Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/401935/Gau-7818.inp" -scrdir="/scratch/webmo-13362/401935/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7819. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 31-Jul-2019 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------- C6H5MgBr -------- 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 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 Mg 5 B7 4 A6 3 D5 0 Br 8 B8 4 A7 3 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 1 D8 0 H 2 B11 1 A10 6 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.39065 B2 1.39065 B3 1.39291 B4 1.40596 B5 1.40596 B6 1.08688 B7 2.07221 B8 2.3526 B9 1.08688 B10 1.08453 B11 1.08397 B12 1.08453 A1 119.56075 A2 119.97891 A3 121.97161 A4 116.53822 A5 120.39271 A6 121.73089 A7 156.95969 A8 117.63568 A9 119.99253 A10 120.21963 A11 119.99253 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. D10 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.390645 3 6 0 1.209629 0.000000 2.076715 4 6 0 2.410287 0.000000 1.370592 5 6 0 2.447367 0.000000 -0.034879 6 6 0 1.206549 0.000000 -0.696009 7 1 0 1.162111 0.000000 -1.781976 8 12 0 4.237968 0.000000 -1.077855 9 35 0 6.270855 0.000000 -2.261956 10 1 0 3.332974 0.000000 1.945003 11 1 0 1.217802 0.000000 3.161215 12 1 0 -0.936659 0.000000 1.936224 13 1 0 -0.939302 0.000000 -0.542143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390645 0.000000 3 C 2.403320 1.390645 0.000000 4 C 2.772725 2.410370 1.392906 0.000000 5 C 2.447616 2.832265 2.447616 1.405960 0.000000 6 C 1.392906 2.410370 2.772725 2.391616 1.405960 7 H 2.127426 3.378761 3.858983 3.390668 2.168924 8 Mg 4.372887 4.904474 4.372887 3.055374 2.072209 9 Br 6.666339 7.257074 6.666339 5.300886 4.424809 10 H 3.858983 3.378761 2.127426 1.086876 2.168924 11 H 3.387672 2.148944 1.084531 2.151360 3.424448 12 H 2.150882 1.083968 2.150882 3.394406 3.916233 13 H 1.084531 2.148944 3.387672 3.857240 3.424448 6 7 8 9 10 6 C 0.000000 7 H 1.086876 0.000000 8 Mg 3.055374 3.155421 0.000000 9 Br 5.300886 5.131243 2.352600 0.000000 10 H 3.390668 4.313122 3.155421 5.131243 0.000000 11 H 3.857240 4.943505 5.204912 7.412431 2.439902 12 H 3.394406 4.269643 5.988442 8.341042 4.269643 13 H 2.151360 2.439902 5.204912 7.412431 4.943505 11 12 13 11 H 0.000000 12 H 2.478368 0.000000 13 H 4.285786 2.478368 0.000000 Stoichiometry C6H5BrMg Framework group C2V[C2(HCCMgBr),SGV(C4H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.201660 -3.479593 2 6 0 0.000000 0.000000 -4.179527 3 6 0 0.000000 -1.201660 -3.479593 4 6 0 0.000000 -1.195808 -2.086699 5 6 0 0.000000 0.000000 -1.347262 6 6 0 0.000000 1.195808 -2.086699 7 1 0 0.000000 2.156561 -1.578513 8 12 0 0.000000 0.000000 0.724947 9 35 0 0.000000 0.000000 3.077547 10 1 0 0.000000 -2.156561 -1.578513 11 1 0 0.000000 -2.142893 -4.018377 12 1 0 0.000000 0.000000 -5.263495 13 1 0 0.000000 2.142893 -4.018377 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7688516 0.3506170 0.3305283 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 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 **** 8 0 S 6 1.00 0.000000000000 0.4386650000D+05 0.9179994236D-03 0.6605370000D+04 0.7046995575D-02 0.1513260000D+04 0.3594097743D-01 0.4323170000D+03 0.1414609112D+00 0.1421490000D+03 0.4267637320D+00 0.5139830000D+02 0.4979746873D+00 S 3 1.00 0.000000000000 0.5139830000D+02 0.2513549844D+00 0.1991960000D+02 0.6186709616D+00 0.8024740000D+01 0.1884169883D+00 S 1 1.00 0.000000000000 0.2508170000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.8715310000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1081880000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.4013000000D-01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1460000000D-01 0.1000000000D+01 0.1000000000D+01 P 4 1.00 0.000000000000 0.1938540000D+03 0.1018799728D-01 0.4544200000D+02 0.7535997987D-01 0.1418640000D+02 0.3074189179D+00 0.5057510000D+01 0.7175748083D+00 P 2 1.00 0.000000000000 0.1888610000D+01 0.6673390244D+00 0.7226520000D+00 0.3946490144D+00 P 1 1.00 0.000000000000 0.2364170000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.9335800000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3480900000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3500000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.8750000000D-01 0.1000000000D+01 **** 9 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 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 134 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 51 symmetry adapted cartesian basis functions of B1 symmetry. There are 85 symmetry adapted cartesian basis functions of B2 symmetry. There are 120 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 51 symmetry adapted basis functions of B1 symmetry. There are 81 symmetry adapted basis functions of B2 symmetry. 280 basis functions, 448 primitive gaussians, 298 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 494.6560954472 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+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= 280 RedAO= T EigKep= 3.56D-06 NBF= 120 28 51 81 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 120 28 51 81 ExpMin= 1.46D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) Virtual (B1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A2) (B1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3006.02966441 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0014 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) Virtual (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.78322 -62.43839 -56.25620 -56.25515 -56.25513 Alpha occ. eigenvalues -- -46.82646 -10.17826 -10.17826 -10.17793 -10.17623 Alpha occ. eigenvalues -- -10.17614 -10.16143 -8.65719 -6.48261 -6.47861 Alpha occ. eigenvalues -- -6.47855 -3.13108 -2.59398 -2.59276 -2.59270 Alpha occ. eigenvalues -- -2.58948 -2.58948 -1.87904 -1.87846 -1.87164 Alpha occ. eigenvalues -- -0.85565 -0.75004 -0.74177 -0.73889 -0.60564 Alpha occ. eigenvalues -- -0.59640 -0.51989 -0.45420 -0.45116 -0.42520 Alpha occ. eigenvalues -- -0.39569 -0.37182 -0.34660 -0.33573 -0.28813 Alpha occ. eigenvalues -- -0.28793 -0.27205 -0.26001 -0.25946 Alpha virt. eigenvalues -- -0.05730 -0.03814 -0.02440 -0.01982 -0.00205 Alpha virt. eigenvalues -- -0.00138 0.01525 0.01812 0.02686 0.03125 Alpha virt. eigenvalues -- 0.03707 0.04048 0.05851 0.06196 0.06451 Alpha virt. eigenvalues -- 0.07556 0.07884 0.07889 0.08913 0.09087 Alpha virt. eigenvalues -- 0.09383 0.11095 0.11221 0.11432 0.11883 Alpha virt. eigenvalues -- 0.12182 0.13037 0.13359 0.14403 0.15528 Alpha virt. eigenvalues -- 0.16675 0.16795 0.16835 0.17113 0.17703 Alpha virt. eigenvalues -- 0.18542 0.19198 0.19978 0.20122 0.20649 Alpha virt. eigenvalues -- 0.21266 0.22146 0.22869 0.23444 0.23463 Alpha virt. eigenvalues -- 0.24706 0.24957 0.26084 0.27063 0.27359 Alpha virt. eigenvalues -- 0.27992 0.31129 0.32124 0.32423 0.33456 Alpha virt. eigenvalues -- 0.35740 0.37082 0.37984 0.41334 0.41521 Alpha virt. eigenvalues -- 0.43746 0.44028 0.45326 0.47444 0.48033 Alpha virt. eigenvalues -- 0.49713 0.51134 0.51939 0.52000 0.52219 Alpha virt. eigenvalues -- 0.53264 0.54068 0.55502 0.56121 0.58172 Alpha virt. eigenvalues -- 0.60118 0.60396 0.61139 0.61993 0.62895 Alpha virt. eigenvalues -- 0.64678 0.64788 0.65056 0.66176 0.68445 Alpha virt. eigenvalues -- 0.69647 0.69697 0.73638 0.73819 0.73886 Alpha virt. eigenvalues -- 0.73891 0.75081 0.76930 0.77986 0.78540 Alpha virt. eigenvalues -- 0.78759 0.80675 0.80967 0.81576 0.81806 Alpha virt. eigenvalues -- 0.82793 0.84302 0.84993 0.86026 0.91797 Alpha virt. eigenvalues -- 0.94533 0.97820 0.98267 1.03905 1.05428 Alpha virt. eigenvalues -- 1.12141 1.12600 1.13733 1.15187 1.22439 Alpha virt. eigenvalues -- 1.22812 1.23573 1.24089 1.31270 1.32117 Alpha virt. eigenvalues -- 1.32985 1.33840 1.35427 1.35871 1.35879 Alpha virt. eigenvalues -- 1.49427 1.51729 1.52921 1.55508 1.57557 Alpha virt. eigenvalues -- 1.58717 1.58905 1.65740 1.70151 1.73501 Alpha virt. eigenvalues -- 1.77827 1.83771 1.84734 1.88073 1.89952 Alpha virt. eigenvalues -- 1.93603 1.95347 1.98877 2.04254 2.04510 Alpha virt. eigenvalues -- 2.05668 2.07619 2.15493 2.16675 2.21332 Alpha virt. eigenvalues -- 2.32475 2.33838 2.45404 2.51939 2.64228 Alpha virt. eigenvalues -- 2.66359 2.66377 2.69486 2.74292 2.76029 Alpha virt. eigenvalues -- 2.76176 2.83142 2.83979 2.83986 2.84051 Alpha virt. eigenvalues -- 2.85288 2.95900 3.00703 3.06440 3.09268 Alpha virt. eigenvalues -- 3.10254 3.13105 3.15565 3.20846 3.21791 Alpha virt. eigenvalues -- 3.22503 3.29401 3.29871 3.30688 3.31724 Alpha virt. eigenvalues -- 3.36001 3.38924 3.38962 3.43552 3.44409 Alpha virt. eigenvalues -- 3.46995 3.53574 3.56924 3.57193 3.58125 Alpha virt. eigenvalues -- 3.59711 3.60288 3.61871 3.65318 3.74241 Alpha virt. eigenvalues -- 3.74769 3.74789 3.81582 3.82803 3.86840 Alpha virt. eigenvalues -- 3.87612 3.91932 3.93309 3.94986 3.98149 Alpha virt. eigenvalues -- 4.03094 4.44065 4.51843 4.61728 4.78113 Alpha virt. eigenvalues -- 4.82037 5.24939 5.76423 5.88048 6.13175 Alpha virt. eigenvalues -- 6.21286 6.21856 6.30118 6.32658 6.32948 Alpha virt. eigenvalues -- 6.87906 7.59228 7.59770 7.71488 23.62823 Alpha virt. eigenvalues -- 23.98150 23.98697 24.02528 24.08245 24.10970 Alpha virt. eigenvalues -- 48.09538 103.27644 289.80700 289.81224 289.93093 Alpha virt. eigenvalues -- 1020.92526 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (B1)--O Eigenvalues -- -482.78322 -62.43839 -56.25620 -56.25515 -56.25513 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00001 -0.00004 0.00001 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 8 3PY 0.00000 0.00001 -0.00004 0.00001 0.00000 9 3PZ 0.00000 0.00004 -0.00001 -0.00001 0.00000 10 4S 0.00003 0.00046 0.00048 -0.00022 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 12 4PY 0.00000 -0.00001 -0.00015 -0.00003 0.00000 13 4PZ 0.00002 0.00028 0.00010 -0.00019 0.00000 14 5S 0.00009 0.00121 -0.00681 0.00155 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00006 16 5PY -0.00007 -0.00100 0.00059 0.00149 0.00000 17 5PZ -0.00003 -0.00045 -0.00128 0.00298 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00001 0.00012 -0.00004 -0.00001 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00001 0.00012 -0.00011 0.00002 0.00000 26 7D+2 0.00000 0.00004 -0.00006 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 2S 0.00000 0.00000 0.00000 0.00000 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00000 -0.00001 0.00001 0.00000 0.00000 33 3S 0.00000 0.00002 0.00000 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00004 -0.00005 0.00000 0.00000 37 4S -0.00002 -0.00028 -0.00021 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 -0.00012 0.00000 40 4PZ -0.00001 -0.00011 -0.00016 0.00000 0.00000 41 5S -0.00028 -0.00401 0.00398 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 -0.00004 43 5PY 0.00000 0.00000 0.00000 0.00295 0.00000 44 5PZ -0.00002 -0.00035 0.00092 0.00000 0.00000 45 6D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00005 -0.00002 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00007 -0.00002 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 0.00001 -0.00004 -0.00001 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 62 3PY 0.00000 -0.00001 0.00004 0.00001 0.00000 63 3PZ 0.00000 0.00004 -0.00001 0.00001 0.00000 64 4S 0.00003 0.00046 0.00048 0.00022 0.00000 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 66 4PY 0.00000 0.00001 0.00015 -0.00003 0.00000 67 4PZ 0.00002 0.00028 0.00010 0.00019 0.00000 68 5S 0.00009 0.00121 -0.00681 -0.00155 0.00000 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00006 70 5PY 0.00007 0.00100 -0.00059 0.00149 0.00000 71 5PZ -0.00003 -0.00045 -0.00128 -0.00298 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00001 0.00012 -0.00004 0.00001 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 -0.00001 -0.00012 0.00011 0.00002 0.00000 80 7D+2 0.00000 0.00004 -0.00006 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 86 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 87 3S 0.00000 -0.00006 0.00008 -0.00001 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 89 3PY 0.00000 0.00002 0.00000 0.00001 0.00000 90 3PZ 0.00000 0.00006 -0.00001 -0.00002 0.00000 91 4S 0.00001 0.00007 -0.00072 -0.00002 0.00000 92 4PX 0.00000 0.00000 0.00000 0.00000 0.00005 93 4PY 0.00004 0.00057 -0.00041 0.00006 0.00000 94 4PZ 0.00001 0.00012 0.00030 0.00034 0.00000 95 5S 0.00005 0.00077 0.00467 0.00174 0.00000 96 5PX 0.00000 0.00000 0.00000 0.00000 -0.00012 97 5PY -0.00003 -0.00047 -0.00005 -0.00162 0.00000 98 5PZ -0.00011 -0.00150 -0.00106 -0.00304 0.00000 99 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 100 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 101 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 102 6D+2 0.00000 0.00001 0.00000 0.00000 0.00000 103 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D 0 -0.00001 -0.00018 0.00012 0.00000 0.00000 105 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 106 7D-1 -0.00001 -0.00012 0.00017 0.00004 0.00000 107 7D+2 -0.00001 -0.00016 0.00015 0.00000 0.00000 108 7D-2 0.00000 0.00000 0.00000 0.00000 0.00002 109 5 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 110 2S 0.00000 -0.00001 0.00002 0.00000 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S 0.00001 0.00015 -0.00022 0.00000 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 116 3PY 0.00000 0.00000 0.00000 0.00002 0.00000 117 3PZ 0.00000 0.00005 -0.00007 0.00000 0.00000 118 4S -0.00014 -0.00193 0.00170 0.00000 0.00000 119 4PX 0.00000 0.00000 0.00000 0.00000 -0.00011 120 4PY 0.00000 0.00000 0.00000 0.00022 0.00000 121 4PZ 0.00004 0.00061 -0.00008 0.00000 0.00000 122 5S 0.00033 0.00471 0.00079 0.00000 0.00000 123 5PX 0.00000 0.00000 0.00000 0.00000 0.00002 124 5PY 0.00000 0.00000 0.00000 -0.00275 0.00000 125 5PZ 0.00031 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0.78035 7 3PX 0.42012 8 3PY 0.51437 9 3PZ 0.52751 10 4S 0.37467 11 4PX 0.34415 12 4PY 0.19983 13 4PZ 0.17725 14 5S 0.08616 15 5PX 0.02064 16 5PY -0.00976 17 5PZ 0.04604 18 6D 0 0.00475 19 6D+1 0.00157 20 6D-1 0.00560 21 6D+2 0.00245 22 6D-2 0.00101 23 7D 0 0.01434 24 7D+1 0.02002 25 7D-1 0.02027 26 7D+2 0.00541 27 7D-2 0.01010 28 2 C 1S 1.10326 29 2S 0.88522 30 2PX 0.17038 31 2PY 0.24597 32 2PZ 0.23656 33 3S 0.78048 34 3PX 0.41833 35 3PY 0.53411 36 3PZ 0.50987 37 4S 0.36502 38 4PX 0.34328 39 4PY 0.15832 40 4PZ 0.20628 41 5S 0.00484 42 5PX 0.02197 43 5PY -0.01967 44 5PZ 0.01037 45 6D 0 0.00414 46 6D+1 0.00073 47 6D-1 0.00563 48 6D+2 0.00304 49 6D-2 0.00188 50 7D 0 0.01729 51 7D+1 0.00477 52 7D-1 0.01242 53 7D+2 0.01055 54 7D-2 0.02621 55 3 C 1S 1.10326 56 2S 0.88522 57 2PX 0.17101 58 2PY 0.23817 59 2PZ 0.24339 60 3S 0.78035 61 3PX 0.42012 62 3PY 0.51437 63 3PZ 0.52751 64 4S 0.37467 65 4PX 0.34415 66 4PY 0.19983 67 4PZ 0.17725 68 5S 0.08616 69 5PX 0.02064 70 5PY -0.00976 71 5PZ 0.04604 72 6D 0 0.00475 73 6D+1 0.00157 74 6D-1 0.00560 75 6D+2 0.00245 76 6D-2 0.00101 77 7D 0 0.01434 78 7D+1 0.02002 79 7D-1 0.02027 80 7D+2 0.00541 81 7D-2 0.01010 82 4 C 1S 1.10330 83 2S 0.88525 84 2PX 0.16999 85 2PY 0.23628 86 2PZ 0.24055 87 3S 0.78095 88 3PX 0.41637 89 3PY 0.51382 90 3PZ 0.52352 91 4S 0.36940 92 4PX 0.35829 93 4PY 0.19482 94 4PZ 0.17266 95 5S -0.00749 96 5PX 0.04957 97 5PY 0.05802 98 5PZ 0.11739 99 6D 0 0.00530 100 6D+1 0.00159 101 6D-1 0.00546 102 6D+2 0.00253 103 6D-2 0.00082 104 7D 0 0.02428 105 7D+1 0.02076 106 7D-1 0.03603 107 7D+2 0.00833 108 7D-2 0.00996 109 5 C 1S 1.10345 110 2S 0.88502 111 2PX 0.15624 112 2PY 0.23244 113 2PZ 0.23983 114 3S 0.76544 115 3PX 0.38902 116 3PY 0.50741 117 3PZ 0.54735 118 4S 0.52846 119 4PX 0.34002 120 4PY 0.19335 121 4PZ 0.28223 122 5S -0.81082 123 5PX -0.03731 124 5PY -0.06781 125 5PZ -0.06385 126 6D 0 0.00114 127 6D+1 0.00081 128 6D-1 0.00612 129 6D+2 0.00284 130 6D-2 0.00163 131 7D 0 0.02221 132 7D+1 0.00325 133 7D-1 0.01170 134 7D+2 0.01264 135 7D-2 0.02461 136 6 C 1S 1.10330 137 2S 0.88525 138 2PX 0.16999 139 2PY 0.23628 140 2PZ 0.24055 141 3S 0.78095 142 3PX 0.41637 143 3PY 0.51382 144 3PZ 0.52352 145 4S 0.36940 146 4PX 0.35829 147 4PY 0.19482 148 4PZ 0.17266 149 5S -0.00749 150 5PX 0.04957 151 5PY 0.05802 152 5PZ 0.11739 153 6D 0 0.00530 154 6D+1 0.00159 155 6D-1 0.00546 156 6D+2 0.00253 157 6D-2 0.00082 158 7D 0 0.02428 159 7D+1 0.02076 160 7D-1 0.03603 161 7D+2 0.00833 162 7D-2 0.00996 163 7 H 1S 0.28279 164 2S 0.52807 165 3S 0.08961 166 4PX 0.00638 167 4PY 0.01449 168 4PZ 0.00621 169 8 Mg 1S 0.77920 170 2S 1.19681 171 3S 1.03417 172 4S 0.95200 173 5S 0.65769 174 6S 0.36363 175 7S -0.01394 176 7PX -0.00044 177 7PY 0.00098 178 7PZ -0.00296 179 8PX 0.78056 180 8PY 0.77984 181 8PZ 0.79716 182 9PX 1.18393 183 9PY 1.18370 184 9PZ 1.17354 185 10PX 0.06241 186 10PY 0.05957 187 10PZ 0.21707 188 11PX 0.04495 189 11PY 0.01780 190 11PZ -0.02593 191 12PX 0.01865 192 12PY -0.00669 193 12PZ 0.04301 194 13D 0 0.03243 195 13D+1 0.01301 196 13D-1 0.01025 197 13D+2 0.00009 198 13D-2 0.00006 199 14D 0 0.02077 200 14D+1 0.05250 201 14D-1 0.04361 202 14D+2 0.00126 203 14D-2 0.00107 204 9 Br 1S 0.74783 205 2S 1.21097 206 3S 1.18956 207 4S 0.79312 208 5S 1.01251 209 6S 1.01138 210 7S 1.29573 211 8S 0.68907 212 9S 0.06917 213 9PX 0.02081 214 9PY 0.02538 215 9PZ 0.05086 216 10PX 0.15839 217 10PY 0.15839 218 10PZ 0.15826 219 11PX 1.83196 220 11PY 1.83196 221 11PZ 1.83200 222 12PX 1.60817 223 12PY 1.60808 224 12PZ 1.60320 225 13PX 0.36059 226 13PY 0.36069 227 13PZ 0.36518 228 14PX 0.30583 229 14PY 0.30532 230 14PZ 0.28189 231 15PX 1.00023 232 15PY 0.99958 233 15PZ 0.93326 234 16PX 0.62313 235 16PY 0.61599 236 16PZ 0.49434 237 17D 0 1.54927 238 17D+1 1.54971 239 17D-1 1.54962 240 17D+2 1.55075 241 17D-2 1.55076 242 18D 0 0.40094 243 18D+1 0.39983 244 18D-1 0.40024 245 18D+2 0.39805 246 18D-2 0.39796 247 19D 0 0.04495 248 19D+1 0.04527 249 19D-1 0.04478 250 19D+2 0.04652 251 19D-2 0.04662 252 20D 0 0.01244 253 20D+1 0.01026 254 20D-1 0.01033 255 20D+2 0.00473 256 20D-2 0.00468 257 10 H 1S 0.28279 258 2S 0.52807 259 3S 0.08961 260 4PX 0.00638 261 4PY 0.01449 262 4PZ 0.00621 263 11 H 1S 0.28083 264 2S 0.52705 265 3S 0.08231 266 4PX 0.00621 267 4PY 0.01420 268 4PZ 0.00699 269 12 H 1S 0.28091 270 2S 0.52710 271 3S 0.08201 272 4PX 0.00615 273 4PY 0.00342 274 4PZ 0.01783 275 13 H 1S 0.28083 276 2S 0.52705 277 3S 0.08231 278 4PX 0.00621 279 4PY 0.01420 280 4PZ 0.00699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.439253 0.341175 0.253735 -0.259427 0.123602 0.050127 2 C 0.341175 5.284822 0.341175 0.070564 -0.527809 0.070564 3 C 0.253735 0.341175 5.439253 0.050127 0.123602 -0.259427 4 C -0.259427 0.070564 0.050127 5.712938 0.094080 -0.092800 5 C 0.123602 -0.527809 0.123602 0.094080 6.779605 0.094080 6 C 0.050127 0.070564 -0.259427 -0.092800 0.094080 5.712938 7 H -0.109032 0.028391 -0.018301 0.000343 -0.123394 0.524204 8 Mg 0.022806 0.136042 0.022806 0.200105 -0.979357 0.200105 9 Br 0.004810 0.006172 0.004810 0.031555 -0.251786 0.031555 10 H -0.018301 0.028391 -0.109032 0.524204 -0.123394 0.000343 11 H 0.021159 -0.078715 0.414154 -0.062223 0.041023 -0.002793 12 H -0.076170 0.439203 -0.076170 0.031080 -0.013839 0.031080 13 H 0.414154 -0.078715 0.021159 -0.002793 0.041023 -0.062223 7 8 9 10 11 12 1 C -0.109032 0.022806 0.004810 -0.018301 0.021159 -0.076170 2 C 0.028391 0.136042 0.006172 0.028391 -0.078715 0.439203 3 C -0.018301 0.022806 0.004810 -0.109032 0.414154 -0.076170 4 C 0.000343 0.200105 0.031555 0.524204 -0.062223 0.031080 5 C -0.123394 -0.979357 -0.251786 -0.123394 0.041023 -0.013839 6 C 0.524204 0.200105 0.031555 0.000343 -0.002793 0.031080 7 H 0.630993 0.000792 -0.000398 -0.000198 0.000147 -0.000560 8 Mg 0.000792 11.408414 0.462024 0.000792 -0.001024 -0.000738 9 Br -0.000398 0.462024 35.282265 -0.000398 -0.000022 -0.000016 10 H -0.000198 0.000792 -0.000398 0.630993 -0.005435 -0.000560 11 H 0.000147 -0.001024 -0.000022 -0.005435 0.597753 -0.006024 12 H -0.000560 -0.000738 -0.000016 -0.000560 -0.006024 0.596163 13 H -0.005435 -0.001024 -0.000022 0.000147 -0.000402 -0.006024 13 1 C 0.414154 2 C -0.078715 3 C 0.021159 4 C -0.002793 5 C 0.041023 6 C -0.062223 7 H -0.005435 8 Mg -0.001024 9 Br -0.000022 10 H 0.000147 11 H -0.000402 12 H -0.006024 13 H 0.597753 Mulliken charges: 1 1 C -0.207891 2 C -0.061261 3 C -0.207891 4 C -0.297753 5 C 0.722566 6 C -0.297753 7 H 0.072448 8 Mg 0.528257 9 Br -0.570549 10 H 0.072448 11 H 0.082402 12 H 0.082575 13 H 0.082402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.125489 2 C 0.021314 3 C -0.125489 4 C -0.225305 5 C 0.722566 6 C -0.225305 8 Mg 0.528257 9 Br -0.570549 Electronic spatial extent (au): = 2895.1316 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1947 Tot= 2.1947 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.6820 YY= -59.3043 ZZ= -74.3950 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1118 YY= 7.4894 ZZ= -7.6012 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 34.5073 XYY= 0.0000 XXY= 0.0000 XXZ= 45.7816 XZZ= 0.0000 YZZ= 0.0000 YYZ= 25.1197 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.8489 YYYY= -320.1757 ZZZZ= -3024.9273 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -78.0716 XXZZ= -582.2871 YYZZ= -551.4552 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.946560954472D+02 E-N=-8.160669477512D+03 KE= 3.001693431494D+03 Symmetry A1 KE= 2.177271135979D+03 Symmetry A2 KE= 4.524454471475D+01 Symmetry B1 KE= 3.524941426049D+02 Symmetry B2 KE= 4.266836081950D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -482.783225 595.073438 2 (A1)--O -62.438386 116.675724 3 (A1)--O -56.256197 116.515973 4 (B2)--O -56.255153 116.518560 5 (B1)--O -56.255131 116.518635 6 (A1)--O -46.826461 67.171844 7 (B2)--O -10.178263 15.952294 8 (A1)--O -10.178259 15.953745 9 (A1)--O -10.177931 15.951243 10 (B2)--O -10.176234 15.953301 11 (A1)--O -10.176136 15.954683 12 (A1)--O -10.161430 15.955654 13 (A1)--O -8.657186 28.028596 14 (A1)--O -6.482609 25.968676 15 (B2)--O -6.478612 25.980852 16 (B1)--O -6.478553 25.980995 17 (A1)--O -3.131076 8.577507 18 (A1)--O -2.593983 21.484954 19 (B2)--O -2.592761 21.493684 20 (B1)--O -2.592704 21.494833 21 (A2)--O -2.589484 21.511171 22 (A1)--O -2.589483 21.510955 23 (B2)--O -1.879040 7.779096 24 (B1)--O -1.878456 7.782115 25 (A1)--O -1.871640 7.785669 26 (A1)--O -0.855647 1.489472 27 (B2)--O -0.750038 1.604018 28 (A1)--O -0.741766 1.750326 29 (A1)--O -0.738894 3.719674 30 (B2)--O -0.605638 1.465699 31 (A1)--O -0.596397 1.495408 32 (A1)--O -0.519888 0.998471 33 (A1)--O -0.454202 1.303996 34 (B2)--O -0.451161 1.480208 35 (B2)--O -0.425196 1.239614 36 (A1)--O -0.395691 1.317575 37 (B1)--O -0.371825 0.927846 38 (B2)--O -0.346602 1.416654 39 (A1)--O -0.335729 2.344904 40 (B2)--O -0.288129 2.457823 41 (B1)--O -0.287925 2.453141 42 (A1)--O -0.272053 1.607081 43 (A2)--O -0.260010 1.111101 44 (B1)--O -0.259463 1.089506 45 (A1)--V -0.057298 0.890275 46 (B1)--V -0.038136 0.937006 47 (B2)--V -0.024399 0.551540 48 (A2)--V -0.019820 1.187140 49 (B1)--V -0.002054 0.620674 50 (A1)--V -0.001380 0.247439 51 (B2)--V 0.015246 0.255270 52 (A1)--V 0.018121 0.363509 53 (A1)--V 0.026862 0.255241 54 (B1)--V 0.031249 0.368171 55 (B2)--V 0.037069 0.215987 56 (A1)--V 0.040480 0.267167 57 (A1)--V 0.058512 0.299311 58 (B1)--V 0.061959 0.293218 59 (B2)--V 0.064513 0.346169 60 (A1)--V 0.075561 0.292506 61 (A2)--V 0.078840 0.289275 62 (A1)--V 0.078889 0.313033 63 (B1)--V 0.089134 0.330879 64 (B2)--V 0.090872 0.309667 65 (A1)--V 0.093830 0.417004 66 (B1)--V 0.110947 0.607498 67 (A1)--V 0.112208 0.371644 68 (B2)--V 0.114315 0.380067 69 (A2)--V 0.118832 0.448106 70 (B1)--V 0.121817 0.631746 71 (A1)--V 0.130370 0.517746 72 (B2)--V 0.133586 0.389974 73 (B2)--V 0.144034 0.400153 74 (B1)--V 0.155284 0.433337 75 (A1)--V 0.166755 0.514495 76 (B1)--V 0.167953 0.709174 77 (B2)--V 0.168353 0.522999 78 (A2)--V 0.171129 0.413205 79 (A1)--V 0.177035 0.521426 80 (B1)--V 0.185425 0.741336 81 (A1)--V 0.191982 0.562077 82 (B2)--V 0.199785 0.574346 83 (A1)--V 0.201221 0.743297 84 (A1)--V 0.206490 0.681513 85 (B2)--V 0.212657 0.625000 86 (A1)--V 0.221462 0.641437 87 (A1)--V 0.228694 0.801013 88 (B2)--V 0.234441 0.576410 89 (B1)--V 0.234629 0.929474 90 (A1)--V 0.247064 0.645120 91 (B2)--V 0.249573 0.921435 92 (A1)--V 0.260840 0.945823 93 (B2)--V 0.270633 0.550292 94 (A1)--V 0.273585 0.564802 95 (B2)--V 0.279919 0.655432 96 (A1)--V 0.311286 1.096846 97 (A1)--V 0.321241 1.390984 98 (B2)--V 0.324230 1.373685 99 (A1)--V 0.334561 1.396833 100 (A2)--V 0.357398 1.544523 101 (B2)--V 0.370823 1.562963 102 (A1)--V 0.379836 1.440836 103 (A1)--V 0.413345 1.537270 104 (B1)--V 0.415213 1.750188 105 (B2)--V 0.437455 1.657455 106 (A1)--V 0.440279 1.382220 107 (A1)--V 0.453262 1.469045 108 (B2)--V 0.474441 1.648679 109 (B1)--V 0.480329 1.472452 110 (A1)--V 0.497128 1.990497 111 (B2)--V 0.511338 1.374769 112 (A1)--V 0.519386 1.660628 113 (B2)--V 0.519998 1.641252 114 (B1)--V 0.522191 1.375297 115 (A2)--V 0.532637 1.265705 116 (A1)--V 0.540685 1.776257 117 (B2)--V 0.555023 1.679156 118 (B1)--V 0.561209 1.522073 119 (B1)--V 0.581720 1.557179 120 (A1)--V 0.601181 1.738302 121 (A2)--V 0.603958 1.507374 122 (B1)--V 0.611393 1.832686 123 (B2)--V 0.619933 1.778603 124 (A1)--V 0.628946 1.695442 125 (A1)--V 0.646779 1.660115 126 (B2)--V 0.647880 1.706195 127 (A2)--V 0.650560 1.260729 128 (B1)--V 0.661756 1.623176 129 (A1)--V 0.684447 2.106521 130 (B1)--V 0.696467 1.472600 131 (B2)--V 0.696973 1.948261 132 (B2)--V 0.736378 1.723664 133 (A1)--V 0.738185 2.195825 134 (A2)--V 0.738864 1.364148 135 (B1)--V 0.738912 1.474018 136 (A1)--V 0.750806 1.849913 137 (A2)--V 0.769302 1.403355 138 (B2)--V 0.779858 2.241098 139 (A1)--V 0.785396 1.915752 140 (A1)--V 0.787586 1.893568 141 (B2)--V 0.806752 1.645987 142 (A1)--V 0.809667 2.030944 143 (B2)--V 0.815761 2.084839 144 (B1)--V 0.818055 1.562726 145 (A1)--V 0.827929 1.630412 146 (A2)--V 0.843021 1.553437 147 (A1)--V 0.849926 2.008317 148 (B2)--V 0.860265 1.872479 149 (A1)--V 0.917967 2.348625 150 (B1)--V 0.945330 1.620780 151 (A1)--V 0.978205 2.174710 152 (B2)--V 0.982673 1.609988 153 (B2)--V 1.039054 1.872931 154 (A1)--V 1.054279 2.970948 155 (A2)--V 1.121411 1.664724 156 (A1)--V 1.126004 2.199828 157 (B2)--V 1.137333 1.759782 158 (B1)--V 1.151873 1.722356 159 (A1)--V 1.224395 2.567702 160 (A2)--V 1.228124 1.876942 161 (A1)--V 1.235727 2.184125 162 (B1)--V 1.240887 1.896801 163 (A1)--V 1.312698 2.790100 164 (B1)--V 1.321165 2.009761 165 (B2)--V 1.329854 2.622777 166 (A1)--V 1.338397 2.402135 167 (B2)--V 1.354269 2.463756 168 (B2)--V 1.358706 2.274762 169 (A1)--V 1.358795 2.245677 170 (A1)--V 1.494265 2.447326 171 (B2)--V 1.517289 2.522383 172 (A1)--V 1.529212 2.982441 173 (B2)--V 1.555081 2.866159 174 (A1)--V 1.575570 2.350989 175 (B2)--V 1.587168 2.734487 176 (A2)--V 1.589047 2.077502 177 (B1)--V 1.657403 2.332436 178 (B2)--V 1.701506 2.809058 179 (A1)--V 1.735012 3.420566 180 (A2)--V 1.778267 2.598567 181 (A2)--V 1.837709 6.579893 182 (A1)--V 1.847343 6.552423 183 (B1)--V 1.880735 2.709342 184 (A1)--V 1.899524 3.268794 185 (B1)--V 1.936032 6.598211 186 (B2)--V 1.953469 6.351936 187 (A2)--V 1.988766 2.671723 188 (A1)--V 2.042544 6.608300 189 (B1)--V 2.045103 6.988759 190 (B2)--V 2.056677 6.082708 191 (B2)--V 2.076186 4.081202 192 (B1)--V 2.154930 2.951580 193 (A1)--V 2.166746 6.814807 194 (A1)--V 2.213316 4.099975 195 (A1)--V 2.324751 3.667072 196 (B2)--V 2.338378 4.450011 197 (B2)--V 2.454035 3.943719 198 (A1)--V 2.519390 4.208624 199 (B1)--V 2.642276 6.271524 200 (A1)--V 2.663593 3.926349 201 (B2)--V 2.663771 3.614994 202 (A1)--V 2.694859 4.238793 203 (B2)--V 2.742918 4.128725 204 (B2)--V 2.760287 4.045207 205 (A1)--V 2.761755 4.077158 206 (A2)--V 2.831416 6.291392 207 (B1)--V 2.839793 6.266278 208 (A1)--V 2.839859 4.437202 209 (A2)--V 2.840515 6.273968 210 (B1)--V 2.852881 6.309567 211 (B2)--V 2.958998 5.151017 212 (B2)--V 3.007028 5.294533 213 (A2)--V 3.064402 4.637741 214 (A1)--V 3.092684 5.122341 215 (B1)--V 3.102539 6.108640 216 (A1)--V 3.131046 5.208968 217 (B1)--V 3.155650 5.203969 218 (B2)--V 3.208462 5.873563 219 (B2)--V 3.217913 5.434492 220 (A1)--V 3.225027 5.601014 221 (B1)--V 3.294012 4.943357 222 (A2)--V 3.298707 4.916272 223 (A1)--V 3.306879 6.731229 224 (A2)--V 3.317236 4.943641 225 (B2)--V 3.360011 6.012710 226 (B1)--V 3.389242 5.092967 227 (A1)--V 3.389621 6.258140 228 (A1)--V 3.435517 8.641106 229 (B2)--V 3.444093 5.848907 230 (A1)--V 3.469947 7.895159 231 (A1)--V 3.535737 6.613877 232 (A2)--V 3.569243 5.301857 233 (B2)--V 3.571930 6.830123 234 (B1)--V 3.581252 5.306656 235 (A2)--V 3.597106 5.338631 236 (B1)--V 3.602877 5.352416 237 (A1)--V 3.618707 6.579490 238 (B1)--V 3.653178 5.318214 239 (A2)--V 3.742412 5.508011 240 (A1)--V 3.747690 6.338708 241 (B2)--V 3.747888 6.222261 242 (B2)--V 3.815819 6.087505 243 (A1)--V 3.828027 6.113369 244 (A1)--V 3.868401 6.135879 245 (B2)--V 3.876124 6.340555 246 (A1)--V 3.919321 6.314091 247 (B2)--V 3.933091 6.185103 248 (A1)--V 3.949864 5.973016 249 (B2)--V 3.981488 5.696787 250 (A1)--V 4.030940 5.857959 251 (A1)--V 4.440646 6.674868 252 (B2)--V 4.518432 6.773584 253 (A1)--V 4.617280 6.998643 254 (A1)--V 4.781128 7.564702 255 (B2)--V 4.820373 7.633124 256 (B2)--V 5.249389 8.237788 257 (B1)--V 5.764233 19.778012 258 (B2)--V 5.880485 19.836156 259 (A1)--V 6.131754 20.035001 260 (A2)--V 6.212861 20.533306 261 (A1)--V 6.218563 20.532584 262 (B1)--V 6.301182 20.566690 263 (B2)--V 6.326576 20.568409 264 (A1)--V 6.329479 21.399429 265 (A1)--V 6.879065 29.855661 266 (B1)--V 7.592283 31.012984 267 (B2)--V 7.597695 31.016014 268 (A1)--V 7.714876 31.119117 269 (A1)--V 23.628231 60.261180 270 (B2)--V 23.981499 60.342571 271 (A1)--V 23.986975 60.340304 272 (B2)--V 24.025275 60.402032 273 (A1)--V 24.082446 60.418089 274 (A1)--V 24.109701 60.365266 275 (A1)--V 48.095383 178.517854 276 (A1)--V 103.276441 269.483078 277 (B1)--V 289.807002 757.825326 278 (B2)--V 289.812242 757.829603 279 (A1)--V 289.930928 757.927527 280 (A1)--V 1020.925262 2598.687057 Total kinetic energy from orbitals= 3.001693431494D+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: C6H5MgBr Storage needed: 236644 in NPA, 314662 in NBO ( 33553483 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99913 -10.02870 2 C 1 S Val( 2S) 0.95215 -0.16616 3 C 1 S Ryd( 3S) 0.00132 1.01521 4 C 1 S Ryd( 4S) 0.00007 1.81383 5 C 1 S Ryd( 5S) 0.00001 20.80459 6 C 1 px Val( 2p) 0.99561 -0.10965 7 C 1 px Ryd( 4p) 0.00130 0.50948 8 C 1 px Ryd( 3p) 0.00034 0.32184 9 C 1 px Ryd( 5p) 0.00001 2.74640 10 C 1 py Val( 2p) 1.14374 -0.05609 11 C 1 py Ryd( 4p) 0.00720 0.93793 12 C 1 py Ryd( 3p) 0.00032 0.41412 13 C 1 py Ryd( 5p) 0.00011 3.38548 14 C 1 pz Val( 2p) 1.09714 -0.05429 15 C 1 pz Ryd( 4p) 0.00526 0.83397 16 C 1 pz Ryd( 3p) 0.00033 0.53089 17 C 1 pz Ryd( 5p) 0.00017 3.36876 18 C 1 dxy Ryd( 3d) 0.00028 1.47550 19 C 1 dxy Ryd( 4d) 0.00006 2.85191 20 C 1 dxz Ryd( 3d) 0.00022 1.52598 21 C 1 dxz Ryd( 4d) 0.00011 2.90798 22 C 1 dyz Ryd( 3d) 0.00075 2.13636 23 C 1 dyz Ryd( 4d) 0.00076 3.45675 24 C 1 dx2y2 Ryd( 3d) 0.00106 1.83437 25 C 1 dx2y2 Ryd( 4d) 0.00023 3.23050 26 C 1 dz2 Ryd( 3d) 0.00096 2.14356 27 C 1 dz2 Ryd( 4d) 0.00040 3.36428 28 C 2 S Cor( 1S) 1.99914 -10.03053 29 C 2 S Val( 2S) 0.95206 -0.16688 30 C 2 S Ryd( 3S) 0.00108 1.11296 31 C 2 S Ryd( 4S) 0.00009 1.93017 32 C 2 S Ryd( 5S) 0.00001 20.64399 33 C 2 px Val( 2p) 0.99226 -0.11061 34 C 2 px Ryd( 4p) 0.00142 0.52057 35 C 2 px Ryd( 3p) 0.00039 0.30369 36 C 2 px Ryd( 5p) 0.00002 2.74637 37 C 2 py Val( 2p) 1.06599 -0.05290 38 C 2 py Ryd( 4p) 0.00444 0.82200 39 C 2 py Ryd( 3p) 0.00045 0.48724 40 C 2 py Ryd( 5p) 0.00023 3.40154 41 C 2 pz Val( 2p) 1.17167 -0.05750 42 C 2 pz Ryd( 4p) 0.00689 1.09038 43 C 2 pz Ryd( 3p) 0.00032 0.31508 44 C 2 pz Ryd( 5p) 0.00004 3.41332 45 C 2 dxy Ryd( 3d) 0.00019 1.56099 46 C 2 dxy Ryd( 4d) 0.00012 2.91997 47 C 2 dxz Ryd( 3d) 0.00029 1.46109 48 C 2 dxz Ryd( 4d) 0.00004 2.81281 49 C 2 dyz Ryd( 3d) 0.00079 2.13917 50 C 2 dyz Ryd( 4d) 0.00035 3.41071 51 C 2 dx2y2 Ryd( 3d) 0.00119 2.11490 52 C 2 dx2y2 Ryd( 4d) 0.00019 3.25014 53 C 2 dz2 Ryd( 3d) 0.00079 1.90655 54 C 2 dz2 Ryd( 4d) 0.00083 3.36801 55 C 3 S Cor( 1S) 1.99913 -10.02870 56 C 3 S Val( 2S) 0.95215 -0.16616 57 C 3 S Ryd( 3S) 0.00132 1.01521 58 C 3 S Ryd( 4S) 0.00007 1.81383 59 C 3 S Ryd( 5S) 0.00001 20.80459 60 C 3 px Val( 2p) 0.99561 -0.10965 61 C 3 px Ryd( 4p) 0.00130 0.50948 62 C 3 px Ryd( 3p) 0.00034 0.32184 63 C 3 px Ryd( 5p) 0.00001 2.74640 64 C 3 py Val( 2p) 1.14374 -0.05609 65 C 3 py Ryd( 4p) 0.00720 0.93793 66 C 3 py Ryd( 3p) 0.00032 0.41412 67 C 3 py Ryd( 5p) 0.00011 3.38548 68 C 3 pz Val( 2p) 1.09714 -0.05429 69 C 3 pz Ryd( 4p) 0.00526 0.83397 70 C 3 pz Ryd( 3p) 0.00033 0.53089 71 C 3 pz Ryd( 5p) 0.00017 3.36876 72 C 3 dxy Ryd( 3d) 0.00028 1.47550 73 C 3 dxy Ryd( 4d) 0.00006 2.85191 74 C 3 dxz Ryd( 3d) 0.00022 1.52598 75 C 3 dxz Ryd( 4d) 0.00011 2.90798 76 C 3 dyz Ryd( 3d) 0.00075 2.13636 77 C 3 dyz Ryd( 4d) 0.00076 3.45675 78 C 3 dx2y2 Ryd( 3d) 0.00106 1.83437 79 C 3 dx2y2 Ryd( 4d) 0.00023 3.23050 80 C 3 dz2 Ryd( 3d) 0.00096 2.14356 81 C 3 dz2 Ryd( 4d) 0.00040 3.36428 82 C 4 S Cor( 1S) 1.99916 -10.03049 83 C 4 S Val( 2S) 0.95013 -0.16740 84 C 4 S Ryd( 3S) 0.00144 1.02395 85 C 4 S Ryd( 4S) 0.00007 2.01480 86 C 4 S Ryd( 5S) 0.00001 21.10493 87 C 4 px Val( 2p) 0.99804 -0.11113 88 C 4 px Ryd( 4p) 0.00109 0.49297 89 C 4 px Ryd( 3p) 0.00037 0.37623 90 C 4 px Ryd( 5p) 0.00003 2.71169 91 C 4 py Val( 2p) 1.15756 -0.06448 92 C 4 py Ryd( 4p) 0.00723 0.85779 93 C 4 py Ryd( 3p) 0.00034 0.40944 94 C 4 py Ryd( 5p) 0.00007 3.48330 95 C 4 pz Val( 2p) 1.09274 -0.05979 96 C 4 pz Ryd( 4p) 0.00522 0.70799 97 C 4 pz Ryd( 3p) 0.00040 0.47175 98 C 4 pz Ryd( 5p) 0.00029 3.46709 99 C 4 dxy Ryd( 3d) 0.00020 1.51923 100 C 4 dxy Ryd( 4d) 0.00011 2.79196 101 C 4 dxz Ryd( 3d) 0.00022 1.58196 102 C 4 dxz Ryd( 4d) 0.00010 2.84987 103 C 4 dyz Ryd( 3d) 0.00078 2.05589 104 C 4 dyz Ryd( 4d) 0.00075 3.36711 105 C 4 dx2y2 Ryd( 3d) 0.00119 1.79669 106 C 4 dx2y2 Ryd( 4d) 0.00014 3.12449 107 C 4 dz2 Ryd( 3d) 0.00117 2.19326 108 C 4 dz2 Ryd( 4d) 0.00058 3.38997 109 C 5 S Cor( 1S) 1.99900 -10.01658 110 C 5 S Val( 2S) 1.10632 -0.24243 111 C 5 S Ryd( 3S) 0.01077 0.64720 112 C 5 S Ryd( 4S) 0.00020 1.22247 113 C 5 S Ryd( 5S) 0.00000 23.19034 114 C 5 px Val( 2p) 0.98762 -0.10773 115 C 5 px Ryd( 4p) 0.00160 0.51162 116 C 5 px Ryd( 3p) 0.00016 0.46300 117 C 5 px Ryd( 5p) 0.00002 2.72385 118 C 5 py Val( 2p) 1.02788 -0.04308 119 C 5 py Ryd( 3p) 0.00650 0.56456 120 C 5 py Ryd( 4p) 0.00015 0.65476 121 C 5 py Ryd( 5p) 0.00022 3.61277 122 C 5 pz Val( 2p) 1.45526 -0.15125 123 C 5 pz Ryd( 4p) 0.01737 0.81512 124 C 5 pz Ryd( 3p) 0.00021 0.69262 125 C 5 pz Ryd( 5p) 0.00014 3.34873 126 C 5 dxy Ryd( 3d) 0.00009 1.10952 127 C 5 dxy Ryd( 4d) 0.00022 3.38072 128 C 5 dxz Ryd( 3d) 0.00021 0.97465 129 C 5 dxz Ryd( 4d) 0.00018 3.38163 130 C 5 dyz Ryd( 3d) 0.00139 1.44641 131 C 5 dyz Ryd( 4d) 0.00059 3.73193 132 C 5 dx2y2 Ryd( 3d) 0.00148 1.53312 133 C 5 dx2y2 Ryd( 4d) 0.00021 3.54905 134 C 5 dz2 Ryd( 3d) 0.00141 1.26710 135 C 5 dz2 Ryd( 4d) 0.00046 3.60741 136 C 6 S Cor( 1S) 1.99916 -10.03049 137 C 6 S Val( 2S) 0.95013 -0.16740 138 C 6 S Ryd( 3S) 0.00144 1.02395 139 C 6 S Ryd( 4S) 0.00007 2.01480 140 C 6 S Ryd( 5S) 0.00001 21.10493 141 C 6 px Val( 2p) 0.99804 -0.11113 142 C 6 px Ryd( 4p) 0.00109 0.49297 143 C 6 px Ryd( 3p) 0.00037 0.37623 144 C 6 px Ryd( 5p) 0.00003 2.71169 145 C 6 py Val( 2p) 1.15756 -0.06448 146 C 6 py Ryd( 4p) 0.00723 0.85779 147 C 6 py Ryd( 3p) 0.00034 0.40944 148 C 6 py Ryd( 5p) 0.00007 3.48330 149 C 6 pz Val( 2p) 1.09274 -0.05979 150 C 6 pz Ryd( 4p) 0.00522 0.70799 151 C 6 pz Ryd( 3p) 0.00040 0.47175 152 C 6 pz Ryd( 5p) 0.00029 3.46709 153 C 6 dxy Ryd( 3d) 0.00020 1.51923 154 C 6 dxy Ryd( 4d) 0.00011 2.79196 155 C 6 dxz Ryd( 3d) 0.00022 1.58196 156 C 6 dxz Ryd( 4d) 0.00010 2.84987 157 C 6 dyz Ryd( 3d) 0.00078 2.05589 158 C 6 dyz Ryd( 4d) 0.00075 3.36711 159 C 6 dx2y2 Ryd( 3d) 0.00119 1.79669 160 C 6 dx2y2 Ryd( 4d) 0.00014 3.12449 161 C 6 dz2 Ryd( 3d) 0.00117 2.19326 162 C 6 dz2 Ryd( 4d) 0.00058 3.38997 163 H 7 S Val( 1S) 0.81160 0.04207 164 H 7 S Ryd( 2S) 0.00046 0.98486 165 H 7 S Ryd( 3S) 0.00017 2.07905 166 H 7 px Ryd( 2p) 0.00022 1.89074 167 H 7 py Ryd( 2p) 0.00033 2.81699 168 H 7 pz Ryd( 2p) 0.00011 2.58389 169 Mg 8 S Cor( 1S) 2.00000 -46.35685 170 Mg 8 S Cor( 2S) 1.99915 -3.57165 171 Mg 8 S Val( 3S) 0.40032 -0.06801 172 Mg 8 S Ryd( 4S) 0.00096 0.73015 173 Mg 8 S Ryd( 5S) 0.00015 2.78444 174 Mg 8 S Ryd( 6S) 0.00002 3.00178 175 Mg 8 S Ryd( 7S) 0.00000 99.63235 176 Mg 8 px Cor( 2p) 1.99970 -1.87779 177 Mg 8 px Val( 3p) 0.05756 0.00545 178 Mg 8 px Ryd( 5p) 0.00002 0.57026 179 Mg 8 px Ryd( 4p) 0.00033 0.27533 180 Mg 8 px Ryd( 6p) 0.00001 0.98460 181 Mg 8 px Ryd( 7p) 0.00001 4.82787 182 Mg 8 py Cor( 2p) 1.99968 -1.87832 183 Mg 8 py Val( 3p) 0.04567 0.01253 184 Mg 8 py Ryd( 5p) 0.00039 0.71120 185 Mg 8 py Ryd( 4p) 0.00034 0.29907 186 Mg 8 py Ryd( 6p) 0.00001 0.99828 187 Mg 8 py Ryd( 7p) 0.00000 4.85143 188 Mg 8 pz Cor( 2p) 1.99912 -1.86465 189 Mg 8 pz Val( 3p) 0.12579 0.17110 190 Mg 8 pz Ryd( 6p) 0.00227 1.34396 191 Mg 8 pz Ryd( 4p) 0.00018 0.47775 192 Mg 8 pz Ryd( 5p) 0.00016 1.05085 193 Mg 8 pz Ryd( 7p) 0.00002 5.01311 194 Mg 8 dxy Ryd( 4d) 0.00012 0.50406 195 Mg 8 dxy Ryd( 3d) 0.00017 0.43610 196 Mg 8 dxz Ryd( 4d) 0.00328 0.79279 197 Mg 8 dxz Ryd( 3d) 0.00018 0.69447 198 Mg 8 dyz Ryd( 4d) 0.00193 1.00032 199 Mg 8 dyz Ryd( 3d) 0.00010 0.93841 200 Mg 8 dx2y2 Ryd( 4d) 0.00010 0.54719 201 Mg 8 dx2y2 Ryd( 3d) 0.00015 0.49874 202 Mg 8 dz2 Ryd( 4d) 0.00393 2.06677 203 Mg 8 dz2 Ryd( 3d) 0.00017 1.00956 204 Br 9 S Cor( 1S) 2.00000 -480.90671 205 Br 9 S Cor( 2S) 2.00000 -60.79281 206 Br 9 S Cor( 3S) 1.99977 -11.62578 207 Br 9 S Val( 4S) 1.93857 -1.24165 208 Br 9 S Ryd( 6S) 0.00101 1.28988 209 Br 9 S Ryd( 5S) 0.00038 0.62284 210 Br 9 S Ryd( 7S) 0.00000 18.70632 211 Br 9 S Ryd( 8S) 0.00000 67.45194 212 Br 9 S Ryd( 9S) 0.00000 988.47525 213 Br 9 px Cor( 2p) 2.00000 -56.06811 214 Br 9 px Cor( 3p) 1.99999 -6.65922 215 Br 9 px Val( 4p) 1.95263 -0.28641 216 Br 9 px Ryd( 6p) 0.00013 0.67412 217 Br 9 px Ryd( 5p) 0.00001 0.61625 218 Br 9 px Ryd( 7p) 0.00000 2.63310 219 Br 9 px Ryd( 8p) 0.00000 11.98731 220 Br 9 px Ryd( 9p) 0.00000 284.03727 221 Br 9 py Cor( 2p) 2.00000 -56.06813 222 Br 9 py Cor( 3p) 1.99999 -6.65927 223 Br 9 py Val( 4p) 1.95113 -0.28653 224 Br 9 py Ryd( 6p) 0.00005 0.68348 225 Br 9 py Ryd( 5p) 0.00000 0.61930 226 Br 9 py Ryd( 7p) 0.00000 2.64302 227 Br 9 py Ryd( 8p) 0.00000 11.98638 228 Br 9 py Ryd( 9p) 0.00000 284.03711 229 Br 9 pz Cor( 2p) 2.00000 -56.06913 230 Br 9 pz Cor( 3p) 1.99992 -6.66263 231 Br 9 pz Val( 4p) 1.80722 -0.30625 232 Br 9 pz Ryd( 6p) 0.00024 0.85747 233 Br 9 pz Ryd( 5p) 0.00030 0.81756 234 Br 9 pz Ryd( 7p) 0.00002 2.76175 235 Br 9 pz Ryd( 8p) 0.00000 11.98634 236 Br 9 pz Ryd( 9p) 0.00000 284.03517 237 Br 9 dxy Cor( 3d) 1.99999 -2.58947 238 Br 9 dxy Ryd( 4d) 0.00000 0.35204 239 Br 9 dxy Ryd( 5d) 0.00000 2.05053 240 Br 9 dxy Ryd( 6d) 0.00000 5.98229 241 Br 9 dxz Cor( 3d) 1.99997 -2.59266 242 Br 9 dxz Ryd( 4d) 0.00386 0.46883 243 Br 9 dxz Ryd( 5d) 0.00001 2.13928 244 Br 9 dxz Ryd( 6d) 0.00000 5.98671 245 Br 9 dyz Cor( 3d) 1.99996 -2.59270 246 Br 9 dyz Ryd( 4d) 0.00377 0.49639 247 Br 9 dyz Ryd( 5d) 0.00000 2.15194 248 Br 9 dyz Ryd( 6d) 0.00000 5.98740 249 Br 9 dx2y2 Cor( 3d) 1.99999 -2.58947 250 Br 9 dx2y2 Ryd( 4d) 0.00000 0.35658 251 Br 9 dx2y2 Ryd( 5d) 0.00000 2.05409 252 Br 9 dx2y2 Ryd( 6d) 0.00000 5.98269 253 Br 9 dz2 Cor( 3d) 1.99994 -2.59387 254 Br 9 dz2 Ryd( 4d) 0.00829 0.75178 255 Br 9 dz2 Ryd( 5d) 0.00004 2.17978 256 Br 9 dz2 Ryd( 6d) 0.00000 5.98526 257 H 10 S Val( 1S) 0.81160 0.04207 258 H 10 S Ryd( 2S) 0.00046 0.98486 259 H 10 S Ryd( 3S) 0.00017 2.07905 260 H 10 px Ryd( 2p) 0.00022 1.89074 261 H 10 py Ryd( 2p) 0.00033 2.81699 262 H 10 pz Ryd( 2p) 0.00011 2.58389 263 H 11 S Val( 1S) 0.79437 0.04619 264 H 11 S Ryd( 2S) 0.00057 1.06339 265 H 11 S Ryd( 3S) 0.00016 1.99926 266 H 11 px Ryd( 2p) 0.00020 1.91436 267 H 11 py Ryd( 2p) 0.00033 2.79377 268 H 11 pz Ryd( 2p) 0.00015 2.62689 269 H 12 S Val( 1S) 0.79430 0.04573 270 H 12 S Ryd( 2S) 0.00046 1.08124 271 H 12 S Ryd( 3S) 0.00016 1.95141 272 H 12 px Ryd( 2p) 0.00020 1.91395 273 H 12 py Ryd( 2p) 0.00005 2.54712 274 H 12 pz Ryd( 2p) 0.00042 2.88055 275 H 13 S Val( 1S) 0.79437 0.04619 276 H 13 S Ryd( 2S) 0.00057 1.06339 277 H 13 S Ryd( 3S) 0.00016 1.99926 278 H 13 px Ryd( 2p) 0.00020 1.91436 279 H 13 py Ryd( 2p) 0.00033 2.79377 280 H 13 pz Ryd( 2p) 0.00015 2.62689 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 Mg 8 Population inversion found on atom Br 9 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.20903 1.99913 4.18863 0.02126 6.20903 C 2 -0.20128 1.99914 4.18198 0.02016 6.20128 C 3 -0.20903 1.99913 4.18863 0.02126 6.20903 C 4 -0.21944 1.99916 4.19847 0.02181 6.21944 C 5 -0.61965 1.99900 4.57708 0.04357 6.61965 C 6 -0.21944 1.99916 4.19847 0.02181 6.21944 H 7 0.18710 0.00000 0.81160 0.00130 0.81290 Mg 8 1.35800 9.99765 0.62934 0.01501 10.64200 Br 9 -0.66719 27.99951 7.64955 0.01812 35.66719 H 10 0.18710 0.00000 0.81160 0.00130 0.81290 H 11 0.20422 0.00000 0.79437 0.00140 0.79578 H 12 0.20440 0.00000 0.79430 0.00130 0.79560 H 13 0.20422 0.00000 0.79437 0.00140 0.79578 ======================================================================= * Total * 0.00000 49.99189 37.81841 0.18970 88.00000 Natural Population -------------------------------------------------------- Core 49.99189 ( 99.9838% of 50) Valence 37.81841 ( 99.5221% of 38) Natural Minimal Basis 87.81030 ( 99.7844% of 88) Natural Rydberg Basis 0.18970 ( 0.2156% of 88) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 2 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 3 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.25)4p( 0.01) C 5 [core]2S( 1.11)2p( 3.47)3S( 0.01)3p( 0.01)4p( 0.02) C 6 [core]2S( 0.95)2p( 3.25)4p( 0.01) H 7 1S( 0.81) Mg 8 [core]3S( 0.40)3p( 0.23)4d( 0.01) Br 9 [core]4S( 1.94)4p( 5.71)4d( 0.02) H 10 1S( 0.81) H 11 1S( 0.79) H 12 1S( 0.79) H 13 1S( 0.79) 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 84.55292 3.44708 25 13 0 6 3 3 0.44 2(2) 1.90 84.55292 3.44708 25 13 0 6 3 3 0.44 3(1) 1.80 84.55292 3.44708 25 13 0 6 3 3 0.44 4(2) 1.80 84.55292 3.44708 25 13 0 6 3 3 0.44 5(1) 1.70 83.67424 4.32576 25 12 0 6 4 6 0.58 6(2) 1.70 84.36573 3.63427 25 12 0 7 3 4 0.58 7(3) 1.70 83.67424 4.32576 25 12 0 6 4 6 0.58 8(4) 1.70 84.36573 3.63427 25 12 0 7 3 4 0.58 9(1) 1.60 86.07440 1.92560 25 14 0 5 0 5 0.58 10(2) 1.60 86.07440 1.92560 25 14 0 5 0 5 0.58 11(1) 1.50 86.07440 1.92560 25 14 0 5 0 5 0.58 12(2) 1.50 86.07440 1.92560 25 14 0 5 0 5 0.58 13(1) 1.60 86.07440 1.92560 25 14 0 5 0 5 0.58 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 49.99190 ( 99.984% of 50) Valence Lewis 36.08251 ( 94.954% of 38) ================== ============================ Total Lewis 86.07440 ( 97.812% of 88) ----------------------------------------------------- Valence non-Lewis 1.83040 ( 2.080% of 88) Rydberg non-Lewis 0.09520 ( 0.108% of 88) ================== ============================ Total non-Lewis 1.92560 ( 2.188% of 88) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97921) BD ( 1) C 1 - C 2 ( 49.96%) 0.7068* C 1 s( 35.66%)p 1.80( 64.23%)d 0.00( 0.11%) 0.0000 0.5970 -0.0111 -0.0020 0.0002 0.0000 0.0000 0.0000 0.0000 -0.6753 -0.0038 0.0131 -0.0028 -0.4290 0.0456 0.0009 0.0011 0.0000 0.0000 0.0000 0.0000 0.0140 0.0096 -0.0280 0.0026 0.0016 -0.0057 ( 50.04%) 0.7074* C 2 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5980 -0.0108 -0.0006 0.0002 0.0000 0.0000 0.0000 0.0000 0.7058 -0.0367 0.0084 0.0004 0.3753 0.0244 0.0113 0.0017 0.0000 0.0000 0.0000 0.0000 0.0180 0.0076 -0.0234 0.0010 0.0086 -0.0082 2. (1.65865) BD ( 2) C 1 - C 2 ( 50.12%) 0.7080* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0188 0.0163 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0154 -0.0053 0.0013 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 49.88%) 0.7063* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0189 -0.0170 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0059 0.0047 0.0144 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.97871) BD ( 1) C 1 - C 6 ( 50.17%) 0.7083* C 1 s( 36.09%)p 1.77( 63.80%)d 0.00( 0.10%) 0.0000 0.6007 -0.0112 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 0.0244 -0.0404 0.0052 -0.0012 0.7971 -0.0191 -0.0108 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0052 0.0010 -0.0118 0.0086 0.0268 0.0068 ( 49.83%) 0.7059* C 6 s( 36.06%)p 1.77( 63.84%)d 0.00( 0.10%) 0.0000 0.6004 -0.0078 -0.0008 0.0012 0.0000 0.0000 0.0000 0.0000 0.0182 -0.0374 0.0061 -0.0009 -0.7976 0.0193 0.0110 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0032 -0.0015 -0.0076 0.0063 0.0300 0.0047 4. (1.97811) BD ( 1) C 1 - H 13 ( 60.27%) 0.7763* C 1 s( 28.13%)p 2.55( 71.83%)d 0.00( 0.05%) -0.0005 0.5301 0.0177 0.0011 -0.0005 0.0000 0.0000 0.0000 0.0000 0.7352 0.0140 0.0005 -0.0016 -0.4212 -0.0106 -0.0014 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0138 -0.0092 -0.0111 -0.0055 -0.0058 -0.0012 ( 39.73%) 0.6303* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0008 0.0009 0.0000 -0.0178 0.0105 5. (1.97921) BD ( 1) C 2 - C 3 ( 50.04%) 0.7074* C 2 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5980 -0.0108 -0.0006 0.0002 0.0000 0.0000 0.0000 0.0000 -0.7058 0.0367 -0.0084 -0.0004 0.3753 0.0244 0.0113 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0180 -0.0076 -0.0234 0.0010 0.0086 -0.0082 ( 49.96%) 0.7068* C 3 s( 35.66%)p 1.80( 64.23%)d 0.00( 0.11%) 0.0000 0.5970 -0.0111 -0.0020 0.0002 0.0000 0.0000 0.0000 0.0000 0.6753 0.0038 -0.0131 0.0028 -0.4290 0.0456 0.0009 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0140 -0.0096 -0.0280 0.0026 0.0016 -0.0057 6. (1.97939) BD ( 1) C 2 - H 12 ( 60.29%) 0.7765* C 2 s( 28.33%)p 2.53( 71.63%)d 0.00( 0.05%) 0.0004 -0.5319 -0.0181 -0.0009 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8462 0.0157 -0.0022 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0035 -0.0008 -0.0187 -0.0102 ( 39.71%) 0.6301* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 -0.0009 0.0000 0.0000 -0.0208 7. (1.97871) BD ( 1) C 3 - C 4 ( 50.17%) 0.7083* C 3 s( 36.09%)p 1.77( 63.80%)d 0.00( 0.10%) 0.0000 0.6007 -0.0112 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0244 0.0404 -0.0052 0.0012 0.7971 -0.0191 -0.0108 0.0010 0.0000 0.0000 0.0000 0.0000 0.0052 -0.0010 -0.0118 0.0086 0.0268 0.0068 ( 49.83%) 0.7059* C 4 s( 36.06%)p 1.77( 63.84%)d 0.00( 0.10%) 0.0000 0.6004 -0.0078 -0.0008 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0182 0.0374 -0.0061 0.0009 -0.7976 0.0193 0.0110 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0032 0.0015 -0.0076 0.0063 0.0300 0.0047 8. (1.66645) BD ( 2) C 3 - C 4 ( 49.92%) 0.7065* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0155 0.0152 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 0.0013 0.0112 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.08%) 0.7077* C 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0154 0.0190 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 0.0019 -0.0120 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.97811) BD ( 1) C 3 - H 11 ( 60.27%) 0.7763* C 3 s( 28.13%)p 2.55( 71.83%)d 0.00( 0.05%) 0.0005 -0.5301 -0.0177 -0.0011 0.0005 0.0000 0.0000 0.0000 0.0000 0.7352 0.0140 0.0005 -0.0016 0.4212 0.0106 0.0014 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0138 -0.0092 0.0111 0.0055 0.0058 0.0012 ( 39.73%) 0.6303* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0008 -0.0009 0.0000 -0.0178 -0.0105 10. (1.97784) BD ( 1) C 4 - C 5 ( 51.30%) 0.7162* C 4 s( 37.14%)p 1.69( 62.77%)d 0.00( 0.10%) 0.0000 0.6092 -0.0139 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.6552 0.0050 -0.0121 -0.0010 0.4435 -0.0387 -0.0030 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0103 0.0110 -0.0268 0.0043 0.0016 -0.0039 ( 48.70%) 0.6979* C 5 s( 36.98%)p 1.70( 62.87%)d 0.00( 0.15%) -0.0002 0.6063 -0.0468 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7048 0.0509 -0.0036 0.0001 -0.3592 0.0173 0.0022 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0210 0.0138 -0.0236 -0.0057 0.0164 -0.0050 11. (1.97841) BD ( 1) C 4 - H 10 ( 59.53%) 0.7716* C 4 s( 26.72%)p 2.74( 73.22%)d 0.00( 0.06%) 0.0005 -0.5165 -0.0205 0.0003 0.0011 0.0000 0.0000 0.0000 0.0000 0.7534 0.0186 0.0006 -0.0008 -0.4052 -0.0107 0.0010 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0184 0.0055 0.0115 0.0059 0.0034 0.0053 ( 40.47%) 0.6361* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0010 -0.0007 0.0000 -0.0179 0.0073 12. (1.97784) BD ( 1) C 5 - C 6 ( 48.70%) 0.6979* C 5 s( 36.98%)p 1.70( 62.87%)d 0.00( 0.15%) -0.0002 0.6063 -0.0468 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.7048 -0.0509 0.0036 -0.0001 -0.3592 0.0173 0.0022 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0210 -0.0138 -0.0236 -0.0057 0.0164 -0.0050 ( 51.30%) 0.7162* C 6 s( 37.14%)p 1.69( 62.77%)d 0.00( 0.10%) 0.0000 0.6092 -0.0139 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6552 -0.0050 0.0121 0.0010 0.4435 -0.0387 -0.0030 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0103 -0.0110 -0.0268 0.0043 0.0016 -0.0039 13. (1.65288) BD ( 2) C 5 - C 6 ( 49.62%) 0.7044* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0311 -0.0105 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 0.0064 -0.0072 -0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.38%) 0.7098* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0075 0.0150 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0109 -0.0076 -0.0016 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.97841) BD ( 1) C 6 - H 7 ( 59.53%) 0.7716* C 6 s( 26.72%)p 2.74( 73.22%)d 0.00( 0.06%) -0.0005 0.5165 0.0205 -0.0003 -0.0011 0.0000 0.0000 0.0000 0.0000 0.7534 0.0186 0.0006 -0.0008 0.4052 0.0107 -0.0010 0.0002 0.0000 0.0000 0.0000 0.0000 0.0184 0.0055 -0.0115 -0.0059 -0.0034 -0.0053 ( 40.47%) 0.6361* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0010 0.0007 0.0000 -0.0179 -0.0073 15. (1.99913) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 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 16. (1.99915) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99913) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 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 18. (1.99917) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 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 19. (1.99900) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99917) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 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 21. (2.00000) CR ( 1)Mg 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99915) CR ( 2)Mg 8 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 23. (1.99970) CR ( 3)Mg 8 s( 0.00%)p 1.00(100.00%) 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 24. (1.99968) CR ( 4)Mg 8 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 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 25. (1.99912) CR ( 5)Mg 8 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 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 26. (2.00000) CR ( 1)Br 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (2.00000) CR ( 2)Br 9 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 28. (1.99976) CR ( 3)Br 9 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 4)Br 9 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 30. (1.99999) CR ( 5)Br 9 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (2.00000) CR ( 6)Br 9 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 32. (1.99999) CR ( 7)Br 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (2.00000) CR ( 8)Br 9 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 34. (1.99991) CR ( 9)Br 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -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 35. (1.99999) CR (10)Br 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99997) CR (11)Br 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99996) CR (12)Br 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99999) CR (13)Br 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99994) CR (14)Br 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 40. (1.67389) LP ( 1) C 5 s( 26.18%)p 2.82( 73.77%)d 0.00( 0.05%) 0.0003 0.5083 0.0588 -0.0014 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8554 0.0770 0.0056 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0050 0.0067 0.0193 -0.0079 41. (0.40258) LP*( 1)Mg 8 s( 99.43%)p 0.00( 0.10%)d 0.00( 0.47%) 0.0000 0.0000 0.9972 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0054 0.0272 -0.0048 0.0150 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0041 0.0066 0.0660 -0.0155 42. (0.12839) LP*( 2)Mg 8 s( 0.55%)p99.99( 98.06%)d 2.49( 1.38%) 0.0000 0.0000 0.0130 0.0728 -0.0087 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9897 -0.0080 -0.0312 0.0018 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.0082 -0.1170 -0.0047 43. (0.05809) LP*( 3)Mg 8 s( 0.00%)p 1.00( 99.14%)d 0.01( 0.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9952 0.0054 -0.0282 -0.0003 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0849 -0.0372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (0.04766) LP*( 4)Mg 8 s( 0.00%)p 1.00( 96.15%)d 0.04( 3.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9788 -0.0259 -0.0517 0.0042 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1927 -0.0372 0.0000 0.0000 0.0000 0.0000 45. (1.98885) LP ( 1)Br 9 s( 77.70%)p 0.29( 22.28%)d 0.00( 0.02%) 0.0000 0.0000 -0.0003 0.8814 -0.0098 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.4720 -0.0024 0.0040 0.0014 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 -0.0153 0.0015 -0.0003 46. (1.95652) LP ( 2)Br 9 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9990 0.0051 0.0001 0.0004 -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 -0.0443 0.0012 0.0000 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. (1.95493) LP ( 3)Br 9 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9990 0.0045 0.0007 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 -0.0439 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.76639) LP ( 4)Br 9 s( 22.32%)p 3.46( 77.24%)d 0.02( 0.44%) 0.0000 0.0000 0.0006 0.4720 0.0206 -0.0027 -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 0.0004 -0.8788 0.0106 0.0035 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0004 0.0662 0.0023 -0.0001 49. (0.00741) RY*( 1) C 1 s( 1.22%)p74.67( 90.96%)d 6.42( 7.82%) 0.0000 -0.0206 0.0996 -0.0428 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0276 -0.8401 0.0447 -0.0308 -0.0169 0.4445 -0.0404 0.0245 0.0000 0.0000 0.0000 0.0000 -0.0406 0.2269 0.0118 0.0621 -0.0608 0.1317 50. (0.00216) RY*( 2) C 1 s( 0.22%)p99.99( 99.42%)d 1.69( 0.37%) 0.0000 0.0006 0.0419 -0.0194 0.0060 0.0000 0.0000 0.0000 0.0000 0.0260 0.4485 -0.0626 -0.1362 0.0411 0.8445 -0.1116 -0.2063 0.0000 0.0000 0.0000 0.0000 -0.0071 0.0103 0.0301 -0.0264 0.0329 -0.0289 51. (0.00110) RY*( 3) C 1 s( 0.00%)p 1.00( 83.38%)d 0.20( 16.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0163 0.8796 0.2287 0.0868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2818 -0.1385 -0.2473 0.0801 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. (0.00107) RY*( 4) C 1 s( 58.05%)p 0.05( 3.05%)d 0.67( 38.90%) 0.0000 0.0089 0.7615 -0.0068 0.0222 0.0000 0.0000 0.0000 0.0000 -0.0137 -0.0780 -0.0264 0.1167 0.0064 -0.0067 0.0524 -0.0839 0.0000 0.0000 0.0000 0.0000 0.4064 -0.3547 0.1898 -0.1845 0.1166 -0.1201 53. (0.00062) RY*( 5) C 1 s( 1.75%)p21.24( 37.23%)d34.81( 61.02%) 0.0000 0.0012 0.0086 0.1316 -0.0121 0.0000 0.0000 0.0000 0.0000 -0.0043 0.0410 -0.3314 0.1878 0.0002 0.0304 -0.4262 0.2073 0.0000 0.0000 0.0000 0.0000 0.1752 -0.3225 -0.1429 0.2865 -0.2948 0.5348 54. (0.00037) RY*( 6) C 1 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0096 -0.0046 -0.0156 0.0379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5058 0.2399 0.6063 0.5633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (0.00015) RY*( 7) C 1 s( 6.90%)p 5.85( 40.37%)d 7.64( 52.73%) 0.0000 -0.0228 0.0172 0.2543 0.0596 0.0000 0.0000 0.0000 0.0000 0.0144 0.0180 0.4001 -0.0461 -0.0149 -0.0566 -0.4872 -0.0131 0.0000 0.0000 0.0000 0.0000 0.3056 0.2181 -0.2758 0.1560 0.5346 -0.0097 56. (0.00011) RY*( 8) C 1 s( 26.13%)p 0.87( 22.79%)d 1.95( 51.08%) 0.0000 0.0077 0.5040 0.0821 -0.0229 0.0000 0.0000 0.0000 0.0000 -0.0248 0.1481 0.1072 0.0523 0.0070 -0.1832 -0.2839 -0.2773 0.0000 0.0000 0.0000 0.0000 -0.4615 0.4230 0.0166 -0.0226 -0.3080 0.1524 57. (0.00007) RY*( 9) C 1 s( 29.73%)p 0.77( 23.04%)d 1.59( 47.23%) 58. (0.00007) RY*(10) C 1 s( 5.28%)p15.30( 80.74%)d 2.65( 13.99%) 59. (0.00003) RY*(11) C 1 s( 13.26%)p 2.81( 37.21%)d 3.74( 49.53%) 60. (0.00002) RY*(12) C 1 s( 14.18%)p 1.09( 15.43%)d 4.96( 70.39%) 61. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 10.07%)d 8.93( 89.93%) 62. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 5.99%)d15.69( 94.01%) 63. (0.00000) RY*(15) C 1 s( 94.84%)p 0.01( 1.07%)d 0.04( 4.09%) 64. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 0.70%)d99.99( 99.30%) 65. (0.00001) RY*(17) C 1 s( 1.35%)p31.79( 42.94%)d41.25( 55.71%) 66. (0.00000) RY*(18) C 1 s( 2.25%)p38.55( 86.68%)d 4.93( 11.08%) 67. (0.00001) RY*(19) C 1 s( 44.63%)p 0.17( 7.67%)d 1.07( 47.69%) 68. (0.00000) RY*(20) C 1 s( 0.34%)p34.12( 11.55%)d99.99( 88.11%) 69. (0.00000) RY*(21) C 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 70. (0.00000) RY*(22) C 1 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 71. (0.00665) RY*( 1) C 2 s( 0.63%)p99.99( 89.11%)d16.32( 10.26%) 0.0000 -0.0215 0.0646 -0.0406 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0310 0.9371 0.1002 0.0442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0612 -0.1564 0.0596 -0.2662 72. (0.00214) RY*( 2) C 2 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0479 0.9571 0.1190 -0.2555 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0369 -0.0284 0.0000 0.0000 0.0000 0.0000 73. (0.00114) RY*( 3) C 2 s( 0.00%)p 1.00( 86.63%)d 0.15( 13.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0165 0.8918 -0.2429 0.1080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0363 -0.0284 -0.3374 0.1333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. (0.00079) RY*( 4) C 2 s( 50.05%)p 0.05( 2.55%)d 0.95( 47.40%) 0.0000 0.0123 0.7041 -0.0631 0.0248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0130 0.1263 -0.0649 -0.0717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0491 0.0517 -0.5374 0.4244 75. (0.00059) RY*( 5) C 2 s( 0.00%)p 1.00( 52.21%)d 0.92( 47.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0062 0.0332 0.6491 0.3156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2719 0.6356 0.0000 0.0000 0.0000 0.0000 76. (0.00037) RY*( 6) C 2 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0083 0.0410 -0.0111 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7862 0.6162 -0.0157 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. (0.00015) RY*( 7) C 2 s( 50.39%)p 0.17( 8.42%)d 0.82( 41.19%) 0.0000 0.0102 0.4835 0.5197 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0229 -0.1856 -0.0065 -0.2218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3639 -0.3467 0.2433 -0.3163 78. (0.00011) RY*( 8) C 2 s( 17.07%)p 0.99( 16.87%)d 3.87( 66.06%) 0.0000 -0.0225 0.0361 0.4028 -0.0816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0214 -0.0140 0.3739 -0.1681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7564 0.0876 -0.1459 -0.2438 79. (0.00007) RY*( 9) C 2 s( 0.00%)p 1.00( 74.56%)d 0.34( 25.44%) 80. (0.00005) RY*(10) C 2 s( 48.87%)p 0.40( 19.45%)d 0.65( 31.69%) 81. (0.00003) RY*(11) C 2 s( 0.00%)p 1.00( 16.64%)d 5.01( 83.36%) 82. (0.00000) RY*(12) C 2 s( 6.50%)p11.20( 72.80%)d 3.18( 20.70%) 83. (0.00000) RY*(13) C 2 s( 90.27%)p 0.01( 1.15%)d 0.10( 8.58%) 84. (0.00000) RY*(14) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 85. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 11.78%)d 7.49( 88.22%) 86. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 1.59%)d61.87( 98.41%) 87. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 56.89%)d 0.76( 43.11%) 88. (0.00001) RY*(18) C 2 s( 18.41%)p 1.69( 31.08%)d 2.74( 50.51%) 89. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 90. (0.00000) RY*(20) C 2 s( 13.97%)p 0.22( 3.10%)d 5.94( 82.93%) 91. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 92. (0.00000) RY*(22) C 2 s( 3.95%)p14.05( 55.55%)d10.24( 40.50%) 93. (0.00741) RY*( 1) C 3 s( 1.22%)p74.67( 90.96%)d 6.42( 7.82%) 0.0000 -0.0206 0.0996 -0.0428 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0276 0.8401 -0.0447 0.0308 -0.0169 0.4445 -0.0404 0.0245 0.0000 0.0000 0.0000 0.0000 0.0406 -0.2269 0.0118 0.0621 -0.0608 0.1317 94. (0.00216) RY*( 2) C 3 s( 0.22%)p99.99( 99.42%)d 1.69( 0.37%) 0.0000 0.0006 0.0419 -0.0194 0.0060 0.0000 0.0000 0.0000 0.0000 -0.0260 -0.4485 0.0626 0.1362 0.0411 0.8445 -0.1116 -0.2063 0.0000 0.0000 0.0000 0.0000 0.0071 -0.0103 0.0301 -0.0264 0.0329 -0.0289 95. (0.00114) RY*( 3) C 3 s( 0.00%)p 1.00( 82.83%)d 0.21( 17.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0121 0.8767 0.2293 0.0832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2366 0.1589 -0.2993 0.0306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. (0.00107) RY*( 4) C 3 s( 58.05%)p 0.05( 3.05%)d 0.67( 38.90%) 0.0000 0.0089 0.7615 -0.0068 0.0222 0.0000 0.0000 0.0000 0.0000 0.0137 0.0780 0.0264 -0.1167 0.0064 -0.0067 0.0524 -0.0839 0.0000 0.0000 0.0000 0.0000 -0.4064 0.3547 0.1898 -0.1845 0.1166 -0.1201 97. (0.00062) RY*( 5) C 3 s( 1.75%)p21.24( 37.23%)d34.81( 61.02%) 0.0000 0.0012 0.0086 0.1316 -0.0121 0.0000 0.0000 0.0000 0.0000 0.0043 -0.0410 0.3314 -0.1878 0.0002 0.0304 -0.4262 0.2073 0.0000 0.0000 0.0000 0.0000 -0.1752 0.3225 -0.1429 0.2865 -0.2948 0.5348 98. (0.00036) RY*( 6) C 3 s( 0.00%)p 1.00( 0.73%)d99.99( 99.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0065 0.0720 0.0042 0.0453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5285 -0.2270 0.5824 0.5681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. (0.00015) RY*( 7) C 3 s( 6.90%)p 5.85( 40.37%)d 7.64( 52.73%) 0.0000 -0.0228 0.0172 0.2543 0.0596 0.0000 0.0000 0.0000 0.0000 -0.0144 -0.0180 -0.4001 0.0461 -0.0149 -0.0566 -0.4872 -0.0131 0.0000 0.0000 0.0000 0.0000 -0.3056 -0.2181 -0.2758 0.1560 0.5346 -0.0097 100. (0.00011) RY*( 8) C 3 s( 26.13%)p 0.87( 22.79%)d 1.95( 51.08%) 0.0000 0.0077 0.5040 0.0821 -0.0229 0.0000 0.0000 0.0000 0.0000 0.0248 -0.1481 -0.1072 -0.0523 0.0070 -0.1832 -0.2839 -0.2773 0.0000 0.0000 0.0000 0.0000 0.4615 -0.4230 0.0166 -0.0226 -0.3080 0.1524 101. (0.00007) RY*( 9) C 3 s( 29.73%)p 0.77( 23.04%)d 1.59( 47.23%) 102. (0.00007) RY*(10) C 3 s( 5.28%)p15.30( 80.74%)d 2.65( 13.99%) 103. (0.00003) RY*(11) C 3 s( 13.26%)p 2.81( 37.21%)d 3.74( 49.53%) 104. (0.00002) RY*(12) C 3 s( 14.18%)p 1.09( 15.43%)d 4.96( 70.39%) 105. (0.00000) RY*(13) C 3 s( 0.00%)p 1.00( 9.26%)d 9.80( 90.74%) 106. (0.00000) RY*(14) C 3 s( 0.00%)p 1.00( 6.79%)d13.74( 93.21%) 107. (0.00000) RY*(15) C 3 s( 94.84%)p 0.01( 1.07%)d 0.04( 4.09%) 108. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 0.73%)d99.99( 99.27%) 109. (0.00001) RY*(17) C 3 s( 1.35%)p31.79( 42.94%)d41.25( 55.71%) 110. (0.00000) RY*(18) C 3 s( 2.25%)p38.55( 86.68%)d 4.93( 11.08%) 111. (0.00001) RY*(19) C 3 s( 44.63%)p 0.17( 7.67%)d 1.07( 47.69%) 112. (0.00000) RY*(20) C 3 s( 0.34%)p34.12( 11.55%)d99.99( 88.11%) 113. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 114. (0.00000) RY*(22) C 3 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 115. (0.00798) RY*( 1) C 4 s( 1.85%)p48.24( 89.11%)d 4.89( 9.04%) 0.0000 -0.0141 0.1332 -0.0008 0.0232 0.0000 0.0000 0.0000 0.0000 -0.0267 0.8400 -0.0538 0.0245 0.0204 -0.4139 0.0559 -0.0810 0.0000 0.0000 0.0000 0.0000 0.0005 0.2125 0.1348 0.0057 0.0227 0.1628 116. (0.00287) RY*( 2) C 4 s( 1.96%)p47.70( 93.45%)d 2.34( 4.59%) 0.0000 0.0038 0.1377 0.0200 0.0150 0.0000 0.0000 0.0000 0.0000 0.0258 0.3708 0.0230 -0.1002 0.0370 0.8497 0.0187 -0.2493 0.0000 0.0000 0.0000 0.0000 0.0968 -0.1180 0.0743 -0.0145 -0.0412 0.1231 117. (0.00109) RY*( 3) C 4 s( 0.00%)p 1.00( 83.81%)d 0.19( 16.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0170 0.8820 0.2164 0.1139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3511 0.0447 0.0127 -0.1911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. (0.00100) RY*( 4) C 4 s( 21.32%)p 1.42( 30.30%)d 2.27( 48.39%) 0.0000 0.0172 0.4600 0.0250 0.0261 0.0000 0.0000 0.0000 0.0000 0.0108 -0.1865 0.2905 -0.0026 -0.0058 -0.2000 0.3726 -0.0698 0.0000 0.0000 0.0000 0.0000 0.3369 -0.4198 0.3045 -0.0804 0.0109 0.3080 119. (0.00072) RY*( 5) C 4 s( 24.81%)p 0.98( 24.43%)d 2.05( 50.76%) 0.0000 -0.0041 0.4966 -0.0373 -0.0109 0.0000 0.0000 0.0000 0.0000 0.0066 0.0459 -0.2064 -0.1299 -0.0004 -0.0009 -0.3855 0.1847 0.0000 0.0000 0.0000 0.0000 0.2331 -0.0695 0.0707 -0.1733 0.4180 -0.4884 120. (0.00038) RY*( 6) C 4 s( 0.00%)p 1.00( 2.74%)d35.55( 97.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0108 0.1072 -0.1190 0.0399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0559 0.4562 0.7552 0.4371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 121. (0.00018) RY*( 7) C 4 s( 32.48%)p 0.30( 9.69%)d 1.78( 57.83%) 0.0000 0.0105 0.2304 0.5194 -0.0420 0.0000 0.0000 0.0000 0.0000 0.0150 -0.2084 0.1446 -0.0510 -0.0014 0.0918 -0.1390 0.0447 0.0000 0.0000 0.0000 0.0000 -0.2677 0.5436 0.3355 -0.1221 0.1341 0.2565 122. (0.00016) RY*( 8) C 4 s( 26.80%)p 0.39( 10.48%)d 2.34( 62.72%) 0.0000 0.0075 0.4997 -0.1345 -0.0121 0.0000 0.0000 0.0000 0.0000 0.0190 -0.0320 -0.1571 -0.2200 -0.0266 -0.0372 -0.1175 0.1203 0.0000 0.0000 0.0000 0.0000 -0.3471 -0.0387 -0.1368 -0.0329 -0.6966 0.0145 123. (0.00005) RY*( 9) C 4 s( 14.69%)p 2.21( 32.42%)d 3.60( 52.89%) 124. (0.00005) RY*(10) C 4 s( 12.17%)p 4.09( 49.76%)d 3.13( 38.08%) 125. (0.00003) RY*(11) C 4 s( 0.00%)p 1.00( 22.68%)d 3.41( 77.32%) 126. (0.00002) RY*(12) C 4 s( 12.68%)p 4.19( 53.18%)d 2.69( 34.14%) 127. (0.00002) RY*(13) C 4 s( 21.48%)p 2.78( 59.78%)d 0.87( 18.74%) 128. (0.00000) RY*(14) C 4 s( 0.00%)p 1.00( 5.61%)d16.81( 94.39%) 129. (0.00001) RY*(15) C 4 s( 21.52%)p 0.58( 12.41%)d 3.07( 66.07%) 130. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 3.08%)d31.44( 96.92%) 131. (0.00001) RY*(17) C 4 s( 1.02%)p86.69( 88.54%)d10.22( 10.44%) 132. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 82.57%)d 0.21( 17.43%) 133. (0.00000) RY*(19) C 4 s( 6.88%)p 5.19( 35.68%)d 8.35( 57.44%) 134. (0.00001) RY*(20) C 4 s( 3.14%)p 3.23( 10.15%)d27.62( 86.71%) 135. (0.00000) RY*(21) C 4 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 136. (0.00000) RY*(22) C 4 s( 97.29%)p 0.01( 0.80%)d 0.02( 1.91%) 137. (0.00733) RY*( 1) C 5 s( 3.41%)p27.00( 92.21%)d 1.28( 4.38%) 0.0000 0.0573 0.1577 -0.0775 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0379 -0.9582 0.0496 -0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0076 -0.0904 0.0973 -0.1615 138. (0.00216) RY*( 2) C 5 s( 0.00%)p 1.00( 88.04%)d 0.14( 11.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0596 0.8827 -0.1762 -0.2580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2901 0.1883 0.0000 0.0000 0.0000 0.0000 139. (0.00162) RY*( 3) C 5 s( 71.88%)p 0.14( 9.75%)d 0.26( 18.38%) 0.0000 0.0114 0.8084 0.2552 -0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0673 0.0749 -0.1430 0.2586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3848 0.0826 -0.1694 -0.0122 140. (0.00108) RY*( 4) C 5 s( 0.00%)p 1.00( 83.97%)d 0.19( 16.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0283 0.8920 -0.1722 0.1163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0223 -0.0357 0.3916 -0.0721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 141. (0.00046) RY*( 5) C 5 s( 0.00%)p 1.00( 31.69%)d 2.16( 68.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0383 0.4328 0.3121 0.1754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6388 -0.5245 0.0000 0.0000 0.0000 0.0000 142. (0.00046) RY*( 6) C 5 s( 5.96%)p 2.95( 17.58%)d12.84( 76.46%) 0.0000 -0.0306 -0.0235 0.2410 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0075 0.1272 -0.3637 0.1653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0606 -0.1715 0.6827 -0.5152 143. (0.00037) RY*( 7) C 5 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0065 0.0396 -0.0095 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5296 0.8471 0.0101 -0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 144. (0.00012) RY*( 8) C 5 s( 13.46%)p 0.22( 2.99%)d 6.21( 83.55%) 0.0000 0.0405 0.3570 0.0174 0.0718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0418 0.0275 -0.1495 0.0709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8998 -0.0197 -0.0717 0.1427 145. (0.00007) RY*( 9) C 5 s( 0.00%)p 1.00( 93.95%)d 0.06( 6.05%) 146. (0.00008) RY*(10) C 5 s( 23.65%)p 1.78( 42.17%)d 1.45( 34.18%) 147. (0.00004) RY*(11) C 5 s( 0.00%)p 1.00( 13.48%)d 6.42( 86.52%) 148. (0.00002) RY*(12) C 5 s( 0.00%)p 1.00( 18.21%)d 4.49( 81.79%) 149. (0.00001) RY*(13) C 5 s( 0.00%)p 1.00( 72.97%)d 0.37( 27.03%) 150. (0.00001) RY*(14) C 5 s( 42.10%)p 1.29( 54.31%)d 0.09( 3.59%) 151. (0.00002) RY*(15) C 5 s( 15.20%)p 1.03( 15.66%)d 4.55( 69.14%) 152. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 4.76%)d20.00( 95.24%) 153. (0.00000) RY*(17) C 5 s( 0.00%)p 1.00( 95.48%)d 0.05( 4.52%) 154. (0.00000) RY*(18) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 155. (0.00001) RY*(19) C 5 s( 39.67%)p 1.49( 58.92%)d 0.04( 1.42%) 156. (0.00000) RY*(20) C 5 s( 0.55%)p 5.80( 3.22%)d99.99( 96.23%) 157. (0.00000) RY*(21) C 5 s( 0.00%)p 1.00( 97.44%)d 0.03( 2.56%) 158. (0.00000) RY*(22) C 5 s( 83.98%)p 0.04( 3.57%)d 0.15( 12.45%) 159. (0.00798) RY*( 1) C 6 s( 1.85%)p48.24( 89.11%)d 4.89( 9.04%) 0.0000 -0.0141 0.1332 -0.0008 0.0232 0.0000 0.0000 0.0000 0.0000 0.0267 -0.8400 0.0538 -0.0245 0.0204 -0.4139 0.0559 -0.0810 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.2125 0.1348 0.0057 0.0227 0.1628 160. (0.00287) RY*( 2) C 6 s( 1.96%)p47.70( 93.45%)d 2.34( 4.59%) 0.0000 0.0038 0.1377 0.0200 0.0150 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.3708 -0.0230 0.1002 0.0370 0.8497 0.0187 -0.2493 0.0000 0.0000 0.0000 0.0000 -0.0968 0.1180 0.0743 -0.0145 -0.0412 0.1231 161. (0.00118) RY*( 3) C 6 s( 0.00%)p 1.00( 82.69%)d 0.21( 17.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0061 0.8745 0.2231 0.1114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3536 -0.0180 -0.0315 -0.2163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 162. (0.00100) RY*( 4) C 6 s( 21.32%)p 1.42( 30.30%)d 2.27( 48.39%) 0.0000 0.0172 0.4600 0.0250 0.0261 0.0000 0.0000 0.0000 0.0000 -0.0108 0.1865 -0.2905 0.0026 -0.0058 -0.2000 0.3726 -0.0698 0.0000 0.0000 0.0000 0.0000 -0.3369 0.4198 0.3045 -0.0804 0.0109 0.3080 163. (0.00072) RY*( 5) C 6 s( 24.81%)p 0.98( 24.43%)d 2.05( 50.76%) 0.0000 -0.0041 0.4966 -0.0373 -0.0109 0.0000 0.0000 0.0000 0.0000 -0.0066 -0.0459 0.2064 0.1299 -0.0004 -0.0009 -0.3855 0.1847 0.0000 0.0000 0.0000 0.0000 -0.2331 0.0695 0.0707 -0.1733 0.4180 -0.4884 164. (0.00035) RY*( 6) C 6 s( 0.00%)p 1.00( 3.80%)d25.29( 96.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0034 0.1574 -0.1055 0.0461 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0336 -0.4597 0.7541 0.4253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 165. (0.00018) RY*( 7) C 6 s( 32.48%)p 0.30( 9.69%)d 1.78( 57.83%) 0.0000 0.0105 0.2304 0.5194 -0.0420 0.0000 0.0000 0.0000 0.0000 -0.0150 0.2084 -0.1446 0.0510 -0.0014 0.0918 -0.1390 0.0447 0.0000 0.0000 0.0000 0.0000 0.2677 -0.5436 0.3355 -0.1221 0.1341 0.2565 166. (0.00016) RY*( 8) C 6 s( 26.80%)p 0.39( 10.48%)d 2.34( 62.72%) 0.0000 0.0075 0.4997 -0.1345 -0.0121 0.0000 0.0000 0.0000 0.0000 -0.0190 0.0320 0.1571 0.2200 -0.0266 -0.0372 -0.1175 0.1203 0.0000 0.0000 0.0000 0.0000 0.3471 0.0387 -0.1368 -0.0329 -0.6966 0.0145 167. (0.00005) RY*( 9) C 6 s( 16.62%)p 1.67( 27.70%)d 3.35( 55.68%) 168. (0.00005) RY*(10) C 6 s( 10.24%)p 5.32( 54.47%)d 3.45( 35.29%) 169. (0.00003) RY*(11) C 6 s( 0.00%)p 1.00( 22.73%)d 3.40( 77.27%) 170. (0.00002) RY*(12) C 6 s( 12.68%)p 4.15( 52.66%)d 2.73( 34.66%) 171. (0.00002) RY*(13) C 6 s( 21.49%)p 2.81( 60.29%)d 0.85( 18.22%) 172. (0.00000) RY*(14) C 6 s( 0.00%)p 1.00( 19.33%)d 4.17( 80.67%) 173. (0.00001) RY*(15) C 6 s( 19.66%)p 0.48( 9.45%)d 3.61( 70.89%) 174. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 2.82%)d34.49( 97.18%) 175. (0.00001) RY*(17) C 6 s( 1.73%)p51.30( 88.55%)d 5.63( 9.73%) 176. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 69.12%)d 0.45( 30.88%) 177. (0.00000) RY*(19) C 6 s( 5.48%)p 6.71( 36.77%)d10.54( 57.75%) 178. (0.00001) RY*(20) C 6 s( 5.60%)p 2.11( 11.82%)d14.75( 82.58%) 179. (0.00000) RY*(21) C 6 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 180. (0.00000) RY*(22) C 6 s( 97.39%)p 0.01( 0.98%)d 0.02( 1.63%) 181. (0.00046) RY*( 1) H 7 s( 98.01%)p 0.02( 1.99%) 0.0037 0.9899 0.0121 0.0000 0.1208 0.0728 182. (0.00022) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 183. (0.00019) RY*( 3) H 7 s( 87.16%)p 0.15( 12.84%) 0.0039 -0.0385 0.9328 0.0000 0.3197 -0.1620 184. (0.00008) RY*( 4) H 7 s( 10.01%)p 8.99( 89.99%) 185. (0.00003) RY*( 5) H 7 s( 4.86%)p19.58( 95.14%) 186. (0.00327) RY*( 1)Mg 8 s( 0.00%)p 1.00( 9.52%)d 9.51( 90.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0813 -0.0343 -0.2937 -0.0068 -0.0322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9359 0.1704 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 187. (0.00270) RY*( 2)Mg 8 s( 11.45%)p 6.45( 73.89%)d 1.28( 14.66%) 0.0000 0.0000 0.0453 0.3159 0.1103 -0.0219 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0774 -0.8512 -0.0734 0.0554 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0429 0.0492 -0.3747 -0.0441 188. (0.00059) RY*( 3)Mg 8 s( 0.00%)p 1.00( 88.33%)d 0.13( 11.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0657 0.7386 -0.5691 -0.0831 -0.0514 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3105 0.1425 0.0000 0.0000 0.0000 0.0000 189. (0.00029) RY*( 4)Mg 8 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 0.6368 0.7710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 190. (0.00023) RY*( 5)Mg 8 s( 4.99%)p 2.44( 12.19%)d16.58( 82.82%) 0.0000 0.0000 0.0086 0.0339 -0.0930 0.2002 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.1281 -0.1358 -0.2796 0.0931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5866 -0.6839 0.0983 0.0816 191. (0.00016) RY*( 6)Mg 8 s( 57.72%)p 0.46( 26.35%)d 0.28( 15.92%) 0.0000 0.0000 -0.0158 -0.0839 0.7382 0.1580 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0234 -0.0015 -0.3331 -0.3689 0.1262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0814 0.0981 0.2053 -0.3175 192. (0.00015) RY*( 7)Mg 8 s( 0.00%)p 1.00( 28.63%)d 2.49( 71.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1746 -0.4812 -0.1204 0.0968 -0.0197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8239 0.1869 0.0000 0.0000 0.0000 0.0000 193. (0.00005) RY*( 8)Mg 8 s( 17.91%)p 2.31( 41.43%)d 2.27( 40.66%) 194. (0.00006) RY*( 9)Mg 8 s( 13.24%)p 0.42( 5.51%)d 6.13( 81.24%) 195. (0.00003) RY*(10)Mg 8 s( 0.00%)p 1.00( 59.96%)d 0.67( 40.04%) 196. (0.00003) RY*(11)Mg 8 s( 10.42%)p 6.34( 66.06%)d 2.26( 23.52%) 197. (0.00001) RY*(12)Mg 8 s( 79.93%)p 0.05( 4.37%)d 0.20( 15.70%) 198. (0.00000) RY*(13)Mg 8 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 199. (0.00000) RY*(14)Mg 8 s( 55.64%)p 0.72( 39.93%)d 0.08( 4.43%) 200. (0.00000) RY*(15)Mg 8 s( 0.00%)p 1.00( 91.04%)d 0.10( 8.96%) 201. (0.00000) RY*(16)Mg 8 s( 5.50%)p16.06( 88.31%)d 1.13( 6.20%) 202. (0.00001) RY*(17)Mg 8 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 203. (0.00001) RY*(18)Mg 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 204. (0.00000) RY*(19)Mg 8 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.01%) 205. (0.00001) RY*(20)Mg 8 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) 206. (0.00000) RY*(21)Mg 8 s( 38.98%)p 1.06( 41.44%)d 0.50( 19.58%) 207. (0.00000) RY*(22)Mg 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 208. (0.00000) RY*(23)Mg 8 s( 4.24%)p 0.55( 2.34%)d22.01( 93.42%) 209. (0.00001) RY*(24)Mg 8 s( 0.00%)p 1.00( 27.97%)d 2.57( 72.03%) 210. (0.00000) RY*(25)Mg 8 s( 0.00%)p 1.00( 99.16%)d 0.01( 0.84%) 211. (0.00000) RY*(26)Mg 8 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 212. (0.00068) RY*( 1)Br 9 s( 58.78%)p 0.59( 34.87%)d 0.11( 6.36%) 0.0000 0.0000 0.0000 0.0054 0.2443 0.7267 -0.0020 0.0003 -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 -0.0084 0.0337 -0.5861 0.0630 0.0036 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 0.0056 -0.0028 0.0013 0.0000 -0.1784 0.1761 0.0263 213. (0.00012) RY*( 2)Br 9 s( 0.00%)p 1.00( 71.52%)d 0.40( 28.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 0.7801 -0.3081 -0.1054 0.0094 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4366 0.3040 -0.0420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 214. (0.00009) RY*( 3)Br 9 s( 7.75%)p 1.46( 11.31%)d10.44( 80.94%) 215. (0.00004) RY*( 4)Br 9 s( 29.18%)p 2.38( 69.57%)d 0.04( 1.25%) 216. (0.00002) RY*( 5)Br 9 s( 71.64%)p 0.31( 21.88%)d 0.09( 6.48%) 217. (0.00000) RY*( 6)Br 9 s( 99.95%)p 0.00( 0.01%)d 0.00( 0.04%) 218. (0.00000) RY*( 7)Br 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 219. (0.00000) RY*( 8)Br 9 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 220. (0.00000) RY*( 9)Br 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 221. (0.00000) RY*(10)Br 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 222. (0.00001) RY*(11)Br 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 223. (0.00000) RY*(12)Br 9 s( 0.00%)p 1.00(100.00%) 224. (0.00000) RY*(13)Br 9 s( 0.00%)p 1.00(100.00%) 225. (0.00000) RY*(14)Br 9 s( 0.00%)p 1.00(100.00%) 226. (0.00000) RY*(15)Br 9 s( 0.00%)p 1.00(100.00%) 227. (0.00000) RY*(16)Br 9 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 228. (0.00000) RY*(17)Br 9 s( 26.34%)p 2.47( 65.11%)d 0.32( 8.55%) 229. (0.00000) RY*(18)Br 9 s( 2.32%)p41.88( 97.13%)d 0.24( 0.55%) 230. (0.00000) RY*(19)Br 9 s( 0.19%)p99.99( 99.81%)d 0.03( 0.01%) 231. (0.00000) RY*(20)Br 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 232. (0.00000) RY*(21)Br 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 233. (0.00000) RY*(22)Br 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 234. (0.00000) RY*(23)Br 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 235. (0.00000) RY*(24)Br 9 s( 0.00%)p 1.00( 21.51%)d 3.65( 78.49%) 236. (0.00000) RY*(25)Br 9 s( 0.00%)p 1.00( 7.36%)d12.59( 92.64%) 237. (0.00000) RY*(26)Br 9 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 238. (0.00001) RY*(27)Br 9 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 239. (0.00000) RY*(28)Br 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 240. (0.00000) RY*(29)Br 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 241. (0.00000) RY*(30)Br 9 s( 0.15%)p 0.06( 0.01%)d99.99( 99.84%) 242. (0.00000) RY*(31)Br 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 243. (0.00000) RY*(32)Br 9 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 244. (0.00000) RY*(33)Br 9 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 245. (0.00000) RY*(34)Br 9 s( 3.56%)p 0.19( 0.67%)d26.90( 95.77%) 246. (0.00000) RY*(35)Br 9 s( 0.13%)p 0.76( 0.10%)d99.99( 99.77%) 247. (0.00046) RY*( 1) H 10 s( 98.01%)p 0.02( 1.99%) 0.0037 0.9899 0.0121 0.0000 -0.1208 0.0728 248. (0.00022) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 249. (0.00019) RY*( 3) H 10 s( 87.16%)p 0.15( 12.84%) 0.0039 -0.0385 0.9328 0.0000 -0.3197 -0.1620 250. (0.00008) RY*( 4) H 10 s( 10.01%)p 8.99( 89.99%) 251. (0.00003) RY*( 5) H 10 s( 4.86%)p19.58( 95.14%) 252. (0.00057) RY*( 1) H 11 s( 99.61%)p 0.00( 0.39%) 0.0021 0.9981 0.0037 0.0000 -0.0555 -0.0282 253. (0.00020) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 254. (0.00017) RY*( 3) H 11 s( 92.33%)p 0.08( 7.67%) 0.0049 -0.0209 0.9607 0.0000 -0.2502 -0.1186 255. (0.00006) RY*( 4) H 11 s( 0.01%)p99.99( 99.99%) 256. (0.00004) RY*( 5) H 11 s( 8.09%)p11.37( 91.91%) 257. (0.00047) RY*( 1) H 12 s( 99.66%)p 0.00( 0.34%) -0.0019 0.9983 -0.0059 0.0000 0.0000 0.0580 258. (0.00020) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 259. (0.00017) RY*( 3) H 12 s( 89.77%)p 0.11( 10.23%) 0.0058 0.0242 0.9471 0.0000 0.0000 -0.3198 260. (0.00005) RY*( 4) H 12 s( 0.00%)p 1.00(100.00%) 261. (0.00004) RY*( 5) H 12 s( 10.61%)p 8.43( 89.39%) 262. (0.00057) RY*( 1) H 13 s( 99.61%)p 0.00( 0.39%) 0.0021 0.9981 0.0037 0.0000 0.0555 -0.0282 263. (0.00020) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 264. (0.00017) RY*( 3) H 13 s( 92.33%)p 0.08( 7.67%) 0.0049 -0.0209 0.9607 0.0000 0.2502 -0.1186 265. (0.00006) RY*( 4) H 13 s( 0.01%)p99.99( 99.99%) 266. (0.00004) RY*( 5) H 13 s( 8.09%)p11.37( 91.91%) 267. (0.01678) BD*( 1) C 1 - C 2 ( 50.04%) 0.7074* C 1 s( 35.66%)p 1.80( 64.23%)d 0.00( 0.11%) 0.0000 0.5970 -0.0111 -0.0020 0.0002 0.0000 0.0000 0.0000 0.0000 -0.6753 -0.0038 0.0131 -0.0028 -0.4290 0.0456 0.0009 0.0011 0.0000 0.0000 0.0000 0.0000 0.0140 0.0096 -0.0280 0.0026 0.0016 -0.0057 ( 49.96%) -0.7068* C 2 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5980 -0.0108 -0.0006 0.0002 0.0000 0.0000 0.0000 0.0000 0.7058 -0.0367 0.0084 0.0004 0.3753 0.0244 0.0113 0.0017 0.0000 0.0000 0.0000 0.0000 0.0180 0.0076 -0.0234 0.0010 0.0086 -0.0082 268. (0.33102) BD*( 2) C 1 - C 2 ( 49.88%) 0.7063* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 -0.0188 -0.0163 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 0.0053 -0.0013 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.12%) -0.7080* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 -0.0189 0.0170 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0059 -0.0047 -0.0144 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 269. (0.02481) BD*( 1) C 1 - C 6 ( 49.83%) 0.7059* C 1 s( 36.09%)p 1.77( 63.80%)d 0.00( 0.10%) 0.0000 -0.6007 0.0112 -0.0004 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0244 0.0404 -0.0052 0.0012 -0.7971 0.0191 0.0108 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0052 -0.0010 0.0118 -0.0086 -0.0268 -0.0068 ( 50.17%) -0.7083* C 6 s( 36.06%)p 1.77( 63.84%)d 0.00( 0.10%) 0.0000 -0.6004 0.0078 0.0008 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0182 0.0374 -0.0061 0.0009 0.7976 -0.0193 -0.0110 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0032 0.0015 0.0076 -0.0063 -0.0300 -0.0047 270. (0.01472) BD*( 1) C 1 - H 13 ( 39.73%) 0.6303* C 1 s( 28.13%)p 2.55( 71.83%)d 0.00( 0.05%) 0.0005 -0.5301 -0.0177 -0.0011 0.0005 0.0000 0.0000 0.0000 0.0000 -0.7352 -0.0140 -0.0005 0.0016 0.4212 0.0106 0.0014 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0138 0.0092 0.0111 0.0055 0.0058 0.0012 ( 60.27%) -0.7763* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0008 -0.0009 0.0000 0.0178 -0.0105 271. (0.01678) BD*( 1) C 2 - C 3 ( 49.96%) 0.7068* C 2 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 -0.5980 0.0108 0.0006 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7058 -0.0367 0.0084 0.0004 -0.3753 -0.0244 -0.0113 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0180 0.0076 0.0234 -0.0010 -0.0086 0.0082 ( 50.04%) -0.7074* C 3 s( 35.66%)p 1.80( 64.23%)d 0.00( 0.11%) 0.0000 -0.5970 0.0111 0.0020 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.6753 -0.0038 0.0131 -0.0028 0.4290 -0.0456 -0.0009 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0140 0.0096 0.0280 -0.0026 -0.0016 0.0057 272. (0.01443) BD*( 1) C 2 - H 12 ( 39.71%) 0.6301* C 2 s( 28.33%)p 2.53( 71.63%)d 0.00( 0.05%) -0.0004 0.5319 0.0181 0.0009 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8462 -0.0157 0.0022 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0035 0.0008 0.0187 0.0102 ( 60.29%) -0.7765* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0009 0.0000 0.0000 0.0208 273. (0.02481) BD*( 1) C 3 - C 4 ( 49.83%) 0.7059* C 3 s( 36.09%)p 1.77( 63.80%)d 0.00( 0.10%) 0.0000 -0.6007 0.0112 -0.0004 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0244 -0.0404 0.0052 -0.0012 -0.7971 0.0191 0.0108 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0052 0.0010 0.0118 -0.0086 -0.0268 -0.0068 ( 50.17%) -0.7083* C 4 s( 36.06%)p 1.77( 63.84%)d 0.00( 0.10%) 0.0000 -0.6004 0.0078 0.0008 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0182 -0.0374 0.0061 -0.0009 0.7976 -0.0193 -0.0110 0.0011 0.0000 0.0000 0.0000 0.0000 0.0032 -0.0015 0.0076 -0.0063 -0.0300 -0.0047 274. (0.32862) BD*( 2) C 3 - C 4 ( 50.08%) 0.7077* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0155 0.0152 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 0.0013 0.0112 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 49.92%) -0.7065* C 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0154 0.0190 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 0.0019 -0.0120 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 275. (0.01472) BD*( 1) C 3 - H 11 ( 39.73%) 0.6303* C 3 s( 28.13%)p 2.55( 71.83%)d 0.00( 0.05%) -0.0005 0.5301 0.0177 0.0011 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.7352 -0.0140 -0.0005 0.0016 -0.4212 -0.0106 -0.0014 0.0011 0.0000 0.0000 0.0000 0.0000 0.0138 0.0092 -0.0111 -0.0055 -0.0058 -0.0012 ( 60.27%) -0.7763* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0008 0.0009 0.0000 0.0178 0.0105 276. (0.01737) BD*( 1) C 4 - C 5 ( 48.70%) 0.6979* C 4 s( 37.14%)p 1.69( 62.77%)d 0.00( 0.10%) 0.0000 -0.6092 0.0139 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6552 -0.0050 0.0121 0.0010 -0.4435 0.0387 0.0030 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0103 -0.0110 0.0268 -0.0043 -0.0016 0.0039 ( 51.30%) -0.7162* C 5 s( 36.98%)p 1.70( 62.87%)d 0.00( 0.15%) 0.0002 -0.6063 0.0468 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.7048 -0.0509 0.0036 -0.0001 0.3592 -0.0173 -0.0022 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0210 -0.0138 0.0236 0.0057 -0.0164 0.0050 277. (0.01895) BD*( 1) C 4 - H 10 ( 40.47%) 0.6361* C 4 s( 26.72%)p 2.74( 73.22%)d 0.00( 0.06%) -0.0005 0.5165 0.0205 -0.0003 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.7534 -0.0186 -0.0006 0.0008 0.4052 0.0107 -0.0010 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0184 -0.0055 -0.0115 -0.0059 -0.0034 -0.0053 ( 59.53%) -0.7716* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0010 0.0007 0.0000 0.0179 -0.0073 278. (0.01737) BD*( 1) C 5 - C 6 ( 51.30%) 0.7162* C 5 s( 36.98%)p 1.70( 62.87%)d 0.00( 0.15%) -0.0002 0.6063 -0.0468 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.7048 -0.0509 0.0036 -0.0001 -0.3592 0.0173 0.0022 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0210 -0.0138 -0.0236 -0.0057 0.0164 -0.0050 ( 48.70%) -0.6979* C 6 s( 37.14%)p 1.69( 62.77%)d 0.00( 0.10%) 0.0000 0.6092 -0.0139 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6552 -0.0050 0.0121 0.0010 0.4435 -0.0387 -0.0030 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0103 -0.0110 -0.0268 0.0043 0.0016 -0.0039 279. (0.33433) BD*( 2) C 5 - C 6 ( 50.38%) 0.7098* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0311 -0.0105 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 0.0064 -0.0072 -0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 49.62%) -0.7044* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0075 0.0150 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0109 -0.0076 -0.0016 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 280. (0.01895) BD*( 1) C 6 - H 7 ( 40.47%) 0.6361* C 6 s( 26.72%)p 2.74( 73.22%)d 0.00( 0.06%) 0.0005 -0.5165 -0.0205 0.0003 0.0011 0.0000 0.0000 0.0000 0.0000 -0.7534 -0.0186 -0.0006 0.0008 -0.4052 -0.0107 0.0010 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0184 -0.0055 0.0115 0.0059 0.0034 0.0053 ( 59.53%) -0.7716* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0010 -0.0007 0.0000 0.0179 0.0073 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 2 120.2 270.0 -- -- -- 58.7 90.0 1.1 2. BD ( 2) C 1 - C 2 120.2 270.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 1) C 1 - C 6 0.2 270.0 -- -- -- 179.0 270.0 1.3 5. BD ( 1) C 2 - C 3 59.8 270.0 58.7 270.0 1.1 -- -- -- 7. BD ( 1) C 3 - C 4 0.2 90.0 -- -- -- 179.0 90.0 1.3 8. BD ( 2) C 3 - C 4 0.2 90.0 90.0 0.0 90.0 90.0 0.0 90.0 10. BD ( 1) C 4 - C 5 58.3 90.0 -- -- -- 117.4 270.0 4.3 12. BD ( 1) C 5 - C 6 121.7 90.0 117.4 90.0 4.3 -- -- -- 13. BD ( 2) C 5 - C 6 121.7 90.0 90.0 0.0 90.0 90.0 0.0 90.0 40. LP ( 1) C 5 -- -- 0.0 0.0 -- -- -- -- 42. LP*( 2)Mg 8 -- -- 180.0 0.0 -- -- -- -- 46. LP ( 2)Br 9 -- -- 90.0 0.0 -- -- -- -- 47. LP ( 3)Br 9 -- -- 90.0 90.0 -- -- -- -- 48. LP ( 4)Br 9 -- -- 180.0 0.0 -- -- -- -- 268. BD*( 2) C 1 - C 2 120.2 270.0 90.0 0.0 90.0 90.0 0.0 90.0 274. BD*( 2) C 3 - C 4 0.2 90.0 90.0 0.0 90.0 90.0 0.0 90.0 279. BD*( 2) C 5 - C 6 121.7 90.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 / 93. RY*( 1) C 3 1.31 1.87 0.044 1. BD ( 1) C 1 - C 2 / 94. RY*( 2) C 3 1.32 2.06 0.047 1. BD ( 1) C 1 - C 2 /159. RY*( 1) C 6 1.42 1.81 0.045 1. BD ( 1) C 1 - C 2 /160. RY*( 2) C 6 0.78 1.95 0.035 1. BD ( 1) C 1 - C 2 /269. BD*( 1) C 1 - C 6 2.97 1.27 0.055 1. BD ( 1) C 1 - C 2 /270. BD*( 1) C 1 - H 13 0.94 1.13 0.029 1. BD ( 1) C 1 - C 2 /271. BD*( 1) C 2 - C 3 2.80 1.27 0.053 1. BD ( 1) C 1 - C 2 /272. BD*( 1) C 2 - H 12 0.95 1.13 0.029 1. BD ( 1) C 1 - C 2 /275. BD*( 1) C 3 - H 11 2.53 1.13 0.048 1. BD ( 1) C 1 - C 2 /280. BD*( 1) C 6 - H 7 2.31 1.13 0.046 2. BD ( 2) C 1 - C 2 / 95. RY*( 3) C 3 0.89 0.70 0.024 2. BD ( 2) C 1 - C 2 /274. BD*( 2) C 3 - C 4 20.38 0.28 0.068 2. BD ( 2) C 1 - C 2 /279. BD*( 2) C 5 - C 6 20.54 0.28 0.068 3. BD ( 1) C 1 - C 6 / 71. RY*( 1) C 2 1.35 1.96 0.046 3. BD ( 1) C 1 - C 6 / 72. RY*( 2) C 2 1.38 2.10 0.048 3. BD ( 1) C 1 - C 6 /137. RY*( 1) C 5 0.69 1.67 0.030 3. BD ( 1) C 1 - C 6 /138. RY*( 2) C 5 0.60 1.71 0.029 3. BD ( 1) C 1 - C 6 /267. BD*( 1) C 1 - C 2 2.75 1.27 0.053 3. BD ( 1) C 1 - C 6 /270. BD*( 1) C 1 - H 13 1.04 1.13 0.031 3. BD ( 1) C 1 - C 6 /272. BD*( 1) C 2 - H 12 2.50 1.13 0.048 3. BD ( 1) C 1 - C 6 /278. BD*( 1) C 5 - C 6 3.81 1.26 0.062 3. BD ( 1) C 1 - C 6 /280. BD*( 1) C 6 - H 7 0.78 1.13 0.027 4. BD ( 1) C 1 - H 13 / 71. RY*( 1) C 2 1.45 1.78 0.046 4. BD ( 1) C 1 - H 13 /159. RY*( 1) C 6 1.13 1.62 0.038 4. BD ( 1) C 1 - H 13 /160. RY*( 2) C 6 0.68 1.77 0.031 4. BD ( 1) C 1 - H 13 /267. BD*( 1) C 1 - C 2 0.55 1.09 0.022 4. BD ( 1) C 1 - H 13 /269. BD*( 1) C 1 - C 6 0.63 1.08 0.023 4. BD ( 1) C 1 - H 13 /271. BD*( 1) C 2 - C 3 3.74 1.09 0.057 4. BD ( 1) C 1 - H 13 /278. BD*( 1) C 5 - C 6 4.76 1.07 0.064 4. BD ( 1) C 1 - H 13 /280. BD*( 1) C 6 - H 7 0.60 0.95 0.021 5. BD ( 1) C 2 - C 3 / 49. RY*( 1) C 1 1.31 1.87 0.044 5. BD ( 1) C 2 - C 3 / 50. RY*( 2) C 1 1.32 2.06 0.047 5. BD ( 1) C 2 - C 3 /115. RY*( 1) C 4 1.42 1.81 0.045 5. BD ( 1) C 2 - C 3 /116. RY*( 2) C 4 0.78 1.95 0.035 5. BD ( 1) C 2 - C 3 /267. BD*( 1) C 1 - C 2 2.80 1.27 0.053 5. BD ( 1) C 2 - C 3 /270. BD*( 1) C 1 - H 13 2.53 1.13 0.048 5. BD ( 1) C 2 - C 3 /272. BD*( 1) C 2 - H 12 0.95 1.13 0.029 5. BD ( 1) C 2 - C 3 /273. BD*( 1) C 3 - C 4 2.97 1.27 0.055 5. BD ( 1) C 2 - C 3 /275. BD*( 1) C 3 - H 11 0.94 1.13 0.029 5. BD ( 1) C 2 - C 3 /277. BD*( 1) C 4 - H 10 2.31 1.13 0.046 6. BD ( 1) C 2 - H 12 / 49. RY*( 1) C 1 1.54 1.69 0.046 6. BD ( 1) C 2 - H 12 / 93. RY*( 1) C 3 1.54 1.69 0.046 6. BD ( 1) C 2 - H 12 /267. BD*( 1) C 1 - C 2 0.60 1.09 0.023 6. BD ( 1) C 2 - H 12 /269. BD*( 1) C 1 - C 6 3.88 1.09 0.058 6. BD ( 1) C 2 - H 12 /271. BD*( 1) C 2 - C 3 0.60 1.09 0.023 6. BD ( 1) C 2 - H 12 /273. BD*( 1) C 3 - C 4 3.88 1.09 0.058 7. BD ( 1) C 3 - C 4 / 71. RY*( 1) C 2 1.35 1.96 0.046 7. BD ( 1) C 3 - C 4 / 72. RY*( 2) C 2 1.38 2.10 0.048 7. BD ( 1) C 3 - C 4 /137. RY*( 1) C 5 0.69 1.67 0.030 7. BD ( 1) C 3 - C 4 /138. RY*( 2) C 5 0.60 1.71 0.029 7. BD ( 1) C 3 - C 4 /271. BD*( 1) C 2 - C 3 2.75 1.27 0.053 7. BD ( 1) C 3 - C 4 /272. BD*( 1) C 2 - H 12 2.50 1.13 0.048 7. BD ( 1) C 3 - C 4 /275. BD*( 1) C 3 - H 11 1.04 1.13 0.031 7. BD ( 1) C 3 - C 4 /276. BD*( 1) C 4 - C 5 3.81 1.26 0.062 7. BD ( 1) C 3 - C 4 /277. BD*( 1) C 4 - H 10 0.78 1.13 0.027 8. BD ( 2) C 3 - C 4 / 73. RY*( 3) C 2 1.24 0.65 0.028 8. BD ( 2) C 3 - C 4 /140. RY*( 4) C 5 1.00 0.75 0.027 8. BD ( 2) C 3 - C 4 /268. BD*( 2) C 1 - C 2 20.56 0.28 0.068 8. BD ( 2) C 3 - C 4 /279. BD*( 2) C 5 - C 6 19.23 0.28 0.066 9. BD ( 1) C 3 - H 11 / 71. RY*( 1) C 2 1.45 1.78 0.046 9. BD ( 1) C 3 - H 11 /115. RY*( 1) C 4 1.13 1.62 0.038 9. BD ( 1) C 3 - H 11 /116. RY*( 2) C 4 0.68 1.77 0.031 9. BD ( 1) C 3 - H 11 /267. BD*( 1) C 1 - C 2 3.74 1.09 0.057 9. BD ( 1) C 3 - H 11 /271. BD*( 1) C 2 - C 3 0.55 1.09 0.022 9. BD ( 1) C 3 - H 11 /273. BD*( 1) C 3 - C 4 0.63 1.08 0.023 9. BD ( 1) C 3 - H 11 /276. BD*( 1) C 4 - C 5 4.76 1.07 0.064 9. BD ( 1) C 3 - H 11 /277. BD*( 1) C 4 - H 10 0.60 0.95 0.021 10. BD ( 1) C 4 - C 5 / 93. RY*( 1) C 3 1.38 1.87 0.046 10. BD ( 1) C 4 - C 5 / 94. RY*( 2) C 3 1.37 2.06 0.048 10. BD ( 1) C 4 - C 5 /159. RY*( 1) C 6 1.07 1.80 0.039 10. BD ( 1) C 4 - C 5 /160. RY*( 2) C 6 1.25 1.95 0.044 10. BD ( 1) C 4 - C 5 /273. BD*( 1) C 3 - C 4 3.06 1.27 0.056 10. BD ( 1) C 4 - C 5 /275. BD*( 1) C 3 - H 11 2.25 1.13 0.045 10. BD ( 1) C 4 - C 5 /277. BD*( 1) C 4 - H 10 1.19 1.13 0.033 10. BD ( 1) C 4 - C 5 /278. BD*( 1) C 5 - C 6 2.08 1.25 0.046 10. BD ( 1) C 4 - C 5 /280. BD*( 1) C 6 - H 7 3.32 1.13 0.055 11. BD ( 1) C 4 - H 10 / 93. RY*( 1) C 3 1.50 1.68 0.045 11. BD ( 1) C 4 - H 10 /137. RY*( 1) C 5 1.47 1.48 0.042 11. BD ( 1) C 4 - H 10 /138. RY*( 2) C 5 0.63 1.52 0.028 11. BD ( 1) C 4 - H 10 /271. BD*( 1) C 2 - C 3 4.00 1.08 0.059 11. BD ( 1) C 4 - H 10 /275. BD*( 1) C 3 - H 11 0.56 0.95 0.021 11. BD ( 1) C 4 - H 10 /276. BD*( 1) C 4 - C 5 0.75 1.07 0.025 11. BD ( 1) C 4 - H 10 /278. BD*( 1) C 5 - C 6 3.69 1.07 0.056 12. BD ( 1) C 5 - C 6 / 49. RY*( 1) C 1 1.38 1.87 0.046 12. BD ( 1) C 5 - C 6 / 50. RY*( 2) C 1 1.37 2.06 0.048 12. BD ( 1) C 5 - C 6 /115. RY*( 1) C 4 1.07 1.80 0.039 12. BD ( 1) C 5 - C 6 /116. RY*( 2) C 4 1.25 1.95 0.044 12. BD ( 1) C 5 - C 6 /269. BD*( 1) C 1 - C 6 3.06 1.27 0.056 12. BD ( 1) C 5 - C 6 /270. BD*( 1) C 1 - H 13 2.25 1.13 0.045 12. BD ( 1) C 5 - C 6 /276. BD*( 1) C 4 - C 5 2.08 1.25 0.046 12. BD ( 1) C 5 - C 6 /277. BD*( 1) C 4 - H 10 3.32 1.13 0.055 12. BD ( 1) C 5 - C 6 /280. BD*( 1) C 6 - H 7 1.19 1.13 0.033 13. BD ( 2) C 5 - C 6 / 51. RY*( 3) C 1 1.64 0.66 0.032 13. BD ( 2) C 5 - C 6 /117. RY*( 3) C 4 2.02 0.76 0.039 13. BD ( 2) C 5 - C 6 /268. BD*( 2) C 1 - C 2 20.64 0.28 0.068 13. BD ( 2) C 5 - C 6 /274. BD*( 2) C 3 - C 4 20.25 0.27 0.067 14. BD ( 1) C 6 - H 7 / 49. RY*( 1) C 1 1.50 1.68 0.045 14. BD ( 1) C 6 - H 7 /137. RY*( 1) C 5 1.47 1.48 0.042 14. BD ( 1) C 6 - H 7 /138. RY*( 2) C 5 0.63 1.52 0.028 14. BD ( 1) C 6 - H 7 /267. BD*( 1) C 1 - C 2 4.00 1.08 0.059 14. BD ( 1) C 6 - H 7 /270. BD*( 1) C 1 - H 13 0.56 0.95 0.021 14. BD ( 1) C 6 - H 7 /276. BD*( 1) C 4 - C 5 3.69 1.07 0.056 14. BD ( 1) C 6 - H 7 /278. BD*( 1) C 5 - C 6 0.75 1.07 0.025 15. CR ( 1) C 1 / 72. RY*( 2) C 2 1.50 11.43 0.117 15. CR ( 1) C 1 /160. RY*( 2) C 6 1.30 11.28 0.108 15. CR ( 1) C 1 /271. BD*( 1) C 2 - C 3 0.71 10.60 0.078 15. CR ( 1) C 1 /278. BD*( 1) C 5 - C 6 1.11 10.59 0.097 16. CR ( 1) C 2 / 50. RY*( 2) C 1 1.42 11.39 0.114 16. CR ( 1) C 2 / 94. RY*( 2) C 3 1.42 11.39 0.114 16. CR ( 1) C 2 /269. BD*( 1) C 1 - C 6 0.74 10.60 0.080 16. CR ( 1) C 2 /273. BD*( 1) C 3 - C 4 0.74 10.60 0.080 17. CR ( 1) C 3 / 72. RY*( 2) C 2 1.50 11.43 0.117 17. CR ( 1) C 3 /116. RY*( 2) C 4 1.30 11.28 0.108 17. CR ( 1) C 3 /267. BD*( 1) C 1 - C 2 0.71 10.60 0.078 17. CR ( 1) C 3 /276. BD*( 1) C 4 - C 5 1.11 10.59 0.097 18. CR ( 1) C 4 / 94. RY*( 2) C 3 1.61 11.39 0.121 18. CR ( 1) C 4 /138. RY*( 2) C 5 0.98 11.04 0.093 18. CR ( 1) C 4 /271. BD*( 1) C 2 - C 3 0.71 10.60 0.078 18. CR ( 1) C 4 /278. BD*( 1) C 5 - C 6 0.63 10.59 0.073 19. CR ( 1) C 5 /116. RY*( 2) C 4 1.43 11.27 0.113 19. CR ( 1) C 5 /160. RY*( 2) C 6 1.43 11.27 0.113 19. CR ( 1) C 5 /269. BD*( 1) C 1 - C 6 0.79 10.59 0.082 19. CR ( 1) C 5 /273. BD*( 1) C 3 - C 4 0.79 10.59 0.082 20. CR ( 1) C 6 / 50. RY*( 2) C 1 1.61 11.39 0.121 20. CR ( 1) C 6 /138. RY*( 2) C 5 0.98 11.04 0.093 20. CR ( 1) C 6 /267. BD*( 1) C 1 - C 2 0.71 10.60 0.078 20. CR ( 1) C 6 /276. BD*( 1) C 4 - C 5 0.63 10.59 0.073 40. LP ( 1) C 5 /115. RY*( 1) C 4 2.24 1.40 0.055 40. LP ( 1) C 5 /116. RY*( 2) C 4 0.58 1.55 0.029 40. LP ( 1) C 5 /139. RY*( 3) C 5 0.69 1.20 0.028 40. LP ( 1) C 5 /146. RY*( 10) C 5 0.66 1.39 0.029 40. LP ( 1) C 5 /159. RY*( 1) C 6 2.24 1.40 0.055 40. LP ( 1) C 5 /160. RY*( 2) C 6 0.58 1.55 0.029 40. LP ( 1) C 5 /269. BD*( 1) C 1 - C 6 7.24 0.86 0.077 40. LP ( 1) C 5 /273. BD*( 1) C 3 - C 4 7.24 0.86 0.077 40. LP ( 1) C 5 /277. BD*( 1) C 4 - H 10 2.82 0.73 0.044 40. LP ( 1) C 5 /280. BD*( 1) C 6 - H 7 2.82 0.73 0.044 268. BD*( 2) C 1 - C 2 / 51. RY*( 3) C 1 2.15 0.39 0.063 268. BD*( 2) C 1 - C 2 / 69. RY*( 21) C 1 0.67 0.40 0.036 268. BD*( 2) C 1 - C 2 / 73. RY*( 3) C 2 2.80 0.37 0.071 268. BD*( 2) C 1 - C 2 / 89. RY*( 19) C 2 0.66 0.38 0.035 274. BD*( 2) C 3 - C 4 / 95. RY*( 3) C 3 2.68 0.42 0.074 274. BD*( 2) C 3 - C 4 /113. RY*( 21) C 3 0.78 0.40 0.039 274. BD*( 2) C 3 - C 4 /117. RY*( 3) C 4 1.24 0.49 0.054 279. BD*( 2) C 5 - C 6 /117. RY*( 3) C 4 0.71 0.49 0.040 279. BD*( 2) C 5 - C 6 /140. RY*( 4) C 5 1.83 0.47 0.064 279. BD*( 2) C 5 - C 6 /161. RY*( 3) C 6 2.74 0.55 0.085 279. BD*( 2) C 5 - C 6 /176. RY*( 18) C 6 0.54 0.77 0.045 from unit 1 to unit 2 3. BD ( 1) C 1 - C 6 / 41. LP*( 1)Mg 8 0.28 0.65 0.013 3. BD ( 1) C 1 - C 6 / 42. LP*( 2)Mg 8 0.59 0.87 0.021 4. BD ( 1) C 1 - H 13 /190. RY*( 5)Mg 8 0.07 0.96 0.007 7. BD ( 1) C 3 - C 4 / 41. LP*( 1)Mg 8 0.28 0.65 0.013 7. BD ( 1) C 3 - C 4 / 42. LP*( 2)Mg 8 0.59 0.87 0.021 8. BD ( 2) C 3 - C 4 / 43. LP*( 3)Mg 8 0.12 0.26 0.005 9. BD ( 1) C 3 - H 11 /190. RY*( 5)Mg 8 0.07 0.96 0.007 10. BD ( 1) C 4 - C 5 / 41. LP*( 1)Mg 8 1.37 0.65 0.030 10. BD ( 1) C 4 - C 5 / 42. LP*( 2)Mg 8 2.10 0.87 0.039 10. BD ( 1) C 4 - C 5 / 44. LP*( 4)Mg 8 0.13 0.73 0.009 10. BD ( 1) C 4 - C 5 /187. RY*( 2)Mg 8 0.10 1.58 0.011 10. BD ( 1) C 4 - C 5 /191. RY*( 6)Mg 8 0.11 3.05 0.016 10. BD ( 1) C 4 - C 5 /199. RY*( 14)Mg 8 0.05 3.32 0.012 11. BD ( 1) C 4 - H 10 / 41. LP*( 1)Mg 8 0.07 0.46 0.006 11. BD ( 1) C 4 - H 10 / 42. LP*( 2)Mg 8 0.17 0.68 0.010 11. BD ( 1) C 4 - H 10 / 44. LP*( 4)Mg 8 0.08 0.55 0.006 12. BD ( 1) C 5 - C 6 / 41. LP*( 1)Mg 8 1.37 0.65 0.030 12. BD ( 1) C 5 - C 6 / 42. LP*( 2)Mg 8 2.10 0.87 0.039 12. BD ( 1) C 5 - C 6 / 44. LP*( 4)Mg 8 0.13 0.73 0.009 12. BD ( 1) C 5 - C 6 /187. RY*( 2)Mg 8 0.10 1.58 0.011 12. BD ( 1) C 5 - C 6 /191. RY*( 6)Mg 8 0.11 3.05 0.016 12. BD ( 1) C 5 - C 6 /199. RY*( 14)Mg 8 0.05 3.32 0.012 13. BD ( 2) C 5 - C 6 / 43. LP*( 3)Mg 8 2.70 0.26 0.025 13. BD ( 2) C 5 - C 6 /186. RY*( 1)Mg 8 0.60 0.92 0.023 13. BD ( 2) C 5 - C 6 /200. RY*( 15)Mg 8 0.11 0.59 0.008 14. BD ( 1) C 6 - H 7 / 41. LP*( 1)Mg 8 0.07 0.46 0.006 14. BD ( 1) C 6 - H 7 / 42. LP*( 2)Mg 8 0.17 0.68 0.010 14. BD ( 1) C 6 - H 7 / 44. LP*( 4)Mg 8 0.08 0.55 0.006 18. CR ( 1) C 4 / 42. LP*( 2)Mg 8 0.23 10.20 0.044 19. CR ( 1) C 5 / 41. LP*( 1)Mg 8 1.03 9.97 0.101 19. CR ( 1) C 5 / 42. LP*( 2)Mg 8 4.12 10.19 0.189 19. CR ( 1) C 5 /187. RY*( 2)Mg 8 0.22 10.90 0.044 20. CR ( 1) C 6 / 42. LP*( 2)Mg 8 0.23 10.20 0.044 40. LP ( 1) C 5 / 41. LP*( 1)Mg 8 86.00 0.25 0.133 40. LP ( 1) C 5 / 42. LP*( 2)Mg 8 18.32 0.47 0.087 40. LP ( 1) C 5 /190. RY*( 5)Mg 8 1.06 0.74 0.027 40. LP ( 1) C 5 /191. RY*( 6)Mg 8 4.58 2.64 0.107 40. LP ( 1) C 5 /193. RY*( 8)Mg 8 1.14 1.45 0.040 40. LP ( 1) C 5 /194. RY*( 9)Mg 8 1.21 1.62 0.043 40. LP ( 1) C 5 /196. RY*( 11)Mg 8 0.40 0.97 0.019 40. LP ( 1) C 5 /197. RY*( 12)Mg 8 2.11 1.49 0.055 40. LP ( 1) C 5 /199. RY*( 14)Mg 8 3.01 2.92 0.091 40. LP ( 1) C 5 /204. RY*( 19)Mg 8 2.39 99.98 0.477 40. LP ( 1) C 5 /206. RY*( 21)Mg 8 3.12 1.74 0.072 40. LP ( 1) C 5 /208. RY*( 23)Mg 8 0.36 1.22 0.020 279. BD*( 2) C 5 - C 6 /186. RY*( 1)Mg 8 0.07 0.65 0.014 279. BD*( 2) C 5 - C 6 /205. RY*( 20)Mg 8 0.06 0.71 0.014 from unit 1 to unit 3 40. LP ( 1) C 5 /212. RY*( 1)Br 9 0.79 0.98 0.027 40. LP ( 1) C 5 /214. RY*( 3)Br 9 0.69 0.82 0.023 40. LP ( 1) C 5 /215. RY*( 4)Br 9 0.32 0.97 0.017 40. LP ( 1) C 5 /228. RY*( 17)Br 9 0.07 0.93 0.008 from unit 2 to unit 1 21. CR ( 1)Mg 8 /276. BD*( 1) C 4 - C 5 0.05 46.91 0.044 21. CR ( 1)Mg 8 /278. BD*( 1) C 5 - C 6 0.05 46.91 0.044 22. CR ( 2)Mg 8 /137. RY*( 1) C 5 0.10 4.54 0.019 22. CR ( 2)Mg 8 /139. RY*( 3) C 5 0.06 4.47 0.015 22. CR ( 2)Mg 8 /276. BD*( 1) C 4 - C 5 0.45 4.13 0.039 22. CR ( 2)Mg 8 /278. BD*( 1) C 5 - C 6 0.45 4.13 0.039 23. CR ( 3)Mg 8 /279. BD*( 2) C 5 - C 6 0.20 1.91 0.019 24. CR ( 4)Mg 8 /276. BD*( 1) C 4 - C 5 0.12 2.44 0.015 24. CR ( 4)Mg 8 /278. BD*( 1) C 5 - C 6 0.12 2.44 0.015 25. CR ( 5)Mg 8 /276. BD*( 1) C 4 - C 5 0.08 2.42 0.012 25. CR ( 5)Mg 8 /278. BD*( 1) C 5 - C 6 0.08 2.42 0.012 41. LP*( 1)Mg 8 /121. RY*( 7) C 4 0.09 2.40 0.029 41. LP*( 1)Mg 8 /122. RY*( 8) C 4 0.06 1.72 0.019 41. LP*( 1)Mg 8 /137. RY*( 1) C 5 0.49 1.02 0.044 41. LP*( 1)Mg 8 /139. RY*( 3) C 5 1.01 0.95 0.062 41. LP*( 1)Mg 8 /144. RY*( 8) C 5 0.07 1.49 0.021 41. LP*( 1)Mg 8 /146. RY*( 10) C 5 1.09 1.14 0.070 41. LP*( 1)Mg 8 /155. RY*( 19) C 5 0.08 2.05 0.026 41. LP*( 1)Mg 8 /165. RY*( 7) C 6 0.09 2.40 0.029 41. LP*( 1)Mg 8 /166. RY*( 8) C 6 0.06 1.72 0.019 41. LP*( 1)Mg 8 /181. RY*( 1) H 7 0.06 1.15 0.017 41. LP*( 1)Mg 8 /247. RY*( 1) H 10 0.06 1.15 0.017 41. LP*( 1)Mg 8 /276. BD*( 1) C 4 - C 5 0.46 0.60 0.032 41. LP*( 1)Mg 8 /277. BD*( 1) C 4 - H 10 0.24 0.48 0.021 41. LP*( 1)Mg 8 /278. BD*( 1) C 5 - C 6 0.46 0.60 0.032 41. LP*( 1)Mg 8 /280. BD*( 1) C 6 - H 7 0.24 0.48 0.021 42. LP*( 2)Mg 8 /119. RY*( 5) C 4 0.16 1.72 0.058 42. LP*( 2)Mg 8 /121. RY*( 7) C 4 0.09 2.18 0.049 42. LP*( 2)Mg 8 /139. RY*( 3) C 5 0.21 0.73 0.044 42. LP*( 2)Mg 8 /142. RY*( 6) C 5 0.09 1.63 0.042 42. LP*( 2)Mg 8 /146. RY*( 10) C 5 0.10 0.92 0.034 42. LP*( 2)Mg 8 /158. RY*( 22) C 5 0.06 20.17 0.126 42. LP*( 2)Mg 8 /163. RY*( 5) C 6 0.16 1.72 0.058 42. LP*( 2)Mg 8 /165. RY*( 7) C 6 0.09 2.18 0.049 42. LP*( 2)Mg 8 /269. BD*( 1) C 1 - C 6 0.11 0.40 0.022 42. LP*( 2)Mg 8 /273. BD*( 1) C 3 - C 4 0.11 0.40 0.022 42. LP*( 2)Mg 8 /276. BD*( 1) C 4 - C 5 0.09 0.39 0.020 42. LP*( 2)Mg 8 /277. BD*( 1) C 4 - H 10 0.16 0.26 0.021 42. LP*( 2)Mg 8 /278. BD*( 1) C 5 - C 6 0.09 0.39 0.020 42. LP*( 2)Mg 8 /280. BD*( 1) C 6 - H 7 0.16 0.26 0.021 within unit 2 21. CR ( 1)Mg 8 / 41. LP*( 1)Mg 8 0.67 46.31 0.176 22. CR ( 2)Mg 8 / 41. LP*( 1)Mg 8 4.78 3.52 0.130 41. LP*( 1)Mg 8 / 42. LP*( 2)Mg 8 0.66 0.22 0.021 41. LP*( 1)Mg 8 /190. RY*( 5)Mg 8 2.18 0.49 0.065 41. LP*( 1)Mg 8 /191. RY*( 6)Mg 8 6.63 2.40 0.251 41. LP*( 1)Mg 8 /193. RY*( 8)Mg 8 2.56 1.20 0.110 41. LP*( 1)Mg 8 /194. RY*( 9)Mg 8 2.20 1.37 0.109 41. LP*( 1)Mg 8 /196. RY*( 11)Mg 8 0.96 0.72 0.053 41. LP*( 1)Mg 8 /197. RY*( 12)Mg 8 4.37 1.24 0.147 41. LP*( 1)Mg 8 /199. RY*( 14)Mg 8 3.89 2.67 0.203 41. LP*( 1)Mg 8 /204. RY*( 19)Mg 8 3.27 99.73 1.137 41. LP*( 1)Mg 8 /206. RY*( 21)Mg 8 5.10 1.49 0.173 42. LP*( 2)Mg 8 /187. RY*( 2)Mg 8 1.61 0.71 0.118 from unit 2 to unit 3 22. CR ( 2)Mg 8 /214. RY*( 3)Br 9 0.08 4.10 0.016 41. LP*( 1)Mg 8 /212. RY*( 1)Br 9 0.09 0.73 0.016 41. LP*( 1)Mg 8 /214. RY*( 3)Br 9 2.90 0.58 0.081 41. LP*( 1)Mg 8 /215. RY*( 4)Br 9 0.40 0.72 0.034 41. LP*( 1)Mg 8 /228. RY*( 17)Br 9 0.15 0.68 0.020 41. LP*( 1)Mg 8 /230. RY*( 19)Br 9 0.06 12.07 0.053 42. LP*( 2)Mg 8 /212. RY*( 1)Br 9 0.26 0.51 0.041 42. LP*( 2)Mg 8 /214. RY*( 3)Br 9 0.53 0.36 0.048 42. LP*( 2)Mg 8 /215. RY*( 4)Br 9 0.07 0.50 0.021 42. LP*( 2)Mg 8 /217. RY*( 6)Br 9 0.41 19.26 0.313 42. LP*( 2)Mg 8 /227. RY*( 16)Br 9 0.18 67.30 0.392 42. LP*( 2)Mg 8 /229. RY*( 18)Br 9 0.07 2.97 0.051 42. LP*( 2)Mg 8 /230. RY*( 19)Br 9 0.21 11.85 0.176 42. LP*( 2)Mg 8 /231. RY*( 20)Br 9 0.08 283.86 0.547 42. LP*( 2)Mg 8 /244. RY*( 33)Br 9 0.08 988.32 0.997 42. LP*( 2)Mg 8 /245. RY*( 34)Br 9 0.15 2.01 0.060 42. LP*( 2)Mg 8 /246. RY*( 35)Br 9 0.06 5.84 0.065 from unit 3 to unit 1 46. LP ( 2)Br 9 /140. RY*( 4) C 5 0.06 0.79 0.006 47. LP ( 3)Br 9 /138. RY*( 2) C 5 0.08 1.30 0.009 48. LP ( 4)Br 9 /122. RY*( 8) C 4 0.07 2.19 0.012 48. LP ( 4)Br 9 /137. RY*( 1) C 5 1.57 1.48 0.046 48. LP ( 4)Br 9 /139. RY*( 3) C 5 1.17 1.41 0.039 48. LP ( 4)Br 9 /146. RY*( 10) C 5 0.37 1.61 0.023 48. LP ( 4)Br 9 /155. RY*( 19) C 5 0.06 2.52 0.012 48. LP ( 4)Br 9 /166. RY*( 8) C 6 0.07 2.19 0.012 48. LP ( 4)Br 9 /181. RY*( 1) H 7 0.06 1.61 0.009 48. LP ( 4)Br 9 /247. RY*( 1) H 10 0.06 1.61 0.009 from unit 3 to unit 2 26. CR ( 1)Br 9 / 41. LP*( 1)Mg 8 0.11 480.86 0.232 26. CR ( 1)Br 9 / 42. LP*( 2)Mg 8 0.68 481.08 0.527 26. CR ( 1)Br 9 /187. RY*( 2)Mg 8 0.06 481.79 0.156 27. CR ( 2)Br 9 / 41. LP*( 1)Mg 8 0.64 60.74 0.197 27. CR ( 2)Br 9 / 42. LP*( 2)Mg 8 3.89 60.96 0.449 27. CR ( 2)Br 9 /187. RY*( 2)Mg 8 0.35 61.68 0.131 28. CR ( 3)Br 9 / 41. LP*( 1)Mg 8 2.66 11.58 0.175 28. CR ( 3)Br 9 / 42. LP*( 2)Mg 8 15.74 11.80 0.398 28. CR ( 3)Br 9 /187. RY*( 2)Mg 8 1.47 12.51 0.121 30. CR ( 5)Br 9 / 43. LP*( 3)Mg 8 0.12 6.67 0.026 32. CR ( 7)Br 9 / 44. LP*( 4)Mg 8 0.12 6.69 0.026 34. CR ( 9)Br 9 / 41. LP*( 1)Mg 8 0.43 6.61 0.053 34. CR ( 9)Br 9 / 42. LP*( 2)Mg 8 0.66 6.83 0.062 34. CR ( 9)Br 9 /187. RY*( 2)Mg 8 0.08 7.55 0.022 45. LP ( 1)Br 9 / 41. LP*( 1)Mg 8 3.77 0.99 0.061 45. LP ( 1)Br 9 / 42. LP*( 2)Mg 8 23.76 1.21 0.156 45. LP ( 1)Br 9 /187. RY*( 2)Mg 8 2.71 1.92 0.065 46. LP ( 2)Br 9 / 43. LP*( 3)Mg 8 8.82 0.30 0.046 46. LP ( 2)Br 9 /186. RY*( 1)Mg 8 0.80 0.97 0.025 46. LP ( 2)Br 9 /205. RY*( 20)Mg 8 0.13 1.02 0.010 47. LP ( 3)Br 9 / 44. LP*( 4)Mg 8 9.40 0.32 0.049 47. LP ( 3)Br 9 /188. RY*( 3)Mg 8 0.16 0.70 0.010 47. LP ( 3)Br 9 /192. RY*( 7)Mg 8 0.24 1.29 0.016 47. LP ( 3)Br 9 /195. RY*( 10)Mg 8 0.06 0.91 0.007 47. LP ( 3)Br 9 /209. RY*( 24)Mg 8 0.12 1.16 0.010 48. LP ( 4)Br 9 / 41. LP*( 1)Mg 8 59.06 0.46 0.154 48. LP ( 4)Br 9 / 42. LP*( 2)Mg 8 52.46 0.68 0.174 48. LP ( 4)Br 9 /187. RY*( 2)Mg 8 0.14 1.40 0.013 48. LP ( 4)Br 9 /190. RY*( 5)Mg 8 0.77 0.96 0.026 48. LP ( 4)Br 9 /191. RY*( 6)Mg 8 4.29 2.86 0.105 48. LP ( 4)Br 9 /193. RY*( 8)Mg 8 0.76 1.66 0.034 48. LP ( 4)Br 9 /194. RY*( 9)Mg 8 1.47 1.84 0.049 48. LP ( 4)Br 9 /196. RY*( 11)Mg 8 0.17 1.19 0.013 48. LP ( 4)Br 9 /197. RY*( 12)Mg 8 2.78 1.71 0.065 48. LP ( 4)Br 9 /199. RY*( 14)Mg 8 1.99 3.14 0.075 48. LP ( 4)Br 9 /201. RY*( 16)Mg 8 0.13 5.96 0.027 48. LP ( 4)Br 9 /204. RY*( 19)Mg 8 2.26 100.19 0.452 48. LP ( 4)Br 9 /206. RY*( 21)Mg 8 2.21 1.95 0.062 48. LP ( 4)Br 9 /208. RY*( 23)Mg 8 0.22 1.43 0.017 within unit 3 48. LP ( 4)Br 9 /214. RY*( 3)Br 9 2.55 1.04 0.049 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H5) 1. BD ( 1) C 1 - C 2 1.97921 -0.69852 269(g),271(g),275(v),280(v) 159(v),94(v),93(v),272(g) 270(g),160(v) 2. BD ( 2) C 1 - C 2 1.65865 -0.25168 279(v),274(v),95(v) 3. BD ( 1) C 1 - C 6 1.97871 -0.69862 278(g),267(g),272(v),72(v) 71(v),270(g),280(g),137(v) 42(r),138(v),41(r) 4. BD ( 1) C 1 - H 13 1.97811 -0.51496 278(v),271(v),71(v),159(v) 160(v),269(g),280(v),267(g) 190(r) 5. BD ( 1) C 2 - C 3 1.97921 -0.69852 273(g),267(g),270(v),277(v) 115(v),50(v),49(v),272(g) 275(g),116(v) 6. BD ( 1) C 2 - H 12 1.97939 -0.51708 269(v),273(v),49(v),93(v) 267(g),271(g) 7. BD ( 1) C 3 - C 4 1.97871 -0.69862 276(g),271(g),272(v),72(v) 71(v),275(g),277(g),137(v) 42(r),138(v),41(r) 8. BD ( 2) C 3 - C 4 1.66645 -0.25140 268(v),279(v),73(v),140(v) 43(r) 9. BD ( 1) C 3 - H 11 1.97811 -0.51496 276(v),267(v),71(v),115(v) 116(v),273(g),277(v),271(g) 190(r) 10. BD ( 1) C 4 - C 5 1.97784 -0.69771 280(v),273(g),275(v),42(r) 278(g),41(r),93(v),94(v) 160(v),277(g),159(v),44(r) 191(r),187(r),199(r) 11. BD ( 1) C 4 - H 10 1.97841 -0.51192 271(v),278(v),93(v),137(v) 276(g),138(v),275(v),42(r) 41(r),44(r) 12. BD ( 1) C 5 - C 6 1.97784 -0.69771 277(v),269(g),270(v),42(r) 276(g),41(r),49(v),50(v) 116(v),280(g),115(v),44(r) 191(r),187(r),199(r) 13. BD ( 2) C 5 - C 6 1.65288 -0.24557 268(v),274(v),43(r),117(v) 51(v),186(r),200(r) 14. BD ( 1) C 6 - H 7 1.97841 -0.51192 267(v),276(v),49(v),137(v) 278(g),138(v),270(v),42(r) 41(r),44(r) 15. CR ( 1) C 1 1.99913 -10.02902 72(v),160(v),278(v),271(v) 16. CR ( 1) C 2 1.99915 -10.03084 50(v),94(v),269(v),273(v) 17. CR ( 1) C 3 1.99913 -10.02902 72(v),116(v),276(v),267(v) 18. CR ( 1) C 4 1.99917 -10.03084 94(v),138(v),271(v),278(v) 42(r) 19. CR ( 1) C 5 1.99900 -10.01673 42(r),116(v),160(v),41(r) 269(v),273(v),187(r) 20. CR ( 1) C 6 1.99917 -10.03084 50(v),138(v),267(v),276(v) 42(r) 40. LP ( 1) C 5 1.67389 -0.29561 41(r),42(r),269(v),273(v) 191(r),206(r),199(r),277(v) 280(v),204(r),115(v),159(v) 197(r),194(r),193(r),190(r) 212(r),214(r),139(g),146(g) 116(v),160(v),196(r),208(r) 215(r),228(r) 49. RY*( 1) C 1 0.00741 1.17108 50. RY*( 2) C 1 0.00216 1.36358 51. RY*( 3) C 1 0.00110 0.41739 52. RY*( 4) C 1 0.00107 1.41222 53. RY*( 5) C 1 0.00062 1.70198 54. RY*( 6) C 1 0.00037 2.94007 55. RY*( 7) C 1 0.00015 1.59427 56. RY*( 8) C 1 0.00011 1.58447 57. RY*( 9) C 1 0.00007 2.46287 58. RY*( 10) C 1 0.00007 2.25909 59. RY*( 11) C 1 0.00003 2.07734 60. RY*( 12) C 1 0.00002 1.91830 61. RY*( 13) C 1 0.00000 1.94372 62. RY*( 14) C 1 0.00000 1.83722 63. RY*( 15) C 1 0.00000 20.34324 64. RY*( 16) C 1 0.00000 1.98841 65. RY*( 17) C 1 0.00001 2.57060 66. RY*( 18) C 1 0.00000 2.92550 67. RY*( 19) C 1 0.00001 2.54771 68. RY*( 20) C 1 0.00000 3.31917 69. RY*( 21) C 1 0.00000 0.43105 70. RY*( 22) C 1 0.00000 2.78214 71. RY*( 1) C 2 0.00665 1.26287 72. RY*( 2) C 2 0.00214 1.39944 73. RY*( 3) C 2 0.00114 0.40029 74. RY*( 4) C 2 0.00079 1.40367 75. RY*( 5) C 2 0.00059 1.60653 76. RY*( 6) C 2 0.00037 2.99591 77. RY*( 7) C 2 0.00015 1.87266 78. RY*( 8) C 2 0.00011 2.85894 79. RY*( 9) C 2 0.00007 2.26675 80. RY*( 10) C 2 0.00005 1.44883 81. RY*( 11) C 2 0.00003 2.81643 82. RY*( 12) C 2 0.00000 3.38177 83. RY*( 13) C 2 0.00000 19.39012 84. RY*( 14) C 2 0.00000 1.47936 85. RY*( 15) C 2 0.00000 1.37446 86. RY*( 16) C 2 0.00000 2.87133 87. RY*( 17) C 2 0.00000 2.15485 88. RY*( 18) C 2 0.00001 3.11357 89. RY*( 19) C 2 0.00000 0.41242 90. RY*( 20) C 2 0.00000 3.33969 91. RY*( 21) C 2 0.00000 2.79266 92. RY*( 22) C 2 0.00000 1.07055 93. RY*( 1) C 3 0.00741 1.17108 94. RY*( 2) C 3 0.00216 1.36358 95. RY*( 3) C 3 0.00114 0.45083 96. RY*( 4) C 3 0.00107 1.41222 97. RY*( 5) C 3 0.00062 1.70198 98. RY*( 6) C 3 0.00036 2.90638 99. RY*( 7) C 3 0.00015 1.59427 100. RY*( 8) C 3 0.00011 1.58447 101. RY*( 9) C 3 0.00007 2.46287 102. RY*( 10) C 3 0.00007 2.25909 103. RY*( 11) C 3 0.00003 2.07734 104. RY*( 12) C 3 0.00002 1.91830 105. RY*( 13) C 3 0.00000 2.03695 106. RY*( 14) C 3 0.00000 1.74684 107. RY*( 15) C 3 0.00000 20.34324 108. RY*( 16) C 3 0.00000 1.98790 109. RY*( 17) C 3 0.00001 2.57060 110. RY*( 18) C 3 0.00000 2.92550 111. RY*( 19) C 3 0.00001 2.54771 112. RY*( 20) C 3 0.00000 3.31917 113. RY*( 21) C 3 0.00000 0.43115 114. RY*( 22) C 3 0.00000 2.77963 115. RY*( 1) C 4 0.00798 1.10651 116. RY*( 2) C 4 0.00287 1.25202 117. RY*( 3) C 4 0.00109 0.51762 118. RY*( 4) C 4 0.00100 1.19820 119. RY*( 5) C 4 0.00072 1.88658 120. RY*( 6) C 4 0.00038 2.76745 121. RY*( 7) C 4 0.00018 2.35511 122. RY*( 8) C 4 0.00016 1.67491 123. RY*( 9) C 4 0.00005 1.70066 124. RY*( 10) C 4 0.00005 2.43557 125. RY*( 11) C 4 0.00003 1.10023 126. RY*( 12) C 4 0.00002 2.48670 127. RY*( 13) C 4 0.00002 1.56449 128. RY*( 14) C 4 0.00000 2.71296 129. RY*( 15) C 4 0.00001 2.68658 130. RY*( 16) C 4 0.00000 1.92713 131. RY*( 17) C 4 0.00001 2.94567 132. RY*( 18) C 4 0.00000 0.55117 133. RY*( 19) C 4 0.00000 2.21500 134. RY*( 20) C 4 0.00001 3.19060 135. RY*( 21) C 4 0.00000 2.74798 136. RY*( 22) C 4 0.00000 20.75245 137. RY*( 1) C 5 0.00733 0.96915 138. RY*( 2) C 5 0.00216 1.00976 139. RY*( 3) C 5 0.00162 0.90293 140. RY*( 4) C 5 0.00108 0.50189 141. RY*( 5) C 5 0.00046 1.60824 142. RY*( 6) C 5 0.00046 1.79890 143. RY*( 7) C 5 0.00037 2.97273 144. RY*( 8) C 5 0.00012 1.44529 145. RY*( 9) C 5 0.00007 3.24525 146. RY*( 10) C 5 0.00008 1.09365 147. RY*( 11) C 5 0.00004 2.96911 148. RY*( 12) C 5 0.00002 1.40945 149. RY*( 13) C 5 0.00001 1.15904 150. RY*( 14) C 5 0.00001 2.54372 151. RY*( 15) C 5 0.00002 5.26356 152. RY*( 16) C 5 0.00000 2.77469 153. RY*( 17) C 5 0.00000 0.60005 154. RY*( 18) C 5 0.00000 1.51278 155. RY*( 19) C 5 0.00001 2.00640 156. RY*( 20) C 5 0.00000 3.50161 157. RY*( 21) C 5 0.00000 2.76982 158. RY*( 22) C 5 0.00000 20.34073 159. RY*( 1) C 6 0.00798 1.10651 160. RY*( 2) C 6 0.00287 1.25202 161. RY*( 3) C 6 0.00118 0.58140 162. RY*( 4) C 6 0.00100 1.19820 163. RY*( 5) C 6 0.00072 1.88658 164. RY*( 6) C 6 0.00035 2.70327 165. RY*( 7) C 6 0.00018 2.35511 166. RY*( 8) C 6 0.00016 1.67491 167. RY*( 9) C 6 0.00005 1.74224 168. RY*( 10) C 6 0.00005 2.39400 169. RY*( 11) C 6 0.00003 1.09964 170. RY*( 12) C 6 0.00002 2.47696 171. RY*( 13) C 6 0.00002 1.57422 172. RY*( 14) C 6 0.00000 2.47917 173. RY*( 15) C 6 0.00001 2.73111 174. RY*( 16) C 6 0.00000 1.91654 175. RY*( 17) C 6 0.00001 3.02057 176. RY*( 18) C 6 0.00000 0.79674 177. RY*( 19) C 6 0.00000 2.25946 178. RY*( 20) C 6 0.00001 3.04601 179. RY*( 21) C 6 0.00000 2.74699 180. RY*( 22) C 6 0.00000 20.73315 181. RY*( 1) H 7 0.00046 1.10141 182. RY*( 2) H 7 0.00022 1.89074 183. RY*( 3) H 7 0.00019 2.22608 184. RY*( 4) H 7 0.00008 2.46434 185. RY*( 5) H 7 0.00003 2.67094 247. RY*( 1) H 10 0.00046 1.10141 248. RY*( 2) H 10 0.00022 1.89074 249. RY*( 3) H 10 0.00019 2.22608 250. RY*( 4) H 10 0.00008 2.46434 251. RY*( 5) H 10 0.00003 2.67094 252. RY*( 1) H 11 0.00057 1.10599 253. RY*( 2) H 11 0.00020 1.91436 254. RY*( 3) H 11 0.00017 2.15474 255. RY*( 4) H 11 0.00006 2.54247 256. RY*( 5) H 11 0.00004 2.67796 257. RY*( 1) H 12 0.00047 1.11792 258. RY*( 2) H 12 0.00020 1.91395 259. RY*( 3) H 12 0.00017 2.15945 260. RY*( 4) H 12 0.00005 2.54712 261. RY*( 5) H 12 0.00004 2.63370 262. RY*( 1) H 13 0.00057 1.10599 263. RY*( 2) H 13 0.00020 1.91436 264. RY*( 3) H 13 0.00017 2.15474 265. RY*( 4) H 13 0.00006 2.54247 266. RY*( 5) H 13 0.00004 2.67796 267. BD*( 1) C 1 - C 2 0.01678 0.57190 268. BD*( 2) C 1 - C 2 0.33102 0.02955 274(v),279(v),73(g),51(g) 69(g),89(g) 269. BD*( 1) C 1 - C 6 0.02481 0.56900 270. BD*( 1) C 1 - H 13 0.01472 0.43313 271. BD*( 1) C 2 - C 3 0.01678 0.57190 272. BD*( 1) C 2 - H 12 0.01443 0.43328 273. BD*( 1) C 3 - C 4 0.02481 0.56900 274. BD*( 2) C 3 - C 4 0.32862 0.02940 268(v),279(v),95(g),117(g) 113(g),43(r) 275. BD*( 1) C 3 - H 11 0.01472 0.43313 276. BD*( 1) C 4 - C 5 0.01737 0.55703 277. BD*( 1) C 4 - H 10 0.01895 0.43186 278. BD*( 1) C 5 - C 6 0.01737 0.55703 279. BD*( 2) C 5 - C 6 0.33433 0.03044 268(v),274(v),43(r),161(g) 140(g),117(v),176(g),186(r) 205(r) 280. BD*( 1) C 6 - H 7 0.01895 0.43186 ------------------------------- Total Lewis 40.41056 ( 96.9292%) Valence non-Lewis 1.19368 ( 2.8632%) Rydberg non-Lewis 0.08657 ( 0.2076%) ------------------------------- Total unit 1 41.69080 (100.0000%) Charge unit 1 -0.69080 Molecular unit 2 (Mg) 21. CR ( 1)Mg 8 2.00000 -46.35685 41(g),276(r),278(r) 22. CR ( 2)Mg 8 1.99915 -3.57165 41(g),276(r),278(r),137(r) 214(r),139(r),277(r),280(r) 23. CR ( 3)Mg 8 1.99970 -1.87779 279(r) 24. CR ( 4)Mg 8 1.99968 -1.87832 276(r),278(r) 25. CR ( 5)Mg 8 1.99912 -1.86465 276(r),278(r) 41. LP*( 1)Mg 8 0.40258 -0.04795 191(g),206(g),197(g),199(g) 204(g),214(r),193(g),194(g) 190(g),146(r),139(r),196(g) 42(g),137(r),276(r),278(r) 215(r),277(r),280(r),228(r) 212(r),121(r),165(r),155(r) 144(r),181(r),247(r),230(r) 122(r),166(r) 42. LP*( 2)Mg 8 0.12839 0.17091 187(g),214(r),217(r),212(r) 230(r),139(r),227(r),119(r) 163(r),245(r),277(r),280(r) 146(r),269(r),273(r),121(r) 165(r),142(r),231(r),276(r) 278(r),244(r),229(r),215(r) 158(r),246(r) 43. LP*( 3)Mg 8 0.05809 0.00946 44. LP*( 4)Mg 8 0.04766 0.03479 186. RY*( 1)Mg 8 0.00327 0.67829 187. RY*( 2)Mg 8 0.00270 0.88383 188. RY*( 3)Mg 8 0.00059 0.41161 189. RY*( 4)Mg 8 0.00029 0.18619 190. RY*( 5)Mg 8 0.00023 0.44467 191. RY*( 6)Mg 8 0.00016 2.34898 192. RY*( 7)Mg 8 0.00015 0.99916 193. RY*( 8)Mg 8 0.00005 1.14998 194. RY*( 9)Mg 8 0.00006 1.32437 195. RY*( 10)Mg 8 0.00003 0.62095 196. RY*( 11)Mg 8 0.00003 0.67598 197. RY*( 12)Mg 8 0.00001 1.19674 198. RY*( 13)Mg 8 0.00000 4.83147 199. RY*( 14)Mg 8 0.00000 2.62480 200. RY*( 15)Mg 8 0.00000 0.34449 201. RY*( 16)Mg 8 0.00000 5.44428 202. RY*( 17)Mg 8 0.00001 0.56523 203. RY*( 18)Mg 8 0.00001 0.98455 204. RY*( 19)Mg 8 0.00000 99.68133 205. RY*( 20)Mg 8 0.00001 0.73727 206. RY*( 21)Mg 8 0.00000 1.44181 207. RY*( 22)Mg 8 0.00000 0.75397 208. RY*( 23)Mg 8 0.00000 0.92001 209. RY*( 24)Mg 8 0.00001 0.87446 210. RY*( 25)Mg 8 0.00000 1.03958 211. RY*( 26)Mg 8 0.00000 4.83069 ------------------------------- Total Lewis 9.99765 ( 93.9452%) Valence non-Lewis 0.63672 ( 5.9831%) Rydberg non-Lewis 0.00763 ( 0.0717%) ------------------------------- Total unit 2 10.64200 (100.0000%) Charge unit 2 1.35800 Molecular unit 3 (Br) 26. CR ( 1)Br 9 2.00000 -480.90671 42(r),41(r),187(r) 27. CR ( 2)Br 9 2.00000 -60.79281 42(r),41(r),187(r) 28. CR ( 3)Br 9 1.99976 -11.62588 42(r),41(r),187(r) 29. CR ( 4)Br 9 2.00000 -56.06811 30. CR ( 5)Br 9 1.99999 -6.65920 43(r) 31. CR ( 6)Br 9 2.00000 -56.06813 32. CR ( 7)Br 9 1.99999 -6.65925 44(r) 33. CR ( 8)Br 9 2.00000 -56.06913 34. CR ( 9)Br 9 1.99991 -6.66273 42(r),41(r),187(r) 35. CR ( 10)Br 9 1.99999 -2.58947 36. CR ( 11)Br 9 1.99997 -2.59266 37. CR ( 12)Br 9 1.99996 -2.59270 38. CR ( 13)Br 9 1.99999 -2.58947 39. CR ( 14)Br 9 1.99994 -2.59388 45. LP ( 1)Br 9 1.98885 -1.03410 42(r),41(r),187(r) 46. LP ( 2)Br 9 1.95652 -0.28699 43(r),186(r),205(r),140(r) 47. LP ( 3)Br 9 1.95493 -0.28710 44(r),192(r),188(r),209(r) 138(r),195(r) 48. LP ( 4)Br 9 1.76639 -0.51203 41(r),42(r),191(r),197(r) 214(g),204(r),206(r),199(r) 137(r),194(r),139(r),190(r) 193(r),146(r),208(r),196(r) 187(r),201(r),122(r),166(r) 155(r),181(r),247(r) 212. RY*( 1)Br 9 0.00068 0.68495 213. RY*( 2)Br 9 0.00012 0.84589 214. RY*( 3)Br 9 0.00009 0.52832 215. RY*( 4)Br 9 0.00004 0.67161 216. RY*( 5)Br 9 0.00002 0.61026 217. RY*( 6)Br 9 0.00000 19.43456 218. RY*( 7)Br 9 0.00000 0.72583 219. RY*( 8)Br 9 0.00000 2.76734 220. RY*( 9)Br 9 0.00000 12.00087 221. RY*( 10)Br 9 0.00000 284.04141 222. RY*( 11)Br 9 0.00001 0.68348 223. RY*( 12)Br 9 0.00000 0.61929 224. RY*( 13)Br 9 0.00000 2.64302 225. RY*( 14)Br 9 0.00000 11.98638 226. RY*( 15)Br 9 0.00000 284.03711 227. RY*( 16)Br 9 0.00000 67.47499 228. RY*( 17)Br 9 0.00000 0.63509 229. RY*( 18)Br 9 0.00000 3.14585 230. RY*( 19)Br 9 0.00000 12.01940 231. RY*( 20)Br 9 0.00000 284.03179 232. RY*( 21)Br 9 0.00000 0.35204 233. RY*( 22)Br 9 0.00000 2.05053 234. RY*( 23)Br 9 0.00000 5.98229 235. RY*( 24)Br 9 0.00000 0.39237 236. RY*( 25)Br 9 0.00000 1.84186 237. RY*( 26)Br 9 0.00000 5.92785 238. RY*( 27)Br 9 0.00001 0.49692 239. RY*( 28)Br 9 0.00000 2.15196 240. RY*( 29)Br 9 0.00000 5.98741 241. RY*( 30)Br 9 0.00000 0.35663 242. RY*( 31)Br 9 0.00000 2.05390 243. RY*( 32)Br 9 0.00000 5.98261 244. RY*( 33)Br 9 0.00000 988.48916 245. RY*( 34)Br 9 0.00000 2.17808 246. RY*( 35)Br 9 0.00000 6.01591 ------------------------------- Total Lewis 35.66620 ( 99.9972%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00099 ( 0.0028%) ------------------------------- Total unit 3 35.66719 (100.0000%) Charge unit 3 -0.66719 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-311+G(2d,p)\C6H5Br1Mg1\CESCHWARZ\31-J ul-2019\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=C onnectivity\\C6H5MgBr\\0,1\C\C,1,1.390645303\C,2,1.390645303,1,119.560 7463\C,3,1.392906293,2,119.9789101,1,0.,0\C,4,1.405960117,3,121.971607 2,2,0.,0\C,5,1.405960117,4,116.538219,3,0.,0\H,6,1.086875953,5,120.392 708,4,180.,0\Mg,5,2.072209,4,121.7308905,3,180.,0\Br,8,2.3526,4,156.95 96925,3,180.,0\H,4,1.086875953,3,117.6356848,2,180.,0\H,3,1.084531124, 2,119.992532,1,180.,0\H,2,1.083968,1,120.2196269,6,180.,0\H,1,1.084531 124,2,119.992532,3,180.,0\\Version=EM64L-G09RevD.01\State=1-A1\HF=-300 6.0296644\RMSD=5.985e-09\Dipole=-0.7461128,0.,0.4345902\Quadrupole=-2. 8091171,0.0831197,2.7259974,0.,4.8795627,0.\PG=C02V [C2(H1C1C1Mg1Br1), SGV(C4H4)]\\@ In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 0 hours 2 minutes 38.6 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 31 18:22:55 2019.