Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/401937/Gau-7912.inp" -scrdir="/scratch/webmo-13362/401937/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7913. 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. 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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; ------- C2H4Br2 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Br 1 B1 C 1 B2 2 A1 Br 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 H 3 B5 1 A4 2 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.98888 B2 1.5035 B3 1.98888 B4 1.08469 B5 1.08469 B6 1.08469 B7 1.08469 A1 108.83762 A2 108.83762 A3 112.74089 A4 112.74089 A5 105.76831 A6 105.76831 D1 180. D2 -62.97842 D3 62.97842 D4 121.38243 D5 -121.38243 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 35 0 0.000000 0.000000 1.988882 3 6 0 1.422968 0.000000 -0.485461 4 35 0 1.422968 0.000000 -2.474343 5 1 0 1.966562 0.891165 -0.190698 6 1 0 1.966562 -0.891165 -0.190698 7 1 0 -0.543594 -0.891165 -0.294763 8 1 0 -0.543594 0.891165 -0.294763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Br 1.988882 0.000000 3 C 1.503499 2.854332 0.000000 4 Br 2.854332 4.684572 1.988882 0.000000 5 H 2.167466 3.067917 1.084691 2.510917 0.000000 6 H 2.167466 3.067917 1.084691 2.510917 1.782330 7 H 1.084691 2.510917 2.167466 3.067917 3.080327 8 H 1.084691 2.510917 2.167466 3.067917 2.512313 6 7 8 6 H 0.000000 7 H 2.512313 0.000000 8 H 3.080327 1.782330 0.000000 Stoichiometry C2H4Br2 Framework group C2H[SGH(C2Br2),X(H4)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495758 0.565112 0.000000 2 35 0 -0.495758 2.289220 0.000000 3 6 0 -0.495758 -0.565112 0.000000 4 35 0 0.495758 -2.289220 0.000000 5 1 0 -1.113933 -0.580588 0.891165 6 1 0 -1.113933 -0.580588 -0.891165 7 1 0 1.113933 0.580588 -0.891165 8 1 0 1.113933 0.580588 0.891165 --------------------------------------------------------------------- Rotational constants (GHZ): 28.3888786 0.5779292 0.5704927 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 0.4397000000D+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 **** 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 0.4397000000D+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 **** 5 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 **** 6 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 **** 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 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 68 symmetry adapted cartesian basis functions of AG symmetry. There are 30 symmetry adapted cartesian basis functions of BG symmetry. There are 30 symmetry adapted cartesian basis functions of AU symmetry. There are 68 symmetry adapted cartesian basis functions of BU symmetry. There are 62 symmetry adapted basis functions of AG symmetry. There are 30 symmetry adapted basis functions of BG symmetry. There are 30 symmetry adapted basis functions of AU symmetry. There are 62 symmetry adapted basis functions of BU symmetry. 184 basis functions, 316 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 413.2429473888 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 184 RedAO= T EigKep= 1.57D-04 NBF= 62 30 30 62 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 62 30 30 62 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (BG) (AG) (AU) Virtual (BU) (AG) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (BU) (AU) (AG) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (BU) (BG) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AU) (AG) (AG) (BG) (AU) (BG) (BU) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (AU) (AG) (AU) (BU) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AU) (BG) (AG) (BU) (BU) (BG) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. 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) = -5226.93840729 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0011 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (BG) (AG) (AU) Virtual (BU) (AG) (AG) (BU) (AU) (BU) (AG) (AG) (BG) (BG) (BU) (AG) (BU) (AU) (BU) (AG) (AG) (AU) (BU) (BG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AU) (AG) (AG) (BG) (AU) (BG) (BU) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AU) (BG) (AG) (BU) (BU) (BG) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -482.82141-482.82141 -62.47580 -62.47579 -56.29563 Alpha occ. eigenvalues -- -56.29563 -56.29171 -56.29171 -56.29160 -56.29160 Alpha occ. eigenvalues -- -10.25071 -10.25045 -8.69445 -8.69444 -6.52557 Alpha occ. eigenvalues -- -6.52556 -6.51301 -6.51301 -6.51265 -6.51265 Alpha occ. eigenvalues -- -2.63578 -2.63574 -2.63231 -2.63227 -2.63199 Alpha occ. eigenvalues -- -2.63198 -2.62202 -2.62201 -2.62201 -2.62201 Alpha occ. eigenvalues -- -0.85735 -0.79919 -0.72178 -0.63855 -0.51307 Alpha occ. eigenvalues -- -0.45154 -0.44149 -0.41837 -0.36796 -0.30095 Alpha occ. eigenvalues -- -0.29804 -0.29481 -0.29279 Alpha virt. eigenvalues -- -0.05298 -0.02455 0.00864 0.01821 0.02654 Alpha virt. eigenvalues -- 0.02877 0.05516 0.05774 0.06105 0.06814 Alpha virt. eigenvalues -- 0.07007 0.07152 0.08120 0.08681 0.10739 Alpha virt. eigenvalues -- 0.12429 0.14779 0.15039 0.15884 0.16975 Alpha virt. eigenvalues -- 0.20461 0.23665 0.28207 0.29981 0.31645 Alpha virt. eigenvalues -- 0.32304 0.32639 0.32908 0.33470 0.33816 Alpha virt. eigenvalues -- 0.35257 0.38316 0.39520 0.39790 0.41123 Alpha virt. eigenvalues -- 0.41170 0.41790 0.44634 0.47304 0.49060 Alpha virt. eigenvalues -- 0.49362 0.51191 0.57440 0.58953 0.60668 Alpha virt. eigenvalues -- 0.62487 0.66937 0.69403 0.72377 0.73255 Alpha virt. eigenvalues -- 0.78644 0.81616 0.84545 0.87105 0.87266 Alpha virt. eigenvalues -- 0.99469 1.03269 1.03668 1.14875 1.17990 Alpha virt. eigenvalues -- 1.22383 1.23344 1.31157 1.60298 1.61407 Alpha virt. eigenvalues -- 1.72608 1.75797 1.76807 1.81828 1.82045 Alpha virt. eigenvalues -- 1.82175 1.84548 1.84893 1.90752 1.91805 Alpha virt. eigenvalues -- 1.92170 1.95102 1.95817 1.97738 1.98585 Alpha virt. eigenvalues -- 2.03682 2.06299 2.11740 2.13365 2.18161 Alpha virt. eigenvalues -- 2.18881 2.24324 2.25965 2.27684 2.31928 Alpha virt. eigenvalues -- 2.42244 2.60984 2.70657 2.78037 2.78432 Alpha virt. eigenvalues -- 2.92638 3.02799 3.09517 3.17740 3.19407 Alpha virt. eigenvalues -- 3.26034 3.37945 3.38017 3.39917 3.48953 Alpha virt. eigenvalues -- 3.48986 3.69916 3.81334 4.15462 4.16611 Alpha virt. eigenvalues -- 4.38029 6.18172 6.19141 6.19221 6.21510 Alpha virt. eigenvalues -- 6.24655 6.25265 6.25630 6.30627 6.32092 Alpha virt. eigenvalues -- 6.33232 6.63533 6.85834 7.55211 7.55324 Alpha virt. eigenvalues -- 7.55613 7.57673 7.70335 7.71606 23.81809 Alpha virt. eigenvalues -- 23.85448 47.89842 48.03120 289.76048 289.76130 Alpha virt. eigenvalues -- 289.76357 289.78592 289.94633 289.960961020.68580 Alpha virt. eigenvalues -- 1020.85049 Molecular Orbital Coefficients: 1 2 3 4 5 (BU)--O (AG)--O (BU)--O (AG)--O (BU)--O Eigenvalues -- -482.82141-482.82141 -62.47580 -62.47579 -56.29563 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.00002 -0.00001 -0.00001 4 2PY 0.00000 0.00000 0.00002 0.00002 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.00003 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152 19D+1 0.00000 0.00411 153 19D-1 0.00000 0.00000 0.00420 154 19D+2 0.00000 0.00000 0.00000 0.00456 155 19D-2 0.00000 0.00000 0.00000 0.00000 0.00505 156 20D 0 0.00093 0.00000 0.00000 0.00000 0.00000 157 20D+1 0.00000 0.00083 0.00000 0.00000 0.00000 158 20D-1 0.00000 0.00000 0.00098 0.00000 0.00000 159 20D+2 0.00000 0.00000 0.00000 0.00111 0.00000 160 20D-2 0.00000 0.00000 0.00000 0.00000 0.00126 161 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S 0.00000 0.00002 0.00003 0.00000 0.00002 163 3S -0.00001 0.00001 0.00002 0.00000 -0.00004 164 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00002 0.00003 0.00000 0.00002 169 3S -0.00001 0.00001 0.00002 0.00000 -0.00004 170 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 -0.00001 -0.00001 0.00001 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 180 2S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3S 0.00000 0.00000 -0.00001 -0.00001 0.00001 182 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 20D 0 0.00096 157 20D+1 0.00000 0.00097 158 20D-1 0.00000 0.00000 0.00131 159 20D+2 0.00000 0.00000 0.00000 0.00144 160 20D-2 0.00000 0.00000 0.00000 0.00000 0.00160 161 5 H 1S 0.00000 0.00010 0.00010 0.00000 0.00010 162 2S 0.00003 0.00042 0.00043 -0.00002 0.00046 163 3S -0.00004 0.00016 0.00009 -0.00001 -0.00013 164 4PX 0.00000 0.00001 0.00002 0.00001 0.00002 165 4PY 0.00000 0.00000 0.00000 0.00000 0.00002 166 4PZ 0.00000 0.00000 0.00000 0.00000 0.00002 167 6 H 1S 0.00000 0.00010 0.00010 0.00000 0.00010 168 2S 0.00003 0.00042 0.00043 -0.00002 0.00046 169 3S -0.00004 0.00016 0.00009 -0.00001 -0.00013 170 4PX 0.00000 0.00001 0.00002 0.00001 0.00002 171 4PY 0.00000 0.00000 0.00000 0.00000 0.00002 172 4PZ 0.00000 0.00000 0.00000 0.00000 0.00002 173 7 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 174 2S 0.00001 0.00001 0.00005 -0.00006 0.00001 175 3S 0.00000 0.00002 -0.00001 -0.00008 0.00002 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00001 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 8 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 180 2S 0.00001 0.00001 0.00005 -0.00006 0.00001 181 3S 0.00000 0.00002 -0.00001 -0.00008 0.00002 182 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4PY 0.00000 0.00000 0.00000 0.00001 0.00000 184 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 5 H 1S 0.08345 162 2S 0.08254 0.16530 163 3S 0.01122 0.03513 0.02354 164 4PX 0.00000 0.00000 0.00000 0.00082 165 4PY 0.00000 0.00000 0.00000 0.00000 0.00025 166 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 6 H 1S -0.00001 -0.00070 -0.00233 0.00000 0.00000 168 2S -0.00070 -0.00524 -0.00914 0.00000 0.00000 169 3S -0.00233 -0.00914 -0.00760 0.00000 0.00000 170 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4PZ 0.00004 0.00033 -0.00014 0.00000 0.00000 173 7 H 1S 0.00000 0.00000 0.00026 0.00000 0.00000 174 2S 0.00000 0.00006 0.00143 0.00000 0.00000 175 3S 0.00026 0.00143 0.00314 0.00002 0.00000 176 4PX 0.00000 0.00000 0.00002 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00002 0.00000 0.00000 179 8 H 1S 0.00000 -0.00001 -0.00041 0.00000 0.00000 180 2S -0.00001 -0.00017 -0.00185 -0.00002 0.00000 181 3S -0.00041 -0.00185 -0.00317 -0.00009 -0.00001 182 4PX 0.00000 -0.00002 -0.00009 0.00000 0.00000 183 4PY 0.00000 0.00000 -0.00001 0.00000 0.00000 184 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 4PZ 0.00117 167 6 H 1S 0.00004 0.08345 168 2S 0.00033 0.08254 0.16530 169 3S -0.00014 0.01122 0.03513 0.02354 170 4PX 0.00000 0.00000 0.00000 0.00000 0.00082 171 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4PZ 0.00007 0.00000 0.00000 0.00000 0.00000 173 7 H 1S 0.00000 0.00000 -0.00001 -0.00041 0.00000 174 2S 0.00000 -0.00001 -0.00017 -0.00185 -0.00002 175 3S 0.00002 -0.00041 -0.00185 -0.00317 -0.00009 176 4PX 0.00000 0.00000 -0.00002 -0.00009 0.00000 177 4PY 0.00000 0.00000 0.00000 -0.00001 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 8 H 1S 0.00000 0.00000 0.00000 0.00026 0.00000 180 2S 0.00000 0.00000 0.00006 0.00143 0.00000 181 3S 0.00000 0.00026 0.00143 0.00314 0.00002 182 4PX 0.00000 0.00000 0.00000 0.00002 0.00000 183 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 171 172 173 174 175 171 4PY 0.00025 172 4PZ 0.00000 0.00117 173 7 H 1S 0.00000 0.00000 0.08345 174 2S 0.00000 0.00000 0.08254 0.16530 175 3S -0.00001 0.00000 0.01122 0.03513 0.02354 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 8 H 1S 0.00000 0.00000 -0.00001 -0.00070 -0.00233 180 2S 0.00000 0.00000 -0.00070 -0.00524 -0.00914 181 3S 0.00000 0.00002 -0.00233 -0.00914 -0.00760 182 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4PZ 0.00000 0.00000 0.00004 0.00033 -0.00014 176 177 178 179 180 176 4PX 0.00082 177 4PY 0.00000 0.00025 178 4PZ 0.00000 0.00000 0.00117 179 8 H 1S 0.00000 0.00000 0.00004 0.08345 180 2S 0.00000 0.00000 0.00033 0.08254 0.16530 181 3S 0.00000 0.00000 -0.00014 0.01122 0.03513 182 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4PZ 0.00000 0.00000 0.00007 0.00000 0.00000 181 182 183 184 181 3S 0.02354 182 4PX 0.00000 0.00082 183 4PY 0.00000 0.00000 0.00025 184 4PZ 0.00000 0.00000 0.00000 0.00117 Gross orbital populations: 1 1 1 C 1S 1.10347 2 2S 0.88534 3 2PX 0.21142 4 2PY 0.16753 5 2PZ 0.24360 6 3S 0.76900 7 3PX 0.49428 8 3PY 0.42545 9 3PZ 0.52598 10 4S 0.47549 11 4PX 0.29280 12 4PY 0.25320 13 4PZ 0.30275 14 5S 0.02841 15 5PX -0.01678 16 5PY -0.01306 17 5PZ 0.01014 18 6D 0 0.00268 19 6D+1 0.00445 20 6D-1 0.00073 21 6D+2 0.00183 22 6D-2 0.00331 23 7D 0 0.01047 24 7D+1 0.02078 25 7D-1 0.01923 26 7D+2 0.02662 27 7D-2 0.02600 28 2 Br 1S 0.74784 29 2S 1.21095 30 3S 1.18972 31 4S 0.79304 32 5S 1.01281 33 6S 1.01149 34 7S 1.31740 35 8S 0.66163 36 9S 0.01316 37 9PX 0.01847 38 9PY 0.01722 39 9PZ 0.02126 40 10PX 0.15837 41 10PY 0.15810 42 10PZ 0.15851 43 11PX 1.83196 44 11PY 1.83208 45 11PZ 1.83190 46 12PX 1.60729 47 12PY 1.59675 48 12PZ 1.61274 49 13PX 0.35965 50 13PY 0.36918 51 13PZ 0.35477 52 14PX 0.31026 53 14PY 0.26404 54 14PZ 0.33381 55 15PX 0.96825 56 15PY 0.79069 57 15PZ 1.06061 58 16PX 0.49748 59 16PY 0.30775 60 16PZ 0.59683 61 17D 0 1.55091 62 17D+1 1.55106 63 17D-1 1.55017 64 17D+2 1.54979 65 17D-2 1.54992 66 18D 0 0.39868 67 18D+1 0.39803 68 18D-1 0.39921 69 18D+2 0.40002 70 18D-2 0.40009 71 19D 0 0.04674 72 19D+1 0.04654 73 19D-1 0.04639 74 19D+2 0.04679 75 19D-2 0.04778 76 20D 0 0.00821 77 20D+1 0.00871 78 20D-1 0.01135 79 20D+2 0.01229 80 20D-2 0.01513 81 3 C 1S 1.10347 82 2S 0.88534 83 2PX 0.21142 84 2PY 0.16753 85 2PZ 0.24360 86 3S 0.76900 87 3PX 0.49428 88 3PY 0.42545 89 3PZ 0.52598 90 4S 0.47549 91 4PX 0.29280 92 4PY 0.25320 93 4PZ 0.30275 94 5S 0.02841 95 5PX -0.01678 96 5PY -0.01306 97 5PZ 0.01014 98 6D 0 0.00268 99 6D+1 0.00445 100 6D-1 0.00073 101 6D+2 0.00183 102 6D-2 0.00331 103 7D 0 0.01047 104 7D+1 0.02078 105 7D-1 0.01923 106 7D+2 0.02662 107 7D-2 0.02600 108 4 Br 1S 0.74784 109 2S 1.21095 110 3S 1.18972 111 4S 0.79304 112 5S 1.01281 113 6S 1.01149 114 7S 1.31740 115 8S 0.66163 116 9S 0.01316 117 9PX 0.01847 118 9PY 0.01722 119 9PZ 0.02126 120 10PX 0.15837 121 10PY 0.15810 122 10PZ 0.15851 123 11PX 1.83196 124 11PY 1.83208 125 11PZ 1.83190 126 12PX 1.60729 127 12PY 1.59675 128 12PZ 1.61274 129 13PX 0.35965 130 13PY 0.36918 131 13PZ 0.35477 132 14PX 0.31026 133 14PY 0.26404 134 14PZ 0.33381 135 15PX 0.96825 136 15PY 0.79069 137 15PZ 1.06061 138 16PX 0.49748 139 16PY 0.30775 140 16PZ 0.59683 141 17D 0 1.55091 142 17D+1 1.55106 143 17D-1 1.55017 144 17D+2 1.54979 145 17D-2 1.54992 146 18D 0 0.39868 147 18D+1 0.39803 148 18D-1 0.39921 149 18D+2 0.40002 150 18D-2 0.40009 151 19D 0 0.04674 152 19D+1 0.04654 153 19D-1 0.04639 154 19D+2 0.04679 155 19D-2 0.04778 156 20D 0 0.00821 157 20D+1 0.00871 158 20D-1 0.01135 159 20D+2 0.01229 160 20D-2 0.01513 161 5 H 1S 0.28033 162 2S 0.49052 163 3S 0.03861 164 4PX 0.00935 165 4PY 0.00394 166 4PZ 0.01278 167 6 H 1S 0.28033 168 2S 0.49052 169 3S 0.03861 170 4PX 0.00935 171 4PY 0.00394 172 4PZ 0.01278 173 7 H 1S 0.28033 174 2S 0.49052 175 3S 0.03861 176 4PX 0.00935 177 4PY 0.00394 178 4PZ 0.01278 179 8 H 1S 0.28033 180 2S 0.49052 181 3S 0.03861 182 4PX 0.00935 183 4PY 0.00394 184 4PZ 0.01278 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.067949 0.227327 0.246013 -0.029240 -0.039132 -0.039132 2 Br 0.227327 34.937481 -0.029240 -0.001326 -0.000148 -0.000148 3 C 0.246013 -0.029240 5.067949 0.227327 0.420666 0.420666 4 Br -0.029240 -0.001326 0.227327 34.937481 -0.040058 -0.040058 5 H -0.039132 -0.000148 0.420666 -0.040058 0.532308 -0.036665 6 H -0.039132 -0.000148 0.420666 -0.040058 -0.036665 0.532308 7 H 0.420666 -0.040058 -0.039132 -0.000148 0.006672 -0.008118 8 H 0.420666 -0.040058 -0.039132 -0.000148 -0.008118 0.006672 7 8 1 C 0.420666 0.420666 2 Br -0.040058 -0.040058 3 C -0.039132 -0.039132 4 Br -0.000148 -0.000148 5 H 0.006672 -0.008118 6 H -0.008118 0.006672 7 H 0.532308 -0.036665 8 H -0.036665 0.532308 Mulliken charges: 1 1 C -0.275119 2 Br -0.053830 3 C -0.275119 4 Br -0.053830 5 H 0.164474 6 H 0.164474 7 H 0.164474 8 H 0.164474 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053830 2 Br -0.053830 3 C 0.053830 4 Br -0.053830 Electronic spatial extent (au): = 1545.5320 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3881 YY= -56.5809 ZZ= -50.0477 XY= 1.3551 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6175 YY= -4.5753 ZZ= 1.9578 XY= 1.3551 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -152.9408 YYYY= -1233.1880 ZZZZ= -74.4611 XXXY= 113.5802 XXXZ= 0.0000 YYYX= 81.3880 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -228.2599 XXZZ= -35.7382 YYZZ= -230.8074 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 41.2405 N-N= 4.132429473888D+02 E-N=-1.331504022922D+04 KE= 5.220946188331D+03 Symmetry AG KE= 2.233866590370D+03 Symmetry BG KE= 3.784983579251D+02 Symmetry AU KE= 3.783918708351D+02 Symmetry BU KE= 2.230189369201D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (BU)--O -482.821410 595.073716 2 (AG)--O -482.821409 595.073770 3 (BU)--O -62.475797 116.676281 4 (AG)--O -62.475795 116.676021 5 (BU)--O -56.295626 116.512870 6 (AG)--O -56.295626 116.513014 7 (AG)--O -56.291709 116.520268 8 (BU)--O -56.291709 116.520481 9 (AU)--O -56.291601 116.520659 10 (BG)--O -56.291601 116.520665 11 (AG)--O -10.250707 15.958831 12 (BU)--O -10.250449 15.960584 13 (BU)--O -8.694446 28.028951 14 (AG)--O -8.694436 28.029514 15 (BU)--O -6.525565 25.955171 16 (AG)--O -6.525565 25.955069 17 (AG)--O -6.513008 25.987249 18 (BU)--O -6.513008 25.987197 19 (AU)--O -6.512654 25.988107 20 (BG)--O -6.512654 25.988082 21 (BU)--O -2.635777 21.474361 22 (AG)--O -2.635738 21.477196 23 (AG)--O -2.632306 21.490931 24 (BU)--O -2.632267 21.493308 25 (AU)--O -2.631987 21.493925 26 (BG)--O -2.631984 21.493767 27 (BU)--O -2.622021 21.519079 28 (BG)--O -2.622011 21.520350 29 (AG)--O -2.622006 21.520070 30 (AU)--O -2.622005 21.520815 31 (AG)--O -0.857354 2.114383 32 (BU)--O -0.799188 3.403376 33 (AG)--O -0.721784 3.266614 34 (BU)--O -0.638553 1.712778 35 (AU)--O -0.513067 0.990511 36 (AG)--O -0.451541 1.336931 37 (BU)--O -0.441487 2.086991 38 (BG)--O -0.418369 1.186772 39 (AG)--O -0.367959 2.363642 40 (BU)--O -0.300948 2.689540 41 (BG)--O -0.298038 2.539543 42 (AG)--O -0.294811 2.649794 43 (AU)--O -0.292795 2.681918 44 (BU)--V -0.052984 2.446461 45 (AG)--V -0.024552 1.201172 46 (AG)--V 0.008639 0.778037 47 (BU)--V 0.018206 0.415241 48 (AU)--V 0.026538 0.352091 49 (BU)--V 0.028768 0.522468 50 (AG)--V 0.055159 0.620031 51 (AG)--V 0.057736 0.314687 52 (BG)--V 0.061054 0.325249 53 (BG)--V 0.068135 0.336667 54 (BU)--V 0.070070 0.499684 55 (AG)--V 0.071519 0.588126 56 (BU)--V 0.081201 0.334748 57 (AU)--V 0.086813 0.320855 58 (BU)--V 0.107385 0.419711 59 (AG)--V 0.124289 0.476792 60 (AG)--V 0.147792 0.535992 61 (AU)--V 0.150387 0.769941 62 (BU)--V 0.158844 0.618921 63 (BG)--V 0.169749 0.965897 64 (BU)--V 0.204613 0.995497 65 (BU)--V 0.236647 1.219083 66 (AG)--V 0.282073 1.035428 67 (AU)--V 0.299814 1.525785 68 (AG)--V 0.316447 1.314136 69 (BG)--V 0.323043 1.468154 70 (BU)--V 0.326388 1.458485 71 (AU)--V 0.329083 1.357804 72 (AG)--V 0.334696 1.554690 73 (BG)--V 0.338162 1.513285 74 (BU)--V 0.352572 1.775012 75 (AG)--V 0.383159 1.744817 76 (BU)--V 0.395196 1.859121 77 (AU)--V 0.397900 1.843760 78 (BG)--V 0.411233 1.967568 79 (BU)--V 0.411704 2.037535 80 (AG)--V 0.417900 1.979003 81 (AG)--V 0.446338 1.723525 82 (AU)--V 0.473043 1.480596 83 (BU)--V 0.490596 1.574868 84 (AG)--V 0.493618 2.147631 85 (BU)--V 0.511905 2.206793 86 (AU)--V 0.574399 1.585653 87 (BG)--V 0.589532 1.765307 88 (BU)--V 0.606681 1.709367 89 (AG)--V 0.624871 2.117632 90 (BU)--V 0.669375 1.997813 91 (AG)--V 0.694031 1.932382 92 (AG)--V 0.723772 2.096746 93 (BG)--V 0.732554 1.719664 94 (AU)--V 0.786437 1.598711 95 (BU)--V 0.816159 2.360022 96 (AG)--V 0.845453 2.478124 97 (BG)--V 0.871054 1.455726 98 (BU)--V 0.872656 2.906517 99 (BU)--V 0.994686 2.319291 100 (BG)--V 1.032685 1.645724 101 (AG)--V 1.036676 2.149068 102 (AU)--V 1.148752 1.939336 103 (AG)--V 1.179903 2.428043 104 (BU)--V 1.223831 2.447813 105 (AG)--V 1.233440 2.166790 106 (BU)--V 1.311568 2.832359 107 (BG)--V 1.602976 2.508058 108 (AU)--V 1.614068 2.542592 109 (BU)--V 1.726077 3.754896 110 (AU)--V 1.757973 4.506699 111 (AG)--V 1.768067 4.241196 112 (AG)--V 1.818281 6.483189 113 (BG)--V 1.820454 6.311551 114 (AU)--V 1.821753 6.137015 115 (BG)--V 1.845484 5.825275 116 (BU)--V 1.848928 6.437670 117 (BU)--V 1.907516 6.155660 118 (AG)--V 1.918046 6.298994 119 (AU)--V 1.921697 6.080822 120 (BU)--V 1.951020 5.644070 121 (BG)--V 1.958171 6.459408 122 (AG)--V 1.977381 5.347732 123 (BU)--V 1.985848 6.942669 124 (AG)--V 2.036825 5.805870 125 (AU)--V 2.062987 5.663809 126 (BG)--V 2.117405 4.248905 127 (AG)--V 2.133651 6.119069 128 (BU)--V 2.181608 4.654670 129 (AG)--V 2.188807 4.780768 130 (AU)--V 2.243236 4.366483 131 (BG)--V 2.259654 3.889860 132 (BU)--V 2.276837 5.480364 133 (AG)--V 2.319278 4.158855 134 (BU)--V 2.422444 4.564592 135 (AU)--V 2.609844 4.014071 136 (BU)--V 2.706566 4.176695 137 (AG)--V 2.780370 5.497765 138 (BG)--V 2.784315 4.239092 139 (BU)--V 2.926379 6.794038 140 (AG)--V 3.027993 5.888761 141 (AG)--V 3.095173 6.307032 142 (BG)--V 3.177395 6.010575 143 (AU)--V 3.194069 5.727310 144 (AG)--V 3.260339 5.379290 145 (AU)--V 3.379453 5.364459 146 (BU)--V 3.380165 5.095179 147 (BG)--V 3.399168 5.148143 148 (AG)--V 3.489528 5.366913 149 (BU)--V 3.489864 6.271707 150 (AG)--V 3.699158 5.653803 151 (BU)--V 3.813336 5.731297 152 (BG)--V 4.154620 6.266166 153 (AU)--V 4.166108 6.189155 154 (BU)--V 4.380290 7.001930 155 (AU)--V 6.181721 20.516678 156 (BG)--V 6.191413 20.522895 157 (AG)--V 6.192208 20.525299 158 (BU)--V 6.215097 20.546671 159 (BU)--V 6.246554 20.528804 160 (BG)--V 6.252654 20.541197 161 (AU)--V 6.256296 20.527584 162 (AG)--V 6.306267 21.435953 163 (AG)--V 6.320922 20.532236 164 (BU)--V 6.332324 22.020574 165 (AG)--V 6.635332 29.667848 166 (BU)--V 6.858344 29.104291 167 (AU)--V 7.552106 30.991247 168 (BG)--V 7.553240 30.990667 169 (BU)--V 7.556128 30.991378 170 (AG)--V 7.576728 31.005411 171 (AG)--V 7.703349 31.185762 172 (BU)--V 7.716059 31.194362 173 (AG)--V 23.818088 60.353657 174 (BU)--V 23.854477 60.311309 175 (AG)--V 47.898425 178.412837 176 (BU)--V 48.031202 178.494332 177 (BG)--V 289.760480 757.816714 178 (AU)--V 289.761297 757.817453 179 (BU)--V 289.763573 757.819370 180 (AG)--V 289.785916 757.837632 181 (AG)--V 289.946328 757.973645 182 (BU)--V 289.960956 757.985683 183 (AG)--V 1020.685804 2598.458479 184 (BU)--V 1020.850489 2598.645010 Total kinetic energy from orbitals= 5.220946188331D+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: C2H4Br2 Storage needed: 102628 in NPA, 136093 in NBO ( 33554032 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99907 -10.12135 2 C 1 S Val( 2S) 1.12225 -0.36078 3 C 1 S Ryd( 3S) 0.00306 0.44323 4 C 1 S Ryd( 4S) 0.00118 0.79192 5 C 1 S Ryd( 5S) 0.00000 23.44463 6 C 1 px Val( 2p) 1.09753 -0.16522 7 C 1 px Ryd( 3p) 0.00244 0.48814 8 C 1 px Ryd( 4p) 0.00035 0.53431 9 C 1 px Ryd( 5p) 0.00010 2.77503 10 C 1 py Val( 2p) 0.94636 -0.19342 11 C 1 py Ryd( 4p) 0.00374 0.55177 12 C 1 py Ryd( 3p) 0.00098 0.54129 13 C 1 py Ryd( 5p) 0.00011 2.72772 14 C 1 pz Val( 2p) 1.23827 -0.14469 15 C 1 pz Ryd( 3p) 0.00271 0.50610 16 C 1 pz Ryd( 4p) 0.00048 0.58472 17 C 1 pz Ryd( 5p) 0.00014 2.81310 18 C 1 dxy Ryd( 3d) 0.00341 1.27927 19 C 1 dxy Ryd( 4d) 0.00009 3.40723 20 C 1 dxz Ryd( 3d) 0.00237 1.24516 21 C 1 dxz Ryd( 4d) 0.00014 3.47230 22 C 1 dyz Ryd( 3d) 0.00113 0.95364 23 C 1 dyz Ryd( 4d) 0.00015 3.11499 24 C 1 dx2y2 Ryd( 3d) 0.00122 1.03561 25 C 1 dx2y2 Ryd( 4d) 0.00016 3.23954 26 C 1 dz2 Ryd( 3d) 0.00293 1.17184 27 C 1 dz2 Ryd( 4d) 0.00011 3.33847 28 Br 2 S Cor( 1S) 2.00000 -481.57263 29 Br 2 S Cor( 2S) 2.00000 -60.57975 30 Br 2 S Cor( 3S) 1.99985 -11.51443 31 Br 2 S Val( 4S) 1.89765 -1.01293 32 Br 2 S Ryd( 6S) 0.00207 0.92877 33 Br 2 S Ryd( 5S) 0.00076 0.29160 34 Br 2 S Ryd( 7S) 0.00000 14.69805 35 Br 2 S Ryd( 8S) 0.00000 98.22231 36 Br 2 S Ryd( 9S) 0.00000 962.17951 37 Br 2 px Cor( 2p) 2.00000 -56.08152 38 Br 2 px Cor( 3p) 1.99997 -6.72044 39 Br 2 px Val( 4p) 1.76592 -0.29112 40 Br 2 px Ryd( 6p) 0.00147 0.38722 41 Br 2 px Ryd( 5p) 0.00019 0.25624 42 Br 2 px Ryd( 7p) 0.00001 3.54378 43 Br 2 px Ryd( 8p) 0.00000 11.15231 44 Br 2 px Ryd( 9p) 0.00000 284.54910 45 Br 2 py Cor( 2p) 2.00000 -56.08348 46 Br 2 py Cor( 3p) 1.99993 -6.72571 47 Br 2 py Val( 4p) 1.35195 -0.26871 48 Br 2 py Ryd( 6p) 0.00263 0.40189 49 Br 2 py Ryd( 5p) 0.00038 0.23704 50 Br 2 py Ryd( 7p) 0.00001 3.79761 51 Br 2 py Ryd( 8p) 0.00000 11.07280 52 Br 2 py Ryd( 9p) 0.00000 284.55295 53 Br 2 pz Cor( 2p) 2.00000 -56.08052 54 Br 2 pz Cor( 3p) 1.99999 -6.71773 55 Br 2 pz Val( 4p) 1.98260 -0.30409 56 Br 2 pz Ryd( 6p) 0.00101 0.37753 57 Br 2 pz Ryd( 5p) 0.00016 0.26880 58 Br 2 pz Ryd( 7p) 0.00001 3.41577 59 Br 2 pz Ryd( 8p) 0.00000 11.18964 60 Br 2 pz Ryd( 9p) 0.00000 284.54818 61 Br 2 dxy Cor( 3d) 1.99983 -2.63204 62 Br 2 dxy Ryd( 4d) 0.00191 0.97268 63 Br 2 dxy Ryd( 5d) 0.00003 2.00318 64 Br 2 dxy Ryd( 6d) 0.00000 6.06417 65 Br 2 dxz Cor( 3d) 1.99998 -2.62437 66 Br 2 dxz Ryd( 4d) 0.00043 0.70321 67 Br 2 dxz Ryd( 5d) 0.00004 1.75460 68 Br 2 dxz Ryd( 6d) 0.00000 6.03859 69 Br 2 dyz Cor( 3d) 1.99996 -2.62950 70 Br 2 dyz Ryd( 4d) 0.00064 0.76700 71 Br 2 dyz Ryd( 5d) 0.00005 1.87275 72 Br 2 dyz Ryd( 6d) 0.00000 6.03413 73 Br 2 dx2y2 Cor( 3d) 1.99992 -2.63214 74 Br 2 dx2y2 Ryd( 4d) 0.00127 0.86549 75 Br 2 dx2y2 Ryd( 5d) 0.00001 1.96230 76 Br 2 dx2y2 Ryd( 6d) 0.00000 6.05274 77 Br 2 dz2 Cor( 3d) 1.99992 -2.62515 78 Br 2 dz2 Ryd( 4d) 0.00077 0.78963 79 Br 2 dz2 Ryd( 5d) 0.00001 1.84379 80 Br 2 dz2 Ryd( 6d) 0.00000 6.05574 81 C 3 S Cor( 1S) 1.99907 -10.12135 82 C 3 S Val( 2S) 1.12225 -0.36078 83 C 3 S Ryd( 3S) 0.00306 0.44323 84 C 3 S Ryd( 4S) 0.00118 0.79192 85 C 3 S Ryd( 5S) 0.00000 23.44463 86 C 3 px Val( 2p) 1.09753 -0.16522 87 C 3 px Ryd( 3p) 0.00244 0.48814 88 C 3 px Ryd( 4p) 0.00035 0.53431 89 C 3 px Ryd( 5p) 0.00010 2.77503 90 C 3 py Val( 2p) 0.94636 -0.19342 91 C 3 py Ryd( 4p) 0.00374 0.55177 92 C 3 py Ryd( 3p) 0.00098 0.54129 93 C 3 py Ryd( 5p) 0.00011 2.72772 94 C 3 pz Val( 2p) 1.23827 -0.14469 95 C 3 pz Ryd( 3p) 0.00271 0.50610 96 C 3 pz Ryd( 4p) 0.00048 0.58472 97 C 3 pz Ryd( 5p) 0.00014 2.81310 98 C 3 dxy Ryd( 3d) 0.00341 1.27927 99 C 3 dxy Ryd( 4d) 0.00009 3.40723 100 C 3 dxz Ryd( 3d) 0.00237 1.24516 101 C 3 dxz Ryd( 4d) 0.00014 3.47230 102 C 3 dyz Ryd( 3d) 0.00113 0.95364 103 C 3 dyz Ryd( 4d) 0.00015 3.11499 104 C 3 dx2y2 Ryd( 3d) 0.00122 1.03561 105 C 3 dx2y2 Ryd( 4d) 0.00016 3.23954 106 C 3 dz2 Ryd( 3d) 0.00293 1.17184 107 C 3 dz2 Ryd( 4d) 0.00011 3.33847 108 Br 4 S Cor( 1S) 2.00000 -481.57263 109 Br 4 S Cor( 2S) 2.00000 -60.57975 110 Br 4 S Cor( 3S) 1.99985 -11.51443 111 Br 4 S Val( 4S) 1.89765 -1.01293 112 Br 4 S Ryd( 6S) 0.00207 0.92877 113 Br 4 S Ryd( 5S) 0.00076 0.29160 114 Br 4 S Ryd( 7S) 0.00000 14.69805 115 Br 4 S Ryd( 8S) 0.00000 98.22227 116 Br 4 S Ryd( 9S) 0.00000 962.17955 117 Br 4 px Cor( 2p) 2.00000 -56.08152 118 Br 4 px Cor( 3p) 1.99997 -6.72044 119 Br 4 px Val( 4p) 1.76592 -0.29112 120 Br 4 px Ryd( 6p) 0.00147 0.38722 121 Br 4 px Ryd( 5p) 0.00019 0.25624 122 Br 4 px Ryd( 7p) 0.00001 3.54378 123 Br 4 px Ryd( 8p) 0.00000 11.15231 124 Br 4 px Ryd( 9p) 0.00000 284.54910 125 Br 4 py Cor( 2p) 2.00000 -56.08348 126 Br 4 py Cor( 3p) 1.99993 -6.72571 127 Br 4 py Val( 4p) 1.35195 -0.26871 128 Br 4 py Ryd( 6p) 0.00263 0.40189 129 Br 4 py Ryd( 5p) 0.00038 0.23704 130 Br 4 py Ryd( 7p) 0.00001 3.79761 131 Br 4 py Ryd( 8p) 0.00000 11.07280 132 Br 4 py Ryd( 9p) 0.00000 284.55295 133 Br 4 pz Cor( 2p) 2.00000 -56.08052 134 Br 4 pz Cor( 3p) 1.99999 -6.71773 135 Br 4 pz Val( 4p) 1.98260 -0.30409 136 Br 4 pz Ryd( 6p) 0.00101 0.37753 137 Br 4 pz Ryd( 5p) 0.00016 0.26880 138 Br 4 pz Ryd( 7p) 0.00001 3.41577 139 Br 4 pz Ryd( 8p) 0.00000 11.18964 140 Br 4 pz Ryd( 9p) 0.00000 284.54818 141 Br 4 dxy Cor( 3d) 1.99983 -2.63204 142 Br 4 dxy Ryd( 4d) 0.00191 0.97268 143 Br 4 dxy Ryd( 5d) 0.00003 2.00318 144 Br 4 dxy Ryd( 6d) 0.00000 6.06417 145 Br 4 dxz Cor( 3d) 1.99998 -2.62437 146 Br 4 dxz Ryd( 4d) 0.00043 0.70321 147 Br 4 dxz Ryd( 5d) 0.00004 1.75460 148 Br 4 dxz Ryd( 6d) 0.00000 6.03859 149 Br 4 dyz Cor( 3d) 1.99996 -2.62950 150 Br 4 dyz Ryd( 4d) 0.00064 0.76700 151 Br 4 dyz Ryd( 5d) 0.00005 1.87275 152 Br 4 dyz Ryd( 6d) 0.00000 6.03413 153 Br 4 dx2y2 Cor( 3d) 1.99992 -2.63214 154 Br 4 dx2y2 Ryd( 4d) 0.00127 0.86549 155 Br 4 dx2y2 Ryd( 5d) 0.00001 1.96230 156 Br 4 dx2y2 Ryd( 6d) 0.00000 6.05274 157 Br 4 dz2 Cor( 3d) 1.99992 -2.62515 158 Br 4 dz2 Ryd( 4d) 0.00077 0.78963 159 Br 4 dz2 Ryd( 5d) 0.00001 1.84379 160 Br 4 dz2 Ryd( 6d) 0.00000 6.05574 161 H 5 S Val( 1S) 0.77673 0.01026 162 H 5 S Ryd( 2S) 0.00162 0.57789 163 H 5 S Ryd( 3S) 0.00017 2.18050 164 H 5 px Ryd( 2p) 0.00017 2.24801 165 H 5 py Ryd( 2p) 0.00015 1.94885 166 H 5 pz Ryd( 2p) 0.00024 2.49355 167 H 6 S Val( 1S) 0.77673 0.01026 168 H 6 S Ryd( 2S) 0.00162 0.57789 169 H 6 S Ryd( 3S) 0.00017 2.18050 170 H 6 px Ryd( 2p) 0.00017 2.24801 171 H 6 py Ryd( 2p) 0.00015 1.94885 172 H 6 pz Ryd( 2p) 0.00024 2.49355 173 H 7 S Val( 1S) 0.77673 0.01026 174 H 7 S Ryd( 2S) 0.00162 0.57789 175 H 7 S Ryd( 3S) 0.00017 2.18050 176 H 7 px Ryd( 2p) 0.00017 2.24801 177 H 7 py Ryd( 2p) 0.00015 1.94885 178 H 7 pz Ryd( 2p) 0.00024 2.49355 179 H 8 S Val( 1S) 0.77673 0.01026 180 H 8 S Ryd( 2S) 0.00162 0.57789 181 H 8 S Ryd( 3S) 0.00017 2.18050 182 H 8 px Ryd( 2p) 0.00017 2.24801 183 H 8 py Ryd( 2p) 0.00015 1.94885 184 H 8 pz Ryd( 2p) 0.00024 2.49355 WARNING: Population inversion found on atom C 1 Population inversion found on atom Br 2 Population inversion found on atom C 3 Population inversion found on atom Br 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.43048 1.99907 4.40441 0.02700 6.43048 Br 2 -0.01135 27.99938 6.99812 0.01385 35.01135 C 3 -0.43048 1.99907 4.40441 0.02700 6.43048 Br 4 -0.01135 27.99938 6.99812 0.01385 35.01135 H 5 0.22091 0.00000 0.77673 0.00235 0.77909 H 6 0.22091 0.00000 0.77673 0.00235 0.77909 H 7 0.22091 0.00000 0.77673 0.00235 0.77909 H 8 0.22091 0.00000 0.77673 0.00235 0.77909 ======================================================================= * Total * 0.00000 59.99690 25.91199 0.09111 86.00000 Natural Population -------------------------------------------------------- Core 59.99690 ( 99.9948% of 60) Valence 25.91199 ( 99.6615% of 26) Natural Minimal Basis 85.90889 ( 99.8941% of 86) Natural Rydberg Basis 0.09111 ( 0.1059% of 86) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.28)3p( 0.01)3d( 0.01) Br 2 [core]4S( 1.90)4p( 5.10)4d( 0.01)6p( 0.01) C 3 [core]2S( 1.12)2p( 3.28)3p( 0.01)3d( 0.01) Br 4 [core]4S( 1.90)4p( 5.10)4d( 0.01)6p( 0.01) H 5 1S( 0.78) H 6 1S( 0.78) H 7 1S( 0.78) H 8 1S( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 85.79271 0.20729 30 7 0 6 0 0 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 59.99690 ( 99.995% of 60) Valence Lewis 25.79581 ( 99.215% of 26) ================== ============================ Total Lewis 85.79271 ( 99.759% of 86) ----------------------------------------------------- Valence non-Lewis 0.16166 ( 0.188% of 86) Rydberg non-Lewis 0.04563 ( 0.053% of 86) ================== ============================ Total non-Lewis 0.20729 ( 0.241% of 86) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97405) BD ( 1) C 1 -Br 2 ( 47.39%) 0.6884* C 1 s( 16.38%)p 5.08( 83.24%)d 0.02( 0.37%) -0.0001 0.4032 -0.0249 -0.0258 -0.0005 -0.4518 -0.0280 0.0111 0.0005 0.7916 0.0053 -0.0278 -0.0043 0.0000 0.0000 0.0000 0.0000 -0.0452 0.0057 0.0000 0.0000 0.0000 0.0000 -0.0167 0.0016 -0.0362 0.0071 ( 52.61%) 0.7254*Br 2 s( 10.86%)p 8.18( 88.85%)d 0.03( 0.29%) 0.0000 0.0000 0.0002 0.3267 -0.0424 0.0046 0.0000 0.0000 0.0000 0.0000 0.0001 0.4744 -0.0275 -0.0027 0.0011 0.0003 0.0000 0.0000 -0.0002 -0.8129 0.0426 0.0045 -0.0005 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0397 -0.0006 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0244 -0.0003 -0.0003 0.0000 -0.0267 -0.0006 -0.0006 2. (1.99650) BD ( 1) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 32.21%)p 2.10( 67.63%)d 0.00( 0.16%) 0.0001 0.5668 -0.0221 0.0187 0.0001 -0.5562 0.0119 0.0038 -0.0036 -0.6051 0.0230 0.0083 -0.0055 0.0000 0.0000 0.0000 0.0000 0.0305 0.0057 0.0000 0.0000 0.0000 0.0000 0.0027 -0.0034 -0.0249 0.0006 ( 50.00%) 0.7071* C 3 s( 32.21%)p 2.10( 67.63%)d 0.00( 0.16%) 0.0001 0.5668 -0.0221 0.0187 0.0001 0.5562 -0.0119 -0.0038 0.0036 0.6051 -0.0230 -0.0083 0.0055 0.0000 0.0000 0.0000 0.0000 0.0305 0.0057 0.0000 0.0000 0.0000 0.0000 0.0027 -0.0034 -0.0249 0.0006 3. (1.98768) BD ( 1) C 1 - H 7 ( 61.46%) 0.7839* C 1 s( 25.81%)p 2.87( 74.06%)d 0.01( 0.13%) 0.0000 0.5077 0.0183 0.0008 0.0000 0.4906 -0.0095 0.0068 -0.0012 0.0227 -0.0067 0.0002 -0.0007 -0.7063 -0.0095 -0.0133 -0.0009 0.0011 -0.0007 -0.0279 -0.0066 0.0010 -0.0005 0.0028 0.0054 0.0209 0.0040 ( 38.54%) 0.6208* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0040 -0.0003 -0.0087 -0.0021 0.0144 4. (1.98768) BD ( 1) C 1 - H 8 ( 61.46%) 0.7839* C 1 s( 25.81%)p 2.87( 74.06%)d 0.01( 0.13%) 0.0000 0.5077 0.0183 0.0008 0.0000 0.4906 -0.0095 0.0068 -0.0012 0.0227 -0.0067 0.0002 -0.0007 0.7063 0.0095 0.0133 0.0009 0.0011 -0.0007 0.0279 0.0066 -0.0010 0.0005 0.0028 0.0054 0.0209 0.0040 ( 38.54%) 0.6208* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0040 -0.0003 -0.0087 -0.0021 -0.0144 5. (1.97405) BD ( 1) C 3 -Br 4 ( 47.39%) 0.6884* C 3 s( 16.38%)p 5.08( 83.24%)d 0.02( 0.37%) 0.0001 -0.4032 0.0249 0.0258 0.0005 -0.4518 -0.0280 0.0111 0.0005 0.7916 0.0053 -0.0278 -0.0043 0.0000 0.0000 0.0000 0.0000 0.0452 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0167 -0.0016 0.0362 -0.0071 ( 52.61%) 0.7254*Br 4 s( 10.86%)p 8.18( 88.85%)d 0.03( 0.29%) 0.0000 0.0000 -0.0002 -0.3267 0.0424 -0.0046 0.0000 0.0000 0.0000 0.0000 0.0001 0.4744 -0.0275 -0.0027 0.0011 0.0003 0.0000 0.0000 -0.0002 -0.8129 0.0426 0.0045 -0.0005 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0397 0.0006 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0244 0.0003 0.0003 0.0000 0.0267 0.0006 0.0006 6. (1.98768) BD ( 1) C 3 - H 5 ( 61.46%) 0.7839* C 3 s( 25.81%)p 2.87( 74.06%)d 0.01( 0.13%) 0.0000 0.5077 0.0183 0.0008 0.0000 -0.4906 0.0095 -0.0068 0.0012 -0.0227 0.0067 -0.0002 0.0007 0.7063 0.0095 0.0133 0.0009 0.0011 -0.0007 -0.0279 -0.0066 0.0010 -0.0005 0.0028 0.0054 0.0209 0.0040 ( 38.54%) 0.6208* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0040 -0.0003 0.0087 0.0021 -0.0144 7. (1.98768) BD ( 1) C 3 - H 6 ( 61.46%) 0.7839* C 3 s( 25.81%)p 2.87( 74.06%)d 0.01( 0.13%) 0.0000 0.5077 0.0183 0.0008 0.0000 -0.4906 0.0095 -0.0068 0.0012 -0.0227 0.0067 -0.0002 0.0007 -0.7063 -0.0095 -0.0133 -0.0009 0.0011 -0.0007 0.0279 0.0066 -0.0010 0.0005 0.0028 0.0054 0.0209 0.0040 ( 38.54%) 0.6208* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0040 -0.0003 0.0087 0.0021 0.0144 8. (1.99907) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1)Br 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 2)Br 2 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 11. (1.99985) CR ( 3)Br 2 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 0.0003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 4)Br 2 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 13. (1.99997) CR ( 5)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 6)Br 2 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 15. (1.99993) CR ( 7)Br 2 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 -0.0003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 8)Br 2 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 17. (1.99999) CR ( 9)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 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 18. (1.99984) CR (10)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 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 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 19. (1.99998) CR (11)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 20. (1.99996) CR (12)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99992) CR (13)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 22. (1.99992) CR (14)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 23. (1.99907) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Br 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (2.00000) CR ( 2)Br 4 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 26. (1.99985) CR ( 3)Br 4 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 -0.0003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (2.00000) CR ( 4)Br 4 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 28. (1.99997) CR ( 5)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6)Br 4 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 30. (1.99993) CR ( 7)Br 4 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 -0.0003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (2.00000) CR ( 8)Br 4 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 32. (1.99999) CR ( 9)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 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 33. (1.99984) CR (10)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 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 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 34. (1.99998) CR (11)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 35. (1.99996) CR (12)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99992) CR (13)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 37. (1.99992) CR (14)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 38. (1.99816) LP ( 1)Br 2 s( 87.80%)p 0.14( 12.20%)d 0.00( 0.00%) 0.0000 0.0000 -0.0001 0.9370 0.0079 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2752 0.0040 0.0010 0.0005 0.0000 0.0000 0.0000 0.0001 0.2147 -0.0108 -0.0019 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 0.0006 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0002 0.0000 0.0010 0.0005 0.0002 39. (1.98322) LP ( 2)Br 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9998 0.0147 0.0020 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0013 0.0020 0.0000 0.0001 -0.0091 0.0009 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.96887) LP ( 3)Br 2 s( 1.50%)p65.76( 98.49%)d 0.01( 0.01%) 0.0000 0.0000 -0.0002 0.1224 -0.0007 -0.0011 -0.0004 0.0000 0.0000 0.0000 -0.0001 0.8349 0.0122 0.0014 0.0000 -0.0001 0.0000 0.0000 0.0002 0.5363 0.0050 0.0014 -0.0012 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0050 -0.0001 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0087 0.0003 -0.0005 0.0000 0.0000 0.0005 -0.0001 41. (1.99816) LP ( 1)Br 4 s( 87.80%)p 0.14( 12.20%)d 0.00( 0.00%) 0.0000 0.0000 -0.0001 0.9370 0.0079 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.2752 -0.0040 -0.0010 -0.0005 0.0000 0.0000 0.0000 -0.0001 -0.2147 0.0108 0.0019 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 0.0006 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0002 0.0000 0.0010 0.0005 0.0002 42. (1.98322) LP ( 2)Br 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9998 0.0147 0.0020 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0013 -0.0020 0.0000 -0.0001 0.0091 -0.0009 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.96887) LP ( 3)Br 4 s( 1.50%)p65.76( 98.49%)d 0.01( 0.01%) 0.0000 0.0000 -0.0002 0.1224 -0.0007 -0.0011 -0.0004 0.0000 0.0000 0.0000 0.0001 -0.8349 -0.0122 -0.0014 0.0000 0.0001 0.0000 0.0000 -0.0002 -0.5363 -0.0050 -0.0014 0.0012 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0050 -0.0001 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0087 0.0003 -0.0005 0.0000 0.0000 0.0005 -0.0001 44. (0.00454) RY*( 1) C 1 s( 17.79%)p 3.75( 66.66%)d 0.87( 15.55%) 0.0000 0.0093 0.4178 -0.0576 0.0001 -0.0388 0.0216 -0.0359 0.0977 -0.0185 -0.7956 -0.1370 0.0403 0.0000 0.0000 0.0000 0.0000 -0.2337 0.0518 0.0000 0.0000 0.0000 0.0000 0.2988 0.0595 0.0665 0.0305 45. (0.00298) RY*( 2) C 1 s( 0.00%)p 1.00( 78.32%)d 0.28( 21.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0041 0.8777 -0.0963 0.0599 0.0000 0.0000 -0.1537 0.0752 0.4321 0.0283 0.0000 0.0000 0.0000 0.0000 46. (0.00207) RY*( 3) C 1 s( 9.29%)p 6.76( 62.81%)d 3.00( 27.90%) 0.0000 0.0122 0.2878 0.0994 0.0060 -0.0115 0.7816 -0.0900 0.0323 0.0453 -0.0348 -0.0590 -0.0327 0.0000 0.0000 0.0000 0.0000 0.4191 0.0048 0.0000 0.0000 0.0000 0.0000 -0.2828 0.1501 0.0256 -0.0135 47. (0.00164) RY*( 4) C 1 s( 0.00%)p 1.00( 20.46%)d 3.89( 79.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0301 -0.3534 0.0061 -0.2807 0.0000 0.0000 -0.5784 -0.1292 0.5948 -0.3004 0.0000 0.0000 0.0000 0.0000 48. (0.00123) RY*( 5) C 1 s( 34.33%)p 0.83( 28.60%)d 1.08( 37.07%) 0.0000 0.0017 0.5738 -0.1182 0.0114 -0.0359 -0.1878 -0.1549 0.0996 0.0218 0.4588 -0.0670 -0.0036 0.0000 0.0000 0.0000 0.0000 0.2441 -0.0265 0.0000 0.0000 0.0000 0.0000 0.4487 0.0166 0.3274 -0.0396 49. (0.00052) RY*( 6) C 1 s( 21.26%)p 2.14( 45.51%)d 1.56( 33.22%) 0.0000 0.0041 0.0115 0.4587 -0.0456 -0.0248 -0.4088 -0.2020 0.1864 0.0279 -0.2344 0.2806 0.2783 0.0000 0.0000 0.0000 0.0000 0.3643 0.0435 0.0000 0.0000 0.0000 0.0000 -0.3060 0.0949 0.2740 -0.1410 50. (0.00036) RY*( 7) C 1 s( 30.28%)p 0.71( 21.57%)d 1.59( 48.15%) 0.0000 -0.0095 0.5272 -0.1363 -0.0792 -0.0025 -0.2421 0.3230 0.1187 -0.0381 0.1297 -0.1403 0.0270 0.0000 0.0000 0.0000 0.0000 -0.2412 -0.0333 0.0000 0.0000 0.0000 0.0000 -0.6121 0.0520 -0.1964 -0.0789 51. (0.00010) RY*( 8) C 1 s( 49.95%)p 0.51( 25.32%)d 0.49( 24.72%) 0.0000 -0.0001 0.0607 0.7010 -0.0664 0.0130 0.1756 -0.0223 0.2520 0.0029 0.2460 -0.2146 0.2274 0.0000 0.0000 0.0000 0.0000 -0.4006 0.1139 0.0000 0.0000 0.0000 0.0000 0.1958 -0.0242 -0.1848 -0.0260 52. (0.00001) RY*( 9) C 1 s( 13.74%)p 6.27( 86.18%)d 0.01( 0.08%) 53. (0.00001) RY*(10) C 1 s( 2.92%)p28.88( 84.18%)d 4.43( 12.90%) 54. (0.00001) RY*(11) C 1 s( 0.00%)p 1.00( 98.74%)d 0.01( 1.26%) 55. (0.00001) RY*(12) C 1 s( 5.16%)p16.08( 82.94%)d 2.31( 11.90%) 56. (0.00000) RY*(13) C 1 s( 11.82%)p 7.40( 87.47%)d 0.06( 0.71%) 57. (0.00000) RY*(14) C 1 s( 0.79%)p 3.70( 2.91%)d99.99( 96.30%) 58. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 11.91%)d 7.40( 88.09%) 59. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 1.71%)d57.56( 98.29%) 60. (0.00000) RY*(17) C 1 s( 99.25%)p 0.00( 0.29%)d 0.00( 0.47%) 61. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 2.68%)d36.28( 97.32%) 62. (0.00000) RY*(19) C 1 s( 0.00%)p 1.00( 86.34%)d 0.16( 13.66%) 63. (0.00000) RY*(20) C 1 s( 1.19%)p 0.91( 1.08%)d82.09( 97.73%) 64. (0.00000) RY*(21) C 1 s( 0.97%)p 4.50( 4.36%)d97.63( 94.67%) 65. (0.00000) RY*(22) C 1 s( 1.05%)p 0.90( 0.95%)d93.25( 98.00%) 66. (0.00154) RY*( 1)Br 2 s( 28.81%)p 1.59( 45.71%)d 0.88( 25.48%) 0.0000 0.0000 0.0000 -0.0011 0.1029 0.5266 0.0113 0.0002 0.0000 0.0000 0.0000 0.0011 -0.4932 0.2598 -0.0131 -0.0145 0.0001 0.0000 0.0000 0.0037 -0.1692 -0.3422 0.0090 -0.0129 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2565 -0.1104 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4172 -0.0118 -0.0098 0.0000 -0.0219 -0.0432 0.0045 67. (0.00144) RY*( 2)Br 2 s( 0.00%)p 1.00( 44.81%)d 1.23( 55.19%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0035 0.6123 -0.2694 0.0161 0.0187 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5275 0.0949 0.0145 0.0000 0.5023 0.1089 -0.0176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. (0.00131) RY*( 3)Br 2 s( 24.26%)p 2.09( 50.62%)d 1.04( 25.12%) 0.0000 0.0000 0.0000 -0.0081 -0.0463 0.4901 -0.0136 0.0006 0.0000 0.0000 0.0000 -0.0228 0.0733 -0.0756 -0.0129 0.0064 -0.0002 0.0000 0.0000 0.0388 0.6517 -0.2601 -0.0168 -0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0117 -0.0709 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4486 -0.0475 0.0028 0.0000 -0.2049 -0.0231 0.0010 69. (0.00038) RY*( 4)Br 2 s( 15.48%)p 2.72( 42.11%)d 2.74( 42.41%) 0.0000 0.0000 0.0000 0.0115 0.3429 0.1924 -0.0077 -0.0034 -0.0001 0.0000 0.0000 0.0349 0.1667 -0.3352 -0.0371 -0.0114 0.0005 0.0000 0.0000 -0.0490 -0.3368 -0.4010 -0.0332 -0.0221 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6350 -0.0737 -0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 -0.0003 -0.0026 0.0000 0.0512 0.1123 0.0005 70. (0.00027) RY*( 5)Br 2 s( 0.00%)p 1.00( 32.35%)d 2.09( 67.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0126 -0.3667 -0.4227 -0.0959 -0.0310 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.2933 -0.2447 -0.0054 0.0000 0.6494 -0.3290 -0.0243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. (0.00005) RY*( 6)Br 2 s( 23.73%)p 2.73( 64.78%)d 0.48( 11.50%) 72. (0.00000) RY*( 7)Br 2 s( 60.61%)p 0.50( 30.10%)d 0.15( 9.28%) 73. (0.00000) RY*( 8)Br 2 s( 0.94%)p99.99( 98.80%)d 0.27( 0.25%) 74. (0.00000) RY*( 9)Br 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.01%) 75. (0.00000) RY*(10)Br 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 76. (0.00000) RY*(11)Br 2 s( 99.60%)p 0.00( 0.32%)d 0.00( 0.08%) 77. (0.00000) RY*(12)Br 2 s( 39.49%)p 1.53( 60.35%)d 0.00( 0.16%) 78. (0.00001) RY*(13)Br 2 s( 0.77%)p99.99( 98.73%)d 0.65( 0.50%) 79. (0.00000) RY*(14)Br 2 s( 0.07%)p99.99( 99.86%)d 0.90( 0.06%) 80. (0.00000) RY*(15)Br 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 81. (0.00000) RY*(16)Br 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 82. (0.00000) RY*(17)Br 2 s( 0.00%)p 1.00( 70.79%)d 0.41( 29.21%) 83. (0.00000) RY*(18)Br 2 s( 0.00%)p 1.00( 99.43%)d 0.01( 0.57%) 84. (0.00000) RY*(19)Br 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 85. (0.00000) RY*(20)Br 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 86. (0.00000) RY*(21)Br 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 87. (0.00000) RY*(22)Br 2 s( 1.59%)p 0.72( 1.14%)d61.17( 97.27%) 88. (0.00000) RY*(23)Br 2 s( 0.03%)p 4.75( 0.15%)d99.99( 99.82%) 89. (0.00000) RY*(24)Br 2 s( 0.00%)p 1.00( 42.13%)d 1.37( 57.87%) 90. (0.00000) RY*(25)Br 2 s( 0.00%)p 1.00( 4.09%)d23.45( 95.91%) 91. (0.00000) RY*(26)Br 2 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 92. (0.00001) RY*(27)Br 2 s( 0.64%)p83.20( 52.92%)d73.02( 46.44%) 93. (0.00000) RY*(28)Br 2 s( 0.00%)p 1.00( 6.44%)d14.53( 93.56%) 94. (0.00000) RY*(29)Br 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 95. (0.00001) RY*(30)Br 2 s( 0.39%)p99.99( 39.56%)d99.99( 60.05%) 96. (0.00000) RY*(31)Br 2 s( 1.39%)p 3.08( 4.28%)d68.02( 94.34%) 97. (0.00000) RY*(32)Br 2 s( 0.02%)p 4.91( 0.11%)d99.99( 99.87%) 98. (0.00000) RY*(33)Br 2 s( 1.56%)p 2.58( 4.01%)d60.69( 94.44%) 99. (0.00000) RY*(34)Br 2 s( 0.44%)p15.44( 6.85%)d99.99( 92.70%) 100. (0.00000) RY*(35)Br 2 s( 0.02%)p 2.89( 0.07%)d99.99( 99.91%) 101. (0.00454) RY*( 1) C 3 s( 17.79%)p 3.75( 66.66%)d 0.87( 15.55%) 0.0000 0.0093 0.4178 -0.0576 0.0001 0.0388 -0.0216 0.0359 -0.0977 0.0185 0.7956 0.1370 -0.0403 0.0000 0.0000 0.0000 0.0000 -0.2337 0.0518 0.0000 0.0000 0.0000 0.0000 0.2988 0.0595 0.0665 0.0305 102. (0.00298) RY*( 2) C 3 s( 0.00%)p 1.00( 78.32%)d 0.28( 21.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0041 0.8777 -0.0963 0.0599 0.0000 0.0000 0.1537 -0.0752 -0.4321 -0.0283 0.0000 0.0000 0.0000 0.0000 103. (0.00207) RY*( 3) C 3 s( 9.29%)p 6.76( 62.81%)d 3.00( 27.90%) 0.0000 0.0122 0.2878 0.0994 0.0060 0.0115 -0.7816 0.0900 -0.0323 -0.0453 0.0348 0.0590 0.0327 0.0000 0.0000 0.0000 0.0000 0.4191 0.0048 0.0000 0.0000 0.0000 0.0000 -0.2828 0.1501 0.0256 -0.0135 104. (0.00164) RY*( 4) C 3 s( 0.00%)p 1.00( 20.46%)d 3.89( 79.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0301 0.3534 -0.0061 0.2807 0.0000 0.0000 -0.5784 -0.1292 0.5948 -0.3004 0.0000 0.0000 0.0000 0.0000 105. (0.00123) RY*( 5) C 3 s( 34.33%)p 0.83( 28.60%)d 1.08( 37.07%) 0.0000 0.0017 0.5738 -0.1182 0.0114 0.0359 0.1878 0.1549 -0.0996 -0.0218 -0.4588 0.0670 0.0036 0.0000 0.0000 0.0000 0.0000 0.2441 -0.0265 0.0000 0.0000 0.0000 0.0000 0.4487 0.0166 0.3274 -0.0396 106. (0.00052) RY*( 6) C 3 s( 21.26%)p 2.14( 45.51%)d 1.56( 33.22%) 0.0000 0.0041 0.0115 0.4587 -0.0456 0.0248 0.4088 0.2020 -0.1864 -0.0279 0.2344 -0.2806 -0.2783 0.0000 0.0000 0.0000 0.0000 0.3643 0.0435 0.0000 0.0000 0.0000 0.0000 -0.3060 0.0949 0.2740 -0.1410 107. (0.00036) RY*( 7) C 3 s( 30.28%)p 0.71( 21.57%)d 1.59( 48.15%) 0.0000 -0.0095 0.5272 -0.1363 -0.0792 0.0025 0.2421 -0.3230 -0.1187 0.0381 -0.1297 0.1403 -0.0270 0.0000 0.0000 0.0000 0.0000 -0.2412 -0.0333 0.0000 0.0000 0.0000 0.0000 -0.6121 0.0520 -0.1964 -0.0789 108. (0.00010) RY*( 8) C 3 s( 49.95%)p 0.51( 25.32%)d 0.49( 24.72%) 0.0000 -0.0001 0.0607 0.7010 -0.0664 -0.0130 -0.1756 0.0223 -0.2520 -0.0029 -0.2460 0.2146 -0.2274 0.0000 0.0000 0.0000 0.0000 -0.4006 0.1139 0.0000 0.0000 0.0000 0.0000 0.1958 -0.0242 -0.1848 -0.0260 109. (0.00001) RY*( 9) C 3 s( 13.74%)p 6.27( 86.18%)d 0.01( 0.08%) 110. (0.00001) RY*(10) C 3 s( 2.92%)p28.88( 84.18%)d 4.43( 12.90%) 111. (0.00001) RY*(11) C 3 s( 0.00%)p 1.00( 98.74%)d 0.01( 1.26%) 112. (0.00001) RY*(12) C 3 s( 5.16%)p16.08( 82.94%)d 2.31( 11.90%) 113. (0.00000) RY*(13) C 3 s( 11.82%)p 7.40( 87.47%)d 0.06( 0.71%) 114. (0.00000) RY*(14) C 3 s( 0.79%)p 3.70( 2.91%)d99.99( 96.30%) 115. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 11.91%)d 7.40( 88.09%) 116. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 1.71%)d57.56( 98.29%) 117. (0.00000) RY*(17) C 3 s( 99.25%)p 0.00( 0.29%)d 0.00( 0.47%) 118. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 2.68%)d36.28( 97.32%) 119. (0.00000) RY*(19) C 3 s( 0.00%)p 1.00( 86.34%)d 0.16( 13.66%) 120. (0.00000) RY*(20) C 3 s( 1.19%)p 0.91( 1.08%)d82.09( 97.73%) 121. (0.00000) RY*(21) C 3 s( 0.97%)p 4.50( 4.36%)d97.63( 94.67%) 122. (0.00000) RY*(22) C 3 s( 1.05%)p 0.90( 0.95%)d93.25( 98.00%) 123. (0.00154) RY*( 1)Br 4 s( 28.81%)p 1.59( 45.71%)d 0.88( 25.48%) 0.0000 0.0000 0.0000 -0.0011 0.1029 0.5266 0.0113 0.0002 0.0000 0.0000 0.0000 -0.0011 0.4932 -0.2598 0.0131 0.0145 -0.0001 0.0000 0.0000 -0.0037 0.1692 0.3422 -0.0090 0.0129 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2565 -0.1104 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4172 -0.0118 -0.0098 0.0000 -0.0219 -0.0432 0.0045 124. (0.00144) RY*( 2)Br 4 s( 0.00%)p 1.00( 44.81%)d 1.23( 55.19%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0035 0.6123 -0.2694 0.0161 0.0187 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.5275 -0.0949 -0.0145 0.0000 -0.5023 -0.1089 0.0176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 125. (0.00131) RY*( 3)Br 4 s( 24.26%)p 2.09( 50.62%)d 1.04( 25.12%) 0.0000 0.0000 0.0000 -0.0081 -0.0463 0.4901 -0.0136 0.0006 0.0000 0.0000 0.0000 0.0228 -0.0733 0.0756 0.0129 -0.0064 0.0002 0.0000 0.0000 -0.0388 -0.6517 0.2601 0.0168 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0117 -0.0709 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4486 -0.0475 0.0028 0.0000 -0.2049 -0.0231 0.0010 126. (0.00038) RY*( 4)Br 4 s( 15.48%)p 2.72( 42.11%)d 2.74( 42.41%) 0.0000 0.0000 0.0000 0.0115 0.3429 0.1924 -0.0077 -0.0034 -0.0001 0.0000 0.0000 -0.0349 -0.1667 0.3352 0.0371 0.0114 -0.0005 0.0000 0.0000 0.0490 0.3368 0.4010 0.0332 0.0221 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6350 -0.0737 -0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 -0.0003 -0.0026 0.0000 0.0512 0.1123 0.0005 127. (0.00027) RY*( 5)Br 4 s( 0.00%)p 1.00( 32.35%)d 2.09( 67.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0126 0.3667 0.4227 0.0959 0.0310 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.2933 -0.2447 -0.0054 0.0000 0.6494 -0.3290 -0.0243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 128. (0.00005) RY*( 6)Br 4 s( 23.73%)p 2.73( 64.78%)d 0.48( 11.50%) 129. (0.00000) RY*( 7)Br 4 s( 60.61%)p 0.50( 30.10%)d 0.15( 9.28%) 130. (0.00000) RY*( 8)Br 4 s( 0.94%)p99.99( 98.80%)d 0.27( 0.25%) 131. (0.00000) RY*( 9)Br 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.01%) 132. (0.00000) RY*(10)Br 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 133. (0.00000) RY*(11)Br 4 s( 99.60%)p 0.00( 0.32%)d 0.00( 0.08%) 134. (0.00000) RY*(12)Br 4 s( 39.49%)p 1.53( 60.35%)d 0.00( 0.16%) 135. (0.00001) RY*(13)Br 4 s( 0.77%)p99.99( 98.73%)d 0.65( 0.50%) 136. (0.00000) RY*(14)Br 4 s( 0.07%)p99.99( 99.86%)d 0.90( 0.06%) 137. (0.00000) RY*(15)Br 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 138. (0.00000) RY*(16)Br 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 139. (0.00000) RY*(17)Br 4 s( 0.00%)p 1.00( 70.79%)d 0.41( 29.21%) 140. (0.00000) RY*(18)Br 4 s( 0.00%)p 1.00( 99.43%)d 0.01( 0.57%) 141. (0.00000) RY*(19)Br 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 142. (0.00000) RY*(20)Br 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 143. (0.00000) RY*(21)Br 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 144. (0.00000) RY*(22)Br 4 s( 1.59%)p 0.72( 1.14%)d61.17( 97.27%) 145. (0.00000) RY*(23)Br 4 s( 0.03%)p 4.75( 0.15%)d99.99( 99.82%) 146. (0.00000) RY*(24)Br 4 s( 0.00%)p 1.00( 42.13%)d 1.37( 57.87%) 147. (0.00000) RY*(25)Br 4 s( 0.00%)p 1.00( 4.09%)d23.45( 95.91%) 148. (0.00000) RY*(26)Br 4 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 149. (0.00001) RY*(27)Br 4 s( 0.64%)p83.20( 52.92%)d73.02( 46.44%) 150. (0.00000) RY*(28)Br 4 s( 0.00%)p 1.00( 6.44%)d14.53( 93.56%) 151. (0.00000) RY*(29)Br 4 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 152. (0.00001) RY*(30)Br 4 s( 0.39%)p99.99( 39.56%)d99.99( 60.05%) 153. (0.00000) RY*(31)Br 4 s( 1.39%)p 3.08( 4.28%)d68.02( 94.34%) 154. (0.00000) RY*(32)Br 4 s( 0.02%)p 4.91( 0.11%)d99.99( 99.87%) 155. (0.00000) RY*(33)Br 4 s( 1.56%)p 2.58( 4.01%)d60.69( 94.44%) 156. (0.00000) RY*(34)Br 4 s( 0.44%)p15.44( 6.85%)d99.99( 92.70%) 157. (0.00000) RY*(35)Br 4 s( 0.02%)p 2.89( 0.07%)d99.99( 99.91%) 158. (0.00169) RY*( 1) H 5 s( 96.42%)p 0.04( 3.58%) -0.0053 0.9819 -0.0024 0.1538 -0.1086 -0.0195 159. (0.00021) RY*( 2) H 5 s( 67.49%)p 0.48( 32.51%) 0.0018 0.0413 0.8205 0.1266 0.4867 0.2688 160. (0.00011) RY*( 3) H 5 s( 15.63%)p 5.40( 84.37%) 0.0022 -0.1426 0.3688 0.3647 -0.8177 0.2050 161. (0.00007) RY*( 4) H 5 s( 14.49%)p 5.90( 85.51%) 162. (0.00006) RY*( 5) H 5 s( 6.00%)p15.66( 94.00%) 163. (0.00169) RY*( 1) H 6 s( 96.42%)p 0.04( 3.58%) -0.0053 0.9819 -0.0024 0.1538 -0.1086 0.0195 164. (0.00021) RY*( 2) H 6 s( 67.49%)p 0.48( 32.51%) 0.0018 0.0413 0.8205 0.1266 0.4867 -0.2688 165. (0.00011) RY*( 3) H 6 s( 15.63%)p 5.40( 84.37%) 0.0022 -0.1426 0.3688 0.3647 -0.8177 -0.2050 166. (0.00007) RY*( 4) H 6 s( 14.49%)p 5.90( 85.51%) 167. (0.00006) RY*( 5) H 6 s( 6.00%)p15.66( 94.00%) 168. (0.00169) RY*( 1) H 7 s( 96.42%)p 0.04( 3.58%) -0.0053 0.9819 -0.0024 -0.1538 0.1086 0.0195 169. (0.00021) RY*( 2) H 7 s( 67.49%)p 0.48( 32.51%) 0.0018 0.0413 0.8205 -0.1266 -0.4867 -0.2688 170. (0.00011) RY*( 3) H 7 s( 15.63%)p 5.40( 84.37%) 0.0022 -0.1426 0.3688 -0.3647 0.8177 -0.2050 171. (0.00007) RY*( 4) H 7 s( 14.49%)p 5.90( 85.51%) 172. (0.00006) RY*( 5) H 7 s( 6.00%)p15.66( 94.00%) 173. (0.00169) RY*( 1) H 8 s( 96.42%)p 0.04( 3.58%) -0.0053 0.9819 -0.0024 -0.1538 0.1086 -0.0195 174. (0.00021) RY*( 2) H 8 s( 67.49%)p 0.48( 32.51%) 0.0018 0.0413 0.8205 -0.1266 -0.4867 0.2688 175. (0.00011) RY*( 3) H 8 s( 15.63%)p 5.40( 84.37%) 0.0022 -0.1426 0.3688 -0.3647 0.8177 0.2050 176. (0.00007) RY*( 4) H 8 s( 14.49%)p 5.90( 85.51%) 177. (0.00006) RY*( 5) H 8 s( 6.00%)p15.66( 94.00%) 178. (0.03813) BD*( 1) C 1 -Br 2 ( 52.61%) 0.7254* C 1 s( 16.38%)p 5.08( 83.24%)d 0.02( 0.37%) -0.0001 0.4032 -0.0249 -0.0258 -0.0005 -0.4518 -0.0280 0.0111 0.0005 0.7916 0.0053 -0.0278 -0.0043 0.0000 0.0000 0.0000 0.0000 -0.0452 0.0057 0.0000 0.0000 0.0000 0.0000 -0.0167 0.0016 -0.0362 0.0071 ( 47.39%) -0.6884*Br 2 s( 10.86%)p 8.18( 88.85%)d 0.03( 0.29%) 0.0000 0.0000 0.0002 0.3267 -0.0424 0.0046 0.0000 0.0000 0.0000 0.0000 0.0001 0.4744 -0.0275 -0.0027 0.0011 0.0003 0.0000 0.0000 -0.0002 -0.8129 0.0426 0.0045 -0.0005 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0397 -0.0006 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0244 -0.0003 -0.0003 0.0000 -0.0267 -0.0006 -0.0006 179. (0.01507) BD*( 1) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 32.21%)p 2.10( 67.63%)d 0.00( 0.16%) 0.0001 0.5668 -0.0221 0.0187 0.0001 -0.5562 0.0119 0.0038 -0.0036 -0.6051 0.0230 0.0083 -0.0055 0.0000 0.0000 0.0000 0.0000 0.0305 0.0057 0.0000 0.0000 0.0000 0.0000 0.0027 -0.0034 -0.0249 0.0006 ( 50.00%) -0.7071* C 3 s( 32.21%)p 2.10( 67.63%)d 0.00( 0.16%) 0.0001 0.5668 -0.0221 0.0187 0.0001 0.5562 -0.0119 -0.0038 0.0036 0.6051 -0.0230 -0.0083 0.0055 0.0000 0.0000 0.0000 0.0000 0.0305 0.0057 0.0000 0.0000 0.0000 0.0000 0.0027 -0.0034 -0.0249 0.0006 180. (0.01758) BD*( 1) C 1 - H 7 ( 38.54%) 0.6208* C 1 s( 25.81%)p 2.87( 74.06%)d 0.01( 0.13%) 0.0000 -0.5077 -0.0183 -0.0008 0.0000 -0.4906 0.0095 -0.0068 0.0012 -0.0227 0.0067 -0.0002 0.0007 0.7063 0.0095 0.0133 0.0009 -0.0011 0.0007 0.0279 0.0066 -0.0010 0.0005 -0.0028 -0.0054 -0.0209 -0.0040 ( 61.46%) -0.7839* H 7 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0040 0.0003 0.0087 0.0021 -0.0144 181. (0.01758) BD*( 1) C 1 - H 8 ( 38.54%) 0.6208* C 1 s( 25.81%)p 2.87( 74.06%)d 0.01( 0.13%) 0.0000 -0.5077 -0.0183 -0.0008 0.0000 -0.4906 0.0095 -0.0068 0.0012 -0.0227 0.0067 -0.0002 0.0007 -0.7063 -0.0095 -0.0133 -0.0009 -0.0011 0.0007 -0.0279 -0.0066 0.0010 -0.0005 -0.0028 -0.0054 -0.0209 -0.0040 ( 61.46%) -0.7839* H 8 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0040 0.0003 0.0087 0.0021 0.0144 182. (0.03813) BD*( 1) C 3 -Br 4 ( 52.61%) 0.7254* C 3 s( 16.38%)p 5.08( 83.24%)d 0.02( 0.37%) 0.0001 -0.4032 0.0249 0.0258 0.0005 -0.4518 -0.0280 0.0111 0.0005 0.7916 0.0053 -0.0278 -0.0043 0.0000 0.0000 0.0000 0.0000 0.0452 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0167 -0.0016 0.0362 -0.0071 ( 47.39%) -0.6884*Br 4 s( 10.86%)p 8.18( 88.85%)d 0.03( 0.29%) 0.0000 0.0000 -0.0002 -0.3267 0.0424 -0.0046 0.0000 0.0000 0.0000 0.0000 0.0001 0.4744 -0.0275 -0.0027 0.0011 0.0003 0.0000 0.0000 -0.0002 -0.8129 0.0426 0.0045 -0.0005 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0397 0.0006 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0244 0.0003 0.0003 0.0000 0.0267 0.0006 0.0006 183. (0.01758) BD*( 1) C 3 - H 5 ( 38.54%) 0.6208* C 3 s( 25.81%)p 2.87( 74.06%)d 0.01( 0.13%) 0.0000 -0.5077 -0.0183 -0.0008 0.0000 0.4906 -0.0095 0.0068 -0.0012 0.0227 -0.0067 0.0002 -0.0007 -0.7063 -0.0095 -0.0133 -0.0009 -0.0011 0.0007 0.0279 0.0066 -0.0010 0.0005 -0.0028 -0.0054 -0.0209 -0.0040 ( 61.46%) -0.7839* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0040 0.0003 -0.0087 -0.0021 0.0144 184. (0.01758) BD*( 1) C 3 - H 6 ( 38.54%) 0.6208* C 3 s( 25.81%)p 2.87( 74.06%)d 0.01( 0.13%) 0.0000 -0.5077 -0.0183 -0.0008 0.0000 0.4906 -0.0095 0.0068 -0.0012 0.0227 -0.0067 0.0002 -0.0007 0.7063 0.0095 0.0133 0.0009 -0.0011 0.0007 -0.0279 -0.0066 0.0010 -0.0005 -0.0028 -0.0054 -0.0209 -0.0040 ( 61.46%) -0.7839* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0040 0.0003 -0.0087 -0.0021 -0.0144 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 -Br 2 90.0 119.9 90.0 121.5 1.6 -- -- -- 2. BD ( 1) C 1 - C 3 90.0 228.7 90.0 226.8 1.9 90.0 46.8 1.9 3. BD ( 1) C 1 - H 7 145.2 1.4 146.3 1.8 1.1 -- -- -- 4. BD ( 1) C 1 - H 8 34.8 1.4 33.7 1.8 1.1 -- -- -- 5. BD ( 1) C 3 -Br 4 90.0 299.9 90.0 301.5 1.6 -- -- -- 6. BD ( 1) C 3 - H 5 34.8 181.4 33.7 181.8 1.1 -- -- -- 7. BD ( 1) C 3 - H 6 145.2 181.4 146.3 181.8 1.1 -- -- -- 39. LP ( 2)Br 2 -- -- 0.0 0.0 -- -- -- -- 40. LP ( 3)Br 2 -- -- 90.0 32.5 -- -- -- -- 42. LP ( 2)Br 4 -- -- 0.0 0.0 -- -- -- -- 43. LP ( 3)Br 4 -- -- 90.0 212.5 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 -Br 2 /103. RY*( 3) C 3 0.74 1.29 0.028 1. BD ( 1) C 1 -Br 2 /182. BD*( 1) C 3 -Br 4 5.08 0.62 0.050 3. BD ( 1) C 1 - H 7 /178. BD*( 1) C 1 -Br 2 0.93 0.58 0.021 3. BD ( 1) C 1 - H 7 /183. BD*( 1) C 3 - H 5 2.74 0.93 0.045 4. BD ( 1) C 1 - H 8 /178. BD*( 1) C 1 -Br 2 0.93 0.58 0.021 4. BD ( 1) C 1 - H 8 /184. BD*( 1) C 3 - H 6 2.74 0.93 0.045 5. BD ( 1) C 3 -Br 4 / 46. RY*( 3) C 1 0.74 1.29 0.028 5. BD ( 1) C 3 -Br 4 /178. BD*( 1) C 1 -Br 2 5.08 0.62 0.050 6. BD ( 1) C 3 - H 5 /180. BD*( 1) C 1 - H 7 2.74 0.93 0.045 6. BD ( 1) C 3 - H 5 /182. BD*( 1) C 3 -Br 4 0.93 0.58 0.021 7. BD ( 1) C 3 - H 6 /181. BD*( 1) C 1 - H 8 2.74 0.93 0.045 7. BD ( 1) C 3 - H 6 /182. BD*( 1) C 3 -Br 4 0.93 0.58 0.021 8. CR ( 1) C 1 /101. RY*( 1) C 3 1.02 10.69 0.093 8. CR ( 1) C 1 /103. RY*( 3) C 3 0.52 10.82 0.067 8. CR ( 1) C 1 /178. BD*( 1) C 1 -Br 2 2.32 10.15 0.138 11. CR ( 3)Br 2 / 48. RY*( 5) C 1 0.84 12.25 0.090 23. CR ( 1) C 3 / 44. RY*( 1) C 1 1.02 10.69 0.093 23. CR ( 1) C 3 / 46. RY*( 3) C 1 0.52 10.82 0.067 23. CR ( 1) C 3 /182. BD*( 1) C 3 -Br 4 2.32 10.15 0.138 26. CR ( 3)Br 4 /105. RY*( 5) C 3 0.84 12.25 0.090 38. LP ( 1)Br 2 / 48. RY*( 5) C 1 0.68 1.69 0.030 39. LP ( 2)Br 2 / 45. RY*( 2) C 1 0.63 0.88 0.021 39. LP ( 2)Br 2 /180. BD*( 1) C 1 - H 7 2.28 0.68 0.035 39. LP ( 2)Br 2 /181. BD*( 1) C 1 - H 8 2.28 0.68 0.035 40. LP ( 3)Br 2 / 44. RY*( 1) C 1 0.54 0.89 0.020 40. LP ( 3)Br 2 /179. BD*( 1) C 1 - C 3 2.18 0.66 0.034 40. LP ( 3)Br 2 /180. BD*( 1) C 1 - H 7 0.61 0.69 0.018 40. LP ( 3)Br 2 /181. BD*( 1) C 1 - H 8 0.61 0.69 0.018 40. LP ( 3)Br 2 /182. BD*( 1) C 3 -Br 4 1.93 0.34 0.023 41. LP ( 1)Br 4 /105. RY*( 5) C 3 0.68 1.69 0.030 42. LP ( 2)Br 4 /102. RY*( 2) C 3 0.63 0.88 0.021 42. LP ( 2)Br 4 /183. BD*( 1) C 3 - H 5 2.28 0.68 0.035 42. LP ( 2)Br 4 /184. BD*( 1) C 3 - H 6 2.28 0.68 0.035 43. LP ( 3)Br 4 /101. RY*( 1) C 3 0.54 0.89 0.020 43. LP ( 3)Br 4 /178. BD*( 1) C 1 -Br 2 1.93 0.34 0.023 43. LP ( 3)Br 4 /179. BD*( 1) C 1 - C 3 2.18 0.66 0.034 43. LP ( 3)Br 4 /183. BD*( 1) C 3 - H 5 0.61 0.69 0.018 43. LP ( 3)Br 4 /184. BD*( 1) C 3 - H 6 0.61 0.69 0.018 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4Br2) 1. BD ( 1) C 1 -Br 2 1.97405 -0.59042 182(v),103(v) 2. BD ( 1) C 1 - C 3 1.99650 -0.71029 3. BD ( 1) C 1 - H 7 1.98768 -0.55771 183(v),178(g) 4. BD ( 1) C 1 - H 8 1.98768 -0.55771 184(v),178(g) 5. BD ( 1) C 3 -Br 4 1.97405 -0.59042 178(v),46(v) 6. BD ( 1) C 3 - H 5 1.98768 -0.55771 180(v),182(g) 7. BD ( 1) C 3 - H 6 1.98768 -0.55771 181(v),182(g) 8. CR ( 1) C 1 1.99907 -10.12135 178(g),101(v),103(v) 9. CR ( 1)Br 2 2.00000 -481.57263 10. CR ( 2)Br 2 2.00000 -60.57975 11. CR ( 3)Br 2 1.99985 -11.51453 48(v) 12. CR ( 4)Br 2 2.00000 -56.08152 13. CR ( 5)Br 2 1.99997 -6.72045 14. CR ( 6)Br 2 2.00000 -56.08348 15. CR ( 7)Br 2 1.99993 -6.72561 16. CR ( 8)Br 2 2.00000 -56.08052 17. CR ( 9)Br 2 1.99999 -6.71776 18. CR ( 10)Br 2 1.99984 -2.63204 19. CR ( 11)Br 2 1.99998 -2.62437 20. CR ( 12)Br 2 1.99996 -2.62950 21. CR ( 13)Br 2 1.99992 -2.63214 22. CR ( 14)Br 2 1.99992 -2.62515 23. CR ( 1) C 3 1.99907 -10.12135 182(g),44(v),46(v) 24. CR ( 1)Br 4 2.00000 -481.57263 25. CR ( 2)Br 4 2.00000 -60.57974 26. CR ( 3)Br 4 1.99985 -11.51453 105(v) 27. CR ( 4)Br 4 2.00000 -56.08152 28. CR ( 5)Br 4 1.99997 -6.72045 29. CR ( 6)Br 4 2.00000 -56.08348 30. CR ( 7)Br 4 1.99993 -6.72561 31. CR ( 8)Br 4 2.00000 -56.08052 32. CR ( 9)Br 4 1.99999 -6.71776 33. CR ( 10)Br 4 1.99984 -2.63204 34. CR ( 11)Br 4 1.99998 -2.62437 35. CR ( 12)Br 4 1.99996 -2.62950 36. CR ( 13)Br 4 1.99992 -2.63214 37. CR ( 14)Br 4 1.99992 -2.62515 38. LP ( 1)Br 2 1.99816 -0.95424 48(v) 39. LP ( 2)Br 2 1.98322 -0.30417 180(v),181(v),45(v) 40. LP ( 3)Br 2 1.96887 -0.31479 179(v),182(r),180(v),181(v) 44(v) 41. LP ( 1)Br 4 1.99816 -0.95424 105(v) 42. LP ( 2)Br 4 1.98322 -0.30417 183(v),184(v),102(v) 43. LP ( 3)Br 4 1.96887 -0.31479 179(v),178(r),183(v),184(v) 101(v) 44. RY*( 1) C 1 0.00454 0.57052 45. RY*( 2) C 1 0.00298 0.57429 46. RY*( 3) C 1 0.00207 0.69993 47. RY*( 4) C 1 0.00164 1.16240 48. RY*( 5) C 1 0.00123 0.73884 49. RY*( 6) C 1 0.00052 1.25017 50. RY*( 7) C 1 0.00036 1.15645 51. RY*( 8) C 1 0.00010 1.11802 52. RY*( 9) C 1 0.00001 2.16400 53. RY*( 10) C 1 0.00001 0.55738 54. RY*( 11) C 1 0.00001 0.60125 55. RY*( 12) C 1 0.00001 0.75331 56. RY*( 13) C 1 0.00000 2.40169 57. RY*( 14) C 1 0.00000 3.38909 58. RY*( 15) C 1 0.00000 1.16632 59. RY*( 16) C 1 0.00000 3.34093 60. RY*( 17) C 1 0.00000 23.12191 61. RY*( 18) C 1 0.00000 3.16073 62. RY*( 19) C 1 0.00000 2.68001 63. RY*( 20) C 1 0.00000 3.24975 64. RY*( 21) C 1 0.00000 1.30565 65. RY*( 22) C 1 0.00000 3.27973 66. RY*( 1)Br 2 0.00154 0.44262 67. RY*( 2)Br 2 0.00144 0.59750 68. RY*( 3)Br 2 0.00131 0.47589 69. RY*( 4)Br 2 0.00038 0.50076 70. RY*( 5)Br 2 0.00027 0.37141 71. RY*( 6)Br 2 0.00005 0.93164 72. RY*( 7)Br 2 0.00000 0.95885 73. RY*( 8)Br 2 0.00000 3.33308 74. RY*( 9)Br 2 0.00000 11.12891 75. RY*( 10)Br 2 0.00000 284.54483 76. RY*( 11)Br 2 0.00000 14.66188 77. RY*( 12)Br 2 0.00000 0.28811 78. RY*( 13)Br 2 0.00001 3.61395 79. RY*( 14)Br 2 0.00000 11.14590 80. RY*( 15)Br 2 0.00000 284.54848 81. RY*( 16)Br 2 0.00000 98.23646 82. RY*( 17)Br 2 0.00000 0.38942 83. RY*( 18)Br 2 0.00000 3.45861 84. RY*( 19)Br 2 0.00000 11.19994 85. RY*( 20)Br 2 0.00000 284.54772 86. RY*( 21)Br 2 0.00000 962.17856 87. RY*( 22)Br 2 0.00000 2.00179 88. RY*( 23)Br 2 0.00000 6.05520 89. RY*( 24)Br 2 0.00000 0.65104 90. RY*( 25)Br 2 0.00000 1.80791 91. RY*( 26)Br 2 0.00000 6.04376 92. RY*( 27)Br 2 0.00001 0.61877 93. RY*( 28)Br 2 0.00000 1.85332 94. RY*( 29)Br 2 0.00000 6.04970 95. RY*( 30)Br 2 0.00001 0.73665 96. RY*( 31)Br 2 0.00000 1.87580 97. RY*( 32)Br 2 0.00000 6.02447 98. RY*( 33)Br 2 0.00000 0.82944 99. RY*( 34)Br 2 0.00000 1.69724 100. RY*( 35)Br 2 0.00000 6.03946 101. RY*( 1) C 3 0.00454 0.57052 102. RY*( 2) C 3 0.00298 0.57429 103. RY*( 3) C 3 0.00207 0.69993 104. RY*( 4) C 3 0.00164 1.16240 105. RY*( 5) C 3 0.00123 0.73884 106. RY*( 6) C 3 0.00052 1.25017 107. RY*( 7) C 3 0.00036 1.15645 108. RY*( 8) C 3 0.00010 1.11802 109. RY*( 9) C 3 0.00001 2.16400 110. RY*( 10) C 3 0.00001 0.55738 111. RY*( 11) C 3 0.00001 0.60125 112. RY*( 12) C 3 0.00001 0.75331 113. RY*( 13) C 3 0.00000 2.40169 114. RY*( 14) C 3 0.00000 3.38909 115. RY*( 15) C 3 0.00000 1.16632 116. RY*( 16) C 3 0.00000 3.34093 117. RY*( 17) C 3 0.00000 23.12191 118. RY*( 18) C 3 0.00000 3.16073 119. RY*( 19) C 3 0.00000 2.68001 120. RY*( 20) C 3 0.00000 3.24975 121. RY*( 21) C 3 0.00000 1.30565 122. RY*( 22) C 3 0.00000 3.27973 123. RY*( 1)Br 4 0.00154 0.44262 124. RY*( 2)Br 4 0.00144 0.59750 125. RY*( 3)Br 4 0.00131 0.47589 126. RY*( 4)Br 4 0.00038 0.50076 127. RY*( 5)Br 4 0.00027 0.37141 128. RY*( 6)Br 4 0.00005 0.93164 129. RY*( 7)Br 4 0.00000 0.95885 130. RY*( 8)Br 4 0.00000 3.33308 131. RY*( 9)Br 4 0.00000 11.12891 132. RY*( 10)Br 4 0.00000 284.54483 133. RY*( 11)Br 4 0.00000 14.66188 134. RY*( 12)Br 4 0.00000 0.28811 135. RY*( 13)Br 4 0.00001 3.61395 136. RY*( 14)Br 4 0.00000 11.14590 137. RY*( 15)Br 4 0.00000 284.54848 138. RY*( 16)Br 4 0.00000 98.23642 139. RY*( 17)Br 4 0.00000 0.38942 140. RY*( 18)Br 4 0.00000 3.45861 141. RY*( 19)Br 4 0.00000 11.19994 142. RY*( 20)Br 4 0.00000 284.54772 143. RY*( 21)Br 4 0.00000 962.17860 144. RY*( 22)Br 4 0.00000 2.00179 145. RY*( 23)Br 4 0.00000 6.05520 146. RY*( 24)Br 4 0.00000 0.65104 147. RY*( 25)Br 4 0.00000 1.80791 148. RY*( 26)Br 4 0.00000 6.04376 149. RY*( 27)Br 4 0.00001 0.61877 150. RY*( 28)Br 4 0.00000 1.85332 151. RY*( 29)Br 4 0.00000 6.04970 152. RY*( 30)Br 4 0.00001 0.73665 153. RY*( 31)Br 4 0.00000 1.87580 154. RY*( 32)Br 4 0.00000 6.02447 155. RY*( 33)Br 4 0.00000 0.82944 156. RY*( 34)Br 4 0.00000 1.69724 157. RY*( 35)Br 4 0.00000 6.03946 158. RY*( 1) H 5 0.00169 0.64933 159. RY*( 2) H 5 0.00021 2.17674 160. RY*( 3) H 5 0.00011 1.85946 161. RY*( 4) H 5 0.00007 2.19102 162. RY*( 5) H 5 0.00006 2.56935 163. RY*( 1) H 6 0.00169 0.64933 164. RY*( 2) H 6 0.00021 2.17674 165. RY*( 3) H 6 0.00011 1.85946 166. RY*( 4) H 6 0.00007 2.19102 167. RY*( 5) H 6 0.00006 2.56935 168. RY*( 1) H 7 0.00169 0.64933 169. RY*( 2) H 7 0.00021 2.17674 170. RY*( 3) H 7 0.00011 1.85946 171. RY*( 4) H 7 0.00007 2.19102 172. RY*( 5) H 7 0.00006 2.56935 173. RY*( 1) H 8 0.00169 0.64933 174. RY*( 2) H 8 0.00021 2.17674 175. RY*( 3) H 8 0.00011 1.85946 176. RY*( 4) H 8 0.00007 2.19102 177. RY*( 5) H 8 0.00006 2.56935 178. BD*( 1) C 1 -Br 2 0.03813 0.02505 179. BD*( 1) C 1 - C 3 0.01507 0.35015 180. BD*( 1) C 1 - H 7 0.01758 0.37457 181. BD*( 1) C 1 - H 8 0.01758 0.37457 182. BD*( 1) C 3 -Br 4 0.03813 0.02505 183. BD*( 1) C 3 - H 5 0.01758 0.37457 184. BD*( 1) C 3 - H 6 0.01758 0.37457 ------------------------------- Total Lewis 85.79271 ( 99.7590%) Valence non-Lewis 0.16166 ( 0.1880%) Rydberg non-Lewis 0.04563 ( 0.0531%) ------------------------------- Total unit 1 86.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-311+G(2d,p)\C2H4Br2\CESCHWARZ\31-Jul- 2019\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conn ectivity\\C2H4Br2\\0,1\C\Br,1,1.988882192\C,1,1.503499341,2,108.837623 4\Br,3,1.988882192,1,108.8376234,2,180.,0\H,3,1.084691152,1,112.740894 1,2,-62.978423,0\H,3,1.084691152,1,112.7408941,2,62.978423,0\H,1,1.084 691152,2,105.7683073,3,121.3824283,0\H,1,1.084691152,2,105.7683073,3,- 121.3824283,0\\Version=EM64L-G09RevD.01\State=1-AG\HF=-5226.9384073\RM SD=8.650e-09\Dipole=0.,0.,0.\Quadrupole=1.4877383,1.4555893,-2.9433276 ,0.,1.8043696,0.\PG=C02H [SGH(C2Br2),X(H4)]\\@ KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 31 18:22:22 2019.