 249 V 2.994337 5.184465 250 V 3.072115 6.244009 251 V 3.106152 5.372058 252 V 3.247072 6.053224 253 V 3.252855 6.165203 254 V 3.253953 6.133411 255 V 3.304579 5.763354 256 V 3.319221 6.002313 257 V 3.347734 5.787762 258 V 3.414131 5.655720 259 V 3.429721 5.572213 260 V 3.446229 5.294277 261 V 3.458107 5.445990 262 V 3.467808 5.631331 263 V 3.472400 5.509712 264 V 3.492617 5.959253 265 V 3.500934 5.625320 266 V 3.562101 5.560527 267 V 3.564880 5.362471 268 V 3.577955 5.539599 269 V 3.583834 5.608735 270 V 3.600533 5.562313 271 V 3.607606 5.460739 272 V 3.619953 5.457018 273 V 3.643646 6.131963 274 V 3.647179 6.279663 275 V 3.683380 6.057560 276 V 3.700770 6.249097 277 V 3.707052 6.162504 278 V 3.732734 5.516331 279 V 3.747275 5.623786 280 V 3.832796 5.503307 281 V 3.854981 6.033158 282 V 3.869144 6.012203 283 V 4.072442 6.118181 284 V 4.078354 6.004464 285 V 4.219418 6.188658 286 V 4.221165 6.097234 287 V 4.248997 6.310428 288 V 4.275019 6.485360 289 V 4.363587 6.801102 290 V 4.364277 6.803146 291 V 4.452681 7.090991 292 V 4.453999 7.224995 293 V 4.472087 7.253570 294 V 4.528284 7.373304 295 V 6.193959 20.554611 296 V 6.230035 20.523649 297 V 6.258269 20.564434 298 V 6.270328 20.520206 299 V 6.296074 20.537973 300 V 6.346266 20.793950 301 V 6.347871 20.497172 302 V 6.385438 20.989556 303 V 6.405540 20.641222 304 V 6.423441 21.542395 305 V 6.863046 29.656590 306 V 6.932841 29.472700 307 V 7.597748 31.015278 308 V 7.599006 31.012283 309 V 7.604443 31.014039 310 V 7.663800 31.048461 311 V 7.747778 31.200128 312 V 7.848267 31.262130 313 V 23.810311 60.247687 314 V 23.826587 60.342974 315 V 23.937191 60.365390 316 V 23.970599 60.344227 317 V 23.975140 60.356223 318 V 24.052061 60.440886 319 V 48.064861 178.503927 320 V 48.116857 178.539766 321 V 289.807184 757.841797 322 V 289.807748 757.842224 323 V 289.816161 757.849359 324 V 289.868545 757.891493 325 V 289.990437 757.996223 326 V 290.085314 758.073488 327 V 1020.887264 2598.668430 328 V 1020.954024 2598.744199 Total kinetic energy from orbitals= 5.376270001779D+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: C6H10Br2 S,S-1,2-dibromocyclohexane Storage needed: 324388 in NPA, 431697 in NBO (********** available) GSVD: LWork= 44224 too small for GESVD, short by 80912 words or 80912 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99919 -10.04574 2 C 1 S Val( 2S) 1.02018 -0.24642 3 C 1 S Ryd( 3S) 0.00208 0.80436 4 C 1 S Ryd( 4S) 0.00058 0.97101 5 C 1 S Ryd( 5S) 0.00000 23.26363 6 C 1 px Val( 2p) 1.15694 -0.11166 7 C 1 px Ryd( 4p) 0.00209 0.53482 8 C 1 px Ryd( 3p) 0.00037 0.36848 9 C 1 px Ryd( 5p) 0.00007 3.21355 10 C 1 py Val( 2p) 1.18732 -0.11265 11 C 1 py Ryd( 4p) 0.00673 0.67552 12 C 1 py Ryd( 3p) 0.00058 0.33634 13 C 1 py Ryd( 5p) 0.00004 3.32707 14 C 1 pz Val( 2p) 1.01625 -0.10468 15 C 1 pz Ryd( 4p) 0.00331 0.54406 16 C 1 pz Ryd( 3p) 0.00061 0.43326 17 C 1 pz Ryd( 5p) 0.00018 3.21158 18 C 1 dxy Ryd( 3d) 0.00127 1.43115 19 C 1 dxy Ryd( 4d) 0.00017 3.17466 20 C 1 dxz Ryd( 3d) 0.00114 1.51601 21 C 1 dxz Ryd( 4d) 0.00018 3.28388 22 C 1 dyz Ryd( 3d) 0.00089 1.47050 23 C 1 dyz Ryd( 4d) 0.00021 3.23664 24 C 1 dx2y2 Ryd( 3d) 0.00140 1.53411 25 C 1 dx2y2 Ryd( 4d) 0.00015 3.46212 26 C 1 dz2 Ryd( 3d) 0.00085 1.58421 27 C 1 dz2 Ryd( 4d) 0.00034 3.44387 28 C 2 S Cor( 1S) 1.99928 -10.04512 29 C 2 S Val( 2S) 1.02042 -0.24092 30 C 2 S Ryd( 3S) 0.00129 0.65079 31 C 2 S Ryd( 4S) 0.00057 1.09364 32 C 2 S Ryd( 5S) 0.00000 23.28650 33 C 2 px Val( 2p) 1.17412 -0.10117 34 C 2 px Ryd( 4p) 0.00280 0.64535 35 C 2 px Ryd( 3p) 0.00023 0.29411 36 C 2 px Ryd( 5p) 0.00007 3.24983 37 C 2 py Val( 2p) 1.05880 -0.09787 38 C 2 py Ryd( 4p) 0.00187 0.56007 39 C 2 py Ryd( 3p) 0.00073 0.37729 40 C 2 py Ryd( 5p) 0.00013 3.17034 41 C 2 pz Val( 2p) 1.11255 -0.10306 42 C 2 pz Ryd( 4p) 0.00375 0.62690 43 C 2 pz Ryd( 3p) 0.00071 0.32440 44 C 2 pz Ryd( 5p) 0.00009 3.23645 45 C 2 dxy Ryd( 3d) 0.00044 1.60955 46 C 2 dxy Ryd( 4d) 0.00026 2.99644 47 C 2 dxz Ryd( 3d) 0.00100 1.66231 48 C 2 dxz Ryd( 4d) 0.00018 3.14603 49 C 2 dyz Ryd( 3d) 0.00043 1.64897 50 C 2 dyz Ryd( 4d) 0.00036 3.17329 51 C 2 dx2y2 Ryd( 3d) 0.00151 1.70891 52 C 2 dx2y2 Ryd( 4d) 0.00007 3.29679 53 C 2 dz2 Ryd( 3d) 0.00109 1.67755 54 C 2 dz2 Ryd( 4d) 0.00011 3.27142 55 C 3 S Cor( 1S) 1.99928 -10.04512 56 C 3 S Val( 2S) 1.02042 -0.24092 57 C 3 S Ryd( 3S) 0.00129 0.65079 58 C 3 S Ryd( 4S) 0.00057 1.09364 59 C 3 S Ryd( 5S) 0.00000 23.28650 60 C 3 px Val( 2p) 1.17412 -0.10117 61 C 3 px Ryd( 4p) 0.00280 0.64535 62 C 3 px Ryd( 3p) 0.00023 0.29411 63 C 3 px Ryd( 5p) 0.00007 3.24983 64 C 3 py Val( 2p) 1.05880 -0.09787 65 C 3 py Ryd( 4p) 0.00187 0.56007 66 C 3 py Ryd( 3p) 0.00073 0.37729 67 C 3 py Ryd( 5p) 0.00013 3.17034 68 C 3 pz Val( 2p) 1.11255 -0.10306 69 C 3 pz Ryd( 4p) 0.00375 0.62690 70 C 3 pz Ryd( 3p) 0.00071 0.32440 71 C 3 pz Ryd( 5p) 0.00009 3.23645 72 C 3 dxy Ryd( 3d) 0.00044 1.60955 73 C 3 dxy Ryd( 4d) 0.00026 2.99644 74 C 3 dxz Ryd( 3d) 0.00100 1.66231 75 C 3 dxz Ryd( 4d) 0.00018 3.14603 76 C 3 dyz Ryd( 3d) 0.00043 1.64897 77 C 3 dyz Ryd( 4d) 0.00036 3.17329 78 C 3 dx2y2 Ryd( 3d) 0.00151 1.70891 79 C 3 dx2y2 Ryd( 4d) 0.00007 3.29679 80 C 3 dz2 Ryd( 3d) 0.00109 1.67755 81 C 3 dz2 Ryd( 4d) 0.00011 3.27142 82 C 4 S Cor( 1S) 1.99919 -10.04574 83 C 4 S Val( 2S) 1.02018 -0.24642 84 C 4 S Ryd( 3S) 0.00208 0.80436 85 C 4 S Ryd( 4S) 0.00058 0.97101 86 C 4 S Ryd( 5S) 0.00000 23.26363 87 C 4 px Val( 2p) 1.15694 -0.11166 88 C 4 px Ryd( 4p) 0.00209 0.53482 89 C 4 px Ryd( 3p) 0.00037 0.36848 90 C 4 px Ryd( 5p) 0.00007 3.21355 91 C 4 py Val( 2p) 1.18732 -0.11265 92 C 4 py Ryd( 4p) 0.00673 0.67552 93 C 4 py Ryd( 3p) 0.00058 0.33634 94 C 4 py Ryd( 5p) 0.00004 3.32707 95 C 4 pz Val( 2p) 1.01625 -0.10468 96 C 4 pz Ryd( 4p) 0.00331 0.54406 97 C 4 pz Ryd( 3p) 0.00061 0.43326 98 C 4 pz Ryd( 5p) 0.00018 3.21158 99 C 4 dxy Ryd( 3d) 0.00127 1.43115 100 C 4 dxy Ryd( 4d) 0.00017 3.17466 101 C 4 dxz Ryd( 3d) 0.00114 1.51601 102 C 4 dxz Ryd( 4d) 0.00018 3.28388 103 C 4 dyz Ryd( 3d) 0.00089 1.47050 104 C 4 dyz Ryd( 4d) 0.00021 3.23664 105 C 4 dx2y2 Ryd( 3d) 0.00140 1.53411 106 C 4 dx2y2 Ryd( 4d) 0.00015 3.46212 107 C 4 dz2 Ryd( 3d) 0.00085 1.58421 108 C 4 dz2 Ryd( 4d) 0.00034 3.44387 109 C 5 S Cor( 1S) 1.99887 -10.11326 110 C 5 S Val( 2S) 1.04619 -0.32033 111 C 5 S Ryd( 3S) 0.00204 0.75740 112 C 5 S Ryd( 4S) 0.00174 1.09169 113 C 5 S Ryd( 5S) 0.00001 23.48427 114 C 5 px Val( 2p) 1.13414 -0.14371 115 C 5 px Ryd( 4p) 0.00621 0.61644 116 C 5 px Ryd( 3p) 0.00064 0.51298 117 C 5 px Ryd( 5p) 0.00019 3.23158 118 C 5 py Val( 2p) 1.05565 -0.15009 119 C 5 py Ryd( 4p) 0.00455 0.52280 120 C 5 py Ryd( 3p) 0.00068 0.42325 121 C 5 py Ryd( 5p) 0.00015 3.22764 122 C 5 pz Val( 2p) 0.98716 -0.17667 123 C 5 pz Ryd( 4p) 0.00524 0.62646 124 C 5 pz Ryd( 3p) 0.00056 0.47637 125 C 5 pz Ryd( 5p) 0.00012 3.06224 126 C 5 dxy Ryd( 3d) 0.00100 1.24418 127 C 5 dxy Ryd( 4d) 0.00033 3.49478 128 C 5 dxz Ryd( 3d) 0.00257 1.21484 129 C 5 dxz Ryd( 4d) 0.00016 3.49206 130 C 5 dyz Ryd( 3d) 0.00127 1.20648 131 C 5 dyz Ryd( 4d) 0.00028 3.51684 132 C 5 dx2y2 Ryd( 3d) 0.00244 1.36349 133 C 5 dx2y2 Ryd( 4d) 0.00012 3.66539 134 C 5 dz2 Ryd( 3d) 0.00254 1.24896 135 C 5 dz2 Ryd( 4d) 0.00013 3.62280 136 C 6 S Cor( 1S) 1.99887 -10.11326 137 C 6 S Val( 2S) 1.04619 -0.32033 138 C 6 S Ryd( 3S) 0.00204 0.75740 139 C 6 S Ryd( 4S) 0.00174 1.09169 140 C 6 S Ryd( 5S) 0.00001 23.48427 141 C 6 px Val( 2p) 1.13414 -0.14371 142 C 6 px Ryd( 4p) 0.00621 0.61644 143 C 6 px Ryd( 3p) 0.00064 0.51298 144 C 6 px Ryd( 5p) 0.00019 3.23158 145 C 6 py Val( 2p) 1.05565 -0.15009 146 C 6 py Ryd( 4p) 0.00455 0.52280 147 C 6 py Ryd( 3p) 0.00068 0.42325 148 C 6 py Ryd( 5p) 0.00015 3.22764 149 C 6 pz Val( 2p) 0.98716 -0.17667 150 C 6 pz Ryd( 4p) 0.00524 0.62646 151 C 6 pz Ryd( 3p) 0.00056 0.47637 152 C 6 pz Ryd( 5p) 0.00012 3.06224 153 C 6 dxy Ryd( 3d) 0.00100 1.24418 154 C 6 dxy Ryd( 4d) 0.00033 3.49478 155 C 6 dxz Ryd( 3d) 0.00257 1.21484 156 C 6 dxz Ryd( 4d) 0.00016 3.49206 157 C 6 dyz Ryd( 3d) 0.00127 1.20648 158 C 6 dyz Ryd( 4d) 0.00028 3.51684 159 C 6 dx2y2 Ryd( 3d) 0.00244 1.36349 160 C 6 dx2y2 Ryd( 4d) 0.00012 3.66539 161 C 6 dz2 Ryd( 3d) 0.00254 1.24896 162 C 6 dz2 Ryd( 4d) 0.00013 3.62280 163 Br 7 S Cor( 1S) 2.00000 -481.45673 164 Br 7 S Cor( 2S) 2.00000 -60.61330 165 Br 7 S Cor( 3S) 1.99984 -11.50524 166 Br 7 S Val( 4S) 1.88987 -1.03067 167 Br 7 S Ryd( 6S) 0.00158 1.22553 168 Br 7 S Ryd( 5S) 0.00059 0.35459 169 Br 7 S Ryd( 7S) 0.00000 15.10724 170 Br 7 S Ryd( 8S) 0.00000 100.85785 171 Br 7 S Ryd( 9S) 0.00000 959.39169 172 Br 7 px Cor( 2p) 2.00000 -56.04537 173 Br 7 px Cor( 3p) 1.99996 -6.72331 174 Br 7 px Val( 4p) 1.77267 -0.27699 175 Br 7 px Ryd( 6p) 0.00138 0.41380 176 Br 7 px Ryd( 5p) 0.00020 0.28047 177 Br 7 px Ryd( 7p) 0.00001 2.36641 178 Br 7 px Ryd( 8p) 0.00000 12.18423 179 Br 7 px Ryd( 9p) 0.00000 284.79631 180 Br 7 py Cor( 2p) 2.00000 -56.04498 181 Br 7 py Cor( 3p) 1.99998 -6.72236 182 Br 7 py Val( 4p) 1.86207 -0.28302 183 Br 7 py Ryd( 6p) 0.00126 0.43558 184 Br 7 py Ryd( 5p) 0.00020 0.30254 185 Br 7 py Ryd( 7p) 0.00001 2.37203 186 Br 7 py Ryd( 8p) 0.00000 12.19320 187 Br 7 py Ryd( 9p) 0.00000 284.79786 188 Br 7 pz Cor( 2p) 2.00000 -56.04668 189 Br 7 pz Cor( 3p) 1.99994 -6.72660 190 Br 7 pz Val( 4p) 1.47110 -0.25811 191 Br 7 pz Ryd( 6p) 0.00212 0.44369 192 Br 7 pz Ryd( 5p) 0.00023 0.26982 193 Br 7 pz Ryd( 7p) 0.00002 2.53440 194 Br 7 pz Ryd( 8p) 0.00000 12.18823 195 Br 7 pz Ryd( 9p) 0.00000 284.80604 196 Br 7 dxy Cor( 3d) 1.99995 -2.60972 197 Br 7 dxy Ryd( 4d) 0.00051 0.81206 198 Br 7 dxy Ryd( 5d) 0.00006 1.81789 199 Br 7 dxy Ryd( 6d) 0.00000 6.14226 200 Br 7 dxz Cor( 3d) 1.99985 -2.61413 201 Br 7 dxz Ryd( 4d) 0.00151 1.01675 202 Br 7 dxz Ryd( 5d) 0.00003 1.95221 203 Br 7 dxz Ryd( 6d) 0.00000 6.16479 204 Br 7 dyz Cor( 3d) 1.99991 -2.61316 205 Br 7 dyz Ryd( 4d) 0.00114 0.94838 206 Br 7 dyz Ryd( 5d) 0.00007 1.90459 207 Br 7 dyz Ryd( 6d) 0.00000 6.16023 208 Br 7 dx2y2 Cor( 3d) 1.99996 -2.60974 209 Br 7 dx2y2 Ryd( 4d) 0.00045 0.81771 210 Br 7 dx2y2 Ryd( 5d) 0.00004 1.86132 211 Br 7 dx2y2 Ryd( 6d) 0.00000 6.14208 212 Br 7 dz2 Cor( 3d) 1.99991 -2.61501 213 Br 7 dz2 Ryd( 4d) 0.00104 1.03072 214 Br 7 dz2 Ryd( 5d) 0.00002 2.02998 215 Br 7 dz2 Ryd( 6d) 0.00000 6.17484 216 H 8 S Val( 1S) 0.77673 0.02778 217 H 8 S Ryd( 2S) 0.00193 0.92720 218 H 8 S Ryd( 3S) 0.00015 2.05661 219 H 8 px Ryd( 2p) 0.00114 2.23759 220 H 8 py Ryd( 2p) 0.00032 1.93968 221 H 8 pz Ryd( 2p) 0.00023 1.86987 222 H 9 S Val( 1S) 0.77673 0.02778 223 H 9 S Ryd( 2S) 0.00193 0.92720 224 H 9 S Ryd( 3S) 0.00015 2.05661 225 H 9 px Ryd( 2p) 0.00114 2.23759 226 H 9 py Ryd( 2p) 0.00032 1.93968 227 H 9 pz Ryd( 2p) 0.00023 1.86987 228 Br 10 S Cor( 1S) 2.00000 -481.45673 229 Br 10 S Cor( 2S) 2.00000 -60.61330 230 Br 10 S Cor( 3S) 1.99984 -11.50524 231 Br 10 S Val( 4S) 1.88987 -1.03067 232 Br 10 S Ryd( 6S) 0.00158 1.22553 233 Br 10 S Ryd( 5S) 0.00059 0.35459 234 Br 10 S Ryd( 7S) 0.00000 15.10724 235 Br 10 S Ryd( 8S) 0.00000 100.85787 236 Br 10 S Ryd( 9S) 0.00000 959.39167 237 Br 10 px Cor( 2p) 2.00000 -56.04537 238 Br 10 px Cor( 3p) 1.99996 -6.72331 239 Br 10 px Val( 4p) 1.77267 -0.27699 240 Br 10 px Ryd( 6p) 0.00138 0.41380 241 Br 10 px Ryd( 5p) 0.00020 0.28047 242 Br 10 px Ryd( 7p) 0.00001 2.36641 243 Br 10 px Ryd( 8p) 0.00000 12.18423 244 Br 10 px Ryd( 9p) 0.00000 284.79631 245 Br 10 py Cor( 2p) 2.00000 -56.04498 246 Br 10 py Cor( 3p) 1.99998 -6.72236 247 Br 10 py Val( 4p) 1.86207 -0.28302 248 Br 10 py Ryd( 6p) 0.00126 0.43558 249 Br 10 py Ryd( 5p) 0.00020 0.30254 250 Br 10 py Ryd( 7p) 0.00001 2.37203 251 Br 10 py Ryd( 8p) 0.00000 12.19320 252 Br 10 py Ryd( 9p) 0.00000 284.79786 253 Br 10 pz Cor( 2p) 2.00000 -56.04668 254 Br 10 pz Cor( 3p) 1.99994 -6.72660 255 Br 10 pz Val( 4p) 1.47110 -0.25811 256 Br 10 pz Ryd( 6p) 0.00212 0.44369 257 Br 10 pz Ryd( 5p) 0.00023 0.26982 258 Br 10 pz Ryd( 7p) 0.00002 2.53440 259 Br 10 pz Ryd( 8p) 0.00000 12.18823 260 Br 10 pz Ryd( 9p) 0.00000 284.80604 261 Br 10 dxy Cor( 3d) 1.99995 -2.60972 262 Br 10 dxy Ryd( 4d) 0.00051 0.81206 263 Br 10 dxy Ryd( 5d) 0.00006 1.81789 264 Br 10 dxy Ryd( 6d) 0.00000 6.14226 265 Br 10 dxz Cor( 3d) 1.99985 -2.61413 266 Br 10 dxz Ryd( 4d) 0.00151 1.01675 267 Br 10 dxz Ryd( 5d) 0.00003 1.95221 268 Br 10 dxz Ryd( 6d) 0.00000 6.16479 269 Br 10 dyz Cor( 3d) 1.99991 -2.61316 270 Br 10 dyz Ryd( 4d) 0.00114 0.94838 271 Br 10 dyz Ryd( 5d) 0.00007 1.90459 272 Br 10 dyz Ryd( 6d) 0.00000 6.16023 273 Br 10 dx2y2 Cor( 3d) 1.99996 -2.60974 274 Br 10 dx2y2 Ryd( 4d) 0.00045 0.81771 275 Br 10 dx2y2 Ryd( 5d) 0.00004 1.86132 276 Br 10 dx2y2 Ryd( 6d) 0.00000 6.14208 277 Br 10 dz2 Cor( 3d) 1.99991 -2.61501 278 Br 10 dz2 Ryd( 4d) 0.00104 1.03072 279 Br 10 dz2 Ryd( 5d) 0.00002 2.02998 280 Br 10 dz2 Ryd( 6d) 0.00000 6.17484 281 H 11 S Val( 1S) 0.79197 0.02224 282 H 11 S Ryd( 2S) 0.00171 0.94840 283 H 11 S Ryd( 3S) 0.00010 1.95625 284 H 11 px Ryd( 2p) 0.00030 2.84379 285 H 11 py Ryd( 2p) 0.00012 2.17840 286 H 11 pz Ryd( 2p) 0.00013 2.22547 287 H 12 S Val( 1S) 0.77762 0.03264 288 H 12 S Ryd( 2S) 0.00093 0.79944 289 H 12 S Ryd( 3S) 0.00013 2.10544 290 H 12 px Ryd( 2p) 0.00011 2.13990 291 H 12 py Ryd( 2p) 0.00028 2.89870 292 H 12 pz Ryd( 2p) 0.00012 2.23973 293 H 13 S Val( 1S) 0.80477 0.01757 294 H 13 S Ryd( 2S) 0.00151 0.86660 295 H 13 S Ryd( 3S) 0.00011 2.01775 296 H 13 px Ryd( 2p) 0.00028 2.74275 297 H 13 py Ryd( 2p) 0.00016 2.28652 298 H 13 pz Ryd( 2p) 0.00013 2.18501 299 H 14 S Val( 1S) 0.78904 0.02663 300 H 14 S Ryd( 2S) 0.00088 0.67236 301 H 14 S Ryd( 3S) 0.00011 2.20436 302 H 14 px Ryd( 2p) 0.00014 2.27784 303 H 14 py Ryd( 2p) 0.00016 2.30685 304 H 14 pz Ryd( 2p) 0.00025 2.66553 305 H 15 S Val( 1S) 0.80477 0.01757 306 H 15 S Ryd( 2S) 0.00151 0.86660 307 H 15 S Ryd( 3S) 0.00011 2.01775 308 H 15 px Ryd( 2p) 0.00028 2.74275 309 H 15 py Ryd( 2p) 0.00016 2.28652 310 H 15 pz Ryd( 2p) 0.00013 2.18501 311 H 16 S Val( 1S) 0.78904 0.02663 312 H 16 S Ryd( 2S) 0.00088 0.67236 313 H 16 S Ryd( 3S) 0.00011 2.20436 314 H 16 px Ryd( 2p) 0.00014 2.27784 315 H 16 py Ryd( 2p) 0.00016 2.30685 316 H 16 pz Ryd( 2p) 0.00025 2.66553 317 H 17 S Val( 1S) 0.79197 0.02224 318 H 17 S Ryd( 2S) 0.00171 0.94840 319 H 17 S Ryd( 3S) 0.00010 1.95625 320 H 17 px Ryd( 2p) 0.00030 2.84379 321 H 17 py Ryd( 2p) 0.00012 2.17840 322 H 17 pz Ryd( 2p) 0.00013 2.22547 323 H 18 S Val( 1S) 0.77762 0.03264 324 H 18 S Ryd( 2S) 0.00093 0.79944 325 H 18 S Ryd( 3S) 0.00013 2.10544 326 H 18 px Ryd( 2p) 0.00011 2.13990 327 H 18 py Ryd( 2p) 0.00028 2.89870 328 H 18 pz Ryd( 2p) 0.00012 2.23973 WARNING: 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 Population inversion found on atom Br 10 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.40312 1.99919 4.38069 0.02324 6.40312 C 2 -0.38285 1.99928 4.36589 0.01769 6.38285 C 3 -0.38285 1.99928 4.36589 0.01769 6.38285 C 4 -0.40312 1.99919 4.38069 0.02324 6.40312 C 5 -0.25499 1.99887 4.22314 0.03298 6.25499 C 6 -0.25499 1.99887 4.22314 0.03298 6.25499 Br 7 -0.00748 27.99930 6.99570 0.01248 35.00748 H 8 0.21949 0.00000 0.77673 0.00378 0.78051 H 9 0.21949 0.00000 0.77673 0.00378 0.78051 Br 10 -0.00748 27.99930 6.99570 0.01248 35.00748 H 11 0.20568 0.00000 0.79197 0.00235 0.79432 H 12 0.22082 0.00000 0.77762 0.00157 0.77918 H 13 0.19303 0.00000 0.80477 0.00219 0.80697 H 14 0.20942 0.00000 0.78904 0.00155 0.79058 H 15 0.19303 0.00000 0.80477 0.00219 0.80697 H 16 0.20942 0.00000 0.78904 0.00155 0.79058 H 17 0.20568 0.00000 0.79197 0.00235 0.79432 H 18 0.22082 0.00000 0.77762 0.00157 0.77918 ======================================================================= * Total * 0.00000 67.99326 47.81110 0.19564 116.00000 Natural Population -------------------------------------------------------- Core 67.99326 ( 99.9901% of 68) Valence 47.81110 ( 99.6065% of 48) Natural Minimal Basis 115.80436 ( 99.8313% of 116) Natural Rydberg Basis 0.19564 ( 0.1687% of 116) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.02)2p( 3.36)3d( 0.01)4p( 0.01) C 2 [core]2S( 1.02)2p( 3.35)4p( 0.01) C 3 [core]2S( 1.02)2p( 3.35)4p( 0.01) C 4 [core]2S( 1.02)2p( 3.36)3d( 0.01)4p( 0.01) C 5 [core]2S( 1.05)2p( 3.18)3d( 0.01)4p( 0.02) C 6 [core]2S( 1.05)2p( 3.18)3d( 0.01)4p( 0.02) Br 7 [core]4S( 1.89)4p( 5.11) H 8 1S( 0.78) H 9 1S( 0.78) Br 10 [core]4S( 1.89)4p( 5.11) H 11 1S( 0.79) H 12 1S( 0.78) H 13 1S( 0.80) H 14 1S( 0.79) H 15 1S( 0.80) H 16 1S( 0.79) H 17 1S( 0.79) H 18 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) 1.90 115.48799 0.51201 34 18 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 67.99325 ( 99.990% of 68) Valence Lewis 47.49474 ( 98.947% of 48) ================== ============================ Total Lewis 115.48799 ( 99.559% of 116) ----------------------------------------------------- Valence non-Lewis 0.39314 ( 0.339% of 116) Rydberg non-Lewis 0.11887 ( 0.102% of 116) ================== ============================ Total non-Lewis 0.51201 ( 0.441% of 116) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97284) BD ( 1) C 1 - C 2 ( 50.54%) 0.7109* C 1 s( 28.05%)p 2.56( 71.84%)d 0.00( 0.11%) 0.0000 0.5293 0.0173 -0.0019 0.0004 0.3703 0.0063 -0.0068 0.0004 -0.2939 -0.0237 0.0089 0.0022 0.7025 -0.0233 -0.0074 -0.0008 -0.0163 0.0051 0.0202 0.0004 -0.0183 0.0005 0.0013 0.0002 0.0094 0.0025 ( 49.46%) 0.7033* C 2 s( 27.61%)p 2.62( 72.30%)d 0.00( 0.09%) 0.0003 0.5252 -0.0141 0.0011 -0.0001 -0.3652 0.0131 0.0040 -0.0017 0.3152 -0.0296 -0.0032 -0.0002 -0.6993 -0.0088 0.0120 0.0018 -0.0060 -0.0011 0.0192 -0.0025 -0.0090 -0.0038 0.0010 0.0019 0.0201 -0.0032 2. (1.97327) BD ( 1) C 1 - C 6 ( 48.49%) 0.6963* C 1 s( 27.66%)p 2.61( 72.21%)d 0.00( 0.13%) 0.0003 0.5257 0.0153 0.0022 -0.0001 0.3560 -0.0022 -0.0045 0.0006 -0.3015 -0.0185 0.0078 0.0020 -0.7094 0.0256 0.0090 0.0008 -0.0160 0.0055 -0.0231 0.0009 0.0189 -0.0001 -0.0002 0.0007 0.0122 0.0023 ( 51.51%) 0.7177* C 6 s( 30.45%)p 2.28( 69.42%)d 0.00( 0.13%) -0.0000 0.5517 -0.0086 0.0067 0.0006 -0.3813 0.0020 -0.0007 0.0003 0.3231 -0.0263 0.0002 -0.0007 0.6661 0.0028 -0.0041 0.0031 -0.0126 -0.0003 -0.0241 -0.0016 0.0070 0.0064 -0.0004 0.0010 0.0223 0.0018 3. (1.97758) BD ( 1) C 1 - H 17 ( 60.48%) 0.7777* C 1 s( 21.93%)p 3.56( 77.96%)d 0.01( 0.11%) 0.0001 -0.4679 0.0184 0.0015 0.0003 0.8557 0.0009 0.0054 0.0016 0.2159 0.0242 0.0018 0.0002 -0.0083 0.0054 -0.0005 -0.0005 -0.0211 0.0026 -0.0023 0.0007 -0.0023 0.0015 -0.0200 -0.0052 0.0143 0.0051 ( 39.52%) 0.6286* H 17 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0032 -0.0002 -0.0169 -0.0023 -0.0012 4. (1.97678) BD ( 1) C 1 - H 18 ( 61.03%) 0.7812* C 1 s( 22.36%)p 3.47( 77.55%)d 0.00( 0.09%) -0.0002 0.4727 -0.0100 0.0029 0.0001 0.0361 0.0164 -0.0018 0.0004 0.8794 0.0178 0.0115 0.0015 -0.0065 -0.0047 0.0001 0.0008 0.0067 -0.0014 -0.0020 0.0012 -0.0030 0.0004 -0.0256 -0.0039 -0.0126 -0.0053 ( 38.97%) 0.6243* H 18 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0012 0.0001 0.0010 -0.0166 0.0011 5. (1.98323) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 28.08%)p 2.56( 71.82%)d 0.00( 0.10%) 0.0002 0.5297 -0.0152 0.0021 0.0001 -0.0041 0.0001 -0.0011 -0.0019 -0.8465 0.0101 0.0128 0.0010 0.0183 -0.0318 0.0031 0.0009 0.0023 -0.0012 0.0019 -0.0029 0.0070 -0.0045 -0.0269 0.0026 -0.0124 -0.0019 ( 50.00%) 0.7071* C 3 s( 28.08%)p 2.56( 71.82%)d 0.00( 0.10%) 0.0002 0.5297 -0.0152 0.0021 0.0001 0.0041 -0.0001 0.0011 0.0019 0.8465 -0.0101 -0.0128 -0.0010 0.0183 -0.0318 0.0031 0.0009 0.0023 -0.0012 -0.0019 0.0029 -0.0070 0.0045 -0.0269 0.0026 -0.0124 -0.0019 6. (1.97865) BD ( 1) C 2 - H 15 ( 59.83%) 0.7735* C 2 s( 21.97%)p 3.55( 77.93%)d 0.00( 0.10%) -0.0001 0.4684 0.0168 -0.0043 -0.0002 0.8323 0.0088 0.0058 0.0015 0.2898 -0.0064 0.0012 0.0006 0.0474 -0.0165 0.0001 0.0002 0.0139 0.0038 -0.0037 0.0042 -0.0012 0.0030 0.0232 0.0007 -0.0155 -0.0006 ( 40.17%) 0.6338* H 15 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0027 0.0002 -0.0164 -0.0066 -0.0024 7. (1.97711) BD ( 1) C 2 - H 16 ( 60.44%) 0.7774* C 2 s( 22.33%)p 3.48( 77.59%)d 0.00( 0.08%) -0.0002 0.4724 0.0103 0.0022 0.0002 -0.4147 -0.0181 -0.0041 -0.0009 0.3123 0.0010 0.0053 -0.0001 0.7112 0.0094 0.0105 0.0010 -0.0095 0.0003 -0.0201 -0.0017 0.0122 0.0038 0.0039 0.0003 0.0114 0.0027 ( 39.56%) 0.6290* H 16 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0010 0.0002 0.0071 -0.0069 -0.0147 8. (1.97284) BD ( 1) C 3 - C 4 ( 49.46%) 0.7033* C 3 s( 27.61%)p 2.62( 72.30%)d 0.00( 0.09%) 0.0003 0.5252 -0.0141 0.0011 -0.0001 0.3652 -0.0131 -0.0040 0.0017 -0.3152 0.0296 0.0032 0.0002 -0.6993 -0.0088 0.0120 0.0018 -0.0060 -0.0011 -0.0192 0.0025 0.0090 0.0038 0.0010 0.0019 0.0201 -0.0032 ( 50.54%) 0.7109* C 4 s( 28.05%)p 2.56( 71.84%)d 0.00( 0.11%) 0.0000 0.5293 0.0173 -0.0019 0.0004 -0.3703 -0.0063 0.0068 -0.0004 0.2939 0.0237 -0.0089 -0.0022 0.7025 -0.0233 -0.0074 -0.0008 -0.0163 0.0051 -0.0202 -0.0004 0.0183 -0.0005 0.0013 0.0002 0.0094 0.0025 9. (1.97865) BD ( 1) C 3 - H 13 ( 59.83%) 0.7735* C 3 s( 21.97%)p 3.55( 77.93%)d 0.00( 0.10%) 0.0001 -0.4684 -0.0168 0.0043 0.0002 0.8323 0.0088 0.0058 0.0015 0.2898 -0.0064 0.0012 0.0006 -0.0474 0.0165 -0.0001 -0.0002 -0.0139 -0.0038 -0.0037 0.0042 -0.0012 0.0030 -0.0232 -0.0007 0.0155 0.0006 ( 40.17%) 0.6338* H 13 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0027 -0.0002 -0.0164 -0.0066 0.0024 10. (1.97711) BD ( 1) C 3 - H 14 ( 60.44%) 0.7774* C 3 s( 22.33%)p 3.48( 77.59%)d 0.00( 0.08%) -0.0002 0.4724 0.0103 0.0022 0.0002 0.4147 0.0181 0.0041 0.0009 -0.3123 -0.0010 -0.0053 0.0001 0.7112 0.0094 0.0105 0.0010 -0.0095 0.0003 0.0201 0.0017 -0.0122 -0.0038 0.0039 0.0003 0.0114 0.0027 ( 39.56%) 0.6290* H 14 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0010 0.0002 -0.0071 0.0069 -0.0147 11. (1.97327) BD ( 1) C 4 - C 5 ( 48.49%) 0.6963* C 4 s( 27.66%)p 2.61( 72.21%)d 0.00( 0.13%) 0.0003 0.5257 0.0153 0.0022 -0.0001 -0.3560 0.0022 0.0045 -0.0006 0.3015 0.0185 -0.0078 -0.0020 -0.7094 0.0256 0.0090 0.0008 -0.0160 0.0055 0.0231 -0.0009 -0.0189 0.0001 -0.0002 0.0007 0.0122 0.0023 ( 51.51%) 0.7177* C 5 s( 30.45%)p 2.28( 69.42%)d 0.00( 0.13%) -0.0000 0.5517 -0.0086 0.0067 0.0006 0.3813 -0.0020 0.0007 -0.0003 -0.3231 0.0263 -0.0002 0.0007 0.6661 0.0028 -0.0041 0.0031 -0.0126 -0.0003 0.0241 0.0016 -0.0070 -0.0064 -0.0004 0.0010 0.0223 0.0018 12. (1.97758) BD ( 1) C 4 - H 11 ( 60.48%) 0.7777* C 4 s( 21.93%)p 3.56( 77.96%)d 0.01( 0.11%) -0.0001 0.4679 -0.0184 -0.0015 -0.0003 0.8557 0.0009 0.0054 0.0016 0.2159 0.0242 0.0018 0.0002 0.0083 -0.0054 0.0005 0.0005 0.0211 -0.0026 -0.0023 0.0007 -0.0023 0.0015 0.0200 0.0052 -0.0143 -0.0051 ( 39.52%) 0.6286* H 11 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0032 0.0002 -0.0169 -0.0023 0.0012 13. (1.97678) BD ( 1) C 4 - H 12 ( 61.03%) 0.7812* C 4 s( 22.36%)p 3.47( 77.55%)d 0.00( 0.09%) 0.0002 -0.4727 0.0100 -0.0029 -0.0001 0.0361 0.0164 -0.0018 0.0004 0.8794 0.0178 0.0115 0.0015 0.0065 0.0047 -0.0001 -0.0008 -0.0067 0.0014 -0.0020 0.0012 -0.0030 0.0004 0.0256 0.0039 0.0126 0.0053 ( 38.97%) 0.6243* H 12 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0012 -0.0001 0.0010 -0.0166 -0.0011 14. (1.98507) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 30.78%)p 2.24( 69.07%)d 0.01( 0.16%) 0.0002 0.5545 -0.0087 0.0140 0.0003 0.0095 0.0004 0.0028 -0.0015 0.8282 -0.0159 -0.0059 0.0032 -0.0622 0.0196 -0.0026 0.0030 0.0052 -0.0027 -0.0020 -0.0001 0.0055 -0.0032 -0.0363 -0.0037 -0.0115 -0.0053 ( 50.00%) 0.7071* C 6 s( 30.78%)p 2.24( 69.07%)d 0.01( 0.16%) 0.0002 0.5545 -0.0087 0.0140 0.0003 -0.0095 -0.0004 -0.0028 0.0015 -0.8282 0.0159 0.0059 -0.0032 -0.0622 0.0196 -0.0026 0.0030 0.0052 -0.0027 0.0020 0.0001 -0.0055 0.0032 -0.0363 -0.0037 -0.0115 -0.0053 15. (1.97549) BD ( 1) C 5 - H 9 ( 61.46%) 0.7840* C 5 s( 23.65%)p 3.22( 76.27%)d 0.00( 0.08%) 0.0001 -0.4857 -0.0234 -0.0040 0.0002 0.8054 0.0027 0.0186 0.0059 0.3225 -0.0108 0.0053 0.0023 0.0972 -0.0084 0.0018 -0.0011 -0.0106 -0.0064 0.0004 -0.0030 -0.0019 -0.0016 -0.0192 -0.0054 0.0156 0.0021 ( 38.54%) 0.6208* H 9 s( 99.84%)p 0.00( 0.16%) -0.9992 -0.0058 0.0002 -0.0358 -0.0157 -0.0087 16. (1.97862) BD ( 1) C 5 -Br 10 ( 47.97%) 0.6926* C 5 s( 15.23%)p 5.55( 84.47%)d 0.02( 0.30%) -0.0000 0.3890 -0.0119 -0.0291 -0.0011 0.4497 0.0365 -0.0070 -0.0035 -0.3192 -0.0006 0.0090 0.0041 -0.7337 -0.0224 0.0156 0.0069 -0.0190 0.0027 -0.0375 0.0034 0.0223 -0.0009 0.0057 0.0003 0.0260 -0.0030 ( 52.03%) 0.7213*Br 10 s( 11.46%)p 7.71( 88.28%)d 0.02( 0.26%) 0.0000 0.0000 0.0003 0.3364 -0.0371 0.0014 -0.0000 0.0000 0.0000 -0.0000 -0.0001 -0.4700 0.0224 -0.0022 -0.0010 -0.0001 0.0000 0.0000 0.0001 0.3483 -0.0156 0.0013 0.0002 0.0002 -0.0000 0.0000 0.0002 0.7338 -0.0362 0.0041 0.0004 0.0004 -0.0000 -0.0000 -0.0164 0.0002 -0.0004 -0.0001 -0.0346 0.0009 -0.0008 0.0000 0.0261 -0.0018 0.0004 0.0001 0.0044 0.0002 0.0002 -0.0000 0.0215 -0.0016 0.0005 17. (1.97862) BD ( 1) C 6 -Br 7 ( 47.97%) 0.6926* C 6 s( 15.23%)p 5.55( 84.47%)d 0.02( 0.30%) -0.0000 0.3890 -0.0119 -0.0291 -0.0011 -0.4497 -0.0365 0.0070 0.0035 0.3192 0.0006 -0.0090 -0.0041 -0.7337 -0.0224 0.0156 0.0069 -0.0190 0.0027 0.0375 -0.0034 -0.0223 0.0009 0.0057 0.0003 0.0260 -0.0030 ( 52.03%) 0.7213*Br 7 s( 11.46%)p 7.71( 88.28%)d 0.02( 0.26%) 0.0000 0.0000 0.0003 0.3364 -0.0371 0.0014 -0.0000 0.0000 0.0000 0.0000 0.0001 0.4700 -0.0224 0.0022 0.0010 0.0001 -0.0000 -0.0000 -0.0001 -0.3483 0.0156 -0.0013 -0.0002 -0.0002 0.0000 0.0000 0.0002 0.7338 -0.0362 0.0041 0.0004 0.0004 -0.0000 -0.0000 -0.0164 0.0002 -0.0004 0.0001 0.0346 -0.0009 0.0008 -0.0000 -0.0261 0.0018 -0.0004 0.0001 0.0044 0.0002 0.0002 -0.0000 0.0215 -0.0016 0.0005 18. (1.97549) BD ( 1) C 6 - H 8 ( 61.46%) 0.7840* C 6 s( 23.65%)p 3.22( 76.27%)d 0.00( 0.08%) -0.0001 0.4857 0.0234 0.0040 -0.0002 0.8054 0.0027 0.0186 0.0059 0.3225 -0.0108 0.0053 0.0023 -0.0972 0.0084 -0.0018 0.0011 0.0106 0.0064 0.0004 -0.0030 -0.0019 -0.0016 0.0192 0.0054 -0.0156 -0.0021 ( 38.54%) 0.6208* H 8 s( 99.84%)p 0.00( 0.16%) 0.9992 0.0058 -0.0002 -0.0358 -0.0157 0.0087 19. (1.99918) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0003 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 20. (1.99927) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0001 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 21. (1.99927) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0001 -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 22. (1.99918) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0003 -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 23. (1.99887) CR ( 1) C 5 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 -0.0002 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 24. (1.99887) 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 0.0002 -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 25. (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 26. (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 27. (1.99984) CR ( 3)Br 7 s(100.00%)p 0.00( 0.00%) -0.0000 -0.0000 1.0000 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 0.0001 -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 28. (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 29. (1.99996) 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 0.0001 -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 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 30. (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 31. (1.99998) 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 -0.0000 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 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 32. (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 33. (1.99994) CR ( 9)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 -0.0001 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 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 34. (1.99995) 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 0.0001 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 35. (1.99986) 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 0.0000 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 -0.0001 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 36. (1.99991) 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 0.0001 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 1.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 37. (1.99996) 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 0.0001 -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 38. (1.99991) CR (14)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 -0.0001 -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 0.0001 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 1.0000 0.0000 -0.0000 -0.0000 39. (2.00000) CR ( 1)Br 10 s(100.00%) 1.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 40. (2.00000) CR ( 2)Br 10 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 41. (1.99984) CR ( 3)Br 10 s(100.00%)p 0.00( 0.00%) -0.0000 -0.0000 1.0000 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 -0.0001 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 42. (2.00000) CR ( 4)Br 10 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 43. (1.99996) CR ( 5)Br 10 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 0.0001 -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 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 44. (2.00000) CR ( 6)Br 10 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 45. (1.99998) CR ( 7)Br 10 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 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 46. (2.00000) CR ( 8)Br 10 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 47. (1.99994) CR ( 9)Br 10 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 0.0001 -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 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 48. (1.99995) CR (10)Br 10 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 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 49. (1.99986) CR (11)Br 10 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 0.0001 -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 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 50. (1.99991) CR (12)Br 10 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 0.0001 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 1.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 51. (1.99996) CR (13)Br 10 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 -0.0001 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 52. (1.99991) CR (14)Br 10 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 0.0001 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 0.0001 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 1.0000 0.0000 -0.0000 -0.0000 53. (1.99662) LP ( 1)Br 7 s( 88.28%)p 0.13( 11.72%)d 0.00( 0.00%) -0.0000 -0.0000 -0.0001 0.9396 0.0068 0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0001 -0.2194 0.0044 -0.0009 0.0005 -0.0001 -0.0000 0.0000 0.0000 0.0872 -0.0045 0.0007 -0.0005 0.0001 0.0000 0.0000 -0.0001 -0.2476 0.0102 -0.0017 0.0010 -0.0002 -0.0000 0.0000 0.0014 -0.0000 0.0001 -0.0000 -0.0022 0.0007 -0.0002 0.0000 0.0007 -0.0010 0.0002 -0.0000 -0.0005 0.0001 -0.0000 -0.0000 -0.0013 0.0006 -0.0001 54. (1.97988) LP ( 2)Br 7 s( 0.35%)p99.99( 99.65%)d 0.02( 0.01%) 0.0000 0.0000 -0.0001 0.0589 -0.0004 -0.0015 -0.0001 -0.0000 -0.0000 0.0000 -0.0001 0.8436 0.0121 -0.0016 0.0008 -0.0001 0.0000 -0.0000 0.0000 0.3539 0.0052 -0.0018 0.0002 0.0000 -0.0000 0.0000 -0.0001 -0.3993 -0.0038 0.0012 0.0006 0.0000 0.0000 0.0000 -0.0018 -0.0006 0.0000 -0.0001 0.0049 0.0006 -0.0002 -0.0000 0.0050 0.0009 -0.0002 -0.0001 0.0020 -0.0019 -0.0001 0.0001 -0.0034 0.0009 0.0002 55. (1.97638) LP ( 3)Br 7 s( 0.03%)p99.99( 99.96%)d 0.27( 0.01%) 0.0000 0.0000 -0.0000 0.0172 0.0014 0.0018 -0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.1328 -0.0014 -0.0004 0.0001 0.0000 -0.0000 0.0000 -0.0000 0.8630 0.0103 -0.0013 -0.0002 -0.0001 0.0000 0.0000 -0.0000 0.4870 0.0050 0.0002 -0.0006 -0.0001 0.0000 -0.0001 0.0031 -0.0007 -0.0001 -0.0000 0.0007 -0.0001 -0.0000 -0.0001 0.0066 0.0008 -0.0004 -0.0000 0.0005 -0.0015 -0.0001 -0.0001 0.0047 -0.0012 -0.0004 56. (1.99662) LP ( 1)Br 10 s( 88.28%)p 0.13( 11.72%)d 0.00( 0.00%) -0.0000 -0.0000 -0.0001 0.9396 0.0068 0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0001 0.2194 -0.0044 0.0009 -0.0005 0.0001 0.0000 -0.0000 -0.0000 -0.0872 0.0045 -0.0007 0.0005 -0.0001 -0.0000 0.0000 -0.0001 -0.2476 0.0102 -0.0017 0.0010 -0.0002 -0.0000 0.0000 0.0014 -0.0000 0.0001 0.0000 0.0022 -0.0007 0.0002 -0.0000 -0.0007 0.0010 -0.0002 -0.0000 -0.0005 0.0001 -0.0000 -0.0000 -0.0013 0.0006 -0.0001 57. (1.97988) LP ( 2)Br 10 s( 0.35%)p99.99( 99.65%)d 0.02( 0.01%) 0.0000 0.0000 -0.0001 0.0589 -0.0004 -0.0015 -0.0001 -0.0000 -0.0000 -0.0000 0.0001 -0.8436 -0.0121 0.0016 -0.0008 0.0001 -0.0000 0.0000 -0.0000 -0.3539 -0.0052 0.0018 -0.0002 -0.0000 0.0000 0.0000 -0.0001 -0.3993 -0.0038 0.0012 0.0006 0.0000 0.0000 0.0000 -0.0018 -0.0006 0.0000 0.0001 -0.0049 -0.0006 0.0002 0.0000 -0.0050 -0.0009 0.0002 -0.0001 0.0020 -0.0019 -0.0001 0.0001 -0.0034 0.0009 0.0002 58. (1.97638) LP ( 3)Br 10 s( 0.03%)p99.99( 99.96%)d 0.27( 0.01%) 0.0000 0.0000 -0.0000 0.0172 0.0014 0.0018 -0.0001 0.0000 0.0000 0.0000 0.0000 0.1328 0.0014 0.0004 -0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.8630 -0.0103 0.0013 0.0002 0.0001 -0.0000 0.0000 -0.0000 0.4870 0.0050 0.0002 -0.0006 -0.0001 0.0000 -0.0001 0.0031 -0.0007 -0.0001 0.0000 -0.0007 0.0001 0.0000 0.0001 -0.0066 -0.0008 0.0004 -0.0000 0.0005 -0.0015 -0.0001 -0.0001 0.0047 -0.0012 -0.0004 59. (0.00614) RY*( 1) C 1 s( 4.19%)p21.78( 91.35%)d 1.06( 4.45%) -0.0000 0.0159 0.1965 0.0553 -0.0005 -0.0179 0.3386 -0.1629 0.0037 -0.0336 0.8768 -0.0099 0.0356 -0.0007 -0.0176 -0.0171 0.0130 -0.1039 0.0129 -0.0097 0.0240 -0.0548 0.0397 -0.1282 -0.1032 0.0228 -0.0270 60. (0.00380) RY*( 2) C 1 s( 15.54%)p 5.01( 77.91%)d 0.42( 6.55%) 0.0000 -0.0115 0.3905 -0.0518 -0.0050 -0.0168 0.4644 -0.0737 0.0233 0.0125 -0.2709 0.0340 0.0023 0.0195 0.6657 0.1951 -0.0290 -0.0249 0.0786 -0.0073 0.0663 -0.0558 0.0555 0.0016 -0.0560 -0.0030 0.2120 61. (0.00105) RY*( 3) C 1 s( 21.94%)p 2.46( 53.98%)d 1.10( 24.08%) 0.0000 -0.0150 0.4675 0.0239 -0.0057 -0.0224 0.0351 -0.1910 0.0814 0.0178 -0.1967 0.2742 -0.0079 -0.0273 -0.5596 0.1431 0.2152 -0.1943 0.1772 0.1094 -0.1336 -0.1803 0.0687 0.0769 -0.0923 0.2040 0.2206 62. (0.00076) RY*( 4) C 1 s( 46.12%)p 0.78( 35.79%)d 0.39( 18.09%) 0.0000 -0.0008 -0.2083 0.6464 0.0030 0.0030 0.1684 -0.0089 -0.1269 -0.0008 -0.0376 -0.1981 0.0103 0.0170 -0.1322 0.5029 -0.0430 0.0161 0.0708 -0.2459 0.0338 0.2557 0.0334 0.0090 0.0369 0.1632 0.1394 63. (0.00066) RY*( 5) C 1 s( 37.18%)p 0.63( 23.51%)d 1.06( 39.31%) -0.0000 0.0061 0.3081 0.5261 -0.0057 -0.0031 -0.1375 0.1155 -0.1007 0.0068 -0.0115 -0.2141 0.0241 -0.0124 0.1476 -0.3127 0.1624 0.2480 -0.1930 0.3215 -0.0412 -0.2671 -0.0261 0.0031 0.1208 0.2959 -0.1227 64. (0.00047) RY*( 6) C 1 s( 4.88%)p16.17( 78.92%)d 3.32( 16.20%) 0.0000 0.0047 0.1650 0.1456 -0.0182 -0.0152 -0.6035 0.0658 -0.0487 0.0103 0.1968 0.4250 0.0316 0.0181 0.2855 0.2351 -0.2458 -0.2092 0.0916 -0.0590 0.1986 -0.0164 0.1657 0.1628 0.0095 0.0992 -0.0527 65. (0.00037) RY*( 7) C 1 s( 3.42%)p 4.36( 14.91%)d23.88( 81.67%) 0.0000 -0.0026 -0.0012 0.1849 -0.0040 -0.0094 -0.0336 -0.0820 -0.0171 0.0044 0.0121 0.1601 0.0327 0.0071 0.1363 -0.2152 -0.2216 -0.2287 0.1803 0.0620 -0.5204 0.2370 -0.6223 -0.0170 -0.0439 0.0140 0.1070 66. (0.00019) RY*( 8) C 1 s( 3.26%)p20.90( 68.19%)d 8.75( 28.55%) -0.0000 0.0054 0.1544 0.0796 0.0490 -0.0064 -0.2971 -0.2379 0.3941 0.0007 -0.0184 -0.4881 -0.2171 -0.0043 -0.0293 -0.0112 -0.3081 -0.1035 0.1484 0.1089 0.1145 -0.0457 0.0551 -0.3259 0.0095 -0.2273 0.2544 67. (0.00013) RY*( 9) C 1 s( 8.56%)p 4.61( 39.50%)d 6.07( 51.94%) 0.0000 0.0039 0.2373 0.1629 0.0522 0.0002 -0.1453 0.3645 0.0667 -0.0079 0.0648 0.0144 -0.0224 0.0151 0.0465 -0.0176 0.4784 -0.0158 0.0392 -0.4054 -0.1918 -0.0020 -0.0059 -0.0829 0.0591 -0.5448 0.0963 68. (0.00007) RY*(10) C 1 s( 5.34%)p 4.23( 22.56%)d13.51( 72.10%) 69. (0.00005) RY*(11) C 1 s( 3.51%)p 9.41( 33.04%)d18.08( 63.45%) 70. (0.00006) RY*(12) C 1 s( 11.95%)p 2.27( 27.14%)d 5.10( 60.90%) 71. (0.00003) RY*(13) C 1 s( 11.08%)p 3.05( 33.84%)d 4.97( 55.07%) 72. (0.00001) RY*(14) C 1 s( 0.20%)p99.99( 22.92%)d99.99( 76.88%) 73. (0.00000) RY*(15) C 1 s( 9.78%)p 8.39( 82.10%)d 0.83( 8.12%) 74. (0.00000) RY*(16) C 1 s( 99.08%)p 0.01( 0.58%)d 0.00( 0.34%) 75. (0.00001) RY*(17) C 1 s( 5.18%)p15.04( 77.93%)d 3.26( 16.89%) 76. (0.00001) RY*(18) C 1 s( 0.93%)p19.36( 18.04%)d86.98( 81.03%) 77. (0.00000) RY*(19) C 1 s( 0.17%)p14.13( 2.34%)d99.99( 97.49%) 78. (0.00001) RY*(20) C 1 s( 4.73%)p 1.06( 5.04%)d19.07( 90.23%) 79. (0.00001) RY*(21) C 1 s( 1.86%)p44.94( 83.39%)d 7.95( 14.76%) 80. (0.00001) RY*(22) C 1 s( 1.11%)p 6.71( 7.46%)d82.29( 91.43%) 81. (0.00461) RY*( 1) C 2 s( 3.63%)p25.20( 91.55%)d 1.33( 4.82%) 0.0000 -0.0174 0.1388 -0.1294 0.0002 -0.0241 0.6520 -0.0958 0.0142 0.0055 -0.2043 -0.0957 -0.0102 0.0246 -0.6508 -0.0526 -0.0497 0.0697 0.0470 0.0112 0.0860 -0.0847 -0.0392 0.0972 -0.0118 -0.1116 -0.0532 82. (0.00161) RY*( 2) C 2 s( 8.56%)p 6.52( 55.79%)d 4.17( 35.65%) -0.0000 0.0207 0.2916 0.0066 0.0067 -0.0140 0.3481 -0.1110 0.0672 -0.0133 0.4228 -0.1424 0.0299 -0.0198 0.3865 -0.2628 0.0278 -0.0192 0.2792 -0.1892 0.2177 -0.0249 0.3831 0.1697 0.0869 -0.0699 0.0799 83. (0.00087) RY*( 3) C 2 s( 0.34%)p99.99( 90.29%)d27.22( 9.37%) -0.0000 -0.0025 0.0227 0.0540 0.0007 -0.0094 -0.1775 -0.1380 0.0703 0.0318 0.4420 0.5511 -0.2342 -0.0182 -0.3618 -0.3773 0.1368 -0.0295 -0.1126 -0.0727 0.0577 0.1109 -0.0278 -0.1424 0.0369 -0.1858 -0.0480 84. (0.00074) RY*( 4) C 2 s( 66.07%)p 0.36( 24.04%)d 0.15( 9.89%) -0.0000 0.0008 0.3883 0.7141 -0.0004 -0.0037 -0.2122 0.1665 0.1296 -0.0055 -0.0064 -0.2944 0.0481 -0.0017 -0.1996 -0.1386 0.0517 -0.1195 0.0316 0.0365 0.0738 -0.2223 -0.1475 0.0255 -0.0387 0.0261 -0.0530 85. (0.00066) RY*( 5) C 2 s( 4.52%)p19.45( 87.93%)d 1.67( 7.55%) -0.0000 0.0017 0.1487 0.1520 -0.0006 0.0002 0.0939 -0.0916 -0.0390 -0.0084 -0.6054 0.4138 0.2166 0.0012 0.2869 -0.4212 -0.1269 0.0602 0.0226 -0.1488 0.0048 0.0135 0.0148 -0.1412 -0.0687 -0.0875 -0.1283 86. (0.00028) RY*( 6) C 2 s( 8.50%)p 7.61( 64.68%)d 3.16( 26.83%) 0.0000 -0.0039 0.1310 0.2567 -0.0436 0.0018 0.2277 -0.3136 0.2684 0.0055 0.0716 0.3119 0.1094 0.0080 0.1509 0.4671 0.2628 0.1677 0.1314 0.3888 -0.1705 -0.0732 -0.0428 -0.1405 0.0559 -0.1121 -0.0055 87. (0.00020) RY*( 7) C 2 s( 1.49%)p 5.05( 7.54%)d61.00( 90.97%) 0.0000 -0.0009 -0.0189 0.1199 -0.0136 0.0039 0.1335 0.0402 -0.0209 0.0001 0.0489 0.0005 0.1877 0.0051 0.0515 0.1082 -0.0590 -0.0883 -0.6719 0.1341 0.3248 0.1045 0.2487 -0.0037 0.3397 0.0449 -0.3699 88. (0.00019) RY*( 8) C 2 s( 55.99%)p 0.53( 29.49%)d 0.26( 14.52%) -0.0000 -0.0031 0.5663 -0.4882 -0.0294 -0.0092 -0.3942 0.0055 0.2084 -0.0147 -0.1949 0.0460 0.0725 -0.0092 -0.1262 0.0669 0.1731 0.0307 -0.0495 0.0734 0.0500 -0.2021 0.2708 0.0392 0.1244 0.0311 0.0415 89. (0.00010) RY*( 9) C 2 s( 22.01%)p 0.53( 11.76%)d 3.01( 66.22%) -0.0000 0.0004 0.4516 -0.1211 0.0397 0.0003 0.0866 0.1244 0.0247 -0.0093 0.1162 0.0541 -0.1347 -0.0095 0.1023 0.0307 -0.2188 0.0994 0.0847 0.0523 -0.0622 0.4929 -0.4500 0.0537 0.1039 0.3377 -0.2558 90. (0.00007) RY*(10) C 2 s( 0.84%)p65.66( 55.10%)d52.51( 44.06%) 91. (0.00005) RY*(11) C 2 s( 0.25%)p92.78( 22.96%)d99.99( 76.79%) 92. (0.00004) RY*(12) C 2 s( 1.46%)p26.67( 38.88%)d40.94( 59.67%) 93. (0.00002) RY*(13) C 2 s( 2.86%)p 6.76( 19.34%)d27.21( 77.80%) 94. (0.00001) RY*(14) C 2 s( 2.71%)p12.27( 33.31%)d23.58( 63.98%) 95. (0.00001) RY*(15) C 2 s( 5.56%)p 3.54( 19.70%)d13.44( 74.73%) 96. (0.00000) RY*(16) C 2 s( 4.30%)p 1.89( 8.14%)d20.37( 87.56%) 97. (0.00001) RY*(17) C 2 s( 1.14%)p64.64( 73.44%)d22.37( 25.42%) 98. (0.00001) RY*(18) C 2 s( 1.12%)p17.85( 20.07%)d70.08( 78.80%) 99. (0.00000) RY*(19) C 2 s( 98.23%)p 0.01( 1.12%)d 0.01( 0.64%) 100. (0.00001) RY*(20) C 2 s( 2.08%)p 2.99( 6.22%)d44.09( 91.70%) 101. (0.00000) RY*(21) C 2 s( 0.41%)p99.99( 54.16%)d99.99( 45.43%) 102. (0.00000) RY*(22) C 2 s( 7.94%)p10.69( 84.85%)d 0.91( 7.21%) 103. (0.00461) RY*( 1) C 3 s( 3.63%)p25.20( 91.55%)d 1.33( 4.82%) 0.0000 -0.0174 0.1388 -0.1294 0.0002 0.0241 -0.6520 0.0958 -0.0142 -0.0055 0.2043 0.0957 0.0102 0.0246 -0.6508 -0.0526 -0.0497 0.0697 0.0470 -0.0112 -0.0860 0.0847 0.0392 0.0972 -0.0118 -0.1116 -0.0532 104. (0.00161) RY*( 2) C 3 s( 8.56%)p 6.52( 55.79%)d 4.17( 35.65%) -0.0000 0.0207 0.2916 0.0066 0.0067 0.0140 -0.3481 0.1110 -0.0672 0.0133 -0.4228 0.1424 -0.0299 -0.0198 0.3865 -0.2628 0.0278 -0.0192 0.2792 0.1892 -0.2177 0.0249 -0.3831 0.1697 0.0869 -0.0699 0.0799 105. (0.00087) RY*( 3) C 3 s( 0.34%)p99.99( 90.29%)d27.22( 9.37%) -0.0000 -0.0025 0.0227 0.0540 0.0007 0.0094 0.1775 0.1380 -0.0703 -0.0318 -0.4420 -0.5511 0.2342 -0.0182 -0.3618 -0.3773 0.1368 -0.0295 -0.1126 0.0727 -0.0577 -0.1109 0.0278 -0.1424 0.0369 -0.1858 -0.0480 106. (0.00074) RY*( 4) C 3 s( 66.07%)p 0.36( 24.04%)d 0.15( 9.89%) -0.0000 0.0008 0.3883 0.7141 -0.0004 0.0037 0.2122 -0.1665 -0.1296 0.0055 0.0064 0.2944 -0.0481 -0.0017 -0.1996 -0.1386 0.0517 -0.1195 0.0316 -0.0365 -0.0738 0.2223 0.1475 0.0255 -0.0387 0.0261 -0.0530 107. (0.00066) RY*( 5) C 3 s( 4.52%)p19.45( 87.93%)d 1.67( 7.55%) -0.0000 0.0017 0.1487 0.1520 -0.0006 -0.0002 -0.0939 0.0916 0.0390 0.0084 0.6054 -0.4138 -0.2166 0.0012 0.2869 -0.4212 -0.1269 0.0602 0.0226 0.1488 -0.0048 -0.0135 -0.0148 -0.1412 -0.0687 -0.0875 -0.1283 108. (0.00028) RY*( 6) C 3 s( 8.50%)p 7.61( 64.68%)d 3.16( 26.83%) 0.0000 -0.0039 0.1310 0.2567 -0.0436 -0.0018 -0.2277 0.3136 -0.2684 -0.0055 -0.0716 -0.3119 -0.1094 0.0080 0.1509 0.4671 0.2628 0.1677 0.1314 -0.3888 0.1705 0.0732 0.0428 -0.1405 0.0559 -0.1121 -0.0055 109. (0.00020) RY*( 7) C 3 s( 1.49%)p 5.05( 7.54%)d61.00( 90.97%) 0.0000 -0.0009 -0.0189 0.1199 -0.0136 -0.0039 -0.1335 -0.0402 0.0209 -0.0001 -0.0489 -0.0005 -0.1877 0.0051 0.0515 0.1082 -0.0590 -0.0883 -0.6719 -0.1341 -0.3248 -0.1045 -0.2487 -0.0037 0.3397 0.0449 -0.3699 110. (0.00019) RY*( 8) C 3 s( 55.99%)p 0.53( 29.49%)d 0.26( 14.52%) -0.0000 -0.0031 0.5663 -0.4882 -0.0294 0.0092 0.3942 -0.0055 -0.2084 0.0147 0.1949 -0.0460 -0.0725 -0.0092 -0.1262 0.0669 0.1731 0.0307 -0.0495 -0.0734 -0.0500 0.2021 -0.2708 0.0392 0.1244 0.0311 0.0415 111. (0.00010) RY*( 9) C 3 s( 22.01%)p 0.53( 11.76%)d 3.01( 66.22%) -0.0000 0.0004 0.4516 -0.1211 0.0397 -0.0003 -0.0866 -0.1244 -0.0247 0.0093 -0.1162 -0.0541 0.1347 -0.0095 0.1023 0.0307 -0.2188 0.0994 0.0847 -0.0523 0.0622 -0.4929 0.4500 0.0537 0.1039 0.3377 -0.2558 112. (0.00007) RY*(10) C 3 s( 0.84%)p65.66( 55.10%)d52.51( 44.06%) 113. (0.00005) RY*(11) C 3 s( 0.25%)p92.78( 22.96%)d99.99( 76.79%) 114. (0.00004) RY*(12) C 3 s( 1.46%)p26.67( 38.88%)d40.94( 59.67%) 115. (0.00002) RY*(13) C 3 s( 2.86%)p 6.76( 19.34%)d27.21( 77.80%) 116. (0.00001) RY*(14) C 3 s( 2.71%)p12.27( 33.31%)d23.58( 63.98%) 117. (0.00001) RY*(15) C 3 s( 5.56%)p 3.54( 19.70%)d13.44( 74.73%) 118. (0.00000) RY*(16) C 3 s( 4.30%)p 1.89( 8.14%)d20.37( 87.56%) 119. (0.00001) RY*(17) C 3 s( 1.14%)p64.64( 73.44%)d22.37( 25.42%) 120. (0.00001) RY*(18) C 3 s( 1.12%)p17.85( 20.07%)d70.08( 78.80%) 121. (0.00000) RY*(19) C 3 s( 98.23%)p 0.01( 1.12%)d 0.01( 0.64%) 122. (0.00001) RY*(20) C 3 s( 2.08%)p 2.99( 6.22%)d44.09( 91.70%) 123. (0.00000) RY*(21) C 3 s( 0.41%)p99.99( 54.16%)d99.99( 45.43%) 124. (0.00000) RY*(22) C 3 s( 7.94%)p10.69( 84.85%)d 0.91( 7.21%) 125. (0.00614) RY*( 1) C 4 s( 4.19%)p21.78( 91.35%)d 1.06( 4.45%) -0.0000 0.0159 0.1965 0.0553 -0.0005 0.0179 -0.3386 0.1629 -0.0037 0.0336 -0.8768 0.0099 -0.0356 -0.0007 -0.0176 -0.0171 0.0130 -0.1039 0.0129 0.0097 -0.0240 0.0548 -0.0397 -0.1282 -0.1032 0.0228 -0.0270 126. (0.00380) RY*( 2) C 4 s( 15.54%)p 5.01( 77.91%)d 0.42( 6.55%) 0.0000 -0.0115 0.3905 -0.0518 -0.0050 0.0168 -0.4644 0.0737 -0.0233 -0.0125 0.2709 -0.0340 -0.0023 0.0195 0.6657 0.1951 -0.0290 -0.0249 0.0786 0.0073 -0.0663 0.0558 -0.0555 0.0016 -0.0560 -0.0030 0.2120 127. (0.00105) RY*( 3) C 4 s( 21.94%)p 2.46( 53.98%)d 1.10( 24.08%) 0.0000 -0.0150 0.4675 0.0239 -0.0057 0.0224 -0.0351 0.1910 -0.0814 -0.0178 0.1967 -0.2742 0.0079 -0.0273 -0.5596 0.1431 0.2152 -0.1943 0.1772 -0.1094 0.1336 0.1803 -0.0687 0.0769 -0.0923 0.2040 0.2206 128. (0.00076) RY*( 4) C 4 s( 46.12%)p 0.78( 35.79%)d 0.39( 18.09%) -0.0000 -0.0008 -0.2083 0.6464 0.0030 -0.0030 -0.1684 0.0089 0.1269 0.0008 0.0376 0.1981 -0.0103 0.0170 -0.1322 0.5029 -0.0430 0.0161 0.0708 0.2459 -0.0338 -0.2557 -0.0334 0.0090 0.0369 0.1632 0.1394 129. (0.00066) RY*( 5) C 4 s( 37.18%)p 0.63( 23.51%)d 1.06( 39.31%) 0.0000 0.0061 0.3081 0.5261 -0.0057 0.0031 0.1375 -0.1155 0.1007 -0.0068 0.0115 0.2141 -0.0241 -0.0124 0.1476 -0.3127 0.1624 0.2480 -0.1930 -0.3215 0.0412 0.2671 0.0261 0.0031 0.1208 0.2959 -0.1227 130. (0.00047) RY*( 6) C 4 s( 4.88%)p16.17( 78.92%)d 3.32( 16.20%) 0.0000 0.0047 0.1650 0.1456 -0.0182 0.0152 0.6035 -0.0658 0.0487 -0.0103 -0.1968 -0.4250 -0.0316 0.0181 0.2855 0.2351 -0.2458 -0.2092 0.0916 0.0590 -0.1986 0.0164 -0.1657 0.1628 0.0095 0.0992 -0.0527 131. (0.00037) RY*( 7) C 4 s( 3.42%)p 4.36( 14.91%)d23.88( 81.67%) 0.0000 -0.0026 -0.0012 0.1849 -0.0040 0.0094 0.0336 0.0820 0.0171 -0.0044 -0.0121 -0.1601 -0.0327 0.0071 0.1363 -0.2152 -0.2216 -0.2287 0.1803 -0.0620 0.5204 -0.2370 0.6223 -0.0170 -0.0439 0.0140 0.1070 132. (0.00019) RY*( 8) C 4 s( 3.26%)p20.90( 68.19%)d 8.75( 28.55%) 0.0000 0.0054 0.1544 0.0796 0.0490 0.0064 0.2971 0.2379 -0.3941 -0.0007 0.0184 0.4881 0.2171 -0.0043 -0.0293 -0.0112 -0.3081 -0.1035 0.1484 -0.1089 -0.1145 0.0457 -0.0551 -0.3259 0.0095 -0.2273 0.2544 133. (0.00013) RY*( 9) C 4 s( 8.56%)p 4.61( 39.50%)d 6.07( 51.94%) -0.0000 0.0039 0.2373 0.1629 0.0522 -0.0002 0.1453 -0.3645 -0.0667 0.0079 -0.0648 -0.0144 0.0224 0.0151 0.0465 -0.0176 0.4784 -0.0158 0.0392 0.4054 0.1918 0.0020 0.0059 -0.0829 0.0591 -0.5448 0.0963 134. (0.00007) RY*(10) C 4 s( 5.34%)p 4.23( 22.56%)d13.51( 72.10%) 135. (0.00005) RY*(11) C 4 s( 3.51%)p 9.41( 33.04%)d18.08( 63.45%) 136. (0.00006) RY*(12) C 4 s( 11.95%)p 2.27( 27.14%)d 5.10( 60.90%) 137. (0.00003) RY*(13) C 4 s( 11.08%)p 3.05( 33.84%)d 4.97( 55.07%) 138. (0.00001) RY*(14) C 4 s( 0.20%)p99.99( 22.92%)d99.99( 76.88%) 139. (0.00000) RY*(15) C 4 s( 9.78%)p 8.39( 82.10%)d 0.83( 8.12%) 140. (0.00000) RY*(16) C 4 s( 99.08%)p 0.01( 0.58%)d 0.00( 0.34%) 141. (0.00001) RY*(17) C 4 s( 5.18%)p15.04( 77.93%)d 3.26( 16.89%) 142. (0.00001) RY*(18) C 4 s( 0.93%)p19.36( 18.04%)d86.98( 81.03%) 143. (0.00000) RY*(19) C 4 s( 0.17%)p14.13( 2.34%)d99.99( 97.49%) 144. (0.00001) RY*(20) C 4 s( 4.73%)p 1.06( 5.04%)d19.07( 90.23%) 145. (0.00001) RY*(21) C 4 s( 1.86%)p44.94( 83.39%)d 7.95( 14.76%) 146. (0.00001) RY*(22) C 4 s( 1.11%)p 6.71( 7.46%)d82.29( 91.43%) 147. (0.00674) RY*( 1) C 5 s( 9.54%)p 8.83( 84.24%)d 0.65( 6.22%) -0.0000 0.0086 0.2995 -0.0740 0.0118 0.0348 -0.8002 0.0577 -0.1005 -0.0043 0.2424 0.0900 -0.0472 -0.0342 0.3409 -0.0287 0.0154 0.0498 0.1042 0.0306 0.0610 -0.0954 -0.0097 0.0974 0.0059 -0.1594 -0.0074 148. (0.00530) RY*( 2) C 5 s( 0.03%)p99.99( 90.03%)d99.99( 9.94%) 0.0000 -0.0034 -0.0095 0.0124 0.0027 0.0143 0.2224 0.0812 -0.0268 -0.0322 -0.4466 -0.1367 0.0457 0.0038 0.7865 0.0588 -0.0048 -0.0774 -0.0374 -0.0574 0.0309 0.0563 -0.0660 -0.0244 -0.0119 -0.2809 -0.0252 149. (0.00427) RY*( 3) C 5 s( 0.13%)p99.99( 72.30%)d99.99( 27.57%) -0.0000 -0.0094 0.0263 -0.0235 -0.0012 -0.0003 0.4151 0.0031 -0.0196 0.0299 0.6705 0.0760 -0.0497 0.0031 0.2896 0.0874 -0.0008 0.0020 -0.0114 -0.2600 0.0400 -0.3104 -0.0034 0.3303 -0.0263 0.0144 -0.0048 150. (0.00221) RY*( 4) C 5 s( 25.39%)p 1.20( 30.55%)d 1.74( 44.06%) -0.0000 0.0088 0.4861 -0.1321 -0.0067 0.0153 0.1342 -0.0815 -0.1276 0.0151 -0.2731 0.3009 -0.0962 0.0387 -0.2774 0.0927 -0.0517 -0.1235 0.1422 -0.3780 0.0546 0.0502 0.2055 0.2363 0.0411 -0.3836 0.0994 151. (0.00085) RY*( 5) C 5 s( 55.54%)p 0.25( 13.74%)d 0.55( 30.72%) 0.0000 -0.0025 0.1575 0.7274 -0.0393 0.0166 0.0105 0.0581 -0.0000 -0.0197 0.2006 -0.2477 -0.0329 -0.0213 -0.1320 0.0718 -0.0866 -0.2590 0.0515 0.0016 -0.0480 -0.0037 -0.0979 -0.2206 -0.1444 -0.3908 -0.0582 152. (0.00067) RY*( 6) C 5 s( 24.71%)p 1.45( 35.90%)d 1.59( 39.39%) -0.0000 0.0011 -0.1800 0.4631 -0.0159 -0.0085 -0.1876 -0.1794 0.0626 0.0037 -0.2635 0.2324 -0.1271 -0.0003 0.0862 0.3662 -0.0810 -0.1132 -0.0038 -0.1803 0.2526 -0.2245 0.1281 0.1832 0.0628 0.4223 0.0454 153. (0.00052) RY*( 7) C 5 s( 16.10%)p 1.22( 19.60%)d 3.99( 64.30%) 0.0000 0.0098 0.3973 0.0488 -0.0253 0.0205 0.0790 0.1502 -0.1204 -0.0070 -0.1673 -0.3069 0.0729 -0.0149 -0.1163 0.0920 -0.0510 0.4346 -0.3627 0.1574 0.1839 -0.4761 0.0394 0.0110 0.1445 0.0440 -0.1131 154. (0.00039) RY*( 8) C 5 s( 4.94%)p 5.64( 27.87%)d13.59( 67.19%) 0.0000 -0.0111 0.2169 -0.0432 0.0201 -0.0046 -0.0449 -0.1614 0.0697 -0.0030 0.1686 -0.0661 0.1597 0.0278 0.0649 0.4178 -0.0887 0.2660 -0.2339 -0.3971 0.0199 0.5020 -0.0950 -0.2933 -0.0156 0.1645 -0.1185 155. (0.00023) RY*( 9) C 5 s( 13.27%)p 0.62( 8.26%)d 5.91( 78.47%) -0.0000 -0.0017 0.3217 0.1673 -0.0345 0.0050 0.1291 -0.0054 -0.0729 0.0024 -0.1071 0.1548 0.0992 -0.0062 0.0658 -0.0809 -0.0662 0.2718 0.4358 0.0692 -0.2236 -0.0282 -0.5069 0.0203 -0.1716 0.3043 0.2931 156. (0.00018) RY*(10) C 5 s( 7.61%)p 6.30( 47.93%)d 5.84( 44.46%) 0.0000 -0.0021 0.0117 0.2734 -0.0349 0.0058 0.0812 0.2190 -0.2008 -0.0093 0.0766 0.0920 -0.1270 -0.0038 0.1213 -0.5278 -0.2460 0.2465 0.0747 -0.1502 0.1808 0.2747 0.3462 -0.1194 0.3016 0.1469 0.0302 157. (0.00010) RY*(11) C 5 s( 3.48%)p13.73( 47.84%)d13.97( 48.68%) 0.0000 -0.0040 0.1859 0.0080 -0.0136 0.0095 0.1629 -0.4129 0.1183 -0.0087 0.1121 0.4473 -0.1062 -0.0198 0.1627 0.0729 -0.1051 0.0436 -0.1076 0.4959 -0.0205 -0.0693 0.2465 -0.3846 0.0011 -0.0929 0.0699 158. (0.00008) RY*(12) C 5 s( 3.50%)p13.37( 46.83%)d14.17( 49.66%) 159. (0.00005) RY*(13) C 5 s( 4.29%)p 5.63( 24.12%)d16.70( 71.60%) 160. (0.00005) RY*(14) C 5 s( 18.83%)p 0.86( 16.27%)d 3.45( 64.89%) 161. (0.00005) RY*(15) C 5 s( 3.10%)p15.58( 48.31%)d15.66( 48.59%) 162. (0.00001) RY*(16) C 5 s( 2.37%)p 1.66( 3.94%)d39.52( 93.69%) 163. (0.00000) RY*(17) C 5 s( 98.04%)p 0.01( 0.66%)d 0.01( 1.31%) 164. (0.00001) RY*(18) C 5 s( 4.13%)p18.39( 75.98%)d 4.81( 19.88%) 165. (0.00001) RY*(19) C 5 s( 0.19%)p99.99( 61.64%)d99.99( 38.17%) 166. (0.00001) RY*(20) C 5 s( 0.54%)p35.86( 19.33%)d99.99( 80.13%) 167. (0.00001) RY*(21) C 5 s( 0.09%)p99.99( 36.84%)d99.99( 63.08%) 168. (0.00001) RY*(22) C 5 s( 4.07%)p21.76( 88.61%)d 1.80( 7.32%) 169. (0.00674) RY*( 1) C 6 s( 9.54%)p 8.83( 84.24%)d 0.65( 6.22%) -0.0000 0.0086 0.2995 -0.0740 0.0118 -0.0348 0.8002 -0.0577 0.1005 0.0043 -0.2424 -0.0900 0.0472 -0.0342 0.3409 -0.0287 0.0154 0.0498 0.1042 -0.0306 -0.0610 0.0954 0.0097 0.0974 0.0059 -0.1594 -0.0074 170. (0.00530) RY*( 2) C 6 s( 0.03%)p99.99( 90.03%)d99.99( 9.94%) 0.0000 -0.0034 -0.0095 0.0124 0.0027 -0.0143 -0.2224 -0.0812 0.0268 0.0322 0.4466 0.1367 -0.0457 0.0038 0.7865 0.0588 -0.0048 -0.0774 -0.0374 0.0574 -0.0309 -0.0563 0.0660 -0.0244 -0.0119 -0.2809 -0.0252 171. (0.00427) RY*( 3) C 6 s( 0.13%)p99.99( 72.30%)d99.99( 27.57%) -0.0000 -0.0094 0.0263 -0.0235 -0.0012 0.0003 -0.4151 -0.0031 0.0196 -0.0299 -0.6705 -0.0760 0.0497 0.0031 0.2896 0.0874 -0.0008 0.0020 -0.0114 0.2600 -0.0400 0.3104 0.0034 0.3303 -0.0263 0.0144 -0.0048 172. (0.00221) RY*( 4) C 6 s( 25.39%)p 1.20( 30.55%)d 1.74( 44.06%) -0.0000 0.0088 0.4861 -0.1321 -0.0067 -0.0153 -0.1342 0.0815 0.1276 -0.0151 0.2731 -0.3009 0.0962 0.0387 -0.2774 0.0927 -0.0517 -0.1235 0.1422 0.3780 -0.0546 -0.0502 -0.2055 0.2363 0.0411 -0.3836 0.0994 173. (0.00085) RY*( 5) C 6 s( 55.54%)p 0.25( 13.74%)d 0.55( 30.72%) 0.0000 -0.0025 0.1575 0.7274 -0.0393 -0.0166 -0.0105 -0.0581 0.0000 0.0197 -0.2006 0.2477 0.0329 -0.0213 -0.1320 0.0718 -0.0866 -0.2590 0.0515 -0.0016 0.0480 0.0037 0.0979 -0.2206 -0.1444 -0.3908 -0.0582 174. (0.00067) RY*( 6) C 6 s( 24.71%)p 1.45( 35.90%)d 1.59( 39.39%) -0.0000 0.0011 -0.1800 0.4631 -0.0159 0.0085 0.1876 0.1794 -0.0626 -0.0037 0.2635 -0.2324 0.1271 -0.0003 0.0862 0.3662 -0.0810 -0.1132 -0.0038 0.1803 -0.2526 0.2245 -0.1281 0.1832 0.0628 0.4223 0.0454 175. (0.00052) RY*( 7) C 6 s( 16.10%)p 1.22( 19.60%)d 3.99( 64.30%) 0.0000 0.0098 0.3973 0.0488 -0.0253 -0.0205 -0.0790 -0.1502 0.1204 0.0070 0.1673 0.3069 -0.0729 -0.0149 -0.1163 0.0920 -0.0510 0.4346 -0.3627 -0.1574 -0.1839 0.4761 -0.0394 0.0110 0.1445 0.0440 -0.1131 176. (0.00039) RY*( 8) C 6 s( 4.94%)p 5.64( 27.87%)d13.59( 67.19%) 0.0000 -0.0111 0.2169 -0.0432 0.0201 0.0046 0.0449 0.1614 -0.0697 0.0030 -0.1686 0.0661 -0.1597 0.0278 0.0649 0.4178 -0.0887 0.2660 -0.2339 0.3971 -0.0199 -0.5020 0.0950 -0.2933 -0.0156 0.1645 -0.1185 177. (0.00023) RY*( 9) C 6 s( 13.27%)p 0.62( 8.26%)d 5.91( 78.47%) -0.0000 -0.0017 0.3217 0.1673 -0.0345 -0.0050 -0.1291 0.0054 0.0729 -0.0024 0.1071 -0.1548 -0.0992 -0.0062 0.0658 -0.0809 -0.0662 0.2718 0.4358 -0.0692 0.2236 0.0282 0.5069 0.0203 -0.1716 0.3043 0.2931 178. (0.00018) RY*(10) C 6 s( 7.61%)p 6.30( 47.93%)d 5.84( 44.46%) 0.0000 -0.0021 0.0117 0.2734 -0.0349 -0.0058 -0.0812 -0.2190 0.2008 0.0093 -0.0766 -0.0920 0.1270 -0.0038 0.1213 -0.5278 -0.2460 0.2465 0.0747 0.1502 -0.1808 -0.2747 -0.3462 -0.1194 0.3016 0.1469 0.0302 179. (0.00010) RY*(11) C 6 s( 3.48%)p13.73( 47.84%)d13.97( 48.68%) 0.0000 -0.0040 0.1859 0.0080 -0.0136 -0.0095 -0.1629 0.4129 -0.1183 0.0087 -0.1121 -0.4473 0.1062 -0.0198 0.1627 0.0729 -0.1051 0.0436 -0.1076 -0.4959 0.0205 0.0693 -0.2465 -0.3846 0.0011 -0.0929 0.0699 180. (0.00008) RY*(12) C 6 s( 3.50%)p13.37( 46.83%)d14.17( 49.66%) 181. (0.00005) RY*(13) C 6 s( 4.29%)p 5.63( 24.12%)d16.70( 71.60%) 182. (0.00005) RY*(14) C 6 s( 18.83%)p 0.86( 16.27%)d 3.45( 64.89%) 183. (0.00005) RY*(15) C 6 s( 3.10%)p15.58( 48.31%)d15.66( 48.59%) 184. (0.00001) RY*(16) C 6 s( 2.37%)p 1.66( 3.94%)d39.52( 93.69%) 185. (0.00000) RY*(17) C 6 s( 98.04%)p 0.01( 0.66%)d 0.01( 1.31%) 186. (0.00001) RY*(18) C 6 s( 4.13%)p18.39( 75.98%)d 4.81( 19.88%) 187. (0.00001) RY*(19) C 6 s( 0.19%)p99.99( 61.64%)d99.99( 38.17%) 188. (0.00001) RY*(20) C 6 s( 0.54%)p35.86( 19.33%)d99.99( 80.13%) 189. (0.00001) RY*(21) C 6 s( 0.09%)p99.99( 36.84%)d99.99( 63.08%) 190. (0.00001) RY*(22) C 6 s( 4.07%)p21.76( 88.61%)d 1.80( 7.32%) 191. (0.00170) RY*( 1)Br 7 s( 14.16%)p 3.62( 51.29%)d 2.44( 34.55%) 0.0000 -0.0000 -0.0000 -0.0015 -0.0042 0.3761 0.0128 -0.0001 -0.0000 0.0000 -0.0000 0.0034 -0.5521 -0.3003 -0.0090 -0.0143 0.0001 -0.0000 -0.0000 0.0035 -0.1888 0.1342 -0.0013 -0.0080 0.0004 -0.0000 0.0000 -0.0048 0.1775 -0.1789 -0.0185 0.0065 -0.0005 0.0000 0.0598 0.1212 0.0057 -0.0000 0.2523 -0.0775 -0.0180 -0.0000 0.0670 -0.0921 -0.0027 0.0000 0.4046 0.0344 -0.0145 -0.0000 -0.2810 0.0080 0.0073 192. (0.00124) RY*( 2)Br 7 s( 7.81%)p 6.68( 52.18%)d 5.12( 40.01%) 0.0000 -0.0000 -0.0000 -0.0057 -0.1565 0.2315 -0.0058 -0.0002 0.0000 0.0000 -0.0000 -0.0166 0.0564 0.0167 0.0026 0.0040 -0.0001 0.0000 -0.0000 0.0149 -0.3572 -0.0442 -0.0008 -0.0121 0.0003 0.0000 0.0000 -0.0246 -0.5931 -0.1876 0.0230 0.0020 0.0004 -0.0000 0.2226 0.0078 -0.0073 0.0000 0.1251 -0.0385 -0.0015 -0.0000 0.0153 -0.0382 -0.0023 0.0000 0.1505 0.0241 -0.0039 0.0000 0.5543 -0.0325 -0.0075 193. (0.00110) RY*( 3)Br 7 s( 17.07%)p 3.58( 61.15%)d 1.28( 21.78%) 0.0000 -0.0000 -0.0000 -0.0076 -0.1393 0.3888 -0.0100 0.0008 -0.0000 0.0000 -0.0000 -0.0230 -0.1688 0.0261 0.0036 0.0007 0.0001 0.0000 -0.0000 0.0138 0.6738 0.1329 -0.0166 0.0100 -0.0004 0.0000 0.0000 -0.0369 -0.2990 -0.1333 -0.0279 0.0127 -0.0001 -0.0000 -0.1927 0.0603 -0.0015 0.0000 0.0891 -0.0243 0.0029 -0.0000 -0.3494 0.0948 0.0037 0.0000 -0.1923 0.0091 0.0002 0.0000 0.0164 0.0116 -0.0013 194. (0.00042) RY*( 4)Br 7 s( 22.47%)p 0.35( 7.82%)d 3.10( 69.71%) -0.0000 0.0000 0.0000 0.0064 0.2790 0.3831 -0.0003 0.0015 0.0004 -0.0000 0.0000 0.0098 -0.0037 -0.0266 -0.0353 -0.0006 0.0003 -0.0000 0.0000 -0.0139 0.0113 -0.1987 0.0904 -0.0007 -0.0005 -0.0000 -0.0000 0.0169 -0.0489 -0.1500 -0.0537 -0.0089 0.0001 0.0000 -0.3195 -0.1863 0.0167 0.0000 -0.1235 -0.0283 -0.0016 0.0000 0.6466 0.2579 -0.0052 -0.0000 -0.1962 -0.1407 0.0049 -0.0000 0.0288 0.0069 -0.0132 195. (0.00036) RY*( 5)Br 7 s( 15.89%)p 2.67( 42.44%)d 2.62( 41.67%) -0.0000 0.0000 0.0000 0.0077 0.1947 0.3477 -0.0065 -0.0025 -0.0004 -0.0000 0.0000 0.0255 0.1920 0.1087 -0.0117 0.0020 0.0001 -0.0000 0.0000 -0.0111 -0.1952 0.4799 -0.0435 -0.0095 0.0001 -0.0000 -0.0000 0.0313 0.1562 -0.2803 -0.0218 0.0033 0.0005 0.0000 0.2566 0.0861 -0.0039 -0.0000 -0.5158 -0.0359 0.0121 0.0000 -0.1608 -0.0629 0.0066 -0.0000 -0.2034 0.0278 0.0052 -0.0000 -0.0619 -0.0094 -0.0005 196. (0.00016) RY*( 6)Br 7 s( 0.08%)p99.99( 14.40%)d99.99( 85.52%) -0.0000 -0.0000 0.0000 -0.0010 0.0133 0.0201 0.0152 0.0005 -0.0003 0.0000 0.0000 -0.0041 0.0892 -0.1435 0.0076 0.0011 -0.0002 0.0000 0.0000 -0.0005 -0.0978 0.2720 0.0760 -0.0083 0.0009 0.0000 -0.0000 -0.0001 -0.0792 0.1332 0.0378 -0.0233 -0.0000 -0.0000 0.3176 0.1245 0.0055 0.0000 0.5132 0.2499 -0.0016 0.0000 0.1285 0.1243 0.0273 -0.0000 -0.4875 -0.3004 0.0164 0.0000 -0.1772 -0.1427 0.0181 197. (0.00010) RY*( 7)Br 7 s( 2.61%)p26.81( 70.03%)d10.47( 27.35%) -0.0000 -0.0000 -0.0000 0.0005 0.1587 0.0301 0.0035 0.0057 0.0006 0.0000 -0.0000 -0.0059 -0.0088 -0.0197 -0.1075 0.0184 -0.0001 0.0000 0.0000 0.0080 -0.1839 0.4182 0.0400 -0.0318 0.0001 0.0000 0.0000 -0.0034 -0.4043 0.5544 -0.0634 -0.0410 0.0001 -0.0000 -0.3492 -0.1567 0.0156 0.0000 -0.0826 -0.1304 -0.0180 0.0000 -0.0245 -0.0481 -0.0120 0.0000 0.1177 0.1094 -0.0050 0.0000 -0.1928 -0.1911 0.0076 198. (0.00005) RY*( 8)Br 7 s( 4.95%)p12.24( 60.58%)d 6.97( 34.47%) 199. (0.00003) RY*( 9)Br 7 s( 9.58%)p 6.39( 61.18%)d 3.05( 29.24%) 200. (0.00001) RY*(10)Br 7 s( 13.97%)p 4.47( 62.49%)d 1.69( 23.54%) 201. (0.00000) RY*(11)Br 7 s( 98.31%)p 0.01( 1.04%)d 0.01( 0.65%) 202. (0.00000) RY*(12)Br 7 s( 8.74%)p 5.65( 49.37%)d 4.79( 41.88%) 203. (0.00000) RY*(13)Br 7 s( 0.23%)p99.99( 96.37%)d14.86( 3.40%) 204. (0.00000) RY*(14)Br 7 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.08%) 205. (0.00000) RY*(15)Br 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 206. (0.00000) RY*(16)Br 7 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.01%) 207. (0.00000) RY*(17)Br 7 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 208. (0.00001) RY*(18)Br 7 s( 0.01%)p 1.00( 95.48%)d 0.05( 4.52%) 209. (0.00000) RY*(19)Br 7 s( 0.03%)p99.99( 99.80%)d 6.58( 0.17%) 210. (0.00000) RY*(20)Br 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 211. (0.00000) RY*(21)Br 7 s( 0.01%)p99.99( 99.87%)d11.77( 0.12%) 212. (0.00000) RY*(22)Br 7 s( 0.01%)p99.99( 8.06%)d99.99( 91.93%) 213. (0.00000) RY*(23)Br 7 s( 0.02%)p 2.51( 0.05%)d99.99( 99.92%) 214. (0.00001) RY*(24)Br 7 s( 75.70%)p 0.14( 10.39%)d 0.18( 13.91%) 215. (0.00000) RY*(25)Br 7 s( 0.13%)p78.26( 10.29%)d99.99( 89.58%) 216. (0.00000) RY*(26)Br 7 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 217. (0.00000) RY*(27)Br 7 s( 4.68%)p 7.20( 33.65%)d13.19( 61.67%) 218. (0.00000) RY*(28)Br 7 s( 2.52%)p 4.13( 10.38%)d34.62( 87.10%) 219. (0.00000) RY*(29)Br 7 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 220. (0.00000) RY*(30)Br 7 s( 0.56%)p99.99( 94.24%)d 9.22( 5.20%) 221. (0.00000) RY*(31)Br 7 s( 0.10%)p 4.78( 0.49%)d99.99( 99.41%) 222. (0.00000) RY*(32)Br 7 s( 0.01%)p 1.00( 0.04%)d99.99( 99.96%) 223. (0.00000) RY*(33)Br 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 224. (0.00001) RY*(34)Br 7 s( 0.19%)p35.76( 6.91%)d99.99( 92.90%) 225. (0.00000) RY*(35)Br 7 s( 0.06%)p 2.35( 0.14%)d99.99( 99.80%) 226. (0.00202) RY*( 1) H 8 s( 96.64%)p 0.03( 3.36%) -0.0004 0.9830 -0.0055 0.0653 0.1232 -0.1189 227. (0.00020) RY*( 2) H 8 s( 52.33%)p 0.91( 47.67%) -0.0084 0.1055 0.7156 0.0181 -0.1753 0.6675 228. (0.00010) RY*( 3) H 8 s( 27.45%)p 2.64( 72.55%) 229. (0.00009) RY*( 4) H 8 s( 0.88%)p99.99( 99.12%) 230. (0.00007) RY*( 5) H 8 s( 22.85%)p 3.38( 77.15%) 231. (0.00202) RY*( 1) H 9 s( 96.64%)p 0.03( 3.36%) -0.0004 0.9830 -0.0055 -0.0653 -0.1232 -0.1189 232. (0.00020) RY*( 2) H 9 s( 52.33%)p 0.91( 47.67%) -0.0084 0.1055 0.7156 -0.0181 0.1753 0.6675 233. (0.00010) RY*( 3) H 9 s( 27.45%)p 2.64( 72.55%) 234. (0.00009) RY*( 4) H 9 s( 0.88%)p99.99( 99.12%) 235. (0.00007) RY*( 5) H 9 s( 22.85%)p 3.38( 77.15%) 236. (0.00170) RY*( 1)Br 10 s( 14.16%)p 3.62( 51.29%)d 2.44( 34.55%) -0.0000 -0.0000 -0.0000 -0.0015 -0.0042 0.3761 0.0128 -0.0001 -0.0000 0.0000 -0.0000 -0.0034 0.5521 0.3003 0.0090 0.0143 -0.0001 -0.0000 0.0000 -0.0035 0.1888 -0.1342 0.0013 0.0080 -0.0004 -0.0000 -0.0000 -0.0048 0.1775 -0.1789 -0.0185 0.0065 -0.0005 -0.0000 0.0598 0.1212 0.0057 0.0000 -0.2523 0.0775 0.0180 0.0000 -0.0670 0.0921 0.0027 0.0000 0.4046 0.0344 -0.0145 0.0000 -0.2810 0.0080 0.0073 237. (0.00124) RY*( 2)Br 10 s( 7.81%)p 6.68( 52.18%)d 5.12( 40.01%) -0.0000 0.0000 -0.0000 -0.0057 -0.1565 0.2315 -0.0058 -0.0002 0.0000 0.0000 -0.0000 0.0166 -0.0564 -0.0167 -0.0026 -0.0040 0.0001 -0.0000 0.0000 -0.0149 0.3572 0.0442 0.0008 0.0121 -0.0003 -0.0000 0.0000 -0.0246 -0.5931 -0.1876 0.0230 0.0020 0.0004 0.0000 0.2226 0.0078 -0.0073 0.0000 -0.1251 0.0385 0.0015 -0.0000 -0.0153 0.0382 0.0023 -0.0000 0.1505 0.0241 -0.0039 0.0000 0.5543 -0.0325 -0.0075 238. (0.00110) RY*( 3)Br 10 s( 17.07%)p 3.58( 61.15%)d 1.28( 21.78%) 0.0000 0.0000 -0.0000 -0.0076 -0.1393 0.3888 -0.0100 0.0008 -0.0000 0.0000 -0.0000 0.0230 0.1688 -0.0261 -0.0036 -0.0007 -0.0001 -0.0000 0.0000 -0.0138 -0.6738 -0.1329 0.0166 -0.0100 0.0004 -0.0000 0.0000 -0.0369 -0.2990 -0.1333 -0.0279 0.0127 -0.0001 0.0000 -0.1927 0.0603 -0.0015 -0.0000 -0.0891 0.0243 -0.0029 -0.0000 0.3494 -0.0948 -0.0037 -0.0000 -0.1923 0.0091 0.0002 0.0000 0.0164 0.0116 -0.0013 239. (0.00042) RY*( 4)Br 10 s( 22.47%)p 0.35( 7.82%)d 3.10( 69.71%) 0.0000 0.0000 0.0000 0.0064 0.2790 0.3831 -0.0003 0.0015 0.0004 -0.0000 0.0000 -0.0098 0.0037 0.0266 0.0353 0.0006 -0.0003 0.0000 -0.0000 0.0139 -0.0113 0.1987 -0.0904 0.0007 0.0005 0.0000 0.0000 0.0169 -0.0489 -0.1500 -0.0537 -0.0089 0.0001 -0.0000 -0.3195 -0.1863 0.0167 -0.0000 0.1235 0.0283 0.0016 0.0000 -0.6466 -0.2579 0.0052 -0.0000 -0.1962 -0.1407 0.0049 -0.0000 0.0288 0.0069 -0.0132 240. (0.00036) RY*( 5)Br 10 s( 15.89%)p 2.67( 42.44%)d 2.62( 41.67%) -0.0000 -0.0000 0.0000 0.0077 0.1947 0.3477 -0.0065 -0.0025 -0.0004 -0.0000 0.0000 -0.0255 -0.1920 -0.1087 0.0117 -0.0020 -0.0001 0.0000 0.0000 0.0111 0.1952 -0.4799 0.0435 0.0095 -0.0001 0.0000 -0.0000 0.0313 0.1562 -0.2803 -0.0218 0.0033 0.0005 -0.0000 0.2566 0.0861 -0.0039 0.0000 0.5158 0.0359 -0.0121 0.0000 0.1608 0.0629 -0.0066 0.0000 -0.2034 0.0278 0.0052 -0.0000 -0.0619 -0.0094 -0.0005 241. (0.00016) RY*( 6)Br 10 s( 0.08%)p99.99( 14.40%)d99.99( 85.52%) 0.0000 0.0000 0.0000 -0.0010 0.0133 0.0201 0.0152 0.0005 -0.0003 -0.0000 -0.0000 0.0041 -0.0892 0.1435 -0.0076 -0.0011 0.0002 0.0000 -0.0000 0.0005 0.0978 -0.2720 -0.0760 0.0083 -0.0009 0.0000 0.0000 -0.0001 -0.0792 0.1332 0.0378 -0.0233 -0.0000 0.0000 0.3176 0.1245 0.0055 -0.0000 -0.5132 -0.2499 0.0016 -0.0000 -0.1285 -0.1243 -0.0273 -0.0000 -0.4875 -0.3004 0.0164 0.0000 -0.1772 -0.1427 0.0181 242. (0.00010) RY*( 7)Br 10 s( 2.61%)p26.81( 70.03%)d10.47( 27.35%) -0.0000 0.0000 0.0000 0.0005 0.1587 0.0301 0.0035 0.0057 0.0006 -0.0000 -0.0000 0.0059 0.0088 0.0197 0.1075 -0.0184 0.0001 0.0000 0.0000 -0.0080 0.1839 -0.4182 -0.0400 0.0318 -0.0001 -0.0000 0.0000 -0.0034 -0.4043 0.5544 -0.0634 -0.0410 0.0001 0.0000 -0.3492 -0.1567 0.0156 -0.0000 0.0826 0.1304 0.0180 -0.0000 0.0245 0.0481 0.0120 -0.0000 0.1177 0.1094 -0.0050 0.0000 -0.1928 -0.1911 0.0076 243. (0.00005) RY*( 8)Br 10 s( 4.95%)p12.24( 60.58%)d 6.97( 34.47%) 244. (0.00003) RY*( 9)Br 10 s( 9.58%)p 6.39( 61.18%)d 3.05( 29.24%) 245. (0.00001) RY*(10)Br 10 s( 13.97%)p 4.47( 62.49%)d 1.69( 23.54%) 246. (0.00000) RY*(11)Br 10 s( 98.31%)p 0.01( 1.04%)d 0.01( 0.65%) 247. (0.00000) RY*(12)Br 10 s( 8.74%)p 5.65( 49.37%)d 4.79( 41.88%) 248. (0.00000) RY*(13)Br 10 s( 0.23%)p99.99( 96.37%)d14.86( 3.40%) 249. (0.00000) RY*(14)Br 10 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.08%) 250. (0.00000) RY*(15)Br 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 251. (0.00000) RY*(16)Br 10 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.01%) 252. (0.00000) RY*(17)Br 10 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 253. (0.00001) RY*(18)Br 10 s( 0.01%)p 1.00( 95.48%)d 0.05( 4.52%) 254. (0.00000) RY*(19)Br 10 s( 0.03%)p99.99( 99.80%)d 6.58( 0.17%) 255. (0.00000) RY*(20)Br 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 256. (0.00000) RY*(21)Br 10 s( 0.01%)p99.99( 99.87%)d11.77( 0.12%) 257. (0.00000) RY*(22)Br 10 s( 0.01%)p99.99( 8.06%)d99.99( 91.93%) 258. (0.00000) RY*(23)Br 10 s( 0.02%)p 2.51( 0.05%)d99.99( 99.92%) 259. (0.00001) RY*(24)Br 10 s( 75.70%)p 0.14( 10.39%)d 0.18( 13.91%) 260. (0.00000) RY*(25)Br 10 s( 0.13%)p78.26( 10.29%)d99.99( 89.58%) 261. (0.00000) RY*(26)Br 10 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 262. (0.00000) RY*(27)Br 10 s( 4.68%)p 7.20( 33.65%)d13.19( 61.67%) 263. (0.00000) RY*(28)Br 10 s( 2.52%)p 4.13( 10.38%)d34.62( 87.10%) 264. (0.00000) RY*(29)Br 10 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 265. (0.00000) RY*(30)Br 10 s( 0.56%)p99.99( 94.24%)d 9.22( 5.20%) 266. (0.00000) RY*(31)Br 10 s( 0.10%)p 4.78( 0.49%)d99.99( 99.41%) 267. (0.00000) RY*(32)Br 10 s( 0.01%)p 1.00( 0.04%)d99.99( 99.96%) 268. (0.00000) RY*(33)Br 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 269. (0.00001) RY*(34)Br 10 s( 0.19%)p35.76( 6.91%)d99.99( 92.90%) 270. (0.00000) RY*(35)Br 10 s( 0.06%)p 2.35( 0.14%)d99.99( 99.80%) 271. (0.00174) RY*( 1) H 11 s( 98.83%)p 0.01( 1.17%) -0.0045 0.9941 0.0008 -0.0851 0.0641 0.0173 272. (0.00013) RY*( 2) H 11 s( 38.26%)p 1.61( 61.74%) -0.0001 -0.0611 0.6156 -0.1206 0.7763 0.0124 273. (0.00013) RY*( 3) H 11 s( 0.06%)p99.99( 99.94%) -0.0002 0.0114 0.0226 -0.0788 -0.0133 -0.9965 274. (0.00008) RY*( 4) H 11 s( 51.13%)p 0.96( 48.87%) 275. (0.00004) RY*( 5) H 11 s( 11.74%)p 7.52( 88.26%) 276. (0.00095) RY*( 1) H 12 s( 98.11%)p 0.02( 1.89%) -0.0033 0.9905 0.0018 -0.0422 0.1245 0.0398 277. (0.00017) RY*( 2) H 12 s( 60.23%)p 0.66( 39.77%) -0.0010 -0.0268 0.7756 -0.6191 0.0292 -0.1167 278. (0.00012) RY*( 3) H 12 s( 0.36%)p99.99( 99.64%) 0.0006 -0.0318 0.0505 -0.1260 -0.1050 0.9847 279. (0.00007) RY*( 4) H 12 s( 35.42%)p 1.82( 64.58%) 280. (0.00004) RY*( 5) H 12 s( 5.91%)p15.91( 94.09%) 281. (0.00154) RY*( 1) H 13 s( 98.17%)p 0.02( 1.83%) -0.0042 0.9908 0.0002 0.0505 0.0778 -0.0985 282. (0.00014) RY*( 2) H 13 s( 3.68%)p26.18( 96.32%) 0.0008 0.0075 0.1917 -0.2831 0.7699 0.5388 283. (0.00012) RY*( 3) H 13 s( 54.95%)p 0.82( 45.05%) 0.0016 -0.0600 0.7388 -0.2436 0.1517 -0.6067 284. (0.00010) RY*( 4) H 13 s( 37.84%)p 1.64( 62.16%) 285. (0.00004) RY*( 5) H 13 s( 5.40%)p17.54( 94.60%) 286. (0.00091) RY*( 1) H 14 s( 96.85%)p 0.03( 3.15%) -0.0036 0.9841 0.0078 0.0205 0.0592 -0.1659 287. (0.00016) RY*( 2) H 14 s( 52.04%)p 0.92( 47.96%) -0.0012 -0.0784 0.7171 0.6053 0.1382 -0.3067 288. (0.00013) RY*( 3) H 14 s( 1.68%)p58.38( 98.32%) -0.0012 0.0180 0.1285 -0.1442 0.8901 0.4125 289. (0.00006) RY*( 4) H 14 s( 45.06%)p 1.22( 54.94%) 290. (0.00002) RY*( 5) H 14 s( 4.39%)p21.76( 95.61%) 291. (0.00154) RY*( 1) H 15 s( 98.17%)p 0.02( 1.83%) -0.0042 0.9908 0.0002 -0.0505 -0.0778 -0.0985 292. (0.00014) RY*( 2) H 15 s( 3.68%)p26.18( 96.32%) 0.0008 0.0075 0.1917 0.2831 -0.7699 0.5388 293. (0.00012) RY*( 3) H 15 s( 54.95%)p 0.82( 45.05%) 0.0016 -0.0600 0.7388 0.2436 -0.1517 -0.6067 294. (0.00010) RY*( 4) H 15 s( 37.84%)p 1.64( 62.16%) 295. (0.00004) RY*( 5) H 15 s( 5.40%)p17.54( 94.60%) 296. (0.00091) RY*( 1) H 16 s( 96.85%)p 0.03( 3.15%) -0.0036 0.9841 0.0078 -0.0205 -0.0592 -0.1659 297. (0.00016) RY*( 2) H 16 s( 52.04%)p 0.92( 47.96%) -0.0012 -0.0784 0.7171 -0.6053 -0.1382 -0.3067 298. (0.00013) RY*( 3) H 16 s( 1.68%)p58.38( 98.32%) -0.0012 0.0180 0.1285 0.1442 -0.8901 0.4125 299. (0.00006) RY*( 4) H 16 s( 45.06%)p 1.22( 54.94%) 300. (0.00002) RY*( 5) H 16 s( 4.39%)p21.76( 95.61%) 301. (0.00174) RY*( 1) H 17 s( 98.83%)p 0.01( 1.17%) -0.0045 0.9941 0.0008 0.0851 -0.0641 0.0173 302. (0.00013) RY*( 2) H 17 s( 38.26%)p 1.61( 61.74%) -0.0001 -0.0611 0.6156 0.1206 -0.7763 0.0124 303. (0.00013) RY*( 3) H 17 s( 0.06%)p99.99( 99.94%) -0.0002 0.0114 0.0226 0.0788 0.0133 -0.9965 304. (0.00008) RY*( 4) H 17 s( 51.13%)p 0.96( 48.87%) 305. (0.00004) RY*( 5) H 17 s( 11.74%)p 7.52( 88.26%) 306. (0.00095) RY*( 1) H 18 s( 98.11%)p 0.02( 1.89%) -0.0033 0.9905 0.0018 0.0422 -0.1245 0.0398 307. (0.00017) RY*( 2) H 18 s( 60.23%)p 0.66( 39.77%) -0.0010 -0.0268 0.7756 0.6191 -0.0292 -0.1167 308. (0.00012) RY*( 3) H 18 s( 0.36%)p99.99( 99.64%) 0.0006 -0.0318 0.0505 0.1260 0.1050 0.9847 309. (0.00007) RY*( 4) H 18 s( 35.42%)p 1.82( 64.58%) 310. (0.00004) RY*( 5) H 18 s( 5.91%)p15.91( 94.09%) 311. (0.01839) BD*( 1) C 1 - C 2 ( 49.46%) 0.7033* C 1 s( 28.05%)p 2.56( 71.84%)d 0.00( 0.11%) -0.0000 -0.5293 -0.0173 0.0019 -0.0004 -0.3703 -0.0063 0.0068 -0.0004 0.2939 0.0237 -0.0089 -0.0022 -0.7025 0.0233 0.0074 0.0008 0.0163 -0.0051 -0.0202 -0.0004 0.0183 -0.0005 -0.0013 -0.0002 -0.0094 -0.0025 ( 50.54%) -0.7109* C 2 s( 27.61%)p 2.62( 72.30%)d 0.00( 0.09%) -0.0003 -0.5252 0.0141 -0.0011 0.0001 0.3652 -0.0131 -0.0040 0.0017 -0.3152 0.0296 0.0032 0.0002 0.6993 0.0088 -0.0120 -0.0018 0.0060 0.0011 -0.0192 0.0025 0.0090 0.0038 -0.0010 -0.0019 -0.0201 0.0032 312. (0.02551) BD*( 1) C 1 - C 6 ( 51.51%) 0.7177* C 1 s( 27.66%)p 2.61( 72.21%)d 0.00( 0.13%) 0.0003 0.5257 0.0153 0.0022 -0.0001 0.3560 -0.0022 -0.0045 0.0006 -0.3015 -0.0185 0.0078 0.0020 -0.7094 0.0256 0.0090 0.0008 -0.0160 0.0055 -0.0231 0.0009 0.0189 -0.0001 -0.0002 0.0007 0.0122 0.0023 ( 48.49%) -0.6963* C 6 s( 30.45%)p 2.28( 69.42%)d 0.00( 0.13%) -0.0000 0.5517 -0.0086 0.0067 0.0006 -0.3813 0.0020 -0.0007 0.0003 0.3231 -0.0263 0.0002 -0.0007 0.6661 0.0028 -0.0041 0.0031 -0.0126 -0.0003 -0.0241 -0.0016 0.0070 0.0064 -0.0004 0.0010 0.0223 0.0018 313. (0.01772) BD*( 1) C 1 - H 17 ( 39.52%) 0.6286* C 1 s( 21.93%)p 3.56( 77.96%)d 0.01( 0.11%) -0.0001 0.4679 -0.0184 -0.0015 -0.0003 -0.8557 -0.0009 -0.0054 -0.0016 -0.2159 -0.0242 -0.0018 -0.0002 0.0083 -0.0054 0.0005 0.0005 0.0211 -0.0026 0.0023 -0.0007 0.0023 -0.0015 0.0200 0.0052 -0.0143 -0.0051 ( 60.48%) -0.7777* H 17 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0032 0.0002 0.0169 0.0023 0.0012 314. (0.01212) BD*( 1) C 1 - H 18 ( 38.97%) 0.6243* C 1 s( 22.36%)p 3.47( 77.55%)d 0.00( 0.09%) 0.0002 -0.4727 0.0100 -0.0029 -0.0001 -0.0361 -0.0164 0.0018 -0.0004 -0.8794 -0.0178 -0.0115 -0.0015 0.0065 0.0047 -0.0001 -0.0008 -0.0067 0.0014 0.0020 -0.0012 0.0030 -0.0004 0.0256 0.0039 0.0126 0.0053 ( 61.03%) -0.7812* H 18 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0012 -0.0001 -0.0010 0.0166 -0.0011 315. (0.01390) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 28.08%)p 2.56( 71.82%)d 0.00( 0.10%) 0.0002 0.5297 -0.0152 0.0021 0.0001 -0.0041 0.0001 -0.0011 -0.0019 -0.8465 0.0101 0.0128 0.0010 0.0183 -0.0318 0.0031 0.0009 0.0023 -0.0012 0.0019 -0.0029 0.0070 -0.0045 -0.0269 0.0026 -0.0124 -0.0019 ( 50.00%) -0.7071* C 3 s( 28.08%)p 2.56( 71.82%)d 0.00( 0.10%) 0.0002 0.5297 -0.0152 0.0021 0.0001 0.0041 -0.0001 0.0011 0.0019 0.8465 -0.0101 -0.0128 -0.0010 0.0183 -0.0318 0.0031 0.0009 0.0023 -0.0012 -0.0019 0.0029 -0.0070 0.0045 -0.0269 0.0026 -0.0124 -0.0019 316. (0.01714) BD*( 1) C 2 - H 15 ( 40.17%) 0.6338* C 2 s( 21.97%)p 3.55( 77.93%)d 0.00( 0.10%) 0.0001 -0.4684 -0.0168 0.0043 0.0002 -0.8323 -0.0088 -0.0058 -0.0015 -0.2898 0.0064 -0.0012 -0.0006 -0.0474 0.0165 -0.0001 -0.0002 -0.0139 -0.0038 0.0037 -0.0042 0.0012 -0.0030 -0.0232 -0.0007 0.0155 0.0006 ( 59.83%) -0.7735* H 15 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0027 -0.0002 0.0164 0.0066 0.0024 317. (0.01179) BD*( 1) C 2 - H 16 ( 39.56%) 0.6290* C 2 s( 22.33%)p 3.48( 77.59%)d 0.00( 0.08%) 0.0002 -0.4724 -0.0103 -0.0022 -0.0002 0.4147 0.0181 0.0041 0.0009 -0.3123 -0.0010 -0.0053 0.0001 -0.7112 -0.0094 -0.0105 -0.0010 0.0095 -0.0003 0.0201 0.0017 -0.0122 -0.0038 -0.0039 -0.0003 -0.0114 -0.0027 ( 60.44%) -0.7774* H 16 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0010 -0.0002 -0.0071 0.0069 0.0147 318. (0.01839) BD*( 1) C 3 - C 4 ( 50.54%) 0.7109* C 3 s( 27.61%)p 2.62( 72.30%)d 0.00( 0.09%) 0.0003 0.5252 -0.0141 0.0011 -0.0001 0.3652 -0.0131 -0.0040 0.0017 -0.3152 0.0296 0.0032 0.0002 -0.6993 -0.0088 0.0120 0.0018 -0.0060 -0.0011 -0.0192 0.0025 0.0090 0.0038 0.0010 0.0019 0.0201 -0.0032 ( 49.46%) -0.7033* C 4 s( 28.05%)p 2.56( 71.84%)d 0.00( 0.11%) 0.0000 0.5293 0.0173 -0.0019 0.0004 -0.3703 -0.0063 0.0068 -0.0004 0.2939 0.0237 -0.0089 -0.0022 0.7025 -0.0233 -0.0074 -0.0008 -0.0163 0.0051 -0.0202 -0.0004 0.0183 -0.0005 0.0013 0.0002 0.0094 0.0025 319. (0.01714) BD*( 1) C 3 - H 13 ( 40.17%) 0.6338* C 3 s( 21.97%)p 3.55( 77.93%)d 0.00( 0.10%) -0.0001 0.4684 0.0168 -0.0043 -0.0002 -0.8323 -0.0088 -0.0058 -0.0015 -0.2898 0.0064 -0.0012 -0.0006 0.0474 -0.0165 0.0001 0.0002 0.0139 0.0038 0.0037 -0.0042 0.0012 -0.0030 0.0232 0.0007 -0.0155 -0.0006 ( 59.83%) -0.7735* H 13 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0027 0.0002 0.0164 0.0066 -0.0024 320. (0.01179) BD*( 1) C 3 - H 14 ( 39.56%) 0.6290* C 3 s( 22.33%)p 3.48( 77.59%)d 0.00( 0.08%) 0.0002 -0.4724 -0.0103 -0.0022 -0.0002 -0.4147 -0.0181 -0.0041 -0.0009 0.3123 0.0010 0.0053 -0.0001 -0.7112 -0.0094 -0.0105 -0.0010 0.0095 -0.0003 -0.0201 -0.0017 0.0122 0.0038 -0.0039 -0.0003 -0.0114 -0.0027 ( 60.44%) -0.7774* H 14 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0010 -0.0002 0.0071 -0.0069 0.0147 321. (0.02551) BD*( 1) C 4 - C 5 ( 51.51%) 0.7177* C 4 s( 27.66%)p 2.61( 72.21%)d 0.00( 0.13%) 0.0003 0.5257 0.0153 0.0022 -0.0001 -0.3560 0.0022 0.0045 -0.0006 0.3015 0.0185 -0.0078 -0.0020 -0.7094 0.0256 0.0090 0.0008 -0.0160 0.0055 0.0231 -0.0009 -0.0189 0.0001 -0.0002 0.0007 0.0122 0.0023 ( 48.49%) -0.6963* C 5 s( 30.45%)p 2.28( 69.42%)d 0.00( 0.13%) -0.0000 0.5517 -0.0086 0.0067 0.0006 0.3813 -0.0020 0.0007 -0.0003 -0.3231 0.0263 -0.0002 0.0007 0.6661 0.0028 -0.0041 0.0031 -0.0126 -0.0003 0.0241 0.0016 -0.0070 -0.0064 -0.0004 0.0010 0.0223 0.0018 322. (0.01772) BD*( 1) C 4 - H 11 ( 39.52%) 0.6286* C 4 s( 21.93%)p 3.56( 77.96%)d 0.01( 0.11%) 0.0001 -0.4679 0.0184 0.0015 0.0003 -0.8557 -0.0009 -0.0054 -0.0016 -0.2159 -0.0242 -0.0018 -0.0002 -0.0083 0.0054 -0.0005 -0.0005 -0.0211 0.0026 0.0023 -0.0007 0.0023 -0.0015 -0.0200 -0.0052 0.0143 0.0051 ( 60.48%) -0.7777* H 11 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0032 -0.0002 0.0169 0.0023 -0.0012 323. (0.01212) BD*( 1) C 4 - H 12 ( 38.97%) 0.6243* C 4 s( 22.36%)p 3.47( 77.55%)d 0.00( 0.09%) -0.0002 0.4727 -0.0100 0.0029 0.0001 -0.0361 -0.0164 0.0018 -0.0004 -0.8794 -0.0178 -0.0115 -0.0015 -0.0065 -0.0047 0.0001 0.0008 0.0067 -0.0014 0.0020 -0.0012 0.0030 -0.0004 -0.0256 -0.0039 -0.0126 -0.0053 ( 61.03%) -0.7812* H 12 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0012 0.0001 -0.0010 0.0166 0.0011 324. (0.03374) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 30.78%)p 2.24( 69.07%)d 0.01( 0.16%) 0.0002 0.5545 -0.0087 0.0140 0.0003 0.0095 0.0004 0.0028 -0.0015 0.8282 -0.0159 -0.0059 0.0032 -0.0622 0.0196 -0.0026 0.0030 0.0052 -0.0027 -0.0020 -0.0001 0.0055 -0.0032 -0.0363 -0.0037 -0.0115 -0.0053 ( 50.00%) -0.7071* C 6 s( 30.78%)p 2.24( 69.07%)d 0.01( 0.16%) 0.0002 0.5545 -0.0087 0.0140 0.0003 -0.0095 -0.0004 -0.0028 0.0015 -0.8282 0.0159 0.0059 -0.0032 -0.0622 0.0196 -0.0026 0.0030 0.0052 -0.0027 0.0020 0.0001 -0.0055 0.0032 -0.0363 -0.0037 -0.0115 -0.0053 325. (0.02727) BD*( 1) C 5 - H 9 ( 38.54%) 0.6208* C 5 s( 23.65%)p 3.22( 76.27%)d 0.00( 0.08%) -0.0001 0.4857 0.0234 0.0040 -0.0002 -0.8054 -0.0027 -0.0186 -0.0059 -0.3225 0.0108 -0.0053 -0.0023 -0.0972 0.0084 -0.0018 0.0011 0.0106 0.0064 -0.0004 0.0030 0.0019 0.0016 0.0192 0.0054 -0.0156 -0.0021 ( 61.46%) -0.7840* H 9 s( 99.84%)p 0.00( 0.16%) 0.9992 0.0058 -0.0002 0.0358 0.0157 0.0087 326. (0.04280) BD*( 1) C 5 -Br 10 ( 52.03%) 0.7213* C 5 s( 15.23%)p 5.55( 84.47%)d 0.02( 0.30%) -0.0000 0.3890 -0.0119 -0.0291 -0.0011 0.4497 0.0365 -0.0070 -0.0035 -0.3192 -0.0006 0.0090 0.0041 -0.7337 -0.0224 0.0156 0.0069 -0.0190 0.0027 -0.0375 0.0034 0.0223 -0.0009 0.0057 0.0003 0.0260 -0.0030 ( 47.97%) -0.6926*Br 10 s( 11.46%)p 7.71( 88.28%)d 0.02( 0.26%) 0.0000 0.0000 0.0003 0.3364 -0.0371 0.0014 -0.0000 0.0000 0.0000 -0.0000 -0.0001 -0.4700 0.0224 -0.0022 -0.0010 -0.0001 0.0000 0.0000 0.0001 0.3483 -0.0156 0.0013 0.0002 0.0002 -0.0000 0.0000 0.0002 0.7338 -0.0362 0.0041 0.0004 0.0004 -0.0000 -0.0000 -0.0164 0.0002 -0.0004 -0.0001 -0.0346 0.0009 -0.0008 0.0000 0.0261 -0.0018 0.0004 0.0001 0.0044 0.0002 0.0002 -0.0000 0.0215 -0.0016 0.0005 327. (0.04280) BD*( 1) C 6 -Br 7 ( 52.03%) 0.7213* C 6 s( 15.23%)p 5.55( 84.47%)d 0.02( 0.30%) -0.0000 0.3890 -0.0119 -0.0291 -0.0011 -0.4497 -0.0365 0.0070 0.0035 0.3192 0.0006 -0.0090 -0.0041 -0.7337 -0.0224 0.0156 0.0069 -0.0190 0.0027 0.0375 -0.0034 -0.0223 0.0009 0.0057 0.0003 0.0260 -0.0030 ( 47.97%) -0.6926*Br 7 s( 11.46%)p 7.71( 88.28%)d 0.02( 0.26%) 0.0000 0.0000 0.0003 0.3364 -0.0371 0.0014 -0.0000 0.0000 0.0000 0.0000 0.0001 0.4700 -0.0224 0.0022 0.0010 0.0001 -0.0000 -0.0000 -0.0001 -0.3483 0.0156 -0.0013 -0.0002 -0.0002 0.0000 0.0000 0.0002 0.7338 -0.0362 0.0041 0.0004 0.0004 -0.0000 -0.0000 -0.0164 0.0002 -0.0004 0.0001 0.0346 -0.0009 0.0008 -0.0000 -0.0261 0.0018 -0.0004 0.0001 0.0044 0.0002 0.0002 -0.0000 0.0215 -0.0016 0.0005 328. (0.02727) BD*( 1) C 6 - H 8 ( 38.54%) 0.6208* C 6 s( 23.65%)p 3.22( 76.27%)d 0.00( 0.08%) 0.0001 -0.4857 -0.0234 -0.0040 0.0002 -0.8054 -0.0027 -0.0186 -0.0059 -0.3225 0.0108 -0.0053 -0.0023 0.0972 -0.0084 0.0018 -0.0011 -0.0106 -0.0064 -0.0004 0.0030 0.0019 0.0016 -0.0192 -0.0054 0.0156 0.0021 ( 61.46%) -0.7840* H 8 s( 99.84%)p 0.00( 0.16%) -0.9992 -0.0058 0.0002 0.0358 0.0157 -0.0087 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 34.4 320.6 35.6 320.4 1.3 147.1 141.1 1.5 2. BD ( 1) C 1 - C 6 145.8 319.9 145.2 318.4 1.0 35.8 142.0 2.0 3. BD ( 1) C 1 - H 17 90.1 194.3 89.8 195.7 1.4 -- -- -- 6. BD ( 1) C 2 - H 15 86.9 19.2 88.0 18.6 1.3 -- -- -- 8. BD ( 1) C 3 - C 4 145.6 320.6 147.1 321.1 1.5 35.6 140.4 1.3 9. BD ( 1) C 3 - H 13 86.9 199.2 88.0 198.6 1.3 -- -- -- 11. BD ( 1) C 4 - C 5 145.8 139.9 145.2 138.4 1.0 35.8 322.0 2.0 12. BD ( 1) C 4 - H 11 90.1 14.3 89.8 15.7 1.4 -- -- -- 14. BD ( 1) C 5 - C 6 90.0 90.4 93.0 89.2 3.2 93.0 269.2 3.2 16. BD ( 1) C 5 -Br 10 142.4 322.9 142.3 327.2 2.6 38.6 143.4 1.1 17. BD ( 1) C 6 -Br 7 142.4 142.9 142.3 147.2 2.6 38.6 323.4 1.1 54. LP ( 2)Br 7 -- -- 113.4 22.7 -- -- -- -- 55. LP ( 3)Br 7 -- -- 60.9 98.8 -- -- -- -- 57. LP ( 2)Br 10 -- -- 113.4 202.7 -- -- -- -- 58. LP ( 3)Br 10 -- -- 60.9 278.8 -- -- -- -- 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 /103. RY*( 1) C 3 1.02 1.46 0.035 1. BD ( 1) C 1 - C 2 /169. RY*( 1) C 6 1.01 1.45 0.034 1. BD ( 1) C 1 - C 2 /312. BD*( 1) C 1 - C 6 0.90 0.97 0.026 1. BD ( 1) C 1 - C 2 /314. BD*( 1) C 1 - H 18 0.54 1.01 0.021 1. BD ( 1) C 1 - C 2 /315. BD*( 1) C 2 - C 3 0.69 0.99 0.023 1. BD ( 1) C 1 - C 2 /320. BD*( 1) C 3 - H 14 1.77 1.01 0.038 1. BD ( 1) C 1 - C 2 /327. BD*( 1) C 6 -Br 7 3.94 0.65 0.045 2. BD ( 1) C 1 - C 6 / 81. RY*( 1) C 2 1.11 1.49 0.037 2. BD ( 1) C 1 - C 6 /147. RY*( 1) C 5 0.84 1.48 0.032 2. BD ( 1) C 1 - C 6 /148. RY*( 2) C 5 0.56 1.23 0.024 2. BD ( 1) C 1 - C 6 /311. BD*( 1) C 1 - C 2 0.75 1.01 0.025 2. BD ( 1) C 1 - C 6 /317. BD*( 1) C 2 - H 16 1.32 1.04 0.033 2. BD ( 1) C 1 - C 6 /324. BD*( 1) C 5 - C 6 1.11 0.99 0.030 2. BD ( 1) C 1 - C 6 /326. BD*( 1) C 5 -Br 10 4.30 0.68 0.049 3. BD ( 1) C 1 - H 17 /170. RY*( 2) C 6 0.62 1.09 0.023 3. BD ( 1) C 1 - H 17 /316. BD*( 1) C 2 - H 15 2.77 0.89 0.044 3. BD ( 1) C 1 - H 17 /328. BD*( 1) C 6 - H 8 3.21 0.90 0.048 4. BD ( 1) C 1 - H 18 / 82. RY*( 2) C 2 0.51 1.83 0.027 4. BD ( 1) C 1 - H 18 /315. BD*( 1) C 2 - C 3 2.80 0.88 0.044 4. BD ( 1) C 1 - H 18 /324. BD*( 1) C 5 - C 6 3.43 0.85 0.048 5. BD ( 1) C 2 - C 3 / 59. RY*( 1) C 1 1.05 1.43 0.035 5. BD ( 1) C 2 - C 3 /125. RY*( 1) C 4 1.05 1.43 0.035 5. BD ( 1) C 2 - C 3 /311. BD*( 1) C 1 - C 2 0.67 0.98 0.023 5. BD ( 1) C 2 - C 3 /314. BD*( 1) C 1 - H 18 1.73 1.01 0.037 5. BD ( 1) C 2 - C 3 /317. BD*( 1) C 2 - H 16 0.55 1.01 0.021 5. BD ( 1) C 2 - C 3 /318. BD*( 1) C 3 - C 4 0.67 0.98 0.023 5. BD ( 1) C 2 - C 3 /320. BD*( 1) C 3 - H 14 0.55 1.01 0.021 5. BD ( 1) C 2 - C 3 /323. BD*( 1) C 4 - H 12 1.73 1.01 0.037 6. BD ( 1) C 2 - H 15 /313. BD*( 1) C 1 - H 17 2.78 0.89 0.044 6. BD ( 1) C 2 - H 15 /319. BD*( 1) C 3 - H 13 2.81 0.88 0.045 7. BD ( 1) C 2 - H 16 /104. RY*( 2) C 3 0.54 1.83 0.028 7. BD ( 1) C 2 - H 16 /312. BD*( 1) C 1 - C 6 3.15 0.86 0.046 7. BD ( 1) C 2 - H 16 /318. BD*( 1) C 3 - C 4 2.90 0.87 0.045 8. BD ( 1) C 3 - C 4 / 81. RY*( 1) C 2 1.02 1.46 0.035 8. BD ( 1) C 3 - C 4 /147. RY*( 1) C 5 1.01 1.45 0.034 8. BD ( 1) C 3 - C 4 /315. BD*( 1) C 2 - C 3 0.69 0.99 0.023 8. BD ( 1) C 3 - C 4 /317. BD*( 1) C 2 - H 16 1.77 1.01 0.038 8. BD ( 1) C 3 - C 4 /321. BD*( 1) C 4 - C 5 0.90 0.97 0.026 8. BD ( 1) C 3 - C 4 /323. BD*( 1) C 4 - H 12 0.54 1.01 0.021 8. BD ( 1) C 3 - C 4 /326. BD*( 1) C 5 -Br 10 3.94 0.65 0.045 9. BD ( 1) C 3 - H 13 /316. BD*( 1) C 2 - H 15 2.81 0.88 0.045 9. BD ( 1) C 3 - H 13 /322. BD*( 1) C 4 - H 11 2.78 0.89 0.044 10. BD ( 1) C 3 - H 14 / 82. RY*( 2) C 2 0.54 1.83 0.028 10. BD ( 1) C 3 - H 14 /311. BD*( 1) C 1 - C 2 2.90 0.87 0.045 10. BD ( 1) C 3 - H 14 /321. BD*( 1) C 4 - C 5 3.15 0.86 0.046 11. BD ( 1) C 4 - C 5 /103. RY*( 1) C 3 1.11 1.49 0.037 11. BD ( 1) C 4 - C 5 /169. RY*( 1) C 6 0.84 1.48 0.032 11. BD ( 1) C 4 - C 5 /170. RY*( 2) C 6 0.56 1.23 0.024 11. BD ( 1) C 4 - C 5 /318. BD*( 1) C 3 - C 4 0.75 1.01 0.025 11. BD ( 1) C 4 - C 5 /320. BD*( 1) C 3 - H 14 1.32 1.04 0.033 11. BD ( 1) C 4 - C 5 /324. BD*( 1) C 5 - C 6 1.11 0.99 0.030 11. BD ( 1) C 4 - C 5 /327. BD*( 1) C 6 -Br 7 4.30 0.68 0.049 12. BD ( 1) C 4 - H 11 /148. RY*( 2) C 5 0.62 1.09 0.023 12. BD ( 1) C 4 - H 11 /319. BD*( 1) C 3 - H 13 2.77 0.89 0.044 12. BD ( 1) C 4 - H 11 /325. BD*( 1) C 5 - H 9 3.21 0.90 0.048 13. BD ( 1) C 4 - H 12 /104. RY*( 2) C 3 0.51 1.83 0.027 13. BD ( 1) C 4 - H 12 /315. BD*( 1) C 2 - C 3 2.80 0.88 0.044 13. BD ( 1) C 4 - H 12 /324. BD*( 1) C 5 - C 6 3.43 0.85 0.048 14. BD ( 1) C 5 - C 6 / 59. RY*( 1) C 1 1.39 1.50 0.041 14. BD ( 1) C 5 - C 6 /125. RY*( 1) C 4 1.39 1.50 0.041 14. BD ( 1) C 5 - C 6 /312. BD*( 1) C 1 - C 6 0.83 1.03 0.026 14. BD ( 1) C 5 - C 6 /314. BD*( 1) C 1 - H 18 1.27 1.08 0.033 14. BD ( 1) C 5 - C 6 /321. BD*( 1) C 4 - C 5 0.83 1.03 0.026 14. BD ( 1) C 5 - C 6 /323. BD*( 1) C 4 - H 12 1.27 1.08 0.033 15. BD ( 1) C 5 - H 9 /125. RY*( 1) C 4 0.59 1.35 0.025 15. BD ( 1) C 5 - H 9 /126. RY*( 2) C 4 0.64 1.25 0.025 15. BD ( 1) C 5 - H 9 /169. RY*( 1) C 6 1.17 1.37 0.036 15. BD ( 1) C 5 - H 9 /322. BD*( 1) C 4 - H 11 2.62 0.92 0.044 15. BD ( 1) C 5 - H 9 /326. BD*( 1) C 5 -Br 10 0.89 0.57 0.020 15. BD ( 1) C 5 - H 9 /328. BD*( 1) C 6 - H 8 3.02 0.93 0.047 16. BD ( 1) C 5 -Br 10 /126. RY*( 2) C 4 0.85 1.30 0.030 16. BD ( 1) C 5 -Br 10 /171. RY*( 3) C 6 0.68 1.19 0.025 16. BD ( 1) C 5 -Br 10 /312. BD*( 1) C 1 - C 6 2.84 0.93 0.046 16. BD ( 1) C 5 -Br 10 /318. BD*( 1) C 3 - C 4 2.79 0.95 0.046 17. BD ( 1) C 6 -Br 7 / 60. RY*( 2) C 1 0.85 1.30 0.030 17. BD ( 1) C 6 -Br 7 /149. RY*( 3) C 5 0.68 1.19 0.025 17. BD ( 1) C 6 -Br 7 /311. BD*( 1) C 1 - C 2 2.79 0.95 0.046 17. BD ( 1) C 6 -Br 7 /321. BD*( 1) C 4 - C 5 2.84 0.93 0.046 18. BD ( 1) C 6 - H 8 / 59. RY*( 1) C 1 0.59 1.35 0.025 18. BD ( 1) C 6 - H 8 / 60. RY*( 2) C 1 0.64 1.25 0.025 18. BD ( 1) C 6 - H 8 /147. RY*( 1) C 5 1.17 1.37 0.036 18. BD ( 1) C 6 - H 8 /313. BD*( 1) C 1 - H 17 2.62 0.92 0.044 18. BD ( 1) C 6 - H 8 /325. BD*( 1) C 5 - H 9 3.02 0.93 0.047 18. BD ( 1) C 6 - H 8 /327. BD*( 1) C 6 -Br 7 0.89 0.57 0.020 19. CR ( 1) C 1 /170. RY*( 2) C 6 1.65 10.63 0.118 20. CR ( 1) C 2 / 61. RY*( 3) C 1 0.63 11.17 0.075 20. CR ( 1) C 2 /107. RY*( 5) C 3 0.57 10.98 0.070 21. CR ( 1) C 3 / 85. RY*( 5) C 2 0.57 10.98 0.070 21. CR ( 1) C 3 /127. RY*( 3) C 4 0.63 11.17 0.075 22. CR ( 1) C 4 /148. RY*( 2) C 5 1.65 10.63 0.118 23. CR ( 1) C 5 /130. RY*( 6) C 4 0.55 11.02 0.070 23. CR ( 1) C 5 /170. RY*( 2) C 6 0.64 10.70 0.074 23. CR ( 1) C 5 /171. RY*( 3) C 6 1.11 10.72 0.097 23. CR ( 1) C 5 /326. BD*( 1) C 5 -Br 10 2.14 10.15 0.133 24. CR ( 1) C 6 / 64. RY*( 6) C 1 0.55 11.02 0.070 24. CR ( 1) C 6 /148. RY*( 2) C 5 0.64 10.70 0.074 24. CR ( 1) C 6 /149. RY*( 3) C 5 1.11 10.72 0.097 24. CR ( 1) C 6 /327. BD*( 1) C 6 -Br 7 2.14 10.15 0.133 53. LP ( 1)Br 7 /169. RY*( 1) C 6 0.65 1.81 0.031 54. LP ( 2)Br 7 /171. RY*( 3) C 6 0.77 0.90 0.024 54. LP ( 2)Br 7 /312. BD*( 1) C 1 - C 6 0.96 0.64 0.022 54. LP ( 2)Br 7 /328. BD*( 1) C 6 - H 8 2.92 0.68 0.040 55. LP ( 3)Br 7 /311. BD*( 1) C 1 - C 2 0.72 0.66 0.019 55. LP ( 3)Br 7 /312. BD*( 1) C 1 - C 6 1.32 0.64 0.026 55. LP ( 3)Br 7 /321. BD*( 1) C 4 - C 5 0.76 0.64 0.020 55. LP ( 3)Br 7 /324. BD*( 1) C 5 - C 6 2.27 0.63 0.034 56. LP ( 1)Br 10 /147. RY*( 1) C 5 0.65 1.81 0.031 57. LP ( 2)Br 10 /149. RY*( 3) C 5 0.77 0.90 0.024 57. LP ( 2)Br 10 /321. BD*( 1) C 4 - C 5 0.96 0.64 0.022 57. LP ( 2)Br 10 /325. BD*( 1) C 5 - H 9 2.92 0.68 0.040 58. LP ( 3)Br 10 /312. BD*( 1) C 1 - C 6 0.76 0.64 0.020 58. LP ( 3)Br 10 /318. BD*( 1) C 3 - C 4 0.72 0.66 0.019 58. LP ( 3)Br 10 /321. BD*( 1) C 4 - C 5 1.32 0.64 0.026 58. LP ( 3)Br 10 /324. BD*( 1) C 5 - C 6 2.27 0.63 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H10Br2) 1. BD ( 1) C 1 - C 2 1.97284 -0.61675 327(v),320(v),103(v),169(v) 312(g),315(g),314(g) 2. BD ( 1) C 1 - C 6 1.97327 -0.64795 326(v),317(v),81(v),324(g) 147(v),311(g),148(v) 3. BD ( 1) C 1 - H 17 1.97758 -0.50761 328(v),316(v),170(v) 4. BD ( 1) C 1 - H 18 1.97678 -0.50733 324(v),315(v),82(v) 5. BD ( 1) C 2 - C 3 1.98323 -0.61698 314(v),323(v),59(v),125(v) 311(g),318(g),317(g),320(g) 6. BD ( 1) C 2 - H 15 1.97865 -0.50484 319(v),313(v) 7. BD ( 1) C 2 - H 16 1.97711 -0.50448 312(v),318(v),104(v) 8. BD ( 1) C 3 - C 4 1.97284 -0.61675 326(v),317(v),81(v),147(v) 321(g),315(g),323(g) 9. BD ( 1) C 3 - H 13 1.97865 -0.50484 316(v),322(v) 10. BD ( 1) C 3 - H 14 1.97711 -0.50448 321(v),311(v),82(v) 11. BD ( 1) C 4 - C 5 1.97327 -0.64795 327(v),320(v),103(v),324(g) 169(v),318(g),170(v) 12. BD ( 1) C 4 - H 11 1.97758 -0.50761 325(v),319(v),148(v) 13. BD ( 1) C 4 - H 12 1.97678 -0.50733 324(v),315(v),104(v) 14. BD ( 1) C 5 - C 6 1.98507 -0.68161 59(v),125(v),314(v),323(v) 312(g),321(g) 15. BD ( 1) C 5 - H 9 1.97549 -0.53500 328(v),322(v),169(v),326(g) 126(v),125(v) 16. BD ( 1) C 5 -Br 10 1.97862 -0.58268 312(v),318(v),126(v),171(v) 17. BD ( 1) C 6 -Br 7 1.97862 -0.58268 321(v),311(v),60(v),149(v) 18. BD ( 1) C 6 - H 8 1.97549 -0.53500 325(v),313(v),147(v),327(g) 60(v),59(v) 19. CR ( 1) C 1 1.99918 -10.04567 170(v) 20. CR ( 1) C 2 1.99927 -10.04489 61(v),107(v) 21. CR ( 1) C 3 1.99927 -10.04489 127(v),85(v) 22. CR ( 1) C 4 1.99918 -10.04567 148(v) 23. CR ( 1) C 5 1.99887 -10.11324 326(g),171(v),170(v),130(v) 24. CR ( 1) C 6 1.99887 -10.11324 327(g),149(v),148(v),64(v) 25. CR ( 1)Br 7 2.00000 -481.45673 26. CR ( 2)Br 7 2.00000 -60.61330 27. CR ( 3)Br 7 1.99984 -11.50544 28. CR ( 4)Br 7 2.00000 -56.04537 29. CR ( 5)Br 7 1.99996 -6.72332 30. CR ( 6)Br 7 2.00000 -56.04498 31. CR ( 7)Br 7 1.99998 -6.72235 32. CR ( 8)Br 7 2.00000 -56.04668 33. CR ( 9)Br 7 1.99994 -6.72655 34. CR ( 10)Br 7 1.99995 -2.60972 35. CR ( 11)Br 7 1.99986 -2.61413 36. CR ( 12)Br 7 1.99991 -2.61316 37. CR ( 13)Br 7 1.99996 -2.60974 38. CR ( 14)Br 7 1.99991 -2.61501 39. CR ( 1)Br 10 2.00000 -481.45673 40. CR ( 2)Br 10 2.00000 -60.61329 41. CR ( 3)Br 10 1.99984 -11.50544 42. CR ( 4)Br 10 2.00000 -56.04537 43. CR ( 5)Br 10 1.99996 -6.72332 44. CR ( 6)Br 10 2.00000 -56.04498 45. CR ( 7)Br 10 1.99998 -6.72235 46. CR ( 8)Br 10 2.00000 -56.04668 47. CR ( 9)Br 10 1.99994 -6.72655 48. CR ( 10)Br 10 1.99995 -2.60972 49. CR ( 11)Br 10 1.99986 -2.61413 50. CR ( 12)Br 10 1.99991 -2.61316 51. CR ( 13)Br 10 1.99996 -2.60974 52. CR ( 14)Br 10 1.99991 -2.61501 53. LP ( 1)Br 7 1.99662 -0.97602 169(v) 54. LP ( 2)Br 7 1.97988 -0.29254 328(v),312(v),171(v) 55. LP ( 3)Br 7 1.97638 -0.28895 324(v),312(v),321(r),311(r) 56. LP ( 1)Br 10 1.99662 -0.97602 147(v) 57. LP ( 2)Br 10 1.97988 -0.29254 325(v),321(v),149(v) 58. LP ( 3)Br 10 1.97638 -0.28895 324(v),321(v),312(r),318(r) 59. RY*( 1) C 1 0.00614 0.81413 60. RY*( 2) C 1 0.00380 0.71663 61. RY*( 3) C 1 0.00105 1.12602 62. RY*( 4) C 1 0.00076 1.03337 63. RY*( 5) C 1 0.00066 1.28621 64. RY*( 6) C 1 0.00047 0.90315 65. RY*( 7) C 1 0.00037 2.08725 66. RY*( 8) C 1 0.00019 1.70423 67. RY*( 9) C 1 0.00013 1.98232 68. RY*( 10) C 1 0.00007 1.97845 69. RY*( 11) C 1 0.00005 1.13649 70. RY*( 12) C 1 0.00006 2.17595 71. RY*( 13) C 1 0.00003 1.88494 72. RY*( 14) C 1 0.00001 1.54067 73. RY*( 15) C 1 0.00000 2.41760 74. RY*( 16) C 1 0.00000 23.07522 75. RY*( 17) C 1 0.00001 0.95137 76. RY*( 18) C 1 0.00001 2.79817 77. RY*( 19) C 1 0.00000 3.07742 78. RY*( 20) C 1 0.00001 3.11442 79. RY*( 21) C 1 0.00001 3.08893 80. RY*( 22) C 1 0.00001 2.91252 81. RY*( 1) C 2 0.00461 0.84491 82. RY*( 2) C 2 0.00161 1.32718 83. RY*( 3) C 2 0.00087 0.94743 84. RY*( 4) C 2 0.00074 1.02971 85. RY*( 5) C 2 0.00066 0.93480 86. RY*( 6) C 2 0.00028 1.09263 87. RY*( 7) C 2 0.00020 2.90458 88. RY*( 8) C 2 0.00019 1.41822 89. RY*( 9) C 2 0.00010 1.35505 90. RY*( 10) C 2 0.00007 2.65156 91. RY*( 11) C 2 0.00005 1.48903 92. RY*( 12) C 2 0.00004 1.59053 93. RY*( 13) C 2 0.00002 2.77857 94. RY*( 14) C 2 0.00001 1.56478 95. RY*( 15) C 2 0.00001 2.99846 96. RY*( 16) C 2 0.00000 3.09199 97. RY*( 17) C 2 0.00001 2.31407 98. RY*( 18) C 2 0.00001 1.51037 99. RY*( 19) C 2 0.00000 22.91353 100. RY*( 20) C 2 0.00001 2.96377 101. RY*( 21) C 2 0.00000 1.27933 102. RY*( 22) C 2 0.00000 2.69332 103. RY*( 1) C 3 0.00461 0.84491 104. RY*( 2) C 3 0.00161 1.32718 105. RY*( 3) C 3 0.00087 0.94743 106. RY*( 4) C 3 0.00074 1.02971 107. RY*( 5) C 3 0.00066 0.93480 108. RY*( 6) C 3 0.00028 1.09263 109. RY*( 7) C 3 0.00020 2.90458 110. RY*( 8) C 3 0.00019 1.41822 111. RY*( 9) C 3 0.00010 1.35505 112. RY*( 10) C 3 0.00007 2.65156 113. RY*( 11) C 3 0.00005 1.48903 114. RY*( 12) C 3 0.00004 1.59053 115. RY*( 13) C 3 0.00002 2.77857 116. RY*( 14) C 3 0.00001 1.56478 117. RY*( 15) C 3 0.00001 2.99846 118. RY*( 16) C 3 0.00000 3.09199 119. RY*( 17) C 3 0.00001 2.31407 120. RY*( 18) C 3 0.00001 1.51037 121. RY*( 19) C 3 0.00000 22.91353 122. RY*( 20) C 3 0.00001 2.96377 123. RY*( 21) C 3 0.00000 1.27933 124. RY*( 22) C 3 0.00000 2.69332 125. RY*( 1) C 4 0.00614 0.81413 126. RY*( 2) C 4 0.00380 0.71663 127. RY*( 3) C 4 0.00105 1.12602 128. RY*( 4) C 4 0.00076 1.03337 129. RY*( 5) C 4 0.00066 1.28621 130. RY*( 6) C 4 0.00047 0.90315 131. RY*( 7) C 4 0.00037 2.08725 132. RY*( 8) C 4 0.00019 1.70423 133. RY*( 9) C 4 0.00013 1.98232 134. RY*( 10) C 4 0.00007 1.97845 135. RY*( 11) C 4 0.00005 1.13649 136. RY*( 12) C 4 0.00006 2.17595 137. RY*( 13) C 4 0.00003 1.88494 138. RY*( 14) C 4 0.00001 1.54067 139. RY*( 15) C 4 0.00000 2.41760 140. RY*( 16) C 4 0.00000 23.07522 141. RY*( 17) C 4 0.00001 0.95137 142. RY*( 18) C 4 0.00001 2.79817 143. RY*( 19) C 4 0.00000 3.07742 144. RY*( 20) C 4 0.00001 3.11442 145. RY*( 21) C 4 0.00001 3.08893 146. RY*( 22) C 4 0.00001 2.91252 147. RY*( 1) C 5 0.00674 0.83339 148. RY*( 2) C 5 0.00530 0.58296 149. RY*( 3) C 5 0.00427 0.60305 150. RY*( 4) C 5 0.00221 1.16490 151. RY*( 5) C 5 0.00085 1.26653 152. RY*( 6) C 5 0.00067 1.28392 153. RY*( 7) C 5 0.00052 1.29081 154. RY*( 8) C 5 0.00039 1.17857 155. RY*( 9) C 5 0.00023 2.66799 156. RY*( 10) C 5 0.00018 1.88023 157. RY*( 11) C 5 0.00010 1.02068 158. RY*( 12) C 5 0.00008 1.81857 159. RY*( 13) C 5 0.00005 2.30925 160. RY*( 14) C 5 0.00005 1.39829 161. RY*( 15) C 5 0.00005 2.50755 162. RY*( 16) C 5 0.00001 3.31840 163. RY*( 17) C 5 0.00000 22.98448 164. RY*( 18) C 5 0.00001 2.98131 165. RY*( 19) C 5 0.00001 1.61786 166. RY*( 20) C 5 0.00001 3.25584 167. RY*( 21) C 5 0.00001 3.13328 168. RY*( 22) C 5 0.00001 2.99008 169. RY*( 1) C 6 0.00674 0.83339 170. RY*( 2) C 6 0.00530 0.58296 171. RY*( 3) C 6 0.00427 0.60305 172. RY*( 4) C 6 0.00221 1.16490 173. RY*( 5) C 6 0.00085 1.26653 174. RY*( 6) C 6 0.00067 1.28392 175. RY*( 7) C 6 0.00052 1.29081 176. RY*( 8) C 6 0.00039 1.17857 177. RY*( 9) C 6 0.00023 2.66799 178. RY*( 10) C 6 0.00018 1.88023 179. RY*( 11) C 6 0.00010 1.02068 180. RY*( 12) C 6 0.00008 1.81857 181. RY*( 13) C 6 0.00005 2.30925 182. RY*( 14) C 6 0.00005 1.39829 183. RY*( 15) C 6 0.00005 2.50755 184. RY*( 16) C 6 0.00001 3.31840 185. RY*( 17) C 6 0.00000 22.98448 186. RY*( 18) C 6 0.00001 2.98131 187. RY*( 19) C 6 0.00001 1.61786 188. RY*( 20) C 6 0.00001 3.25584 189. RY*( 21) C 6 0.00001 3.13328 190. RY*( 22) C 6 0.00001 2.99008 191. RY*( 1)Br 7 0.00170 0.57037 192. RY*( 2)Br 7 0.00124 0.66139 193. RY*( 3)Br 7 0.00110 0.58891 194. RY*( 4)Br 7 0.00042 0.43316 195. RY*( 5)Br 7 0.00036 0.55951 196. RY*( 6)Br 7 0.00016 0.57422 197. RY*( 7)Br 7 0.00010 0.59834 198. RY*( 8)Br 7 0.00005 0.68744 199. RY*( 9)Br 7 0.00003 0.85648 200. RY*( 10)Br 7 0.00001 0.64294 201. RY*( 11)Br 7 0.00000 14.76959 202. RY*( 12)Br 7 0.00000 0.65736 203. RY*( 13)Br 7 0.00000 2.32170 204. RY*( 14)Br 7 0.00000 12.10978 205. RY*( 15)Br 7 0.00000 284.79679 206. RY*( 16)Br 7 0.00000 100.95263 207. RY*( 17)Br 7 0.00000 959.40167 208. RY*( 18)Br 7 0.00001 2.55031 209. RY*( 19)Br 7 0.00000 12.12747 210. RY*( 20)Br 7 0.00000 284.80804 211. RY*( 21)Br 7 0.00000 12.06893 212. RY*( 22)Br 7 0.00000 1.87722 213. RY*( 23)Br 7 0.00000 6.13968 214. RY*( 24)Br 7 0.00001 1.22425 215. RY*( 25)Br 7 0.00000 1.85839 216. RY*( 26)Br 7 0.00000 6.15987 217. RY*( 27)Br 7 0.00000 1.00209 218. RY*( 28)Br 7 0.00000 1.79511 219. RY*( 29)Br 7 0.00000 6.12134 220. RY*( 30)Br 7 0.00000 2.36560 221. RY*( 31)Br 7 0.00000 1.95706 222. RY*( 32)Br 7 0.00000 6.15159 223. RY*( 33)Br 7 0.00000 284.79911 224. RY*( 34)Br 7 0.00001 1.92411 225. RY*( 35)Br 7 0.00000 6.17308 226. RY*( 1) H 8 0.00202 0.99868 227. RY*( 2) H 8 0.00020 1.97616 228. RY*( 3) H 8 0.00010 1.93032 229. RY*( 4) H 8 0.00009 2.24874 230. RY*( 5) H 8 0.00007 1.87297 231. RY*( 1) H 9 0.00202 0.99868 232. RY*( 2) H 9 0.00020 1.97616 233. RY*( 3) H 9 0.00010 1.93032 234. RY*( 4) H 9 0.00009 2.24874 235. RY*( 5) H 9 0.00007 1.87297 236. RY*( 1)Br 10 0.00170 0.57037 237. RY*( 2)Br 10 0.00124 0.66139 238. RY*( 3)Br 10 0.00110 0.58891 239. RY*( 4)Br 10 0.00042 0.43316 240. RY*( 5)Br 10 0.00036 0.55951 241. RY*( 6)Br 10 0.00016 0.57422 242. RY*( 7)Br 10 0.00010 0.59834 243. RY*( 8)Br 10 0.00005 0.68744 244. RY*( 9)Br 10 0.00003 0.85648 245. RY*( 10)Br 10 0.00001 0.64294 246. RY*( 11)Br 10 0.00000 14.76959 247. RY*( 12)Br 10 0.00000 0.65736 248. RY*( 13)Br 10 0.00000 2.32170 249. RY*( 14)Br 10 0.00000 12.10978 250. RY*( 15)Br 10 0.00000 284.79679 251. RY*( 16)Br 10 0.00000 100.95265 252. RY*( 17)Br 10 0.00000 959.40165 253. RY*( 18)Br 10 0.00001 2.55031 254. RY*( 19)Br 10 0.00000 12.12747 255. RY*( 20)Br 10 0.00000 284.80804 256. RY*( 21)Br 10 0.00000 12.06893 257. RY*( 22)Br 10 0.00000 1.87722 258. RY*( 23)Br 10 0.00000 6.13968 259. RY*( 24)Br 10 0.00001 1.22425 260. RY*( 25)Br 10 0.00000 1.85839 261. RY*( 26)Br 10 0.00000 6.15987 262. RY*( 27)Br 10 0.00000 1.00209 263. RY*( 28)Br 10 0.00000 1.79511 264. RY*( 29)Br 10 0.00000 6.12134 265. RY*( 30)Br 10 0.00000 2.36560 266. RY*( 31)Br 10 0.00000 1.95706 267. RY*( 32)Br 10 0.00000 6.15159 268. RY*( 33)Br 10 0.00000 284.79911 269. RY*( 34)Br 10 0.00001 1.92411 270. RY*( 35)Br 10 0.00000 6.17308 271. RY*( 1) H 11 0.00174 0.96059 272. RY*( 2) H 11 0.00013 2.00083 273. RY*( 3) H 11 0.00013 2.23035 274. RY*( 4) H 11 0.00008 2.44089 275. RY*( 5) H 11 0.00004 2.51703 276. RY*( 1) H 12 0.00095 0.85669 277. RY*( 2) H 12 0.00017 2.08102 278. RY*( 3) H 12 0.00012 2.24583 279. RY*( 4) H 12 0.00007 2.39452 280. RY*( 5) H 12 0.00004 2.60357 281. RY*( 1) H 13 0.00154 0.88828 282. RY*( 2) H 13 0.00014 2.20012 283. RY*( 3) H 13 0.00012 2.03276 284. RY*( 4) H 13 0.00010 2.32469 285. RY*( 5) H 13 0.00004 2.65042 286. RY*( 1) H 14 0.00091 0.76201 287. RY*( 2) H 14 0.00016 2.10104 288. RY*( 3) H 14 0.00013 2.21048 289. RY*( 4) H 14 0.00006 2.18524 290. RY*( 5) H 14 0.00002 2.86659 291. RY*( 1) H 15 0.00154 0.88828 292. RY*( 2) H 15 0.00014 2.20012 293. RY*( 3) H 15 0.00012 2.03276 294. RY*( 4) H 15 0.00010 2.32469 295. RY*( 5) H 15 0.00004 2.65042 296. RY*( 1) H 16 0.00091 0.76201 297. RY*( 2) H 16 0.00016 2.10104 298. RY*( 3) H 16 0.00013 2.21048 299. RY*( 4) H 16 0.00006 2.18524 300. RY*( 5) H 16 0.00002 2.86659 301. RY*( 1) H 17 0.00174 0.96059 302. RY*( 2) H 17 0.00013 2.00083 303. RY*( 3) H 17 0.00013 2.23035 304. RY*( 4) H 17 0.00008 2.44089 305. RY*( 5) H 17 0.00004 2.51703 306. RY*( 1) H 18 0.00095 0.85669 307. RY*( 2) H 18 0.00017 2.08102 308. RY*( 3) H 18 0.00012 2.24583 309. RY*( 4) H 18 0.00007 2.39452 310. RY*( 5) H 18 0.00004 2.60357 311. BD*( 1) C 1 - C 2 0.01839 0.36664 312. BD*( 1) C 1 - C 6 0.02551 0.35213 313. BD*( 1) C 1 - H 17 0.01772 0.38074 314. BD*( 1) C 1 - H 18 0.01212 0.39388 315. BD*( 1) C 2 - C 3 0.01390 0.37390 316. BD*( 1) C 2 - H 15 0.01714 0.37929 317. BD*( 1) C 2 - H 16 0.01179 0.39033 318. BD*( 1) C 3 - C 4 0.01839 0.36664 319. BD*( 1) C 3 - H 13 0.01714 0.37929 320. BD*( 1) C 3 - H 14 0.01179 0.39033 321. BD*( 1) C 4 - C 5 0.02551 0.35213 322. BD*( 1) C 4 - H 11 0.01772 0.38074 323. BD*( 1) C 4 - H 12 0.01212 0.39388 324. BD*( 1) C 5 - C 6 0.03374 0.34593 325. BD*( 1) C 5 - H 9 0.02727 0.39068 326. BD*( 1) C 5 -Br 10 0.04280 0.03603 327. BD*( 1) C 6 -Br 7 0.04280 0.03603 328. BD*( 1) C 6 - H 8 0.02727 0.39068 ------------------------------- Total Lewis 115.48799 ( 99.5586%) Valence non-Lewis 0.39314 ( 0.3389%) Rydberg non-Lewis 0.11887 ( 0.1025%) ------------------------------- Total unit 1 116.00000 (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)\C6H10Br2\ESSELMAN\11-Sep- 2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C6H10Br2 S,S-1,2-dibromocyclohexane\\0,1\C\C,1,1.534205229\C,2,1.528906906,1,1 10.7828645\C,3,1.534205229,2,110.7828645,1,55.97463874,0\C,4,1.5308099 35,3,111.4930951,2,-55.83398882,0\C,1,1.530809935,2,111.4930951,3,-55. 83398882,0\Br,6,1.996200521,1,108.3123931,2,178.4812445,0\H,6,1.088515 065,1,111.1194073,2,-68.32334909,0\H,5,1.088515065,6,110.3088749,1,69. 37096322,0\Br,5,1.996200521,6,111.7927744,1,-175.8879307,0\H,4,1.09414 5839,3,109.6102206,2,64.89651344,0\H,4,1.091162158,3,110.9620439,2,-17 7.3932529,0\H,3,1.095919655,2,109.5811034,1,-65.30210964,0\H,3,1.09312 9565,2,110.7783691,1,177.3627751,0\H,2,1.095919655,1,109.7795744,6,65. 32563145,0\H,2,1.093129565,1,109.2321111,6,-178.1286469,0\H,1,1.094145 839,2,109.6102206,3,64.89651344,0\H,1,1.091162158,2,110.9620439,3,-177 .3932529,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-5383.0321979\RMSD=4 .959e-09\Dipole=-0.4758054,-0.7126145,1.2536958\Quadrupole=-0.5312699, 0.0172184,0.5140515,-1.1404076,-1.616938,-1.5718935\PG=C02 [X(C6H10Br2 )]\\@ The archive entry for this job was punched. IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 5 minutes 34.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 21.3 seconds. File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 11 07:23:39 2025.