Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1944. 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 18-May-2019 ****************************************** %chk=H:\Year 2\Labs\Complabs\2ndyearlab\clbridgingfreq1.chk 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; ----------- clbridging1 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.47354 1.79641 0. Al 0.47354 -1.79641 0. Cl 2.43806 -2.61924 0. Cl -2.43806 2.61924 0. Cl 1.43361 0.37379 0. Cl -1.43361 -0.37379 0. Br 0.87342 3.61496 0. Br -0.87342 -3.61496 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 -0.473545 1.796407 0.000000 2 13 0 0.473545 -1.796407 0.000000 3 17 0 2.438062 -2.619239 0.000000 4 17 0 -2.438062 2.619239 0.000000 5 17 0 1.433613 0.373791 0.000000 6 17 0 -1.433613 -0.373791 0.000000 7 35 0 0.873425 3.614958 0.000000 8 35 0 -0.873425 -3.614958 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.715547 0.000000 3 Cl 5.289176 2.129878 0.000000 4 Cl 2.129878 5.289176 7.156692 0.000000 5 Cl 2.379304 2.373076 3.157079 4.475702 0.000000 6 Cl 2.373076 2.379304 4.475702 3.157079 2.963083 7 Br 2.263063 5.426120 6.427542 3.457948 3.289221 8 Br 5.426120 2.263063 3.457948 6.427542 4.607878 6 7 8 6 Cl 0.000000 7 Br 4.607878 0.000000 8 Br 3.289221 7.437955 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[SGH(Al2Br2Cl4)] Deg. of freedom 7 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.160680 1.850812 0.000000 2 13 0 0.160680 -1.850812 0.000000 3 17 0 1.956360 -2.996200 0.000000 4 17 0 -1.956360 2.996200 0.000000 5 17 0 1.476329 0.124171 0.000000 6 17 0 -1.476329 -0.124171 0.000000 7 35 0 1.476329 3.413392 0.000000 8 35 0 -1.476329 -3.413392 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7313232 0.1853082 0.1478459 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 64 symmetry adapted cartesian basis functions of BU symmetry. There are 64 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 64 symmetry adapted basis functions of BU symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1610.0572186494 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 6.93D-04 NBF= 64 23 23 64 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 64 23 23 64 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) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (AU) (BG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (BU) (BG) (AG) (BU) Virtual (AG) (BU) (BG) (AU) (BU) (BU) (AG) (AG) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (BU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BG) (AU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=146525794. 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) = -7469.44088449 A.U. after 14 cycles NFock= 14 Conv=0.17D-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 0.14129608D+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=146417244. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 5.03D-14 6.67D-09 XBig12= 1.48D+02 5.70D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 5.03D-14 6.67D-09 XBig12= 1.55D+01 7.82D-01. 15 vectors produced by pass 2 Test12= 5.03D-14 6.67D-09 XBig12= 7.37D-01 2.19D-01. 15 vectors produced by pass 3 Test12= 5.03D-14 6.67D-09 XBig12= 4.79D-02 6.28D-02. 15 vectors produced by pass 4 Test12= 5.03D-14 6.67D-09 XBig12= 5.51D-04 6.48D-03. 15 vectors produced by pass 5 Test12= 5.03D-14 6.67D-09 XBig12= 7.40D-06 5.23D-04. 13 vectors produced by pass 6 Test12= 5.03D-14 6.67D-09 XBig12= 8.32D-08 7.58D-05. 9 vectors produced by pass 7 Test12= 5.03D-14 6.67D-09 XBig12= 4.59D-10 4.16D-06. 3 vectors produced by pass 8 Test12= 5.03D-14 6.67D-09 XBig12= 1.21D-12 1.78D-07. 1 vectors produced by pass 9 Test12= 5.03D-14 6.67D-09 XBig12= 4.03D-15 9.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 116 with 15 vectors. Isotropic polarizability for W= 0.000000 120.81 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) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (AG) (AU) (BU) (BG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (BG) (BU) (AG) Virtual (AG) (BU) (BG) (AU) (BU) (BU) (AG) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (BG) (BU) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BG) (AG) (BU) (AU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (BG) (AG) (AU) (BG) (BU) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -482.92034-482.92030-101.59058-101.59058-101.54221 Alpha occ. eigenvalues -- -101.54221 -61.88318 -61.88284 -56.40005 -56.40004 Alpha occ. eigenvalues -- -56.39836 -56.39832 -56.39793 -56.39789 -56.18645 Alpha occ. eigenvalues -- -56.18645 -9.51023 -9.51023 -9.46065 -9.46065 Alpha occ. eigenvalues -- -8.59263 -8.59253 -7.26929 -7.26928 -7.26707 Alpha occ. eigenvalues -- -7.26705 -7.26567 -7.26566 -7.22105 -7.22105 Alpha occ. eigenvalues -- -7.21704 -7.21703 -7.21558 -7.21557 -6.54167 Alpha occ. eigenvalues -- -6.54167 -6.53585 -6.53585 -6.53392 -6.53392 Alpha occ. eigenvalues -- -4.26074 -4.26074 -2.81754 -2.81753 -2.81293 Alpha occ. eigenvalues -- -2.81292 -2.81201 -2.81201 -2.65821 -2.65821 Alpha occ. eigenvalues -- -2.65686 -2.65686 -2.65533 -2.65533 -2.65065 Alpha occ. eigenvalues -- -2.65065 -2.65056 -2.65056 -0.89188 -0.85993 Alpha occ. eigenvalues -- -0.82237 -0.82100 -0.77337 -0.77311 -0.50853 Alpha occ. eigenvalues -- -0.47893 -0.45006 -0.42642 -0.41073 -0.40869 Alpha occ. eigenvalues -- -0.37946 -0.37783 -0.35966 -0.35012 -0.34893 Alpha occ. eigenvalues -- -0.34406 -0.34295 -0.32491 -0.31741 -0.31637 Alpha occ. eigenvalues -- -0.30197 -0.29533 Alpha virt. eigenvalues -- -0.10283 -0.09832 -0.08342 -0.06844 0.04201 Alpha virt. eigenvalues -- 0.04797 0.05603 0.07298 0.10640 0.12307 Alpha virt. eigenvalues -- 0.12734 0.14380 0.15095 0.15678 0.16364 Alpha virt. eigenvalues -- 0.16500 0.28954 0.29157 0.29329 0.29526 Alpha virt. eigenvalues -- 0.32426 0.32540 0.33482 0.33591 0.36146 Alpha virt. eigenvalues -- 0.38057 0.38590 0.40622 0.41265 0.41672 Alpha virt. eigenvalues -- 0.44166 0.45780 0.45964 0.46839 0.47157 Alpha virt. eigenvalues -- 0.47470 0.48449 0.49896 0.49920 0.50993 Alpha virt. eigenvalues -- 0.51139 0.51848 0.53501 0.53924 0.53937 Alpha virt. eigenvalues -- 0.58375 0.59214 0.59508 0.61244 0.63802 Alpha virt. eigenvalues -- 0.64330 0.65013 0.65649 0.67547 0.69904 Alpha virt. eigenvalues -- 0.70131 0.72361 0.76584 0.82403 0.82522 Alpha virt. eigenvalues -- 0.84514 0.84975 0.85331 0.87084 0.87084 Alpha virt. eigenvalues -- 0.87390 0.88330 0.89878 0.94135 0.94256 Alpha virt. eigenvalues -- 0.94606 0.94902 0.97979 0.99006 1.00101 Alpha virt. eigenvalues -- 1.06174 1.08924 1.09025 1.25918 1.28632 Alpha virt. eigenvalues -- 1.69172 1.70827 2.02505 2.03896 4.20701 Alpha virt. eigenvalues -- 4.25154 4.27454 4.28404 8.74897 8.76811 Alpha virt. eigenvalues -- 75.82878 76.23282 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (BU)--O (AG)--O (AG)--O Eigenvalues -- -482.92034-482.92030-101.59058-101.59058-101.54221 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00005 0.00007 0.00000 -0.00002 -0.00002 3 2PX 0.00001 0.00000 -0.00001 0.00000 0.00000 4 2PY 0.00001 -0.00001 0.00000 0.00002 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00003 0.00019 -0.00001 -0.00013 0.00006 7 3PX 0.00006 0.00008 0.00004 0.00001 -0.00004 8 3PY 0.00002 0.00015 0.00000 -0.00004 0.00004 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00139 0.00040 0.00000 -0.00009 -0.00013 11 4PX 0.00171 0.00104 -0.00015 -0.00001 0.00016 12 4PY 0.00139 0.00198 -0.00003 0.00009 -0.00008 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX -0.00005 -0.00008 0.00001 0.00008 0.00001 15 5YY -0.00002 -0.00008 -0.00002 0.00011 -0.00002 16 5ZZ 0.00001 0.00003 0.00000 0.00001 -0.00004 17 5XY -0.00012 -0.00018 -0.00009 0.00000 -0.00003 18 5XZ 0.00000 0.00000 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 0.00005 -0.00007 0.00000 -0.00002 -0.00002 22 2PX -0.00001 0.00000 -0.00001 0.00000 0.00000 23 2PY -0.00001 -0.00001 0.00000 -0.00002 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00003 -0.00019 0.00001 -0.00013 0.00006 26 3PX -0.00006 0.00008 0.00004 -0.00001 0.00004 27 3PY -0.00002 0.00015 0.00000 0.00004 -0.00004 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S 0.00139 -0.00040 0.00000 -0.00009 -0.00013 30 4PX -0.00171 0.00104 -0.00015 0.00001 -0.00016 31 4PY -0.00139 0.00198 -0.00003 -0.00009 0.00008 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00005 0.00008 -0.00001 0.00008 0.00001 34 5YY -0.00002 0.00008 0.00002 0.00011 -0.00002 35 5ZZ 0.00001 -0.00003 0.00000 0.00001 -0.00004 36 5XY -0.00012 0.00018 0.00009 0.00000 -0.00003 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.70428 40 2S -0.00002 -0.00001 0.00000 0.00000 0.01072 41 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 42 2PY 0.00001 -0.00001 0.00000 0.00000 0.00002 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 3S -0.00001 -0.00004 0.00000 0.00002 -0.01489 45 3PX -0.00001 0.00001 -0.00001 0.00001 0.00003 46 3PY -0.00007 0.00006 0.00000 -0.00001 -0.00002 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 4S 0.00017 0.00030 0.00005 -0.00004 0.00131 49 4PX 0.00014 -0.00020 0.00000 0.00000 -0.00004 50 4PY 0.00028 -0.00023 -0.00001 0.00000 0.00003 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XX -0.00004 -0.00001 0.00001 0.00000 0.00531 53 5YY -0.00004 -0.00002 -0.00001 -0.00001 0.00532 54 5ZZ -0.00006 0.00000 0.00000 0.00000 0.00533 55 5XY 0.00001 -0.00001 0.00000 0.00000 0.00001 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.70428 59 2S -0.00002 0.00001 0.00000 0.00000 0.01072 60 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 61 2PY -0.00001 -0.00001 0.00000 0.00000 -0.00002 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S -0.00001 0.00004 0.00000 0.00002 -0.01489 64 3PX 0.00001 0.00001 -0.00001 -0.00001 -0.00003 65 3PY 0.00007 0.00006 0.00000 0.00001 0.00002 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 4S 0.00017 -0.00030 -0.00005 -0.00004 0.00131 68 4PX -0.00014 -0.00020 0.00000 0.00000 0.00004 69 4PY -0.00028 -0.00023 -0.00001 0.00000 -0.00003 70 4PZ 0.00000 0.00000 0.00000 0.00000 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0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 2S 4.75117 147 3S -1.88545 2.01155 148 4S -1.79375 2.63244 4.46698 149 5S -0.08765 0.03366 -0.03696 1.01446 150 6S -0.07766 0.09813 0.21191 0.55172 0.58790 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 11XX 0.59190 -0.72897 -1.22944 -0.08608 -0.11454 164 11YY 0.59188 -0.72899 -1.22934 -0.08552 -0.11563 165 11ZZ 0.59218 -0.72974 -1.23074 -0.08249 -0.11893 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00182 -0.01030 -0.05317 -0.01356 -0.08219 170 12YY 0.00182 -0.01032 -0.05335 -0.01388 -0.07912 171 12ZZ 0.00181 -0.01023 -0.05277 -0.01724 -0.07809 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 7PX 2.30328 152 7PY 0.00000 2.30320 153 7PZ 0.00000 0.00000 2.30432 154 8PX -0.30870 0.00000 0.00000 2.45442 155 8PY 0.00000 -0.30861 0.00000 0.00000 2.45364 156 8PZ 0.00000 0.00000 -0.30973 0.00000 0.00000 157 9PX 0.00164 0.00000 0.00000 -0.11490 0.00000 158 9PY 0.00000 0.00161 0.00000 0.00000 -0.11398 159 9PZ 0.00000 0.00000 0.00180 0.00000 0.00000 160 10PX 0.00078 0.00000 0.00000 -0.03298 0.00000 161 10PY 0.00000 0.00079 0.00000 0.00000 -0.03364 162 10PZ 0.00000 0.00000 0.00085 0.00000 0.00000 163 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 164 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 8PZ 2.46202 157 9PX 0.00000 0.66434 158 9PY 0.00000 0.00000 0.65801 159 9PZ -0.11933 0.00000 0.00000 0.67936 160 10PX 0.00000 0.32740 0.00000 0.00000 0.37948 161 10PY 0.00000 0.00000 0.33341 0.00000 0.00000 162 10PZ -0.03829 0.00000 0.00000 0.38452 0.00000 163 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 164 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 10PY 0.39759 162 10PZ 0.00000 0.50069 163 11XX 0.00000 0.00000 2.71327 164 11YY 0.00000 0.00000 -0.08664 2.71328 165 11ZZ 0.00000 0.00000 -0.08652 -0.08651 2.71463 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.05483 0.01406 0.01425 170 12YY 0.00000 0.00000 0.01406 0.05503 0.01429 171 12ZZ 0.00000 0.00000 0.01399 0.01402 0.05519 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 11XY 1.98208 167 11XZ 0.00000 1.98243 168 11YZ 0.00000 0.00000 1.98244 169 12XX 0.00000 0.00000 0.00000 0.08439 170 12YY 0.00000 0.00000 0.00000 0.02663 0.08361 171 12ZZ 0.00000 0.00000 0.00000 0.02658 0.02634 172 12XY 0.00865 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00832 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00831 0.00000 0.00000 171 172 173 174 171 12ZZ 0.08014 172 12XY 0.00000 0.00322 173 12XZ 0.00000 0.00000 0.00219 174 12YZ 0.00000 0.00000 0.00000 0.00241 Gross orbital populations: 1 1 1 Al 1S 1.99885 2 2S 1.99047 3 2PX 1.98846 4 2PY 1.98773 5 2PZ 1.98715 6 3S 0.86555 7 3PX 0.50090 8 3PY 0.44169 9 3PZ 0.20565 10 4S 0.02890 11 4PX 0.01323 12 4PY 0.02872 13 4PZ 0.08922 14 5XX 0.05123 15 5YY 0.03784 16 5ZZ -0.05536 17 5XY 0.14967 18 5XZ 0.03627 19 5YZ 0.02652 20 2 Al 1S 1.99885 21 2S 1.99047 22 2PX 1.98846 23 2PY 1.98773 24 2PZ 1.98715 25 3S 0.86555 26 3PX 0.50090 27 3PY 0.44169 28 3PZ 0.20565 29 4S 0.02890 30 4PX 0.01323 31 4PY 0.02872 32 4PZ 0.08922 33 5XX 0.05123 34 5YY 0.03784 35 5ZZ -0.05536 36 5XY 0.14967 37 5XZ 0.03627 38 5YZ 0.02652 39 3 Cl 1S 1.99865 40 2S 1.98838 41 2PX 1.99062 42 2PY 1.99133 43 2PZ 1.99154 44 3S 1.45862 45 3PX 1.16801 46 3PY 1.23417 47 3PZ 1.22857 48 4S 0.53819 49 4PX 0.45449 50 4PY 0.56387 51 4PZ 0.64983 52 5XX -0.00664 53 5YY -0.01579 54 5ZZ -0.01917 55 5XY 0.00476 56 5XZ 0.00141 57 5YZ 0.00069 58 4 Cl 1S 1.99865 59 2S 1.98838 60 2PX 1.99062 61 2PY 1.99133 62 2PZ 1.99154 63 3S 1.45862 64 3PX 1.16801 65 3PY 1.23417 66 3PZ 1.22857 67 4S 0.53819 68 4PX 0.45449 69 4PY 0.56387 70 4PZ 0.64983 71 5XX -0.00664 72 5YY -0.01579 73 5ZZ -0.01917 74 5XY 0.00476 75 5XZ 0.00141 76 5YZ 0.00069 77 5 Cl 1S 1.99865 78 2S 1.98858 79 2PX 1.99118 80 2PY 1.98993 81 2PZ 1.99175 82 3S 1.45951 83 3PX 1.22975 84 3PY 1.15710 85 3PZ 1.25892 86 4S 0.54977 87 4PX 0.54918 88 4PY 0.43586 89 4PZ 0.66815 90 5XX -0.01255 91 5YY -0.00375 92 5ZZ -0.02106 93 5XY 0.00713 94 5XZ 0.00129 95 5YZ 0.00044 96 6 Cl 1S 1.99865 97 2S 1.98858 98 2PX 1.99118 99 2PY 1.98993 100 2PZ 1.99175 101 3S 1.45951 102 3PX 1.22975 103 3PY 1.15710 104 3PZ 1.25892 105 4S 0.54977 106 4PX 0.54918 107 4PY 0.43586 108 4PZ 0.66815 109 5XX -0.01255 110 5YY -0.00375 111 5ZZ -0.02106 112 5XY 0.00713 113 5XZ 0.00129 114 5YZ 0.00044 115 7 Br 1S 2.00283 116 2S 2.19022 117 3S 0.73380 118 4S 1.66377 119 5S 1.19881 120 6S 0.71237 121 7PX 1.99707 122 7PY 1.99706 123 7PZ 1.99726 124 8PX 1.99310 125 8PY 1.99307 126 8PZ 1.99349 127 9PX 0.94946 128 9PY 0.94381 129 9PZ 0.96832 130 10PX 0.74223 131 10PY 0.75801 132 10PZ 0.89762 133 11XX 1.05609 134 11YY 1.05612 135 11ZZ 1.05664 136 11XY 1.99038 137 11XZ 1.99071 138 11YZ 1.99071 139 12XX 0.08829 140 12YY 0.08822 141 12ZZ 0.07325 142 12XY 0.01876 143 12XZ 0.01213 144 12YZ 0.01237 145 8 Br 1S 2.00283 146 2S 2.19022 147 3S 0.73380 148 4S 1.66377 149 5S 1.19881 150 6S 0.71237 151 7PX 1.99707 152 7PY 1.99706 153 7PZ 1.99726 154 8PX 1.99310 155 8PY 1.99307 156 8PZ 1.99349 157 9PX 0.94946 158 9PY 0.94381 159 9PZ 0.96832 160 10PX 0.74223 161 10PY 0.75801 162 10PZ 0.89762 163 11XX 1.05609 164 11YY 1.05612 165 11ZZ 1.05664 166 11XY 1.99038 167 11XZ 1.99071 168 11YZ 1.99071 169 12XX 0.08829 170 12YY 0.08822 171 12ZZ 0.07325 172 12XY 0.01876 173 12XZ 0.01213 174 12YZ 0.01237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.225028 -0.002823 -0.001597 0.369835 0.172027 0.180729 2 Al -0.002823 11.225028 0.369835 -0.001597 0.180729 0.172027 3 Cl -0.001597 0.369835 16.945487 0.000000 -0.049768 0.000265 4 Cl 0.369835 -0.001597 0.000000 16.945487 0.000265 -0.049768 5 Cl 0.172027 0.180729 -0.049768 0.000265 17.093322 -0.108204 6 Cl 0.180729 0.172027 0.000265 -0.049768 -0.108204 17.093322 7 Br 0.431000 -0.001502 -0.000012 -0.042705 -0.048170 -0.000382 8 Br -0.001502 0.431000 -0.042705 -0.000012 -0.000382 -0.048170 7 8 1 Al 0.431000 -0.001502 2 Al -0.001502 0.431000 3 Cl -0.000012 -0.042705 4 Cl -0.042705 -0.000012 5 Cl -0.048170 -0.000382 6 Cl -0.000382 -0.048170 7 Br 34.827749 0.000000 8 Br 0.000000 34.827749 Mulliken charges: 1 1 Al 0.627302 2 Al 0.627302 3 Cl -0.221506 4 Cl -0.221506 5 Cl -0.239819 6 Cl -0.239819 7 Br -0.165978 8 Br -0.165978 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.627302 2 Al 0.627302 3 Cl -0.221506 4 Cl -0.221506 5 Cl -0.239819 6 Cl -0.239819 7 Br -0.165978 8 Br -0.165978 APT charges: 1 1 Al 1.801862 2 Al 1.801862 3 Cl -0.618616 4 Cl -0.618616 5 Cl -0.670596 6 Cl -0.670596 7 Br -0.512650 8 Br -0.512650 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.801862 2 Al 1.801862 3 Cl -0.618616 4 Cl -0.618616 5 Cl -0.670596 6 Cl -0.670596 7 Br -0.512650 8 Br -0.512650 Electronic spatial extent (au): = 5864.3361 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= -122.2592 YY= -129.4103 ZZ= -105.2453 XY= 4.6253 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2876 YY= -10.4387 ZZ= 13.7263 XY= 4.6253 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= -1545.5237 YYYY= -4770.6765 ZZZZ= -125.8046 XXXY= -61.0971 XXXZ= 0.0000 YYYX= -12.9812 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1042.3101 XXZZ= -281.1939 YYZZ= -768.9293 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -33.1553 N-N= 1.610057218649D+03 E-N=-2.101714956240D+04 KE= 7.430203952756D+03 Symmetry AG KE= 3.227264706506D+03 Symmetry BG KE= 4.875238183352D+02 Symmetry AU KE= 4.870304235572D+02 Symmetry BU KE= 3.228385004358D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -482.920338 583.719207 2 (BU)--O -482.920302 583.709055 3 (BU)--O -101.590580 136.906375 4 (AG)--O -101.590578 136.906692 5 (AG)--O -101.542206 136.906816 6 (BU)--O -101.542206 136.906820 7 (AG)--O -61.883180 119.439695 8 (BU)--O -61.882840 119.458539 9 (BU)--O -56.400053 117.128387 10 (AG)--O -56.400038 117.128976 11 (BG)--O -56.398360 117.145007 12 (AU)--O -56.398319 117.146653 13 (BU)--O -56.397934 117.140513 14 (AG)--O -56.397887 117.142417 15 (BU)--O -56.186452 79.150966 16 (AG)--O -56.186448 79.151590 17 (BU)--O -9.510234 21.542701 18 (AG)--O -9.510229 21.542474 19 (AG)--O -9.460653 21.544240 20 (BU)--O -9.460651 21.544372 21 (AG)--O -8.592631 27.595436 22 (BU)--O -8.592531 27.598270 23 (AG)--O -7.269286 20.532515 24 (BU)--O -7.269282 20.533353 25 (AG)--O -7.267074 20.542124 26 (BU)--O -7.267047 20.544494 27 (AU)--O -7.265674 20.548353 28 (BG)--O -7.265662 20.550216 29 (BU)--O -7.221054 20.538500 30 (AG)--O -7.221052 20.538708 31 (BG)--O -7.217036 20.549939 32 (AU)--O -7.217030 20.550824 33 (BU)--O -7.215579 20.548698 34 (AG)--O -7.215574 20.549570 35 (BU)--O -6.541671 26.130600 36 (AG)--O -6.541671 26.130846 37 (BG)--O -6.535854 26.145651 38 (AU)--O -6.535852 26.146401 39 (BU)--O -6.533919 26.144916 40 (AG)--O -6.533915 26.145788 41 (BU)--O -4.260743 10.777135 42 (AG)--O -4.260742 10.777773 43 (BG)--O -2.817540 9.826066 44 (AU)--O -2.817534 9.826923 45 (AG)--O -2.812935 9.806903 46 (BU)--O -2.812920 9.811442 47 (AG)--O -2.812006 9.809437 48 (BU)--O -2.812006 9.808825 49 (BU)--O -2.658212 21.385391 50 (AG)--O -2.658211 21.385541 51 (BG)--O -2.656861 21.394874 52 (AU)--O -2.656861 21.394946 53 (BU)--O -2.655326 21.395014 54 (AG)--O -2.655325 21.395088 55 (BG)--O -2.650655 21.402936 56 (AU)--O -2.650655 21.402936 57 (AG)--O -2.650557 21.402394 58 (BU)--O -2.650557 21.402430 59 (AG)--O -0.891876 2.853368 60 (BU)--O -0.859926 3.174067 61 (BU)--O -0.822366 3.068272 62 (AG)--O -0.820998 3.090814 63 (AG)--O -0.773373 3.764024 64 (BU)--O -0.773114 3.764407 65 (BU)--O -0.508526 1.962889 66 (AG)--O -0.478927 2.110346 67 (AG)--O -0.450064 2.118770 68 (AG)--O -0.426424 2.234555 69 (AU)--O -0.410730 1.965991 70 (BU)--O -0.408688 2.214710 71 (BG)--O -0.379455 2.294870 72 (BU)--O -0.377827 2.399657 73 (BU)--O -0.359656 2.539201 74 (AG)--O -0.350120 2.558128 75 (BG)--O -0.348935 2.071440 76 (AU)--O -0.344064 2.180053 77 (AG)--O -0.342949 2.193906 78 (BU)--O -0.324907 2.433510 79 (AU)--O -0.317406 2.352132 80 (BG)--O -0.316366 2.380909 81 (BU)--O -0.301972 2.528995 82 (AG)--O -0.295328 2.614209 83 (AG)--V -0.102834 2.058325 84 (BU)--V -0.098325 2.157441 85 (BG)--V -0.083418 1.241478 86 (AU)--V -0.068437 1.393835 87 (BU)--V 0.042008 1.025241 88 (BU)--V 0.047973 1.279480 89 (AG)--V 0.056034 1.140833 90 (AG)--V 0.072977 1.310955 91 (AG)--V 0.106397 0.901298 92 (AU)--V 0.123068 0.929700 93 (BU)--V 0.127345 1.949186 94 (AG)--V 0.143796 1.851626 95 (BU)--V 0.150954 1.801405 96 (AG)--V 0.156777 1.975784 97 (BG)--V 0.163637 0.955040 98 (BU)--V 0.165003 1.045798 99 (BU)--V 0.289542 1.779467 100 (AG)--V 0.291572 2.122255 101 (AU)--V 0.293289 1.666711 102 (BG)--V 0.295259 1.738586 103 (AU)--V 0.324258 1.841346 104 (AG)--V 0.325404 1.821124 105 (BU)--V 0.334818 2.002329 106 (BG)--V 0.335908 1.723391 107 (AG)--V 0.361463 1.697681 108 (BU)--V 0.380567 1.625984 109 (BU)--V 0.385900 2.024357 110 (AG)--V 0.406219 2.470734 111 (AG)--V 0.412654 2.720225 112 (BU)--V 0.416716 2.245098 113 (BG)--V 0.441660 2.226971 114 (AG)--V 0.457798 2.223800 115 (BU)--V 0.459641 2.477319 116 (AU)--V 0.468393 2.030288 117 (BG)--V 0.471568 2.152438 118 (AU)--V 0.474704 2.933459 119 (AU)--V 0.484489 2.458172 120 (BU)--V 0.498957 2.416137 121 (AG)--V 0.499205 2.173305 122 (BG)--V 0.509925 2.780510 123 (AG)--V 0.511386 2.803210 124 (BU)--V 0.518480 2.541512 125 (BG)--V 0.535008 3.054719 126 (AU)--V 0.539243 2.855978 127 (AG)--V 0.539369 2.456404 128 (BU)--V 0.583753 2.605541 129 (AG)--V 0.592143 2.340793 130 (BU)--V 0.595077 2.706438 131 (AG)--V 0.612436 2.894804 132 (AU)--V 0.638021 2.319064 133 (BU)--V 0.643302 2.656845 134 (BG)--V 0.650128 2.351957 135 (AG)--V 0.656485 3.239959 136 (BU)--V 0.675468 2.964745 137 (AG)--V 0.699044 2.581099 138 (BU)--V 0.701314 3.454557 139 (BU)--V 0.723610 2.714590 140 (AG)--V 0.765840 3.217029 141 (BG)--V 0.824026 2.645856 142 (AU)--V 0.825222 2.636490 143 (BG)--V 0.845141 2.624244 144 (AG)--V 0.849747 2.772965 145 (AU)--V 0.853311 2.623876 146 (BG)--V 0.870841 2.619599 147 (BU)--V 0.870844 2.828770 148 (AU)--V 0.873905 2.609828 149 (BU)--V 0.883299 2.706281 150 (AG)--V 0.898777 2.862361 151 (AG)--V 0.941351 2.963199 152 (BG)--V 0.942565 2.647263 153 (AU)--V 0.946064 2.645822 154 (BU)--V 0.949022 2.787348 155 (BU)--V 0.979790 3.088611 156 (AG)--V 0.990061 2.718076 157 (AG)--V 1.001006 3.129893 158 (BU)--V 1.061738 3.117256 159 (AG)--V 1.089240 2.998235 160 (BU)--V 1.090254 3.007313 161 (BU)--V 1.259181 3.061644 162 (AG)--V 1.286315 3.056347 163 (BU)--V 1.691716 6.580993 164 (AG)--V 1.708269 6.600238 165 (AG)--V 2.025051 6.093149 166 (BU)--V 2.038960 6.134139 167 (AG)--V 4.207005 14.853610 168 (BU)--V 4.251538 14.872080 169 (BU)--V 4.274540 14.818176 170 (AG)--V 4.284036 14.817083 171 (BU)--V 8.748972 33.754872 172 (AG)--V 8.768111 33.815627 173 (BU)--V 75.828781 347.819484 174 (AG)--V 76.232815 349.396774 Total kinetic energy from orbitals= 7.430203952756D+03 Exact polarizability: 126.893 4.243 160.437 0.000 0.000 75.110 Approx polarizability: 199.415 8.454 212.786 0.000 0.000 119.434 ******************************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: clbridging1 Storage needed: 91788 in NPA, 121720 in NBO ( 805305984 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.53944 2 Al 1 S Cor( 2S) 1.99966 -4.87878 3 Al 1 S Val( 3S) 0.63552 -0.24359 4 Al 1 S Ryd( 4S) 0.00067 0.11687 5 Al 1 S Ryd( 5S) 0.00002 1.96893 6 Al 1 px Cor( 2p) 1.99993 -2.80854 7 Al 1 px Val( 3p) 0.32306 -0.00879 8 Al 1 px Ryd( 4p) 0.01047 0.16218 9 Al 1 py Cor( 2p) 1.99985 -2.80998 10 Al 1 py Val( 3p) 0.31487 -0.02443 11 Al 1 py Ryd( 4p) 0.00703 0.17040 12 Al 1 pz Cor( 2p) 1.99987 -2.81682 13 Al 1 pz Val( 3p) 0.26141 -0.10504 14 Al 1 pz Ryd( 4p) 0.00052 0.14467 15 Al 1 dxy Ryd( 3d) 0.01884 0.79057 16 Al 1 dxz Ryd( 3d) 0.00758 0.45881 17 Al 1 dyz Ryd( 3d) 0.00503 0.45373 18 Al 1 dx2y2 Ryd( 3d) 0.01197 0.52345 19 Al 1 dz2 Ryd( 3d) 0.00256 0.60270 20 Al 2 S Cor( 1S) 2.00000 -55.53944 21 Al 2 S Cor( 2S) 1.99966 -4.87878 22 Al 2 S Val( 3S) 0.63552 -0.24359 23 Al 2 S Ryd( 4S) 0.00067 0.11687 24 Al 2 S Ryd( 5S) 0.00002 1.96893 25 Al 2 px Cor( 2p) 1.99993 -2.80854 26 Al 2 px Val( 3p) 0.32306 -0.00879 27 Al 2 px Ryd( 4p) 0.01047 0.16218 28 Al 2 py Cor( 2p) 1.99985 -2.80998 29 Al 2 py Val( 3p) 0.31487 -0.02443 30 Al 2 py Ryd( 4p) 0.00703 0.17040 31 Al 2 pz Cor( 2p) 1.99987 -2.81682 32 Al 2 pz Val( 3p) 0.26141 -0.10504 33 Al 2 pz Ryd( 4p) 0.00052 0.14467 34 Al 2 dxy Ryd( 3d) 0.01884 0.79057 35 Al 2 dxz Ryd( 3d) 0.00758 0.45881 36 Al 2 dyz Ryd( 3d) 0.00503 0.45373 37 Al 2 dx2y2 Ryd( 3d) 0.01197 0.52345 38 Al 2 dz2 Ryd( 3d) 0.00256 0.60270 39 Cl 3 S Cor( 1S) 2.00000 -100.47279 40 Cl 3 S Cor( 2S) 1.99981 -10.17876 41 Cl 3 S Val( 3S) 1.89886 -1.08913 42 Cl 3 S Ryd( 4S) 0.00036 0.66877 43 Cl 3 S Ryd( 5S) 0.00001 4.22452 44 Cl 3 px Cor( 2p) 1.99996 -7.21603 45 Cl 3 px Val( 3p) 1.81054 -0.35158 46 Cl 3 px Ryd( 4p) 0.00109 0.52403 47 Cl 3 py Cor( 2p) 1.99997 -7.21417 48 Cl 3 py Val( 3p) 1.89053 -0.33877 49 Cl 3 py Ryd( 4p) 0.00080 0.56241 50 Cl 3 pz Cor( 2p) 1.99999 -7.21402 51 Cl 3 pz Val( 3p) 1.90005 -0.33126 52 Cl 3 pz Ryd( 4p) 0.00041 0.48448 53 Cl 3 dxy Ryd( 3d) 0.00328 0.96827 54 Cl 3 dxz Ryd( 3d) 0.00104 0.87223 55 Cl 3 dyz Ryd( 3d) 0.00051 0.86678 56 Cl 3 dx2y2 Ryd( 3d) 0.00170 0.90292 57 Cl 3 dz2 Ryd( 3d) 0.00100 0.90816 58 Cl 4 S Cor( 1S) 2.00000 -100.47279 59 Cl 4 S Cor( 2S) 1.99981 -10.17876 60 Cl 4 S Val( 3S) 1.89886 -1.08913 61 Cl 4 S Ryd( 4S) 0.00036 0.66877 62 Cl 4 S Ryd( 5S) 0.00001 4.22452 63 Cl 4 px Cor( 2p) 1.99996 -7.21603 64 Cl 4 px Val( 3p) 1.81054 -0.35158 65 Cl 4 px Ryd( 4p) 0.00109 0.52403 66 Cl 4 py Cor( 2p) 1.99997 -7.21417 67 Cl 4 py Val( 3p) 1.89053 -0.33877 68 Cl 4 py Ryd( 4p) 0.00080 0.56241 69 Cl 4 pz Cor( 2p) 1.99999 -7.21402 70 Cl 4 pz Val( 3p) 1.90005 -0.33126 71 Cl 4 pz Ryd( 4p) 0.00041 0.48448 72 Cl 4 dxy Ryd( 3d) 0.00328 0.96827 73 Cl 4 dxz Ryd( 3d) 0.00104 0.87223 74 Cl 4 dyz Ryd( 3d) 0.00051 0.86678 75 Cl 4 dx2y2 Ryd( 3d) 0.00170 0.90292 76 Cl 4 dz2 Ryd( 3d) 0.00100 0.90816 77 Cl 5 S Cor( 1S) 2.00000 -100.50839 78 Cl 5 S Cor( 2S) 1.99983 -10.24602 79 Cl 5 S Val( 3S) 1.89083 -1.12947 80 Cl 5 S Ryd( 4S) 0.00157 0.72495 81 Cl 5 S Ryd( 5S) 0.00000 4.18931 82 Cl 5 px Cor( 2p) 1.99998 -7.26341 83 Cl 5 px Val( 3p) 1.87648 -0.39605 84 Cl 5 px Ryd( 4p) 0.00060 0.55459 85 Cl 5 py Cor( 2p) 1.99994 -7.26533 86 Cl 5 py Val( 3p) 1.75540 -0.39636 87 Cl 5 py Ryd( 4p) 0.00069 0.68989 88 Cl 5 pz Cor( 2p) 1.99999 -7.26212 89 Cl 5 pz Val( 3p) 1.93757 -0.38322 90 Cl 5 pz Ryd( 4p) 0.00028 0.46114 91 Cl 5 dxy Ryd( 3d) 0.00447 0.91517 92 Cl 5 dxz Ryd( 3d) 0.00104 0.81351 93 Cl 5 dyz Ryd( 3d) 0.00018 0.81208 94 Cl 5 dx2y2 Ryd( 3d) 0.00139 0.83187 95 Cl 5 dz2 Ryd( 3d) 0.00110 0.87132 96 Cl 6 S Cor( 1S) 2.00000 -100.50839 97 Cl 6 S Cor( 2S) 1.99983 -10.24602 98 Cl 6 S Val( 3S) 1.89083 -1.12947 99 Cl 6 S Ryd( 4S) 0.00157 0.72495 100 Cl 6 S Ryd( 5S) 0.00000 4.18931 101 Cl 6 px Cor( 2p) 1.99998 -7.26341 102 Cl 6 px Val( 3p) 1.87648 -0.39605 103 Cl 6 px Ryd( 4p) 0.00060 0.55459 104 Cl 6 py Cor( 2p) 1.99994 -7.26533 105 Cl 6 py Val( 3p) 1.75540 -0.39636 106 Cl 6 py Ryd( 4p) 0.00069 0.68989 107 Cl 6 pz Cor( 2p) 1.99999 -7.26212 108 Cl 6 pz Val( 3p) 1.93757 -0.38322 109 Cl 6 pz Ryd( 4p) 0.00028 0.46114 110 Cl 6 dxy Ryd( 3d) 0.00447 0.91517 111 Cl 6 dxz Ryd( 3d) 0.00104 0.81351 112 Cl 6 dyz Ryd( 3d) 0.00018 0.81208 113 Cl 6 dx2y2 Ryd( 3d) 0.00139 0.83187 114 Cl 6 dz2 Ryd( 3d) 0.00110 0.87132 115 Br 7 S Cor( 1S) 2.00000 -476.57702 116 Br 7 S Cor( 2S) 1.99992 -68.04399 117 Br 7 S Cor( 3S) 1.99981 -8.30920 118 Br 7 S Val( 4S) 1.89635 -1.15059 119 Br 7 S Ryd( 5S) 0.00029 6.74896 120 Br 7 S Ryd( 6S) 0.00011 13.58200 121 Br 7 S Ryd( 8S) 0.00000 43.27811 122 Br 7 S Ryd( 7S) 0.00000 22.80690 123 Br 7 px Cor( 2p) 1.99999 -55.84218 124 Br 7 px Cor( 3p) 1.99993 -7.08943 125 Br 7 px Val( 4p) 1.81607 -0.32025 126 Br 7 px Ryd( 5p) 0.00054 0.75114 127 Br 7 py Cor( 2p) 1.99999 -55.84222 128 Br 7 py Cor( 3p) 1.99994 -7.08957 129 Br 7 py Val( 4p) 1.81348 -0.32083 130 Br 7 py Ryd( 5p) 0.00062 0.72192 131 Br 7 pz Cor( 2p) 2.00000 -55.84169 132 Br 7 pz Cor( 3p) 1.99999 -7.08800 133 Br 7 pz Val( 4p) 1.88067 -0.30961 134 Br 7 pz Ryd( 5p) 0.00023 0.53026 135 Br 7 dxy Cor( 3d) 1.99997 -2.65541 136 Br 7 dxy Ryd( 4d) 0.00454 0.66020 137 Br 7 dxz Cor( 3d) 1.99999 -2.65371 138 Br 7 dxz Ryd( 4d) 0.00170 0.47695 139 Br 7 dyz Cor( 3d) 1.99999 -2.65378 140 Br 7 dyz Ryd( 4d) 0.00196 0.47311 141 Br 7 dx2y2 Cor( 3d) 1.99999 -2.65530 142 Br 7 dx2y2 Ryd( 4d) 0.00278 0.51349 143 Br 7 dz2 Cor( 3d) 1.99999 -2.65327 144 Br 7 dz2 Ryd( 4d) 0.00106 0.53756 145 Br 8 S Cor( 1S) 2.00000 -476.57702 146 Br 8 S Cor( 2S) 1.99992 -68.04399 147 Br 8 S Cor( 3S) 1.99981 -8.30920 148 Br 8 S Val( 4S) 1.89635 -1.15059 149 Br 8 S Ryd( 5S) 0.00029 6.74896 150 Br 8 S Ryd( 6S) 0.00011 13.58200 151 Br 8 S Ryd( 8S) 0.00000 43.27811 152 Br 8 S Ryd( 7S) 0.00000 22.80690 153 Br 8 px Cor( 2p) 1.99999 -55.84218 154 Br 8 px Cor( 3p) 1.99993 -7.08943 155 Br 8 px Val( 4p) 1.81607 -0.32025 156 Br 8 px Ryd( 5p) 0.00054 0.75114 157 Br 8 py Cor( 2p) 1.99999 -55.84222 158 Br 8 py Cor( 3p) 1.99994 -7.08957 159 Br 8 py Val( 4p) 1.81348 -0.32083 160 Br 8 py Ryd( 5p) 0.00062 0.72192 161 Br 8 pz Cor( 2p) 2.00000 -55.84169 162 Br 8 pz Cor( 3p) 1.99999 -7.08800 163 Br 8 pz Val( 4p) 1.88067 -0.30961 164 Br 8 pz Ryd( 5p) 0.00023 0.53026 165 Br 8 dxy Cor( 3d) 1.99997 -2.65541 166 Br 8 dxy Ryd( 4d) 0.00454 0.66020 167 Br 8 dxz Cor( 3d) 1.99999 -2.65371 168 Br 8 dxz Ryd( 4d) 0.00170 0.47695 169 Br 8 dyz Cor( 3d) 1.99999 -2.65378 170 Br 8 dyz Ryd( 4d) 0.00196 0.47311 171 Br 8 dx2y2 Cor( 3d) 1.99999 -2.65530 172 Br 8 dx2y2 Ryd( 4d) 0.00278 0.51349 173 Br 8 dz2 Cor( 3d) 1.99999 -2.65327 174 Br 8 dz2 Ryd( 4d) 0.00106 0.53756 WARNING: Population inversion found on atom Br 7 Population inversion found on atom Br 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.40116 9.99930 1.53486 0.06468 11.59884 Al 2 1.40116 9.99930 1.53486 0.06468 11.59884 Cl 3 -0.50989 9.99973 7.49997 0.01019 17.50989 Cl 4 -0.50989 9.99973 7.49997 0.01019 17.50989 Cl 5 -0.47135 9.99974 7.46028 0.01133 17.47135 Cl 6 -0.47135 9.99974 7.46028 0.01133 17.47135 Br 7 -0.41991 27.99950 7.40658 0.01383 35.41991 Br 8 -0.41991 27.99950 7.40658 0.01383 35.41991 ======================================================================= * Total * 0.00000 115.99655 47.80337 0.20008 164.00000 Natural Population -------------------------------------------------------- Core 115.99655 ( 99.9970% of 116) Valence 47.80337 ( 99.5904% of 48) Natural Minimal Basis 163.79992 ( 99.8780% of 164) Natural Rydberg Basis 0.20008 ( 0.1220% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.64)3p( 0.90)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.64)3p( 0.90)3d( 0.05)4p( 0.02) Cl 3 [core]3S( 1.90)3p( 5.60)3d( 0.01) Cl 4 [core]3S( 1.90)3p( 5.60)3d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.57)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.57)3d( 0.01) Br 7 [core]4S( 1.90)4p( 5.51)4d( 0.01) Br 8 [core]4S( 1.90)4p( 5.51)4d( 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) 1.90 162.89293 1.10707 58 10 0 14 0 6 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 115.99655 ( 99.997% of 116) Valence Lewis 46.89638 ( 97.701% of 48) ================== ============================ Total Lewis 162.89293 ( 99.325% of 164) ----------------------------------------------------- Valence non-Lewis 0.99445 ( 0.606% of 164) Rydberg non-Lewis 0.11262 ( 0.069% of 164) ================== ============================ Total non-Lewis 1.10707 ( 0.675% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.94167) BD ( 1)Al 1 -Cl 4 ( 14.69%) 0.3833*Al 1 s( 30.06%)p 1.58( 47.64%)d 0.74( 22.29%) 0.0000 -0.0002 0.5478 -0.0227 -0.0025 0.0000 -0.5708 -0.0597 0.0001 0.3831 0.0164 0.0000 0.0000 0.0000 -0.4499 0.0000 0.0000 0.1338 -0.0513 ( 85.31%) 0.9236*Cl 4 s( 25.82%)p 2.86( 73.93%)d 0.01( 0.25%) 0.0000 0.0000 0.5081 0.0065 -0.0012 0.0000 0.7149 -0.0220 0.0000 -0.4771 0.0122 0.0000 0.0000 0.0000 -0.0410 0.0000 0.0000 0.0166 -0.0235 2. (1.94102) BD ( 1)Al 1 -Cl 5 ( 9.16%) 0.3027*Al 1 s( 18.86%)p 2.77( 52.21%)d 1.53( 28.93%) 0.0000 0.0004 -0.4343 -0.0020 0.0001 0.0000 -0.5103 -0.0077 -0.0001 0.5114 0.0088 0.0000 0.0000 0.0000 0.5326 0.0000 0.0000 -0.0594 0.0459 ( 90.84%) 0.9531*Cl 5 s( 23.36%)p 3.28( 76.50%)d 0.01( 0.15%) 0.0000 0.0001 -0.4831 -0.0125 0.0002 0.0000 0.5726 -0.0008 -0.0001 -0.6612 0.0024 0.0000 0.0000 0.0000 0.0336 0.0000 0.0000 -0.0097 0.0154 3. (1.94230) BD ( 1)Al 1 -Cl 6 ( 9.25%) 0.3041*Al 1 s( 19.30%)p 2.70( 52.12%)d 1.48( 28.57%) 0.0000 -0.0004 0.4387 0.0248 0.0013 -0.0001 -0.4139 -0.0072 0.0001 -0.5915 -0.0034 0.0000 0.0000 0.0000 0.5148 0.0000 0.0000 -0.1427 -0.0179 ( 90.75%) 0.9526*Cl 6 s( 23.74%)p 3.21( 76.11%)d 0.01( 0.15%) 0.0000 -0.0001 0.4871 0.0124 -0.0002 0.0000 0.4521 -0.0004 0.0000 0.7462 -0.0024 0.0000 0.0000 0.0000 0.0351 0.0000 0.0000 -0.0020 -0.0153 4. (1.99931) BD ( 1)Al 1 -Br 7 ( 6.18%) 0.2487*Al 1 s( 0.00%)p 1.00( 96.40%)d 0.04( 3.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9806 -0.0493 0.0000 0.1448 0.1227 0.0000 0.0000 ( 93.82%) 0.9686*Br 7 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0090 0.0000 0.0000 0.0000 -0.0297 0.0000 -0.0318 0.0000 0.0000 0.0000 0.0000 5. (1.92807) BD ( 2)Al 1 -Br 7 ( 17.49%) 0.4182*Al 1 s( 31.42%)p 1.51( 47.56%)d 0.67( 21.03%) 0.0000 -0.0002 0.5604 0.0093 0.0012 -0.0001 0.4871 0.0593 0.0001 0.4831 0.0380 0.0000 0.0000 0.0000 0.4558 0.0000 0.0000 -0.0487 -0.0128 ( 82.51%) 0.9084*Br 7 s( 21.46%)p 3.64( 78.22%)d 0.01( 0.32%) 0.0000 0.0000 0.0000 0.4632 0.0086 -0.0015 -0.0006 -0.0001 0.0000 0.0000 -0.6260 -0.0157 0.0000 0.0000 -0.6244 -0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0507 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0017 0.0000 -0.0246 6. (1.94167) BD ( 1)Al 2 -Cl 3 ( 14.69%) 0.3833*Al 2 s( 30.06%)p 1.58( 47.64%)d 0.74( 22.29%) 0.0000 0.0002 -0.5478 0.0227 0.0025 0.0000 -0.5708 -0.0597 0.0001 0.3831 0.0164 0.0000 0.0000 0.0000 0.4499 0.0000 0.0000 -0.1338 0.0513 ( 85.31%) 0.9236*Cl 3 s( 25.82%)p 2.86( 73.93%)d 0.01( 0.25%) 0.0000 0.0000 -0.5081 -0.0065 0.0012 0.0000 0.7149 -0.0220 0.0000 -0.4771 0.0122 0.0000 0.0000 0.0000 0.0410 0.0000 0.0000 -0.0166 0.0235 7. (1.94230) BD ( 1)Al 2 -Cl 5 ( 9.25%) 0.3041*Al 2 s( 19.30%)p 2.70( 52.12%)d 1.48( 28.57%) 0.0000 0.0004 -0.4387 -0.0248 -0.0013 -0.0001 -0.4139 -0.0072 0.0001 -0.5915 -0.0034 0.0000 0.0000 0.0000 -0.5148 0.0000 0.0000 0.1427 0.0179 ( 90.75%) 0.9526*Cl 5 s( 23.74%)p 3.21( 76.11%)d 0.01( 0.15%) 0.0000 0.0001 -0.4871 -0.0124 0.0002 0.0000 0.4521 -0.0004 0.0000 0.7462 -0.0024 0.0000 0.0000 0.0000 -0.0351 0.0000 0.0000 0.0020 0.0153 8. (1.94102) BD ( 1)Al 2 -Cl 6 ( 9.16%) 0.3027*Al 2 s( 18.86%)p 2.77( 52.21%)d 1.53( 28.93%) 0.0000 -0.0004 0.4343 0.0020 -0.0001 0.0000 -0.5103 -0.0077 -0.0001 0.5114 0.0088 0.0000 0.0000 0.0000 -0.5326 0.0000 0.0000 0.0594 -0.0459 ( 90.84%) 0.9531*Cl 6 s( 23.36%)p 3.28( 76.50%)d 0.01( 0.15%) 0.0000 -0.0001 0.4831 0.0125 -0.0002 0.0000 0.5726 -0.0008 -0.0001 -0.6612 0.0024 0.0000 0.0000 0.0000 -0.0336 0.0000 0.0000 0.0097 -0.0154 9. (1.99931) BD ( 1)Al 2 -Br 8 ( 6.18%) 0.2487*Al 2 s( 0.00%)p 1.00( 96.40%)d 0.04( 3.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9806 -0.0493 0.0000 -0.1448 -0.1227 0.0000 0.0000 ( 93.82%) 0.9686*Br 8 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0090 0.0000 0.0000 0.0000 0.0297 0.0000 0.0318 0.0000 0.0000 0.0000 0.0000 10. (1.92807) BD ( 2)Al 2 -Br 8 ( 17.49%) 0.4182*Al 2 s( 31.42%)p 1.51( 47.56%)d 0.67( 21.03%) 0.0000 -0.0002 0.5604 0.0093 0.0012 0.0001 -0.4871 -0.0593 -0.0001 -0.4831 -0.0380 0.0000 0.0000 0.0000 0.4558 0.0000 0.0000 -0.0487 -0.0128 ( 82.51%) 0.9084*Br 8 s( 21.46%)p 3.64( 78.22%)d 0.01( 0.32%) 0.0000 0.0000 0.0000 0.4632 0.0086 -0.0015 -0.0006 -0.0001 0.0000 0.0000 0.6260 0.0157 0.0000 0.0000 0.6244 0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0507 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0017 0.0000 -0.0246 11. (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 12. (1.99966) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99993) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 14. (1.99985) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 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 15. (1.99987) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (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 17. (1.99966) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99993) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 19. (1.99985) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 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 20. (1.99987) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1)Cl 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 22. (1.99981) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99996) CR ( 3)Cl 3 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 24. (1.99997) CR ( 4)Cl 3 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99999) CR ( 5)Cl 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 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (2.00000) CR ( 1)Cl 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 27. (1.99981) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99996) CR ( 3)Cl 4 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 29. (1.99997) CR ( 4)Cl 4 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99999) CR ( 5)Cl 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 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (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 32. (1.99983) CR ( 2)Cl 5 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99998) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99994) CR ( 4)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 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (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 36. (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 37. (1.99983) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99998) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99994) CR ( 4)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 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (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 41. (2.00000) CR ( 1)Br 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.99992) CR ( 2)Br 7 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99981) CR ( 3)Br 7 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 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (1.99999) CR ( 4)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 45. (1.99993) CR ( 5)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (1.99999) CR ( 6)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 47. (1.99994) CR ( 7)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 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 48. (2.00000) CR ( 8)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 49. (1.99999) CR ( 9)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 50. (1.99997) CR (10)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.99999) CR (11)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. (1.99999) CR (12)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (1.99999) CR (13)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 54. (1.99999) CR (14)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 55. (2.00000) CR ( 1)Br 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (1.99992) CR ( 2)Br 8 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (1.99981) CR ( 3)Br 8 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 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (1.99999) CR ( 4)Br 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 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 59. (1.99993) CR ( 5)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. (1.99999) CR ( 6)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 61. (1.99994) CR ( 7)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 62. (2.00000) CR ( 8)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 63. (1.99999) CR ( 9)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 64. (1.99997) CR (10)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. (1.99999) CR (11)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. (1.99999) CR (12)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. (1.99999) CR (13)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 68. (1.99999) CR (14)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 69. (1.98033) LP ( 1)Cl 3 s( 72.85%)p 0.37( 27.13%)d 0.00( 0.02%) 0.0000 -0.0003 0.8535 -0.0035 0.0006 0.0001 0.4926 -0.0075 -0.0001 -0.1689 0.0065 0.0000 0.0000 0.0000 0.0088 0.0000 0.0000 -0.0069 0.0066 70. (1.95929) LP ( 2)Cl 3 s( 1.31%)p75.23( 98.63%)d 0.04( 0.06%) 0.0000 -0.0001 0.1145 -0.0023 -0.0001 0.0001 -0.4937 -0.0050 0.0000 -0.8617 -0.0096 0.0000 0.0000 0.0000 0.0094 0.0000 0.0000 0.0216 0.0011 71. (1.90179) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9995 0.0119 0.0000 -0.0228 0.0160 0.0000 0.0000 72. (1.98033) LP ( 1)Cl 4 s( 72.85%)p 0.37( 27.13%)d 0.00( 0.02%) 0.0000 -0.0003 0.8535 -0.0035 0.0006 -0.0001 -0.4926 0.0075 0.0001 0.1689 -0.0065 0.0000 0.0000 0.0000 0.0088 0.0000 0.0000 -0.0069 0.0066 73. (1.95929) LP ( 2)Cl 4 s( 1.31%)p75.23( 98.63%)d 0.04( 0.06%) 0.0000 -0.0001 0.1145 -0.0023 -0.0001 -0.0001 0.4937 0.0050 0.0000 0.8617 0.0096 0.0000 0.0000 0.0000 0.0094 0.0000 0.0000 0.0216 0.0011 74. (1.90179) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9995 0.0119 0.0000 0.0228 -0.0160 0.0000 0.0000 75. (1.98395) LP ( 1)Cl 5 s( 52.95%)p 0.89( 47.03%)d 0.00( 0.02%) 0.0000 -0.0002 0.7275 -0.0164 0.0002 0.0000 0.6831 -0.0054 0.0000 0.0605 -0.0003 0.0000 0.0000 0.0000 -0.0019 0.0000 0.0000 -0.0108 0.0088 76. (1.93858) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0050 0.0000 -0.0222 -0.0020 0.0000 0.0000 77. (1.98395) LP ( 1)Cl 6 s( 52.95%)p 0.89( 47.03%)d 0.00( 0.02%) 0.0000 -0.0002 0.7275 -0.0164 0.0002 0.0000 -0.6831 0.0054 0.0000 -0.0605 0.0003 0.0000 0.0000 0.0000 -0.0019 0.0000 0.0000 -0.0108 0.0088 78. (1.93858) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0050 0.0000 0.0222 0.0020 0.0000 0.0000 79. (1.97773) LP ( 1)Br 7 s( 77.38%)p 0.29( 22.61%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8797 -0.0035 0.0005 0.0003 0.0000 0.0000 0.0002 0.4104 0.0031 0.0000 0.0002 0.2401 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0039 0.0000 0.0046 80. (1.95414) LP ( 2)Br 7 s( 1.13%)p87.43( 98.75%)d 0.11( 0.12%) 0.0000 0.0000 0.0001 0.1062 -0.0030 -0.0011 -0.0005 0.0000 0.0000 0.0001 -0.6613 0.0043 0.0000 0.0000 0.7416 -0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0352 0.0000 0.0019 81. (1.97773) LP ( 1)Br 8 s( 77.38%)p 0.29( 22.61%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8797 -0.0035 0.0005 0.0003 0.0000 0.0000 -0.0002 -0.4104 -0.0031 0.0000 -0.0002 -0.2401 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0039 0.0000 0.0046 82. (1.95414) LP ( 2)Br 8 s( 1.13%)p87.43( 98.75%)d 0.11( 0.12%) 0.0000 0.0000 0.0001 0.1062 -0.0030 -0.0011 -0.0005 0.0000 0.0000 -0.0001 0.6613 -0.0043 0.0000 0.0000 -0.7416 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0352 0.0000 0.0019 83. (0.01449) RY*( 1)Al 1 s( 0.65%)p24.36( 15.74%)d99.99( 83.62%) 0.0000 0.0000 0.0151 0.0787 -0.0063 0.0000 -0.0182 0.1320 0.0000 0.0892 -0.3629 0.0000 0.0000 0.0000 -0.1790 0.0000 0.0000 -0.8958 -0.0398 84. (0.01399) RY*( 2)Al 1 s( 0.00%)p 1.00( 3.83%)d25.08( 96.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1785 -0.0805 0.0000 0.9374 0.2881 0.0000 0.0000 85. (0.01062) RY*( 3)Al 1 s( 0.05%)p99.99( 99.38%)d10.79( 0.57%) 0.0000 0.0000 0.0048 0.0215 -0.0064 0.0000 0.0691 -0.9708 0.0000 0.0176 -0.2152 0.0000 0.0000 0.0000 0.0382 0.0000 0.0000 -0.0600 -0.0253 86. (0.00556) RY*( 4)Al 1 s( 1.12%)p74.63( 83.57%)d13.68( 15.31%) 0.0000 0.0000 0.0177 0.1043 -0.0013 0.0000 -0.0034 0.1802 0.0000 -0.0037 -0.8962 0.0000 0.0000 0.0000 0.0757 0.0000 0.0000 0.3839 -0.0063 87. (0.00464) RY*( 5)Al 1 s( 0.00%)p 1.00( 0.55%)d99.99( 99.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0732 0.0120 0.0000 -0.3047 0.9495 0.0000 0.0000 88. (0.00048) RY*( 6)Al 1 s( 97.11%)p 0.02( 1.72%)d 0.01( 1.17%) 0.0000 0.0000 -0.0143 0.9852 -0.0142 0.0000 -0.0073 -0.0079 0.0000 0.0133 0.1300 0.0000 0.0000 0.0000 -0.0169 0.0000 0.0000 0.0418 -0.0984 89. (0.00014) RY*( 7)Al 1 s( 0.00%)p 1.00( 99.22%)d 0.01( 0.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0350 0.9955 0.0000 0.0867 0.0179 0.0000 0.0000 90. (0.00006) RY*( 8)Al 1 s( 6.93%)p 0.01( 0.07%)d13.43( 93.01%) 91. (0.00001) RY*( 9)Al 1 s( 94.50%)p 0.00( 0.00%)d 0.06( 5.50%) 92. (0.01449) RY*( 1)Al 2 s( 0.65%)p24.36( 15.74%)d99.99( 83.62%) 0.0000 0.0000 0.0151 0.0787 -0.0063 0.0000 0.0182 -0.1320 0.0000 -0.0892 0.3629 0.0000 0.0000 0.0000 -0.1790 0.0000 0.0000 -0.8958 -0.0398 93. (0.01399) RY*( 2)Al 2 s( 0.00%)p 1.00( 3.83%)d25.08( 96.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1785 0.0805 0.0000 0.9374 0.2881 0.0000 0.0000 94. (0.01062) RY*( 3)Al 2 s( 0.05%)p99.99( 99.38%)d10.79( 0.57%) 0.0000 0.0000 0.0048 0.0215 -0.0064 0.0000 -0.0691 0.9708 0.0000 -0.0176 0.2152 0.0000 0.0000 0.0000 0.0382 0.0000 0.0000 -0.0600 -0.0253 95. (0.00556) RY*( 4)Al 2 s( 1.12%)p74.63( 83.57%)d13.68( 15.31%) 0.0000 0.0000 0.0177 0.1043 -0.0013 0.0000 0.0034 -0.1802 0.0000 0.0037 0.8962 0.0000 0.0000 0.0000 0.0757 0.0000 0.0000 0.3839 -0.0063 96. (0.00464) RY*( 5)Al 2 s( 0.00%)p 1.00( 0.55%)d99.99( 99.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0732 -0.0120 0.0000 -0.3047 0.9495 0.0000 0.0000 97. (0.00048) RY*( 6)Al 2 s( 97.11%)p 0.02( 1.72%)d 0.01( 1.17%) 0.0000 0.0000 -0.0143 0.9852 -0.0142 0.0000 0.0073 0.0079 0.0000 -0.0133 -0.1300 0.0000 0.0000 0.0000 -0.0169 0.0000 0.0000 0.0418 -0.0984 98. (0.00014) RY*( 7)Al 2 s( 0.00%)p 1.00( 99.22%)d 0.01( 0.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0350 0.9955 0.0000 -0.0867 -0.0179 0.0000 0.0000 99. (0.00006) RY*( 8)Al 2 s( 6.93%)p 0.01( 0.07%)d13.43( 93.01%) 100. (0.00001) RY*( 9)Al 2 s( 94.50%)p 0.00( 0.00%)d 0.06( 5.50%) 101. (0.00049) RY*( 1)Cl 3 s( 27.96%)p 2.42( 67.59%)d 0.16( 4.45%) 0.0000 0.0000 0.0007 0.5227 0.0795 0.0000 -0.0105 -0.4049 0.0000 -0.0018 0.7155 0.0000 0.0000 0.0000 -0.1963 0.0000 0.0000 0.0460 0.0618 102. (0.00033) RY*( 2)Cl 3 s( 9.30%)p 1.49( 13.86%)d 8.26( 76.84%) 0.0000 0.0000 0.0012 0.3007 0.0508 0.0000 -0.0100 -0.1441 0.0000 -0.0139 -0.3428 0.0000 0.0000 0.0000 -0.2917 0.0000 0.0000 -0.8207 0.0989 103. (0.00017) RY*( 3)Cl 3 s( 0.00%)p 1.00( 78.09%)d 0.28( 21.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 0.8837 0.0000 0.4434 -0.1500 0.0000 0.0000 104. (0.00012) RY*( 4)Cl 3 s( 34.30%)p 0.48( 16.40%)d 1.44( 49.31%) 0.0000 0.0000 0.0083 0.5790 -0.0873 0.0000 -0.0118 -0.1817 0.0000 0.0233 -0.3609 0.0000 0.0000 0.0000 0.6595 0.0000 0.0000 0.1747 0.1661 105. (0.00013) RY*( 5)Cl 3 s( 15.09%)p 5.49( 82.89%)d 0.13( 2.02%) 0.0000 0.0000 -0.0019 0.3872 -0.0321 0.0000 0.0077 0.8808 0.0000 -0.0157 0.2296 0.0000 0.0000 0.0000 0.0355 0.0000 0.0000 -0.1138 0.0775 106. (0.00005) RY*( 6)Cl 3 s( 14.44%)p 1.27( 18.31%)d 4.66( 67.25%) 107. (0.00002) RY*( 7)Cl 3 s( 0.00%)p 1.00( 1.83%)d53.71( 98.17%) 108. (0.00002) RY*( 8)Cl 3 s( 0.00%)p 1.00( 20.16%)d 3.96( 79.84%) 109. (0.00000) RY*( 9)Cl 3 s( 98.07%)p 0.00( 0.49%)d 0.01( 1.44%) 110. (0.00000) RY*(10)Cl 3 s( 0.86%)p 0.91( 0.78%)d99.99( 98.37%) 111. (0.00049) RY*( 1)Cl 4 s( 27.96%)p 2.42( 67.59%)d 0.16( 4.45%) 0.0000 0.0000 0.0007 0.5227 0.0795 0.0000 0.0105 0.4049 0.0000 0.0018 -0.7155 0.0000 0.0000 0.0000 -0.1963 0.0000 0.0000 0.0460 0.0618 112. (0.00033) RY*( 2)Cl 4 s( 9.30%)p 1.49( 13.86%)d 8.26( 76.84%) 0.0000 0.0000 0.0012 0.3007 0.0508 0.0000 0.0100 0.1441 0.0000 0.0139 0.3428 0.0000 0.0000 0.0000 -0.2917 0.0000 0.0000 -0.8207 0.0989 113. (0.00017) RY*( 3)Cl 4 s( 0.00%)p 1.00( 78.09%)d 0.28( 21.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 0.8837 0.0000 -0.4434 0.1500 0.0000 0.0000 114. (0.00012) RY*( 4)Cl 4 s( 34.30%)p 0.48( 16.40%)d 1.44( 49.31%) 0.0000 0.0000 0.0083 0.5790 -0.0873 0.0000 0.0118 0.1817 0.0000 -0.0233 0.3609 0.0000 0.0000 0.0000 0.6595 0.0000 0.0000 0.1747 0.1661 115. (0.00013) RY*( 5)Cl 4 s( 15.09%)p 5.49( 82.89%)d 0.13( 2.02%) 0.0000 0.0000 -0.0019 0.3872 -0.0321 0.0000 -0.0077 -0.8808 0.0000 0.0157 -0.2296 0.0000 0.0000 0.0000 0.0355 0.0000 0.0000 -0.1138 0.0775 116. (0.00005) RY*( 6)Cl 4 s( 14.44%)p 1.27( 18.31%)d 4.66( 67.25%) 117. (0.00002) RY*( 7)Cl 4 s( 0.00%)p 1.00( 1.83%)d53.71( 98.17%) 118. (0.00002) RY*( 8)Cl 4 s( 0.00%)p 1.00( 20.16%)d 3.96( 79.84%) 119. (0.00000) RY*( 9)Cl 4 s( 98.07%)p 0.00( 0.49%)d 0.01( 1.44%) 120. (0.00000) RY*(10)Cl 4 s( 0.86%)p 0.91( 0.78%)d99.99( 98.37%) 121. (0.00142) RY*( 1)Cl 5 s( 16.32%)p 1.48( 24.15%)d 3.65( 59.54%) 0.0000 0.0000 0.0035 0.4035 0.0174 0.0000 0.0108 -0.4897 0.0000 -0.0010 -0.0396 0.0000 0.0000 0.0000 0.0844 0.0000 0.0000 0.7271 0.2441 122. (0.00078) RY*( 2)Cl 5 s( 0.11%)p99.99( 83.47%)d99.99( 16.42%) 0.0000 0.0000 -0.0002 0.0332 -0.0050 0.0000 -0.0010 -0.0729 0.0000 0.0231 0.9104 0.0000 0.0000 0.0000 0.4003 0.0000 0.0000 -0.0626 -0.0049 123. (0.00046) RY*( 3)Cl 5 s( 14.53%)p 2.43( 35.34%)d 3.45( 50.13%) 0.0000 0.0000 -0.0032 0.3769 0.0567 0.0000 -0.0055 -0.5936 0.0000 -0.0031 -0.0324 0.0000 0.0000 0.0000 -0.1655 0.0000 0.0000 -0.6593 0.1981 124. (0.00025) RY*( 4)Cl 5 s( 0.03%)p99.99( 17.03%)d99.99( 82.94%) 0.0000 0.0000 -0.0002 0.0149 0.0084 0.0000 -0.0039 -0.0319 0.0000 0.0434 -0.4092 0.0000 0.0000 0.0000 0.8960 0.0000 0.0000 -0.1619 0.0172 125. (0.00025) RY*( 5)Cl 5 s( 0.00%)p 1.00( 92.08%)d 0.09( 7.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0108 0.9595 0.0000 -0.2740 0.0644 0.0000 0.0000 126. (0.00017) RY*( 6)Cl 5 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 -0.0817 0.0000 -0.0522 0.9953 0.0000 0.0000 127. (0.00011) RY*( 7)Cl 5 s( 69.11%)p 0.42( 29.01%)d 0.03( 1.88%) 0.0000 0.0000 0.0003 0.8292 -0.0595 0.0000 0.0243 0.5380 0.0000 0.0024 0.0073 0.0000 0.0000 0.0000 0.0019 0.0000 0.0000 -0.0544 -0.1258 128. (0.00009) RY*( 8)Cl 5 s( 0.96%)p11.54( 11.07%)d91.72( 87.97%) 129. (0.00007) RY*( 9)Cl 5 s( 0.00%)p 1.00( 7.30%)d12.69( 92.70%) 130. (0.00000) RY*(10)Cl 5 s( 98.90%)p 0.00( 0.28%)d 0.01( 0.82%) 131. (0.00142) RY*( 1)Cl 6 s( 16.32%)p 1.48( 24.15%)d 3.65( 59.54%) 0.0000 0.0000 0.0035 0.4035 0.0174 0.0000 -0.0108 0.4897 0.0000 0.0010 0.0396 0.0000 0.0000 0.0000 0.0844 0.0000 0.0000 0.7271 0.2441 132. (0.00078) RY*( 2)Cl 6 s( 0.11%)p99.99( 83.47%)d99.99( 16.42%) 0.0000 0.0000 -0.0002 0.0332 -0.0050 0.0000 0.0010 0.0729 0.0000 -0.0231 -0.9104 0.0000 0.0000 0.0000 0.4003 0.0000 0.0000 -0.0626 -0.0049 133. (0.00046) RY*( 3)Cl 6 s( 14.53%)p 2.43( 35.34%)d 3.45( 50.13%) 0.0000 0.0000 -0.0032 0.3769 0.0567 0.0000 0.0055 0.5936 0.0000 0.0031 0.0324 0.0000 0.0000 0.0000 -0.1655 0.0000 0.0000 -0.6593 0.1981 134. (0.00025) RY*( 4)Cl 6 s( 0.03%)p99.99( 17.03%)d99.99( 82.94%) 0.0000 0.0000 -0.0002 0.0149 0.0084 0.0000 0.0039 0.0319 0.0000 -0.0434 0.4092 0.0000 0.0000 0.0000 0.8960 0.0000 0.0000 -0.1619 0.0172 135. (0.00025) RY*( 5)Cl 6 s( 0.00%)p 1.00( 92.08%)d 0.09( 7.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0108 0.9595 0.0000 0.2740 -0.0644 0.0000 0.0000 136. (0.00017) RY*( 6)Cl 6 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 0.0817 0.0000 -0.0522 0.9953 0.0000 0.0000 137. (0.00011) RY*( 7)Cl 6 s( 69.11%)p 0.42( 29.01%)d 0.03( 1.88%) 0.0000 0.0000 0.0003 0.8292 -0.0595 0.0000 -0.0243 -0.5380 0.0000 -0.0024 -0.0073 0.0000 0.0000 0.0000 0.0019 0.0000 0.0000 -0.0544 -0.1258 138. (0.00009) RY*( 8)Cl 6 s( 0.96%)p11.54( 11.07%)d91.72( 87.97%) 139. (0.00007) RY*( 9)Cl 6 s( 0.00%)p 1.00( 7.30%)d12.69( 92.70%) 140. (0.00000) RY*(10)Cl 6 s( 98.90%)p 0.00( 0.28%)d 0.01( 0.82%) 141. (0.00051) RY*( 1)Br 7 s( 17.27%)p 1.70( 29.29%)d 3.10( 53.44%) 0.0000 0.0000 0.0000 -0.0080 -0.0169 0.4148 -0.0147 -0.0028 0.0000 0.0000 0.0003 0.1717 0.0000 0.0000 0.0274 0.5125 0.0000 0.0000 0.0000 0.0000 0.0000 0.5592 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4625 0.0000 -0.0887 142. (0.00031) RY*( 2)Br 7 s( 1.98%)p 9.37( 18.58%)d40.07( 79.44%) 0.0000 0.0000 0.0000 0.0030 0.1369 -0.0253 -0.0198 -0.0065 0.0000 0.0000 -0.0232 -0.1756 0.0000 0.0000 0.0158 -0.3926 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2141 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8313 0.0000 0.2398 143. (0.00018) RY*( 3)Br 7 s( 30.38%)p 1.16( 35.20%)d 1.13( 34.43%) 0.0000 0.0000 0.0000 0.0132 0.5353 0.1223 0.0440 0.0110 0.0000 0.0000 -0.0299 0.4220 0.0000 0.0000 -0.0252 0.4152 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5556 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0041 0.0000 0.1886 144. (0.00010) RY*( 4)Br 7 s( 43.07%)p 1.20( 51.66%)d 0.12( 5.26%) 0.0000 0.0000 0.0000 -0.0065 0.6512 -0.0781 0.0234 -0.0006 0.0000 0.0000 0.0167 -0.6947 0.0000 0.0000 0.0197 0.1826 0.0000 0.0000 0.0000 0.0000 0.0000 0.1847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0934 0.0000 -0.0990 145. (0.00009) RY*( 5)Br 7 s( 0.00%)p 1.00( 48.99%)d 1.04( 51.01%) 146. (0.00007) RY*( 6)Br 7 s( 32.09%)p 1.64( 52.54%)d 0.48( 15.37%) 147. (0.00005) RY*( 7)Br 7 s( 0.00%)p 1.00( 7.10%)d13.09( 92.90%) 148. (0.00003) RY*( 8)Br 7 s( 0.00%)p 1.00( 44.10%)d 1.27( 55.90%) 149. (0.00001) RY*( 9)Br 7 s( 75.28%)p 0.17( 12.93%)d 0.16( 11.79%) 150. (0.00000) RY*(10)Br 7 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.01%) 151. (0.00000) RY*(11)Br 7 s( 99.87%)p 0.00( 0.06%)d 0.00( 0.07%) 152. (0.00001) RY*(12)Br 7 s( 0.10%)p 1.68( 0.17%)d99.99( 99.73%) 153. (0.00051) RY*( 1)Br 8 s( 17.27%)p 1.70( 29.29%)d 3.10( 53.44%) 0.0000 0.0000 0.0000 -0.0080 -0.0169 0.4148 -0.0147 -0.0028 0.0000 0.0000 -0.0003 -0.1717 0.0000 0.0000 -0.0274 -0.5125 0.0000 0.0000 0.0000 0.0000 0.0000 0.5592 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4625 0.0000 -0.0887 154. (0.00031) RY*( 2)Br 8 s( 1.98%)p 9.37( 18.58%)d40.07( 79.44%) 0.0000 0.0000 0.0000 0.0030 0.1369 -0.0253 -0.0198 -0.0065 0.0000 0.0000 0.0232 0.1756 0.0000 0.0000 -0.0158 0.3926 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2141 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8313 0.0000 0.2398 155. (0.00018) RY*( 3)Br 8 s( 30.38%)p 1.16( 35.20%)d 1.13( 34.43%) 0.0000 0.0000 0.0000 0.0132 0.5353 0.1223 0.0440 0.0110 0.0000 0.0000 0.0299 -0.4220 0.0000 0.0000 0.0252 -0.4152 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5556 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0041 0.0000 0.1886 156. (0.00010) RY*( 4)Br 8 s( 43.07%)p 1.20( 51.66%)d 0.12( 5.26%) 0.0000 0.0000 0.0000 -0.0065 0.6512 -0.0781 0.0234 -0.0006 0.0000 0.0000 -0.0167 0.6947 0.0000 0.0000 -0.0197 -0.1826 0.0000 0.0000 0.0000 0.0000 0.0000 0.1847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0934 0.0000 -0.0990 157. (0.00009) RY*( 5)Br 8 s( 0.00%)p 1.00( 48.99%)d 1.04( 51.01%) 158. (0.00007) RY*( 6)Br 8 s( 32.09%)p 1.64( 52.54%)d 0.48( 15.37%) 159. (0.00005) RY*( 7)Br 8 s( 0.00%)p 1.00( 7.10%)d13.09( 92.90%) 160. (0.00003) RY*( 8)Br 8 s( 0.00%)p 1.00( 44.10%)d 1.27( 55.90%) 161. (0.00001) RY*( 9)Br 8 s( 75.28%)p 0.17( 12.93%)d 0.16( 11.79%) 162. (0.00000) RY*(10)Br 8 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.01%) 163. (0.00000) RY*(11)Br 8 s( 99.87%)p 0.00( 0.06%)d 0.00( 0.07%) 164. (0.00001) RY*(12)Br 8 s( 0.10%)p 1.68( 0.17%)d99.99( 99.73%) 165. (0.07524) BD*( 1)Al 1 -Cl 4 ( 85.31%) 0.9236*Al 1 s( 30.06%)p 1.58( 47.64%)d 0.74( 22.29%) 0.0000 -0.0002 0.5478 -0.0227 -0.0025 0.0000 -0.5708 -0.0597 0.0001 0.3831 0.0164 0.0000 0.0000 0.0000 -0.4499 0.0000 0.0000 0.1338 -0.0513 ( 14.69%) -0.3833*Cl 4 s( 25.82%)p 2.86( 73.93%)d 0.01( 0.25%) 0.0000 0.0000 0.5081 0.0065 -0.0012 0.0000 0.7149 -0.0220 0.0000 -0.4771 0.0122 0.0000 0.0000 0.0000 -0.0410 0.0000 0.0000 0.0166 -0.0235 166. (0.11073) BD*( 1)Al 1 -Cl 5 ( 90.84%) 0.9531*Al 1 s( 18.86%)p 2.77( 52.21%)d 1.53( 28.93%) 0.0000 0.0004 -0.4343 -0.0020 0.0001 0.0000 -0.5103 -0.0077 -0.0001 0.5114 0.0088 0.0000 0.0000 0.0000 0.5326 0.0000 0.0000 -0.0594 0.0459 ( 9.16%) -0.3027*Cl 5 s( 23.36%)p 3.28( 76.50%)d 0.01( 0.15%) 0.0000 0.0001 -0.4831 -0.0125 0.0002 0.0000 0.5726 -0.0008 -0.0001 -0.6612 0.0024 0.0000 0.0000 0.0000 0.0336 0.0000 0.0000 -0.0097 0.0154 167. (0.10240) BD*( 1)Al 1 -Cl 6 ( 90.75%) 0.9526*Al 1 s( 19.30%)p 2.70( 52.12%)d 1.48( 28.57%) 0.0000 -0.0004 0.4387 0.0248 0.0013 -0.0001 -0.4139 -0.0072 0.0001 -0.5915 -0.0034 0.0000 0.0000 0.0000 0.5148 0.0000 0.0000 -0.1427 -0.0179 ( 9.25%) -0.3041*Cl 6 s( 23.74%)p 3.21( 76.11%)d 0.01( 0.15%) 0.0000 -0.0001 0.4871 0.0124 -0.0002 0.0000 0.4521 -0.0004 0.0000 0.7462 -0.0024 0.0000 0.0000 0.0000 0.0351 0.0000 0.0000 -0.0020 -0.0153 168. (0.14084) BD*( 1)Al 1 -Br 7 ( 93.82%) 0.9686*Al 1 s( 0.00%)p 1.00( 96.40%)d 0.04( 3.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9806 -0.0493 0.0000 0.1448 0.1227 0.0000 0.0000 ( 6.18%) -0.2487*Br 7 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0090 0.0000 0.0000 0.0000 -0.0297 0.0000 -0.0318 0.0000 0.0000 0.0000 0.0000 169. (0.06802) BD*( 2)Al 1 -Br 7 ( 82.51%) 0.9084*Al 1 s( 31.42%)p 1.51( 47.56%)d 0.67( 21.03%) 0.0000 -0.0002 0.5604 0.0093 0.0012 -0.0001 0.4871 0.0593 0.0001 0.4831 0.0380 0.0000 0.0000 0.0000 0.4558 0.0000 0.0000 -0.0487 -0.0128 ( 17.49%) -0.4182*Br 7 s( 21.46%)p 3.64( 78.22%)d 0.01( 0.32%) 0.0000 0.0000 0.0000 0.4632 0.0086 -0.0015 -0.0006 -0.0001 0.0000 0.0000 -0.6260 -0.0157 0.0000 0.0000 -0.6244 -0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0507 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0017 0.0000 -0.0246 170. (0.07524) BD*( 1)Al 2 -Cl 3 ( 85.31%) 0.9236*Al 2 s( 30.06%)p 1.58( 47.64%)d 0.74( 22.29%) 0.0000 0.0002 -0.5478 0.0227 0.0025 0.0000 -0.5708 -0.0597 0.0001 0.3831 0.0164 0.0000 0.0000 0.0000 0.4499 0.0000 0.0000 -0.1338 0.0513 ( 14.69%) -0.3833*Cl 3 s( 25.82%)p 2.86( 73.93%)d 0.01( 0.25%) 0.0000 0.0000 -0.5081 -0.0065 0.0012 0.0000 0.7149 -0.0220 0.0000 -0.4771 0.0122 0.0000 0.0000 0.0000 0.0410 0.0000 0.0000 -0.0166 0.0235 171. (0.10240) BD*( 1)Al 2 -Cl 5 ( 90.75%) 0.9526*Al 2 s( 19.30%)p 2.70( 52.12%)d 1.48( 28.57%) 0.0000 0.0004 -0.4387 -0.0248 -0.0013 -0.0001 -0.4139 -0.0072 0.0001 -0.5915 -0.0034 0.0000 0.0000 0.0000 -0.5148 0.0000 0.0000 0.1427 0.0179 ( 9.25%) -0.3041*Cl 5 s( 23.74%)p 3.21( 76.11%)d 0.01( 0.15%) 0.0000 0.0001 -0.4871 -0.0124 0.0002 0.0000 0.4521 -0.0004 0.0000 0.7462 -0.0024 0.0000 0.0000 0.0000 -0.0351 0.0000 0.0000 0.0020 0.0153 172. (0.11073) BD*( 1)Al 2 -Cl 6 ( 90.84%) 0.9531*Al 2 s( 18.86%)p 2.77( 52.21%)d 1.53( 28.93%) 0.0000 -0.0004 0.4343 0.0020 -0.0001 0.0000 -0.5103 -0.0077 -0.0001 0.5114 0.0088 0.0000 0.0000 0.0000 -0.5326 0.0000 0.0000 0.0594 -0.0459 ( 9.16%) -0.3027*Cl 6 s( 23.36%)p 3.28( 76.50%)d 0.01( 0.15%) 0.0000 -0.0001 0.4831 0.0125 -0.0002 0.0000 0.5726 -0.0008 -0.0001 -0.6612 0.0024 0.0000 0.0000 0.0000 -0.0336 0.0000 0.0000 0.0097 -0.0154 173. (0.14084) BD*( 1)Al 2 -Br 8 ( 93.82%) 0.9686*Al 2 s( 0.00%)p 1.00( 96.40%)d 0.04( 3.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9806 -0.0493 0.0000 -0.1448 -0.1227 0.0000 0.0000 ( 6.18%) -0.2487*Br 8 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0090 0.0000 0.0000 0.0000 0.0297 0.0000 0.0318 0.0000 0.0000 0.0000 0.0000 174. (0.06802) BD*( 2)Al 2 -Br 8 ( 82.51%) 0.9084*Al 2 s( 31.42%)p 1.51( 47.56%)d 0.67( 21.03%) 0.0000 -0.0002 0.5604 0.0093 0.0012 0.0001 -0.4871 -0.0593 -0.0001 -0.4831 -0.0380 0.0000 0.0000 0.0000 0.4558 0.0000 0.0000 -0.0487 -0.0128 ( 17.49%) -0.4182*Br 8 s( 21.46%)p 3.64( 78.22%)d 0.01( 0.32%) 0.0000 0.0000 0.0000 0.4632 0.0086 -0.0015 -0.0006 -0.0001 0.0000 0.0000 0.6260 0.0157 0.0000 0.0000 0.6244 0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0507 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0017 0.0000 -0.0246 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 -Cl 4 90.0 147.5 -- -- -- 90.0 326.1 1.3 2. BD ( 1)Al 1 -Cl 5 90.0 313.5 90.0 314.9 1.4 90.0 130.9 2.5 3. BD ( 1)Al 1 -Cl 6 90.0 236.3 90.0 234.7 1.6 90.0 58.7 2.4 4. BD ( 1)Al 1 -Br 7 90.0 43.7 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 2)Al 1 -Br 7 90.0 43.7 -- -- -- 90.0 224.8 1.2 6. BD ( 1)Al 2 -Cl 3 90.0 327.5 -- -- -- 90.0 146.1 1.3 7. BD ( 1)Al 2 -Cl 5 90.0 56.3 90.0 54.7 1.6 90.0 238.7 2.4 8. BD ( 1)Al 2 -Cl 6 90.0 133.5 90.0 134.9 1.4 90.0 310.9 2.5 9. BD ( 1)Al 2 -Br 8 90.0 223.7 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 2)Al 2 -Br 8 90.0 223.7 -- -- -- 90.0 44.8 1.2 69. LP ( 1)Cl 3 -- -- 90.0 341.5 -- -- -- -- 70. LP ( 2)Cl 3 -- -- 90.0 240.2 -- -- -- -- 71. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 72. LP ( 1)Cl 4 -- -- 90.0 161.5 -- -- -- -- 73. LP ( 2)Cl 4 -- -- 90.0 60.2 -- -- -- -- 74. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 75. LP ( 1)Cl 5 -- -- 90.0 5.1 -- -- -- -- 76. LP ( 2)Cl 5 -- -- 0.0 0.0 -- -- -- -- 77. LP ( 1)Cl 6 -- -- 90.0 185.1 -- -- -- -- 78. LP ( 2)Cl 6 -- -- 0.0 0.0 -- -- -- -- 80. LP ( 2)Br 7 -- -- 90.0 131.8 -- -- -- -- 82. LP ( 2)Br 8 -- -- 90.0 311.8 -- -- -- -- 166. BD*( 1)Al 1 -Cl 5 90.0 313.5 90.0 314.9 1.4 90.0 130.9 2.5 167. BD*( 1)Al 1 -Cl 6 90.0 236.3 90.0 234.7 1.6 90.0 58.7 2.4 168. BD*( 1)Al 1 -Br 7 90.0 43.7 0.0 0.0 90.0 0.0 0.0 90.0 171. BD*( 1)Al 2 -Cl 5 90.0 56.3 90.0 54.7 1.6 90.0 238.7 2.4 172. BD*( 1)Al 2 -Cl 6 90.0 133.5 90.0 134.9 1.4 90.0 310.9 2.5 173. BD*( 1)Al 2 -Br 8 90.0 223.7 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 4 /134. RY*( 4)Cl 6 0.55 1.64 0.027 1. BD ( 1)Al 1 -Cl 4 /141. RY*( 1)Br 7 1.25 2.84 0.054 1. BD ( 1)Al 1 -Cl 4 /143. RY*( 3)Br 7 1.37 2.17 0.049 1. BD ( 1)Al 1 -Cl 4 /144. RY*( 4)Br 7 0.64 3.48 0.043 1. BD ( 1)Al 1 -Cl 4 /149. RY*( 9)Br 7 1.21 13.29 0.115 1. BD ( 1)Al 1 -Cl 4 /150. RY*( 10)Br 7 0.63 23.56 0.111 1. BD ( 1)Al 1 -Cl 4 /151. RY*( 11)Br 7 1.27 46.39 0.220 1. BD ( 1)Al 1 -Cl 4 /165. BD*( 1)Al 1 -Cl 4 1.99 0.91 0.038 1. BD ( 1)Al 1 -Cl 4 /166. BD*( 1)Al 1 -Cl 5 12.16 0.85 0.092 1. BD ( 1)Al 1 -Cl 4 /167. BD*( 1)Al 1 -Cl 6 22.34 0.85 0.125 1. BD ( 1)Al 1 -Cl 4 /169. BD*( 2)Al 1 -Br 7 15.88 0.87 0.105 2. BD ( 1)Al 1 -Cl 5 / 94. RY*( 3)Al 2 0.96 0.78 0.025 2. BD ( 1)Al 1 -Cl 5 / 95. RY*( 4)Al 2 0.54 0.84 0.019 2. BD ( 1)Al 1 -Cl 5 /116. RY*( 6)Cl 4 0.55 1.49 0.026 2. BD ( 1)Al 1 -Cl 5 /141. RY*( 1)Br 7 1.26 2.81 0.054 2. BD ( 1)Al 1 -Cl 5 /143. RY*( 3)Br 7 1.26 2.15 0.047 2. BD ( 1)Al 1 -Cl 5 /149. RY*( 9)Br 7 1.03 13.26 0.106 2. BD ( 1)Al 1 -Cl 5 /150. RY*( 10)Br 7 0.54 23.53 0.102 2. BD ( 1)Al 1 -Cl 5 /151. RY*( 11)Br 7 1.08 46.36 0.203 2. BD ( 1)Al 1 -Cl 5 /165. BD*( 1)Al 1 -Cl 4 7.87 0.88 0.074 2. BD ( 1)Al 1 -Cl 5 /166. BD*( 1)Al 1 -Cl 5 1.86 0.83 0.035 2. BD ( 1)Al 1 -Cl 5 /167. BD*( 1)Al 1 -Cl 6 20.52 0.82 0.117 2. BD ( 1)Al 1 -Cl 5 /169. BD*( 2)Al 1 -Br 7 15.48 0.84 0.102 2. BD ( 1)Al 1 -Cl 5 /172. BD*( 1)Al 2 -Cl 6 1.50 0.83 0.032 2. BD ( 1)Al 1 -Cl 5 /174. BD*( 2)Al 2 -Br 8 1.85 0.84 0.035 3. BD ( 1)Al 1 -Cl 6 / 94. RY*( 3)Al 2 0.56 0.78 0.019 3. BD ( 1)Al 1 -Cl 6 / 95. RY*( 4)Al 2 0.85 0.84 0.024 3. BD ( 1)Al 1 -Cl 6 /116. RY*( 6)Cl 4 1.00 1.50 0.035 3. BD ( 1)Al 1 -Cl 6 /141. RY*( 1)Br 7 1.74 2.82 0.063 3. BD ( 1)Al 1 -Cl 6 /142. RY*( 2)Br 7 0.60 1.29 0.025 3. BD ( 1)Al 1 -Cl 6 /143. RY*( 3)Br 7 1.37 2.15 0.049 3. BD ( 1)Al 1 -Cl 6 /144. RY*( 4)Br 7 1.02 3.46 0.054 3. BD ( 1)Al 1 -Cl 6 /149. RY*( 9)Br 7 1.68 13.26 0.135 3. BD ( 1)Al 1 -Cl 6 /150. RY*( 10)Br 7 0.84 23.53 0.128 3. BD ( 1)Al 1 -Cl 6 /151. RY*( 11)Br 7 1.66 46.37 0.252 3. BD ( 1)Al 1 -Cl 6 /165. BD*( 1)Al 1 -Cl 4 16.18 0.88 0.107 3. BD ( 1)Al 1 -Cl 6 /166. BD*( 1)Al 1 -Cl 5 20.80 0.83 0.119 3. BD ( 1)Al 1 -Cl 6 /167. BD*( 1)Al 1 -Cl 6 2.01 0.83 0.037 3. BD ( 1)Al 1 -Cl 6 /169. BD*( 2)Al 1 -Br 7 7.64 0.84 0.072 3. BD ( 1)Al 1 -Cl 6 /170. BD*( 1)Al 2 -Cl 3 1.99 0.88 0.038 3. BD ( 1)Al 1 -Cl 6 /171. BD*( 1)Al 2 -Cl 5 1.74 0.83 0.034 5. BD ( 2)Al 1 -Br 7 / 85. RY*( 3)Al 1 0.87 0.76 0.023 5. BD ( 2)Al 1 -Br 7 /116. RY*( 6)Cl 4 1.16 1.48 0.038 5. BD ( 2)Al 1 -Br 7 /141. RY*( 1)Br 7 0.86 2.80 0.045 5. BD ( 2)Al 1 -Br 7 /143. RY*( 3)Br 7 0.82 2.13 0.038 5. BD ( 2)Al 1 -Br 7 /144. RY*( 4)Br 7 0.58 3.44 0.041 5. BD ( 2)Al 1 -Br 7 /149. RY*( 9)Br 7 1.09 13.24 0.109 5. BD ( 2)Al 1 -Br 7 /150. RY*( 10)Br 7 0.52 23.51 0.100 5. BD ( 2)Al 1 -Br 7 /151. RY*( 11)Br 7 1.02 46.35 0.198 5. BD ( 2)Al 1 -Br 7 /165. BD*( 1)Al 1 -Cl 4 19.54 0.86 0.116 5. BD ( 2)Al 1 -Br 7 /166. BD*( 1)Al 1 -Cl 5 26.34 0.81 0.132 5. BD ( 2)Al 1 -Br 7 /167. BD*( 1)Al 1 -Cl 6 15.38 0.81 0.100 5. BD ( 2)Al 1 -Br 7 /169. BD*( 2)Al 1 -Br 7 2.74 0.83 0.042 6. BD ( 1)Al 2 -Cl 3 /124. RY*( 4)Cl 5 0.55 1.64 0.027 6. BD ( 1)Al 2 -Cl 3 /153. RY*( 1)Br 8 1.25 2.84 0.054 6. BD ( 1)Al 2 -Cl 3 /155. RY*( 3)Br 8 1.37 2.17 0.049 6. BD ( 1)Al 2 -Cl 3 /156. RY*( 4)Br 8 0.64 3.48 0.043 6. BD ( 1)Al 2 -Cl 3 /161. RY*( 9)Br 8 1.21 13.29 0.115 6. BD ( 1)Al 2 -Cl 3 /162. RY*( 10)Br 8 0.63 23.56 0.111 6. BD ( 1)Al 2 -Cl 3 /163. RY*( 11)Br 8 1.27 46.39 0.220 6. BD ( 1)Al 2 -Cl 3 /170. BD*( 1)Al 2 -Cl 3 1.99 0.91 0.038 6. BD ( 1)Al 2 -Cl 3 /171. BD*( 1)Al 2 -Cl 5 22.34 0.85 0.125 6. BD ( 1)Al 2 -Cl 3 /172. BD*( 1)Al 2 -Cl 6 12.16 0.85 0.092 6. BD ( 1)Al 2 -Cl 3 /174. BD*( 2)Al 2 -Br 8 15.88 0.87 0.105 7. BD ( 1)Al 2 -Cl 5 / 85. RY*( 3)Al 1 0.56 0.78 0.019 7. BD ( 1)Al 2 -Cl 5 / 86. RY*( 4)Al 1 0.85 0.84 0.024 7. BD ( 1)Al 2 -Cl 5 /106. RY*( 6)Cl 3 1.00 1.50 0.035 7. BD ( 1)Al 2 -Cl 5 /153. RY*( 1)Br 8 1.74 2.82 0.063 7. BD ( 1)Al 2 -Cl 5 /154. RY*( 2)Br 8 0.60 1.29 0.025 7. BD ( 1)Al 2 -Cl 5 /155. RY*( 3)Br 8 1.37 2.15 0.049 7. BD ( 1)Al 2 -Cl 5 /156. RY*( 4)Br 8 1.02 3.46 0.054 7. BD ( 1)Al 2 -Cl 5 /161. RY*( 9)Br 8 1.68 13.26 0.135 7. BD ( 1)Al 2 -Cl 5 /162. RY*( 10)Br 8 0.84 23.53 0.128 7. BD ( 1)Al 2 -Cl 5 /163. RY*( 11)Br 8 1.66 46.37 0.252 7. BD ( 1)Al 2 -Cl 5 /165. BD*( 1)Al 1 -Cl 4 1.99 0.88 0.038 7. BD ( 1)Al 2 -Cl 5 /167. BD*( 1)Al 1 -Cl 6 1.74 0.83 0.034 7. BD ( 1)Al 2 -Cl 5 /170. BD*( 1)Al 2 -Cl 3 16.18 0.88 0.107 7. BD ( 1)Al 2 -Cl 5 /171. BD*( 1)Al 2 -Cl 5 2.01 0.83 0.037 7. BD ( 1)Al 2 -Cl 5 /172. BD*( 1)Al 2 -Cl 6 20.80 0.83 0.119 7. BD ( 1)Al 2 -Cl 5 /174. BD*( 2)Al 2 -Br 8 7.64 0.84 0.072 8. BD ( 1)Al 2 -Cl 6 / 85. RY*( 3)Al 1 0.96 0.78 0.025 8. BD ( 1)Al 2 -Cl 6 / 86. RY*( 4)Al 1 0.54 0.84 0.019 8. BD ( 1)Al 2 -Cl 6 /106. RY*( 6)Cl 3 0.55 1.49 0.026 8. BD ( 1)Al 2 -Cl 6 /153. RY*( 1)Br 8 1.26 2.81 0.054 8. BD ( 1)Al 2 -Cl 6 /155. RY*( 3)Br 8 1.26 2.15 0.047 8. BD ( 1)Al 2 -Cl 6 /161. RY*( 9)Br 8 1.03 13.26 0.106 8. BD ( 1)Al 2 -Cl 6 /162. RY*( 10)Br 8 0.54 23.53 0.102 8. BD ( 1)Al 2 -Cl 6 /163. RY*( 11)Br 8 1.08 46.36 0.203 8. BD ( 1)Al 2 -Cl 6 /166. BD*( 1)Al 1 -Cl 5 1.50 0.83 0.032 8. BD ( 1)Al 2 -Cl 6 /169. BD*( 2)Al 1 -Br 7 1.85 0.84 0.035 8. BD ( 1)Al 2 -Cl 6 /170. BD*( 1)Al 2 -Cl 3 7.87 0.88 0.074 8. BD ( 1)Al 2 -Cl 6 /171. BD*( 1)Al 2 -Cl 5 20.52 0.82 0.117 8. BD ( 1)Al 2 -Cl 6 /172. BD*( 1)Al 2 -Cl 6 1.86 0.83 0.035 8. BD ( 1)Al 2 -Cl 6 /174. BD*( 2)Al 2 -Br 8 15.48 0.84 0.102 10. BD ( 2)Al 2 -Br 8 / 94. RY*( 3)Al 2 0.87 0.76 0.023 10. BD ( 2)Al 2 -Br 8 /106. RY*( 6)Cl 3 1.16 1.48 0.038 10. BD ( 2)Al 2 -Br 8 /153. RY*( 1)Br 8 0.86 2.80 0.045 10. BD ( 2)Al 2 -Br 8 /155. RY*( 3)Br 8 0.82 2.13 0.038 10. BD ( 2)Al 2 -Br 8 /156. RY*( 4)Br 8 0.58 3.44 0.041 10. BD ( 2)Al 2 -Br 8 /161. RY*( 9)Br 8 1.09 13.24 0.109 10. BD ( 2)Al 2 -Br 8 /162. RY*( 10)Br 8 0.52 23.51 0.100 10. BD ( 2)Al 2 -Br 8 /163. RY*( 11)Br 8 1.02 46.35 0.198 10. BD ( 2)Al 2 -Br 8 /170. BD*( 1)Al 2 -Cl 3 19.54 0.86 0.116 10. BD ( 2)Al 2 -Br 8 /171. BD*( 1)Al 2 -Cl 5 15.38 0.81 0.100 10. BD ( 2)Al 2 -Br 8 /172. BD*( 1)Al 2 -Cl 6 26.34 0.81 0.132 10. BD ( 2)Al 2 -Br 8 /174. BD*( 2)Al 2 -Br 8 2.74 0.83 0.042 12. CR ( 2)Al 1 /166. BD*( 1)Al 1 -Cl 5 0.57 5.08 0.049 12. CR ( 2)Al 1 /167. BD*( 1)Al 1 -Cl 6 0.59 5.08 0.050 17. CR ( 2)Al 2 /171. BD*( 1)Al 2 -Cl 5 0.59 5.08 0.050 17. CR ( 2)Al 2 /172. BD*( 1)Al 2 -Cl 6 0.57 5.08 0.049 21. CR ( 1)Cl 3 /172. BD*( 1)Al 2 -Cl 6 0.56 100.67 0.218 22. CR ( 2)Cl 3 / 92. RY*( 1)Al 2 0.54 10.64 0.068 22. CR ( 2)Cl 3 / 94. RY*( 3)Al 2 1.15 10.33 0.098 22. CR ( 2)Cl 3 / 95. RY*( 4)Al 2 0.80 10.40 0.081 22. CR ( 2)Cl 3 /171. BD*( 1)Al 2 -Cl 5 0.87 10.38 0.087 22. CR ( 2)Cl 3 /172. BD*( 1)Al 2 -Cl 6 4.11 10.38 0.190 26. CR ( 1)Cl 4 /166. BD*( 1)Al 1 -Cl 5 0.56 100.67 0.218 27. CR ( 2)Cl 4 / 83. RY*( 1)Al 1 0.54 10.64 0.068 27. CR ( 2)Cl 4 / 85. RY*( 3)Al 1 1.15 10.33 0.098 27. CR ( 2)Cl 4 / 86. RY*( 4)Al 1 0.80 10.40 0.081 27. CR ( 2)Cl 4 /166. BD*( 1)Al 1 -Cl 5 4.11 10.38 0.190 27. CR ( 2)Cl 4 /167. BD*( 1)Al 1 -Cl 6 0.87 10.38 0.087 32. CR ( 2)Cl 5 / 94. RY*( 3)Al 2 0.76 10.40 0.079 32. CR ( 2)Cl 5 /165. BD*( 1)Al 1 -Cl 4 1.89 10.50 0.128 32. CR ( 2)Cl 5 /167. BD*( 1)Al 1 -Cl 6 0.77 10.45 0.082 32. CR ( 2)Cl 5 /172. BD*( 1)Al 2 -Cl 6 0.75 10.45 0.081 32. CR ( 2)Cl 5 /174. BD*( 2)Al 2 -Br 8 1.83 10.46 0.126 37. CR ( 2)Cl 6 / 85. RY*( 3)Al 1 0.76 10.40 0.079 37. CR ( 2)Cl 6 /166. BD*( 1)Al 1 -Cl 5 0.75 10.45 0.081 37. CR ( 2)Cl 6 /169. BD*( 2)Al 1 -Br 7 1.83 10.46 0.126 37. CR ( 2)Cl 6 /170. BD*( 1)Al 2 -Cl 3 1.89 10.50 0.128 37. CR ( 2)Cl 6 /171. BD*( 1)Al 2 -Cl 5 0.77 10.45 0.082 42. CR ( 2)Br 7 / 85. RY*( 3)Al 1 2.20 68.20 0.347 42. CR ( 2)Br 7 / 86. RY*( 4)Al 1 0.77 68.26 0.205 42. CR ( 2)Br 7 /166. BD*( 1)Al 1 -Cl 5 0.62 68.25 0.189 42. CR ( 2)Br 7 /167. BD*( 1)Al 1 -Cl 6 2.43 68.24 0.373 43. CR ( 3)Br 7 / 85. RY*( 3)Al 1 0.87 8.46 0.077 43. CR ( 3)Br 7 /167. BD*( 1)Al 1 -Cl 6 3.71 8.51 0.163 56. CR ( 2)Br 8 / 94. RY*( 3)Al 2 2.20 68.20 0.347 56. CR ( 2)Br 8 / 95. RY*( 4)Al 2 0.77 68.26 0.205 56. CR ( 2)Br 8 /171. BD*( 1)Al 2 -Cl 5 2.43 68.24 0.373 56. CR ( 2)Br 8 /172. BD*( 1)Al 2 -Cl 6 0.62 68.25 0.189 57. CR ( 3)Br 8 / 94. RY*( 3)Al 2 0.87 8.46 0.077 57. CR ( 3)Br 8 /171. BD*( 1)Al 2 -Cl 5 3.71 8.51 0.163 69. LP ( 1)Cl 3 / 92. RY*( 1)Al 2 0.51 1.35 0.023 69. LP ( 1)Cl 3 / 94. RY*( 3)Al 2 2.07 1.04 0.042 69. LP ( 1)Cl 3 / 95. RY*( 4)Al 2 1.33 1.11 0.034 69. LP ( 1)Cl 3 /171. BD*( 1)Al 2 -Cl 5 1.38 1.09 0.035 69. LP ( 1)Cl 3 /172. BD*( 1)Al 2 -Cl 6 8.78 1.09 0.089 70. LP ( 2)Cl 3 / 92. RY*( 1)Al 2 2.27 0.80 0.038 70. LP ( 2)Cl 3 /171. BD*( 1)Al 2 -Cl 5 2.69 0.54 0.035 70. LP ( 2)Cl 3 /172. BD*( 1)Al 2 -Cl 6 0.68 0.54 0.017 70. LP ( 2)Cl 3 /174. BD*( 2)Al 2 -Br 8 3.09 0.55 0.037 71. LP ( 3)Cl 3 / 93. RY*( 2)Al 2 2.10 0.77 0.037 71. LP ( 3)Cl 3 / 96. RY*( 5)Al 2 1.13 0.78 0.027 71. LP ( 3)Cl 3 /173. BD*( 1)Al 2 -Br 8 14.36 0.27 0.056 72. LP ( 1)Cl 4 / 83. RY*( 1)Al 1 0.51 1.35 0.023 72. LP ( 1)Cl 4 / 85. RY*( 3)Al 1 2.07 1.04 0.042 72. LP ( 1)Cl 4 / 86. RY*( 4)Al 1 1.33 1.11 0.034 72. LP ( 1)Cl 4 /166. BD*( 1)Al 1 -Cl 5 8.78 1.09 0.089 72. LP ( 1)Cl 4 /167. BD*( 1)Al 1 -Cl 6 1.38 1.09 0.035 73. LP ( 2)Cl 4 / 83. RY*( 1)Al 1 2.27 0.80 0.038 73. LP ( 2)Cl 4 /166. BD*( 1)Al 1 -Cl 5 0.68 0.54 0.017 73. LP ( 2)Cl 4 /167. BD*( 1)Al 1 -Cl 6 2.69 0.54 0.035 73. LP ( 2)Cl 4 /169. BD*( 2)Al 1 -Br 7 3.09 0.55 0.037 74. LP ( 3)Cl 4 / 84. RY*( 2)Al 1 2.10 0.77 0.037 74. LP ( 3)Cl 4 / 87. RY*( 5)Al 1 1.13 0.78 0.027 74. LP ( 3)Cl 4 /168. BD*( 1)Al 1 -Br 7 14.36 0.27 0.056 75. LP ( 1)Cl 5 / 83. RY*( 1)Al 1 0.66 1.24 0.025 75. LP ( 1)Cl 5 / 85. RY*( 3)Al 1 0.56 0.93 0.020 75. LP ( 1)Cl 5 / 94. RY*( 3)Al 2 1.06 0.93 0.028 75. LP ( 1)Cl 5 /165. BD*( 1)Al 1 -Cl 4 3.95 1.03 0.058 75. LP ( 1)Cl 5 /169. BD*( 2)Al 1 -Br 7 1.04 0.99 0.029 75. LP ( 1)Cl 5 /170. BD*( 1)Al 2 -Cl 3 1.19 1.03 0.032 75. LP ( 1)Cl 5 /174. BD*( 2)Al 2 -Br 8 3.96 0.99 0.057 76. LP ( 2)Cl 5 / 87. RY*( 5)Al 1 0.77 0.83 0.023 76. LP ( 2)Cl 5 / 93. RY*( 2)Al 2 0.87 0.83 0.024 76. LP ( 2)Cl 5 /168. BD*( 1)Al 1 -Br 7 5.87 0.32 0.039 76. LP ( 2)Cl 5 /173. BD*( 1)Al 2 -Br 8 5.17 0.32 0.037 77. LP ( 1)Cl 6 / 85. RY*( 3)Al 1 1.06 0.93 0.028 77. LP ( 1)Cl 6 / 92. RY*( 1)Al 2 0.66 1.24 0.025 77. LP ( 1)Cl 6 / 94. RY*( 3)Al 2 0.56 0.93 0.020 77. LP ( 1)Cl 6 /165. BD*( 1)Al 1 -Cl 4 1.19 1.03 0.032 77. LP ( 1)Cl 6 /169. BD*( 2)Al 1 -Br 7 3.96 0.99 0.057 77. LP ( 1)Cl 6 /170. BD*( 1)Al 2 -Cl 3 3.95 1.03 0.058 77. LP ( 1)Cl 6 /174. BD*( 2)Al 2 -Br 8 1.04 0.99 0.029 78. LP ( 2)Cl 6 / 84. RY*( 2)Al 1 0.87 0.83 0.024 78. LP ( 2)Cl 6 / 96. RY*( 5)Al 2 0.77 0.83 0.023 78. LP ( 2)Cl 6 /168. BD*( 1)Al 1 -Br 7 5.17 0.32 0.037 78. LP ( 2)Cl 6 /173. BD*( 1)Al 2 -Br 8 5.87 0.32 0.039 79. LP ( 1)Br 7 / 85. RY*( 3)Al 1 4.28 1.13 0.062 79. LP ( 1)Br 7 / 86. RY*( 4)Al 1 1.05 1.19 0.032 79. LP ( 1)Br 7 /166. BD*( 1)Al 1 -Cl 5 1.39 1.18 0.037 79. LP ( 1)Br 7 /167. BD*( 1)Al 1 -Cl 6 10.99 1.17 0.104 80. LP ( 2)Br 7 / 83. RY*( 1)Al 1 2.13 0.78 0.037 80. LP ( 2)Br 7 /165. BD*( 1)Al 1 -Cl 4 3.23 0.57 0.039 80. LP ( 2)Br 7 /166. BD*( 1)Al 1 -Cl 5 3.01 0.52 0.036 80. LP ( 2)Br 7 /167. BD*( 1)Al 1 -Cl 6 0.60 0.52 0.016 81. LP ( 1)Br 8 / 94. RY*( 3)Al 2 4.28 1.13 0.062 81. LP ( 1)Br 8 / 95. RY*( 4)Al 2 1.05 1.19 0.032 81. LP ( 1)Br 8 /171. BD*( 1)Al 2 -Cl 5 10.99 1.17 0.104 81. LP ( 1)Br 8 /172. BD*( 1)Al 2 -Cl 6 1.39 1.18 0.037 82. LP ( 2)Br 8 / 92. RY*( 1)Al 2 2.13 0.78 0.037 82. LP ( 2)Br 8 /170. BD*( 1)Al 2 -Cl 3 3.23 0.57 0.039 82. LP ( 2)Br 8 /171. BD*( 1)Al 2 -Cl 5 0.60 0.52 0.016 82. LP ( 2)Br 8 /172. BD*( 1)Al 2 -Cl 6 3.01 0.52 0.036 166. BD*( 1)Al 1 -Cl 5 /116. RY*( 6)Cl 4 1.07 0.67 0.102 166. BD*( 1)Al 1 -Cl 5 /122. RY*( 2)Cl 5 1.02 0.41 0.077 166. BD*( 1)Al 1 -Cl 5 /124. RY*( 4)Cl 5 1.10 0.79 0.112 166. BD*( 1)Al 1 -Cl 5 /141. RY*( 1)Br 7 0.83 1.99 0.154 166. BD*( 1)Al 1 -Cl 5 /142. RY*( 2)Br 7 1.19 0.46 0.089 166. BD*( 1)Al 1 -Cl 5 /143. RY*( 3)Br 7 1.02 1.32 0.139 166. BD*( 1)Al 1 -Cl 5 /149. RY*( 9)Br 7 0.82 12.43 0.383 166. BD*( 1)Al 1 -Cl 5 /151. RY*( 11)Br 7 0.72 45.54 0.689 166. BD*( 1)Al 1 -Cl 5 /165. BD*( 1)Al 1 -Cl 4 22.44 0.05 0.100 166. BD*( 1)Al 1 -Cl 5 /169. BD*( 2)Al 1 -Br 7 264.91 0.02 0.193 167. BD*( 1)Al 1 -Cl 6 /116. RY*( 6)Cl 4 0.78 0.67 0.090 167. BD*( 1)Al 1 -Cl 6 /134. RY*( 4)Cl 6 1.17 0.79 0.120 167. BD*( 1)Al 1 -Cl 6 /141. RY*( 1)Br 7 1.05 1.99 0.180 167. BD*( 1)Al 1 -Cl 6 /142. RY*( 2)Br 7 0.65 0.46 0.068 167. BD*( 1)Al 1 -Cl 6 /143. RY*( 3)Br 7 0.86 1.32 0.133 167. BD*( 1)Al 1 -Cl 6 /144. RY*( 4)Br 7 0.51 2.63 0.145 167. BD*( 1)Al 1 -Cl 6 /149. RY*( 9)Br 7 0.78 12.44 0.388 167. BD*( 1)Al 1 -Cl 6 /151. RY*( 11)Br 7 0.64 45.54 0.675 167. BD*( 1)Al 1 -Cl 6 /165. BD*( 1)Al 1 -Cl 4 81.55 0.05 0.197 167. BD*( 1)Al 1 -Cl 6 /169. BD*( 2)Al 1 -Br 7 52.25 0.02 0.090 167. BD*( 1)Al 1 -Cl 6 /174. BD*( 2)Al 2 -Br 8 0.57 0.02 0.009 168. BD*( 1)Al 1 -Br 7 / 84. RY*( 2)Al 1 1.95 0.51 0.101 171. BD*( 1)Al 2 -Cl 5 /106. RY*( 6)Cl 3 0.78 0.67 0.090 171. BD*( 1)Al 2 -Cl 5 /124. RY*( 4)Cl 5 1.17 0.79 0.120 171. BD*( 1)Al 2 -Cl 5 /153. RY*( 1)Br 8 1.05 1.99 0.180 171. BD*( 1)Al 2 -Cl 5 /154. RY*( 2)Br 8 0.65 0.46 0.068 171. BD*( 1)Al 2 -Cl 5 /155. RY*( 3)Br 8 0.86 1.32 0.133 171. BD*( 1)Al 2 -Cl 5 /156. RY*( 4)Br 8 0.51 2.63 0.145 171. BD*( 1)Al 2 -Cl 5 /161. RY*( 9)Br 8 0.78 12.44 0.388 171. BD*( 1)Al 2 -Cl 5 /163. RY*( 11)Br 8 0.64 45.54 0.675 171. BD*( 1)Al 2 -Cl 5 /169. BD*( 2)Al 1 -Br 7 0.57 0.02 0.009 171. BD*( 1)Al 2 -Cl 5 /170. BD*( 1)Al 2 -Cl 3 81.55 0.05 0.197 171. BD*( 1)Al 2 -Cl 5 /174. BD*( 2)Al 2 -Br 8 52.25 0.02 0.090 172. BD*( 1)Al 2 -Cl 6 /106. RY*( 6)Cl 3 1.07 0.67 0.102 172. BD*( 1)Al 2 -Cl 6 /132. RY*( 2)Cl 6 1.02 0.41 0.077 172. BD*( 1)Al 2 -Cl 6 /134. RY*( 4)Cl 6 1.10 0.79 0.112 172. BD*( 1)Al 2 -Cl 6 /153. RY*( 1)Br 8 0.83 1.99 0.154 172. BD*( 1)Al 2 -Cl 6 /154. RY*( 2)Br 8 1.19 0.46 0.089 172. BD*( 1)Al 2 -Cl 6 /155. RY*( 3)Br 8 1.02 1.32 0.139 172. BD*( 1)Al 2 -Cl 6 /161. RY*( 9)Br 8 0.82 12.43 0.383 172. BD*( 1)Al 2 -Cl 6 /163. RY*( 11)Br 8 0.72 45.54 0.689 172. BD*( 1)Al 2 -Cl 6 /170. BD*( 1)Al 2 -Cl 3 22.44 0.05 0.100 172. BD*( 1)Al 2 -Cl 6 /174. BD*( 2)Al 2 -Br 8 264.91 0.02 0.193 173. BD*( 1)Al 2 -Br 8 / 93. RY*( 2)Al 2 1.95 0.51 0.101 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 4 1.94167 -0.65237 167(g),169(g),166(g),165(g) 143(v),151(v),141(v),149(v) 144(v),150(v),134(v) 2. BD ( 1)Al 1 -Cl 5 1.94102 -0.62451 167(g),169(g),165(g),166(g) 174(v),172(v),141(v),143(v) 151(v),149(v),94(v),116(v) 150(v),95(v) 3. BD ( 1)Al 1 -Cl 6 1.94230 -0.62771 166(g),165(g),169(g),167(g) 170(v),141(v),171(v),149(v) 151(v),143(v),144(v),116(v) 95(v),150(v),142(v),94(v) 4. BD ( 1)Al 1 -Br 7 1.99931 -0.32774 5. BD ( 2)Al 1 -Br 7 1.92807 -0.60956 166(g),165(g),167(g),169(g) 116(v),149(g),151(g),85(g) 141(g),143(g),144(g),150(g) 6. BD ( 1)Al 2 -Cl 3 1.94167 -0.65237 171(g),174(g),172(g),170(g) 155(v),163(v),153(v),161(v) 156(v),162(v),124(v) 7. BD ( 1)Al 2 -Cl 5 1.94230 -0.62771 172(g),170(g),174(g),171(g) 165(v),153(v),167(v),161(v) 163(v),155(v),156(v),106(v) 86(v),162(v),154(v),85(v) 8. BD ( 1)Al 2 -Cl 6 1.94102 -0.62451 171(g),174(g),170(g),172(g) 169(v),166(v),153(v),155(v) 163(v),161(v),85(v),106(v) 162(v),86(v) 9. BD ( 1)Al 2 -Br 8 1.99931 -0.32774 10. BD ( 2)Al 2 -Br 8 1.92807 -0.60956 172(g),170(g),171(g),174(g) 106(v),161(g),163(g),94(g) 153(g),155(g),156(g),162(g) 11. CR ( 1)Al 1 2.00000 -55.53944 12. CR ( 2)Al 1 1.99966 -4.87899 167(g),166(g) 13. CR ( 3)Al 1 1.99993 -2.80854 14. CR ( 4)Al 1 1.99985 -2.80998 15. CR ( 5)Al 1 1.99987 -2.81682 16. CR ( 1)Al 2 2.00000 -55.53944 17. CR ( 2)Al 2 1.99966 -4.87899 171(g),172(g) 18. CR ( 3)Al 2 1.99993 -2.80854 19. CR ( 4)Al 2 1.99985 -2.80998 20. CR ( 5)Al 2 1.99987 -2.81682 21. CR ( 1)Cl 3 2.00000 -100.47280 172(v) 22. CR ( 2)Cl 3 1.99981 -10.17980 172(v),94(v),171(v),95(v) 92(v) 23. CR ( 3)Cl 3 1.99996 -7.21602 24. CR ( 4)Cl 3 1.99997 -7.21417 25. CR ( 5)Cl 3 1.99999 -7.21400 26. CR ( 1)Cl 4 2.00000 -100.47280 166(v) 27. CR ( 2)Cl 4 1.99981 -10.17980 166(v),85(v),167(v),86(v) 83(v) 28. CR ( 3)Cl 4 1.99996 -7.21602 29. CR ( 4)Cl 4 1.99997 -7.21417 30. CR ( 5)Cl 4 1.99999 -7.21400 31. CR ( 1)Cl 5 2.00000 -100.50841 32. CR ( 2)Cl 5 1.99983 -10.24702 165(v),174(v),167(v),172(v) 94(v) 33. CR ( 3)Cl 5 1.99998 -7.26341 34. CR ( 4)Cl 5 1.99994 -7.26531 35. CR ( 5)Cl 5 1.99999 -7.26213 36. CR ( 1)Cl 6 2.00000 -100.50841 37. CR ( 2)Cl 6 1.99983 -10.24702 170(v),169(v),171(v),166(v) 85(v) 38. CR ( 3)Cl 6 1.99998 -7.26341 39. CR ( 4)Cl 6 1.99994 -7.26531 40. CR ( 5)Cl 6 1.99999 -7.26213 41. CR ( 1)Br 7 2.00000 -476.57702 42. CR ( 2)Br 7 1.99992 -68.04490 167(v),85(v),86(v),166(v) 43. CR ( 3)Br 7 1.99981 -8.31001 167(v),85(v) 44. CR ( 4)Br 7 1.99999 -55.84218 45. CR ( 5)Br 7 1.99993 -7.08943 46. CR ( 6)Br 7 1.99999 -55.84222 47. CR ( 7)Br 7 1.99994 -7.08955 48. CR ( 8)Br 7 2.00000 -55.84169 49. CR ( 9)Br 7 1.99999 -7.08800 50. CR ( 10)Br 7 1.99997 -2.65541 51. CR ( 11)Br 7 1.99999 -2.65371 52. CR ( 12)Br 7 1.99999 -2.65378 53. CR ( 13)Br 7 1.99999 -2.65530 54. CR ( 14)Br 7 1.99999 -2.65327 55. CR ( 1)Br 8 2.00000 -476.57702 56. CR ( 2)Br 8 1.99992 -68.04490 171(v),94(v),95(v),172(v) 57. CR ( 3)Br 8 1.99981 -8.31001 171(v),94(v) 58. CR ( 4)Br 8 1.99999 -55.84218 59. CR ( 5)Br 8 1.99993 -7.08943 60. CR ( 6)Br 8 1.99999 -55.84222 61. CR ( 7)Br 8 1.99994 -7.08955 62. CR ( 8)Br 8 2.00000 -55.84169 63. CR ( 9)Br 8 1.99999 -7.08800 64. CR ( 10)Br 8 1.99997 -2.65541 65. CR ( 11)Br 8 1.99999 -2.65371 66. CR ( 12)Br 8 1.99999 -2.65378 67. CR ( 13)Br 8 1.99999 -2.65530 68. CR ( 14)Br 8 1.99999 -2.65327 69. LP ( 1)Cl 3 1.98033 -0.89189 172(v),94(v),171(v),95(v) 92(v) 70. LP ( 2)Cl 3 1.95929 -0.33821 174(v),171(v),92(v),172(v) 71. LP ( 3)Cl 3 1.90179 -0.33148 173(v),93(v),96(v) 72. LP ( 1)Cl 4 1.98033 -0.89189 166(v),85(v),167(v),86(v) 83(v) 73. LP ( 2)Cl 4 1.95929 -0.33821 169(v),167(v),83(v),166(v) 74. LP ( 3)Cl 4 1.90179 -0.33148 168(v),84(v),87(v) 75. LP ( 1)Cl 5 1.98395 -0.77823 165(v),174(v),170(v),169(v) 94(v),83(v),85(v) 76. LP ( 2)Cl 5 1.93858 -0.38346 168(v),173(v),93(v),87(v) 77. LP ( 1)Cl 6 1.98395 -0.77823 170(v),169(v),165(v),174(v) 85(v),92(v),94(v) 78. LP ( 2)Cl 6 1.93858 -0.38346 173(v),168(v),84(v),96(v) 79. LP ( 1)Br 7 1.97773 -0.97501 167(v),85(v),166(v),86(v) 80. LP ( 2)Br 7 1.95414 -0.31587 165(v),166(v),83(v),167(v) 81. LP ( 1)Br 8 1.97773 -0.97501 171(v),94(v),172(v),95(v) 82. LP ( 2)Br 8 1.95414 -0.31587 170(v),172(v),92(v),171(v) 83. RY*( 1)Al 1 0.01449 0.45923 84. RY*( 2)Al 1 0.01399 0.44238 85. RY*( 3)Al 1 0.01062 0.15235 86. RY*( 4)Al 1 0.00556 0.21555 87. RY*( 5)Al 1 0.00464 0.44525 88. RY*( 6)Al 1 0.00048 0.13726 89. RY*( 7)Al 1 0.00014 0.14872 90. RY*( 8)Al 1 0.00006 0.66420 91. RY*( 9)Al 1 0.00001 1.88930 92. RY*( 1)Al 2 0.01449 0.45923 93. RY*( 2)Al 2 0.01399 0.44238 94. RY*( 3)Al 2 0.01062 0.15235 95. RY*( 4)Al 2 0.00556 0.21555 96. RY*( 5)Al 2 0.00464 0.44525 97. RY*( 6)Al 2 0.00048 0.13726 98. RY*( 7)Al 2 0.00014 0.14872 99. RY*( 8)Al 2 0.00006 0.66420 100. RY*( 9)Al 2 0.00001 1.88930 101. RY*( 1)Cl 3 0.00049 0.69699 102. RY*( 2)Cl 3 0.00033 0.77858 103. RY*( 3)Cl 3 0.00017 0.53655 104. RY*( 4)Cl 3 0.00012 0.80650 105. RY*( 5)Cl 3 0.00013 0.53103 106. RY*( 6)Cl 3 0.00005 0.87048 107. RY*( 7)Cl 3 0.00002 0.86470 108. RY*( 8)Cl 3 0.00002 0.82244 109. RY*( 9)Cl 3 0.00000 4.19229 110. RY*( 10)Cl 3 0.00000 0.88120 111. RY*( 1)Cl 4 0.00049 0.69699 112. RY*( 2)Cl 4 0.00033 0.77858 113. RY*( 3)Cl 4 0.00017 0.53655 114. RY*( 4)Cl 4 0.00012 0.80650 115. RY*( 5)Cl 4 0.00013 0.53103 116. RY*( 6)Cl 4 0.00005 0.87048 117. RY*( 7)Cl 4 0.00002 0.86470 118. RY*( 8)Cl 4 0.00002 0.82244 119. RY*( 9)Cl 4 0.00000 4.19229 120. RY*( 10)Cl 4 0.00000 0.88120 121. RY*( 1)Cl 5 0.00142 0.73598 122. RY*( 2)Cl 5 0.00078 0.61269 123. RY*( 3)Cl 5 0.00046 0.71481 124. RY*( 4)Cl 5 0.00025 0.99136 125. RY*( 5)Cl 5 0.00025 0.50556 126. RY*( 6)Cl 5 0.00017 0.80991 127. RY*( 7)Cl 5 0.00011 0.63683 128. RY*( 8)Cl 5 0.00009 0.94566 129. RY*( 9)Cl 5 0.00007 0.77151 130. RY*( 10)Cl 5 0.00000 4.13894 131. RY*( 1)Cl 6 0.00142 0.73598 132. RY*( 2)Cl 6 0.00078 0.61269 133. RY*( 3)Cl 6 0.00046 0.71481 134. RY*( 4)Cl 6 0.00025 0.99136 135. RY*( 5)Cl 6 0.00025 0.50556 136. RY*( 6)Cl 6 0.00017 0.80991 137. RY*( 7)Cl 6 0.00011 0.63683 138. RY*( 8)Cl 6 0.00009 0.94566 139. RY*( 9)Cl 6 0.00007 0.77151 140. RY*( 10)Cl 6 0.00000 4.13894 141. RY*( 1)Br 7 0.00051 2.18969 142. RY*( 2)Br 7 0.00031 0.66441 143. RY*( 3)Br 7 0.00018 1.52175 144. RY*( 4)Br 7 0.00010 2.83250 145. RY*( 5)Br 7 0.00009 0.47967 146. RY*( 6)Br 7 0.00007 0.60716 147. RY*( 7)Br 7 0.00005 0.46460 148. RY*( 8)Br 7 0.00003 0.53628 149. RY*( 9)Br 7 0.00001 12.63486 150. RY*( 10)Br 7 0.00000 22.90373 151. RY*( 11)Br 7 0.00000 45.73934 152. RY*( 12)Br 7 0.00001 0.50517 153. RY*( 1)Br 8 0.00051 2.18969 154. RY*( 2)Br 8 0.00031 0.66441 155. RY*( 3)Br 8 0.00018 1.52175 156. RY*( 4)Br 8 0.00010 2.83250 157. RY*( 5)Br 8 0.00009 0.47967 158. RY*( 6)Br 8 0.00007 0.60716 159. RY*( 7)Br 8 0.00005 0.46460 160. RY*( 8)Br 8 0.00003 0.53628 161. RY*( 9)Br 8 0.00001 12.63486 162. RY*( 10)Br 8 0.00000 22.90373 163. RY*( 11)Br 8 0.00000 45.73934 164. RY*( 12)Br 8 0.00001 0.50517 165. BD*( 1)Al 1 -Cl 4 0.07524 0.25263 166. BD*( 1)Al 1 -Cl 5 0.11073 0.20051 172(v),167(g),169(g),171(g) 165(g),142(v),124(g),116(v) 143(v),122(g),141(v),149(v) 151(v),85(g) 167. BD*( 1)Al 1 -Cl 6 0.10240 0.19982 171(v),166(g),165(g),172(g) 169(g),134(g),85(g),141(v) 143(v),116(v),149(v),142(v) 151(v),144(v),88(g) 168. BD*( 1)Al 1 -Br 7 0.14084 -0.06628 173(r),84(g) 169. BD*( 2)Al 1 -Br 7 0.06802 0.21624 170. BD*( 1)Al 2 -Cl 3 0.07524 0.25263 171. BD*( 1)Al 2 -Cl 5 0.10240 0.19982 167(v),172(g),170(g),166(g) 174(g),124(g),94(g),153(v) 155(v),106(v),161(v),154(v) 163(v),156(v),97(g) 172. BD*( 1)Al 2 -Cl 6 0.11073 0.20051 166(v),171(g),174(g),167(g) 170(g),154(v),134(g),106(v) 155(v),132(g),153(v),161(v) 163(v),94(g) 173. BD*( 1)Al 2 -Br 8 0.14084 -0.06628 168(r),93(g) 174. BD*( 2)Al 2 -Br 8 0.06802 0.21624 ------------------------------- Total Lewis 162.89293 ( 99.3250%) Valence non-Lewis 0.99445 ( 0.6064%) Rydberg non-Lewis 0.11262 ( 0.0687%) ------------------------------- 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 --- -98.4446 -42.9135 -30.3868 -5.4378 -5.1683 -1.2984 Low frequencies --- -0.0064 0.0046 0.0066 ****** 3 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.5128796 125.8456485 58.8865791 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 BG AU AG Frequencies -- -98.4446 -42.9135 -30.3796 Red. masses -- 36.2191 42.7902 43.4237 Frc consts -- 0.2068 0.0464 0.0236 IR Inten -- 0.0000 0.4005 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 0.00 0.00 0.07 0.41 0.02 0.00 2 13 0.00 0.00 0.00 0.00 0.00 0.07 -0.41 -0.02 0.00 3 17 0.00 0.00 -0.28 0.00 0.00 0.64 -0.20 0.31 0.00 4 17 0.00 0.00 0.28 0.00 0.00 0.64 0.20 -0.31 0.00 5 17 0.00 0.00 0.64 0.00 0.00 -0.01 -0.02 0.25 0.00 6 17 0.00 0.00 -0.64 0.00 0.00 -0.01 0.02 -0.25 0.00 7 35 0.00 0.00 -0.12 0.00 0.00 -0.30 0.12 0.34 0.00 8 35 0.00 0.00 0.12 0.00 0.00 -0.30 -0.12 -0.34 0.00 4 5 6 AU BU AG Frequencies -- 35.4961 82.3078 126.3786 Red. masses -- 38.8147 44.5761 43.1512 Frc consts -- 0.0288 0.1779 0.4061 IR Inten -- 1.5414 1.0121 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.16 0.18 -0.11 0.00 0.03 -0.15 0.00 2 13 0.00 0.00 0.16 0.18 -0.11 0.00 -0.03 0.15 0.00 3 17 0.00 0.00 -0.24 -0.04 -0.42 0.00 0.21 0.55 0.00 4 17 0.00 0.00 -0.24 -0.04 -0.42 0.00 -0.21 -0.55 0.00 5 17 0.00 0.00 0.61 0.39 -0.09 0.00 -0.02 0.18 0.00 6 17 0.00 0.00 0.61 0.39 -0.09 0.00 0.02 -0.18 0.00 7 35 0.00 0.00 -0.22 -0.22 0.27 0.00 0.13 -0.28 0.00 8 35 0.00 0.00 -0.22 -0.22 0.27 0.00 -0.13 0.28 0.00 7 8 9 BU AG BU Frequencies -- 166.1201 189.1157 221.8578 Red. masses -- 38.6931 39.1665 41.0573 Frc consts -- 0.6291 0.8253 1.1907 IR Inten -- 34.1127 0.0000 4.5354 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 -0.27 0.00 -0.19 0.38 0.00 -0.10 0.09 0.00 2 13 0.08 -0.27 0.00 0.19 -0.38 0.00 -0.10 0.09 0.00 3 17 0.49 0.33 0.00 0.47 -0.07 0.00 -0.15 0.21 0.00 4 17 0.49 0.33 0.00 -0.47 0.07 0.00 -0.15 0.21 0.00 5 17 -0.01 -0.13 0.00 -0.11 0.00 0.00 0.53 0.25 0.00 6 17 -0.01 -0.13 0.00 0.11 0.00 0.00 0.53 0.25 0.00 7 35 -0.24 0.00 0.00 0.25 0.13 0.00 -0.13 -0.24 0.00 8 35 -0.24 0.00 0.00 -0.25 -0.13 0.00 -0.13 -0.24 0.00 10 11 12 BG AG AU Frequencies -- 222.0244 237.3721 240.3784 Red. masses -- 27.8658 35.1873 28.5340 Frc consts -- 0.8093 1.1681 0.9714 IR Inten -- 0.0000 0.0000 43.1835 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.69 -0.13 0.03 0.00 0.00 0.00 0.65 2 13 0.00 0.00 -0.69 0.13 -0.03 0.00 0.00 0.00 0.65 3 17 0.00 0.00 0.14 -0.08 -0.26 0.00 0.00 0.00 -0.12 4 17 0.00 0.00 -0.14 0.08 0.26 0.00 0.00 0.00 -0.12 5 17 0.00 0.00 0.03 -0.05 0.63 0.00 0.00 0.00 -0.24 6 17 0.00 0.00 -0.03 0.05 -0.63 0.00 0.00 0.00 -0.24 7 35 0.00 0.00 -0.07 0.01 -0.07 0.00 0.00 0.00 -0.06 8 35 0.00 0.00 0.07 -0.01 0.07 0.00 0.00 0.00 -0.06 13 14 15 BU AG BU Frequencies -- 293.0004 331.0547 434.8845 Red. masses -- 35.2300 35.2805 30.3550 Frc consts -- 1.7820 2.2782 3.3824 IR Inten -- 57.2004 0.0000 533.9332 Atom AN X Y Z X Y Z X Y Z 1 13 0.13 -0.14 0.00 -0.06 -0.10 0.00 0.16 0.62 0.00 2 13 0.13 -0.14 0.00 0.06 0.10 0.00 0.16 0.62 0.00 3 17 0.20 -0.28 0.00 0.09 -0.03 0.00 0.18 -0.14 0.00 4 17 0.20 -0.28 0.00 -0.09 0.03 0.00 0.18 -0.14 0.00 5 17 -0.17 0.56 0.00 0.68 0.06 0.00 -0.06 -0.12 0.00 6 17 -0.17 0.56 0.00 -0.68 -0.06 0.00 -0.06 -0.12 0.00 7 35 -0.06 -0.08 0.00 0.06 0.05 0.00 -0.11 -0.10 0.00 8 35 -0.06 -0.08 0.00 -0.06 -0.05 0.00 -0.11 -0.10 0.00 16 17 18 AG AG BU Frequencies -- 450.9970 511.7694 541.4646 Red. masses -- 30.5319 29.6597 29.0732 Frc consts -- 3.6589 4.5768 5.0221 IR Inten -- 0.0000 0.0000 377.8871 Atom AN X Y Z X Y Z X Y Z 1 13 0.38 0.55 0.00 0.47 -0.34 0.00 0.62 -0.07 0.00 2 13 -0.38 -0.55 0.00 -0.47 0.34 0.00 0.62 -0.07 0.00 3 17 0.03 0.00 0.00 0.33 -0.23 0.00 -0.27 0.15 0.00 4 17 -0.03 0.00 0.00 -0.33 0.23 0.00 -0.27 0.15 0.00 5 17 0.13 0.03 0.00 -0.06 0.02 0.00 -0.10 -0.01 0.00 6 17 -0.13 -0.03 0.00 0.06 -0.02 0.00 -0.10 -0.01 0.00 7 35 -0.12 -0.13 0.00 -0.01 -0.01 0.00 -0.05 -0.04 0.00 8 35 0.12 0.13 0.00 0.01 0.01 0.00 -0.05 -0.04 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 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 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 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2467.775239739.13360********** X 0.19124 0.98154 0.00000 Y 0.98154 -0.19124 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03510 0.00889 0.00710 Rotational constants (GHZ): 0.73132 0.18531 0.14785 3 imaginary frequencies ignored. Zero-point vibrational energy 24429.1 (Joules/Mol) 5.83869 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 51.07 118.42 181.83 239.01 272.09 (Kelvin) 319.20 319.44 341.53 345.85 421.56 476.31 625.70 648.88 736.32 779.05 Zero-point correction= 0.009305 (Hartree/Particle) Thermal correction to Energy= 0.019472 Thermal correction to Enthalpy= 0.020416 Thermal correction to Gibbs Free Energy= -0.030053 Sum of electronic and zero-point Energies= -7469.431580 Sum of electronic and thermal Energies= -7469.421412 Sum of electronic and thermal Enthalpies= -7469.420468 Sum of electronic and thermal Free Energies= -7469.470938 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 12.219 31.184 106.222 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.661 Vibrational 10.442 25.222 30.094 Vibration 1 0.594 1.982 5.496 Vibration 2 0.600 1.961 3.835 Vibration 3 0.611 1.927 3.000 Vibration 4 0.624 1.884 2.479 Vibration 5 0.633 1.855 2.236 Vibration 6 0.648 1.808 1.944 Vibration 7 0.648 1.808 1.943 Vibration 8 0.656 1.783 1.822 Vibration 9 0.657 1.779 1.800 Vibration 10 0.688 1.687 1.457 Vibration 11 0.713 1.613 1.255 Vibration 12 0.795 1.394 0.843 Vibration 13 0.810 1.359 0.793 Vibration 14 0.867 1.224 0.629 Vibration 15 0.897 1.158 0.562 Q Log10(Q) Ln(Q) Total Bot 0.666055D+14 13.823510 31.829809 Total V=0 0.126851D+19 18.103293 41.684372 Vib (Bot) 0.838128D-01 -1.076690 -2.479170 Vib (Bot) 1 0.583083D+01 0.765731 1.763160 Vib (Bot) 2 0.250121D+01 0.398150 0.916774 Vib (Bot) 3 0.161458D+01 0.208059 0.479073 Vib (Bot) 4 0.121465D+01 0.084453 0.194459 Vib (Bot) 5 0.105864D+01 0.024747 0.056981 Vib (Bot) 6 0.890882D+00 -0.050180 -0.115543 Vib (Bot) 7 0.890151D+00 -0.050536 -0.116364 Vib (Bot) 8 0.827033D+00 -0.082477 -0.189911 Vib (Bot) 9 0.815577D+00 -0.088535 -0.203860 Vib (Bot) 10 0.651601D+00 -0.186019 -0.428324 Vib (Bot) 11 0.564031D+00 -0.248697 -0.572647 Vib (Bot) 12 0.399124D+00 -0.398892 -0.918483 Vib (Bot) 13 0.379933D+00 -0.420293 -0.967761 Vib (Bot) 14 0.317777D+00 -0.497877 -1.146405 Vib (Bot) 15 0.292199D+00 -0.534321 -1.230320 Vib (V=0) 0.159622D+04 3.203093 7.375394 Vib (V=0) 1 0.635223D+01 0.802926 1.848806 Vib (V=0) 2 0.305069D+01 0.484399 1.115369 Vib (V=0) 3 0.219022D+01 0.340489 0.784004 Vib (V=0) 4 0.181354D+01 0.258527 0.595280 Vib (V=0) 5 0.167077D+01 0.222917 0.513286 Vib (V=0) 6 0.152160D+01 0.182301 0.419764 Vib (V=0) 7 0.152096D+01 0.182119 0.419345 Vib (V=0) 8 0.146643D+01 0.166261 0.382830 Vib (V=0) 9 0.145664D+01 0.163353 0.376134 Vib (V=0) 10 0.132133D+01 0.121011 0.278639 Vib (V=0) 11 0.125374D+01 0.098209 0.226135 Vib (V=0) 12 0.113977D+01 0.056816 0.130823 Vib (V=0) 13 0.112797D+01 0.052298 0.120421 Vib (V=0) 14 0.109244D+01 0.038397 0.088412 Vib (V=0) 15 0.107912D+01 0.033070 0.076146 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.306572D+07 6.486532 14.935792 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000326888 0.000117703 0.000000000 2 13 -0.000326888 -0.000117703 0.000000000 3 17 0.000142211 -0.000059574 0.000000000 4 17 -0.000142211 0.000059574 0.000000000 5 17 0.000035162 0.000115103 0.000000000 6 17 -0.000035162 -0.000115103 0.000000000 7 35 -0.000109162 -0.000023185 0.000000000 8 35 0.000109162 0.000023185 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326888 RMS 0.000119520 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 --- -0.01365 -0.00329 -0.00153 0.00197 0.01244 Eigenvalues --- 0.02891 0.04348 0.05333 0.05619 0.06395 Eigenvalues --- 0.07624 0.08007 0.11740 0.14901 0.24576 Eigenvalues --- 0.27987 0.30089 0.33468 Eigenvalue 1 is -1.37D-02 should be greater than 0.000000 Eigenvector: Z5 Z6 Z4 Z3 Z7 1 0.62519 -0.62519 0.27584 -0.27584 -0.18157 Z8 Z2 Z1 X7 X8 1 0.18157 0.00913 -0.00913 0.00000 0.00000 Eigenvalue 2 is -3.29D-03 should be greater than 0.000000 Eigenvector: Z3 Z4 Z8 Z7 Z1 1 0.56922 0.56922 -0.41856 -0.41856 0.02720 Z2 Z6 Z5 X1 X2 1 0.02720 0.00758 0.00758 0.00000 0.00000 Eigenvalue 3 is -1.53D-03 should be greater than 0.000000 Eigenvector: X1 X2 Y7 Y8 Y4 1 0.39548 -0.39548 0.36263 -0.36263 -0.27941 Y3 Y6 Y5 X4 X3 1 0.27941 -0.24470 0.24470 0.24215 -0.24215 Angle between quadratic step and forces= 68.56 degrees. ClnCor: largest displacement from symmetrization is 2.44D-09 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.16D-16 for atom 7. TrRot= 0.000000 0.000000 0.000000 0.000196 0.000000 0.000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.89487 0.00033 0.00000 0.05370 0.05236 -0.84251 Y1 3.39472 0.00012 0.00000 0.01387 0.01354 3.40826 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.89487 -0.00033 0.00000 -0.05370 -0.05236 0.84251 Y2 -3.39472 -0.00012 0.00000 -0.01387 -0.01354 -3.40826 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 4.60727 0.00014 0.00000 -0.03196 -0.03003 4.57724 Y3 -4.94964 -0.00006 0.00000 0.03559 0.03738 -4.91226 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -4.60727 -0.00014 0.00000 0.03196 0.03003 -4.57724 Y4 4.94964 0.00006 0.00000 -0.03559 -0.03738 4.91226 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 2.70914 0.00004 0.00000 -0.00878 -0.00908 2.70006 Y5 0.70636 0.00012 0.00000 0.03305 0.03411 0.74047 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -2.70914 -0.00004 0.00000 0.00878 0.00908 -2.70006 Y6 -0.70636 -0.00012 0.00000 -0.03305 -0.03411 -0.74047 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 1.65053 -0.00011 0.00000 0.00488 0.00218 1.65272 Y7 6.83128 -0.00002 0.00000 0.04925 0.04990 6.88118 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -1.65053 0.00011 0.00000 -0.00488 -0.00218 -1.65272 Y8 -6.83128 0.00002 0.00000 -0.04925 -0.04990 -6.88118 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.052361 0.001800 NO RMS Displacement 0.027332 0.001200 NO Predicted change in Energy=-4.188649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-009|Freq|RB3LYP|6-31G(d,p)|Al2Br2Cl4|MN 1315|18-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connec tivity||clbridging1||0,1|Al,-0.47354499,1.79640704,0.|Al,0.47354499,-1 .79640704,0.|Cl,2.4380624,-2.61923856,0.|Cl,-2.4380624,2.61923856,0.|C l,1.43361292,0.37379104,0.|Cl,-1.43361292,-0.37379104,0.|Br,0.87342452 ,3.61495807,0.|Br,-0.87342452,-3.61495807,0.||Version=EM64W-G09RevD.01 |State=1-AG|HF=-7469.4408845|RMSD=1.727e-009|RMSF=1.195e-004|ZeroPoint =0.0093045|Thermal=0.0194722|Dipole=0.,0.,0.|DipoleDeriv=2.0750394,-0. 0824275,0.,-0.0701882,2.614794,0.,0.,0.,0.7157517,2.0750394,-0.0824275 ,0.,-0.0701882,2.614794,0.,0.,0.,0.7157517,-0.9289756,0.2306814,0.,0.2 131756,-0.6345349,0.,0.,0.,-0.2923373,-0.9289756,0.2306814,0.,0.213175 6,-0.6345349,0.,0.,0.,-0.2923373,-0.655846,0.1110783,0.,0.0956877,-1.1 679226,0.,0.,0.,-0.188019,-0.655846,0.1110783,0.,0.0956877,-1.1679226, 0.,0.,0.,-0.188019,-0.4902178,-0.2593322,0.,-0.2386751,-0.8123365,0.,0 .,0.,-0.2353954,-0.4902178,-0.2593322,0.,-0.2386751,-0.8123364,0.,0.,0 .,-0.2353954|Polar=126.4418648,-1.632793,160.8883123,0.,0.,75.1102687| PG=C02H [SGH(Al2Br2Cl4)]|NImag=3||0.19347433,0.00719328,0.16063031,0., 0.,0.04679933,0.02867025,0.01236148,0.,0.19347432,0.01236148,-0.015594 63,0.,0.00719327,0.16063030,0.,0.,0.00066346,0.,0.,0.04679933,0.000283 94,-0.00199221,0.,-0.11459951,0.04047100,0.,0.13049566,-0.00598423,0.0 0103556,0.,0.04453225,-0.02682392,0.,-0.04657782,0.04675396,0.,0.,0.00 028263,0.,0.,-0.01217785,0.,0.,0.00140944,-0.11459951,0.04047100,0.,0. 00028394,-0.00199221,0.,-0.00032732,0.00065789,0.,0.13049566,0.0445322 5,-0.02682392,0.,-0.00598423,0.00103556,0.,0.00065789,0.00006288,0.,-0 .04657782,0.04675396,0.,0.,-0.01217785,0.,0.,0.00028263,0.,0.,0.000016 67,0.,0.,0.00140944,-0.03143477,0.01103825,0.,-0.02521970,-0.01612334, 0.,-0.00111529,0.01297162,0.,0.00042396,0.00095588,0.,0.09838941,-0.00 202931,-0.01756129,0.,-0.00235071,-0.02490567,0.,0.00798385,-0.0217774 8,0.,0.00177096,0.00206137,0.,0.00681504,0.07581417,0.,0.,-0.00973980, 0.,0.,-0.01225492,0.,0.,0.00508115,0.,0.,-0.00000953,0.,0.,0.00077996, -0.02521970,-0.01612334,0.,-0.03143477,0.01103825,0.,0.00042396,0.0009 5588,0.,-0.00111529,0.01297162,0.,-0.04526524,-0.01516240,0.,0.0983894 1,-0.00235071,-0.02490567,0.,-0.00202931,-0.01756129,0.,0.00177096,0.0 0206137,0.,0.00798385,-0.02177748,0.,-0.01516240,0.00867762,0.,0.00681 504,0.07581417,0.,0.,-0.01225492,0.,0.,-0.00973980,0.,0.,-0.00000953,0 .,0.,0.00508115,0.,0.,0.01074549,0.,0.,0.00077996,-0.04855675,-0.05294 321,0.,-0.00261779,-0.00000526,0.,-0.00003148,0.00028290,0.,-0.0151299 6,-0.00683850,0.,0.00263586,0.00464976,0.,0.00158576,-0.00167718,0.,0. 06187822,-0.05709619,-0.08083144,0.,0.00337343,0.00405108,0.,0.0010684 8,-0.00238811,0.,-0.00338215,0.00107575,0.,0.00051692,-0.02252234,0.,- 0.00101198,0.00021361,0.,0.05694807,0.10093979,0.,0.,-0.01389569,0.,0. ,0.00032283,0.,0.,-0.00014255,0.,0.,0.00554006,0.,0.,0.00443404,0.,0., 0.00096362,0.,0.,0.00268341,-0.00261779,-0.00000526,0.,-0.04855674,-0. 05294320,0.,-0.01512996,-0.00683850,0.,-0.00003148,0.00028290,0.,0.001 58576,-0.00167718,0.,0.00263586,0.00464976,0.,0.00023613,-0.00041658,0 .,0.06187821,0.00337343,0.00405108,0.,-0.05709618,-0.08083143,0.,-0.00 338215,0.00107575,0.,0.00106848,-0.00238811,0.,-0.00101198,0.00021361, 0.,0.00051692,-0.02252234,0.,-0.00041658,-0.00053835,0.,0.05694806,0.1 0093978,0.,0.,0.00032283,0.,0.,-0.01389569,0.,0.,0.00554006,0.,0.,-0.0 0014255,0.,0.,0.00096362,0.,0.,0.00443404,0.,0.,0.00009429,0.,0.,0.002 68341||-0.00032689,-0.00011770,0.,0.00032689,0.00011770,0.,-0.00014221 ,0.00005957,0.,0.00014221,-0.00005957,0.,-0.00003516,-0.00011510,0.,0. 00003516,0.00011510,0.,0.00010916,0.00002319,0.,-0.00010916,-0.0000231 9,0.|||@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat May 18 15:34:14 2019.