Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3648. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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: EM64W-G09RevD.01 13-Apr-2013 02-Sep-2018 ****************************************** Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------- Al2Br2(Bridge)Cl4_198 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.69425 0. 0. Al -1.69425 0. 0. Br 0. 0. -1.75418 Br 0. 0. 1.75418 Cl 2.73981 1.82021 0. Cl 2.73981 -1.82021 0. Cl -2.73981 -1.82021 0. Cl -2.73981 1.82021 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.694252 0.000000 0.000000 2 13 0 -1.694252 0.000000 0.000000 3 35 0 0.000000 0.000000 -1.754175 4 35 0 0.000000 0.000000 1.754175 5 17 0 2.739808 1.820207 0.000000 6 17 0 2.739808 -1.820207 0.000000 7 17 0 -2.739808 -1.820207 0.000000 8 17 0 -2.739808 1.820207 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.388504 0.000000 3 Br 2.438774 2.438774 0.000000 4 Br 2.438774 2.438774 3.508350 0.000000 5 Cl 2.099129 4.793124 3.727845 3.727845 0.000000 6 Cl 2.099129 4.793124 3.727845 3.727845 3.640414 7 Cl 4.793124 2.099129 3.727845 3.727845 6.578663 8 Cl 4.793124 2.099129 3.727845 3.727845 5.479616 6 7 8 6 Cl 0.000000 7 Cl 5.479616 0.000000 8 Cl 6.578663 3.640414 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.694252 0.000000 0.000000 2 13 0 1.694252 0.000000 0.000000 3 35 0 0.000000 0.000000 1.754175 4 35 0 0.000000 0.000000 -1.754175 5 17 0 -2.739808 1.820207 0.000000 6 17 0 -2.739808 -1.820207 0.000000 7 17 0 2.739808 -1.820207 0.000000 8 17 0 2.739808 1.820207 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5324753 0.3029286 0.2989407 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of B1G symmetry. There are 15 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 8 symmetry adapted cartesian basis functions of AU symmetry. There are 25 symmetry adapted cartesian basis functions of B1U symmetry. There are 24 symmetry adapted cartesian basis functions of B2U symmetry. There are 30 symmetry adapted cartesian basis functions of B3U symmetry. There are 40 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of B1G symmetry. There are 15 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 8 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of B1U symmetry. There are 24 symmetry adapted basis functions of B2U symmetry. There are 30 symmetry adapted basis functions of B3U symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1788.5490111704 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= 174 RedAO= T EigKep= 9.34D-04 NBF= 40 20 15 12 8 25 24 30 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 15 12 8 25 24 30 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 (AG) (B1U) (AG) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3G) (B1G) (B3U) (AG) (B2U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B3U) (AG) (B2G) (B1U) (B2U) (B1G) (B3G) (AU) (B1U) (AG) (B3U) (B2G) (B2U) (B3G) (B3U) (AG) (AG) (B3U) (B2G) (B1U) (B1G) (B2U) (B3U) (B2G) (AG) (B1U) (B2U) (B3G) (B1G) (AU) (B1U) (AG) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B2G) (B2U) (AG) (B1U) (B3G) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (B2G) (AU) (B3G) (B1G) (B2U) Virtual (B3U) (AG) (B1U) (AG) (B2U) (B3U) (B1G) (B2G) (AG) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B3U) (AG) (AU) (B3G) (B2U) (B1U) (B1G) (B1U) (AG) (B3U) (B2G) (B3G) (AG) (AG) (B1U) (B2U) (B3U) (B1G) (AU) (B2U) (B3G) (B1G) (B3U) (B1U) (AU) (AG) (B2G) (B3G) (B2G) (B2U) (B3U) (AG) (AG) (B1G) (B3U) (B1U) (B2U) (B3U) (B2U) (B1G) (AG) (B3U) (AU) (B2U) (B2G) (B3G) (AG) (B1U) (B1G) (B1U) (AG) (B2G) (B1G) (B2U) (B1U) (B3U) (B3G) (AU) (B2G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B1U) (AG) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=130803812. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.54264962 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 82 NBE= 82 NFC= 0 NFV= 0 NROrb= 174 NOA= 82 NOB= 82 NVA= 92 NVB= 92 **** Warning!!: The largest alpha MO coefficient is 0.14227784D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=130694916. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 6.29D-14 8.33D-09 XBig12= 1.01D+02 3.60D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 6.29D-14 8.33D-09 XBig12= 1.16D+01 9.04D-01. 12 vectors produced by pass 2 Test12= 6.29D-14 8.33D-09 XBig12= 8.37D-01 2.50D-01. 12 vectors produced by pass 3 Test12= 6.29D-14 8.33D-09 XBig12= 4.71D-02 5.10D-02. 12 vectors produced by pass 4 Test12= 6.29D-14 8.33D-09 XBig12= 1.05D-03 5.64D-03. 12 vectors produced by pass 5 Test12= 6.29D-14 8.33D-09 XBig12= 3.39D-05 1.11D-03. 12 vectors produced by pass 6 Test12= 6.29D-14 8.33D-09 XBig12= 2.84D-07 1.07D-04. 7 vectors produced by pass 7 Test12= 6.29D-14 8.33D-09 XBig12= 9.14D-10 6.08D-06. 3 vectors produced by pass 8 Test12= 6.29D-14 8.33D-09 XBig12= 3.52D-12 3.16D-07. 2 vectors produced by pass 9 Test12= 6.29D-14 8.33D-09 XBig12= 1.15D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 96 with 12 vectors. Isotropic polarizability for W= 0.000000 111.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (AG) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (B2G) (B1U) (AG) (B2U) (B3G) (B3U) (AG) (B1G) (B3U) (AG) (B2U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (B3U) (B2G) (B1U) (AG) (B2U) (B3G) (AG) (B3U) (B2G) (B1U) (AG) (B3U) (B1G) (B2U) (B3U) (B2G) (B1U) (AG) (B1G) (AU) (B2U) (B3G) (B1U) (AG) (AG) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (AG) (B3U) (B2U) (B2G) (B1G) (AG) (B2G) (B3U) (B1U) (AG) (B2U) (B1G) (B3U) (AG) (AU) (B3G) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B1U) (AG) (B3G) (B3U) (AG) (B1U) (B2U) (AU) (B2U) (B1G) (B3G) (B3U) (B1G) (B1U) (AU) (B2G) (AG) (B3G) (B2G) (B2U) (B3U) (AG) (AG) (B1G) (B3U) (B2U) (B1U) (B3U) (B2U) (B1G) (AG) (AG) (B3U) (AU) (B2G) (B2U) (B3G) (B1U) (B1G) (AG) (B1U) (B1G) (B2G) (B3U) (B1U) (B2U) (B3G) (AU) (B2G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B1U) (AG) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -482.98122-482.98101-101.55073-101.55073-101.55073 Alpha occ. eigenvalues -- -101.55073 -61.94417 -61.94214 -56.45959 -56.45935 Alpha occ. eigenvalues -- -56.45907 -56.45893 -56.45779 -56.45748 -56.16827 Alpha occ. eigenvalues -- -56.16826 -9.46929 -9.46927 -9.46927 -9.46927 Alpha occ. eigenvalues -- -8.65230 -8.65168 -7.22966 -7.22966 -7.22965 Alpha occ. eigenvalues -- -7.22965 -7.22507 -7.22507 -7.22504 -7.22504 Alpha occ. eigenvalues -- -7.22483 -7.22482 -7.22481 -7.22480 -6.59863 Alpha occ. eigenvalues -- -6.59861 -6.59780 -6.59780 -6.59285 -6.59283 Alpha occ. eigenvalues -- -4.24553 -4.24553 -2.80021 -2.80021 -2.79916 Alpha occ. eigenvalues -- -2.79914 -2.79746 -2.79745 -2.71658 -2.71658 Alpha occ. eigenvalues -- -2.71645 -2.71645 -2.71243 -2.71243 -2.71181 Alpha occ. eigenvalues -- -2.71181 -2.71072 -2.71071 -0.85398 -0.83629 Alpha occ. eigenvalues -- -0.82770 -0.82703 -0.82560 -0.82546 -0.49125 Alpha occ. eigenvalues -- -0.48624 -0.43077 -0.42404 -0.41478 -0.39961 Alpha occ. eigenvalues -- -0.39947 -0.38318 -0.36983 -0.36692 -0.35370 Alpha occ. eigenvalues -- -0.35321 -0.34992 -0.34438 -0.34258 -0.33649 Alpha occ. eigenvalues -- -0.33411 -0.33028 Alpha virt. eigenvalues -- -0.05557 -0.05400 -0.02857 0.01776 0.01968 Alpha virt. eigenvalues -- 0.02752 0.03741 0.04023 0.07822 0.09752 Alpha virt. eigenvalues -- 0.14025 0.14220 0.15208 0.15276 0.18610 Alpha virt. eigenvalues -- 0.20573 0.21975 0.25583 0.30732 0.31104 Alpha virt. eigenvalues -- 0.31431 0.32218 0.32760 0.34103 0.34637 Alpha virt. eigenvalues -- 0.35136 0.39412 0.39503 0.41315 0.41663 Alpha virt. eigenvalues -- 0.42994 0.43526 0.45945 0.47579 0.47901 Alpha virt. eigenvalues -- 0.48048 0.49035 0.50099 0.51717 0.53124 Alpha virt. eigenvalues -- 0.55519 0.55582 0.58550 0.58925 0.59161 Alpha virt. eigenvalues -- 0.59569 0.59936 0.61951 0.62813 0.64298 Alpha virt. eigenvalues -- 0.64743 0.65143 0.66686 0.70315 0.72119 Alpha virt. eigenvalues -- 0.72835 0.85071 0.85436 0.85519 0.85576 Alpha virt. eigenvalues -- 0.85590 0.85645 0.85811 0.85874 0.89268 Alpha virt. eigenvalues -- 0.89306 0.93301 0.93349 0.93792 0.93945 Alpha virt. eigenvalues -- 0.93989 0.97244 0.97331 0.98506 1.00830 Alpha virt. eigenvalues -- 1.05688 1.21734 1.22592 1.28072 1.28173 Alpha virt. eigenvalues -- 1.60222 1.70884 2.03354 2.06483 4.24640 Alpha virt. eigenvalues -- 4.26467 4.27888 4.28391 8.67050 8.79191 Alpha virt. eigenvalues -- 75.54480 77.79175 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B1U)--O (AG)--O (B3U)--O (B1G)--O Eigenvalues -- -482.98122-482.98101-101.55073-101.55073-101.55073 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S -0.00001 0.00000 -0.00002 -0.00002 0.00000 3 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 6 3S 0.00024 0.00000 0.00015 0.00011 0.00000 7 3PX 0.00028 0.00000 -0.00002 -0.00004 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00007 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00309 0.00000 -0.00027 -0.00017 0.00000 11 4PX 0.00120 0.00000 0.00006 0.00013 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00025 13 4PZ 0.00000 0.00113 0.00000 0.00000 0.00000 14 5XX -0.00013 0.00000 -0.00004 -0.00004 0.00000 15 5YY 0.00002 0.00000 0.00000 0.00001 0.00000 16 5ZZ -0.00022 0.00000 -0.00006 -0.00005 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 -0.00004 18 5XZ 0.00000 -0.00015 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S -0.00001 0.00000 -0.00002 0.00002 0.00000 22 2PX -0.00002 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 25 3S 0.00024 0.00000 0.00015 -0.00011 0.00000 26 3PX -0.00028 0.00000 0.00002 -0.00004 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 -0.00007 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S 0.00309 0.00000 -0.00027 0.00017 0.00000 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0.00084 Gross orbital populations: 1 1 1 Al 1S 1.99884 2 2S 1.99019 3 2PX 1.98732 4 2PY 1.98861 5 2PZ 1.98722 6 3S 0.88657 7 3PX 0.41066 8 3PY 0.49709 9 3PZ 0.33447 10 4S -0.05433 11 4PX 0.08682 12 4PY 0.03221 13 4PZ 0.07515 14 5XX 0.00699 15 5YY 0.06411 16 5ZZ -0.02267 17 5XY 0.08702 18 5XZ 0.06850 19 5YZ 0.04747 20 2 Al 1S 1.99884 21 2S 1.99019 22 2PX 1.98732 23 2PY 1.98861 24 2PZ 1.98722 25 3S 0.88657 26 3PX 0.41066 27 3PY 0.49709 28 3PZ 0.33447 29 4S -0.05433 30 4PX 0.08682 31 4PY 0.03221 32 4PZ 0.07515 33 5XX 0.00699 34 5YY 0.06411 35 5ZZ -0.02267 36 5XY 0.08702 37 5XZ 0.06850 38 5YZ 0.04747 39 3 Br 1S 2.00288 40 2S 2.19171 41 3S 0.73200 42 4S 1.66191 43 5S 1.21455 44 6S 0.65525 45 7PX 1.99681 46 7PY 1.99732 47 7PZ 1.99698 48 8PX 1.99262 49 8PY 1.99398 50 8PZ 1.99296 51 9PX 0.91746 52 9PY 1.04001 53 9PZ 0.94853 54 10PX 0.70849 55 10PY 0.88493 56 10PZ 0.71881 57 11XX 1.05618 58 11YY 1.05737 59 11ZZ 1.05650 60 11XY 1.99066 61 11XZ 1.99006 62 11YZ 1.99069 63 12XX 0.10657 64 12YY 0.07670 65 12ZZ 0.10741 66 12XY 0.01138 67 12XZ 0.02561 68 12YZ 0.01363 69 4 Br 1S 2.00288 70 2S 2.19171 71 3S 0.73200 72 4S 1.66191 73 5S 1.21455 74 6S 0.65525 75 7PX 1.99681 76 7PY 1.99732 77 7PZ 1.99698 78 8PX 1.99262 79 8PY 1.99398 80 8PZ 1.99296 81 9PX 0.91746 82 9PY 1.04001 83 9PZ 0.94853 84 10PX 0.70849 85 10PY 0.88493 86 10PZ 0.71881 87 11XX 1.05618 88 11YY 1.05737 89 11ZZ 1.05650 90 11XY 1.99066 91 11XZ 1.99006 92 11YZ 1.99069 93 12XX 0.10657 94 12YY 0.07670 95 12ZZ 0.10741 96 12XY 0.01138 97 12XZ 0.02561 98 12YZ 0.01363 99 5 Cl 1S 1.99865 100 2S 1.98843 101 2PX 1.99121 102 2PY 1.99045 103 2PZ 1.99171 104 3S 1.45759 105 3PX 1.22996 106 3PY 1.15593 107 3PZ 1.25803 108 4S 0.53698 109 4PX 0.55535 110 4PY 0.44138 111 4PZ 0.63750 112 5XX -0.01617 113 5YY -0.00444 114 5ZZ -0.02029 115 5XY 0.00449 116 5XZ 0.00061 117 5YZ 0.00150 118 6 Cl 1S 1.99865 119 2S 1.98843 120 2PX 1.99121 121 2PY 1.99045 122 2PZ 1.99171 123 3S 1.45759 124 3PX 1.22996 125 3PY 1.15593 126 3PZ 1.25803 127 4S 0.53698 128 4PX 0.55535 129 4PY 0.44138 130 4PZ 0.63750 131 5XX -0.01617 132 5YY -0.00444 133 5ZZ -0.02029 134 5XY 0.00449 135 5XZ 0.00061 136 5YZ 0.00150 137 7 Cl 1S 1.99865 138 2S 1.98843 139 2PX 1.99121 140 2PY 1.99045 141 2PZ 1.99171 142 3S 1.45759 143 3PX 1.22996 144 3PY 1.15593 145 3PZ 1.25803 146 4S 0.53698 147 4PX 0.55535 148 4PY 0.44138 149 4PZ 0.63750 150 5XX -0.01617 151 5YY -0.00444 152 5ZZ -0.02029 153 5XY 0.00449 154 5XZ 0.00061 155 5YZ 0.00150 156 8 Cl 1S 1.99865 157 2S 1.98843 158 2PX 1.99121 159 2PY 1.99045 160 2PZ 1.99171 161 3S 1.45759 162 3PX 1.22996 163 3PY 1.15593 164 3PZ 1.25803 165 4S 0.53698 166 4PX 0.55535 167 4PY 0.44138 168 4PZ 0.63750 169 5XX -0.01617 170 5YY -0.00444 171 5ZZ -0.02029 172 5XY 0.00449 173 5XZ 0.00061 174 5YZ 0.00150 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.213533 -0.004500 0.223078 0.223078 0.411492 0.411492 2 Al -0.004500 11.213533 0.223078 0.223078 -0.002963 -0.002963 3 Br 0.223078 0.223078 34.800578 -0.043946 -0.018198 -0.018198 4 Br 0.223078 0.223078 -0.043946 34.800578 -0.018198 -0.018198 5 Cl 0.411492 -0.002963 -0.018198 -0.018198 16.844862 -0.018126 6 Cl 0.411492 -0.002963 -0.018198 -0.018198 -0.018126 16.844862 7 Cl -0.002963 0.411492 -0.018198 -0.018198 -0.000002 0.000011 8 Cl -0.002963 0.411492 -0.018198 -0.018198 0.000011 -0.000002 7 8 1 Al -0.002963 -0.002963 2 Al 0.411492 0.411492 3 Br -0.018198 -0.018198 4 Br -0.018198 -0.018198 5 Cl -0.000002 0.000011 6 Cl 0.000011 -0.000002 7 Cl 16.844862 -0.018126 8 Cl -0.018126 16.844862 Mulliken charges: 1 1 Al 0.527753 2 Al 0.527753 3 Br -0.129996 4 Br -0.129996 5 Cl -0.198878 6 Cl -0.198878 7 Cl -0.198878 8 Cl -0.198878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.527753 2 Al 0.527753 3 Br -0.129996 4 Br -0.129996 5 Cl -0.198878 6 Cl -0.198878 7 Cl -0.198878 8 Cl -0.198878 APT charges: 1 1 Al 1.763501 2 Al 1.763501 3 Br -0.585500 4 Br -0.585500 5 Cl -0.589001 6 Cl -0.589001 7 Cl -0.589001 8 Cl -0.589001 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.763501 2 Al 1.763501 3 Br -0.585500 4 Br -0.585500 5 Cl -0.589001 6 Cl -0.589001 7 Cl -0.589001 8 Cl -0.589001 Electronic spatial extent (au): = 3923.0799 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= -123.9896 YY= -120.6178 ZZ= -105.0791 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4274 YY= -4.0556 ZZ= 11.4831 XY= 0.0000 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= -2978.6709 YYYY= -1150.9327 ZZZZ= -754.0482 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -708.7597 XXZZ= -590.2252 YYZZ= -328.2140 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.788549011170D+03 E-N=-2.137135005451D+04 KE= 7.430053720051D+03 Symmetry AG KE= 2.458571327963D+03 Symmetry B1G KE= 4.770757084542D+02 Symmetry B2G KE= 3.989976265962D+02 Symmetry B3G KE= 3.800066933665D+02 Symmetry AU KE= 8.840525823900D+01 Symmetry B1U KE= 1.911607148803D+03 Symmetry B2U KE= 7.683030424595D+02 Symmetry B3U KE= 9.470869141700D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -482.981223 583.761431 2 (B1U)--O -482.981007 583.702895 3 (AG)--O -101.550727 136.906761 4 (B3U)--O -101.550726 136.906757 5 (B1G)--O -101.550726 136.906869 6 (B2U)--O -101.550726 136.906853 7 (AG)--O -61.944175 119.363510 8 (B1U)--O -61.942136 119.471434 9 (B3U)--O -56.459589 117.116185 10 (B2G)--O -56.459346 117.125955 11 (B1U)--O -56.459066 117.126782 12 (AG)--O -56.458928 117.132363 13 (B2U)--O -56.457794 117.134112 14 (B3G)--O -56.457484 117.146501 15 (B3U)--O -56.168266 79.150141 16 (AG)--O -56.168264 79.150367 17 (B1G)--O -9.469288 21.543514 18 (B3U)--O -9.469273 21.544336 19 (AG)--O -9.469270 21.544270 20 (B2U)--O -9.469267 21.544136 21 (AG)--O -8.652299 27.582812 22 (B1U)--O -8.651680 27.599661 23 (B2U)--O -7.229663 20.536718 24 (B1G)--O -7.229662 20.536964 25 (B3U)--O -7.229649 20.538730 26 (AG)--O -7.229648 20.538934 27 (B2G)--O -7.225066 20.547142 28 (B1U)--O -7.225066 20.547207 29 (B3G)--O -7.225042 20.551450 30 (AU)--O -7.225038 20.551984 31 (B3U)--O -7.224828 20.544824 32 (AG)--O -7.224816 20.547053 33 (B2U)--O -7.224807 20.548646 34 (B1G)--O -7.224800 20.549773 35 (B3U)--O -6.598625 26.127511 36 (B2G)--O -6.598611 26.131523 37 (B1U)--O -6.597804 26.132595 38 (AG)--O -6.597796 26.135239 39 (B2U)--O -6.592851 26.141984 40 (B3G)--O -6.592831 26.147532 41 (AG)--O -4.245533 10.772915 42 (B3U)--O -4.245531 10.772667 43 (B2G)--O -2.800210 9.816088 44 (B1U)--O -2.800209 9.815380 45 (AG)--O -2.799159 9.806561 46 (B3U)--O -2.799144 9.809381 47 (B1G)--O -2.797459 9.806326 48 (B2U)--O -2.797454 9.806908 49 (B3U)--O -2.716584 21.383421 50 (B2G)--O -2.716584 21.383829 51 (B1U)--O -2.716455 21.392784 52 (AG)--O -2.716452 21.392190 53 (B1G)--O -2.712432 21.397179 54 (AU)--O -2.712428 21.399166 55 (B2U)--O -2.711806 21.397492 56 (B3G)--O -2.711806 21.399012 57 (B1U)--O -2.710718 21.395931 58 (AG)--O -2.710714 21.397032 59 (AG)--O -0.853981 3.259868 60 (B3U)--O -0.836292 3.007073 61 (AG)--O -0.827698 3.345298 62 (B1U)--O -0.827034 3.866383 63 (B2U)--O -0.825595 3.138141 64 (B1G)--O -0.825462 3.141384 65 (B3U)--O -0.491246 2.039316 66 (AG)--O -0.486237 2.246455 67 (B2G)--O -0.430769 2.123938 68 (AG)--O -0.424042 2.217309 69 (B2U)--O -0.414777 2.143778 70 (B1G)--O -0.399612 2.320432 71 (B3U)--O -0.399470 2.326068 72 (B1U)--O -0.383180 2.517146 73 (B3G)--O -0.369834 2.287406 74 (B2U)--O -0.366919 2.395420 75 (AG)--O -0.353704 2.185295 76 (B1U)--O -0.353211 2.235376 77 (B3U)--O -0.349917 2.277047 78 (AU)--O -0.344379 2.251479 79 (B2G)--O -0.342585 2.370339 80 (B1G)--O -0.336485 2.335413 81 (B3G)--O -0.334114 2.471445 82 (B2U)--O -0.330282 2.457334 83 (AG)--V -0.055575 2.391550 84 (B3U)--V -0.054003 2.535203 85 (B1U)--V -0.028567 1.578833 86 (AG)--V 0.017755 1.749125 87 (B3U)--V 0.019675 1.240244 88 (B2U)--V 0.027515 1.475114 89 (B2G)--V 0.037410 1.867158 90 (B1G)--V 0.040225 1.234020 91 (AG)--V 0.078216 1.122135 92 (B2G)--V 0.097515 0.944689 93 (B3U)--V 0.140252 1.463838 94 (B1U)--V 0.142199 1.224961 95 (AG)--V 0.152077 1.363871 96 (B2U)--V 0.152759 1.366482 97 (B1G)--V 0.186102 1.535966 98 (B3U)--V 0.205731 1.278365 99 (AG)--V 0.219745 1.681646 100 (AU)--V 0.255831 1.717988 101 (B3G)--V 0.307322 1.884716 102 (B2U)--V 0.311045 1.749160 103 (B1G)--V 0.314311 1.708846 104 (AG)--V 0.322178 1.847314 105 (B1U)--V 0.327603 2.006990 106 (B3U)--V 0.341031 1.653548 107 (B2G)--V 0.346371 1.484868 108 (B1U)--V 0.351360 1.745428 109 (AG)--V 0.394121 2.626731 110 (B3G)--V 0.395030 2.815509 111 (B3U)--V 0.413149 2.056717 112 (AG)--V 0.416634 2.094274 113 (B1U)--V 0.429937 2.184044 114 (B2U)--V 0.435258 2.845911 115 (AU)--V 0.459448 2.280185 116 (B2U)--V 0.475788 2.294942 117 (B1G)--V 0.479010 2.092262 118 (B3G)--V 0.480480 2.096660 119 (B3U)--V 0.490352 1.943989 120 (B1G)--V 0.500992 2.717514 121 (B1U)--V 0.517171 2.878799 122 (AU)--V 0.531236 2.310206 123 (B2G)--V 0.555189 2.911896 124 (AG)--V 0.555823 2.740621 125 (B3G)--V 0.585497 3.027919 126 (B2G)--V 0.589252 3.393402 127 (B2U)--V 0.591609 2.775214 128 (B3U)--V 0.595688 2.762042 129 (AG)--V 0.599362 2.120557 130 (AG)--V 0.619505 2.871435 131 (B1G)--V 0.628125 3.108385 132 (B3U)--V 0.642983 3.198067 133 (B2U)--V 0.647427 3.150849 134 (B1U)--V 0.651431 3.201961 135 (B3U)--V 0.666855 2.560262 136 (B2U)--V 0.703147 2.964035 137 (B1G)--V 0.721192 2.557527 138 (AG)--V 0.728353 2.711788 139 (AG)--V 0.850707 2.787073 140 (B3U)--V 0.854362 2.694826 141 (AU)--V 0.855194 2.625215 142 (B2G)--V 0.855756 2.645679 143 (B2U)--V 0.855898 2.629007 144 (B3G)--V 0.856449 2.629343 145 (B1U)--V 0.858109 2.692734 146 (B1G)--V 0.858736 2.627791 147 (AG)--V 0.892681 2.919225 148 (B1U)--V 0.893056 2.719967 149 (B1G)--V 0.933011 2.792974 150 (B2G)--V 0.933485 2.730025 151 (B3U)--V 0.937922 3.100508 152 (B1U)--V 0.939453 2.619530 153 (B2U)--V 0.939890 2.799600 154 (B3G)--V 0.972445 2.637403 155 (AU)--V 0.973313 2.647554 156 (B2G)--V 0.985060 2.987054 157 (AG)--V 1.008295 2.778448 158 (B3U)--V 1.056876 3.042561 159 (AG)--V 1.217343 3.173537 160 (B3U)--V 1.225919 3.155178 161 (B1G)--V 1.280721 3.216020 162 (B2U)--V 1.281725 3.191559 163 (B1U)--V 1.602218 6.561590 164 (AG)--V 1.708843 6.626925 165 (B3U)--V 2.033541 6.188448 166 (AG)--V 2.064829 6.153150 167 (B2U)--V 4.246397 14.866411 168 (AG)--V 4.264675 14.858996 169 (B3U)--V 4.278883 14.847896 170 (B1G)--V 4.283906 14.776370 171 (B1U)--V 8.670505 33.715926 172 (AG)--V 8.791907 34.066305 173 (B1U)--V 75.544804 346.962867 174 (AG)--V 77.791749 355.694639 Total kinetic energy from orbitals= 7.430053720051D+03 Exact polarizability: 128.059 0.000 113.172 0.000 0.000 93.879 Approx polarizability: 171.857 0.000 173.017 0.000 0.000 145.866 ******************************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 Analyzing the SCF density Job title: Al2Br2(Bridge)Cl4_198 Storage needed: 91788 in NPA, 121720 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.47155 2 Al 1 S Cor( 2S) 1.99959 -4.90795 3 Al 1 S Val( 3S) 0.62445 -0.22497 4 Al 1 S Ryd( 4S) 0.00130 0.15837 5 Al 1 S Ryd( 5S) 0.00001 1.99622 6 Al 1 px Cor( 2p) 1.99993 -2.79632 7 Al 1 px Val( 3p) 0.32327 -0.05377 8 Al 1 px Ryd( 4p) 0.00476 0.17355 9 Al 1 py Cor( 2p) 1.99997 -2.79344 10 Al 1 py Val( 3p) 0.33275 -0.02438 11 Al 1 py Ryd( 4p) 0.00769 0.18026 12 Al 1 pz Cor( 2p) 1.99993 -2.79833 13 Al 1 pz Val( 3p) 0.31954 -0.06965 14 Al 1 pz Ryd( 4p) 0.00417 0.14021 15 Al 1 dxy Ryd( 3d) 0.01411 0.54183 16 Al 1 dxz Ryd( 3d) 0.01117 0.49046 17 Al 1 dyz Ryd( 3d) 0.00899 0.41865 18 Al 1 dx2y2 Ryd( 3d) 0.01505 0.47751 19 Al 1 dz2 Ryd( 3d) 0.00500 0.47651 20 Al 2 S Cor( 1S) 2.00000 -55.47155 21 Al 2 S Cor( 2S) 1.99959 -4.90795 22 Al 2 S Val( 3S) 0.62445 -0.22497 23 Al 2 S Ryd( 4S) 0.00130 0.15837 24 Al 2 S Ryd( 5S) 0.00001 1.99622 25 Al 2 px Cor( 2p) 1.99993 -2.79632 26 Al 2 px Val( 3p) 0.32327 -0.05377 27 Al 2 px Ryd( 4p) 0.00476 0.17355 28 Al 2 py Cor( 2p) 1.99997 -2.79344 29 Al 2 py Val( 3p) 0.33275 -0.02438 30 Al 2 py Ryd( 4p) 0.00769 0.18026 31 Al 2 pz Cor( 2p) 1.99993 -2.79833 32 Al 2 pz Val( 3p) 0.31954 -0.06965 33 Al 2 pz Ryd( 4p) 0.00417 0.14021 34 Al 2 dxy Ryd( 3d) 0.01411 0.54183 35 Al 2 dxz Ryd( 3d) 0.01117 0.49046 36 Al 2 dyz Ryd( 3d) 0.00899 0.41865 37 Al 2 dx2y2 Ryd( 3d) 0.01505 0.47751 38 Al 2 dz2 Ryd( 3d) 0.00500 0.47651 39 Br 3 S Cor( 1S) 2.00000 -476.58798 40 Br 3 S Cor( 2S) 1.99992 -68.16230 41 Br 3 S Cor( 3S) 1.99979 -8.37792 42 Br 3 S Val( 4S) 1.86525 -1.17394 43 Br 3 S Ryd( 5S) 0.00062 2.50759 44 Br 3 S Ryd( 6S) 0.00009 18.74770 45 Br 3 S Ryd( 8S) 0.00000 44.01867 46 Br 3 S Ryd( 7S) 0.00000 21.89458 47 Br 3 px Cor( 2p) 1.99999 -54.68385 48 Br 3 px Cor( 3p) 1.99990 -8.36679 49 Br 3 px Val( 4p) 1.71614 -0.37499 50 Br 3 px Ryd( 5p) 0.00013 0.70246 51 Br 3 py Cor( 2p) 2.00000 -54.68165 52 Br 3 py Cor( 3p) 1.99998 -8.36213 53 Br 3 py Val( 4p) 1.94212 -0.36133 54 Br 3 py Ryd( 5p) 0.00006 0.55924 55 Br 3 pz Cor( 2p) 1.99999 -54.68320 56 Br 3 pz Cor( 3p) 1.99995 -8.36632 57 Br 3 pz Val( 4p) 1.80082 -0.38504 58 Br 3 pz Ryd( 5p) 0.00016 0.87446 59 Br 3 dxy Cor( 3d) 1.99999 -2.71241 60 Br 3 dxy Ryd( 4d) 0.00042 0.47025 61 Br 3 dxz Cor( 3d) 1.99993 -2.71647 62 Br 3 dxz Ryd( 4d) 0.00439 0.74117 63 Br 3 dyz Cor( 3d) 1.99999 -2.71179 64 Br 3 dyz Ryd( 4d) 0.00270 0.46193 65 Br 3 dx2y2 Cor( 3d) 1.99998 -2.71245 66 Br 3 dx2y2 Ryd( 4d) 0.00065 0.53682 67 Br 3 dz2 Cor( 3d) 1.99998 -2.71466 68 Br 3 dz2 Ryd( 4d) 0.00348 0.54071 69 Br 4 S Cor( 1S) 2.00000 -476.58798 70 Br 4 S Cor( 2S) 1.99992 -68.16230 71 Br 4 S Cor( 3S) 1.99979 -8.37792 72 Br 4 S Val( 4S) 1.86525 -1.17394 73 Br 4 S Ryd( 5S) 0.00062 2.50759 74 Br 4 S Ryd( 6S) 0.00009 18.74770 75 Br 4 S Ryd( 8S) 0.00000 44.01867 76 Br 4 S Ryd( 7S) 0.00000 21.89458 77 Br 4 px Cor( 2p) 1.99999 -54.68385 78 Br 4 px Cor( 3p) 1.99990 -8.36679 79 Br 4 px Val( 4p) 1.71614 -0.37499 80 Br 4 px Ryd( 5p) 0.00013 0.70246 81 Br 4 py Cor( 2p) 2.00000 -54.68165 82 Br 4 py Cor( 3p) 1.99998 -8.36213 83 Br 4 py Val( 4p) 1.94212 -0.36133 84 Br 4 py Ryd( 5p) 0.00006 0.55924 85 Br 4 pz Cor( 2p) 1.99999 -54.68320 86 Br 4 pz Cor( 3p) 1.99995 -8.36632 87 Br 4 pz Val( 4p) 1.80082 -0.38504 88 Br 4 pz Ryd( 5p) 0.00016 0.87446 89 Br 4 dxy Cor( 3d) 1.99999 -2.71241 90 Br 4 dxy Ryd( 4d) 0.00042 0.47025 91 Br 4 dxz Cor( 3d) 1.99993 -2.71647 92 Br 4 dxz Ryd( 4d) 0.00439 0.74117 93 Br 4 dyz Cor( 3d) 1.99999 -2.71179 94 Br 4 dyz Ryd( 4d) 0.00270 0.46193 95 Br 4 dx2y2 Cor( 3d) 1.99998 -2.71245 96 Br 4 dx2y2 Ryd( 4d) 0.00065 0.53682 97 Br 4 dz2 Cor( 3d) 1.99998 -2.71466 98 Br 4 dz2 Ryd( 4d) 0.00348 0.54071 99 Cl 5 S Cor( 1S) 2.00000 -100.48617 100 Cl 5 S Cor( 2S) 1.99978 -10.18451 101 Cl 5 S Val( 3S) 1.88728 -1.09001 102 Cl 5 S Ryd( 4S) 0.00015 0.71722 103 Cl 5 S Ryd( 5S) 0.00001 4.24997 104 Cl 5 px Cor( 2p) 1.99997 -7.22205 105 Cl 5 px Val( 3p) 1.88246 -0.34542 106 Cl 5 px Ryd( 4p) 0.00044 0.56999 107 Cl 5 py Cor( 2p) 1.99995 -7.22416 108 Cl 5 py Val( 3p) 1.79376 -0.36290 109 Cl 5 py Ryd( 4p) 0.00105 0.50333 110 Cl 5 pz Cor( 2p) 1.99999 -7.22115 111 Cl 5 pz Val( 3p) 1.92496 -0.33848 112 Cl 5 pz Ryd( 4p) 0.00031 0.52532 113 Cl 5 dxy Ryd( 3d) 0.00216 0.99687 114 Cl 5 dxz Ryd( 3d) 0.00034 0.86617 115 Cl 5 dyz Ryd( 3d) 0.00092 0.88413 116 Cl 5 dx2y2 Ryd( 3d) 0.00159 0.93202 117 Cl 5 dz2 Ryd( 3d) 0.00080 0.91544 118 Cl 6 S Cor( 1S) 2.00000 -100.48617 119 Cl 6 S Cor( 2S) 1.99978 -10.18451 120 Cl 6 S Val( 3S) 1.88728 -1.09001 121 Cl 6 S Ryd( 4S) 0.00015 0.71722 122 Cl 6 S Ryd( 5S) 0.00001 4.24997 123 Cl 6 px Cor( 2p) 1.99997 -7.22205 124 Cl 6 px Val( 3p) 1.88246 -0.34542 125 Cl 6 px Ryd( 4p) 0.00044 0.56999 126 Cl 6 py Cor( 2p) 1.99995 -7.22416 127 Cl 6 py Val( 3p) 1.79376 -0.36290 128 Cl 6 py Ryd( 4p) 0.00105 0.50333 129 Cl 6 pz Cor( 2p) 1.99999 -7.22115 130 Cl 6 pz Val( 3p) 1.92496 -0.33848 131 Cl 6 pz Ryd( 4p) 0.00031 0.52532 132 Cl 6 dxy Ryd( 3d) 0.00216 0.99687 133 Cl 6 dxz Ryd( 3d) 0.00034 0.86617 134 Cl 6 dyz Ryd( 3d) 0.00092 0.88413 135 Cl 6 dx2y2 Ryd( 3d) 0.00159 0.93202 136 Cl 6 dz2 Ryd( 3d) 0.00080 0.91544 137 Cl 7 S Cor( 1S) 2.00000 -100.48617 138 Cl 7 S Cor( 2S) 1.99978 -10.18451 139 Cl 7 S Val( 3S) 1.88728 -1.09001 140 Cl 7 S Ryd( 4S) 0.00015 0.71722 141 Cl 7 S Ryd( 5S) 0.00001 4.24997 142 Cl 7 px Cor( 2p) 1.99997 -7.22205 143 Cl 7 px Val( 3p) 1.88246 -0.34542 144 Cl 7 px Ryd( 4p) 0.00044 0.56999 145 Cl 7 py Cor( 2p) 1.99995 -7.22416 146 Cl 7 py Val( 3p) 1.79376 -0.36290 147 Cl 7 py Ryd( 4p) 0.00105 0.50333 148 Cl 7 pz Cor( 2p) 1.99999 -7.22115 149 Cl 7 pz Val( 3p) 1.92496 -0.33848 150 Cl 7 pz Ryd( 4p) 0.00031 0.52532 151 Cl 7 dxy Ryd( 3d) 0.00216 0.99687 152 Cl 7 dxz Ryd( 3d) 0.00034 0.86617 153 Cl 7 dyz Ryd( 3d) 0.00092 0.88413 154 Cl 7 dx2y2 Ryd( 3d) 0.00159 0.93202 155 Cl 7 dz2 Ryd( 3d) 0.00080 0.91544 156 Cl 8 S Cor( 1S) 2.00000 -100.48617 157 Cl 8 S Cor( 2S) 1.99978 -10.18451 158 Cl 8 S Val( 3S) 1.88728 -1.09001 159 Cl 8 S Ryd( 4S) 0.00015 0.71722 160 Cl 8 S Ryd( 5S) 0.00001 4.24997 161 Cl 8 px Cor( 2p) 1.99997 -7.22205 162 Cl 8 px Val( 3p) 1.88246 -0.34542 163 Cl 8 px Ryd( 4p) 0.00044 0.56999 164 Cl 8 py Cor( 2p) 1.99995 -7.22416 165 Cl 8 py Val( 3p) 1.79376 -0.36290 166 Cl 8 py Ryd( 4p) 0.00105 0.50333 167 Cl 8 pz Cor( 2p) 1.99999 -7.22115 168 Cl 8 pz Val( 3p) 1.92496 -0.33848 169 Cl 8 pz Ryd( 4p) 0.00031 0.52532 170 Cl 8 dxy Ryd( 3d) 0.00216 0.99687 171 Cl 8 dxz Ryd( 3d) 0.00034 0.86617 172 Cl 8 dyz Ryd( 3d) 0.00092 0.88413 173 Cl 8 dx2y2 Ryd( 3d) 0.00159 0.93202 174 Cl 8 dz2 Ryd( 3d) 0.00080 0.91544 WARNING: Population inversion found on atom Br 3 Population inversion found on atom Br 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.32831 9.99942 1.60001 0.07226 11.67169 Al 2 1.32831 9.99942 1.60001 0.07226 11.67169 Br 3 -0.33643 27.99939 7.32433 0.01271 35.33643 Br 4 -0.33643 27.99939 7.32433 0.01271 35.33643 Cl 5 -0.49594 9.99970 7.48847 0.00777 17.49594 Cl 6 -0.49594 9.99970 7.48847 0.00777 17.49594 Cl 7 -0.49594 9.99970 7.48847 0.00777 17.49594 Cl 8 -0.49594 9.99970 7.48847 0.00777 17.49594 ======================================================================= * Total * 0.00000 115.99641 47.80257 0.20102 164.00000 Natural Population -------------------------------------------------------- Core 115.99641 ( 99.9969% of 116) Valence 47.80257 ( 99.5887% of 48) Natural Minimal Basis 163.79898 ( 99.8774% of 164) Natural Rydberg Basis 0.20102 ( 0.1226% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.62)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.62)3p( 0.98)3d( 0.05)4p( 0.02) Br 3 [core]4S( 1.87)4p( 5.46)4d( 0.01) Br 4 [core]4S( 1.87)4p( 5.46)4d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 7 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 8 [core]3S( 1.89)3p( 5.60)3d( 0.01) 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) 1.90 162.98521 1.01479 58 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 115.99640 ( 99.997% of 116) Valence Lewis 46.98882 ( 97.893% of 48) ================== ============================ Total Lewis 162.98521 ( 99.381% of 164) ----------------------------------------------------- Valence non-Lewis 0.83471 ( 0.509% of 164) Rydberg non-Lewis 0.18007 ( 0.110% of 164) ================== ============================ Total non-Lewis 1.01479 ( 0.619% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96378) BD ( 1)Al 1 -Br 3 ( 14.13%) 0.3759*Al 1 s( 20.28%)p 3.80( 76.98%)d 0.14( 2.74%) 0.0000 0.0008 -0.4497 -0.0239 -0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 -0.0002 -0.6926 -0.0416 0.0000 -0.1361 0.0000 -0.0820 -0.0465 ( 85.87%) 0.9267*Br 3 s( 19.84%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4453 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.5485 0.0041 0.0000 0.0000 0.0000 -0.0353 0.0000 0.0000 0.0000 -0.0110 0.0001 -0.0258 2. (1.96378) BD ( 1)Al 1 -Br 4 ( 14.13%) 0.3759*Al 1 s( 20.28%)p 3.80( 76.98%)d 0.14( 2.74%) 0.0000 0.0008 -0.4497 -0.0239 -0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 0.0002 0.6926 0.0416 0.0000 0.1361 0.0000 -0.0820 -0.0465 ( 85.87%) 0.9267*Br 4 s( 19.84%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4453 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.5485 -0.0041 0.0000 0.0000 0.0000 0.0353 0.0000 0.0000 0.0000 -0.0110 0.0001 -0.0258 3. (1.97664) BD ( 1)Al 1 -Cl 5 ( 17.14%) 0.4140*Al 1 s( 29.73%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5450 -0.0168 -0.0017 0.0000 -0.4366 -0.0251 0.0000 0.6953 0.0441 0.0000 0.0000 0.0000 -0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 82.86%) 0.9103*Cl 5 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5380 -0.0004 -0.0024 0.0000 0.4300 -0.0096 0.0000 -0.7233 0.0227 0.0000 0.0000 0.0000 -0.0323 0.0000 0.0000 -0.0176 -0.0208 4. (1.97664) BD ( 1)Al 1 -Cl 6 ( 17.14%) 0.4140*Al 1 s( 29.73%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5450 -0.0168 -0.0017 0.0000 -0.4366 -0.0251 0.0000 -0.6953 -0.0441 0.0000 0.0000 0.0000 0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 82.86%) 0.9103*Cl 6 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5380 -0.0004 -0.0024 0.0000 0.4300 -0.0096 0.0000 0.7233 -0.0227 0.0000 0.0000 0.0000 0.0323 0.0000 0.0000 -0.0176 -0.0208 5. (1.96378) BD ( 1)Al 2 -Br 3 ( 14.13%) 0.3759*Al 2 s( 20.28%)p 3.80( 76.98%)d 0.14( 2.74%) 0.0000 -0.0008 0.4497 0.0239 0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 0.0002 0.6926 0.0416 0.0000 -0.1361 0.0000 0.0820 0.0465 ( 85.87%) 0.9267*Br 3 s( 19.84%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4453 0.0088 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.5485 -0.0041 0.0000 0.0000 0.0000 -0.0353 0.0000 0.0000 0.0000 0.0110 -0.0001 0.0258 6. (1.96378) BD ( 1)Al 2 -Br 4 ( 14.13%) 0.3759*Al 2 s( 20.28%)p 3.80( 76.98%)d 0.14( 2.74%) 0.0000 -0.0008 0.4497 0.0239 0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 -0.0002 -0.6926 -0.0416 0.0000 0.1361 0.0000 0.0820 0.0465 ( 85.87%) 0.9267*Br 4 s( 19.84%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4453 0.0088 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.5485 0.0041 0.0000 0.0000 0.0000 0.0353 0.0000 0.0000 0.0000 0.0110 -0.0001 0.0258 7. (1.97664) BD ( 1)Al 2 -Cl 7 ( 17.14%) 0.4140*Al 2 s( 29.73%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5450 -0.0168 -0.0017 0.0000 0.4366 0.0251 0.0000 -0.6953 -0.0441 0.0000 0.0000 0.0000 -0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 82.86%) 0.9103*Cl 7 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5380 -0.0004 -0.0024 0.0000 -0.4300 0.0096 0.0000 0.7233 -0.0227 0.0000 0.0000 0.0000 -0.0323 0.0000 0.0000 -0.0176 -0.0208 8. (1.97664) BD ( 1)Al 2 -Cl 8 ( 17.14%) 0.4140*Al 2 s( 29.73%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5450 -0.0168 -0.0017 0.0000 0.4366 0.0251 0.0000 0.6953 0.0441 0.0000 0.0000 0.0000 0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 82.86%) 0.9103*Cl 8 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5380 -0.0004 -0.0024 0.0000 -0.4300 0.0096 0.0000 -0.7233 0.0227 0.0000 0.0000 0.0000 0.0323 0.0000 0.0000 -0.0176 -0.0208 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99959) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 11. (1.99993) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 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 13. (1.99992) CR ( 5)Al 1 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 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 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 15. (1.99959) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 16. (1.99993) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99997) CR ( 4)Al 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99992) CR ( 5)Al 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 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Br 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99992) CR ( 2)Br 3 s(100.00%) 0.0000 1.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99979) CR ( 3)Br 3 s(100.00%)p 0.00( 0.00%) 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99999) CR ( 4)Br 3 s( 0.00%)p 1.00(100.00%) 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 23. (1.99990) CR ( 5)Br 3 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 0.0001 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 24. (2.00000) CR ( 6)Br 3 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 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 25. (1.99998) CR ( 7)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 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 26. (1.99999) CR ( 8)Br 3 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 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 27. (1.99995) CR ( 9)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 28. (1.99999) CR (10)Br 3 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99993) CR (11)Br 3 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99999) CR (12)Br 3 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 -0.0002 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 31. (1.99998) CR (13)Br 3 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 32. (1.99998) CR (14)Br 3 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 33. (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 34. (1.99992) CR ( 2)Br 4 s(100.00%) 0.0000 1.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99979) CR ( 3)Br 4 s(100.00%)p 0.00( 0.00%) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99999) 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 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 37. (1.99990) 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 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 38. (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 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 39. (1.99998) 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 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 40. (1.99999) 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 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 41. (1.99995) CR ( 9)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -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 42. (1.99999) 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 0.0000 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 43. (1.99993) 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (1.99999) 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 0.0002 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 45. (1.99998) 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 0.0000 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 1.0000 0.0000 0.0000 0.0000 46. (1.99998) 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 47. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.99978) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.99997) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 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 50. (1.99995) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.99999) CR ( 5)Cl 5 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (1.99978) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99997) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 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 55. (1.99995) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (1.99999) CR ( 5)Cl 6 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (2.00000) CR ( 1)Cl 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (1.99978) CR ( 2)Cl 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. (1.99997) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 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 60. (1.99995) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. (1.99999) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. (2.00000) CR ( 1)Cl 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99978) CR ( 2)Cl 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99997) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 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 65. (1.99995) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. (1.99999) CR ( 5)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. (1.98128) LP ( 1)Br 3 s( 60.32%)p 0.66( 39.63%)d 0.00( 0.05%) 0.0000 -0.0001 0.0001 0.7766 -0.0083 0.0018 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.6295 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0040 0.0000 -0.0211 68. (1.94464) LP ( 2)Br 3 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9994 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0358 0.0000 0.0000 0.0000 0.0000 69. (1.98128) LP ( 1)Br 4 s( 60.32%)p 0.66( 39.63%)d 0.00( 0.05%) 0.0000 -0.0001 0.0001 0.7766 -0.0083 0.0018 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.6295 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0040 0.0000 -0.0211 70. (1.94464) LP ( 2)Br 4 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9994 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0358 0.0000 0.0000 0.0000 0.0000 71. (1.98375) LP ( 1)Cl 5 s( 70.97%)p 0.41( 29.01%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0012 -0.0001 -0.2499 0.0039 0.0002 0.4771 -0.0075 0.0000 0.0000 0.0000 0.0093 0.0000 0.0000 0.0058 0.0065 72. (1.93370) LP ( 2)Cl 5 s( 0.06%)p99.99( 99.88%)d 0.99( 0.06%) 0.0000 0.0000 0.0245 -0.0004 0.0003 0.0000 -0.8669 -0.0093 0.0000 -0.4972 -0.0050 0.0000 0.0000 0.0000 0.0114 0.0000 0.0000 -0.0215 0.0004 73. (1.92637) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 0.0123 -0.0211 0.0000 0.0000 74. (1.98375) LP ( 1)Cl 6 s( 70.97%)p 0.41( 29.01%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0012 -0.0001 -0.2499 0.0039 -0.0002 -0.4771 0.0075 0.0000 0.0000 0.0000 -0.0093 0.0000 0.0000 0.0058 0.0065 75. (1.93370) LP ( 2)Cl 6 s( 0.06%)p99.99( 99.88%)d 0.99( 0.06%) 0.0000 0.0000 0.0245 -0.0004 0.0003 0.0000 -0.8669 -0.0093 0.0000 0.4972 0.0050 0.0000 0.0000 0.0000 -0.0114 0.0000 0.0000 -0.0215 0.0004 76. (1.92637) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 0.0123 0.0211 0.0000 0.0000 77. (1.98375) LP ( 1)Cl 7 s( 70.97%)p 0.41( 29.01%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0012 0.0001 0.2499 -0.0039 -0.0002 -0.4771 0.0075 0.0000 0.0000 0.0000 0.0093 0.0000 0.0000 0.0058 0.0065 78. (1.93370) LP ( 2)Cl 7 s( 0.06%)p99.99( 99.88%)d 0.99( 0.06%) 0.0000 0.0000 0.0245 -0.0004 0.0003 0.0000 0.8669 0.0093 0.0000 0.4972 0.0050 0.0000 0.0000 0.0000 0.0114 0.0000 0.0000 -0.0215 0.0004 79. (1.92637) LP ( 3)Cl 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 -0.0123 0.0211 0.0000 0.0000 80. (1.98375) LP ( 1)Cl 8 s( 70.97%)p 0.41( 29.01%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0012 0.0001 0.2499 -0.0039 0.0002 0.4771 -0.0075 0.0000 0.0000 0.0000 -0.0093 0.0000 0.0000 0.0058 0.0065 81. (1.93370) LP ( 2)Cl 8 s( 0.06%)p99.99( 99.88%)d 0.99( 0.06%) 0.0000 0.0000 0.0245 -0.0004 0.0003 0.0000 0.8669 0.0093 0.0000 -0.4972 -0.0050 0.0000 0.0000 0.0000 -0.0114 0.0000 0.0000 -0.0215 0.0004 82. (1.92637) LP ( 3)Cl 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 -0.0123 -0.0211 0.0000 0.0000 83. (0.02418) RY*( 1)Al 1 s( 0.48%)p34.18( 16.56%)d99.99( 82.96%) 0.0000 0.0000 0.0299 0.0628 0.0027 0.0000 -0.1954 0.3570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8600 0.2999 84. (0.02085) RY*( 2)Al 1 s( 0.00%)p 1.00( 31.02%)d 2.22( 68.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1777 -0.5278 0.0000 0.0000 0.0000 0.8306 0.0000 0.0000 0.0000 0.0000 85. (0.02017) RY*( 3)Al 1 s( 0.00%)p 1.00( 19.31%)d 4.18( 80.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2000 0.3913 0.0000 0.8983 0.0000 0.0000 0.0000 86. (0.00899) RY*( 4)Al 1 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 1.0000 0.0000 0.0000 87. (0.00372) RY*( 5)Al 1 s( 10.16%)p 3.27( 33.26%)d 5.57( 56.58%) 0.0000 0.0000 0.0181 0.3181 0.0118 0.0000 -0.0244 0.5762 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4726 0.5852 88. (0.00371) RY*( 6)Al 1 s( 0.00%)p 1.00( 71.90%)d 0.39( 28.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0383 0.8471 0.0000 0.0000 0.0000 0.5301 0.0000 0.0000 0.0000 0.0000 89. (0.00216) RY*( 7)Al 1 s( 0.00%)p 1.00( 84.39%)d 0.18( 15.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0225 0.9184 0.0000 -0.3950 0.0000 0.0000 0.0000 90. (0.00197) RY*( 8)Al 1 s( 0.09%)p99.99( 50.20%)d99.99( 49.70%) 0.0000 0.0000 0.0141 0.0250 0.0101 0.0000 -0.0586 -0.7061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0318 0.7043 91. (0.00067) RY*( 9)Al 1 s( 89.37%)p 0.05( 4.05%)d 0.07( 6.58%) 0.0000 0.0000 -0.0118 0.9429 -0.0672 0.0000 -0.0197 -0.2002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0937 -0.2389 92. (0.00001) RY*(10)Al 1 s( 99.87%)p 0.00( 0.02%)d 0.00( 0.11%) 93. (0.02418) RY*( 1)Al 2 s( 0.48%)p34.18( 16.56%)d99.99( 82.96%) 0.0000 0.0000 0.0299 0.0628 0.0027 0.0000 0.1954 -0.3570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8600 0.2999 94. (0.02085) RY*( 2)Al 2 s( 0.00%)p 1.00( 31.02%)d 2.22( 68.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1777 0.5278 0.0000 0.0000 0.0000 0.8306 0.0000 0.0000 0.0000 0.0000 95. (0.02017) RY*( 3)Al 2 s( 0.00%)p 1.00( 19.31%)d 4.18( 80.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2000 -0.3913 0.0000 0.8983 0.0000 0.0000 0.0000 96. (0.00899) RY*( 4)Al 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 1.0000 0.0000 0.0000 97. (0.00372) RY*( 5)Al 2 s( 10.16%)p 3.27( 33.26%)d 5.57( 56.58%) 0.0000 0.0000 0.0181 0.3181 0.0118 0.0000 0.0244 -0.5762 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4726 0.5852 98. (0.00371) RY*( 6)Al 2 s( 0.00%)p 1.00( 71.90%)d 0.39( 28.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0383 0.8471 0.0000 0.0000 0.0000 -0.5301 0.0000 0.0000 0.0000 0.0000 99. (0.00216) RY*( 7)Al 2 s( 0.00%)p 1.00( 84.39%)d 0.18( 15.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0225 0.9184 0.0000 0.3950 0.0000 0.0000 0.0000 100. (0.00197) RY*( 8)Al 2 s( 0.09%)p99.99( 50.20%)d99.99( 49.70%) 0.0000 0.0000 0.0141 0.0250 0.0101 0.0000 0.0586 0.7061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0318 0.7043 101. (0.00067) RY*( 9)Al 2 s( 89.37%)p 0.05( 4.05%)d 0.07( 6.58%) 0.0000 0.0000 -0.0118 0.9429 -0.0672 0.0000 0.0197 0.2002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0937 -0.2389 102. (0.00001) RY*(10)Al 2 s( 99.87%)p 0.00( 0.02%)d 0.00( 0.11%) 103. (0.00050) RY*( 1)Br 3 s( 1.93%)p 0.11( 0.22%)d50.60( 97.84%) 0.0000 0.0000 0.0000 -0.0016 -0.0807 0.1071 -0.0360 -0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0305 0.0360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5582 0.0000 -0.8166 104. (0.00043) RY*( 2)Br 3 s( 0.00%)p 1.00( 17.75%)d 4.63( 82.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0458 0.4188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. (0.00042) RY*( 3)Br 3 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. (0.00034) RY*( 4)Br 3 s( 78.36%)p 0.06( 4.61%)d 0.22( 17.03%) 0.0000 0.0000 0.0000 -0.0065 0.8229 0.3252 0.0251 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0220 0.2136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3546 0.0000 0.2111 107. (0.00022) RY*( 5)Br 3 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0355 -0.0503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 0.0000 0.0000 0.0000 0.0000 108. (0.00018) RY*( 6)Br 3 s( 12.43%)p 3.75( 46.54%)d 3.30( 41.03%) 0.0000 0.0000 0.0000 0.0108 0.0062 0.3519 -0.0167 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0232 0.6818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5621 0.0000 -0.3071 109. (0.00006) RY*( 7)Br 3 s( 0.00%)p 1.00( 82.50%)d 0.21( 17.50%) 110. (0.00002) RY*( 8)Br 3 s( 31.07%)p 0.84( 26.07%)d 1.38( 42.87%) 111. (0.00003) RY*( 9)Br 3 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 112. (0.00001) RY*(10)Br 3 s( 76.47%)p 0.29( 22.53%)d 0.01( 1.00%) 113. (0.00000) RY*(11)Br 3 s( 99.75%)p 0.00( 0.23%)d 0.00( 0.03%) 114. (0.00000) RY*(12)Br 3 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 115. (0.00050) RY*( 1)Br 4 s( 1.93%)p 0.11( 0.22%)d50.60( 97.84%) 0.0000 0.0000 0.0000 -0.0016 -0.0807 0.1071 -0.0360 -0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0305 -0.0360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5582 0.0000 -0.8166 116. (0.00043) RY*( 2)Br 4 s( 0.00%)p 1.00( 17.75%)d 4.63( 82.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0458 -0.4188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. (0.00042) RY*( 3)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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. (0.00034) RY*( 4)Br 4 s( 78.36%)p 0.06( 4.61%)d 0.22( 17.03%) 0.0000 0.0000 0.0000 -0.0065 0.8229 0.3252 0.0251 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.2136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3546 0.0000 0.2111 119. (0.00022) RY*( 5)Br 4 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0355 0.0503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 0.0000 0.0000 0.0000 0.0000 120. (0.00018) RY*( 6)Br 4 s( 12.43%)p 3.75( 46.54%)d 3.30( 41.03%) 0.0000 0.0000 0.0000 0.0108 0.0062 0.3519 -0.0167 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0232 -0.6818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5621 0.0000 -0.3071 121. (0.00006) RY*( 7)Br 4 s( 0.00%)p 1.00( 82.50%)d 0.21( 17.50%) 122. (0.00002) RY*( 8)Br 4 s( 31.07%)p 0.84( 26.07%)d 1.38( 42.87%) 123. (0.00003) RY*( 9)Br 4 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 124. (0.00001) RY*(10)Br 4 s( 76.47%)p 0.29( 22.53%)d 0.01( 1.00%) 125. (0.00000) RY*(11)Br 4 s( 99.75%)p 0.00( 0.23%)d 0.00( 0.03%) 126. (0.00000) RY*(12)Br 4 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 127. (0.00022) RY*( 1)Cl 5 s( 59.05%)p 0.29( 17.35%)d 0.40( 23.60%) 0.0000 0.0000 0.0008 0.7682 -0.0218 0.0000 -0.0101 0.3907 0.0000 -0.0116 -0.1435 0.0000 0.0000 0.0000 -0.3252 0.0000 0.0000 0.3533 0.0735 128. (0.00014) RY*( 2)Cl 5 s( 6.79%)p 2.73( 18.56%)d10.99( 74.64%) 0.0000 0.0000 -0.0041 0.2596 -0.0237 0.0000 0.0057 0.4173 0.0000 0.0191 0.1053 0.0000 0.0000 0.0000 0.1207 0.0000 0.0000 -0.8267 -0.2201 129. (0.00011) RY*( 3)Cl 5 s( 0.00%)p 1.00( 1.37%)d71.97( 98.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0226 0.1149 0.0000 -0.6297 0.7680 0.0000 0.0000 130. (0.00011) RY*( 4)Cl 5 s( 0.95%)p50.29( 47.98%)d53.52( 51.06%) 0.0000 0.0000 0.0118 0.0687 0.0685 0.0000 0.0311 0.0911 0.0000 -0.0329 -0.6852 0.0000 0.0000 0.0000 0.6218 0.0000 0.0000 -0.0250 0.3512 131. (0.00006) RY*( 5)Cl 5 s( 0.00%)p 1.00( 90.93%)d 0.10( 9.07%) 132. (0.00003) RY*( 6)Cl 5 s( 11.91%)p 5.50( 65.52%)d 1.90( 22.57%) 133. (0.00001) RY*( 7)Cl 5 s( 0.00%)p 1.00( 7.76%)d11.88( 92.24%) 134. (0.00001) RY*( 8)Cl 5 s( 22.89%)p 1.66( 38.02%)d 1.71( 39.09%) 135. (0.00000) RY*( 9)Cl 5 s( 96.80%)p 0.03( 2.72%)d 0.00( 0.48%) 136. (0.00000) RY*(10)Cl 5 s( 1.62%)p 6.23( 10.09%)d54.58( 88.30%) 137. (0.00022) RY*( 1)Cl 6 s( 59.05%)p 0.29( 17.35%)d 0.40( 23.60%) 0.0000 0.0000 0.0008 0.7682 -0.0218 0.0000 -0.0101 0.3907 0.0000 0.0116 0.1435 0.0000 0.0000 0.0000 0.3252 0.0000 0.0000 0.3533 0.0735 138. (0.00014) RY*( 2)Cl 6 s( 6.79%)p 2.73( 18.56%)d10.99( 74.64%) 0.0000 0.0000 -0.0041 0.2596 -0.0237 0.0000 0.0057 0.4173 0.0000 -0.0191 -0.1053 0.0000 0.0000 0.0000 -0.1207 0.0000 0.0000 -0.8267 -0.2201 139. (0.00011) RY*( 3)Cl 6 s( 0.00%)p 1.00( 1.37%)d71.97( 98.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.1149 0.0000 0.6297 0.7680 0.0000 0.0000 140. (0.00011) RY*( 4)Cl 6 s( 0.95%)p50.29( 47.98%)d53.52( 51.06%) 0.0000 0.0000 0.0118 0.0687 0.0685 0.0000 0.0311 0.0911 0.0000 0.0329 0.6852 0.0000 0.0000 0.0000 -0.6218 0.0000 0.0000 -0.0250 0.3512 141. (0.00006) RY*( 5)Cl 6 s( 0.00%)p 1.00( 90.93%)d 0.10( 9.07%) 142. (0.00003) RY*( 6)Cl 6 s( 11.91%)p 5.50( 65.52%)d 1.90( 22.57%) 143. (0.00001) RY*( 7)Cl 6 s( 0.00%)p 1.00( 7.76%)d11.88( 92.24%) 144. (0.00001) RY*( 8)Cl 6 s( 22.89%)p 1.66( 38.02%)d 1.71( 39.09%) 145. (0.00000) RY*( 9)Cl 6 s( 96.80%)p 0.03( 2.72%)d 0.00( 0.48%) 146. (0.00000) RY*(10)Cl 6 s( 1.62%)p 6.23( 10.09%)d54.58( 88.30%) 147. (0.00022) RY*( 1)Cl 7 s( 59.05%)p 0.29( 17.35%)d 0.40( 23.60%) 0.0000 0.0000 0.0008 0.7682 -0.0218 0.0000 0.0101 -0.3907 0.0000 0.0116 0.1435 0.0000 0.0000 0.0000 -0.3252 0.0000 0.0000 0.3533 0.0735 148. (0.00014) RY*( 2)Cl 7 s( 6.79%)p 2.73( 18.56%)d10.99( 74.64%) 0.0000 0.0000 -0.0041 0.2596 -0.0237 0.0000 -0.0057 -0.4173 0.0000 -0.0191 -0.1053 0.0000 0.0000 0.0000 0.1207 0.0000 0.0000 -0.8267 -0.2201 149. (0.00011) RY*( 3)Cl 7 s( 0.00%)p 1.00( 1.37%)d71.97( 98.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.1149 0.0000 -0.6297 0.7680 0.0000 0.0000 150. (0.00011) RY*( 4)Cl 7 s( 0.95%)p50.29( 47.98%)d53.52( 51.06%) 0.0000 0.0000 0.0118 0.0687 0.0685 0.0000 -0.0311 -0.0911 0.0000 0.0329 0.6852 0.0000 0.0000 0.0000 0.6218 0.0000 0.0000 -0.0250 0.3512 151. (0.00006) RY*( 5)Cl 7 s( 0.00%)p 1.00( 90.93%)d 0.10( 9.07%) 152. (0.00003) RY*( 6)Cl 7 s( 11.91%)p 5.50( 65.52%)d 1.90( 22.57%) 153. (0.00001) RY*( 7)Cl 7 s( 0.00%)p 1.00( 7.76%)d11.88( 92.24%) 154. (0.00001) RY*( 8)Cl 7 s( 22.89%)p 1.66( 38.02%)d 1.71( 39.09%) 155. (0.00000) RY*( 9)Cl 7 s( 96.80%)p 0.03( 2.72%)d 0.00( 0.48%) 156. (0.00000) RY*(10)Cl 7 s( 1.62%)p 6.23( 10.09%)d54.58( 88.30%) 157. (0.00022) RY*( 1)Cl 8 s( 59.05%)p 0.29( 17.35%)d 0.40( 23.60%) 0.0000 0.0000 0.0008 0.7682 -0.0218 0.0000 0.0101 -0.3907 0.0000 -0.0116 -0.1435 0.0000 0.0000 0.0000 0.3252 0.0000 0.0000 0.3533 0.0735 158. (0.00014) RY*( 2)Cl 8 s( 6.79%)p 2.73( 18.56%)d10.99( 74.64%) 0.0000 0.0000 -0.0041 0.2596 -0.0237 0.0000 -0.0057 -0.4173 0.0000 0.0191 0.1053 0.0000 0.0000 0.0000 -0.1207 0.0000 0.0000 -0.8267 -0.2201 159. (0.00011) RY*( 3)Cl 8 s( 0.00%)p 1.00( 1.37%)d71.97( 98.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0226 0.1149 0.0000 0.6297 0.7680 0.0000 0.0000 160. (0.00011) RY*( 4)Cl 8 s( 0.95%)p50.29( 47.98%)d53.52( 51.06%) 0.0000 0.0000 0.0118 0.0687 0.0685 0.0000 -0.0311 -0.0911 0.0000 -0.0329 -0.6852 0.0000 0.0000 0.0000 -0.6218 0.0000 0.0000 -0.0250 0.3512 161. (0.00006) RY*( 5)Cl 8 s( 0.00%)p 1.00( 90.93%)d 0.10( 9.07%) 162. (0.00003) RY*( 6)Cl 8 s( 11.91%)p 5.50( 65.52%)d 1.90( 22.57%) 163. (0.00001) RY*( 7)Cl 8 s( 0.00%)p 1.00( 7.76%)d11.88( 92.24%) 164. (0.00001) RY*( 8)Cl 8 s( 22.89%)p 1.66( 38.02%)d 1.71( 39.09%) 165. (0.00000) RY*( 9)Cl 8 s( 96.80%)p 0.03( 2.72%)d 0.00( 0.48%) 166. (0.00000) RY*(10)Cl 8 s( 1.62%)p 6.23( 10.09%)d54.58( 88.30%) 167. (0.12805) BD*( 1)Al 1 -Br 3 ( 85.87%) 0.9267*Al 1 s( 20.28%)p 3.80( 76.98%)d 0.14( 2.74%) 0.0000 0.0008 -0.4497 -0.0239 -0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 -0.0002 -0.6926 -0.0416 0.0000 -0.1361 0.0000 -0.0820 -0.0465 ( 14.13%) -0.3759*Br 3 s( 19.84%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4453 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.5485 0.0041 0.0000 0.0000 0.0000 -0.0353 0.0000 0.0000 0.0000 -0.0110 0.0001 -0.0258 168. (0.12805) BD*( 1)Al 1 -Br 4 ( 85.87%) 0.9267*Al 1 s( 20.28%)p 3.80( 76.98%)d 0.14( 2.74%) 0.0000 0.0008 -0.4497 -0.0239 -0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 0.0002 0.6926 0.0416 0.0000 0.1361 0.0000 -0.0820 -0.0465 ( 14.13%) -0.3759*Br 4 s( 19.84%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4453 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.5485 -0.0041 0.0000 0.0000 0.0000 0.0353 0.0000 0.0000 0.0000 -0.0110 0.0001 -0.0258 169. (0.08063) BD*( 1)Al 1 -Cl 5 ( 82.86%) 0.9103*Al 1 s( 29.73%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5450 -0.0168 -0.0017 0.0000 -0.4366 -0.0251 0.0000 0.6953 0.0441 0.0000 0.0000 0.0000 -0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 17.14%) -0.4140*Cl 5 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5380 -0.0004 -0.0024 0.0000 0.4300 -0.0096 0.0000 -0.7233 0.0227 0.0000 0.0000 0.0000 -0.0323 0.0000 0.0000 -0.0176 -0.0208 170. (0.08063) BD*( 1)Al 1 -Cl 6 ( 82.86%) 0.9103*Al 1 s( 29.73%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5450 -0.0168 -0.0017 0.0000 -0.4366 -0.0251 0.0000 -0.6953 -0.0441 0.0000 0.0000 0.0000 0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 17.14%) -0.4140*Cl 6 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5380 -0.0004 -0.0024 0.0000 0.4300 -0.0096 0.0000 0.7233 -0.0227 0.0000 0.0000 0.0000 0.0323 0.0000 0.0000 -0.0176 -0.0208 171. (0.12805) BD*( 1)Al 2 -Br 3 ( 85.87%) 0.9267*Al 2 s( 20.28%)p 3.80( 76.98%)d 0.14( 2.74%) 0.0000 -0.0008 0.4497 0.0239 0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 0.0002 0.6926 0.0416 0.0000 -0.1361 0.0000 0.0820 0.0465 ( 14.13%) -0.3759*Br 3 s( 19.84%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4453 0.0088 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.5485 -0.0041 0.0000 0.0000 0.0000 -0.0353 0.0000 0.0000 0.0000 0.0110 -0.0001 0.0258 172. (0.12805) BD*( 1)Al 2 -Br 4 ( 85.87%) 0.9267*Al 2 s( 20.28%)p 3.80( 76.98%)d 0.14( 2.74%) 0.0000 -0.0008 0.4497 0.0239 0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 -0.0002 -0.6926 -0.0416 0.0000 0.1361 0.0000 0.0820 0.0465 ( 14.13%) -0.3759*Br 4 s( 19.84%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4453 0.0088 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.5485 0.0041 0.0000 0.0000 0.0000 0.0353 0.0000 0.0000 0.0000 0.0110 -0.0001 0.0258 173. (0.08063) BD*( 1)Al 2 -Cl 7 ( 82.86%) 0.9103*Al 2 s( 29.73%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5450 -0.0168 -0.0017 0.0000 0.4366 0.0251 0.0000 -0.6953 -0.0441 0.0000 0.0000 0.0000 -0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 17.14%) -0.4140*Cl 7 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5380 -0.0004 -0.0024 0.0000 -0.4300 0.0096 0.0000 0.7233 -0.0227 0.0000 0.0000 0.0000 -0.0323 0.0000 0.0000 -0.0176 -0.0208 174. (0.08063) BD*( 1)Al 2 -Cl 8 ( 82.86%) 0.9103*Al 2 s( 29.73%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5450 -0.0168 -0.0017 0.0000 0.4366 0.0251 0.0000 0.6953 0.0441 0.0000 0.0000 0.0000 0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 17.14%) -0.4140*Cl 8 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5380 -0.0004 -0.0024 0.0000 -0.4300 0.0096 0.0000 -0.7233 0.0227 0.0000 0.0000 0.0000 0.0323 0.0000 0.0000 -0.0176 -0.0208 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)Al 1 -Br 3 44.0 0.0 36.9 0.0 7.1 128.1 180.0 7.9 2. BD ( 1)Al 1 -Br 4 136.0 0.0 143.1 0.0 7.1 51.9 180.0 7.9 3. BD ( 1)Al 1 -Cl 5 90.0 119.9 90.0 122.0 2.1 90.0 301.0 1.1 4. BD ( 1)Al 1 -Cl 6 90.0 240.1 90.0 238.0 2.1 90.0 59.0 1.1 5. BD ( 1)Al 2 -Br 3 44.0 180.0 36.9 180.0 7.1 128.1 0.0 7.9 6. BD ( 1)Al 2 -Br 4 136.0 180.0 143.1 180.0 7.1 51.9 0.0 7.9 7. BD ( 1)Al 2 -Cl 7 90.0 299.9 90.0 302.0 2.1 90.0 121.0 1.1 8. BD ( 1)Al 2 -Cl 8 90.0 60.1 90.0 58.0 2.1 90.0 239.0 1.1 67. LP ( 1)Br 3 -- -- 0.0 0.0 -- -- -- -- 68. LP ( 2)Br 3 -- -- 90.0 90.0 -- -- -- -- 69. LP ( 1)Br 4 -- -- 180.0 0.0 -- -- -- -- 70. LP ( 2)Br 4 -- -- 90.0 90.0 -- -- -- -- 71. LP ( 1)Cl 5 -- -- 90.0 117.6 -- -- -- -- 72. LP ( 2)Cl 5 -- -- 90.0 209.8 -- -- -- -- 73. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 74. LP ( 1)Cl 6 -- -- 90.0 242.4 -- -- -- -- 75. LP ( 2)Cl 6 -- -- 90.0 150.2 -- -- -- -- 76. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 77. LP ( 1)Cl 7 -- -- 90.0 297.6 -- -- -- -- 78. LP ( 2)Cl 7 -- -- 90.0 29.8 -- -- -- -- 79. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 80. LP ( 1)Cl 8 -- -- 90.0 62.4 -- -- -- -- 81. LP ( 2)Cl 8 -- -- 90.0 330.2 -- -- -- -- 82. LP ( 3)Cl 8 -- -- 0.0 0.0 -- -- -- -- 167. BD*( 1)Al 1 -Br 3 44.0 0.0 36.9 0.0 7.1 128.1 180.0 7.9 168. BD*( 1)Al 1 -Br 4 136.0 0.0 143.1 0.0 7.1 51.9 180.0 7.9 171. BD*( 1)Al 2 -Br 3 44.0 180.0 36.9 180.0 7.1 128.1 0.0 7.9 172. BD*( 1)Al 2 -Br 4 136.0 180.0 143.1 180.0 7.1 51.9 0.0 7.9 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)Al 1 -Br 3 / 85. RY*( 3)Al 1 0.59 1.01 0.022 1. BD ( 1)Al 1 -Br 3 / 99. RY*( 7)Al 2 0.50 0.84 0.019 1. BD ( 1)Al 1 -Br 3 /168. BD*( 1)Al 1 -Br 4 2.66 0.65 0.038 1. BD ( 1)Al 1 -Br 3 /169. BD*( 1)Al 1 -Cl 5 1.30 0.74 0.028 1. BD ( 1)Al 1 -Br 3 /170. BD*( 1)Al 1 -Cl 6 1.30 0.74 0.028 1. BD ( 1)Al 1 -Br 3 /171. BD*( 1)Al 2 -Br 3 0.69 0.65 0.019 1. BD ( 1)Al 1 -Br 3 /172. BD*( 1)Al 2 -Br 4 2.19 0.65 0.034 1. BD ( 1)Al 1 -Br 3 /173. BD*( 1)Al 2 -Cl 7 0.69 0.74 0.020 1. BD ( 1)Al 1 -Br 3 /174. BD*( 1)Al 2 -Cl 8 0.69 0.74 0.020 2. BD ( 1)Al 1 -Br 4 / 85. RY*( 3)Al 1 0.59 1.01 0.022 2. BD ( 1)Al 1 -Br 4 / 99. RY*( 7)Al 2 0.50 0.84 0.019 2. BD ( 1)Al 1 -Br 4 /167. BD*( 1)Al 1 -Br 3 2.66 0.65 0.038 2. BD ( 1)Al 1 -Br 4 /169. BD*( 1)Al 1 -Cl 5 1.30 0.74 0.028 2. BD ( 1)Al 1 -Br 4 /170. BD*( 1)Al 1 -Cl 6 1.30 0.74 0.028 2. BD ( 1)Al 1 -Br 4 /171. BD*( 1)Al 2 -Br 3 2.19 0.65 0.034 2. BD ( 1)Al 1 -Br 4 /172. BD*( 1)Al 2 -Br 4 0.69 0.65 0.019 2. BD ( 1)Al 1 -Br 4 /173. BD*( 1)Al 2 -Cl 7 0.69 0.74 0.020 2. BD ( 1)Al 1 -Br 4 /174. BD*( 1)Al 2 -Cl 8 0.69 0.74 0.020 3. BD ( 1)Al 1 -Cl 5 / 84. RY*( 2)Al 1 0.87 1.13 0.028 3. BD ( 1)Al 1 -Cl 5 /167. BD*( 1)Al 1 -Br 3 1.71 0.74 0.032 3. BD ( 1)Al 1 -Cl 5 /168. BD*( 1)Al 1 -Br 4 1.71 0.74 0.032 3. BD ( 1)Al 1 -Cl 5 /170. BD*( 1)Al 1 -Cl 6 0.94 0.83 0.025 4. BD ( 1)Al 1 -Cl 6 / 84. RY*( 2)Al 1 0.87 1.13 0.028 4. BD ( 1)Al 1 -Cl 6 /167. BD*( 1)Al 1 -Br 3 1.71 0.74 0.032 4. BD ( 1)Al 1 -Cl 6 /168. BD*( 1)Al 1 -Br 4 1.71 0.74 0.032 4. BD ( 1)Al 1 -Cl 6 /169. BD*( 1)Al 1 -Cl 5 0.94 0.83 0.025 5. BD ( 1)Al 2 -Br 3 / 89. RY*( 7)Al 1 0.50 0.84 0.019 5. BD ( 1)Al 2 -Br 3 / 95. RY*( 3)Al 2 0.59 1.01 0.022 5. BD ( 1)Al 2 -Br 3 /167. BD*( 1)Al 1 -Br 3 0.69 0.65 0.019 5. BD ( 1)Al 2 -Br 3 /168. BD*( 1)Al 1 -Br 4 2.19 0.65 0.034 5. BD ( 1)Al 2 -Br 3 /169. BD*( 1)Al 1 -Cl 5 0.69 0.74 0.020 5. BD ( 1)Al 2 -Br 3 /170. BD*( 1)Al 1 -Cl 6 0.69 0.74 0.020 5. BD ( 1)Al 2 -Br 3 /172. BD*( 1)Al 2 -Br 4 2.66 0.65 0.038 5. BD ( 1)Al 2 -Br 3 /173. BD*( 1)Al 2 -Cl 7 1.30 0.74 0.028 5. BD ( 1)Al 2 -Br 3 /174. BD*( 1)Al 2 -Cl 8 1.30 0.74 0.028 6. BD ( 1)Al 2 -Br 4 / 89. RY*( 7)Al 1 0.50 0.84 0.019 6. BD ( 1)Al 2 -Br 4 / 95. RY*( 3)Al 2 0.59 1.01 0.022 6. BD ( 1)Al 2 -Br 4 /167. BD*( 1)Al 1 -Br 3 2.19 0.65 0.034 6. BD ( 1)Al 2 -Br 4 /168. BD*( 1)Al 1 -Br 4 0.69 0.65 0.019 6. BD ( 1)Al 2 -Br 4 /169. BD*( 1)Al 1 -Cl 5 0.69 0.74 0.020 6. BD ( 1)Al 2 -Br 4 /170. BD*( 1)Al 1 -Cl 6 0.69 0.74 0.020 6. BD ( 1)Al 2 -Br 4 /171. BD*( 1)Al 2 -Br 3 2.66 0.65 0.038 6. BD ( 1)Al 2 -Br 4 /173. BD*( 1)Al 2 -Cl 7 1.30 0.74 0.028 6. BD ( 1)Al 2 -Br 4 /174. BD*( 1)Al 2 -Cl 8 1.30 0.74 0.028 7. BD ( 1)Al 2 -Cl 7 / 94. RY*( 2)Al 2 0.87 1.13 0.028 7. BD ( 1)Al 2 -Cl 7 /171. BD*( 1)Al 2 -Br 3 1.71 0.74 0.032 7. BD ( 1)Al 2 -Cl 7 /172. BD*( 1)Al 2 -Br 4 1.71 0.74 0.032 7. BD ( 1)Al 2 -Cl 7 /174. BD*( 1)Al 2 -Cl 8 0.94 0.83 0.025 8. BD ( 1)Al 2 -Cl 8 / 94. RY*( 2)Al 2 0.87 1.13 0.028 8. BD ( 1)Al 2 -Cl 8 /171. BD*( 1)Al 2 -Br 3 1.71 0.74 0.032 8. BD ( 1)Al 2 -Cl 8 /172. BD*( 1)Al 2 -Br 4 1.71 0.74 0.032 8. BD ( 1)Al 2 -Cl 8 /173. BD*( 1)Al 2 -Cl 7 0.94 0.83 0.025 10. CR ( 2)Al 1 /171. BD*( 1)Al 2 -Br 3 0.64 4.93 0.052 10. CR ( 2)Al 1 /172. BD*( 1)Al 2 -Br 4 0.64 4.93 0.052 15. CR ( 2)Al 2 /167. BD*( 1)Al 1 -Br 3 0.64 4.93 0.052 15. CR ( 2)Al 2 /168. BD*( 1)Al 1 -Br 4 0.64 4.93 0.052 20. CR ( 2)Br 3 / 83. RY*( 1)Al 1 0.59 68.58 0.181 20. CR ( 2)Br 3 / 85. RY*( 3)Al 1 1.34 68.55 0.272 20. CR ( 2)Br 3 / 93. RY*( 1)Al 2 0.59 68.58 0.181 20. CR ( 2)Br 3 / 95. RY*( 3)Al 2 1.34 68.55 0.272 34. CR ( 2)Br 4 / 83. RY*( 1)Al 1 0.59 68.58 0.181 34. CR ( 2)Br 4 / 85. RY*( 3)Al 1 1.34 68.55 0.272 34. CR ( 2)Br 4 / 93. RY*( 1)Al 2 0.59 68.58 0.181 34. CR ( 2)Br 4 / 95. RY*( 3)Al 2 1.34 68.55 0.272 48. CR ( 2)Cl 5 / 83. RY*( 1)Al 1 0.63 10.60 0.074 48. CR ( 2)Cl 5 / 84. RY*( 2)Al 1 1.71 10.60 0.121 48. CR ( 2)Cl 5 / 88. RY*( 6)Al 1 0.54 10.44 0.067 53. CR ( 2)Cl 6 / 83. RY*( 1)Al 1 0.63 10.60 0.074 53. CR ( 2)Cl 6 / 84. RY*( 2)Al 1 1.71 10.60 0.121 53. CR ( 2)Cl 6 / 88. RY*( 6)Al 1 0.54 10.44 0.067 58. CR ( 2)Cl 7 / 93. RY*( 1)Al 2 0.63 10.60 0.074 58. CR ( 2)Cl 7 / 94. RY*( 2)Al 2 1.71 10.60 0.121 58. CR ( 2)Cl 7 / 98. RY*( 6)Al 2 0.54 10.44 0.067 63. CR ( 2)Cl 8 / 93. RY*( 1)Al 2 0.63 10.60 0.074 63. CR ( 2)Cl 8 / 94. RY*( 2)Al 2 1.71 10.60 0.121 63. CR ( 2)Cl 8 / 98. RY*( 6)Al 2 0.54 10.44 0.067 67. LP ( 1)Br 3 / 83. RY*( 1)Al 1 0.65 1.29 0.026 67. LP ( 1)Br 3 / 85. RY*( 3)Al 1 1.37 1.26 0.037 67. LP ( 1)Br 3 / 89. RY*( 7)Al 1 0.53 1.08 0.022 67. LP ( 1)Br 3 / 93. RY*( 1)Al 2 0.65 1.29 0.026 67. LP ( 1)Br 3 / 95. RY*( 3)Al 2 1.37 1.26 0.037 67. LP ( 1)Br 3 / 99. RY*( 7)Al 2 0.53 1.08 0.022 68. LP ( 2)Br 3 /169. BD*( 1)Al 1 -Cl 5 2.99 0.47 0.034 68. LP ( 2)Br 3 /170. BD*( 1)Al 1 -Cl 6 2.99 0.47 0.034 68. LP ( 2)Br 3 /173. BD*( 1)Al 2 -Cl 7 2.99 0.47 0.034 68. LP ( 2)Br 3 /174. BD*( 1)Al 2 -Cl 8 2.99 0.47 0.034 69. LP ( 1)Br 4 / 83. RY*( 1)Al 1 0.65 1.29 0.026 69. LP ( 1)Br 4 / 85. RY*( 3)Al 1 1.37 1.26 0.037 69. LP ( 1)Br 4 / 89. RY*( 7)Al 1 0.53 1.08 0.022 69. LP ( 1)Br 4 / 93. RY*( 1)Al 2 0.65 1.29 0.026 69. LP ( 1)Br 4 / 95. RY*( 3)Al 2 1.37 1.26 0.037 69. LP ( 1)Br 4 / 99. RY*( 7)Al 2 0.53 1.08 0.022 70. LP ( 2)Br 4 /169. BD*( 1)Al 1 -Cl 5 2.99 0.47 0.034 70. LP ( 2)Br 4 /170. BD*( 1)Al 1 -Cl 6 2.99 0.47 0.034 70. LP ( 2)Br 4 /173. BD*( 1)Al 2 -Cl 7 2.99 0.47 0.034 70. LP ( 2)Br 4 /174. BD*( 1)Al 2 -Cl 8 2.99 0.47 0.034 71. LP ( 1)Cl 5 / 83. RY*( 1)Al 1 0.76 1.30 0.028 71. LP ( 1)Cl 5 / 84. RY*( 2)Al 1 1.95 1.29 0.045 71. LP ( 1)Cl 5 / 88. RY*( 6)Al 1 0.90 1.14 0.029 71. LP ( 1)Cl 5 /170. BD*( 1)Al 1 -Cl 6 0.96 0.99 0.028 72. LP ( 2)Cl 5 / 83. RY*( 1)Al 1 2.14 0.75 0.036 72. LP ( 2)Cl 5 / 84. RY*( 2)Al 1 0.50 0.75 0.018 72. LP ( 2)Cl 5 / 87. RY*( 5)Al 1 0.53 0.64 0.017 72. LP ( 2)Cl 5 /167. BD*( 1)Al 1 -Br 3 2.84 0.36 0.029 72. LP ( 2)Cl 5 /168. BD*( 1)Al 1 -Br 4 2.84 0.36 0.029 72. LP ( 2)Cl 5 /170. BD*( 1)Al 1 -Cl 6 6.29 0.45 0.048 73. LP ( 3)Cl 5 / 85. RY*( 3)Al 1 1.23 0.72 0.027 73. LP ( 3)Cl 5 / 86. RY*( 4)Al 1 1.74 0.76 0.033 73. LP ( 3)Cl 5 /167. BD*( 1)Al 1 -Br 3 6.38 0.36 0.043 73. LP ( 3)Cl 5 /168. BD*( 1)Al 1 -Br 4 6.38 0.36 0.043 74. LP ( 1)Cl 6 / 83. RY*( 1)Al 1 0.76 1.30 0.028 74. LP ( 1)Cl 6 / 84. RY*( 2)Al 1 1.95 1.29 0.045 74. LP ( 1)Cl 6 / 88. RY*( 6)Al 1 0.90 1.14 0.029 74. LP ( 1)Cl 6 /169. BD*( 1)Al 1 -Cl 5 0.96 0.99 0.028 75. LP ( 2)Cl 6 / 83. RY*( 1)Al 1 2.14 0.75 0.036 75. LP ( 2)Cl 6 / 84. RY*( 2)Al 1 0.50 0.75 0.018 75. LP ( 2)Cl 6 / 87. RY*( 5)Al 1 0.53 0.64 0.017 75. LP ( 2)Cl 6 /167. BD*( 1)Al 1 -Br 3 2.84 0.36 0.029 75. LP ( 2)Cl 6 /168. BD*( 1)Al 1 -Br 4 2.84 0.36 0.029 75. LP ( 2)Cl 6 /169. BD*( 1)Al 1 -Cl 5 6.29 0.45 0.048 76. LP ( 3)Cl 6 / 85. RY*( 3)Al 1 1.23 0.72 0.027 76. LP ( 3)Cl 6 / 86. RY*( 4)Al 1 1.74 0.76 0.033 76. LP ( 3)Cl 6 /167. BD*( 1)Al 1 -Br 3 6.38 0.36 0.043 76. LP ( 3)Cl 6 /168. BD*( 1)Al 1 -Br 4 6.38 0.36 0.043 77. LP ( 1)Cl 7 / 93. RY*( 1)Al 2 0.76 1.30 0.028 77. LP ( 1)Cl 7 / 94. RY*( 2)Al 2 1.95 1.29 0.045 77. LP ( 1)Cl 7 / 98. RY*( 6)Al 2 0.90 1.14 0.029 77. LP ( 1)Cl 7 /174. BD*( 1)Al 2 -Cl 8 0.96 0.99 0.028 78. LP ( 2)Cl 7 / 93. RY*( 1)Al 2 2.14 0.75 0.036 78. LP ( 2)Cl 7 / 94. RY*( 2)Al 2 0.50 0.75 0.018 78. LP ( 2)Cl 7 / 97. RY*( 5)Al 2 0.53 0.64 0.017 78. LP ( 2)Cl 7 /171. BD*( 1)Al 2 -Br 3 2.84 0.36 0.029 78. LP ( 2)Cl 7 /172. BD*( 1)Al 2 -Br 4 2.84 0.36 0.029 78. LP ( 2)Cl 7 /174. BD*( 1)Al 2 -Cl 8 6.29 0.45 0.048 79. LP ( 3)Cl 7 / 95. RY*( 3)Al 2 1.23 0.72 0.027 79. LP ( 3)Cl 7 / 96. RY*( 4)Al 2 1.74 0.76 0.033 79. LP ( 3)Cl 7 /171. BD*( 1)Al 2 -Br 3 6.38 0.36 0.043 79. LP ( 3)Cl 7 /172. BD*( 1)Al 2 -Br 4 6.38 0.36 0.043 80. LP ( 1)Cl 8 / 93. RY*( 1)Al 2 0.76 1.30 0.028 80. LP ( 1)Cl 8 / 94. RY*( 2)Al 2 1.95 1.29 0.045 80. LP ( 1)Cl 8 / 98. RY*( 6)Al 2 0.90 1.14 0.029 80. LP ( 1)Cl 8 /173. BD*( 1)Al 2 -Cl 7 0.96 0.99 0.028 81. LP ( 2)Cl 8 / 93. RY*( 1)Al 2 2.14 0.75 0.036 81. LP ( 2)Cl 8 / 94. RY*( 2)Al 2 0.50 0.75 0.018 81. LP ( 2)Cl 8 / 97. RY*( 5)Al 2 0.53 0.64 0.017 81. LP ( 2)Cl 8 /171. BD*( 1)Al 2 -Br 3 2.84 0.36 0.029 81. LP ( 2)Cl 8 /172. BD*( 1)Al 2 -Br 4 2.84 0.36 0.029 81. LP ( 2)Cl 8 /173. BD*( 1)Al 2 -Cl 7 6.29 0.45 0.048 82. LP ( 3)Cl 8 / 95. RY*( 3)Al 2 1.23 0.72 0.027 82. LP ( 3)Cl 8 / 96. RY*( 4)Al 2 1.74 0.76 0.033 82. LP ( 3)Cl 8 /171. BD*( 1)Al 2 -Br 3 6.38 0.36 0.043 82. LP ( 3)Cl 8 /172. BD*( 1)Al 2 -Br 4 6.38 0.36 0.043 167. BD*( 1)Al 1 -Br 3 / 83. RY*( 1)Al 1 0.86 0.40 0.060 167. BD*( 1)Al 1 -Br 3 / 85. RY*( 3)Al 1 2.10 0.37 0.091 167. BD*( 1)Al 1 -Br 3 /104. RY*( 2)Br 3 0.53 0.85 0.075 167. BD*( 1)Al 1 -Br 3 /109. RY*( 7)Br 3 0.53 0.56 0.060 167. BD*( 1)Al 1 -Br 3 /169. BD*( 1)Al 1 -Cl 5 1.82 0.09 0.036 167. BD*( 1)Al 1 -Br 3 /170. BD*( 1)Al 1 -Cl 6 1.82 0.09 0.036 168. BD*( 1)Al 1 -Br 4 / 83. RY*( 1)Al 1 0.86 0.40 0.060 168. BD*( 1)Al 1 -Br 4 / 85. RY*( 3)Al 1 2.10 0.37 0.091 168. BD*( 1)Al 1 -Br 4 /116. RY*( 2)Br 4 0.53 0.85 0.075 168. BD*( 1)Al 1 -Br 4 /121. RY*( 7)Br 4 0.53 0.56 0.060 168. BD*( 1)Al 1 -Br 4 /169. BD*( 1)Al 1 -Cl 5 1.82 0.09 0.036 168. BD*( 1)Al 1 -Br 4 /170. BD*( 1)Al 1 -Cl 6 1.82 0.09 0.036 171. BD*( 1)Al 2 -Br 3 / 93. RY*( 1)Al 2 0.86 0.40 0.060 171. BD*( 1)Al 2 -Br 3 / 95. RY*( 3)Al 2 2.10 0.37 0.091 171. BD*( 1)Al 2 -Br 3 /104. RY*( 2)Br 3 0.53 0.85 0.075 171. BD*( 1)Al 2 -Br 3 /109. RY*( 7)Br 3 0.53 0.56 0.060 171. BD*( 1)Al 2 -Br 3 /173. BD*( 1)Al 2 -Cl 7 1.82 0.09 0.036 171. BD*( 1)Al 2 -Br 3 /174. BD*( 1)Al 2 -Cl 8 1.82 0.09 0.036 172. BD*( 1)Al 2 -Br 4 / 93. RY*( 1)Al 2 0.86 0.40 0.060 172. BD*( 1)Al 2 -Br 4 / 95. RY*( 3)Al 2 2.10 0.37 0.091 172. BD*( 1)Al 2 -Br 4 /116. RY*( 2)Br 4 0.53 0.85 0.075 172. BD*( 1)Al 2 -Br 4 /121. RY*( 7)Br 4 0.53 0.56 0.060 172. BD*( 1)Al 2 -Br 4 /173. BD*( 1)Al 2 -Cl 7 1.82 0.09 0.036 172. BD*( 1)Al 2 -Br 4 /174. BD*( 1)Al 2 -Cl 8 1.82 0.09 0.036 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 3 1.96378 -0.63010 168(g),172(v),169(g),170(g) 171(g),173(v),174(v),85(g) 99(v) 2. BD ( 1)Al 1 -Br 4 1.96378 -0.63010 167(g),171(v),169(g),170(g) 172(g),173(v),174(v),85(g) 99(v) 3. BD ( 1)Al 1 -Cl 5 1.97664 -0.71859 167(g),168(g),170(g),84(g) 4. BD ( 1)Al 1 -Cl 6 1.97664 -0.71859 167(g),168(g),169(g),84(g) 5. BD ( 1)Al 2 -Br 3 1.96378 -0.63010 172(g),168(v),173(g),174(g) 167(g),169(v),170(v),95(g) 89(v) 6. BD ( 1)Al 2 -Br 4 1.96378 -0.63010 171(g),167(v),173(g),174(g) 168(g),169(v),170(v),95(g) 89(v) 7. BD ( 1)Al 2 -Cl 7 1.97664 -0.71859 171(g),172(g),174(g),94(g) 8. BD ( 1)Al 2 -Cl 8 1.97664 -0.71859 171(g),172(g),173(g),94(g) 9. CR ( 1)Al 1 2.00000 -55.47155 10. CR ( 2)Al 1 1.99959 -4.90823 171(v),172(v) 11. CR ( 3)Al 1 1.99993 -2.79633 12. CR ( 4)Al 1 1.99997 -2.79344 13. CR ( 5)Al 1 1.99992 -2.79831 14. CR ( 1)Al 2 2.00000 -55.47155 15. CR ( 2)Al 2 1.99959 -4.90823 167(v),168(v) 16. CR ( 3)Al 2 1.99993 -2.79633 17. CR ( 4)Al 2 1.99997 -2.79344 18. CR ( 5)Al 2 1.99992 -2.79831 19. CR ( 1)Br 3 2.00000 -476.58798 20. CR ( 2)Br 3 1.99992 -68.16326 85(v),95(v),83(v),93(v) 21. CR ( 3)Br 3 1.99979 -8.37870 22. CR ( 4)Br 3 1.99999 -54.68385 23. CR ( 5)Br 3 1.99990 -8.36677 24. CR ( 6)Br 3 2.00000 -54.68165 25. CR ( 7)Br 3 1.99998 -8.36217 26. CR ( 8)Br 3 1.99999 -54.68320 27. CR ( 9)Br 3 1.99995 -8.36633 28. CR ( 10)Br 3 1.99999 -2.71241 29. CR ( 11)Br 3 1.99993 -2.71647 30. CR ( 12)Br 3 1.99999 -2.71179 31. CR ( 13)Br 3 1.99998 -2.71245 32. CR ( 14)Br 3 1.99998 -2.71466 33. CR ( 1)Br 4 2.00000 -476.58798 34. CR ( 2)Br 4 1.99992 -68.16326 85(v),95(v),83(v),93(v) 35. CR ( 3)Br 4 1.99979 -8.37870 36. CR ( 4)Br 4 1.99999 -54.68385 37. CR ( 5)Br 4 1.99990 -8.36677 38. CR ( 6)Br 4 2.00000 -54.68165 39. CR ( 7)Br 4 1.99998 -8.36217 40. CR ( 8)Br 4 1.99999 -54.68320 41. CR ( 9)Br 4 1.99995 -8.36633 42. CR ( 10)Br 4 1.99999 -2.71241 43. CR ( 11)Br 4 1.99993 -2.71647 44. CR ( 12)Br 4 1.99999 -2.71179 45. CR ( 13)Br 4 1.99998 -2.71245 46. CR ( 14)Br 4 1.99998 -2.71466 47. CR ( 1)Cl 5 2.00000 -100.48619 48. CR ( 2)Cl 5 1.99978 -10.18560 84(v),83(v),88(v) 49. CR ( 3)Cl 5 1.99997 -7.22204 50. CR ( 4)Cl 5 1.99995 -7.22414 51. CR ( 5)Cl 5 1.99999 -7.22115 52. CR ( 1)Cl 6 2.00000 -100.48619 53. CR ( 2)Cl 6 1.99978 -10.18560 84(v),83(v),88(v) 54. CR ( 3)Cl 6 1.99997 -7.22204 55. CR ( 4)Cl 6 1.99995 -7.22414 56. CR ( 5)Cl 6 1.99999 -7.22115 57. CR ( 1)Cl 7 2.00000 -100.48619 58. CR ( 2)Cl 7 1.99978 -10.18560 94(v),93(v),98(v) 59. CR ( 3)Cl 7 1.99997 -7.22204 60. CR ( 4)Cl 7 1.99995 -7.22414 61. CR ( 5)Cl 7 1.99999 -7.22115 62. CR ( 1)Cl 8 2.00000 -100.48619 63. CR ( 2)Cl 8 1.99978 -10.18560 94(v),93(v),98(v) 64. CR ( 3)Cl 8 1.99997 -7.22204 65. CR ( 4)Cl 8 1.99995 -7.22414 66. CR ( 5)Cl 8 1.99999 -7.22115 67. LP ( 1)Br 3 1.98128 -0.87161 85(v),95(v),83(v),93(v) 89(v),99(v) 68. LP ( 2)Br 3 1.94464 -0.36150 169(v),170(v),173(v),174(v) 69. LP ( 1)Br 4 1.98128 -0.87161 85(v),95(v),83(v),93(v) 89(v),99(v) 70. LP ( 2)Br 4 1.94464 -0.36150 169(v),170(v),173(v),174(v) 71. LP ( 1)Cl 5 1.98375 -0.88372 84(v),170(v),88(v),83(v) 72. LP ( 2)Cl 5 1.93370 -0.33757 170(v),167(v),168(v),83(v) 87(v) 73. LP ( 3)Cl 5 1.92637 -0.33868 167(v),168(v),86(v),85(v) 74. LP ( 1)Cl 6 1.98375 -0.88372 84(v),169(v),88(v),83(v) 75. LP ( 2)Cl 6 1.93370 -0.33757 169(v),167(v),168(v),83(v) 87(v) 76. LP ( 3)Cl 6 1.92637 -0.33868 167(v),168(v),86(v),85(v) 77. LP ( 1)Cl 7 1.98375 -0.88372 94(v),174(v),98(v),93(v) 78. LP ( 2)Cl 7 1.93370 -0.33757 174(v),171(v),172(v),93(v) 97(v) 79. LP ( 3)Cl 7 1.92637 -0.33868 171(v),172(v),96(v),95(v) 80. LP ( 1)Cl 8 1.98375 -0.88372 94(v),173(v),98(v),93(v) 81. LP ( 2)Cl 8 1.93370 -0.33757 173(v),171(v),172(v),93(v) 97(v) 82. LP ( 3)Cl 8 1.92637 -0.33868 171(v),172(v),96(v),95(v) 83. RY*( 1)Al 1 0.02418 0.41644 84. RY*( 2)Al 1 0.02085 0.41017 85. RY*( 3)Al 1 0.02017 0.38490 86. RY*( 4)Al 1 0.00899 0.41865 87. RY*( 5)Al 1 0.00372 0.29858 88. RY*( 6)Al 1 0.00371 0.25640 89. RY*( 7)Al 1 0.00216 0.21172 90. RY*( 8)Al 1 0.00197 0.31994 91. RY*( 9)Al 1 0.00067 0.21282 92. RY*( 10)Al 1 0.00001 1.98539 93. RY*( 1)Al 2 0.02418 0.41644 94. RY*( 2)Al 2 0.02085 0.41017 95. RY*( 3)Al 2 0.02017 0.38490 96. RY*( 4)Al 2 0.00899 0.41865 97. RY*( 5)Al 2 0.00372 0.29858 98. RY*( 6)Al 2 0.00371 0.25640 99. RY*( 7)Al 2 0.00216 0.21172 100. RY*( 8)Al 2 0.00197 0.31994 101. RY*( 9)Al 2 0.00067 0.21282 102. RY*( 10)Al 2 0.00001 1.98539 103. RY*( 1)Br 3 0.00050 0.58454 104. RY*( 2)Br 3 0.00043 0.86642 105. RY*( 3)Br 3 0.00042 0.47025 106. RY*( 4)Br 3 0.00034 0.85350 107. RY*( 5)Br 3 0.00022 0.45530 108. RY*( 6)Br 3 0.00018 1.58812 109. RY*( 7)Br 3 0.00006 0.57513 110. RY*( 8)Br 3 0.00002 1.50273 111. RY*( 9)Br 3 0.00003 0.56607 112. RY*( 10)Br 3 0.00001 10.11186 113. RY*( 11)Br 3 0.00000 52.51238 114. RY*( 12)Br 3 0.00000 21.96807 115. RY*( 1)Br 4 0.00050 0.58454 116. RY*( 2)Br 4 0.00043 0.86642 117. RY*( 3)Br 4 0.00042 0.47025 118. RY*( 4)Br 4 0.00034 0.85350 119. RY*( 5)Br 4 0.00022 0.45530 120. RY*( 6)Br 4 0.00018 1.58812 121. RY*( 7)Br 4 0.00006 0.57513 122. RY*( 8)Br 4 0.00002 1.50273 123. RY*( 9)Br 4 0.00003 0.56607 124. RY*( 10)Br 4 0.00001 10.11186 125. RY*( 11)Br 4 0.00000 52.51238 126. RY*( 12)Br 4 0.00000 21.96808 127. RY*( 1)Cl 5 0.00022 0.84481 128. RY*( 2)Cl 5 0.00014 0.85842 129. RY*( 3)Cl 5 0.00011 0.87160 130. RY*( 4)Cl 5 0.00011 0.65492 131. RY*( 5)Cl 5 0.00006 0.56149 132. RY*( 6)Cl 5 0.00003 0.79162 133. RY*( 7)Cl 5 0.00001 0.84272 134. RY*( 8)Cl 5 0.00001 0.73687 135. RY*( 9)Cl 5 0.00000 4.17294 136. RY*( 10)Cl 5 0.00000 0.82261 137. RY*( 1)Cl 6 0.00022 0.84481 138. RY*( 2)Cl 6 0.00014 0.85842 139. RY*( 3)Cl 6 0.00011 0.87160 140. RY*( 4)Cl 6 0.00011 0.65492 141. RY*( 5)Cl 6 0.00006 0.56149 142. RY*( 6)Cl 6 0.00003 0.79162 143. RY*( 7)Cl 6 0.00001 0.84272 144. RY*( 8)Cl 6 0.00001 0.73687 145. RY*( 9)Cl 6 0.00000 4.17294 146. RY*( 10)Cl 6 0.00000 0.82261 147. RY*( 1)Cl 7 0.00022 0.84481 148. RY*( 2)Cl 7 0.00014 0.85842 149. RY*( 3)Cl 7 0.00011 0.87160 150. RY*( 4)Cl 7 0.00011 0.65492 151. RY*( 5)Cl 7 0.00006 0.56149 152. RY*( 6)Cl 7 0.00003 0.79162 153. RY*( 7)Cl 7 0.00001 0.84272 154. RY*( 8)Cl 7 0.00001 0.73687 155. RY*( 9)Cl 7 0.00000 4.17294 156. RY*( 10)Cl 7 0.00000 0.82261 157. RY*( 1)Cl 8 0.00022 0.84481 158. RY*( 2)Cl 8 0.00014 0.85842 159. RY*( 3)Cl 8 0.00011 0.87160 160. RY*( 4)Cl 8 0.00011 0.65492 161. RY*( 5)Cl 8 0.00006 0.56149 162. RY*( 6)Cl 8 0.00003 0.79162 163. RY*( 7)Cl 8 0.00001 0.84272 164. RY*( 8)Cl 8 0.00001 0.73687 165. RY*( 9)Cl 8 0.00000 4.17294 166. RY*( 10)Cl 8 0.00000 0.82261 167. BD*( 1)Al 1 -Br 3 0.12805 0.01750 168(g),172(v),171(g),85(g) 169(g),170(g),83(g),104(g) 109(g) 168. BD*( 1)Al 1 -Br 4 0.12805 0.01750 171(v),172(g),167(g),85(g) 169(g),170(g),83(g),116(g) 121(g) 169. BD*( 1)Al 1 -Cl 5 0.08063 0.11127 170. BD*( 1)Al 1 -Cl 6 0.08063 0.11127 171. BD*( 1)Al 2 -Br 3 0.12805 0.01750 168(v),172(g),167(g),95(g) 173(g),174(g),93(g),104(g) 109(g) 172. BD*( 1)Al 2 -Br 4 0.12805 0.01750 171(g),168(g),167(v),95(g) 173(g),174(g),93(g),116(g) 121(g) 173. BD*( 1)Al 2 -Cl 7 0.08063 0.11127 174. BD*( 1)Al 2 -Cl 8 0.08063 0.11127 ------------------------------- Total Lewis 162.98521 ( 99.3812%) Valence non-Lewis 0.83471 ( 0.5090%) Rydberg non-Lewis 0.18007 ( 0.1098%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.2038 -3.3560 -2.3113 -0.0061 -0.0054 0.0093 Low frequencies --- 10.7263 65.1624 88.5257 Diagonal vibrational polarizability: 91.6199912 203.2018394 44.9943212 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B2U AU B3G Frequencies -- 10.7263 65.1624 88.5252 Red. masses -- 41.2095 34.9689 48.0289 Frc consts -- 0.0028 0.0875 0.2218 IR Inten -- 0.7491 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 35 0.00 0.27 0.00 0.00 0.00 0.00 0.00 0.39 0.00 4 35 0.00 0.27 0.00 0.00 0.00 0.00 0.00 -0.39 0.00 5 17 -0.37 -0.28 0.00 0.00 0.00 0.50 0.00 0.00 0.42 6 17 0.37 -0.28 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 7 17 -0.37 -0.28 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 8 17 0.37 -0.28 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 4 5 6 AG B1U B1G Frequencies -- 89.3706 109.6899 114.5889 Red. masses -- 36.2341 43.9273 32.6734 Frc consts -- 0.1705 0.3114 0.2528 IR Inten -- 0.0000 7.2043 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.19 0.00 0.00 0.00 0.00 0.16 0.00 0.38 0.00 2 13 -0.19 0.00 0.00 0.00 0.00 0.16 0.00 -0.38 0.00 3 35 0.00 0.00 0.14 0.00 0.00 0.33 0.00 0.00 0.00 4 35 0.00 0.00 -0.14 0.00 0.00 0.33 0.00 0.00 0.00 5 17 0.45 0.14 0.00 0.00 0.00 -0.43 -0.39 0.17 0.00 6 17 0.45 -0.14 0.00 0.00 0.00 -0.43 0.39 0.17 0.00 7 17 -0.45 -0.14 0.00 0.00 0.00 -0.43 0.39 -0.17 0.00 8 17 -0.45 0.14 0.00 0.00 0.00 -0.43 -0.39 -0.17 0.00 7 8 9 B3U B2G B2U Frequencies -- 126.1510 134.6750 136.7969 Red. masses -- 40.2151 44.4728 39.0565 Frc consts -- 0.3771 0.4752 0.4306 IR Inten -- 10.8595 0.0000 4.2563 Atom AN X Y Z X Y Z X Y Z 1 13 0.16 0.00 0.00 0.00 0.00 0.36 0.00 -0.35 0.00 2 13 0.16 0.00 0.00 0.00 0.00 -0.36 0.00 -0.35 0.00 3 35 0.25 0.00 0.00 0.36 0.00 0.00 0.00 0.26 0.00 4 35 0.25 0.00 0.00 -0.36 0.00 0.00 0.00 0.26 0.00 5 17 -0.35 -0.29 0.00 0.00 0.00 -0.35 0.36 -0.16 0.00 6 17 -0.35 0.29 0.00 0.00 0.00 -0.35 -0.36 -0.16 0.00 7 17 -0.35 -0.29 0.00 0.00 0.00 0.35 0.36 -0.16 0.00 8 17 -0.35 0.29 0.00 0.00 0.00 0.35 -0.36 -0.16 0.00 10 11 12 AG B2G B3U Frequencies -- 163.6327 221.9796 254.9430 Red. masses -- 52.4883 32.2086 37.9334 Frc consts -- 0.8280 0.9351 1.4526 IR Inten -- 0.0000 0.0000 74.2041 Atom AN X Y Z X Y Z X Y Z 1 13 0.31 0.00 0.00 0.00 0.00 0.67 0.45 0.00 0.00 2 13 -0.31 0.00 0.00 0.00 0.00 -0.67 0.45 0.00 0.00 3 35 0.00 0.00 0.47 -0.22 0.00 0.00 -0.26 0.00 0.00 4 35 0.00 0.00 -0.47 0.22 0.00 0.00 -0.26 0.00 0.00 5 17 -0.13 -0.28 0.00 0.00 0.00 0.00 0.13 -0.31 0.00 6 17 -0.13 0.28 0.00 0.00 0.00 0.00 0.13 0.31 0.00 7 17 0.13 0.28 0.00 0.00 0.00 0.00 0.13 -0.31 0.00 8 17 0.13 -0.28 0.00 0.00 0.00 0.00 0.13 0.31 0.00 13 14 15 AG B1U B3U Frequencies -- 262.1659 365.9053 470.8629 Red. masses -- 37.4897 30.4716 30.3482 Frc consts -- 1.5181 2.4037 3.9643 IR Inten -- 0.0000 143.6854 350.4103 Atom AN X Y Z X Y Z X Y Z 1 13 0.41 0.00 0.00 0.00 0.00 0.68 0.55 0.00 0.00 2 13 -0.41 0.00 0.00 0.00 0.00 0.68 0.55 0.00 0.00 3 35 0.00 0.00 -0.24 0.00 0.00 -0.18 -0.04 0.00 0.00 4 35 0.00 0.00 0.24 0.00 0.00 -0.18 -0.04 0.00 0.00 5 17 0.13 -0.34 0.00 0.00 0.00 -0.06 -0.17 0.27 0.00 6 17 0.13 0.34 0.00 0.00 0.00 -0.06 -0.17 -0.27 0.00 7 17 -0.13 0.34 0.00 0.00 0.00 -0.06 -0.17 0.27 0.00 8 17 -0.13 -0.34 0.00 0.00 0.00 -0.06 -0.17 -0.27 0.00 16 17 18 AG B1G B2U Frequencies -- 502.6959 595.7669 601.8613 Red. masses -- 29.7590 29.1823 29.1469 Frc consts -- 4.4308 6.1027 6.2206 IR Inten -- 0.0000 0.0000 294.2350 Atom AN X Y Z X Y Z X Y Z 1 13 0.58 0.00 0.00 0.00 0.60 0.00 0.00 0.60 0.00 2 13 -0.58 0.00 0.00 0.00 -0.60 0.00 0.00 0.60 0.00 3 35 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 35 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 17 -0.16 0.24 0.00 0.13 -0.23 0.00 0.13 -0.23 0.00 6 17 -0.16 -0.24 0.00 -0.13 -0.23 0.00 -0.13 -0.23 0.00 7 17 0.16 -0.24 0.00 -0.13 0.23 0.00 0.13 -0.23 0.00 8 17 0.16 0.24 0.00 0.13 0.23 0.00 -0.13 -0.23 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3389.342845957.645556037.12046 X 1.00000 0.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02555 0.01454 0.01435 Rotational constants (GHZ): 0.53248 0.30293 0.29894 Zero-point vibrational energy 25812.4 (Joules/Mol) 6.16932 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.43 93.75 127.37 128.58 157.82 (Kelvin) 164.87 181.50 193.77 196.82 235.43 319.38 366.81 377.20 526.46 677.47 723.27 857.17 865.94 Zero-point correction= 0.009831 (Hartree/Particle) Thermal correction to Energy= 0.022576 Thermal correction to Enthalpy= 0.023520 Thermal correction to Gibbs Free Energy= -0.033394 Sum of electronic and zero-point Energies= -7469.532818 Sum of electronic and thermal Energies= -7469.520074 Sum of electronic and thermal Enthalpies= -7469.519130 Sum of electronic and thermal Free Energies= -7469.576044 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.166 36.835 119.785 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 30.411 Vibrational 12.389 30.874 45.907 Vibration 1 0.593 1.987 7.872 Vibration 2 0.597 1.971 4.294 Vibration 3 0.601 1.957 3.692 Vibration 4 0.602 1.957 3.674 Vibration 5 0.606 1.941 3.274 Vibration 6 0.608 1.937 3.190 Vibration 7 0.611 1.927 3.004 Vibration 8 0.613 1.919 2.878 Vibration 9 0.614 1.917 2.848 Vibration 10 0.623 1.887 2.507 Vibration 11 0.648 1.808 1.943 Vibration 12 0.665 1.754 1.696 Vibration 13 0.669 1.742 1.647 Vibration 14 0.739 1.542 1.097 Vibration 15 0.828 1.315 0.735 Vibration 16 0.858 1.244 0.651 Vibration 17 0.954 1.041 0.457 Vibration 18 0.960 1.028 0.446 Q Log10(Q) Ln(Q) Total Bot 0.229144D+16 15.360109 35.367957 Total V=0 0.762507D+20 19.882244 45.780558 Vib (Bot) 0.894632D+01 0.951645 2.191242 Vib (Bot) 1 0.193172D+02 1.285945 2.960997 Vib (Bot) 2 0.316706D+01 0.500657 1.152805 Vib (Bot) 3 0.232315D+01 0.366078 0.842925 Vib (Bot) 4 0.230084D+01 0.361887 0.833275 Vib (Bot) 5 0.186731D+01 0.271217 0.624499 Vib (Bot) 6 0.178558D+01 0.251780 0.579745 Vib (Bot) 7 0.161758D+01 0.208866 0.480931 Vib (Bot) 8 0.151195D+01 0.179539 0.413403 Vib (Bot) 9 0.148768D+01 0.172508 0.397215 Vib (Bot) 10 0.123409D+01 0.091347 0.210333 Vib (Bot) 11 0.890348D+00 -0.050440 -0.116143 Vib (Bot) 12 0.763743D+00 -0.117053 -0.269524 Vib (Bot) 13 0.740082D+00 -0.130720 -0.300995 Vib (Bot) 14 0.498943D+00 -0.301949 -0.695262 Vib (Bot) 15 0.357963D+00 -0.446162 -1.027325 Vib (Bot) 16 0.326160D+00 -0.486569 -1.120366 Vib (Bot) 17 0.251725D+00 -0.599073 -1.379417 Vib (Bot) 18 0.247622D+00 -0.606212 -1.395854 Vib (V=0) 0.297700D+06 5.473780 12.603843 Vib (V=0) 1 0.198237D+02 1.297185 2.986878 Vib (V=0) 2 0.370629D+01 0.568939 1.310031 Vib (V=0) 3 0.287635D+01 0.458842 1.056522 Vib (V=0) 4 0.285454D+01 0.455536 1.048912 Vib (V=0) 5 0.243309D+01 0.386159 0.889163 Vib (V=0) 6 0.235427D+01 0.371856 0.856230 Vib (V=0) 7 0.219309D+01 0.341057 0.785313 Vib (V=0) 8 0.209248D+01 0.320662 0.738352 Vib (V=0) 9 0.206945D+01 0.315855 0.727284 Vib (V=0) 10 0.183153D+01 0.262814 0.605153 Vib (V=0) 11 0.152114D+01 0.182168 0.419458 Vib (V=0) 12 0.141285D+01 0.150097 0.345612 Vib (V=0) 13 0.139315D+01 0.143999 0.331569 Vib (V=0) 14 0.120636D+01 0.081477 0.187608 Vib (V=0) 15 0.111493D+01 0.047247 0.108791 Vib (V=0) 16 0.109698D+01 0.040197 0.092557 Vib (V=0) 17 0.105979D+01 0.025220 0.058071 Vib (V=0) 18 0.105796D+01 0.024468 0.056340 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.988090D+06 5.994796 13.803529 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000042084 0.000000000 0.000000000 2 13 -0.000042084 0.000000000 0.000000000 3 35 0.000000000 0.000000000 -0.000068878 4 35 0.000000000 0.000000000 0.000068878 5 17 -0.000018016 -0.000024862 0.000000000 6 17 -0.000018016 0.000024862 0.000000000 7 17 0.000018016 0.000024862 0.000000000 8 17 0.000018016 -0.000024862 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068878 RMS 0.000026458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00019 0.00562 0.01088 0.01625 0.01625 Eigenvalues --- 0.02105 0.02451 0.02848 0.03147 0.04807 Eigenvalues --- 0.08094 0.11118 0.12949 0.17867 0.26006 Eigenvalues --- 0.29300 0.39755 0.40477 Angle between quadratic step and forces= 58.64 degrees. ClnCor: largest displacement from symmetrization is 2.00D-09 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.69D-26 for atom 3. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.20167 0.00004 0.00000 -0.00042 -0.00042 3.20125 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -3.20167 -0.00004 0.00000 0.00042 0.00042 -3.20125 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -3.31491 -0.00007 0.00000 -0.00086 -0.00086 -3.31577 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 3.31491 0.00007 0.00000 0.00086 0.00086 3.31577 X5 5.17749 -0.00002 0.00000 -0.00078 -0.00078 5.17671 Y5 3.43969 -0.00002 0.00000 0.00000 0.00000 3.43969 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 5.17749 -0.00002 0.00000 -0.00078 -0.00078 5.17671 Y6 -3.43969 0.00002 0.00000 0.00000 0.00000 -3.43969 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -5.17749 0.00002 0.00000 0.00078 0.00078 -5.17671 Y7 -3.43969 0.00002 0.00000 0.00000 0.00000 -3.43969 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -5.17749 0.00002 0.00000 0.00078 0.00078 -5.17671 Y8 3.43969 -0.00002 0.00000 0.00000 0.00000 3.43969 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000861 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-6.951478D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RB3LYP|6-31G(d,p)|Al2Br2Cl4|MJ1516 |02-Sep-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivi ty||Al2Br2(Bridge)Cl4_198||0,1|Al,1.694252,0.,0.|Al,-1.694252,0.,0.|Br ,0.,0.,-1.754175|Br,0.,0.,1.754175|Cl,2.739808,1.82020699,0.|Cl,2.7398 08,-1.82020699,0.|Cl,-2.739808,-1.82020699,0.|Cl,-2.739808,1.82020699, 0.||Version=EM64W-G09RevD.01|State=1-AG|HF=-7469.5426496|RMSD=8.065e-0 09|RMSF=2.646e-005|ZeroPoint=0.0098314|Thermal=0.0225757|Dipole=0.,0., 0.|DipoleDeriv=2.2124286,0.,0.,0.,1.7490778,0.,0.,0.,1.3289958,2.21242 86,0.,0.,0.,1.7490778,0.,0.,0.,1.3289958,-0.9350346,0.,0.,0.,-0.165144 9,0.,0.,0.,-0.6563197,-0.9350346,0.,0.,0.,-0.1651449,0.,0.,0.,-0.65631 96,-0.638697,-0.2602387,0.,-0.3626848,-0.7919664,0.,0.,0.,-0.3363381,- 0.638697,0.2602387,0.,0.3626848,-0.7919664,0.,0.,0.,-0.3363381,-0.6386 97,-0.2602387,0.,-0.3626848,-0.7919664,0.,0.,0.,-0.3363381,-0.638697,0 .2602387,0.,0.3626848,-0.7919664,0.,0.,0.,-0.3363381|Polar=128.0585955 ,0.,113.1724268,0.,0.,93.8786276|PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG" (Cl4)]|NImag=0||0.15809976,0.,0.24942777,-0.00000003,0.,0.07634354,-0. 01891093,0.,0.,0.15809976,0.,0.00340225,0.,0.,0.24942776,0.,0.,0.03556 062,0.00000003,0.,0.07634355,-0.02750096,0.,-0.01428280,-0.02750096,0. ,0.01428280,0.06764140,0.,-0.00638781,0.,0.,-0.00638781,0.,0.,0.013581 60,-0.02465145,0.,-0.04221958,0.02465145,0.,-0.04221958,0.,0.,0.096672 23,-0.02750099,0.,0.01428283,-0.02750099,0.,-0.01428283,0.00610858,0., 0.,0.06764146,0.,-0.00638781,0.,0.,-0.00638781,0.,0.,0.00208047,0.,0., 0.01358160,0.02465148,0.,-0.04221960,-0.02465148,0.,-0.04221961,0.,0., -0.01549692,0.,0.,0.09667229,-0.04492600,-0.06315572,0.,0.00283256,-0. 00018542,0.,-0.00468702,-0.00390185,-0.00222963,-0.00468702,-0.0039018 5,0.00222963,0.05050773,-0.06046940,-0.11889577,0.,0.00226924,-0.00113 143,0.,-0.00388928,-0.00072161,-0.00090260,-0.00388928,-0.00072161,0.0 0090260,0.06908070,0.12887421,0.,0.,-0.00859381,0.,0.,-0.00513867,-0.0 0543698,-0.00275563,0.00081596,0.00543698,0.00275563,0.00081596,0.,0., 0.00801520,-0.04492600,0.06315572,0.,0.00283256,0.00018542,0.,-0.00468 702,0.00390185,-0.00222963,-0.00468702,0.00390185,0.00222963,0.0022627 7,-0.00201219,0.,0.05050773,0.06046940,-0.11889577,0.,-0.00226924,-0.0 0113143,0.,0.00388928,-0.00072161,0.00090260,0.00388928,-0.00072161,-0 .00090260,0.00201219,-0.00818492,0.,-0.06908070,0.12887421,0.,0.,-0.00 859381,0.,0.,-0.00513867,-0.00543698,0.00275563,0.00081596,0.00543698, -0.00275563,0.00081596,0.,0.,0.00257188,0.,0.,0.00801520,0.00283256,-0 .00018542,0.,-0.04492600,-0.06315572,0.,-0.00468702,-0.00390185,0.0022 2963,-0.00468702,-0.00390185,-0.00222963,-0.00067620,-0.00051893,0.,-0 .00062683,0.00057087,0.,0.05050773,0.00226924,-0.00113143,0.,-0.060469 40,-0.11889577,0.,-0.00388928,-0.00072161,0.00090260,-0.00388928,-0.00 072161,-0.00090260,-0.00051893,-0.00017203,0.,-0.00057087,0.00095317,0 .,0.06908070,0.12887421,0.,0.,-0.00513867,0.,0.,-0.00859381,0.00543698 ,0.00275563,0.00081596,-0.00543698,-0.00275563,0.00081596,0.,0.,0.0008 4463,0.,0.,0.00066885,0.,0.,0.00801520,0.00283256,0.00018542,0.,-0.044 92600,0.06315572,0.,-0.00468702,0.00390185,0.00222963,-0.00468702,0.00 390185,-0.00222963,-0.00062683,-0.00057087,0.,-0.00067620,0.00051893,0 .,0.00226277,-0.00201219,0.,0.05050773,-0.00226924,-0.00113143,0.,0.06 046940,-0.11889577,0.,0.00388928,-0.00072161,-0.00090260,0.00388928,-0 .00072161,0.00090260,0.00057087,0.00095317,0.,0.00051893,-0.00017203,0 .,0.00201219,-0.00818492,0.,-0.06908070,0.12887421,0.,0.,-0.00513867,0 .,0.,-0.00859381,0.00543698,-0.00275563,0.00081596,-0.00543698,0.00275 563,0.00081596,0.,0.,0.00066885,0.,0.,0.00084463,0.,0.,0.00257188,0.,0 .,0.00801520||-0.00004208,0.,0.,0.00004208,0.,0.,0.,0.,0.00006888,0.,0 .,-0.00006888,0.00001802,0.00002486,0.,0.00001802,-0.00002486,0.,-0.00 001802,-0.00002486,0.,-0.00001802,0.00002486,0.|||@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Sep 02 11:37:43 2018.