Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7436. 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 09-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ki514\PROJECT\BRIDGE\bridfinalfreq.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.69398 0. 0. Al 1.69398 0. 0. Cl -2.73923 1.82031 0. Cl -2.73923 -1.82031 0. Cl 2.73923 1.82031 0. Cl 2.73923 -1.82031 0. Br 0. 0. 1.75463 Br 0. 0. -1.75463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.693979 0.000000 0.000000 2 13 0 1.693979 0.000000 0.000000 3 17 0 -2.739226 1.820310 0.000000 4 17 0 -2.739226 -1.820310 0.000000 5 17 0 2.739226 1.820310 0.000000 6 17 0 2.739226 -1.820310 0.000000 7 35 0 0.000000 0.000000 1.754626 8 35 0 0.000000 0.000000 -1.754626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.387958 0.000000 3 Cl 2.099064 4.792373 0.000000 4 Cl 2.099064 4.792373 3.640620 0.000000 5 Cl 4.792373 2.099064 5.478452 6.577807 0.000000 6 Cl 4.792373 2.099064 6.577807 5.478452 3.640620 7 Br 2.438909 2.438909 3.727680 3.727680 3.727680 8 Br 2.438909 2.438909 3.727680 3.727680 3.727680 6 7 8 6 Cl 0.000000 7 Br 3.727680 0.000000 8 Br 3.727680 3.509252 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.693979 0.000000 0.000000 2 13 0 1.693979 0.000000 0.000000 3 17 0 -2.739226 1.820310 0.000000 4 17 0 -2.739226 -1.820310 0.000000 5 17 0 2.739226 1.820310 0.000000 6 17 0 2.739226 -1.820310 0.000000 7 35 0 0.000000 0.000000 1.754626 8 35 0 0.000000 0.000000 -1.754626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5323058 0.3030091 0.2989843 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of B1G symmetry. There are 15 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 8 symmetry adapted cartesian basis functions of AU symmetry. There are 25 symmetry adapted cartesian basis functions of B1U symmetry. There are 24 symmetry adapted cartesian basis functions of B2U symmetry. There are 30 symmetry adapted cartesian basis functions of B3U symmetry. There are 40 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of B1G symmetry. There are 15 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 8 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of B1U symmetry. There are 24 symmetry adapted basis functions of B2U symmetry. There are 30 symmetry adapted basis functions of B3U symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1788.5491995309 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 9.34D-04 NBF= 40 20 15 12 8 25 24 30 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 15 12 8 25 24 30 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (B1U) (AG) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3G) (B1G) (B3U) (AG) (B2U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B3U) (AG) (B2G) (B1U) (B2U) (B1G) (B3G) (AU) (B1U) (AG) (B3U) (B2G) (B2U) (B3G) (B3U) (AG) (AG) (B3U) (B2G) (B1U) (B1G) (B2U) (B3U) (B2G) (AG) (B1U) (B2U) (B3G) (B1G) (AU) (B1U) (AG) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B2G) (B2U) (AG) (B1U) (B3G) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (B2G) (AU) (B3G) (B1G) (B2U) Virtual (B3U) (AG) (B1U) (AG) (B2U) (B3U) (B1G) (B2G) (AG) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B3U) (AG) (AU) (B3G) (B2U) (B1U) (B1G) (B1U) (AG) (B3U) (B2G) (B3G) (AG) (AG) (B1U) (B2U) (B3U) (B1G) (AU) (B2U) (B3G) (B1G) (B3U) (B1U) (AU) (AG) (B2G) (B3G) (B2G) (B2U) (B3U) (AG) (AG) (B1G) (B3U) (B1U) (B2U) (B3U) (B2U) (B1G) (AG) (B3U) (AU) (B2U) (B2G) (B3G) (AG) (B1U) (B1G) (B1U) (AG) (B2G) (B1G) (B2U) (B1U) (B3U) (B3G) (AU) (B2G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B1U) (AG) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=130803812. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.54264968 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 82 NBE= 82 NFC= 0 NFV= 0 NROrb= 174 NOA= 82 NOB= 82 NVA= 92 NVB= 92 **** Warning!!: The largest alpha MO coefficient is 0.14227683D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=130694916. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 6.29D-14 8.33D-09 XBig12= 1.01D+02 3.60D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 6.29D-14 8.33D-09 XBig12= 1.16D+01 9.04D-01. 12 vectors produced by pass 2 Test12= 6.29D-14 8.33D-09 XBig12= 8.37D-01 2.50D-01. 12 vectors produced by pass 3 Test12= 6.29D-14 8.33D-09 XBig12= 4.71D-02 5.10D-02. 12 vectors produced by pass 4 Test12= 6.29D-14 8.33D-09 XBig12= 1.05D-03 5.64D-03. 12 vectors produced by pass 5 Test12= 6.29D-14 8.33D-09 XBig12= 3.39D-05 1.11D-03. 12 vectors produced by pass 6 Test12= 6.29D-14 8.33D-09 XBig12= 2.84D-07 1.07D-04. 6 vectors produced by pass 7 Test12= 6.29D-14 8.33D-09 XBig12= 9.14D-10 6.08D-06. 3 vectors produced by pass 8 Test12= 6.29D-14 8.33D-09 XBig12= 3.61D-12 2.97D-07. 2 vectors produced by pass 9 Test12= 6.29D-14 8.33D-09 XBig12= 1.20D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 8.11D-16 Solved reduced A of dimension 95 with 12 vectors. Isotropic polarizability for W= 0.000000 111.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (AG) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (B2G) (B1U) (AG) (B2U) (B3G) (B3U) (AG) (B1G) (B3U) (AG) (B2U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (B3U) (B2G) (B1U) (AG) (B2U) (B3G) (AG) (B3U) (B2G) (B1U) (AG) (B3U) (B1G) (B2U) (B3U) (B2G) (B1U) (AG) (B1G) (AU) (B2U) (B3G) (B1U) (AG) (AG) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (AG) (B3U) (B2U) (B2G) (B1G) (AG) (B2G) (B3U) (B1U) (AG) (B2U) (B1G) (B3U) (AG) (AU) (B3G) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B1U) (AG) (B3G) (B3U) (AG) (B1U) (B2U) (AU) (B2U) (B1G) (B3G) (B3U) (B1G) (B1U) (AU) (B2G) (AG) (B3G) (B2G) (B2U) (B3U) (AG) (AG) (B1G) (B3U) (B2U) (B1U) (B3U) (B2U) (B1G) (AG) (AG) (B3U) (AU) (B2G) (B2U) (B3G) (B1U) (B1G) (AG) (B1U) (B1G) (B2G) (B3U) (B1U) (B2U) (B3G) (AU) (B2G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B1U) (AG) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -482.98121-482.98099-101.55073-101.55073-101.55073 Alpha occ. eigenvalues -- -101.55073 -61.94416 -61.94212 -56.45957 -56.45933 Alpha occ. eigenvalues -- -56.45905 -56.45891 -56.45778 -56.45747 -56.16826 Alpha occ. eigenvalues -- -56.16826 -9.46929 -9.46928 -9.46927 -9.46927 Alpha occ. eigenvalues -- -8.65228 -8.65166 -7.22967 -7.22966 -7.22965 Alpha occ. eigenvalues -- -7.22965 -7.22507 -7.22507 -7.22504 -7.22504 Alpha occ. eigenvalues -- -7.22483 -7.22482 -7.22481 -7.22480 -6.59861 Alpha occ. eigenvalues -- -6.59859 -6.59779 -6.59778 -6.59283 -6.59281 Alpha occ. eigenvalues -- -4.24553 -4.24552 -2.80020 -2.80020 -2.79915 Alpha occ. eigenvalues -- -2.79914 -2.79745 -2.79745 -2.71657 -2.71657 Alpha occ. eigenvalues -- -2.71644 -2.71644 -2.71241 -2.71241 -2.71179 Alpha occ. eigenvalues -- -2.71179 -2.71070 -2.71070 -0.85396 -0.83630 Alpha occ. eigenvalues -- -0.82769 -0.82702 -0.82560 -0.82547 -0.49121 Alpha occ. eigenvalues -- -0.48624 -0.43074 -0.42403 -0.41477 -0.39962 Alpha occ. eigenvalues -- -0.39944 -0.38321 -0.36983 -0.36691 -0.35370 Alpha occ. eigenvalues -- -0.35321 -0.34992 -0.34439 -0.34258 -0.33650 Alpha occ. eigenvalues -- -0.33411 -0.33028 Alpha virt. eigenvalues -- -0.05555 -0.05401 -0.02853 0.01766 0.01968 Alpha virt. eigenvalues -- 0.02751 0.03741 0.04029 0.07824 0.09750 Alpha virt. eigenvalues -- 0.14026 0.14221 0.15208 0.15279 0.18612 Alpha virt. eigenvalues -- 0.20579 0.21979 0.25586 0.30727 0.31105 Alpha virt. eigenvalues -- 0.31431 0.32217 0.32755 0.34100 0.34639 Alpha virt. eigenvalues -- 0.35139 0.39409 0.39505 0.41321 0.41664 Alpha virt. eigenvalues -- 0.42998 0.43528 0.45943 0.47575 0.47897 Alpha virt. eigenvalues -- 0.48047 0.49029 0.50099 0.51713 0.53124 Alpha virt. eigenvalues -- 0.55521 0.55581 0.58552 0.58923 0.59172 Alpha virt. eigenvalues -- 0.59570 0.59934 0.61954 0.62813 0.64299 Alpha virt. eigenvalues -- 0.64737 0.65133 0.66688 0.70315 0.72120 Alpha virt. eigenvalues -- 0.72841 0.85076 0.85434 0.85519 0.85575 Alpha virt. eigenvalues -- 0.85589 0.85645 0.85810 0.85874 0.89280 Alpha virt. eigenvalues -- 0.89301 0.93304 0.93346 0.93790 0.93945 Alpha virt. eigenvalues -- 0.93988 0.97249 0.97334 0.98496 1.00829 Alpha virt. eigenvalues -- 1.05686 1.21744 1.22599 1.28073 1.28175 Alpha virt. eigenvalues -- 1.60225 1.70876 2.03354 2.06485 4.24640 Alpha virt. eigenvalues -- 4.26469 4.27890 4.28392 8.67051 8.79181 Alpha virt. eigenvalues -- 75.54407 77.78991 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B1U)--O (AG)--O (B3U)--O (B1G)--O Eigenvalues -- -482.98121-482.98099-101.55073-101.55073-101.55073 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S -0.00001 0.00000 -0.00002 -0.00002 0.00000 3 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 6 3S 0.00024 0.00000 0.00015 0.00011 0.00000 7 3PX 0.00028 0.00000 -0.00002 -0.00004 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00007 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00309 0.00000 -0.00027 -0.00017 0.00000 11 4PX 0.00120 0.00000 0.00006 0.00013 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00025 13 4PZ 0.00000 0.00113 0.00000 0.00000 0.00000 14 5XX -0.00013 0.00000 -0.00004 -0.00004 0.00000 15 5YY 0.00002 0.00000 0.00000 0.00001 0.00000 16 5ZZ -0.00022 0.00000 -0.00006 -0.00005 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 -0.00004 18 5XZ 0.00000 -0.00015 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S -0.00001 0.00000 -0.00002 0.00002 0.00000 22 2PX -0.00002 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 25 3S 0.00024 0.00000 0.00015 -0.00011 0.00000 26 3PX -0.00028 0.00000 0.00002 -0.00004 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 -0.00007 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S 0.00309 0.00000 -0.00027 0.00017 0.00000 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0.00000 169 12XX 0.00003 0.00000 0.00000 0.00000 -0.00001 170 12YY 0.00003 0.00000 0.00000 0.00000 -0.00001 171 12ZZ 0.00043 0.00000 0.00000 0.00000 -0.00001 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00001 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00001 0.00000 146 147 148 149 150 146 2S 4.75630 147 3S -1.89314 2.02133 148 4S -1.79611 2.63878 4.46628 149 5S -0.08316 0.02424 -0.06037 1.04805 150 6S -0.08486 0.11258 0.25083 0.52553 0.60507 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 0.59465 -0.73322 -1.23275 -0.08065 -0.12820 164 11YY 0.59531 -0.73487 -1.23660 -0.07321 -0.13472 165 11ZZ 0.59493 -0.73390 -1.23438 -0.08100 -0.12570 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 0.00190 -0.01092 -0.05658 -0.00218 -0.08659 170 12YY 0.00188 -0.01063 -0.05468 -0.01396 -0.09485 171 12ZZ 0.00189 -0.01080 -0.05578 -0.00651 -0.09115 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 2.30189 152 7PY 0.00000 2.30579 153 7PZ 0.00000 0.00000 2.30291 154 8PX -0.30731 0.00000 0.00000 2.44434 155 8PY 0.00000 -0.31144 0.00000 0.00000 2.47772 156 8PZ 0.00000 0.00000 -0.30835 0.00000 0.00000 157 9PX 0.00138 0.00000 0.00000 -0.10847 0.00000 158 9PY 0.00000 0.00207 0.00000 0.00000 -0.13185 159 9PZ 0.00000 0.00000 0.00157 0.00000 0.00000 160 10PX 0.00084 0.00000 0.00000 -0.03192 0.00000 161 10PY 0.00000 0.00090 0.00000 0.00000 -0.03972 162 10PZ 0.00000 0.00000 0.00081 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 2.45224 157 9PX 0.00000 0.64074 158 9PY 0.00000 0.00000 0.75209 159 9PZ -0.11419 0.00000 0.00000 0.66771 160 10PX 0.00000 0.30736 0.00000 0.00000 0.34580 161 10PY 0.00000 0.00000 0.40295 0.00000 0.00000 162 10PZ -0.03272 0.00000 0.00000 0.32213 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 0.49747 162 10PZ 0.00000 0.36597 163 11XX 0.00000 0.00000 2.71827 164 11YY 0.00000 0.00000 -0.08450 2.72122 165 11ZZ 0.00000 0.00000 -0.08465 -0.08437 2.71943 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 0.05735 0.01523 0.01477 170 12YY 0.00000 0.00000 0.01457 0.05760 0.01451 171 12ZZ 0.00000 0.00000 0.01466 0.01514 0.05677 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 1.98229 167 11XZ 0.00000 1.98160 168 11YZ 0.00000 0.00000 1.98243 169 12XX 0.00000 0.00000 0.00000 0.09185 170 12YY 0.00000 0.00000 0.00000 0.02920 0.08775 171 12ZZ 0.00000 0.00000 0.00000 0.02937 0.02845 172 12XY 0.00843 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00890 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00832 0.00000 0.00000 171 172 173 174 171 12ZZ 0.09398 172 12XY 0.00000 0.00138 173 12XZ 0.00000 0.00000 0.00563 174 12YZ 0.00000 0.00000 0.00000 0.00332 Gross orbital populations: 1 1 1 Al 1S 1.99884 2 2S 1.99019 3 2PX 1.98732 4 2PY 1.98861 5 2PZ 1.98722 6 3S 0.88658 7 3PX 0.41059 8 3PY 0.49714 9 3PZ 0.33448 10 4S -0.05433 11 4PX 0.08684 12 4PY 0.03220 13 4PZ 0.07515 14 5XX 0.00697 15 5YY 0.06414 16 5ZZ -0.02265 17 5XY 0.08701 18 5XZ 0.06848 19 5YZ 0.04749 20 2 Al 1S 1.99884 21 2S 1.99019 22 2PX 1.98732 23 2PY 1.98861 24 2PZ 1.98722 25 3S 0.88658 26 3PX 0.41059 27 3PY 0.49714 28 3PZ 0.33448 29 4S -0.05433 30 4PX 0.08684 31 4PY 0.03220 32 4PZ 0.07515 33 5XX 0.00697 34 5YY 0.06414 35 5ZZ -0.02265 36 5XY 0.08701 37 5XZ 0.06848 38 5YZ 0.04749 39 3 Cl 1S 1.99865 40 2S 1.98843 41 2PX 1.99121 42 2PY 1.99045 43 2PZ 1.99171 44 3S 1.45759 45 3PX 1.22999 46 3PY 1.15591 47 3PZ 1.25804 48 4S 0.53697 49 4PX 0.55537 50 4PY 0.44133 51 4PZ 0.63749 52 5XX -0.01617 53 5YY -0.00444 54 5ZZ -0.02029 55 5XY 0.00449 56 5XZ 0.00061 57 5YZ 0.00150 58 4 Cl 1S 1.99865 59 2S 1.98843 60 2PX 1.99121 61 2PY 1.99045 62 2PZ 1.99171 63 3S 1.45759 64 3PX 1.22999 65 3PY 1.15591 66 3PZ 1.25804 67 4S 0.53697 68 4PX 0.55537 69 4PY 0.44133 70 4PZ 0.63749 71 5XX -0.01617 72 5YY -0.00444 73 5ZZ -0.02029 74 5XY 0.00449 75 5XZ 0.00061 76 5YZ 0.00150 77 5 Cl 1S 1.99865 78 2S 1.98843 79 2PX 1.99121 80 2PY 1.99045 81 2PZ 1.99171 82 3S 1.45759 83 3PX 1.22999 84 3PY 1.15591 85 3PZ 1.25804 86 4S 0.53697 87 4PX 0.55537 88 4PY 0.44133 89 4PZ 0.63749 90 5XX -0.01617 91 5YY -0.00444 92 5ZZ -0.02029 93 5XY 0.00449 94 5XZ 0.00061 95 5YZ 0.00150 96 6 Cl 1S 1.99865 97 2S 1.98843 98 2PX 1.99121 99 2PY 1.99045 100 2PZ 1.99171 101 3S 1.45759 102 3PX 1.22999 103 3PY 1.15591 104 3PZ 1.25804 105 4S 0.53697 106 4PX 0.55537 107 4PY 0.44133 108 4PZ 0.63749 109 5XX -0.01617 110 5YY -0.00444 111 5ZZ -0.02029 112 5XY 0.00449 113 5XZ 0.00061 114 5YZ 0.00150 115 7 Br 1S 2.00288 116 2S 2.19171 117 3S 0.73200 118 4S 1.66191 119 5S 1.21452 120 6S 0.65537 121 7PX 1.99681 122 7PY 1.99732 123 7PZ 1.99698 124 8PX 1.99262 125 8PY 1.99398 126 8PZ 1.99296 127 9PX 0.91751 128 9PY 1.04002 129 9PZ 0.94842 130 10PX 0.70857 131 10PY 0.88494 132 10PZ 0.71877 133 11XX 1.05618 134 11YY 1.05737 135 11ZZ 1.05650 136 11XY 1.99066 137 11XZ 1.99006 138 11YZ 1.99069 139 12XX 0.10654 140 12YY 0.07668 141 12ZZ 0.10741 142 12XY 0.01138 143 12XZ 0.02561 144 12YZ 0.01363 145 8 Br 1S 2.00288 146 2S 2.19171 147 3S 0.73200 148 4S 1.66191 149 5S 1.21452 150 6S 0.65537 151 7PX 1.99681 152 7PY 1.99732 153 7PZ 1.99698 154 8PX 1.99262 155 8PY 1.99398 156 8PZ 1.99296 157 9PX 0.91751 158 9PY 1.04002 159 9PZ 0.94842 160 10PX 0.70857 161 10PY 0.88494 162 10PZ 0.71877 163 11XX 1.05618 164 11YY 1.05737 165 11ZZ 1.05650 166 11XY 1.99066 167 11XZ 1.99006 168 11YZ 1.99069 169 12XX 0.10654 170 12YY 0.07668 171 12ZZ 0.10741 172 12XY 0.01138 173 12XZ 0.02561 174 12YZ 0.01363 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.213581 -0.004514 0.411503 0.411503 -0.002963 -0.002963 2 Al -0.004514 11.213581 -0.002963 -0.002963 0.411503 0.411503 3 Cl 0.411503 -0.002963 16.844821 -0.018110 0.000011 -0.000002 4 Cl 0.411503 -0.002963 -0.018110 16.844821 -0.000002 0.000011 5 Cl -0.002963 0.411503 0.000011 -0.000002 16.844821 -0.018110 6 Cl -0.002963 0.411503 -0.000002 0.000011 -0.018110 16.844821 7 Br 0.223064 0.223064 -0.018207 -0.018207 -0.018207 -0.018207 8 Br 0.223064 0.223064 -0.018207 -0.018207 -0.018207 -0.018207 7 8 1 Al 0.223064 0.223064 2 Al 0.223064 0.223064 3 Cl -0.018207 -0.018207 4 Cl -0.018207 -0.018207 5 Cl -0.018207 -0.018207 6 Cl -0.018207 -0.018207 7 Br 34.800613 -0.043879 8 Br -0.043879 34.800613 Mulliken charges: 1 1 Al 0.527725 2 Al 0.527725 3 Cl -0.198845 4 Cl -0.198845 5 Cl -0.198845 6 Cl -0.198845 7 Br -0.130034 8 Br -0.130034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.527725 2 Al 0.527725 3 Cl -0.198845 4 Cl -0.198845 5 Cl -0.198845 6 Cl -0.198845 7 Br -0.130034 8 Br -0.130034 APT charges: 1 1 Al 1.763470 2 Al 1.763470 3 Cl -0.588986 4 Cl -0.588986 5 Cl -0.588986 6 Cl -0.588986 7 Br -0.585498 8 Br -0.585498 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.763470 2 Al 1.763470 3 Cl -0.588986 4 Cl -0.588986 5 Cl -0.588986 6 Cl -0.588986 7 Br -0.585498 8 Br -0.585498 Electronic spatial extent (au): = 3922.6976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -123.9791 YY= -120.6175 ZZ= -105.0781 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4209 YY= -4.0592 ZZ= 11.4801 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2977.3998 YYYY= -1151.0235 ZZZZ= -754.3440 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -708.5726 XXZZ= -590.0979 YYZZ= -328.2901 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.788549199531D+03 E-N=-2.137135171077D+04 KE= 7.430053835177D+03 Symmetry AG KE= 2.458571564480D+03 Symmetry B1G KE= 4.770757660173D+02 Symmetry B2G KE= 3.989976838064D+02 Symmetry B3G KE= 3.800065484620D+02 Symmetry AU KE= 8.840524018946D+01 Symmetry B1U KE= 1.911606550219D+03 Symmetry B2U KE= 7.683031728233D+02 Symmetry B3U KE= 9.470873091804D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -482.981208 583.761381 2 (B1U)--O -482.980992 583.702879 3 (AG)--O -101.550728 136.906760 4 (B3U)--O -101.550728 136.906757 5 (B1G)--O -101.550728 136.906869 6 (B2U)--O -101.550727 136.906852 7 (AG)--O -61.944157 119.363602 8 (B1U)--O -61.942120 119.471464 9 (B3U)--O -56.459573 117.116193 10 (B2G)--O -56.459330 117.125961 11 (B1U)--O -56.459051 117.126787 12 (AG)--O -56.458914 117.132352 13 (B2U)--O -56.457778 117.134116 14 (B3G)--O -56.457468 117.146503 15 (B3U)--O -56.168258 79.150140 16 (AG)--O -56.168256 79.150367 17 (B1G)--O -9.469291 21.543513 18 (B3U)--O -9.469275 21.544335 19 (AG)--O -9.469272 21.544269 20 (B2U)--O -9.469270 21.544134 21 (AG)--O -8.652282 27.582830 22 (B1U)--O -8.651663 27.599668 23 (B2U)--O -7.229666 20.536716 24 (B1G)--O -7.229664 20.536962 25 (B3U)--O -7.229651 20.538727 26 (AG)--O -7.229650 20.538931 27 (B2G)--O -7.225068 20.547141 28 (B1U)--O -7.225068 20.547205 29 (B3G)--O -7.225044 20.551449 30 (AU)--O -7.225040 20.551983 31 (B3U)--O -7.224831 20.544823 32 (AG)--O -7.224819 20.547049 33 (B2U)--O -7.224810 20.548645 34 (B1G)--O -7.224802 20.549774 35 (B3U)--O -6.598606 26.127519 36 (B2G)--O -6.598592 26.131531 37 (B1U)--O -6.597791 26.132595 38 (AG)--O -6.597784 26.135235 39 (B2U)--O -6.592834 26.141987 40 (B3G)--O -6.592814 26.147534 41 (AG)--O -4.245526 10.772915 42 (B3U)--O -4.245524 10.772665 43 (B2G)--O -2.800202 9.816087 44 (B1U)--O -2.800201 9.815378 45 (AG)--O -2.799153 9.806575 46 (B3U)--O -2.799138 9.809381 47 (B1G)--O -2.797452 9.806317 48 (B2U)--O -2.797447 9.806904 49 (B3U)--O -2.716568 21.383430 50 (B2G)--O -2.716568 21.383835 51 (B1U)--O -2.716438 21.392790 52 (AG)--O -2.716436 21.392188 53 (B1G)--O -2.712413 21.397184 54 (AU)--O -2.712408 21.399171 55 (B2U)--O -2.711792 21.397492 56 (B3G)--O -2.711792 21.399014 57 (B1U)--O -2.710701 21.395938 58 (AG)--O -2.710697 21.397032 59 (AG)--O -0.853959 3.259368 60 (B3U)--O -0.836298 3.007088 61 (AG)--O -0.827688 3.345957 62 (B1U)--O -0.827019 3.866272 63 (B2U)--O -0.825605 3.138126 64 (B1G)--O -0.825471 3.141375 65 (B3U)--O -0.491209 2.039385 66 (AG)--O -0.486243 2.246275 67 (B2G)--O -0.430741 2.123748 68 (AG)--O -0.424026 2.217308 69 (B2U)--O -0.414775 2.143903 70 (B1G)--O -0.399620 2.320509 71 (B3U)--O -0.399443 2.326058 72 (B1U)--O -0.383215 2.516939 73 (B3G)--O -0.369832 2.287162 74 (B2U)--O -0.366907 2.395259 75 (AG)--O -0.353704 2.185388 76 (B1U)--O -0.353210 2.235360 77 (B3U)--O -0.349917 2.277154 78 (AU)--O -0.344386 2.251466 79 (B2G)--O -0.342575 2.370539 80 (B1G)--O -0.336495 2.335380 81 (B3G)--O -0.334108 2.471612 82 (B2U)--O -0.330285 2.457453 83 (AG)--V -0.055551 2.392100 84 (B3U)--V -0.054007 2.535211 85 (B1U)--V -0.028530 1.578780 86 (AG)--V 0.017659 1.749072 87 (B3U)--V 0.019679 1.240104 88 (B2U)--V 0.027509 1.474974 89 (B2G)--V 0.037409 1.867671 90 (B1G)--V 0.040295 1.233782 91 (AG)--V 0.078243 1.122107 92 (B2G)--V 0.097502 0.944055 93 (B3U)--V 0.140260 1.463795 94 (B1U)--V 0.142215 1.225088 95 (AG)--V 0.152080 1.363462 96 (B2U)--V 0.152785 1.366577 97 (B1G)--V 0.186117 1.536433 98 (B3U)--V 0.205791 1.278399 99 (AG)--V 0.219789 1.681360 100 (AU)--V 0.255862 1.718138 101 (B3G)--V 0.307273 1.884749 102 (B2U)--V 0.311049 1.749103 103 (B1G)--V 0.314312 1.708788 104 (AG)--V 0.322171 1.847155 105 (B1U)--V 0.327552 2.007238 106 (B3U)--V 0.341002 1.653253 107 (B2G)--V 0.346386 1.484816 108 (B1U)--V 0.351394 1.744952 109 (AG)--V 0.394085 2.626270 110 (B3G)--V 0.395046 2.815621 111 (B3U)--V 0.413215 2.057945 112 (AG)--V 0.416641 2.094590 113 (B1U)--V 0.429979 2.184027 114 (B2U)--V 0.435284 2.845937 115 (AU)--V 0.459427 2.279559 116 (B2U)--V 0.475748 2.295159 117 (B1G)--V 0.478974 2.092155 118 (B3G)--V 0.480474 2.096459 119 (B3U)--V 0.490294 1.943697 120 (B1G)--V 0.500994 2.717415 121 (B1U)--V 0.517128 2.879276 122 (AU)--V 0.531238 2.310675 123 (B2G)--V 0.555210 2.911631 124 (AG)--V 0.555812 2.740398 125 (B3G)--V 0.585518 3.028002 126 (B2G)--V 0.589233 3.393513 127 (B2U)--V 0.591716 2.775222 128 (B3U)--V 0.595705 2.761578 129 (AG)--V 0.599336 2.120366 130 (AG)--V 0.619540 2.870870 131 (B1G)--V 0.628133 3.108802 132 (B3U)--V 0.642987 3.198484 133 (B2U)--V 0.647366 3.150234 134 (B1U)--V 0.651328 3.201868 135 (B3U)--V 0.666875 2.559560 136 (B2U)--V 0.703149 2.964555 137 (B1G)--V 0.721198 2.557186 138 (AG)--V 0.728413 2.712478 139 (AG)--V 0.850764 2.786472 140 (B3U)--V 0.854344 2.694978 141 (AU)--V 0.855189 2.625215 142 (B2G)--V 0.855752 2.645706 143 (B2U)--V 0.855892 2.628998 144 (B3G)--V 0.856446 2.629350 145 (B1U)--V 0.858103 2.692736 146 (B1G)--V 0.858736 2.627782 147 (AG)--V 0.892802 2.920903 148 (B1U)--V 0.893013 2.719581 149 (B1G)--V 0.933039 2.792969 150 (B2G)--V 0.933463 2.729696 151 (B3U)--V 0.937896 3.100516 152 (B1U)--V 0.939445 2.619559 153 (B2U)--V 0.939875 2.799500 154 (B3G)--V 0.972489 2.637429 155 (AU)--V 0.973341 2.647570 156 (B2G)--V 0.984960 2.987299 157 (AG)--V 1.008292 2.778607 158 (B3U)--V 1.056858 3.042317 159 (AG)--V 1.217443 3.173456 160 (B3U)--V 1.225986 3.155179 161 (B1G)--V 1.280726 3.216154 162 (B2U)--V 1.281751 3.191677 163 (B1U)--V 1.602251 6.561597 164 (AG)--V 1.708762 6.626762 165 (B3U)--V 2.033541 6.188480 166 (AG)--V 2.064850 6.153101 167 (B2U)--V 4.246396 14.866392 168 (AG)--V 4.264688 14.858947 169 (B3U)--V 4.278902 14.847873 170 (B1G)--V 4.283921 14.776348 171 (B1U)--V 8.670509 33.715829 172 (AG)--V 8.791813 34.066003 173 (B1U)--V 75.544065 346.959849 174 (AG)--V 77.789911 355.687481 Total kinetic energy from orbitals= 7.430053835177D+03 Exact polarizability: 128.038 0.000 113.176 0.000 0.000 93.896 Approx polarizability: 171.831 0.000 173.024 0.000 0.000 145.901 ******************************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: Title Card Required Storage needed: 91788 in NPA, 121720 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.47151 2 Al 1 S Cor( 2S) 1.99959 -4.90797 3 Al 1 S Val( 3S) 0.62444 -0.22497 4 Al 1 S Ryd( 4S) 0.00131 0.15842 5 Al 1 S Ryd( 5S) 0.00001 1.99624 6 Al 1 px Cor( 2p) 1.99993 -2.79632 7 Al 1 px Val( 3p) 0.32327 -0.05380 8 Al 1 px Ryd( 4p) 0.00476 0.17355 9 Al 1 py Cor( 2p) 1.99997 -2.79344 10 Al 1 py Val( 3p) 0.33275 -0.02435 11 Al 1 py Ryd( 4p) 0.00769 0.18029 12 Al 1 pz Cor( 2p) 1.99993 -2.79833 13 Al 1 pz Val( 3p) 0.31957 -0.06965 14 Al 1 pz Ryd( 4p) 0.00417 0.14022 15 Al 1 dxy Ryd( 3d) 0.01411 0.54182 16 Al 1 dxz Ryd( 3d) 0.01116 0.49044 17 Al 1 dyz Ryd( 3d) 0.00899 0.41866 18 Al 1 dx2y2 Ryd( 3d) 0.01505 0.47753 19 Al 1 dz2 Ryd( 3d) 0.00500 0.47654 20 Al 2 S Cor( 1S) 2.00000 -55.47151 21 Al 2 S Cor( 2S) 1.99959 -4.90797 22 Al 2 S Val( 3S) 0.62444 -0.22497 23 Al 2 S Ryd( 4S) 0.00131 0.15842 24 Al 2 S Ryd( 5S) 0.00001 1.99624 25 Al 2 px Cor( 2p) 1.99993 -2.79632 26 Al 2 px Val( 3p) 0.32327 -0.05380 27 Al 2 px Ryd( 4p) 0.00476 0.17355 28 Al 2 py Cor( 2p) 1.99997 -2.79344 29 Al 2 py Val( 3p) 0.33275 -0.02435 30 Al 2 py Ryd( 4p) 0.00769 0.18029 31 Al 2 pz Cor( 2p) 1.99993 -2.79833 32 Al 2 pz Val( 3p) 0.31957 -0.06965 33 Al 2 pz Ryd( 4p) 0.00417 0.14022 34 Al 2 dxy Ryd( 3d) 0.01411 0.54182 35 Al 2 dxz Ryd( 3d) 0.01116 0.49044 36 Al 2 dyz Ryd( 3d) 0.00899 0.41866 37 Al 2 dx2y2 Ryd( 3d) 0.01505 0.47753 38 Al 2 dz2 Ryd( 3d) 0.00500 0.47654 39 Cl 3 S Cor( 1S) 2.00000 -100.48614 40 Cl 3 S Cor( 2S) 1.99978 -10.18451 41 Cl 3 S Val( 3S) 1.88727 -1.09004 42 Cl 3 S Ryd( 4S) 0.00015 0.71724 43 Cl 3 S Ryd( 5S) 0.00001 4.24999 44 Cl 3 px Cor( 2p) 1.99997 -7.22205 45 Cl 3 px Val( 3p) 1.88249 -0.34542 46 Cl 3 px Ryd( 4p) 0.00044 0.56998 47 Cl 3 py Cor( 2p) 1.99995 -7.22416 48 Cl 3 py Val( 3p) 1.79374 -0.36292 49 Cl 3 py Ryd( 4p) 0.00105 0.50333 50 Cl 3 pz Cor( 2p) 1.99999 -7.22116 51 Cl 3 pz Val( 3p) 1.92497 -0.33848 52 Cl 3 pz Ryd( 4p) 0.00031 0.52532 53 Cl 3 dxy Ryd( 3d) 0.00216 0.99684 54 Cl 3 dxz Ryd( 3d) 0.00034 0.86616 55 Cl 3 dyz Ryd( 3d) 0.00092 0.88414 56 Cl 3 dx2y2 Ryd( 3d) 0.00159 0.93206 57 Cl 3 dz2 Ryd( 3d) 0.00080 0.91544 58 Cl 4 S Cor( 1S) 2.00000 -100.48614 59 Cl 4 S Cor( 2S) 1.99978 -10.18451 60 Cl 4 S Val( 3S) 1.88727 -1.09004 61 Cl 4 S Ryd( 4S) 0.00015 0.71724 62 Cl 4 S Ryd( 5S) 0.00001 4.24999 63 Cl 4 px Cor( 2p) 1.99997 -7.22205 64 Cl 4 px Val( 3p) 1.88249 -0.34542 65 Cl 4 px Ryd( 4p) 0.00044 0.56998 66 Cl 4 py Cor( 2p) 1.99995 -7.22416 67 Cl 4 py Val( 3p) 1.79374 -0.36292 68 Cl 4 py Ryd( 4p) 0.00105 0.50333 69 Cl 4 pz Cor( 2p) 1.99999 -7.22116 70 Cl 4 pz Val( 3p) 1.92497 -0.33848 71 Cl 4 pz Ryd( 4p) 0.00031 0.52532 72 Cl 4 dxy Ryd( 3d) 0.00216 0.99684 73 Cl 4 dxz Ryd( 3d) 0.00034 0.86616 74 Cl 4 dyz Ryd( 3d) 0.00092 0.88414 75 Cl 4 dx2y2 Ryd( 3d) 0.00159 0.93206 76 Cl 4 dz2 Ryd( 3d) 0.00080 0.91544 77 Cl 5 S Cor( 1S) 2.00000 -100.48614 78 Cl 5 S Cor( 2S) 1.99978 -10.18451 79 Cl 5 S Val( 3S) 1.88727 -1.09004 80 Cl 5 S Ryd( 4S) 0.00015 0.71724 81 Cl 5 S Ryd( 5S) 0.00001 4.24999 82 Cl 5 px Cor( 2p) 1.99997 -7.22205 83 Cl 5 px Val( 3p) 1.88249 -0.34542 84 Cl 5 px Ryd( 4p) 0.00044 0.56998 85 Cl 5 py Cor( 2p) 1.99995 -7.22416 86 Cl 5 py Val( 3p) 1.79374 -0.36292 87 Cl 5 py Ryd( 4p) 0.00105 0.50333 88 Cl 5 pz Cor( 2p) 1.99999 -7.22116 89 Cl 5 pz Val( 3p) 1.92497 -0.33848 90 Cl 5 pz Ryd( 4p) 0.00031 0.52532 91 Cl 5 dxy Ryd( 3d) 0.00216 0.99684 92 Cl 5 dxz Ryd( 3d) 0.00034 0.86616 93 Cl 5 dyz Ryd( 3d) 0.00092 0.88414 94 Cl 5 dx2y2 Ryd( 3d) 0.00159 0.93206 95 Cl 5 dz2 Ryd( 3d) 0.00080 0.91544 96 Cl 6 S Cor( 1S) 2.00000 -100.48614 97 Cl 6 S Cor( 2S) 1.99978 -10.18451 98 Cl 6 S Val( 3S) 1.88727 -1.09004 99 Cl 6 S Ryd( 4S) 0.00015 0.71724 100 Cl 6 S Ryd( 5S) 0.00001 4.24999 101 Cl 6 px Cor( 2p) 1.99997 -7.22205 102 Cl 6 px Val( 3p) 1.88249 -0.34542 103 Cl 6 px Ryd( 4p) 0.00044 0.56998 104 Cl 6 py Cor( 2p) 1.99995 -7.22416 105 Cl 6 py Val( 3p) 1.79374 -0.36292 106 Cl 6 py Ryd( 4p) 0.00105 0.50333 107 Cl 6 pz Cor( 2p) 1.99999 -7.22116 108 Cl 6 pz Val( 3p) 1.92497 -0.33848 109 Cl 6 pz Ryd( 4p) 0.00031 0.52532 110 Cl 6 dxy Ryd( 3d) 0.00216 0.99684 111 Cl 6 dxz Ryd( 3d) 0.00034 0.86616 112 Cl 6 dyz Ryd( 3d) 0.00092 0.88414 113 Cl 6 dx2y2 Ryd( 3d) 0.00159 0.93206 114 Cl 6 dz2 Ryd( 3d) 0.00080 0.91544 115 Br 7 S Cor( 1S) 2.00000 -476.58804 116 Br 7 S Cor( 2S) 1.99992 -68.16221 117 Br 7 S Cor( 3S) 1.99979 -8.37791 118 Br 7 S Val( 4S) 1.86528 -1.17393 119 Br 7 S Ryd( 5S) 0.00062 2.50785 120 Br 7 S Ryd( 6S) 0.00009 18.75626 121 Br 7 S Ryd( 8S) 0.00000 44.00698 122 Br 7 S Ryd( 7S) 0.00000 21.89608 123 Br 7 px Cor( 2p) 1.99999 -54.68344 124 Br 7 px Cor( 3p) 1.99990 -8.36717 125 Br 7 px Val( 4p) 1.71623 -0.37496 126 Br 7 px Ryd( 5p) 0.00013 0.70244 127 Br 7 py Cor( 2p) 2.00000 -54.68124 128 Br 7 py Cor( 3p) 1.99998 -8.36251 129 Br 7 py Val( 4p) 1.94214 -0.36130 130 Br 7 py Ryd( 5p) 0.00006 0.55923 131 Br 7 pz Cor( 2p) 1.99999 -54.68279 132 Br 7 pz Cor( 3p) 1.99995 -8.36671 133 Br 7 pz Val( 4p) 1.80068 -0.38502 134 Br 7 pz Ryd( 5p) 0.00016 0.87462 135 Br 7 dxy Cor( 3d) 1.99999 -2.71239 136 Br 7 dxy Ryd( 4d) 0.00042 0.47025 137 Br 7 dxz Cor( 3d) 1.99993 -2.71646 138 Br 7 dxz Ryd( 4d) 0.00439 0.74107 139 Br 7 dyz Cor( 3d) 1.99999 -2.71178 140 Br 7 dyz Ryd( 4d) 0.00270 0.46194 141 Br 7 dx2y2 Cor( 3d) 1.99998 -2.71243 142 Br 7 dx2y2 Ryd( 4d) 0.00065 0.53674 143 Br 7 dz2 Cor( 3d) 1.99998 -2.71464 144 Br 7 dz2 Ryd( 4d) 0.00348 0.54070 145 Br 8 S Cor( 1S) 2.00000 -476.58804 146 Br 8 S Cor( 2S) 1.99992 -68.16221 147 Br 8 S Cor( 3S) 1.99979 -8.37791 148 Br 8 S Val( 4S) 1.86528 -1.17393 149 Br 8 S Ryd( 5S) 0.00062 2.50785 150 Br 8 S Ryd( 6S) 0.00009 18.75626 151 Br 8 S Ryd( 8S) 0.00000 44.00698 152 Br 8 S Ryd( 7S) 0.00000 21.89608 153 Br 8 px Cor( 2p) 1.99999 -54.68344 154 Br 8 px Cor( 3p) 1.99990 -8.36717 155 Br 8 px Val( 4p) 1.71623 -0.37496 156 Br 8 px Ryd( 5p) 0.00013 0.70244 157 Br 8 py Cor( 2p) 2.00000 -54.68124 158 Br 8 py Cor( 3p) 1.99998 -8.36251 159 Br 8 py Val( 4p) 1.94214 -0.36130 160 Br 8 py Ryd( 5p) 0.00006 0.55923 161 Br 8 pz Cor( 2p) 1.99999 -54.68279 162 Br 8 pz Cor( 3p) 1.99995 -8.36671 163 Br 8 pz Val( 4p) 1.80068 -0.38502 164 Br 8 pz Ryd( 5p) 0.00016 0.87462 165 Br 8 dxy Cor( 3d) 1.99999 -2.71239 166 Br 8 dxy Ryd( 4d) 0.00042 0.47025 167 Br 8 dxz Cor( 3d) 1.99993 -2.71646 168 Br 8 dxz Ryd( 4d) 0.00439 0.74107 169 Br 8 dyz Cor( 3d) 1.99999 -2.71178 170 Br 8 dyz Ryd( 4d) 0.00270 0.46194 171 Br 8 dx2y2 Cor( 3d) 1.99998 -2.71243 172 Br 8 dx2y2 Ryd( 4d) 0.00065 0.53674 173 Br 8 dz2 Cor( 3d) 1.99998 -2.71464 174 Br 8 dz2 Ryd( 4d) 0.00348 0.54070 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 1.32829 9.99942 1.60003 0.07227 11.67171 Al 2 1.32829 9.99942 1.60003 0.07227 11.67171 Cl 3 -0.49593 9.99970 7.48846 0.00777 17.49593 Cl 4 -0.49593 9.99970 7.48846 0.00777 17.49593 Cl 5 -0.49593 9.99970 7.48846 0.00777 17.49593 Cl 6 -0.49593 9.99970 7.48846 0.00777 17.49593 Br 7 -0.33642 27.99939 7.32432 0.01271 35.33642 Br 8 -0.33642 27.99939 7.32432 0.01271 35.33642 ======================================================================= * Total * 0.00000 115.99641 47.80255 0.20104 164.00000 Natural Population -------------------------------------------------------- Core 115.99641 ( 99.9969% of 116) Valence 47.80255 ( 99.5886% of 48) Natural Minimal Basis 163.79896 ( 99.8774% of 164) Natural Rydberg Basis 0.20104 ( 0.1226% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.62)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.62)3p( 0.98)3d( 0.05)4p( 0.02) Cl 3 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 4 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.60)3d( 0.01) Br 7 [core]4S( 1.87)4p( 5.46)4d( 0.01) Br 8 [core]4S( 1.87)4p( 5.46)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) 1.90 162.98508 1.01492 58 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 115.99640 ( 99.997% of 116) Valence Lewis 46.98868 ( 97.893% of 48) ================== ============================ Total Lewis 162.98508 ( 99.381% of 164) ----------------------------------------------------- Valence non-Lewis 0.83483 ( 0.509% of 164) Rydberg non-Lewis 0.18010 ( 0.110% of 164) ================== ============================ Total non-Lewis 1.01492 ( 0.619% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97664) BD ( 1)Al 1 -Cl 3 ( 17.14%) 0.4140*Al 1 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.61%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 -0.4366 -0.0251 0.0000 0.6953 0.0441 0.0000 0.0000 0.0000 -0.1207 0.0000 0.0000 -0.0828 -0.0681 ( 82.86%) 0.9103*Cl 3 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 0.4299 -0.0096 0.0000 -0.7234 0.0227 0.0000 0.0000 0.0000 -0.0323 0.0000 0.0000 -0.0176 -0.0208 2. (1.97664) BD ( 1)Al 1 -Cl 4 ( 17.14%) 0.4140*Al 1 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.61%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 -0.4366 -0.0251 0.0000 -0.6953 -0.0441 0.0000 0.0000 0.0000 0.1207 0.0000 0.0000 -0.0828 -0.0681 ( 82.86%) 0.9103*Cl 4 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 0.4299 -0.0096 0.0000 0.7234 -0.0227 0.0000 0.0000 0.0000 0.0323 0.0000 0.0000 -0.0176 -0.0208 3. (1.96376) BD ( 1)Al 1 -Br 7 ( 14.13%) 0.3759*Al 1 s( 20.28%)p 3.80( 76.98%)d 0.14( 2.74%) 0.0000 0.0008 -0.4497 -0.0239 -0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 -0.0002 -0.6926 -0.0416 0.0000 -0.1361 0.0000 -0.0820 -0.0466 ( 85.87%) 0.9267*Br 7 s( 19.83%)p 4.03( 79.97%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4452 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.5486 0.0041 0.0000 0.0000 0.0000 -0.0353 0.0000 0.0000 0.0000 -0.0110 0.0001 -0.0258 4. (1.96376) BD ( 1)Al 1 -Br 8 ( 14.13%) 0.3759*Al 1 s( 20.28%)p 3.80( 76.98%)d 0.14( 2.74%) 0.0000 0.0008 -0.4497 -0.0239 -0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 0.0002 0.6926 0.0416 0.0000 0.1361 0.0000 -0.0820 -0.0466 ( 85.87%) 0.9267*Br 8 s( 19.83%)p 4.03( 79.97%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4452 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.5486 -0.0041 0.0000 0.0000 0.0000 0.0353 0.0000 0.0000 0.0000 -0.0110 0.0001 -0.0258 5. (1.97664) BD ( 1)Al 2 -Cl 5 ( 17.14%) 0.4140*Al 2 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.61%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 0.4366 0.0251 0.0000 0.6953 0.0441 0.0000 0.0000 0.0000 0.1207 0.0000 0.0000 -0.0828 -0.0681 ( 82.86%) 0.9103*Cl 5 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 -0.4299 0.0096 0.0000 -0.7234 0.0227 0.0000 0.0000 0.0000 0.0323 0.0000 0.0000 -0.0176 -0.0208 6. (1.97664) BD ( 1)Al 2 -Cl 6 ( 17.14%) 0.4140*Al 2 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.61%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 0.4366 0.0251 0.0000 -0.6953 -0.0441 0.0000 0.0000 0.0000 -0.1207 0.0000 0.0000 -0.0828 -0.0681 ( 82.86%) 0.9103*Cl 6 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 -0.4299 0.0096 0.0000 0.7234 -0.0227 0.0000 0.0000 0.0000 -0.0323 0.0000 0.0000 -0.0176 -0.0208 7. (1.96376) BD ( 1)Al 2 -Br 7 ( 14.13%) 0.3759*Al 2 s( 20.28%)p 3.80( 76.98%)d 0.14( 2.74%) 0.0000 -0.0008 0.4497 0.0239 0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 0.0002 0.6926 0.0416 0.0000 -0.1361 0.0000 0.0820 0.0466 ( 85.87%) 0.9267*Br 7 s( 19.83%)p 4.03( 79.97%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4452 0.0088 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.5486 -0.0041 0.0000 0.0000 0.0000 -0.0353 0.0000 0.0000 0.0000 0.0110 -0.0001 0.0258 8. (1.96376) BD ( 1)Al 2 -Br 8 ( 14.13%) 0.3759*Al 2 s( 20.28%)p 3.80( 76.98%)d 0.14( 2.74%) 0.0000 -0.0008 0.4497 0.0239 0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 -0.0002 -0.6926 -0.0416 0.0000 0.1361 0.0000 0.0820 0.0466 ( 85.87%) 0.9267*Br 8 s( 19.83%)p 4.03( 79.97%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4452 0.0088 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.5486 0.0041 0.0000 0.0000 0.0000 0.0353 0.0000 0.0000 0.0000 0.0110 -0.0001 0.0258 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99959) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 11. (1.99993) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99992) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99959) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 16. (1.99993) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99997) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99992) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)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 20. (1.99978) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99997) 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 22. (1.99995) 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (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 25. (1.99978) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99997) 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 27. (1.99995) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (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 30. (1.99978) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99997) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99995) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (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 34. (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 35. (1.99978) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99997) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99995) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (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 39. (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 40. (1.99992) CR ( 2)Br 7 s(100.00%) 0.0000 1.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99979) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (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 43. (1.99990) CR ( 5)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (2.00000) CR ( 6)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 45. (1.99998) CR ( 7)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 46. (1.99999) 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 47. (1.99995) CR ( 9)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.99999) 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 49. (1.99993) 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 50. (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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.99998) CR (13)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 52. (1.99998) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 53. (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 54. (1.99992) CR ( 2)Br 8 s(100.00%) 0.0000 1.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (1.99979) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (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 57. (1.99990) CR ( 5)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 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (2.00000) 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 59. (1.99998) CR ( 7)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 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 60. (1.99999) 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 61. (1.99995) CR ( 9)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. (1.99999) 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 63. (1.99993) 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 64. (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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. (1.99998) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 66. (1.99998) 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 67. (1.98375) LP ( 1)Cl 3 s( 70.97%)p 0.41( 29.01%)d 0.00( 0.02%) 0.0000 -0.0004 0.8424 0.0004 0.0012 -0.0001 -0.2498 0.0039 0.0002 0.4771 -0.0075 0.0000 0.0000 0.0000 0.0093 0.0000 0.0000 0.0058 0.0065 68. (1.93368) LP ( 2)Cl 3 s( 0.06%)p99.99( 99.88%)d 1.00( 0.06%) 0.0000 0.0000 0.0244 -0.0004 0.0003 0.0000 -0.8670 -0.0093 0.0000 -0.4971 -0.0050 0.0000 0.0000 0.0000 0.0114 0.0000 0.0000 -0.0215 0.0004 69. (1.92637) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 0.0123 -0.0211 0.0000 0.0000 70. (1.98375) LP ( 1)Cl 4 s( 70.97%)p 0.41( 29.01%)d 0.00( 0.02%) 0.0000 -0.0004 0.8424 0.0004 0.0012 -0.0001 -0.2498 0.0039 -0.0002 -0.4771 0.0075 0.0000 0.0000 0.0000 -0.0093 0.0000 0.0000 0.0058 0.0065 71. (1.93368) LP ( 2)Cl 4 s( 0.06%)p99.99( 99.88%)d 1.00( 0.06%) 0.0000 0.0000 0.0244 -0.0004 0.0003 0.0000 -0.8670 -0.0093 0.0000 0.4971 0.0050 0.0000 0.0000 0.0000 -0.0114 0.0000 0.0000 -0.0215 0.0004 72. (1.92637) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 0.0123 0.0211 0.0000 0.0000 73. (1.98375) LP ( 1)Cl 5 s( 70.97%)p 0.41( 29.01%)d 0.00( 0.02%) 0.0000 -0.0004 0.8424 0.0004 0.0012 0.0001 0.2498 -0.0039 0.0002 0.4771 -0.0075 0.0000 0.0000 0.0000 -0.0093 0.0000 0.0000 0.0058 0.0065 74. (1.93368) LP ( 2)Cl 5 s( 0.06%)p99.99( 99.88%)d 1.00( 0.06%) 0.0000 0.0000 0.0244 -0.0004 0.0003 0.0000 0.8670 0.0093 0.0000 -0.4971 -0.0050 0.0000 0.0000 0.0000 -0.0114 0.0000 0.0000 -0.0215 0.0004 75. (1.92637) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 -0.0123 -0.0211 0.0000 0.0000 76. (1.98375) LP ( 1)Cl 6 s( 70.97%)p 0.41( 29.01%)d 0.00( 0.02%) 0.0000 -0.0004 0.8424 0.0004 0.0012 0.0001 0.2498 -0.0039 -0.0002 -0.4771 0.0075 0.0000 0.0000 0.0000 0.0093 0.0000 0.0000 0.0058 0.0065 77. (1.93368) LP ( 2)Cl 6 s( 0.06%)p99.99( 99.88%)d 1.00( 0.06%) 0.0000 0.0000 0.0244 -0.0004 0.0003 0.0000 0.8670 0.0093 0.0000 0.4971 0.0050 0.0000 0.0000 0.0000 0.0114 0.0000 0.0000 -0.0215 0.0004 78. (1.92637) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 -0.0123 0.0211 0.0000 0.0000 79. (1.98127) LP ( 1)Br 7 s( 60.35%)p 0.66( 39.61%)d 0.00( 0.05%) 0.0000 -0.0001 0.0001 0.7768 -0.0083 0.0018 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.6293 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0040 0.0000 -0.0211 80. (1.94466) LP ( 2)Br 7 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9994 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0358 0.0000 0.0000 0.0000 0.0000 81. (1.98127) LP ( 1)Br 8 s( 60.35%)p 0.66( 39.61%)d 0.00( 0.05%) 0.0000 -0.0001 0.0001 0.7768 -0.0083 0.0018 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.6293 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0040 0.0000 -0.0211 82. (1.94466) LP ( 2)Br 8 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9994 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0358 0.0000 0.0000 0.0000 0.0000 83. (0.02419) RY*( 1)Al 1 s( 0.49%)p34.02( 16.56%)d99.99( 82.95%) 0.0000 0.0000 0.0299 0.0630 0.0027 0.0000 -0.1955 0.3570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8599 0.3002 84. (0.02085) RY*( 2)Al 1 s( 0.00%)p 1.00( 31.03%)d 2.22( 68.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1777 -0.5279 0.0000 0.0000 0.0000 0.8305 0.0000 0.0000 0.0000 0.0000 85. (0.02017) RY*( 3)Al 1 s( 0.00%)p 1.00( 19.31%)d 4.18( 80.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1999 0.3913 0.0000 0.8983 0.0000 0.0000 0.0000 86. (0.00899) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 87. (0.00373) RY*( 5)Al 1 s( 10.16%)p 3.27( 33.18%)d 5.58( 56.66%) 0.0000 0.0000 0.0181 0.3180 0.0118 0.0000 -0.0244 0.5755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4729 0.5856 88. (0.00371) RY*( 6)Al 1 s( 0.00%)p 1.00( 71.89%)d 0.39( 28.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0383 0.8470 0.0000 0.0000 0.0000 0.5302 0.0000 0.0000 0.0000 0.0000 89. (0.00216) RY*( 7)Al 1 s( 0.00%)p 1.00( 84.39%)d 0.18( 15.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0225 0.9184 0.0000 -0.3951 0.0000 0.0000 0.0000 90. (0.00197) RY*( 8)Al 1 s( 0.09%)p99.99( 50.28%)d99.99( 49.63%) 0.0000 0.0000 0.0140 0.0247 0.0101 0.0000 -0.0586 -0.7066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0320 0.7038 91. (0.00067) RY*( 9)Al 1 s( 89.37%)p 0.05( 4.05%)d 0.07( 6.58%) 0.0000 0.0000 -0.0118 0.9429 -0.0672 0.0000 -0.0197 -0.2003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0936 -0.2388 92. (0.00001) RY*(10)Al 1 s( 99.87%)p 0.00( 0.02%)d 0.00( 0.11%) 93. (0.02419) RY*( 1)Al 2 s( 0.49%)p34.02( 16.56%)d99.99( 82.95%) 0.0000 0.0000 0.0299 0.0630 0.0027 0.0000 0.1955 -0.3570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8599 0.3002 94. (0.02085) RY*( 2)Al 2 s( 0.00%)p 1.00( 31.03%)d 2.22( 68.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1777 0.5279 0.0000 0.0000 0.0000 0.8305 0.0000 0.0000 0.0000 0.0000 95. (0.02017) RY*( 3)Al 2 s( 0.00%)p 1.00( 19.31%)d 4.18( 80.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1999 -0.3913 0.0000 0.8983 0.0000 0.0000 0.0000 96. (0.00899) RY*( 4)Al 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 97. (0.00373) RY*( 5)Al 2 s( 10.16%)p 3.27( 33.18%)d 5.58( 56.66%) 0.0000 0.0000 0.0181 0.3180 0.0118 0.0000 0.0244 -0.5755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4729 0.5856 98. (0.00371) RY*( 6)Al 2 s( 0.00%)p 1.00( 71.89%)d 0.39( 28.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0383 0.8470 0.0000 0.0000 0.0000 -0.5302 0.0000 0.0000 0.0000 0.0000 99. (0.00216) RY*( 7)Al 2 s( 0.00%)p 1.00( 84.39%)d 0.18( 15.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0225 0.9184 0.0000 0.3951 0.0000 0.0000 0.0000 100. (0.00197) RY*( 8)Al 2 s( 0.09%)p99.99( 50.28%)d99.99( 49.63%) 0.0000 0.0000 0.0140 0.0247 0.0101 0.0000 0.0586 0.7066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0320 0.7038 101. (0.00067) RY*( 9)Al 2 s( 89.37%)p 0.05( 4.05%)d 0.07( 6.58%) 0.0000 0.0000 -0.0118 0.9429 -0.0672 0.0000 0.0197 0.2003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0936 -0.2388 102. (0.00001) RY*(10)Al 2 s( 99.87%)p 0.00( 0.02%)d 0.00( 0.11%) 103. (0.00022) RY*( 1)Cl 3 s( 59.09%)p 0.29( 17.31%)d 0.40( 23.60%) 0.0000 0.0000 0.0008 0.7684 -0.0218 0.0000 -0.0101 0.3902 0.0000 -0.0116 -0.1436 0.0000 0.0000 0.0000 -0.3254 0.0000 0.0000 0.3532 0.0736 104. (0.00014) RY*( 2)Cl 3 s( 6.81%)p 2.73( 18.55%)d10.97( 74.64%) 0.0000 0.0000 -0.0041 0.2598 -0.0236 0.0000 0.0058 0.4175 0.0000 0.0191 0.1038 0.0000 0.0000 0.0000 0.1220 0.0000 0.0000 -0.8267 -0.2194 105. (0.00011) RY*( 3)Cl 3 s( 0.00%)p 1.00( 1.38%)d71.59( 98.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0226 0.1152 0.0000 -0.6296 0.7680 0.0000 0.0000 106. (0.00011) RY*( 4)Cl 3 s( 0.95%)p50.74( 48.01%)d53.96( 51.05%) 0.0000 0.0000 0.0118 0.0680 0.0685 0.0000 0.0311 0.0904 0.0000 -0.0330 -0.6854 0.0000 0.0000 0.0000 0.6216 0.0000 0.0000 -0.0232 0.3515 107. (0.00006) RY*( 5)Cl 3 s( 0.00%)p 1.00( 90.92%)d 0.10( 9.08%) 108. (0.00003) RY*( 6)Cl 3 s( 11.88%)p 5.52( 65.54%)d 1.90( 22.57%) 109. (0.00001) RY*( 7)Cl 3 s( 0.00%)p 1.00( 7.76%)d11.89( 92.24%) 110. (0.00001) RY*( 8)Cl 3 s( 22.88%)p 1.66( 38.03%)d 1.71( 39.09%) 111. (0.00000) RY*( 9)Cl 3 s( 96.80%)p 0.03( 2.72%)d 0.00( 0.48%) 112. (0.00000) RY*(10)Cl 3 s( 1.61%)p 6.25( 10.08%)d54.75( 88.31%) 113. (0.00022) RY*( 1)Cl 4 s( 59.09%)p 0.29( 17.31%)d 0.40( 23.60%) 0.0000 0.0000 0.0008 0.7684 -0.0218 0.0000 -0.0101 0.3902 0.0000 0.0116 0.1436 0.0000 0.0000 0.0000 0.3254 0.0000 0.0000 0.3532 0.0736 114. (0.00014) RY*( 2)Cl 4 s( 6.81%)p 2.73( 18.55%)d10.97( 74.64%) 0.0000 0.0000 -0.0041 0.2598 -0.0236 0.0000 0.0058 0.4175 0.0000 -0.0191 -0.1038 0.0000 0.0000 0.0000 -0.1220 0.0000 0.0000 -0.8267 -0.2194 115. (0.00011) RY*( 3)Cl 4 s( 0.00%)p 1.00( 1.38%)d71.59( 98.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.1152 0.0000 0.6296 0.7680 0.0000 0.0000 116. (0.00011) RY*( 4)Cl 4 s( 0.95%)p50.74( 48.01%)d53.96( 51.05%) 0.0000 0.0000 0.0118 0.0680 0.0685 0.0000 0.0311 0.0904 0.0000 0.0330 0.6854 0.0000 0.0000 0.0000 -0.6216 0.0000 0.0000 -0.0232 0.3515 117. (0.00006) RY*( 5)Cl 4 s( 0.00%)p 1.00( 90.92%)d 0.10( 9.08%) 118. (0.00003) RY*( 6)Cl 4 s( 11.88%)p 5.52( 65.54%)d 1.90( 22.57%) 119. (0.00001) RY*( 7)Cl 4 s( 0.00%)p 1.00( 7.76%)d11.89( 92.24%) 120. (0.00001) RY*( 8)Cl 4 s( 22.88%)p 1.66( 38.03%)d 1.71( 39.09%) 121. (0.00000) RY*( 9)Cl 4 s( 96.80%)p 0.03( 2.72%)d 0.00( 0.48%) 122. (0.00000) RY*(10)Cl 4 s( 1.61%)p 6.25( 10.08%)d54.75( 88.31%) 123. (0.00022) RY*( 1)Cl 5 s( 59.09%)p 0.29( 17.31%)d 0.40( 23.60%) 0.0000 0.0000 0.0008 0.7684 -0.0218 0.0000 0.0101 -0.3902 0.0000 -0.0116 -0.1436 0.0000 0.0000 0.0000 0.3254 0.0000 0.0000 0.3532 0.0736 124. (0.00014) RY*( 2)Cl 5 s( 6.81%)p 2.73( 18.55%)d10.97( 74.64%) 0.0000 0.0000 -0.0041 0.2598 -0.0236 0.0000 -0.0058 -0.4175 0.0000 0.0191 0.1038 0.0000 0.0000 0.0000 -0.1220 0.0000 0.0000 -0.8267 -0.2194 125. (0.00011) RY*( 3)Cl 5 s( 0.00%)p 1.00( 1.38%)d71.59( 98.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0226 0.1152 0.0000 0.6296 0.7680 0.0000 0.0000 126. (0.00011) RY*( 4)Cl 5 s( 0.95%)p50.74( 48.01%)d53.96( 51.05%) 0.0000 0.0000 0.0118 0.0680 0.0685 0.0000 -0.0311 -0.0904 0.0000 -0.0330 -0.6854 0.0000 0.0000 0.0000 -0.6216 0.0000 0.0000 -0.0232 0.3515 127. (0.00006) RY*( 5)Cl 5 s( 0.00%)p 1.00( 90.92%)d 0.10( 9.08%) 128. (0.00003) RY*( 6)Cl 5 s( 11.88%)p 5.52( 65.54%)d 1.90( 22.57%) 129. (0.00001) RY*( 7)Cl 5 s( 0.00%)p 1.00( 7.76%)d11.89( 92.24%) 130. (0.00001) RY*( 8)Cl 5 s( 22.88%)p 1.66( 38.03%)d 1.71( 39.09%) 131. (0.00000) RY*( 9)Cl 5 s( 96.80%)p 0.03( 2.72%)d 0.00( 0.48%) 132. (0.00000) RY*(10)Cl 5 s( 1.61%)p 6.25( 10.08%)d54.75( 88.31%) 133. (0.00022) RY*( 1)Cl 6 s( 59.09%)p 0.29( 17.31%)d 0.40( 23.60%) 0.0000 0.0000 0.0008 0.7684 -0.0218 0.0000 0.0101 -0.3902 0.0000 0.0116 0.1436 0.0000 0.0000 0.0000 -0.3254 0.0000 0.0000 0.3532 0.0736 134. (0.00014) RY*( 2)Cl 6 s( 6.81%)p 2.73( 18.55%)d10.97( 74.64%) 0.0000 0.0000 -0.0041 0.2598 -0.0236 0.0000 -0.0058 -0.4175 0.0000 -0.0191 -0.1038 0.0000 0.0000 0.0000 0.1220 0.0000 0.0000 -0.8267 -0.2194 135. (0.00011) RY*( 3)Cl 6 s( 0.00%)p 1.00( 1.38%)d71.59( 98.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.1152 0.0000 -0.6296 0.7680 0.0000 0.0000 136. (0.00011) RY*( 4)Cl 6 s( 0.95%)p50.74( 48.01%)d53.96( 51.05%) 0.0000 0.0000 0.0118 0.0680 0.0685 0.0000 -0.0311 -0.0904 0.0000 0.0330 0.6854 0.0000 0.0000 0.0000 0.6216 0.0000 0.0000 -0.0232 0.3515 137. (0.00006) RY*( 5)Cl 6 s( 0.00%)p 1.00( 90.92%)d 0.10( 9.08%) 138. (0.00003) RY*( 6)Cl 6 s( 11.88%)p 5.52( 65.54%)d 1.90( 22.57%) 139. (0.00001) RY*( 7)Cl 6 s( 0.00%)p 1.00( 7.76%)d11.89( 92.24%) 140. (0.00001) RY*( 8)Cl 6 s( 22.88%)p 1.66( 38.03%)d 1.71( 39.09%) 141. (0.00000) RY*( 9)Cl 6 s( 96.80%)p 0.03( 2.72%)d 0.00( 0.48%) 142. (0.00000) RY*(10)Cl 6 s( 1.61%)p 6.25( 10.08%)d54.75( 88.31%) 143. (0.00050) RY*( 1)Br 7 s( 1.93%)p 0.11( 0.22%)d50.83( 97.85%) 0.0000 0.0000 0.0000 -0.0016 -0.0804 0.1070 -0.0359 -0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0305 0.0357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5584 0.0000 -0.8165 144. (0.00043) RY*( 2)Br 7 s( 0.00%)p 1.00( 17.74%)d 4.64( 82.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0458 0.4187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 145. (0.00042) RY*( 3)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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 146. (0.00034) RY*( 4)Br 7 s( 78.36%)p 0.06( 4.62%)d 0.22( 17.02%) 0.0000 0.0000 0.0000 -0.0065 0.8229 0.3252 0.0251 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0221 0.2139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3543 0.0000 0.2113 147. (0.00022) RY*( 5)Br 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0355 -0.0504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 0.0000 0.0000 0.0000 0.0000 148. (0.00018) RY*( 6)Br 7 s( 12.40%)p 3.75( 46.55%)d 3.31( 41.05%) 0.0000 0.0000 0.0000 0.0108 0.0060 0.3516 -0.0167 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0232 0.6819 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5621 0.0000 -0.3075 149. (0.00006) RY*( 7)Br 7 s( 0.00%)p 1.00( 82.50%)d 0.21( 17.50%) 150. (0.00002) RY*( 8)Br 7 s( 31.06%)p 0.84( 26.09%)d 1.38( 42.85%) 151. (0.00003) RY*( 9)Br 7 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 152. (0.00001) RY*(10)Br 7 s( 76.51%)p 0.29( 22.50%)d 0.01( 1.00%) 153. (0.00000) RY*(11)Br 7 s( 99.75%)p 0.00( 0.23%)d 0.00( 0.02%) 154. (0.00000) RY*(12)Br 7 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 155. (0.00050) RY*( 1)Br 8 s( 1.93%)p 0.11( 0.22%)d50.83( 97.85%) 0.0000 0.0000 0.0000 -0.0016 -0.0804 0.1070 -0.0359 -0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0305 -0.0357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5584 0.0000 -0.8165 156. (0.00043) RY*( 2)Br 8 s( 0.00%)p 1.00( 17.74%)d 4.64( 82.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0458 -0.4187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 157. (0.00042) RY*( 3)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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 158. (0.00034) RY*( 4)Br 8 s( 78.36%)p 0.06( 4.62%)d 0.22( 17.02%) 0.0000 0.0000 0.0000 -0.0065 0.8229 0.3252 0.0251 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0221 -0.2139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3543 0.0000 0.2113 159. (0.00022) RY*( 5)Br 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0355 0.0504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 0.0000 0.0000 0.0000 0.0000 160. (0.00018) RY*( 6)Br 8 s( 12.40%)p 3.75( 46.55%)d 3.31( 41.05%) 0.0000 0.0000 0.0000 0.0108 0.0060 0.3516 -0.0167 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0232 -0.6819 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5621 0.0000 -0.3075 161. (0.00006) RY*( 7)Br 8 s( 0.00%)p 1.00( 82.50%)d 0.21( 17.50%) 162. (0.00002) RY*( 8)Br 8 s( 31.06%)p 0.84( 26.09%)d 1.38( 42.85%) 163. (0.00003) RY*( 9)Br 8 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 164. (0.00001) RY*(10)Br 8 s( 76.51%)p 0.29( 22.50%)d 0.01( 1.00%) 165. (0.00000) RY*(11)Br 8 s( 99.75%)p 0.00( 0.23%)d 0.00( 0.02%) 166. (0.00000) RY*(12)Br 8 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 167. (0.08063) BD*( 1)Al 1 -Cl 3 ( 82.86%) 0.9103*Al 1 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.61%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 -0.4366 -0.0251 0.0000 0.6953 0.0441 0.0000 0.0000 0.0000 -0.1207 0.0000 0.0000 -0.0828 -0.0681 ( 17.14%) -0.4140*Cl 3 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 0.4299 -0.0096 0.0000 -0.7234 0.0227 0.0000 0.0000 0.0000 -0.0323 0.0000 0.0000 -0.0176 -0.0208 168. (0.08063) BD*( 1)Al 1 -Cl 4 ( 82.86%) 0.9103*Al 1 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.61%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 -0.4366 -0.0251 0.0000 -0.6953 -0.0441 0.0000 0.0000 0.0000 0.1207 0.0000 0.0000 -0.0828 -0.0681 ( 17.14%) -0.4140*Cl 4 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 0.4299 -0.0096 0.0000 0.7234 -0.0227 0.0000 0.0000 0.0000 0.0323 0.0000 0.0000 -0.0176 -0.0208 169. (0.12808) BD*( 1)Al 1 -Br 7 ( 85.87%) 0.9267*Al 1 s( 20.28%)p 3.80( 76.98%)d 0.14( 2.74%) 0.0000 0.0008 -0.4497 -0.0239 -0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 -0.0002 -0.6926 -0.0416 0.0000 -0.1361 0.0000 -0.0820 -0.0466 ( 14.13%) -0.3759*Br 7 s( 19.83%)p 4.03( 79.97%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4452 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.5486 0.0041 0.0000 0.0000 0.0000 -0.0353 0.0000 0.0000 0.0000 -0.0110 0.0001 -0.0258 170. (0.12808) BD*( 1)Al 1 -Br 8 ( 85.87%) 0.9267*Al 1 s( 20.28%)p 3.80( 76.98%)d 0.14( 2.74%) 0.0000 0.0008 -0.4497 -0.0239 -0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 0.0002 0.6926 0.0416 0.0000 0.1361 0.0000 -0.0820 -0.0466 ( 14.13%) -0.3759*Br 8 s( 19.83%)p 4.03( 79.97%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4452 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.5486 -0.0041 0.0000 0.0000 0.0000 0.0353 0.0000 0.0000 0.0000 -0.0110 0.0001 -0.0258 171. (0.08063) BD*( 1)Al 2 -Cl 5 ( 82.86%) 0.9103*Al 2 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.61%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 0.4366 0.0251 0.0000 0.6953 0.0441 0.0000 0.0000 0.0000 0.1207 0.0000 0.0000 -0.0828 -0.0681 ( 17.14%) -0.4140*Cl 5 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 -0.4299 0.0096 0.0000 -0.7234 0.0227 0.0000 0.0000 0.0000 0.0323 0.0000 0.0000 -0.0176 -0.0208 172. (0.08063) BD*( 1)Al 2 -Cl 6 ( 82.86%) 0.9103*Al 2 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.61%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 0.4366 0.0251 0.0000 -0.6953 -0.0441 0.0000 0.0000 0.0000 -0.1207 0.0000 0.0000 -0.0828 -0.0681 ( 17.14%) -0.4140*Cl 6 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 -0.4299 0.0096 0.0000 0.7234 -0.0227 0.0000 0.0000 0.0000 -0.0323 0.0000 0.0000 -0.0176 -0.0208 173. (0.12808) BD*( 1)Al 2 -Br 7 ( 85.87%) 0.9267*Al 2 s( 20.28%)p 3.80( 76.98%)d 0.14( 2.74%) 0.0000 -0.0008 0.4497 0.0239 0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 0.0002 0.6926 0.0416 0.0000 -0.1361 0.0000 0.0820 0.0466 ( 14.13%) -0.3759*Br 7 s( 19.83%)p 4.03( 79.97%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4452 0.0088 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.5486 -0.0041 0.0000 0.0000 0.0000 -0.0353 0.0000 0.0000 0.0000 0.0110 -0.0001 0.0258 174. (0.12808) BD*( 1)Al 2 -Br 8 ( 85.87%) 0.9267*Al 2 s( 20.28%)p 3.80( 76.98%)d 0.14( 2.74%) 0.0000 -0.0008 0.4497 0.0239 0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 -0.0002 -0.6926 -0.0416 0.0000 0.1361 0.0000 0.0820 0.0466 ( 14.13%) -0.3759*Br 8 s( 19.83%)p 4.03( 79.97%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4452 0.0088 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.5486 0.0041 0.0000 0.0000 0.0000 0.0353 0.0000 0.0000 0.0000 0.0110 -0.0001 0.0258 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 3 90.0 119.9 90.0 122.0 2.1 90.0 301.0 1.1 2. BD ( 1)Al 1 -Cl 4 90.0 240.1 90.0 238.0 2.1 90.0 59.0 1.1 3. BD ( 1)Al 1 -Br 7 44.0 0.0 36.9 0.0 7.1 128.1 180.0 7.9 4. BD ( 1)Al 1 -Br 8 136.0 0.0 143.1 0.0 7.1 51.9 180.0 7.9 5. BD ( 1)Al 2 -Cl 5 90.0 60.1 90.0 58.0 2.1 90.0 239.0 1.1 6. BD ( 1)Al 2 -Cl 6 90.0 299.9 90.0 302.0 2.1 90.0 121.0 1.1 7. BD ( 1)Al 2 -Br 7 44.0 180.0 36.9 180.0 7.1 128.1 0.0 7.9 8. BD ( 1)Al 2 -Br 8 136.0 180.0 143.1 180.0 7.1 51.9 0.0 7.9 67. LP ( 1)Cl 3 -- -- 90.0 117.6 -- -- -- -- 68. LP ( 2)Cl 3 -- -- 90.0 209.8 -- -- -- -- 69. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 70. LP ( 1)Cl 4 -- -- 90.0 242.4 -- -- -- -- 71. LP ( 2)Cl 4 -- -- 90.0 150.2 -- -- -- -- 72. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 73. LP ( 1)Cl 5 -- -- 90.0 62.4 -- -- -- -- 74. LP ( 2)Cl 5 -- -- 90.0 330.2 -- -- -- -- 75. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 76. LP ( 1)Cl 6 -- -- 90.0 297.6 -- -- -- -- 77. LP ( 2)Cl 6 -- -- 90.0 29.8 -- -- -- -- 78. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 79. LP ( 1)Br 7 -- -- 0.0 0.0 -- -- -- -- 80. LP ( 2)Br 7 -- -- 90.0 90.0 -- -- -- -- 81. LP ( 1)Br 8 -- -- 180.0 0.0 -- -- -- -- 82. LP ( 2)Br 8 -- -- 90.0 90.0 -- -- -- -- 169. BD*( 1)Al 1 -Br 7 44.0 0.0 36.9 0.0 7.1 128.1 180.0 7.9 170. BD*( 1)Al 1 -Br 8 136.0 0.0 143.1 0.0 7.1 51.9 180.0 7.9 173. BD*( 1)Al 2 -Br 7 44.0 180.0 36.9 180.0 7.1 128.1 0.0 7.9 174. BD*( 1)Al 2 -Br 8 136.0 180.0 143.1 180.0 7.1 51.9 0.0 7.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 3 / 84. RY*( 2)Al 1 0.87 1.13 0.028 1. BD ( 1)Al 1 -Cl 3 /168. BD*( 1)Al 1 -Cl 4 0.94 0.83 0.025 1. BD ( 1)Al 1 -Cl 3 /169. BD*( 1)Al 1 -Br 7 1.71 0.74 0.033 1. BD ( 1)Al 1 -Cl 3 /170. BD*( 1)Al 1 -Br 8 1.71 0.74 0.033 2. BD ( 1)Al 1 -Cl 4 / 84. RY*( 2)Al 1 0.87 1.13 0.028 2. BD ( 1)Al 1 -Cl 4 /167. BD*( 1)Al 1 -Cl 3 0.94 0.83 0.025 2. BD ( 1)Al 1 -Cl 4 /169. BD*( 1)Al 1 -Br 7 1.71 0.74 0.033 2. BD ( 1)Al 1 -Cl 4 /170. BD*( 1)Al 1 -Br 8 1.71 0.74 0.033 3. BD ( 1)Al 1 -Br 7 / 85. RY*( 3)Al 1 0.59 1.01 0.022 3. BD ( 1)Al 1 -Br 7 / 99. RY*( 7)Al 2 0.50 0.84 0.019 3. BD ( 1)Al 1 -Br 7 /167. BD*( 1)Al 1 -Cl 3 1.30 0.74 0.028 3. BD ( 1)Al 1 -Br 7 /168. BD*( 1)Al 1 -Cl 4 1.30 0.74 0.028 3. BD ( 1)Al 1 -Br 7 /170. BD*( 1)Al 1 -Br 8 2.66 0.65 0.038 3. BD ( 1)Al 1 -Br 7 /171. BD*( 1)Al 2 -Cl 5 0.69 0.74 0.020 3. BD ( 1)Al 1 -Br 7 /172. BD*( 1)Al 2 -Cl 6 0.69 0.74 0.020 3. BD ( 1)Al 1 -Br 7 /173. BD*( 1)Al 2 -Br 7 0.69 0.65 0.019 3. BD ( 1)Al 1 -Br 7 /174. BD*( 1)Al 2 -Br 8 2.19 0.65 0.034 4. BD ( 1)Al 1 -Br 8 / 85. RY*( 3)Al 1 0.59 1.01 0.022 4. BD ( 1)Al 1 -Br 8 / 99. RY*( 7)Al 2 0.50 0.84 0.019 4. BD ( 1)Al 1 -Br 8 /167. BD*( 1)Al 1 -Cl 3 1.30 0.74 0.028 4. BD ( 1)Al 1 -Br 8 /168. BD*( 1)Al 1 -Cl 4 1.30 0.74 0.028 4. BD ( 1)Al 1 -Br 8 /169. BD*( 1)Al 1 -Br 7 2.66 0.65 0.038 4. BD ( 1)Al 1 -Br 8 /171. BD*( 1)Al 2 -Cl 5 0.69 0.74 0.020 4. BD ( 1)Al 1 -Br 8 /172. BD*( 1)Al 2 -Cl 6 0.69 0.74 0.020 4. BD ( 1)Al 1 -Br 8 /173. BD*( 1)Al 2 -Br 7 2.19 0.65 0.034 4. BD ( 1)Al 1 -Br 8 /174. BD*( 1)Al 2 -Br 8 0.69 0.65 0.019 5. BD ( 1)Al 2 -Cl 5 / 94. RY*( 2)Al 2 0.87 1.13 0.028 5. BD ( 1)Al 2 -Cl 5 /172. BD*( 1)Al 2 -Cl 6 0.94 0.83 0.025 5. BD ( 1)Al 2 -Cl 5 /173. BD*( 1)Al 2 -Br 7 1.71 0.74 0.033 5. BD ( 1)Al 2 -Cl 5 /174. BD*( 1)Al 2 -Br 8 1.71 0.74 0.033 6. BD ( 1)Al 2 -Cl 6 / 94. RY*( 2)Al 2 0.87 1.13 0.028 6. BD ( 1)Al 2 -Cl 6 /171. BD*( 1)Al 2 -Cl 5 0.94 0.83 0.025 6. BD ( 1)Al 2 -Cl 6 /173. BD*( 1)Al 2 -Br 7 1.71 0.74 0.033 6. BD ( 1)Al 2 -Cl 6 /174. BD*( 1)Al 2 -Br 8 1.71 0.74 0.033 7. BD ( 1)Al 2 -Br 7 / 89. RY*( 7)Al 1 0.50 0.84 0.019 7. BD ( 1)Al 2 -Br 7 / 95. RY*( 3)Al 2 0.59 1.01 0.022 7. BD ( 1)Al 2 -Br 7 /167. BD*( 1)Al 1 -Cl 3 0.69 0.74 0.020 7. BD ( 1)Al 2 -Br 7 /168. BD*( 1)Al 1 -Cl 4 0.69 0.74 0.020 7. BD ( 1)Al 2 -Br 7 /169. BD*( 1)Al 1 -Br 7 0.69 0.65 0.019 7. BD ( 1)Al 2 -Br 7 /170. BD*( 1)Al 1 -Br 8 2.19 0.65 0.034 7. BD ( 1)Al 2 -Br 7 /171. BD*( 1)Al 2 -Cl 5 1.30 0.74 0.028 7. BD ( 1)Al 2 -Br 7 /172. BD*( 1)Al 2 -Cl 6 1.30 0.74 0.028 7. BD ( 1)Al 2 -Br 7 /174. BD*( 1)Al 2 -Br 8 2.66 0.65 0.038 8. BD ( 1)Al 2 -Br 8 / 89. RY*( 7)Al 1 0.50 0.84 0.019 8. BD ( 1)Al 2 -Br 8 / 95. RY*( 3)Al 2 0.59 1.01 0.022 8. BD ( 1)Al 2 -Br 8 /167. BD*( 1)Al 1 -Cl 3 0.69 0.74 0.020 8. BD ( 1)Al 2 -Br 8 /168. BD*( 1)Al 1 -Cl 4 0.69 0.74 0.020 8. BD ( 1)Al 2 -Br 8 /169. BD*( 1)Al 1 -Br 7 2.19 0.65 0.034 8. BD ( 1)Al 2 -Br 8 /170. BD*( 1)Al 1 -Br 8 0.69 0.65 0.019 8. BD ( 1)Al 2 -Br 8 /171. BD*( 1)Al 2 -Cl 5 1.30 0.74 0.028 8. BD ( 1)Al 2 -Br 8 /172. BD*( 1)Al 2 -Cl 6 1.30 0.74 0.028 8. BD ( 1)Al 2 -Br 8 /173. BD*( 1)Al 2 -Br 7 2.66 0.65 0.038 10. CR ( 2)Al 1 /173. BD*( 1)Al 2 -Br 7 0.65 4.93 0.052 10. CR ( 2)Al 1 /174. BD*( 1)Al 2 -Br 8 0.65 4.93 0.052 15. CR ( 2)Al 2 /169. BD*( 1)Al 1 -Br 7 0.65 4.93 0.052 15. CR ( 2)Al 2 /170. BD*( 1)Al 1 -Br 8 0.65 4.93 0.052 20. CR ( 2)Cl 3 / 83. RY*( 1)Al 1 0.63 10.60 0.074 20. CR ( 2)Cl 3 / 84. RY*( 2)Al 1 1.71 10.60 0.121 20. CR ( 2)Cl 3 / 88. RY*( 6)Al 1 0.54 10.44 0.067 25. CR ( 2)Cl 4 / 83. RY*( 1)Al 1 0.63 10.60 0.074 25. CR ( 2)Cl 4 / 84. RY*( 2)Al 1 1.71 10.60 0.121 25. CR ( 2)Cl 4 / 88. RY*( 6)Al 1 0.54 10.44 0.067 30. CR ( 2)Cl 5 / 93. RY*( 1)Al 2 0.63 10.60 0.074 30. CR ( 2)Cl 5 / 94. RY*( 2)Al 2 1.71 10.60 0.121 30. CR ( 2)Cl 5 / 98. RY*( 6)Al 2 0.54 10.44 0.067 35. CR ( 2)Cl 6 / 93. RY*( 1)Al 2 0.63 10.60 0.074 35. CR ( 2)Cl 6 / 94. RY*( 2)Al 2 1.71 10.60 0.121 35. CR ( 2)Cl 6 / 98. RY*( 6)Al 2 0.54 10.44 0.067 40. CR ( 2)Br 7 / 83. RY*( 1)Al 1 0.59 68.58 0.181 40. CR ( 2)Br 7 / 85. RY*( 3)Al 1 1.34 68.55 0.272 40. CR ( 2)Br 7 / 93. RY*( 1)Al 2 0.59 68.58 0.181 40. CR ( 2)Br 7 / 95. RY*( 3)Al 2 1.34 68.55 0.272 54. CR ( 2)Br 8 / 83. RY*( 1)Al 1 0.59 68.58 0.181 54. CR ( 2)Br 8 / 85. RY*( 3)Al 1 1.34 68.55 0.272 54. CR ( 2)Br 8 / 93. RY*( 1)Al 2 0.59 68.58 0.181 54. CR ( 2)Br 8 / 95. RY*( 3)Al 2 1.34 68.55 0.272 67. LP ( 1)Cl 3 / 83. RY*( 1)Al 1 0.76 1.30 0.028 67. LP ( 1)Cl 3 / 84. RY*( 2)Al 1 1.95 1.29 0.045 67. LP ( 1)Cl 3 / 88. RY*( 6)Al 1 0.90 1.14 0.029 67. LP ( 1)Cl 3 /168. BD*( 1)Al 1 -Cl 4 0.96 1.00 0.028 68. LP ( 2)Cl 3 / 83. RY*( 1)Al 1 2.14 0.75 0.036 68. LP ( 2)Cl 3 / 84. RY*( 2)Al 1 0.50 0.75 0.018 68. LP ( 2)Cl 3 / 87. RY*( 5)Al 1 0.53 0.64 0.017 68. LP ( 2)Cl 3 /168. BD*( 1)Al 1 -Cl 4 6.29 0.45 0.048 68. LP ( 2)Cl 3 /169. BD*( 1)Al 1 -Br 7 2.84 0.36 0.029 68. LP ( 2)Cl 3 /170. BD*( 1)Al 1 -Br 8 2.84 0.36 0.029 69. LP ( 3)Cl 3 / 85. RY*( 3)Al 1 1.23 0.72 0.027 69. LP ( 3)Cl 3 / 86. RY*( 4)Al 1 1.74 0.76 0.033 69. LP ( 3)Cl 3 /169. BD*( 1)Al 1 -Br 7 6.38 0.36 0.043 69. LP ( 3)Cl 3 /170. BD*( 1)Al 1 -Br 8 6.38 0.36 0.043 70. LP ( 1)Cl 4 / 83. RY*( 1)Al 1 0.76 1.30 0.028 70. LP ( 1)Cl 4 / 84. RY*( 2)Al 1 1.95 1.29 0.045 70. LP ( 1)Cl 4 / 88. RY*( 6)Al 1 0.90 1.14 0.029 70. LP ( 1)Cl 4 /167. BD*( 1)Al 1 -Cl 3 0.96 1.00 0.028 71. LP ( 2)Cl 4 / 83. RY*( 1)Al 1 2.14 0.75 0.036 71. LP ( 2)Cl 4 / 84. RY*( 2)Al 1 0.50 0.75 0.018 71. LP ( 2)Cl 4 / 87. RY*( 5)Al 1 0.53 0.64 0.017 71. LP ( 2)Cl 4 /167. BD*( 1)Al 1 -Cl 3 6.29 0.45 0.048 71. LP ( 2)Cl 4 /169. BD*( 1)Al 1 -Br 7 2.84 0.36 0.029 71. LP ( 2)Cl 4 /170. BD*( 1)Al 1 -Br 8 2.84 0.36 0.029 72. LP ( 3)Cl 4 / 85. RY*( 3)Al 1 1.23 0.72 0.027 72. LP ( 3)Cl 4 / 86. RY*( 4)Al 1 1.74 0.76 0.033 72. LP ( 3)Cl 4 /169. BD*( 1)Al 1 -Br 7 6.38 0.36 0.043 72. LP ( 3)Cl 4 /170. BD*( 1)Al 1 -Br 8 6.38 0.36 0.043 73. LP ( 1)Cl 5 / 93. RY*( 1)Al 2 0.76 1.30 0.028 73. LP ( 1)Cl 5 / 94. RY*( 2)Al 2 1.95 1.29 0.045 73. LP ( 1)Cl 5 / 98. RY*( 6)Al 2 0.90 1.14 0.029 73. LP ( 1)Cl 5 /172. BD*( 1)Al 2 -Cl 6 0.96 1.00 0.028 74. LP ( 2)Cl 5 / 93. RY*( 1)Al 2 2.14 0.75 0.036 74. LP ( 2)Cl 5 / 94. RY*( 2)Al 2 0.50 0.75 0.018 74. LP ( 2)Cl 5 / 97. RY*( 5)Al 2 0.53 0.64 0.017 74. LP ( 2)Cl 5 /172. BD*( 1)Al 2 -Cl 6 6.29 0.45 0.048 74. LP ( 2)Cl 5 /173. BD*( 1)Al 2 -Br 7 2.84 0.36 0.029 74. LP ( 2)Cl 5 /174. BD*( 1)Al 2 -Br 8 2.84 0.36 0.029 75. LP ( 3)Cl 5 / 95. RY*( 3)Al 2 1.23 0.72 0.027 75. LP ( 3)Cl 5 / 96. RY*( 4)Al 2 1.74 0.76 0.033 75. LP ( 3)Cl 5 /173. BD*( 1)Al 2 -Br 7 6.38 0.36 0.043 75. LP ( 3)Cl 5 /174. BD*( 1)Al 2 -Br 8 6.38 0.36 0.043 76. LP ( 1)Cl 6 / 93. RY*( 1)Al 2 0.76 1.30 0.028 76. LP ( 1)Cl 6 / 94. RY*( 2)Al 2 1.95 1.29 0.045 76. LP ( 1)Cl 6 / 98. RY*( 6)Al 2 0.90 1.14 0.029 76. LP ( 1)Cl 6 /171. BD*( 1)Al 2 -Cl 5 0.96 1.00 0.028 77. LP ( 2)Cl 6 / 93. RY*( 1)Al 2 2.14 0.75 0.036 77. LP ( 2)Cl 6 / 94. RY*( 2)Al 2 0.50 0.75 0.018 77. LP ( 2)Cl 6 / 97. RY*( 5)Al 2 0.53 0.64 0.017 77. LP ( 2)Cl 6 /171. BD*( 1)Al 2 -Cl 5 6.29 0.45 0.048 77. LP ( 2)Cl 6 /173. BD*( 1)Al 2 -Br 7 2.84 0.36 0.029 77. LP ( 2)Cl 6 /174. BD*( 1)Al 2 -Br 8 2.84 0.36 0.029 78. LP ( 3)Cl 6 / 95. RY*( 3)Al 2 1.23 0.72 0.027 78. LP ( 3)Cl 6 / 96. RY*( 4)Al 2 1.74 0.76 0.033 78. LP ( 3)Cl 6 /173. BD*( 1)Al 2 -Br 7 6.38 0.36 0.043 78. LP ( 3)Cl 6 /174. BD*( 1)Al 2 -Br 8 6.38 0.36 0.043 79. LP ( 1)Br 7 / 83. RY*( 1)Al 1 0.65 1.29 0.026 79. LP ( 1)Br 7 / 85. RY*( 3)Al 1 1.37 1.26 0.037 79. LP ( 1)Br 7 / 89. RY*( 7)Al 1 0.53 1.08 0.022 79. LP ( 1)Br 7 / 93. RY*( 1)Al 2 0.65 1.29 0.026 79. LP ( 1)Br 7 / 95. RY*( 3)Al 2 1.37 1.26 0.037 79. LP ( 1)Br 7 / 99. RY*( 7)Al 2 0.53 1.08 0.022 80. LP ( 2)Br 7 /167. BD*( 1)Al 1 -Cl 3 2.99 0.47 0.034 80. LP ( 2)Br 7 /168. BD*( 1)Al 1 -Cl 4 2.99 0.47 0.034 80. LP ( 2)Br 7 /171. BD*( 1)Al 2 -Cl 5 2.99 0.47 0.034 80. LP ( 2)Br 7 /172. BD*( 1)Al 2 -Cl 6 2.99 0.47 0.034 81. LP ( 1)Br 8 / 83. RY*( 1)Al 1 0.65 1.29 0.026 81. LP ( 1)Br 8 / 85. RY*( 3)Al 1 1.37 1.26 0.037 81. LP ( 1)Br 8 / 89. RY*( 7)Al 1 0.53 1.08 0.022 81. LP ( 1)Br 8 / 93. RY*( 1)Al 2 0.65 1.29 0.026 81. LP ( 1)Br 8 / 95. RY*( 3)Al 2 1.37 1.26 0.037 81. LP ( 1)Br 8 / 99. RY*( 7)Al 2 0.53 1.08 0.022 82. LP ( 2)Br 8 /167. BD*( 1)Al 1 -Cl 3 2.99 0.47 0.034 82. LP ( 2)Br 8 /168. BD*( 1)Al 1 -Cl 4 2.99 0.47 0.034 82. LP ( 2)Br 8 /171. BD*( 1)Al 2 -Cl 5 2.99 0.47 0.034 82. LP ( 2)Br 8 /172. BD*( 1)Al 2 -Cl 6 2.99 0.47 0.034 169. BD*( 1)Al 1 -Br 7 / 83. RY*( 1)Al 1 0.86 0.40 0.060 169. BD*( 1)Al 1 -Br 7 / 85. RY*( 3)Al 1 2.10 0.37 0.091 169. BD*( 1)Al 1 -Br 7 /144. RY*( 2)Br 7 0.53 0.85 0.075 169. BD*( 1)Al 1 -Br 7 /149. RY*( 7)Br 7 0.53 0.56 0.060 169. BD*( 1)Al 1 -Br 7 /167. BD*( 1)Al 1 -Cl 3 1.82 0.09 0.036 169. BD*( 1)Al 1 -Br 7 /168. BD*( 1)Al 1 -Cl 4 1.82 0.09 0.036 170. BD*( 1)Al 1 -Br 8 / 83. RY*( 1)Al 1 0.86 0.40 0.060 170. BD*( 1)Al 1 -Br 8 / 85. RY*( 3)Al 1 2.10 0.37 0.091 170. BD*( 1)Al 1 -Br 8 /156. RY*( 2)Br 8 0.53 0.85 0.075 170. BD*( 1)Al 1 -Br 8 /161. RY*( 7)Br 8 0.53 0.56 0.060 170. BD*( 1)Al 1 -Br 8 /167. BD*( 1)Al 1 -Cl 3 1.82 0.09 0.036 170. BD*( 1)Al 1 -Br 8 /168. BD*( 1)Al 1 -Cl 4 1.82 0.09 0.036 173. BD*( 1)Al 2 -Br 7 / 93. RY*( 1)Al 2 0.86 0.40 0.060 173. BD*( 1)Al 2 -Br 7 / 95. RY*( 3)Al 2 2.10 0.37 0.091 173. BD*( 1)Al 2 -Br 7 /144. RY*( 2)Br 7 0.53 0.85 0.075 173. BD*( 1)Al 2 -Br 7 /149. RY*( 7)Br 7 0.53 0.56 0.060 173. BD*( 1)Al 2 -Br 7 /171. BD*( 1)Al 2 -Cl 5 1.82 0.09 0.036 173. BD*( 1)Al 2 -Br 7 /172. BD*( 1)Al 2 -Cl 6 1.82 0.09 0.036 174. BD*( 1)Al 2 -Br 8 / 93. RY*( 1)Al 2 0.86 0.40 0.060 174. BD*( 1)Al 2 -Br 8 / 95. RY*( 3)Al 2 2.10 0.37 0.091 174. BD*( 1)Al 2 -Br 8 /156. RY*( 2)Br 8 0.53 0.85 0.075 174. BD*( 1)Al 2 -Br 8 /161. RY*( 7)Br 8 0.53 0.56 0.060 174. BD*( 1)Al 2 -Br 8 /171. BD*( 1)Al 2 -Cl 5 1.82 0.09 0.036 174. BD*( 1)Al 2 -Br 8 /172. BD*( 1)Al 2 -Cl 6 1.82 0.09 0.036 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.97664 -0.71864 169(g),170(g),168(g),84(g) 2. BD ( 1)Al 1 -Cl 4 1.97664 -0.71864 169(g),170(g),167(g),84(g) 3. BD ( 1)Al 1 -Br 7 1.96376 -0.62996 170(g),174(v),167(g),168(g) 173(g),171(v),172(v),85(g) 99(v) 4. BD ( 1)Al 1 -Br 8 1.96376 -0.62996 169(g),173(v),167(g),168(g) 174(g),171(v),172(v),85(g) 99(v) 5. BD ( 1)Al 2 -Cl 5 1.97664 -0.71864 173(g),174(g),172(g),94(g) 6. BD ( 1)Al 2 -Cl 6 1.97664 -0.71864 173(g),174(g),171(g),94(g) 7. BD ( 1)Al 2 -Br 7 1.96376 -0.62996 174(g),170(v),171(g),172(g) 169(g),167(v),168(v),95(g) 89(v) 8. BD ( 1)Al 2 -Br 8 1.96376 -0.62996 173(g),169(v),171(g),172(g) 170(g),167(v),168(v),95(g) 89(v) 9. CR ( 1)Al 1 2.00000 -55.47151 10. CR ( 2)Al 1 1.99959 -4.90826 173(v),174(v) 11. CR ( 3)Al 1 1.99993 -2.79633 12. CR ( 4)Al 1 1.99997 -2.79343 13. CR ( 5)Al 1 1.99992 -2.79831 14. CR ( 1)Al 2 2.00000 -55.47151 15. CR ( 2)Al 2 1.99959 -4.90826 169(v),170(v) 16. CR ( 3)Al 2 1.99993 -2.79633 17. CR ( 4)Al 2 1.99997 -2.79343 18. CR ( 5)Al 2 1.99992 -2.79831 19. CR ( 1)Cl 3 2.00000 -100.48616 20. CR ( 2)Cl 3 1.99978 -10.18560 84(v),83(v),88(v) 21. CR ( 3)Cl 3 1.99997 -7.22205 22. CR ( 4)Cl 3 1.99995 -7.22414 23. CR ( 5)Cl 3 1.99999 -7.22115 24. CR ( 1)Cl 4 2.00000 -100.48616 25. CR ( 2)Cl 4 1.99978 -10.18560 84(v),83(v),88(v) 26. CR ( 3)Cl 4 1.99997 -7.22205 27. CR ( 4)Cl 4 1.99995 -7.22414 28. CR ( 5)Cl 4 1.99999 -7.22115 29. CR ( 1)Cl 5 2.00000 -100.48616 30. CR ( 2)Cl 5 1.99978 -10.18560 94(v),93(v),98(v) 31. CR ( 3)Cl 5 1.99997 -7.22205 32. CR ( 4)Cl 5 1.99995 -7.22414 33. CR ( 5)Cl 5 1.99999 -7.22115 34. CR ( 1)Cl 6 2.00000 -100.48616 35. CR ( 2)Cl 6 1.99978 -10.18560 94(v),93(v),98(v) 36. CR ( 3)Cl 6 1.99997 -7.22205 37. CR ( 4)Cl 6 1.99995 -7.22414 38. CR ( 5)Cl 6 1.99999 -7.22115 39. CR ( 1)Br 7 2.00000 -476.58804 40. CR ( 2)Br 7 1.99992 -68.16317 85(v),95(v),83(v),93(v) 41. CR ( 3)Br 7 1.99979 -8.37869 42. CR ( 4)Br 7 1.99999 -54.68344 43. CR ( 5)Br 7 1.99990 -8.36715 44. CR ( 6)Br 7 2.00000 -54.68124 45. CR ( 7)Br 7 1.99998 -8.36254 46. CR ( 8)Br 7 1.99999 -54.68279 47. CR ( 9)Br 7 1.99995 -8.36671 48. CR ( 10)Br 7 1.99999 -2.71239 49. CR ( 11)Br 7 1.99993 -2.71646 50. CR ( 12)Br 7 1.99999 -2.71178 51. CR ( 13)Br 7 1.99998 -2.71243 52. CR ( 14)Br 7 1.99998 -2.71464 53. CR ( 1)Br 8 2.00000 -476.58804 54. CR ( 2)Br 8 1.99992 -68.16317 85(v),95(v),83(v),93(v) 55. CR ( 3)Br 8 1.99979 -8.37869 56. CR ( 4)Br 8 1.99999 -54.68344 57. CR ( 5)Br 8 1.99990 -8.36715 58. CR ( 6)Br 8 2.00000 -54.68124 59. CR ( 7)Br 8 1.99998 -8.36254 60. CR ( 8)Br 8 1.99999 -54.68279 61. CR ( 9)Br 8 1.99995 -8.36671 62. CR ( 10)Br 8 1.99999 -2.71239 63. CR ( 11)Br 8 1.99993 -2.71646 64. CR ( 12)Br 8 1.99999 -2.71178 65. CR ( 13)Br 8 1.99998 -2.71243 66. CR ( 14)Br 8 1.99998 -2.71464 67. LP ( 1)Cl 3 1.98375 -0.88371 84(v),168(v),88(v),83(v) 68. LP ( 2)Cl 3 1.93368 -0.33757 168(v),169(v),170(v),83(v) 87(v) 69. LP ( 3)Cl 3 1.92637 -0.33868 169(v),170(v),86(v),85(v) 70. LP ( 1)Cl 4 1.98375 -0.88371 84(v),167(v),88(v),83(v) 71. LP ( 2)Cl 4 1.93368 -0.33757 167(v),169(v),170(v),83(v) 87(v) 72. LP ( 3)Cl 4 1.92637 -0.33868 169(v),170(v),86(v),85(v) 73. LP ( 1)Cl 5 1.98375 -0.88371 94(v),172(v),98(v),93(v) 74. LP ( 2)Cl 5 1.93368 -0.33757 172(v),173(v),174(v),93(v) 97(v) 75. LP ( 3)Cl 5 1.92637 -0.33868 173(v),174(v),96(v),95(v) 76. LP ( 1)Cl 6 1.98375 -0.88371 94(v),171(v),98(v),93(v) 77. LP ( 2)Cl 6 1.93368 -0.33757 171(v),173(v),174(v),93(v) 97(v) 78. LP ( 3)Cl 6 1.92637 -0.33868 173(v),174(v),96(v),95(v) 79. LP ( 1)Br 7 1.98127 -0.87180 85(v),95(v),83(v),93(v) 89(v),99(v) 80. LP ( 2)Br 7 1.94466 -0.36147 167(v),168(v),171(v),172(v) 81. LP ( 1)Br 8 1.98127 -0.87180 85(v),95(v),83(v),93(v) 89(v),99(v) 82. LP ( 2)Br 8 1.94466 -0.36147 167(v),168(v),171(v),172(v) 83. RY*( 1)Al 1 0.02419 0.41646 84. RY*( 2)Al 1 0.02085 0.41016 85. RY*( 3)Al 1 0.02017 0.38488 86. RY*( 4)Al 1 0.00899 0.41866 87. RY*( 5)Al 1 0.00373 0.29879 88. RY*( 6)Al 1 0.00371 0.25643 89. RY*( 7)Al 1 0.00216 0.21175 90. RY*( 8)Al 1 0.00197 0.31974 91. RY*( 9)Al 1 0.00067 0.21283 92. RY*( 10)Al 1 0.00001 1.98543 93. RY*( 1)Al 2 0.02419 0.41646 94. RY*( 2)Al 2 0.02085 0.41016 95. RY*( 3)Al 2 0.02017 0.38488 96. RY*( 4)Al 2 0.00899 0.41866 97. RY*( 5)Al 2 0.00373 0.29879 98. RY*( 6)Al 2 0.00371 0.25643 99. RY*( 7)Al 2 0.00216 0.21175 100. RY*( 8)Al 2 0.00197 0.31974 101. RY*( 9)Al 2 0.00067 0.21283 102. RY*( 10)Al 2 0.00001 1.98543 103. RY*( 1)Cl 3 0.00022 0.84481 104. RY*( 2)Cl 3 0.00014 0.85839 105. RY*( 3)Cl 3 0.00011 0.87154 106. RY*( 4)Cl 3 0.00011 0.65495 107. RY*( 5)Cl 3 0.00006 0.56154 108. RY*( 6)Cl 3 0.00003 0.79160 109. RY*( 7)Cl 3 0.00001 0.84274 110. RY*( 8)Cl 3 0.00001 0.73683 111. RY*( 9)Cl 3 0.00000 4.17301 112. RY*( 10)Cl 3 0.00000 0.82266 113. RY*( 1)Cl 4 0.00022 0.84481 114. RY*( 2)Cl 4 0.00014 0.85839 115. RY*( 3)Cl 4 0.00011 0.87154 116. RY*( 4)Cl 4 0.00011 0.65495 117. RY*( 5)Cl 4 0.00006 0.56154 118. RY*( 6)Cl 4 0.00003 0.79160 119. RY*( 7)Cl 4 0.00001 0.84274 120. RY*( 8)Cl 4 0.00001 0.73683 121. RY*( 9)Cl 4 0.00000 4.17301 122. RY*( 10)Cl 4 0.00000 0.82266 123. RY*( 1)Cl 5 0.00022 0.84481 124. RY*( 2)Cl 5 0.00014 0.85839 125. RY*( 3)Cl 5 0.00011 0.87154 126. RY*( 4)Cl 5 0.00011 0.65495 127. RY*( 5)Cl 5 0.00006 0.56154 128. RY*( 6)Cl 5 0.00003 0.79160 129. RY*( 7)Cl 5 0.00001 0.84274 130. RY*( 8)Cl 5 0.00001 0.73683 131. RY*( 9)Cl 5 0.00000 4.17301 132. RY*( 10)Cl 5 0.00000 0.82266 133. RY*( 1)Cl 6 0.00022 0.84481 134. RY*( 2)Cl 6 0.00014 0.85839 135. RY*( 3)Cl 6 0.00011 0.87154 136. RY*( 4)Cl 6 0.00011 0.65495 137. RY*( 5)Cl 6 0.00006 0.56154 138. RY*( 6)Cl 6 0.00003 0.79160 139. RY*( 7)Cl 6 0.00001 0.84274 140. RY*( 8)Cl 6 0.00001 0.73683 141. RY*( 9)Cl 6 0.00000 4.17301 142. RY*( 10)Cl 6 0.00000 0.82266 143. RY*( 1)Br 7 0.00050 0.58446 144. RY*( 2)Br 7 0.00043 0.86628 145. RY*( 3)Br 7 0.00042 0.47025 146. RY*( 4)Br 7 0.00034 0.85371 147. RY*( 5)Br 7 0.00022 0.45530 148. RY*( 6)Br 7 0.00018 1.58633 149. RY*( 7)Br 7 0.00006 0.57514 150. RY*( 8)Br 7 0.00002 1.49889 151. RY*( 9)Br 7 0.00003 0.56608 152. RY*( 10)Br 7 0.00001 10.12469 153. RY*( 11)Br 7 0.00000 52.50278 154. RY*( 12)Br 7 0.00000 21.96906 155. RY*( 1)Br 8 0.00050 0.58446 156. RY*( 2)Br 8 0.00043 0.86628 157. RY*( 3)Br 8 0.00042 0.47025 158. RY*( 4)Br 8 0.00034 0.85371 159. RY*( 5)Br 8 0.00022 0.45530 160. RY*( 6)Br 8 0.00018 1.58633 161. RY*( 7)Br 8 0.00006 0.57514 162. RY*( 8)Br 8 0.00002 1.49889 163. RY*( 9)Br 8 0.00003 0.56608 164. RY*( 10)Br 8 0.00001 10.12469 165. RY*( 11)Br 8 0.00000 52.50278 166. RY*( 12)Br 8 0.00000 21.96906 167. BD*( 1)Al 1 -Cl 3 0.08063 0.11130 168. BD*( 1)Al 1 -Cl 4 0.08063 0.11130 169. BD*( 1)Al 1 -Br 7 0.12808 0.01747 170(g),173(g),174(v),85(g) 167(g),168(g),83(g),144(g) 149(g) 170. BD*( 1)Al 1 -Br 8 0.12808 0.01747 169(g),174(g),173(v),85(g) 167(g),168(g),83(g),156(g) 161(g) 171. BD*( 1)Al 2 -Cl 5 0.08063 0.11130 172. BD*( 1)Al 2 -Cl 6 0.08063 0.11130 173. BD*( 1)Al 2 -Br 7 0.12808 0.01747 174(g),169(g),170(v),95(g) 171(g),172(g),93(g),144(g) 149(g) 174. BD*( 1)Al 2 -Br 8 0.12808 0.01747 173(g),169(v),170(g),95(g) 171(g),172(g),93(g),156(g) 161(g) ------------------------------- Total Lewis 162.98508 ( 99.3811%) Valence non-Lewis 0.83483 ( 0.5090%) Rydberg non-Lewis 0.18010 ( 0.1098%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.3972 -3.1826 -1.9554 -0.0176 -0.0158 -0.0117 Low frequencies --- 10.6358 65.1614 88.5592 Diagonal vibrational polarizability: 91.6502019 206.2738364 45.0156760 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B2U AU B3G Frequencies -- 10.6358 65.1614 88.5585 Red. masses -- 41.2046 34.9689 48.0252 Frc consts -- 0.0027 0.0875 0.2219 IR Inten -- 0.7495 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.37 0.28 0.00 0.00 0.00 0.50 0.00 0.00 0.42 4 17 -0.37 0.28 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 5 17 -0.37 0.28 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 6 17 0.37 0.28 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 7 35 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 0.39 0.00 8 35 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 -0.39 0.00 4 5 6 AG B1U B1G Frequencies -- 89.3428 109.6884 114.5699 Red. masses -- 36.2349 43.9269 32.6735 Frc consts -- 0.1704 0.3114 0.2527 IR Inten -- 0.0000 7.2040 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.19 0.00 0.00 0.00 0.00 -0.16 0.00 -0.38 0.00 2 13 -0.19 0.00 0.00 0.00 0.00 -0.16 0.00 0.38 0.00 3 17 0.45 0.14 0.00 0.00 0.00 0.43 0.39 -0.17 0.00 4 17 0.45 -0.14 0.00 0.00 0.00 0.43 -0.39 -0.17 0.00 5 17 -0.45 0.14 0.00 0.00 0.00 0.43 0.39 0.17 0.00 6 17 -0.45 -0.14 0.00 0.00 0.00 0.43 -0.39 0.17 0.00 7 35 0.00 0.00 0.14 0.00 0.00 -0.33 0.00 0.00 0.00 8 35 0.00 0.00 -0.14 0.00 0.00 -0.33 0.00 0.00 0.00 7 8 9 B3U B2G B2U Frequencies -- 126.1143 134.6594 136.8177 Red. masses -- 40.2157 44.4605 39.0614 Frc consts -- 0.3769 0.4750 0.4308 IR Inten -- 10.8625 0.0000 4.2537 Atom AN X Y Z X Y Z X Y Z 1 13 0.16 0.00 0.00 0.00 0.00 0.36 0.00 0.35 0.00 2 13 0.16 0.00 0.00 0.00 0.00 -0.36 0.00 0.35 0.00 3 17 -0.35 -0.29 0.00 0.00 0.00 -0.35 -0.36 0.16 0.00 4 17 -0.35 0.29 0.00 0.00 0.00 -0.35 0.36 0.16 0.00 5 17 -0.35 0.29 0.00 0.00 0.00 0.35 0.36 0.16 0.00 6 17 -0.35 -0.29 0.00 0.00 0.00 0.35 -0.36 0.16 0.00 7 35 0.25 0.00 0.00 0.36 0.00 0.00 0.00 -0.26 0.00 8 35 0.25 0.00 0.00 -0.36 0.00 0.00 0.00 -0.26 0.00 10 11 12 AG B2G B3U Frequencies -- 163.5985 221.8520 254.8864 Red. masses -- 52.5010 32.2117 37.9298 Frc consts -- 0.8279 0.9341 1.4519 IR Inten -- 0.0000 0.0000 74.2697 Atom AN X Y Z X Y Z X Y Z 1 13 0.31 0.00 0.00 0.00 0.00 0.67 0.45 0.00 0.00 2 13 -0.31 0.00 0.00 0.00 0.00 -0.67 0.45 0.00 0.00 3 17 -0.13 -0.28 0.00 0.00 0.00 0.00 0.13 -0.31 0.00 4 17 -0.13 0.28 0.00 0.00 0.00 0.00 0.13 0.31 0.00 5 17 0.13 -0.28 0.00 0.00 0.00 0.00 0.13 0.31 0.00 6 17 0.13 0.28 0.00 0.00 0.00 0.00 0.13 -0.31 0.00 7 35 0.00 0.00 0.47 -0.22 0.00 0.00 -0.26 0.00 0.00 8 35 0.00 0.00 -0.47 0.22 0.00 0.00 -0.26 0.00 0.00 13 14 15 AG B1U B3U Frequencies -- 262.1330 365.8530 470.8396 Red. masses -- 37.4805 30.4718 30.3501 Frc consts -- 1.5174 2.4030 3.9642 IR Inten -- 0.0000 143.7518 350.1574 Atom AN X Y Z X Y Z X Y Z 1 13 -0.41 0.00 0.00 0.00 0.00 0.68 0.55 0.00 0.00 2 13 0.41 0.00 0.00 0.00 0.00 0.68 0.55 0.00 0.00 3 17 -0.13 0.34 0.00 0.00 0.00 -0.06 -0.17 0.27 0.00 4 17 -0.13 -0.34 0.00 0.00 0.00 -0.06 -0.17 -0.27 0.00 5 17 0.13 0.34 0.00 0.00 0.00 -0.06 -0.17 -0.27 0.00 6 17 0.13 -0.34 0.00 0.00 0.00 -0.06 -0.17 0.27 0.00 7 35 0.00 0.00 0.24 0.00 0.00 -0.18 -0.04 0.00 0.00 8 35 0.00 0.00 -0.24 0.00 0.00 -0.18 -0.04 0.00 0.00 16 17 18 AG B1G B2U Frequencies -- 502.6765 595.8830 601.9854 Red. masses -- 29.7602 29.1822 29.1466 Frc consts -- 4.4306 6.1051 6.2231 IR Inten -- 0.0000 0.0000 294.2693 Atom AN X Y Z X Y Z X Y Z 1 13 0.58 0.00 0.00 0.00 0.60 0.00 0.00 0.60 0.00 2 13 -0.58 0.00 0.00 0.00 -0.60 0.00 0.00 0.60 0.00 3 17 -0.16 0.24 0.00 0.13 -0.23 0.00 0.13 -0.23 0.00 4 17 -0.16 -0.24 0.00 -0.13 -0.23 0.00 -0.13 -0.23 0.00 5 17 0.16 0.24 0.00 0.13 0.23 0.00 -0.13 -0.23 0.00 6 17 0.16 -0.24 0.00 -0.13 0.23 0.00 0.13 -0.23 0.00 7 35 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 35 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 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 -- 3390.422115956.061806036.24135 X 1.00000 0.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02555 0.01454 0.01435 Rotational constants (GHZ): 0.53231 0.30301 0.29898 Zero-point vibrational energy 25811.0 (Joules/Mol) 6.16897 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.30 93.75 127.42 128.54 157.82 (Kelvin) 164.84 181.45 193.74 196.85 235.38 319.20 366.72 377.15 526.38 677.43 723.24 857.34 866.12 Zero-point correction= 0.009831 (Hartree/Particle) Thermal correction to Energy= 0.022576 Thermal correction to Enthalpy= 0.023520 Thermal correction to Gibbs Free Energy= -0.033403 Sum of electronic and zero-point Energies= -7469.532819 Sum of electronic and thermal Energies= -7469.520074 Sum of electronic and thermal Enthalpies= -7469.519130 Sum of electronic and thermal Free Energies= -7469.576053 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.167 36.835 119.805 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 30.411 Vibrational 12.389 30.874 45.927 Vibration 1 0.593 1.987 7.889 Vibration 2 0.597 1.971 4.294 Vibration 3 0.601 1.957 3.692 Vibration 4 0.602 1.957 3.674 Vibration 5 0.606 1.941 3.274 Vibration 6 0.608 1.937 3.190 Vibration 7 0.611 1.927 3.004 Vibration 8 0.613 1.919 2.878 Vibration 9 0.614 1.917 2.848 Vibration 10 0.623 1.887 2.508 Vibration 11 0.648 1.808 1.944 Vibration 12 0.665 1.755 1.697 Vibration 13 0.669 1.742 1.648 Vibration 14 0.739 1.543 1.097 Vibration 15 0.828 1.315 0.735 Vibration 16 0.858 1.244 0.651 Vibration 17 0.954 1.041 0.457 Vibration 18 0.960 1.028 0.446 Q Log10(Q) Ln(Q) Total Bot 0.231381D+16 15.364328 35.377674 Total V=0 0.769498D+20 19.886208 45.789685 Vib (Bot) 0.903409D+01 0.955884 2.201005 Vib (Bot) 1 0.194816D+02 1.289624 2.969469 Vib (Bot) 2 0.316711D+01 0.500663 1.152820 Vib (Bot) 3 0.232227D+01 0.365912 0.842543 Vib (Bot) 4 0.230157D+01 0.362024 0.833591 Vib (Bot) 5 0.186734D+01 0.271223 0.624514 Vib (Bot) 6 0.178589D+01 0.251854 0.579915 Vib (Bot) 7 0.161806D+01 0.208996 0.481230 Vib (Bot) 8 0.151214D+01 0.179591 0.413523 Vib (Bot) 9 0.148744D+01 0.172440 0.397058 Vib (Bot) 10 0.123436D+01 0.091442 0.210553 Vib (Bot) 11 0.890908D+00 -0.050167 -0.115514 Vib (Bot) 12 0.763933D+00 -0.116944 -0.269275 Vib (Bot) 13 0.740186D+00 -0.130659 -0.300853 Vib (Bot) 14 0.499032D+00 -0.301871 -0.695084 Vib (Bot) 15 0.357988D+00 -0.446132 -1.027256 Vib (Bot) 16 0.326179D+00 -0.486545 -1.120310 Vib (Bot) 17 0.251646D+00 -0.599210 -1.379731 Vib (Bot) 18 0.247539D+00 -0.606357 -1.396188 Vib (V=0) 0.300444D+06 5.477764 12.613017 Vib (V=0) 1 0.199880D+02 1.300769 2.995131 Vib (V=0) 2 0.370634D+01 0.568945 1.310044 Vib (V=0) 3 0.287548D+01 0.458711 1.056221 Vib (V=0) 4 0.285525D+01 0.455645 1.049160 Vib (V=0) 5 0.243312D+01 0.386164 0.889175 Vib (V=0) 6 0.235456D+01 0.371910 0.856354 Vib (V=0) 7 0.219356D+01 0.341149 0.785524 Vib (V=0) 8 0.209266D+01 0.320698 0.738434 Vib (V=0) 9 0.206923D+01 0.315809 0.727177 Vib (V=0) 10 0.183178D+01 0.262874 0.605290 Vib (V=0) 11 0.152162D+01 0.182307 0.419778 Vib (V=0) 12 0.141301D+01 0.150146 0.345725 Vib (V=0) 13 0.139324D+01 0.144026 0.331631 Vib (V=0) 14 0.120642D+01 0.081500 0.187660 Vib (V=0) 15 0.111494D+01 0.047253 0.108804 Vib (V=0) 16 0.109699D+01 0.040201 0.092567 Vib (V=0) 17 0.105976D+01 0.025206 0.058038 Vib (V=0) 18 0.105792D+01 0.024453 0.056305 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.988044D+06 5.994776 13.803482 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000010786 0.000000000 0.000000000 2 13 0.000010786 0.000000000 0.000000000 3 17 0.000000261 -0.000010706 0.000000000 4 17 0.000000261 0.000010706 0.000000000 5 17 -0.000000261 -0.000010706 0.000000000 6 17 -0.000000261 0.000010706 0.000000000 7 35 0.000000000 0.000000000 0.000007857 8 35 0.000000000 0.000000000 -0.000007857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010786 RMS 0.000005827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00019 0.00562 0.01087 0.01624 0.01626 Eigenvalues --- 0.02105 0.02449 0.02846 0.03148 0.04806 Eigenvalues --- 0.08086 0.11113 0.12942 0.17862 0.26005 Eigenvalues --- 0.29298 0.39770 0.40493 Angle between quadratic step and forces= 62.31 degrees. ClnCor: largest displacement from symmetrization is 6.49D-10 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.45D-26 for atom 7. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.20116 -0.00001 0.00000 -0.00010 -0.00010 -3.20125 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 3.20116 0.00001 0.00000 0.00010 0.00010 3.20125 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -5.17639 0.00000 0.00000 -0.00032 -0.00032 -5.17671 Y3 3.43989 -0.00001 0.00000 -0.00019 -0.00019 3.43969 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -5.17639 0.00000 0.00000 -0.00032 -0.00032 -5.17671 Y4 -3.43989 0.00001 0.00000 0.00019 0.00019 -3.43969 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 5.17639 0.00000 0.00000 0.00032 0.00032 5.17671 Y5 3.43989 -0.00001 0.00000 -0.00019 -0.00019 3.43969 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 5.17639 0.00000 0.00000 0.00032 0.00032 5.17671 Y6 -3.43989 0.00001 0.00000 0.00019 0.00019 -3.43969 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 3.31576 0.00001 0.00000 0.00001 0.00001 3.31577 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -3.31576 -0.00001 0.00000 -0.00001 -0.00001 -3.31577 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000323 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-5.068839D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-018|Freq|RB3LYP|6-31G(d,p)|Al2Br2Cl4|KI 514|09-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connect ivity||Title Card Required||0,1|Al,-1.693979,0.,0.|Al,1.693979,0.,0.|C l,-2.739226,1.82031,0.|Cl,-2.739226,-1.82031,0.|Cl,2.739226,1.82031,0. |Cl,2.739226,-1.82031,0.|Br,0.,0.,1.754626|Br,0.,0.,-1.754626||Version =EM64W-G09RevD.01|State=1-AG|HF=-7469.5426497|RMSD=8.066e-009|RMSF=5.8 27e-006|ZeroPoint=0.0098309|Thermal=0.0225758|Dipole=0.,0.,0.|DipoleDe riv=2.2119306,0.,0.,0.,1.749191,0.,0.,0.,1.3292896,2.2119306,0.,0.,0., 1.7491909,0.,0.,0.,1.3292896,-0.6386105,0.260185,0.,0.3627142,-0.79200 2,0.,0.,0.,-0.3363466,-0.6386105,-0.260185,0.,-0.3627142,-0.792002,0., 0.,0.,-0.3363466,-0.6386105,-0.260185,0.,-0.3627142,-0.792002,0.,0.,0. ,-0.3363466,-0.6386105,0.260185,0.,0.3627142,-0.792002,0.,0.,0.,-0.336 3466,-0.9347096,0.,0.,0.,-0.1651869,0.,0.,0.,-0.6565964,-0.9347096,0., 0.,0.,-0.1651869,0.,0.,0.,-0.6565964|Polar=128.0377603,0.,113.175999,0 .,0.,93.8963495|PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]|NImag=0||0 .15804000,0.,0.24953726,0.,0.,0.07630402,-0.01892064,0.,0.,0.15804003, 0.,0.00340977,0.,0.,0.24953726,0.,0.,0.03556731,0.00000003,0.,0.076304 05,-0.04491472,0.06316722,0.,0.00283219,0.00018456,0.,0.05049620,0.060 48021,-0.11894861,0.,-0.00226969,-0.00113214,0.,-0.06909423,0.12892392 ,0.,0.,-0.00858703,0.,0.,-0.00514018,0.,0.,0.00801390,-0.04491472,-0.0 6316722,0.,0.00283219,-0.00018456,0.,0.00226237,0.00201226,0.,0.050496 20,-0.06048021,-0.11894861,0.,0.00226969,-0.00113214,0.,-0.00201226,-0 .00817961,0.,0.06909423,0.12892392,0.,0.,-0.00858703,0.,0.,-0.00514018 ,0.,0.,0.00257074,0.,0.,0.00801390,0.00283219,-0.00018456,0.,-0.044914 72,-0.06316722,0.,-0.00062679,0.00057088,0.,-0.00067581,-0.00051896,0. ,0.05049620,0.00226969,-0.00113214,0.,-0.06048021,-0.11894861,0.,-0.00 057088,0.00095374,0.,-0.00051896,-0.00017208,0.,0.06909423,0.12892392, 0.,0.,-0.00514018,0.,0.,-0.00858703,0.,0.,0.00066918,0.,0.,0.00084495, 0.,0.,0.00801390,0.00283219,0.00018456,0.,-0.04491472,0.06316722,0.,-0 .00067581,0.00051896,0.,-0.00062679,-0.00057088,0.,0.00226237,-0.00201 226,0.,0.05049620,-0.00226969,-0.00113214,0.,0.06048021,-0.11894861,0. ,0.00051896,-0.00017208,0.,0.00057088,0.00095374,0.,0.00201226,-0.0081 7961,0.,-0.06909423,0.12892392,0.,0.,-0.00514018,0.,0.,-0.00858703,0., 0.,0.00084495,0.,0.,0.00066918,0.,0.,0.00257074,0.,0.,0.00801390,-0.02 747715,0.,-0.01426293,-0.02747715,0.,0.01426293,-0.00468672,0.00389080 ,-0.00543864,-0.00468672,-0.00389080,-0.00543864,-0.00468672,-0.003890 80,0.00543864,-0.00468672,0.00389080,0.00543864,0.06759898,0.,-0.00639 276,0.,0.,-0.00639276,0.,0.00390332,-0.00072261,0.00275723,-0.00390332 ,-0.00072261,-0.00275723,-0.00390332,-0.00072261,0.00275723,0.00390332 ,-0.00072261,-0.00275723,0.,0.01359984,-0.02462693,0.,-0.04220845,0.02 462693,0.,-0.04220845,-0.00223247,0.00090484,0.00081422,-0.00223247,-0 .00090484,0.00081422,0.00223247,0.00090484,0.00081422,0.00223247,-0.00 090484,0.00081422,0.,0.,0.09662190,-0.02747715,0.,0.01426293,-0.027477 18,0.,-0.01426295,-0.00468672,0.00389080,0.00543864,-0.00468672,-0.003 89080,0.00543864,-0.00468672,-0.00389080,-0.00543864,-0.00468672,0.003 89080,-0.00543864,0.00610219,0.,0.,0.06759900,0.,-0.00639276,0.,0.,-0. 00639276,0.,0.00390332,-0.00072261,-0.00275723,-0.00390332,-0.00072261 ,0.00275723,-0.00390332,-0.00072261,-0.00275723,0.00390332,-0.00072261 ,0.00275723,0.,0.00207610,0.,0.,0.01359984,0.02462692,0.,-0.04220845,- 0.02462695,0.,-0.04220849,0.00223247,-0.00090484,0.00081422,0.00223247 ,0.00090484,0.00081422,-0.00223247,-0.00090484,0.00081422,-0.00223247, 0.00090484,0.00081422,0.,0.,-0.01546187,0.00000003,0.,0.09662194||0.00 001079,0.,0.,-0.00001079,0.,0.,-0.00000026,0.00001071,0.,-0.00000026,- 0.00001071,0.,0.00000026,0.00001071,0.,0.00000026,-0.00001071,0.,0.,0. ,-0.00000786,0.,0.,0.00000786|||@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 14:23:14 2019.