Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ki514\PROJECT\TERMINAL\terfinalfreq.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 0. 1.61412 0. Al 0. -1.61412 0. Cl 1.85919 2.58336 0. Cl -1.85919 -2.58336 0. Br -1.93558 2.71893 0. Br 1.93558 -2.71893 0. Cl 0. 0. 1.63462 Cl 0. 0. -1.63462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.614122 0.000000 2 13 0 0.000000 -1.614122 0.000000 3 17 0 1.859188 2.583355 0.000000 4 17 0 -1.859188 -2.583355 0.000000 5 35 0 -1.935583 2.718932 0.000000 6 35 0 1.935583 -2.718932 0.000000 7 17 0 0.000000 0.000000 1.634618 8 17 0 0.000000 0.000000 -1.634618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.228244 0.000000 3 Cl 2.096662 4.590794 0.000000 4 Cl 4.590794 2.096662 6.365627 0.000000 5 Br 2.228696 4.745718 3.797192 5.302837 0.000000 6 Br 4.745718 2.228696 5.302837 3.797192 6.675050 7 Cl 2.297252 2.297252 3.578027 3.578027 3.716322 8 Cl 2.297252 2.297252 3.578027 3.578027 3.716322 6 7 8 6 Br 0.000000 7 Cl 3.716322 0.000000 8 Cl 3.716322 3.269236 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.614122 0.000000 2 13 0 0.000000 -1.614122 0.000000 3 17 0 1.859188 2.583355 0.000000 4 17 0 -1.859188 -2.583355 0.000000 5 35 0 -1.935583 2.718932 0.000000 6 35 0 1.935583 -2.718932 0.000000 7 17 0 0.000000 0.000000 1.634618 8 17 0 0.000000 0.000000 -1.634618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6256881 0.2325436 0.1938368 Standard basis: 6-31G(d,p) (6D, 7F) There are 61 symmetry adapted cartesian basis functions of AG symmetry. There are 26 symmetry adapted cartesian basis functions of BG symmetry. There are 29 symmetry adapted cartesian basis functions of AU symmetry. There are 58 symmetry adapted cartesian basis functions of BU symmetry. There are 61 symmetry adapted basis functions of AG symmetry. There are 26 symmetry adapted basis functions of BG symmetry. There are 29 symmetry adapted basis functions of AU symmetry. There are 58 symmetry adapted basis functions of BU symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1673.7500644304 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.80D-04 NBF= 61 26 29 58 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 61 26 29 58 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (AU) (AG) (BU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (BG) (AU) (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AU) (BG) (AU) (AG) (BU) (BG) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BU) (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (BU) (BG) (AG) (AU) (BG) (AU) (AG) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (BG) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=145609402. 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) = -7469.53758219 A.U. after 13 cycles NFock= 13 Conv=0.11D-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 0.14163903D+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=145500504. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 5.03D-14 6.67D-09 XBig12= 1.10D+02 4.19D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 5.03D-14 6.67D-09 XBig12= 1.22D+01 7.32D-01. 15 vectors produced by pass 2 Test12= 5.03D-14 6.67D-09 XBig12= 4.85D-01 1.79D-01. 15 vectors produced by pass 3 Test12= 5.03D-14 6.67D-09 XBig12= 3.30D-02 3.62D-02. 15 vectors produced by pass 4 Test12= 5.03D-14 6.67D-09 XBig12= 2.49D-04 2.71D-03. 15 vectors produced by pass 5 Test12= 5.03D-14 6.67D-09 XBig12= 2.38D-06 2.84D-04. 14 vectors produced by pass 6 Test12= 5.03D-14 6.67D-09 XBig12= 1.40D-08 2.12D-05. 4 vectors produced by pass 7 Test12= 5.03D-14 6.67D-09 XBig12= 5.60D-11 1.03D-06. 3 vectors produced by pass 8 Test12= 5.03D-14 6.67D-09 XBig12= 1.54D-13 6.80D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 111 with 15 vectors. Isotropic polarizability for W= 0.000000 110.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (AU) (AG) (BU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (AG) (AU) (BU) (AG) (BU) (BG) (BG) (BU) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (AG) (BU) (BU) (BG) (AU) (AG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -482.92851-482.92841-101.60398-101.60398-101.55032 Alpha occ. eigenvalues -- -101.55032 -61.89141 -61.89046 -56.40783 -56.40781 Alpha occ. eigenvalues -- -56.40605 -56.40597 -56.40595 -56.40594 -56.16930 Alpha occ. eigenvalues -- -56.16930 -9.52437 -9.52435 -9.46894 -9.46893 Alpha occ. eigenvalues -- -8.60040 -8.60011 -7.28310 -7.28308 -7.28236 Alpha occ. eigenvalues -- -7.28236 -7.27886 -7.27883 -7.22931 -7.22931 Alpha occ. eigenvalues -- -7.22469 -7.22469 -7.22449 -7.22449 -6.54926 Alpha occ. eigenvalues -- -6.54926 -6.54264 -6.54264 -6.54240 -6.54239 Alpha occ. eigenvalues -- -4.24703 -4.24703 -2.80157 -2.80157 -2.80079 Alpha occ. eigenvalues -- -2.80075 -2.79889 -2.79889 -2.66573 -2.66573 Alpha occ. eigenvalues -- -2.66377 -2.66377 -2.66358 -2.66358 -2.65829 Alpha occ. eigenvalues -- -2.65829 -2.65829 -2.65829 -0.90346 -0.88088 Alpha occ. eigenvalues -- -0.83154 -0.82967 -0.78313 -0.78212 -0.50478 Alpha occ. eigenvalues -- -0.50286 -0.45697 -0.42800 -0.42518 -0.40690 Alpha occ. eigenvalues -- -0.40373 -0.39508 -0.38834 -0.36981 -0.35122 Alpha occ. eigenvalues -- -0.34810 -0.34451 -0.34235 -0.32552 -0.31977 Alpha occ. eigenvalues -- -0.31971 -0.31761 Alpha virt. eigenvalues -- -0.05282 -0.03697 -0.02562 0.01777 0.02233 Alpha virt. eigenvalues -- 0.03210 0.03663 0.05696 0.08165 0.11843 Alpha virt. eigenvalues -- 0.12709 0.14901 0.15205 0.16800 0.17984 Alpha virt. eigenvalues -- 0.19314 0.26128 0.29497 0.29693 0.31338 Alpha virt. eigenvalues -- 0.31442 0.33151 0.33779 0.37018 0.37256 Alpha virt. eigenvalues -- 0.38289 0.39162 0.41088 0.42616 0.43977 Alpha virt. eigenvalues -- 0.44059 0.44175 0.44409 0.45644 0.46708 Alpha virt. eigenvalues -- 0.48424 0.50102 0.51969 0.52964 0.53443 Alpha virt. eigenvalues -- 0.54002 0.54807 0.54849 0.55703 0.57170 Alpha virt. eigenvalues -- 0.57745 0.58179 0.61010 0.61852 0.64346 Alpha virt. eigenvalues -- 0.64733 0.64995 0.65794 0.66288 0.67654 Alpha virt. eigenvalues -- 0.70563 0.71295 0.75553 0.80408 0.82442 Alpha virt. eigenvalues -- 0.85013 0.85299 0.85752 0.86492 0.86716 Alpha virt. eigenvalues -- 0.89138 0.91496 0.91725 0.95305 0.96078 Alpha virt. eigenvalues -- 0.96514 0.97385 1.00329 1.02799 1.09704 Alpha virt. eigenvalues -- 1.09732 1.10336 1.15230 1.25958 1.26515 Alpha virt. eigenvalues -- 1.67601 1.72997 2.04451 2.05006 4.20691 Alpha virt. eigenvalues -- 4.24358 4.26285 4.28556 8.73601 8.79119 Alpha virt. eigenvalues -- 75.73843 76.80163 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (AU)--O (AG)--O Eigenvalues -- -482.92851-482.92841-101.60398-101.60398-101.55032 1 1 Al 1S -0.00001 0.00000 0.00000 0.00000 0.00000 2 2S 0.00003 0.00000 -0.00002 0.00000 -0.00001 3 2PX -0.00001 -0.00001 0.00000 0.00000 0.00000 4 2PY -0.00001 0.00001 0.00002 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 6 3S -0.00032 -0.00028 -0.00004 0.00000 0.00010 7 3PX -0.00001 0.00000 0.00000 0.00000 0.00005 8 3PY 0.00014 -0.00004 -0.00007 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00009 0.00000 10 4S 0.00227 0.00263 -0.00015 0.00000 -0.00017 11 4PX -0.00254 -0.00120 0.00000 0.00000 -0.00021 12 4PY 0.00044 0.00021 0.00004 0.00000 -0.00003 13 4PZ 0.00000 0.00000 0.00000 -0.00011 0.00000 14 5XX -0.00001 -0.00005 -0.00002 0.00000 0.00000 15 5YY 0.00006 0.00008 0.00007 0.00000 -0.00002 16 5ZZ 0.00008 0.00006 0.00007 0.00000 -0.00004 17 5XY 0.00005 0.00007 0.00000 0.00000 0.00003 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00009 0.00000 20 2 Al 1S -0.00001 0.00000 0.00000 0.00000 0.00000 21 2S 0.00003 0.00000 -0.00002 0.00000 -0.00001 22 2PX 0.00001 -0.00001 0.00000 0.00000 0.00000 23 2PY 0.00001 0.00001 -0.00002 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 25 3S -0.00032 0.00028 -0.00004 0.00000 0.00010 26 3PX 0.00001 0.00000 0.00000 0.00000 -0.00005 27 3PY -0.00014 -0.00004 0.00007 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00009 0.00000 29 4S 0.00227 -0.00263 -0.00015 0.00000 -0.00017 30 4PX 0.00254 -0.00120 0.00000 0.00000 0.00021 31 4PY -0.00044 0.00021 -0.00004 0.00000 0.00003 32 4PZ 0.00000 0.00000 0.00000 -0.00011 0.00000 33 5XX -0.00001 0.00005 -0.00002 0.00000 0.00000 34 5YY 0.00006 -0.00008 0.00007 0.00000 -0.00002 35 5ZZ 0.00008 -0.00006 0.00007 0.00000 -0.00004 36 5XY 0.00005 -0.00007 0.00000 0.00000 0.00003 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00009 0.00000 39 3 Cl 1S 0.00000 0.00000 0.00001 0.00000 0.70428 40 2S -0.00003 0.00001 0.00000 0.00000 0.01072 41 2PX 0.00000 0.00001 0.00000 0.00000 -0.00003 42 2PY -0.00001 -0.00002 0.00000 0.00000 -0.00002 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 3S -0.00003 0.00003 -0.00001 0.00000 -0.01489 45 3PX -0.00003 -0.00004 -0.00001 0.00000 0.00004 46 3PY 0.00004 0.00009 -0.00001 0.00000 0.00002 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 4S 0.00060 -0.00017 0.00003 0.00000 0.00134 49 4PX 0.00020 0.00027 -0.00001 0.00000 -0.00004 50 4PY -0.00023 -0.00021 0.00001 0.00000 -0.00004 51 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 52 5XX -0.00010 -0.00003 0.00001 0.00000 0.00531 53 5YY -0.00005 0.00003 0.00001 0.00000 0.00532 54 5ZZ -0.00006 -0.00001 0.00001 0.00000 0.00532 55 5XY 0.00000 0.00000 0.00000 0.00000 -0.00001 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00001 0.00000 58 4 Cl 1S 0.00000 0.00000 0.00001 0.00000 0.70428 59 2S -0.00003 -0.00001 0.00000 0.00000 0.01072 60 2PX 0.00000 0.00001 0.00000 0.00000 0.00003 61 2PY 0.00001 -0.00002 0.00000 0.00000 0.00002 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S -0.00003 -0.00003 -0.00001 0.00000 -0.01489 64 3PX 0.00003 -0.00004 0.00001 0.00000 -0.00004 65 3PY -0.00004 0.00009 0.00001 0.00000 -0.00002 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 4S 0.00060 0.00017 0.00003 0.00000 0.00134 68 4PX -0.00020 0.00027 0.00001 0.00000 0.00004 69 4PY 0.00023 -0.00021 -0.00001 0.00000 0.00004 70 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 71 5XX 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0.00000 0.94798 165 4S 0.42960 0.00000 0.00000 0.00000 0.24974 166 4PX 0.00000 0.34041 0.00000 0.00000 0.00000 167 4PY 0.00000 0.00000 0.24205 0.00000 0.00000 168 4PZ 0.00000 0.00000 0.00000 0.26111 0.00000 169 5XX -0.01645 0.00000 0.00000 0.00000 -0.00487 170 5YY -0.00147 0.00000 0.00000 0.00000 0.00029 171 5ZZ -0.00734 0.00000 0.00000 0.00000 -0.00237 172 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 4PX 0.28238 167 4PY 0.00000 0.17039 168 4PZ 0.00000 0.00000 0.18875 169 5XX 0.00000 0.00000 0.00000 0.00143 170 5YY 0.00000 0.00000 0.00000 0.00021 0.00090 171 5ZZ 0.00000 0.00000 0.00000 -0.00005 0.00010 172 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 171 5ZZ 0.00284 172 5XY 0.00000 0.00026 173 5XZ 0.00000 0.00000 0.00103 174 5YZ 0.00000 0.00000 0.00000 0.00284 Gross orbital populations: 1 1 1 Al 1S 1.99884 2 2S 1.99023 3 2PX 1.98861 4 2PY 1.98737 5 2PZ 1.98732 6 3S 0.87172 7 3PX 0.50783 8 3PY 0.41233 9 3PZ 0.32821 10 4S -0.04267 11 4PX 0.05169 12 4PY 0.08921 13 4PZ 0.06751 14 5XX 0.06000 15 5YY 0.01710 16 5ZZ -0.01407 17 5XY 0.08185 18 5XZ 0.04674 19 5YZ 0.07722 20 2 Al 1S 1.99884 21 2S 1.99023 22 2PX 1.98861 23 2PY 1.98737 24 2PZ 1.98732 25 3S 0.87172 26 3PX 0.50783 27 3PY 0.41233 28 3PZ 0.32821 29 4S -0.04267 30 4PX 0.05169 31 4PY 0.08921 32 4PZ 0.06751 33 5XX 0.06000 34 5YY 0.01710 35 5ZZ -0.01407 36 5XY 0.08185 37 5XZ 0.04674 38 5YZ 0.07722 39 3 Cl 1S 1.99864 40 2S 1.98843 41 2PX 1.99037 42 2PY 1.99129 43 2PZ 1.99172 44 3S 1.45720 45 3PX 1.14921 46 3PY 1.23716 47 3PZ 1.25895 48 4S 0.53758 49 4PX 0.43063 50 4PY 0.56027 51 4PZ 0.63806 52 5XX -0.00341 53 5YY -0.01677 54 5ZZ -0.02041 55 5XY 0.00427 56 5XZ 0.00157 57 5YZ 0.00052 58 4 Cl 1S 1.99864 59 2S 1.98843 60 2PX 1.99037 61 2PY 1.99129 62 2PZ 1.99172 63 3S 1.45720 64 3PX 1.14921 65 3PY 1.23716 66 3PZ 1.25895 67 4S 0.53758 68 4PX 0.43063 69 4PY 0.56027 70 4PZ 0.63806 71 5XX -0.00341 72 5YY -0.01677 73 5ZZ -0.02041 74 5XY 0.00427 75 5XZ 0.00157 76 5YZ 0.00052 77 5 Br 1S 2.00285 78 2S 2.19078 79 3S 0.73291 80 4S 1.66316 81 5S 1.19794 82 6S 0.70359 83 7PX 1.99694 84 7PY 1.99710 85 7PZ 1.99728 86 8PX 1.99265 87 8PY 1.99334 88 8PZ 1.99368 89 9PX 0.90557 90 9PY 0.97458 91 9PZ 0.99679 92 10PX 0.67001 93 10PY 0.79921 94 10PZ 0.89241 95 11XX 1.05585 96 11YY 1.05641 97 11ZZ 1.05673 98 11XY 1.99037 99 11XZ 1.99060 100 11YZ 1.99081 101 12XX 0.10216 102 12YY 0.08109 103 12ZZ 0.07271 104 12XY 0.01724 105 12XZ 0.01321 106 12YZ 0.01068 107 6 Br 1S 2.00285 108 2S 2.19078 109 3S 0.73291 110 4S 1.66316 111 5S 1.19794 112 6S 0.70359 113 7PX 1.99694 114 7PY 1.99710 115 7PZ 1.99728 116 8PX 1.99265 117 8PY 1.99334 118 8PZ 1.99368 119 9PX 0.90557 120 9PY 0.97458 121 9PZ 0.99679 122 10PX 0.67001 123 10PY 0.79921 124 10PZ 0.89241 125 11XX 1.05585 126 11YY 1.05641 127 11ZZ 1.05673 128 11XY 1.99037 129 11XZ 1.99060 130 11YZ 1.99081 131 12XX 0.10216 132 12YY 0.08109 133 12ZZ 0.07271 134 12XY 0.01724 135 12XZ 0.01321 136 12YZ 0.01068 137 7 Cl 1S 1.99865 138 2S 1.98851 139 2PX 1.99202 140 2PY 1.99011 141 2PZ 1.99084 142 3S 1.45637 143 3PX 1.30808 144 3PY 1.17175 145 3PZ 1.20255 146 4S 0.53768 147 4PX 0.61843 148 4PY 0.45218 149 4PZ 0.47675 150 5XX -0.02390 151 5YY -0.00391 152 5ZZ -0.00648 153 5XY 0.00073 154 5XZ 0.00166 155 5YZ 0.00702 156 8 Cl 1S 1.99865 157 2S 1.98851 158 2PX 1.99202 159 2PY 1.99011 160 2PZ 1.99084 161 3S 1.45637 162 3PX 1.30808 163 3PY 1.17175 164 3PZ 1.20255 165 4S 0.53768 166 4PX 0.61843 167 4PY 0.45218 168 4PZ 0.47675 169 5XX -0.02390 170 5YY -0.00391 171 5ZZ -0.00648 172 5XY 0.00073 173 5XZ 0.00166 174 5YZ 0.00702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.273541 -0.033318 0.414217 -0.003726 0.465832 -0.003982 2 Al -0.033318 11.273541 -0.003726 0.414217 -0.003982 0.465832 3 Cl 0.414217 -0.003726 16.841008 -0.000004 -0.017485 -0.000013 4 Cl -0.003726 0.414217 -0.000004 16.841008 -0.000013 -0.017485 5 Br 0.465832 -0.003982 -0.017485 -0.000013 34.733228 -0.000002 6 Br -0.003982 0.465832 -0.000013 -0.017485 -0.000002 34.733228 7 Cl 0.197239 0.197239 -0.019353 -0.019353 -0.019461 -0.019461 8 Cl 0.197239 0.197239 -0.019353 -0.019353 -0.019461 -0.019461 7 8 1 Al 0.197239 0.197239 2 Al 0.197239 0.197239 3 Cl -0.019353 -0.019353 4 Cl -0.019353 -0.019353 5 Br -0.019461 -0.019461 6 Br -0.019461 -0.019461 7 Cl 16.890911 -0.048745 8 Cl -0.048745 16.890911 Mulliken charges: 1 1 Al 0.492960 2 Al 0.492960 3 Cl -0.195291 4 Cl -0.195291 5 Br -0.138655 6 Br -0.138655 7 Cl -0.159014 8 Cl -0.159014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492960 2 Al 0.492960 3 Cl -0.195291 4 Cl -0.195291 5 Br -0.138655 6 Br -0.138655 7 Cl -0.159014 8 Cl -0.159014 APT charges: 1 1 Al 1.772911 2 Al 1.772911 3 Cl -0.580882 4 Cl -0.580882 5 Br -0.483869 6 Br -0.483869 7 Cl -0.708159 8 Cl -0.708159 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.772911 2 Al 1.772911 3 Cl -0.580882 4 Cl -0.580882 5 Br -0.483869 6 Br -0.483869 7 Cl -0.708159 8 Cl -0.708159 Electronic spatial extent (au): = 4837.6634 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= -117.3916 YY= -119.1965 ZZ= -108.9112 XY= -3.5812 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2251 YY= -4.0301 ZZ= 6.2552 XY= -3.5812 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= -1449.4565 YYYY= -3223.2443 ZZZZ= -523.8631 XXXY= 173.2499 XXXZ= 0.0000 YYYX= 167.1836 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -773.0645 XXZZ= -340.4311 YYZZ= -602.0493 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 69.7150 N-N= 1.673750064430D+03 E-N=-2.114364412263D+04 KE= 7.430280851283D+03 Symmetry AG KE= 3.181443027938D+03 Symmetry BG KE= 5.333246618118D+02 Symmetry AU KE= 8.111655455748D+02 Symmetry BU KE= 2.904347615958D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -482.928511 583.734363 2 (BU)--O -482.928411 583.706978 3 (AG)--O -101.603976 136.906390 4 (AU)--O -101.603976 136.906456 5 (AG)--O -101.550319 136.906808 6 (BU)--O -101.550319 136.906793 7 (AG)--O -61.891412 119.412129 8 (BU)--O -61.890465 119.462875 9 (AG)--O -56.407826 117.126852 10 (BU)--O -56.407806 117.127638 11 (BU)--O -56.406049 117.136835 12 (AG)--O -56.405965 117.140167 13 (BG)--O -56.405954 117.142986 14 (AU)--O -56.405939 117.143579 15 (BU)--O -56.169304 79.149916 16 (AG)--O -56.169298 79.150766 17 (AG)--O -9.524374 21.541647 18 (AU)--O -9.524351 21.542220 19 (AG)--O -9.468940 21.543767 20 (BU)--O -9.468931 21.544119 21 (AG)--O -8.600401 27.590848 22 (BU)--O -8.600112 27.598767 23 (BU)--O -7.283104 20.531583 24 (BG)--O -7.283080 20.536163 25 (AU)--O -7.282363 20.540271 26 (AG)--O -7.282359 20.542537 27 (BU)--O -7.278864 20.545007 28 (BG)--O -7.278831 20.550679 29 (BU)--O -7.229310 20.537678 30 (AG)--O -7.229309 20.537896 31 (BG)--O -7.224688 20.549353 32 (AU)--O -7.224685 20.549738 33 (BU)--O -7.224493 20.546748 34 (AG)--O -7.224485 20.548133 35 (AG)--O -6.549263 26.129580 36 (BU)--O -6.549262 26.129846 37 (BG)--O -6.542642 26.145155 38 (AU)--O -6.542641 26.145435 39 (BU)--O -6.542397 26.142575 40 (AG)--O -6.542392 26.144087 41 (BU)--O -4.247028 10.772389 42 (AG)--O -4.247026 10.773568 43 (BG)--O -2.801568 9.815817 44 (AU)--O -2.801566 9.815862 45 (AG)--O -2.800785 9.808001 46 (BU)--O -2.800750 9.807787 47 (AG)--O -2.798894 9.806518 48 (BU)--O -2.798885 9.808109 49 (AG)--O -2.665735 21.384343 50 (BU)--O -2.665734 21.384442 51 (BG)--O -2.663774 21.394537 52 (AU)--O -2.663773 21.394571 53 (BU)--O -2.663581 21.394100 54 (AG)--O -2.663580 21.394299 55 (BG)--O -2.658289 21.402998 56 (AU)--O -2.658289 21.403069 57 (BU)--O -2.658286 21.402939 58 (AG)--O -2.658286 21.403007 59 (AG)--O -0.903457 2.897896 60 (AU)--O -0.880876 3.162642 61 (BU)--O -0.831536 3.062499 62 (AG)--O -0.829666 3.104117 63 (BU)--O -0.783127 3.745642 64 (AG)--O -0.782123 3.771971 65 (BU)--O -0.504778 2.048654 66 (AG)--O -0.502857 2.145705 67 (BG)--O -0.456970 2.092914 68 (BU)--O -0.428000 2.076051 69 (AG)--O -0.425179 2.244368 70 (AU)--O -0.406904 2.466238 71 (BU)--O -0.403726 2.348105 72 (BG)--O -0.395079 2.263894 73 (AG)--O -0.388342 2.398823 74 (BU)--O -0.369814 2.511364 75 (AU)--O -0.351219 2.176584 76 (AG)--O -0.348105 2.222039 77 (BU)--O -0.344510 2.292406 78 (BG)--O -0.342347 2.328056 79 (AU)--O -0.325516 2.336109 80 (AG)--O -0.319771 2.410888 81 (BG)--O -0.319708 2.439778 82 (BU)--O -0.317614 2.451962 83 (AG)--V -0.052822 2.395498 84 (BU)--V -0.036966 2.679146 85 (AU)--V -0.025619 1.504860 86 (BU)--V 0.017775 1.253400 87 (AG)--V 0.022329 1.681949 88 (BG)--V 0.032104 1.639297 89 (BU)--V 0.036625 1.466865 90 (AG)--V 0.056963 1.327219 91 (AG)--V 0.081651 1.171044 92 (BG)--V 0.118433 1.090463 93 (BU)--V 0.127092 1.421596 94 (AU)--V 0.149010 1.214064 95 (BU)--V 0.152049 1.470045 96 (AG)--V 0.168000 1.573657 97 (AG)--V 0.179837 1.516649 98 (BU)--V 0.193136 1.133537 99 (AG)--V 0.261284 1.485305 100 (BG)--V 0.294971 2.045578 101 (AU)--V 0.296927 1.589746 102 (BU)--V 0.313377 1.890492 103 (AG)--V 0.314416 1.813493 104 (AG)--V 0.331512 1.796137 105 (BU)--V 0.337785 1.804060 106 (BG)--V 0.370183 1.589355 107 (AU)--V 0.372563 2.056732 108 (BU)--V 0.382890 1.771592 109 (AG)--V 0.391623 2.405147 110 (BG)--V 0.410880 2.054543 111 (BU)--V 0.426158 2.199546 112 (BG)--V 0.439766 2.316244 113 (AU)--V 0.440586 2.245377 114 (BU)--V 0.441753 2.172398 115 (AG)--V 0.444087 2.283947 116 (AG)--V 0.456437 1.941101 117 (AU)--V 0.467085 2.968718 118 (AG)--V 0.484240 2.700254 119 (AU)--V 0.501021 2.325802 120 (BU)--V 0.519686 2.156876 121 (AG)--V 0.529642 2.593863 122 (BU)--V 0.534426 2.873427 123 (BG)--V 0.540021 2.874636 124 (BG)--V 0.548068 2.564922 125 (BU)--V 0.548487 2.165388 126 (AU)--V 0.557029 2.436394 127 (BU)--V 0.571705 2.650567 128 (AG)--V 0.577447 2.447084 129 (BG)--V 0.581785 3.109867 130 (AU)--V 0.610103 2.523166 131 (AG)--V 0.618518 2.970310 132 (BU)--V 0.643465 3.222093 133 (AU)--V 0.647331 2.778397 134 (BU)--V 0.649947 3.362949 135 (AG)--V 0.657940 3.191825 136 (BG)--V 0.662883 2.679746 137 (BU)--V 0.676544 2.667677 138 (AG)--V 0.705627 3.011788 139 (BU)--V 0.712950 2.908747 140 (AG)--V 0.755533 2.658933 141 (AU)--V 0.804080 2.688742 142 (BG)--V 0.824419 2.645264 143 (AU)--V 0.850128 2.733393 144 (AG)--V 0.852990 2.626908 145 (BU)--V 0.857517 2.640451 146 (AU)--V 0.864920 2.644429 147 (BG)--V 0.867164 2.650155 148 (AG)--V 0.891385 2.821432 149 (AG)--V 0.914955 2.733230 150 (BU)--V 0.917248 2.771771 151 (BU)--V 0.953046 3.043112 152 (BG)--V 0.960781 2.658710 153 (AU)--V 0.965139 2.673816 154 (AG)--V 0.973847 2.955689 155 (AG)--V 1.003286 2.914582 156 (BU)--V 1.027988 2.883408 157 (AU)--V 1.097036 2.790154 158 (BU)--V 1.097320 3.122267 159 (AG)--V 1.103357 3.185871 160 (BG)--V 1.152304 2.939283 161 (AG)--V 1.259581 3.169205 162 (BU)--V 1.265145 3.164433 163 (BU)--V 1.676008 6.586506 164 (AG)--V 1.729970 6.603783 165 (BU)--V 2.044512 6.208478 166 (AG)--V 2.050058 6.103581 167 (AU)--V 4.206912 14.882233 168 (AG)--V 4.243585 14.796618 169 (BU)--V 4.262848 14.855046 170 (AG)--V 4.285560 14.804832 171 (BU)--V 8.736008 33.741991 172 (AG)--V 8.791187 33.906429 173 (BU)--V 75.738430 347.500635 174 (AG)--V 76.801628 351.639683 Total kinetic energy from orbitals= 7.430280851283D+03 Exact polarizability: 121.407 -5.831 124.328 0.000 0.000 87.181 Approx polarizability: 184.322 -6.500 162.509 0.000 0.000 136.341 ******************************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 -55.44999 2 Al 1 S Cor( 2S) 1.99946 -4.93084 3 Al 1 S Val( 3S) 0.62076 -0.22104 4 Al 1 S Ryd( 4S) 0.00095 0.17158 5 Al 1 S Ryd( 5S) 0.00001 1.97357 6 Al 1 px Cor( 2p) 1.99996 -2.79496 7 Al 1 px Val( 3p) 0.34980 -0.03266 8 Al 1 px Ryd( 4p) 0.00839 0.17239 9 Al 1 py Cor( 2p) 1.99992 -2.79790 10 Al 1 py Val( 3p) 0.32088 -0.05039 11 Al 1 py Ryd( 4p) 0.00537 0.17086 12 Al 1 pz Cor( 2p) 1.99992 -2.79958 13 Al 1 pz Val( 3p) 0.30032 -0.05828 14 Al 1 pz Ryd( 4p) 0.00421 0.14695 15 Al 1 dxy Ryd( 3d) 0.01367 0.51750 16 Al 1 dxz Ryd( 3d) 0.00911 0.41681 17 Al 1 dyz Ryd( 3d) 0.01131 0.51085 18 Al 1 dx2y2 Ryd( 3d) 0.01549 0.48312 19 Al 1 dz2 Ryd( 3d) 0.00488 0.47542 20 Al 2 S Cor( 1S) 2.00000 -55.44999 21 Al 2 S Cor( 2S) 1.99946 -4.93084 22 Al 2 S Val( 3S) 0.62076 -0.22104 23 Al 2 S Ryd( 4S) 0.00095 0.17158 24 Al 2 S Ryd( 5S) 0.00001 1.97357 25 Al 2 px Cor( 2p) 1.99996 -2.79496 26 Al 2 px Val( 3p) 0.34980 -0.03266 27 Al 2 px Ryd( 4p) 0.00839 0.17239 28 Al 2 py Cor( 2p) 1.99992 -2.79790 29 Al 2 py Val( 3p) 0.32088 -0.05039 30 Al 2 py Ryd( 4p) 0.00537 0.17086 31 Al 2 pz Cor( 2p) 1.99992 -2.79958 32 Al 2 pz Val( 3p) 0.30032 -0.05828 33 Al 2 pz Ryd( 4p) 0.00421 0.14695 34 Al 2 dxy Ryd( 3d) 0.01367 0.51750 35 Al 2 dxz Ryd( 3d) 0.00911 0.41681 36 Al 2 dyz Ryd( 3d) 0.01131 0.51085 37 Al 2 dx2y2 Ryd( 3d) 0.01549 0.48312 38 Al 2 dz2 Ryd( 3d) 0.00488 0.47542 39 Cl 3 S Cor( 1S) 2.00000 -100.47883 40 Cl 3 S Cor( 2S) 1.99978 -10.19340 41 Cl 3 S Val( 3S) 1.88732 -1.08750 42 Cl 3 S Ryd( 4S) 0.00019 0.70074 43 Cl 3 S Ryd( 5S) 0.00002 4.25534 44 Cl 3 px Cor( 2p) 1.99995 -7.22396 45 Cl 3 px Val( 3p) 1.78355 -0.36349 46 Cl 3 px Ryd( 4p) 0.00111 0.52024 47 Cl 3 py Cor( 2p) 1.99998 -7.22148 48 Cl 3 py Val( 3p) 1.89043 -0.34389 49 Cl 3 py Ryd( 4p) 0.00041 0.58522 50 Cl 3 pz Cor( 2p) 1.99999 -7.22075 51 Cl 3 pz Val( 3p) 1.92538 -0.33814 52 Cl 3 pz Ryd( 4p) 0.00036 0.51402 53 Cl 3 dxy Ryd( 3d) 0.00209 0.98803 54 Cl 3 dxz Ryd( 3d) 0.00097 0.88502 55 Cl 3 dyz Ryd( 3d) 0.00029 0.86453 56 Cl 3 dx2y2 Ryd( 3d) 0.00170 0.94463 57 Cl 3 dz2 Ryd( 3d) 0.00080 0.91625 58 Cl 4 S Cor( 1S) 2.00000 -100.47883 59 Cl 4 S Cor( 2S) 1.99978 -10.19340 60 Cl 4 S Val( 3S) 1.88732 -1.08750 61 Cl 4 S Ryd( 4S) 0.00019 0.70074 62 Cl 4 S Ryd( 5S) 0.00002 4.25534 63 Cl 4 px Cor( 2p) 1.99995 -7.22396 64 Cl 4 px Val( 3p) 1.78355 -0.36349 65 Cl 4 px Ryd( 4p) 0.00111 0.52024 66 Cl 4 py Cor( 2p) 1.99998 -7.22148 67 Cl 4 py Val( 3p) 1.89043 -0.34389 68 Cl 4 py Ryd( 4p) 0.00041 0.58522 69 Cl 4 pz Cor( 2p) 1.99999 -7.22075 70 Cl 4 pz Val( 3p) 1.92538 -0.33814 71 Cl 4 pz Ryd( 4p) 0.00036 0.51402 72 Cl 4 dxy Ryd( 3d) 0.00209 0.98803 73 Cl 4 dxz Ryd( 3d) 0.00097 0.88502 74 Cl 4 dyz Ryd( 3d) 0.00029 0.86453 75 Cl 4 dx2y2 Ryd( 3d) 0.00170 0.94463 76 Cl 4 dz2 Ryd( 3d) 0.00080 0.91625 77 Br 5 S Cor( 1S) 2.00000 -476.57086 78 Br 5 S Cor( 2S) 1.99992 -68.05507 79 Br 5 S Cor( 3S) 1.99979 -8.33509 80 Br 5 S Val( 4S) 1.88571 -1.14553 81 Br 5 S Ryd( 6S) 0.00021 19.34492 82 Br 5 S Ryd( 5S) 0.00017 0.61105 83 Br 5 S Ryd( 8S) 0.00000 44.83923 84 Br 5 S Ryd( 7S) 0.00000 21.98654 85 Br 5 px Cor( 2p) 1.99999 -55.10668 86 Br 5 px Cor( 3p) 1.99992 -7.84143 87 Br 5 px Val( 4p) 1.73928 -0.33578 88 Br 5 px Ryd( 5p) 0.00069 0.78541 89 Br 5 py Cor( 2p) 1.99999 -55.10576 90 Br 5 py Cor( 3p) 1.99996 -7.83859 91 Br 5 py Val( 4p) 1.86005 -0.32137 92 Br 5 py Ryd( 5p) 0.00029 0.72721 93 Br 5 pz Cor( 2p) 2.00000 -55.10529 94 Br 5 pz Cor( 3p) 1.99998 -7.83742 95 Br 5 pz Val( 4p) 1.91221 -0.31590 96 Br 5 pz Ryd( 5p) 0.00020 0.55815 97 Br 5 dxy Cor( 3d) 1.99996 -2.66365 98 Br 5 dxy Ryd( 4d) 0.00240 0.68210 99 Br 5 dxz Cor( 3d) 1.99998 -2.66237 100 Br 5 dxz Ryd( 4d) 0.00189 0.51945 101 Br 5 dyz Cor( 3d) 1.99999 -2.65967 102 Br 5 dyz Ryd( 4d) 0.00063 0.47482 103 Br 5 dx2y2 Cor( 3d) 1.99997 -2.66360 104 Br 5 dx2y2 Ryd( 4d) 0.00245 0.59998 105 Br 5 dz2 Cor( 3d) 1.99998 -2.66022 106 Br 5 dz2 Ryd( 4d) 0.00077 0.54907 107 Br 6 S Cor( 1S) 2.00000 -476.57086 108 Br 6 S Cor( 2S) 1.99992 -68.05507 109 Br 6 S Cor( 3S) 1.99979 -8.33509 110 Br 6 S Val( 4S) 1.88571 -1.14553 111 Br 6 S Ryd( 6S) 0.00021 19.34492 112 Br 6 S Ryd( 5S) 0.00017 0.61105 113 Br 6 S Ryd( 8S) 0.00000 44.83924 114 Br 6 S Ryd( 7S) 0.00000 21.98653 115 Br 6 px Cor( 2p) 1.99999 -55.10668 116 Br 6 px Cor( 3p) 1.99992 -7.84143 117 Br 6 px Val( 4p) 1.73928 -0.33578 118 Br 6 px Ryd( 5p) 0.00069 0.78541 119 Br 6 py Cor( 2p) 1.99999 -55.10576 120 Br 6 py Cor( 3p) 1.99996 -7.83859 121 Br 6 py Val( 4p) 1.86005 -0.32137 122 Br 6 py Ryd( 5p) 0.00029 0.72721 123 Br 6 pz Cor( 2p) 2.00000 -55.10529 124 Br 6 pz Cor( 3p) 1.99998 -7.83742 125 Br 6 pz Val( 4p) 1.91221 -0.31590 126 Br 6 pz Ryd( 5p) 0.00020 0.55815 127 Br 6 dxy Cor( 3d) 1.99996 -2.66365 128 Br 6 dxy Ryd( 4d) 0.00240 0.68210 129 Br 6 dxz Cor( 3d) 1.99998 -2.66237 130 Br 6 dxz Ryd( 4d) 0.00189 0.51945 131 Br 6 dyz Cor( 3d) 1.99999 -2.65967 132 Br 6 dyz Ryd( 4d) 0.00063 0.47482 133 Br 6 dx2y2 Cor( 3d) 1.99997 -2.66360 134 Br 6 dx2y2 Ryd( 4d) 0.00245 0.59998 135 Br 6 dz2 Cor( 3d) 1.99998 -2.66022 136 Br 6 dz2 Ryd( 4d) 0.00077 0.54907 137 Cl 7 S Cor( 1S) 2.00000 -100.50926 138 Cl 7 S Cor( 2S) 1.99979 -10.28388 139 Cl 7 S Val( 3S) 1.86790 -1.12263 140 Cl 7 S Ryd( 4S) 0.00063 0.73379 141 Cl 7 S Ryd( 5S) 0.00001 4.20444 142 Cl 7 px Cor( 2p) 1.99999 -7.27432 143 Cl 7 px Val( 3p) 1.95288 -0.39071 144 Cl 7 px Ryd( 4p) 0.00013 0.53264 145 Cl 7 py Cor( 2p) 1.99994 -7.27816 146 Cl 7 py Val( 3p) 1.76722 -0.40817 147 Cl 7 py Ryd( 4p) 0.00017 0.65932 148 Cl 7 pz Cor( 2p) 1.99997 -7.27762 149 Cl 7 pz Val( 3p) 1.83876 -0.41719 150 Cl 7 pz Ryd( 4p) 0.00024 0.53861 151 Cl 7 dxy Ryd( 3d) 0.00029 0.82159 152 Cl 7 dxz Ryd( 3d) 0.00119 0.81796 153 Cl 7 dyz Ryd( 3d) 0.00336 0.98287 154 Cl 7 dx2y2 Ryd( 3d) 0.00046 0.87278 155 Cl 7 dz2 Ryd( 3d) 0.00194 0.84568 156 Cl 8 S Cor( 1S) 2.00000 -100.50926 157 Cl 8 S Cor( 2S) 1.99979 -10.28388 158 Cl 8 S Val( 3S) 1.86790 -1.12263 159 Cl 8 S Ryd( 4S) 0.00063 0.73379 160 Cl 8 S Ryd( 5S) 0.00001 4.20444 161 Cl 8 px Cor( 2p) 1.99999 -7.27432 162 Cl 8 px Val( 3p) 1.95288 -0.39071 163 Cl 8 px Ryd( 4p) 0.00013 0.53264 164 Cl 8 py Cor( 2p) 1.99994 -7.27816 165 Cl 8 py Val( 3p) 1.76722 -0.40817 166 Cl 8 py Ryd( 4p) 0.00017 0.65932 167 Cl 8 pz Cor( 2p) 1.99997 -7.27762 168 Cl 8 pz Val( 3p) 1.83876 -0.41719 169 Cl 8 pz Ryd( 4p) 0.00024 0.53861 170 Cl 8 dxy Ryd( 3d) 0.00029 0.82159 171 Cl 8 dxz Ryd( 3d) 0.00119 0.81796 172 Cl 8 dyz Ryd( 3d) 0.00336 0.98287 173 Cl 8 dx2y2 Ryd( 3d) 0.00046 0.87278 174 Cl 8 dz2 Ryd( 3d) 0.00194 0.84568 WARNING: Population inversion found on atom Br 5 Population inversion found on atom Br 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.33558 9.99926 1.59176 0.07340 11.66442 Al 2 1.33558 9.99926 1.59176 0.07340 11.66442 Cl 3 -0.49431 9.99970 7.48668 0.00793 17.49431 Cl 4 -0.49431 9.99970 7.48668 0.00793 17.49431 Br 5 -0.40641 27.99945 7.39725 0.00971 35.40641 Br 6 -0.40641 27.99945 7.39725 0.00971 35.40641 Cl 7 -0.43487 9.99969 7.42677 0.00841 17.43487 Cl 8 -0.43487 9.99969 7.42677 0.00841 17.43487 ======================================================================= * Total * 0.00000 115.99618 47.80492 0.19890 164.00000 Natural Population -------------------------------------------------------- Core 115.99618 ( 99.9967% of 116) Valence 47.80492 ( 99.5936% of 48) Natural Minimal Basis 163.80110 ( 99.8787% of 164) Natural Rydberg Basis 0.19890 ( 0.1213% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.62)3p( 0.97)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.62)3p( 0.97)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) Br 5 [core]4S( 1.89)4p( 5.51)4d( 0.01) Br 6 [core]4S( 1.89)4p( 5.51)4d( 0.01) Cl 7 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 8 [core]3S( 1.87)3p( 5.56)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.96581 1.03419 58 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 115.99616 ( 99.997% of 116) Valence Lewis 46.96965 ( 97.853% of 48) ================== ============================ Total Lewis 162.96581 ( 99.369% of 164) ----------------------------------------------------- Valence non-Lewis 0.84550 ( 0.516% of 164) Rydberg non-Lewis 0.18869 ( 0.115% of 164) ================== ============================ Total non-Lewis 1.03419 ( 0.631% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97667) BD ( 1)Al 1 -Cl 3 ( 17.23%) 0.4151*Al 1 s( 29.51%)p 2.30( 67.83%)d 0.09( 2.65%) 0.0000 0.0001 -0.5431 0.0119 0.0016 0.0000 -0.7051 -0.0459 0.0000 -0.4223 -0.0259 0.0000 0.0000 0.0000 -0.1125 0.0000 0.0000 -0.0933 0.0719 ( 82.77%) 0.9098*Cl 3 s( 28.86%)p 2.46( 70.96%)d 0.01( 0.18%) 0.0000 0.0000 -0.5372 0.0004 0.0025 0.0000 0.7451 -0.0232 0.0000 0.3921 -0.0090 0.0000 0.0000 0.0000 -0.0306 0.0000 0.0000 -0.0205 0.0209 2. (1.97140) BD ( 1)Al 1 -Br 5 ( 20.28%) 0.4503*Al 1 s( 30.25%)p 2.23( 67.51%)d 0.07( 2.24%) 0.0000 -0.0001 0.5500 -0.0026 0.0024 0.0000 -0.6876 -0.0511 0.0001 0.4459 0.0294 0.0000 0.0000 0.0000 -0.1109 0.0000 0.0000 0.0782 -0.0628 ( 79.72%) 0.8929*Br 5 s( 24.27%)p 3.11( 75.54%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 0.4925 -0.0098 0.0012 -0.0002 0.0000 0.0000 0.0000 0.7532 0.0187 0.0000 0.0000 -0.4332 -0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0182 0.0000 -0.0210 3. (1.96834) BD ( 1)Al 1 -Cl 7 ( 11.99%) 0.3463*Al 1 s( 20.06%)p 3.82( 76.73%)d 0.16( 3.21%) 0.0000 -0.0010 0.4477 0.0135 -0.0009 0.0000 -0.0055 0.0001 0.0003 -0.5379 -0.0175 0.0002 0.6894 0.0484 -0.0004 -0.0016 -0.1497 -0.0879 0.0448 ( 88.01%) 0.9381*Cl 7 s( 22.42%)p 3.45( 77.45%)d 0.01( 0.13%) 0.0000 -0.0002 0.4734 0.0075 -0.0008 0.0000 -0.0026 -0.0002 0.0000 0.7064 0.0009 0.0000 -0.5248 0.0048 0.0000 0.0001 -0.0305 -0.0101 0.0178 4. (1.96834) BD ( 1)Al 1 -Cl 8 ( 11.99%) 0.3463*Al 1 s( 20.06%)p 3.82( 76.73%)d 0.16( 3.21%) 0.0000 -0.0010 0.4477 0.0135 -0.0009 0.0000 -0.0055 0.0001 0.0003 -0.5379 -0.0175 -0.0002 -0.6894 -0.0484 -0.0004 0.0016 0.1497 -0.0879 0.0448 ( 88.01%) 0.9381*Cl 8 s( 22.42%)p 3.45( 77.45%)d 0.01( 0.13%) 0.0000 -0.0002 0.4734 0.0075 -0.0008 0.0000 -0.0026 -0.0002 0.0000 0.7064 0.0009 0.0000 0.5248 -0.0048 0.0000 -0.0001 0.0305 -0.0101 0.0178 5. (1.97667) BD ( 1)Al 2 -Cl 4 ( 17.23%) 0.4151*Al 2 s( 29.51%)p 2.30( 67.83%)d 0.09( 2.65%) 0.0000 -0.0001 0.5431 -0.0119 -0.0016 0.0000 -0.7051 -0.0459 0.0000 -0.4223 -0.0259 0.0000 0.0000 0.0000 0.1125 0.0000 0.0000 0.0933 -0.0719 ( 82.77%) 0.9098*Cl 4 s( 28.86%)p 2.46( 70.96%)d 0.01( 0.18%) 0.0000 0.0000 0.5372 -0.0004 -0.0025 0.0000 0.7451 -0.0232 0.0000 0.3921 -0.0090 0.0000 0.0000 0.0000 0.0306 0.0000 0.0000 0.0205 -0.0209 6. (1.97140) BD ( 1)Al 2 -Br 6 ( 20.28%) 0.4503*Al 2 s( 30.25%)p 2.23( 67.51%)d 0.07( 2.24%) 0.0000 0.0001 -0.5500 0.0026 -0.0024 0.0000 -0.6876 -0.0511 0.0001 0.4459 0.0294 0.0000 0.0000 0.0000 0.1109 0.0000 0.0000 -0.0782 0.0628 ( 79.72%) 0.8929*Br 6 s( 24.27%)p 3.11( 75.54%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 -0.4925 0.0098 -0.0012 0.0002 0.0000 0.0000 0.0000 0.7532 0.0187 0.0000 0.0000 -0.4332 -0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0335 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0182 0.0000 0.0210 7. (1.96834) BD ( 1)Al 2 -Cl 7 ( 11.99%) 0.3463*Al 2 s( 20.06%)p 3.82( 76.73%)d 0.16( 3.21%) 0.0000 0.0010 -0.4477 -0.0135 0.0009 0.0000 -0.0055 0.0001 0.0003 -0.5379 -0.0175 -0.0002 -0.6894 -0.0484 0.0004 -0.0016 -0.1497 0.0879 -0.0448 ( 88.01%) 0.9381*Cl 7 s( 22.42%)p 3.45( 77.45%)d 0.01( 0.13%) 0.0000 0.0002 -0.4734 -0.0075 0.0008 0.0000 -0.0026 -0.0002 0.0000 0.7064 0.0009 0.0000 0.5248 -0.0048 0.0000 0.0001 -0.0305 0.0101 -0.0178 8. (1.96834) BD ( 1)Al 2 -Cl 8 ( 11.99%) 0.3463*Al 2 s( 20.06%)p 3.82( 76.73%)d 0.16( 3.21%) 0.0000 0.0010 -0.4477 -0.0135 0.0009 0.0000 -0.0055 0.0001 0.0003 -0.5379 -0.0175 0.0002 0.6894 0.0484 0.0004 0.0016 0.1497 0.0879 -0.0448 ( 88.01%) 0.9381*Cl 8 s( 22.42%)p 3.45( 77.45%)d 0.01( 0.13%) 0.0000 0.0002 -0.4734 -0.0075 0.0008 0.0000 -0.0026 -0.0002 0.0000 0.7064 0.0009 0.0000 -0.5248 0.0048 0.0000 -0.0001 0.0305 0.0101 -0.0178 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. (1.99946) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 11. (1.99996) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99992) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 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 13. (1.99991) 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 0.0000 0.0001 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. (1.99946) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 16. (1.99996) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99992) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 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 18. (1.99991) 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 0.0000 -0.0001 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 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99995) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -1.0000 0.0001 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. (1.99998) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99995) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 -0.0001 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. (1.99998) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99992) CR ( 2)Br 5 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99979) CR ( 3)Br 5 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 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99999) CR ( 4)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99991) CR ( 5)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99999) CR ( 6)Br 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 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 35. (1.99996) CR ( 7)Br 5 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 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (2.00000) CR ( 8)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 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 37. (1.99998) CR ( 9)Br 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 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 38. (1.99996) CR (10)Br 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99998) CR (11)Br 5 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 0.0003 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99999) CR (12)Br 5 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99997) CR (13)Br 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 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 42. (1.99998) CR (14)Br 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 43. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (1.99992) CR ( 2)Br 6 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (1.99979) CR ( 3)Br 6 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 -0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (1.99999) CR ( 4)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99991) CR ( 5)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.99999) CR ( 6)Br 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 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 49. (1.99996) CR ( 7)Br 6 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 0.0001 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (2.00000) CR ( 8)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 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 51. (1.99998) CR ( 9)Br 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 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 52. (1.99996) CR (10)Br 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (1.99998) CR (11)Br 6 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 -0.0003 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99999) CR (12)Br 6 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (1.99997) CR (13)Br 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0002 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 56. (1.99998) CR (14)Br 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 57. (2.00000) CR ( 1)Cl 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (1.99979) CR ( 2)Cl 7 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. (1.99999) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 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 60. (1.99994) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. (1.99997) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. (2.00000) CR ( 1)Cl 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99979) CR ( 2)Cl 8 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99999) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 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 65. (1.99994) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. (1.99997) CR ( 5)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. (1.98411) LP ( 1)Cl 3 s( 71.12%)p 0.41( 28.86%)d 0.00( 0.02%) 0.0000 -0.0004 0.8433 0.0004 0.0013 0.0002 0.4781 -0.0078 0.0001 0.2449 -0.0034 0.0000 0.0000 0.0000 -0.0091 0.0000 0.0000 -0.0062 0.0065 68. (1.93307) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0050 -0.0004 0.0004 0.0000 -0.4627 -0.0049 0.0000 0.8861 0.0096 0.0000 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0207 0.0004 69. (1.92680) 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 -0.0217 -0.0115 0.0000 0.0000 70. (1.98411) LP ( 1)Cl 4 s( 71.12%)p 0.41( 28.86%)d 0.00( 0.02%) 0.0000 -0.0004 0.8433 0.0004 0.0013 -0.0002 -0.4781 0.0078 -0.0001 -0.2449 0.0034 0.0000 0.0000 0.0000 -0.0091 0.0000 0.0000 -0.0062 0.0065 71. (1.93307) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0050 -0.0004 0.0004 0.0000 0.4627 0.0049 0.0000 -0.8861 -0.0096 0.0000 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0207 0.0004 72. (1.92680) 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 0.0217 0.0115 0.0000 0.0000 73. (1.98213) LP ( 1)Br 5 s( 75.71%)p 0.32( 24.28%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8701 0.0044 -0.0003 0.0000 0.0000 -0.0001 0.0003 -0.4317 -0.0039 0.0000 -0.0001 0.2376 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0000 0.0044 74. (1.92273) LP ( 2)Br 5 s( 0.01%)p 1.00( 99.87%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0080 0.0006 0.0000 0.0001 0.0000 0.0000 0.0000 0.4943 -0.0040 0.0000 0.0000 0.8686 -0.0066 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0163 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0304 0.0000 0.0011 75. (1.91478) LP ( 3)Br 5 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 0.0000 0.0000 0.0000 0.0001 0.0000 0.9993 -0.0090 0.0000 0.0000 -0.0003 0.0308 0.0001 -0.0176 0.0000 0.0000 0.0000 0.0000 76. (1.98213) LP ( 1)Br 6 s( 75.71%)p 0.32( 24.28%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8701 0.0044 -0.0003 0.0000 0.0000 0.0001 -0.0003 0.4317 0.0039 0.0000 0.0001 -0.2376 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0000 0.0044 77. (1.92273) LP ( 2)Br 6 s( 0.01%)p 1.00( 99.87%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0080 0.0006 0.0000 0.0001 0.0000 0.0000 0.0000 -0.4943 0.0040 0.0000 0.0000 -0.8686 0.0066 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0163 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0304 0.0000 0.0011 78. (1.91478) LP ( 3)Br 6 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 0.0000 0.0000 0.0000 0.0001 0.0000 0.9993 -0.0090 0.0000 0.0000 0.0003 -0.0308 -0.0001 0.0176 0.0000 0.0000 0.0000 0.0000 79. (1.98250) LP ( 1)Cl 7 s( 55.17%)p 0.81( 44.80%)d 0.00( 0.03%) 0.0000 -0.0002 0.7427 -0.0084 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.6693 -0.0040 0.0000 0.0000 0.0000 -0.0005 -0.0168 80. (1.95396) LP ( 2)Cl 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0056 0.0000 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0228 -0.0002 0.0000 0.0000 81. (1.98250) LP ( 1)Cl 8 s( 55.17%)p 0.81( 44.80%)d 0.00( 0.03%) 0.0000 -0.0002 0.7427 -0.0084 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6693 0.0040 0.0000 0.0000 0.0000 -0.0005 -0.0168 82. (1.95396) LP ( 2)Cl 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0056 0.0000 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0228 0.0002 0.0000 0.0000 83. (0.02709) RY*( 1)Al 1 s( 0.10%)p99.99( 20.22%)d99.99( 79.68%) 0.0000 0.0000 0.0288 0.0109 -0.0091 0.0000 0.0413 -0.0905 0.0000 0.1967 -0.3919 0.0000 0.0000 0.0000 -0.1343 0.0000 0.0000 -0.8365 0.2811 84. (0.02373) RY*( 2)Al 1 s( 0.00%)p 1.00( 20.91%)d 3.78( 79.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2206 -0.4006 0.0000 -0.0550 0.8876 0.0000 0.0000 85. (0.01903) RY*( 3)Al 1 s( 0.03%)p99.99( 32.30%)d99.99( 67.67%) 0.0000 0.0000 0.0066 0.0144 -0.0073 0.0000 -0.1650 0.5378 0.0000 0.0356 -0.0730 0.0000 0.0000 0.0000 0.8097 0.0000 0.0000 -0.1389 0.0427 86. (0.00911) RY*( 4)Al 1 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 0.0527 0.0000 0.9952 0.0814 0.0000 0.0000 87. (0.00457) RY*( 5)Al 1 s( 0.56%)p99.99( 69.33%)d53.45( 30.11%) 0.0000 0.0000 0.0058 0.0746 -0.0054 0.0000 0.0279 0.7979 0.0000 -0.0016 -0.2365 0.0000 0.0000 0.0000 -0.5275 0.0000 0.0000 0.1345 0.0688 88. (0.00302) RY*( 6)Al 1 s( 3.88%)p 9.57( 37.12%)d15.21( 59.00%) 0.0000 0.0000 0.0196 0.1958 -0.0094 0.0000 -0.0081 -0.2233 0.0000 0.0118 -0.5667 0.0000 0.0000 0.0000 0.1410 0.0000 0.0000 0.4710 0.5901 89. (0.00197) RY*( 7)Al 1 s( 0.00%)p 1.00( 83.26%)d 0.20( 16.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0229 0.9122 0.0000 -0.0815 0.4009 0.0000 0.0000 90. (0.00179) RY*( 8)Al 1 s( 7.14%)p 5.29( 37.79%)d 7.71( 55.07%) 0.0000 0.0000 -0.0182 0.2657 0.0223 0.0000 -0.0074 -0.1065 0.0000 -0.0547 -0.6029 0.0000 0.0000 0.0000 0.0563 0.0000 0.0000 0.0258 -0.7395 91. (0.00061) RY*( 9)Al 1 s( 88.48%)p 0.11( 9.95%)d 0.02( 1.57%) 0.0000 0.0000 -0.0044 0.9405 -0.0175 0.0000 0.0108 0.0064 0.0000 0.0323 0.3135 0.0000 0.0000 0.0000 -0.0131 0.0000 0.0000 -0.1002 0.0740 92. (0.00001) RY*(10)Al 1 s( 99.91%)p 0.00( 0.01%)d 0.00( 0.08%) 93. (0.02709) RY*( 1)Al 2 s( 0.10%)p99.99( 20.22%)d99.99( 79.68%) 0.0000 0.0000 0.0288 0.0109 -0.0091 0.0000 -0.0413 0.0905 0.0000 -0.1967 0.3919 0.0000 0.0000 0.0000 -0.1343 0.0000 0.0000 -0.8365 0.2811 94. (0.02373) RY*( 2)Al 2 s( 0.00%)p 1.00( 20.91%)d 3.78( 79.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2206 0.4006 0.0000 -0.0550 0.8876 0.0000 0.0000 95. (0.01903) RY*( 3)Al 2 s( 0.03%)p99.99( 32.30%)d99.99( 67.67%) 0.0000 0.0000 0.0066 0.0144 -0.0073 0.0000 0.1650 -0.5378 0.0000 -0.0356 0.0730 0.0000 0.0000 0.0000 0.8097 0.0000 0.0000 -0.1389 0.0427 96. (0.00911) RY*( 4)Al 2 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0163 -0.0527 0.0000 0.9952 0.0814 0.0000 0.0000 97. (0.00457) RY*( 5)Al 2 s( 0.56%)p99.99( 69.33%)d53.45( 30.11%) 0.0000 0.0000 0.0058 0.0746 -0.0054 0.0000 -0.0279 -0.7979 0.0000 0.0016 0.2365 0.0000 0.0000 0.0000 -0.5275 0.0000 0.0000 0.1345 0.0688 98. (0.00302) RY*( 6)Al 2 s( 3.88%)p 9.57( 37.12%)d15.21( 59.00%) 0.0000 0.0000 0.0196 0.1958 -0.0094 0.0000 0.0081 0.2233 0.0000 -0.0118 0.5667 0.0000 0.0000 0.0000 0.1410 0.0000 0.0000 0.4710 0.5901 99. (0.00197) RY*( 7)Al 2 s( 0.00%)p 1.00( 83.26%)d 0.20( 16.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0229 0.9122 0.0000 0.0815 -0.4009 0.0000 0.0000 100. (0.00179) RY*( 8)Al 2 s( 7.14%)p 5.29( 37.79%)d 7.71( 55.07%) 0.0000 0.0000 -0.0182 0.2657 0.0223 0.0000 0.0074 0.1065 0.0000 0.0547 0.6029 0.0000 0.0000 0.0000 0.0563 0.0000 0.0000 0.0258 -0.7395 101. (0.00061) RY*( 9)Al 2 s( 88.48%)p 0.11( 9.95%)d 0.02( 1.57%) 0.0000 0.0000 -0.0044 0.9405 -0.0175 0.0000 -0.0108 -0.0064 0.0000 -0.0323 -0.3135 0.0000 0.0000 0.0000 -0.0131 0.0000 0.0000 -0.1002 0.0740 102. (0.00001) RY*(10)Al 2 s( 99.91%)p 0.00( 0.01%)d 0.00( 0.08%) 103. (0.00026) RY*( 1)Cl 3 s( 62.78%)p 0.05( 3.37%)d 0.54( 33.85%) 0.0000 0.0000 0.0014 0.7921 -0.0171 0.0000 -0.0127 -0.0821 0.0000 0.0106 -0.1634 0.0000 0.0000 0.0000 0.3245 0.0000 0.0000 -0.4609 0.1441 104. (0.00014) RY*( 2)Cl 3 s( 13.87%)p 2.38( 33.07%)d 3.82( 53.06%) 0.0000 0.0000 -0.0005 0.3719 0.0200 0.0000 0.0055 -0.2536 0.0000 -0.0119 -0.5160 0.0000 0.0000 0.0000 -0.1981 0.0000 0.0000 0.6922 -0.1105 105. (0.00012) RY*( 3)Cl 3 s( 0.00%)p 1.00( 56.55%)d 0.77( 43.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0075 0.7519 0.0000 0.5881 0.2978 0.0000 0.0000 106. (0.00011) RY*( 4)Cl 3 s( 0.68%)p74.66( 50.55%)d72.05( 48.78%) 0.0000 0.0000 0.0122 -0.0384 0.0717 0.0000 -0.0367 -0.6992 0.0000 -0.0271 0.1203 0.0000 0.0000 0.0000 -0.5294 0.0000 0.0000 -0.2374 0.3888 107. (0.00007) RY*( 5)Cl 3 s( 0.00%)p 1.00( 40.38%)d 1.48( 59.62%) 108. (0.00004) RY*( 6)Cl 3 s( 9.11%)p 7.52( 68.53%)d 2.45( 22.36%) 109. (0.00002) RY*( 7)Cl 3 s( 16.95%)p 2.38( 40.27%)d 2.52( 42.78%) 110. (0.00001) RY*( 8)Cl 3 s( 0.00%)p 1.00( 3.13%)d30.97( 96.87%) 111. (0.00000) RY*( 9)Cl 3 s( 95.47%)p 0.04( 3.58%)d 0.01( 0.95%) 112. (0.00000) RY*(10)Cl 3 s( 1.16%)p 0.75( 0.87%)d84.72( 97.97%) 113. (0.00026) RY*( 1)Cl 4 s( 62.78%)p 0.05( 3.37%)d 0.54( 33.85%) 0.0000 0.0000 0.0014 0.7921 -0.0171 0.0000 0.0127 0.0821 0.0000 -0.0106 0.1634 0.0000 0.0000 0.0000 0.3245 0.0000 0.0000 -0.4609 0.1441 114. (0.00014) RY*( 2)Cl 4 s( 13.87%)p 2.38( 33.07%)d 3.82( 53.06%) 0.0000 0.0000 -0.0005 0.3719 0.0200 0.0000 -0.0055 0.2536 0.0000 0.0119 0.5160 0.0000 0.0000 0.0000 -0.1981 0.0000 0.0000 0.6922 -0.1105 115. (0.00012) RY*( 3)Cl 4 s( 0.00%)p 1.00( 56.55%)d 0.77( 43.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0075 0.7519 0.0000 -0.5881 -0.2978 0.0000 0.0000 116. (0.00011) RY*( 4)Cl 4 s( 0.68%)p74.66( 50.55%)d72.05( 48.78%) 0.0000 0.0000 0.0122 -0.0384 0.0717 0.0000 0.0367 0.6992 0.0000 0.0271 -0.1203 0.0000 0.0000 0.0000 -0.5294 0.0000 0.0000 -0.2374 0.3888 117. (0.00007) RY*( 5)Cl 4 s( 0.00%)p 1.00( 40.38%)d 1.48( 59.62%) 118. (0.00004) RY*( 6)Cl 4 s( 9.11%)p 7.52( 68.53%)d 2.45( 22.36%) 119. (0.00002) RY*( 7)Cl 4 s( 16.95%)p 2.38( 40.27%)d 2.52( 42.78%) 120. (0.00001) RY*( 8)Cl 4 s( 0.00%)p 1.00( 3.13%)d30.97( 96.87%) 121. (0.00000) RY*( 9)Cl 4 s( 95.47%)p 0.04( 3.58%)d 0.01( 0.95%) 122. (0.00000) RY*(10)Cl 4 s( 1.16%)p 0.75( 0.87%)d84.72( 97.97%) 123. (0.00027) RY*( 1)Br 5 s( 59.85%)p 0.39( 23.56%)d 0.28( 16.59%) 0.0000 0.0000 0.0000 0.0001 0.0831 0.7691 -0.0055 0.0003 0.0000 0.0000 0.0079 -0.1734 0.0000 0.0000 0.0106 0.4532 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3401 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1819 0.0000 0.1309 124. (0.00021) RY*( 2)Br 5 s( 2.10%)p 7.44( 15.64%)d39.15( 82.26%) 0.0000 0.0000 0.0000 -0.0145 -0.0361 0.1097 -0.0853 -0.0138 0.0000 0.0000 -0.0423 0.3918 0.0000 0.0000 0.0149 -0.0293 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4978 0.0000 0.0000 0.0000 0.0000 0.0000 0.5936 0.0000 -0.4716 125. (0.00014) RY*( 3)Br 5 s( 1.07%)p34.27( 36.82%)d57.81( 62.11%) 0.0000 0.0000 0.0000 0.0040 0.1023 0.0152 -0.0062 -0.0005 0.0000 0.0000 -0.0020 -0.5186 0.0000 0.0000 -0.0303 0.3135 0.0000 0.0000 0.0000 0.0000 0.0000 0.3776 0.0000 0.0000 0.0000 0.0000 0.0000 0.6915 0.0000 0.0173 126. (0.00009) RY*( 4)Br 5 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 127. (0.00005) RY*( 5)Br 5 s( 0.00%)p 1.00( 87.19%)d 0.15( 12.81%) 128. (0.00004) RY*( 6)Br 5 s( 44.13%)p 0.61( 26.78%)d 0.66( 29.10%) 129. (0.00003) RY*( 7)Br 5 s( 28.45%)p 2.25( 63.93%)d 0.27( 7.63%) 130. (0.00002) RY*( 8)Br 5 s( 0.00%)p 1.00( 12.52%)d 6.99( 87.48%) 131. (0.00001) RY*( 9)Br 5 s( 17.13%)p 0.27( 4.70%)d 4.56( 78.17%) 132. (0.00001) RY*(10)Br 5 s( 50.45%)p 0.55( 27.70%)d 0.43( 21.85%) 133. (0.00000) RY*(11)Br 5 s( 96.87%)p 0.01( 1.17%)d 0.02( 1.95%) 134. (0.00000) RY*(12)Br 5 s( 99.96%)p 0.00( 0.01%)d 0.00( 0.03%) 135. (0.00027) RY*( 1)Br 6 s( 59.85%)p 0.39( 23.56%)d 0.28( 16.59%) 0.0000 0.0000 0.0000 0.0001 0.0831 0.7691 -0.0055 0.0003 0.0000 0.0000 -0.0079 0.1734 0.0000 0.0000 -0.0106 -0.4532 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3401 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1819 0.0000 0.1309 136. (0.00021) RY*( 2)Br 6 s( 2.10%)p 7.44( 15.64%)d39.15( 82.26%) 0.0000 0.0000 0.0000 -0.0145 -0.0361 0.1097 -0.0853 -0.0138 0.0000 0.0000 0.0423 -0.3918 0.0000 0.0000 -0.0149 0.0293 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4978 0.0000 0.0000 0.0000 0.0000 0.0000 0.5936 0.0000 -0.4716 137. (0.00014) RY*( 3)Br 6 s( 1.07%)p34.27( 36.82%)d57.81( 62.11%) 0.0000 0.0000 0.0000 0.0040 0.1023 0.0152 -0.0062 -0.0005 0.0000 0.0000 0.0020 0.5186 0.0000 0.0000 0.0303 -0.3135 0.0000 0.0000 0.0000 0.0000 0.0000 0.3776 0.0000 0.0000 0.0000 0.0000 0.0000 0.6915 0.0000 0.0173 138. (0.00009) RY*( 4)Br 6 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 139. (0.00005) RY*( 5)Br 6 s( 0.00%)p 1.00( 87.19%)d 0.15( 12.81%) 140. (0.00004) RY*( 6)Br 6 s( 44.13%)p 0.61( 26.78%)d 0.66( 29.10%) 141. (0.00003) RY*( 7)Br 6 s( 28.45%)p 2.25( 63.93%)d 0.27( 7.63%) 142. (0.00002) RY*( 8)Br 6 s( 0.00%)p 1.00( 12.52%)d 6.99( 87.48%) 143. (0.00001) RY*( 9)Br 6 s( 17.13%)p 0.27( 4.70%)d 4.56( 78.17%) 144. (0.00001) RY*(10)Br 6 s( 50.45%)p 0.55( 27.70%)d 0.43( 21.85%) 145. (0.00000) RY*(11)Br 6 s( 96.87%)p 0.01( 1.17%)d 0.02( 1.95%) 146. (0.00000) RY*(12)Br 6 s( 99.96%)p 0.00( 0.01%)d 0.00( 0.03%) 147. (0.00039) RY*( 1)Cl 7 s( 0.15%)p57.05( 8.48%)d99.99( 91.38%) 0.0000 0.0000 -0.0002 0.0261 0.0283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0225 -0.2902 -0.1942 0.0000 0.0000 -0.4258 -0.8335 148. (0.00033) RY*( 2)Cl 7 s( 73.39%)p 0.17( 12.20%)d 0.20( 14.42%) 0.0000 0.0000 0.0005 0.8499 0.1070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.3491 0.3713 0.0000 0.0000 0.0748 0.0269 149. (0.00028) RY*( 3)Cl 7 s( 10.97%)p 0.12( 1.31%)d 8.00( 87.72%) 0.0000 0.0000 -0.0001 0.3289 0.0393 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 -0.1140 -0.9069 0.0000 0.0000 0.0993 0.2117 150. (0.00025) RY*( 4)Cl 7 s( 0.00%)p 1.00( 22.02%)d 3.54( 77.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 0.0767 0.0000 0.0387 -0.4613 0.0000 0.0000 0.0000 0.0000 -0.0334 0.8824 0.0000 0.0000 151. (0.00018) RY*( 5)Cl 7 s( 0.00%)p 1.00( 11.90%)d 7.41( 88.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0213 -0.0201 0.0000 -0.0058 -0.3436 0.0000 0.0000 0.0000 0.0000 0.9278 -0.1425 0.0000 0.0000 152. (0.00015) RY*( 6)Cl 7 s( 11.73%)p 3.76( 44.06%)d 3.77( 44.21%) 0.0000 0.0000 -0.0084 0.3374 -0.0579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0200 0.6635 -0.0086 0.0000 0.0000 -0.6551 0.1137 153. (0.00015) RY*( 7)Cl 7 s( 0.00%)p 1.00( 69.58%)d 0.44( 30.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 0.2266 0.0000 0.0168 0.8026 0.0000 0.0000 0.0000 0.0000 0.3655 0.4130 0.0000 0.0000 154. (0.00006) RY*( 8)Cl 7 s( 0.00%)p 1.00( 96.74%)d 0.03( 3.26%) 155. (0.00002) RY*( 9)Cl 7 s( 7.73%)p 3.99( 30.83%)d 7.94( 61.44%) 156. (0.00000) RY*(10)Cl 7 s( 96.03%)p 0.03( 3.25%)d 0.01( 0.72%) 157. (0.00039) RY*( 1)Cl 8 s( 0.15%)p57.05( 8.48%)d99.99( 91.38%) 0.0000 0.0000 -0.0002 0.0261 0.0283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0225 0.2902 -0.1942 0.0000 0.0000 -0.4258 -0.8335 158. (0.00033) RY*( 2)Cl 8 s( 73.39%)p 0.17( 12.20%)d 0.20( 14.42%) 0.0000 0.0000 0.0005 0.8499 0.1070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.3491 0.3713 0.0000 0.0000 0.0748 0.0269 159. (0.00028) RY*( 3)Cl 8 s( 10.97%)p 0.12( 1.31%)d 8.00( 87.72%) 0.0000 0.0000 -0.0001 0.3289 0.0393 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 0.1140 -0.9069 0.0000 0.0000 0.0993 0.2117 160. (0.00025) RY*( 4)Cl 8 s( 0.00%)p 1.00( 22.02%)d 3.54( 77.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 -0.0767 0.0000 -0.0387 0.4613 0.0000 0.0000 0.0000 0.0000 -0.0334 0.8824 0.0000 0.0000 161. (0.00018) RY*( 5)Cl 8 s( 0.00%)p 1.00( 11.90%)d 7.41( 88.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0213 0.0201 0.0000 0.0058 0.3436 0.0000 0.0000 0.0000 0.0000 0.9278 -0.1425 0.0000 0.0000 162. (0.00015) RY*( 6)Cl 8 s( 11.73%)p 3.76( 44.06%)d 3.77( 44.21%) 0.0000 0.0000 -0.0084 0.3374 -0.0579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.6635 -0.0086 0.0000 0.0000 -0.6551 0.1137 163. (0.00015) RY*( 7)Cl 8 s( 0.00%)p 1.00( 69.58%)d 0.44( 30.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 0.2266 0.0000 0.0168 0.8026 0.0000 0.0000 0.0000 0.0000 -0.3655 -0.4130 0.0000 0.0000 164. (0.00006) RY*( 8)Cl 8 s( 0.00%)p 1.00( 96.74%)d 0.03( 3.26%) 165. (0.00002) RY*( 9)Cl 8 s( 7.73%)p 3.99( 30.83%)d 7.94( 61.44%) 166. (0.00000) RY*(10)Cl 8 s( 96.03%)p 0.03( 3.25%)d 0.01( 0.72%) 167. (0.07995) BD*( 1)Al 1 -Cl 3 ( 82.77%) 0.9098*Al 1 s( 29.51%)p 2.30( 67.83%)d 0.09( 2.65%) 0.0000 0.0001 -0.5431 0.0119 0.0016 0.0000 -0.7051 -0.0459 0.0000 -0.4223 -0.0259 0.0000 0.0000 0.0000 -0.1125 0.0000 0.0000 -0.0933 0.0719 ( 17.23%) -0.4151*Cl 3 s( 28.86%)p 2.46( 70.96%)d 0.01( 0.18%) 0.0000 0.0000 -0.5372 0.0004 0.0025 0.0000 0.7451 -0.0232 0.0000 0.3921 -0.0090 0.0000 0.0000 0.0000 -0.0306 0.0000 0.0000 -0.0205 0.0209 168. (0.07292) BD*( 1)Al 1 -Br 5 ( 79.72%) 0.8929*Al 1 s( 30.25%)p 2.23( 67.51%)d 0.07( 2.24%) 0.0000 -0.0001 0.5500 -0.0026 0.0024 0.0000 -0.6876 -0.0511 0.0001 0.4459 0.0294 0.0000 0.0000 0.0000 -0.1109 0.0000 0.0000 0.0782 -0.0628 ( 20.28%) -0.4503*Br 5 s( 24.27%)p 3.11( 75.54%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 0.4925 -0.0098 0.0012 -0.0002 0.0000 0.0000 0.0000 0.7532 0.0187 0.0000 0.0000 -0.4332 -0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0182 0.0000 -0.0210 169. (0.13494) BD*( 1)Al 1 -Cl 7 ( 88.01%) 0.9381*Al 1 s( 20.06%)p 3.82( 76.73%)d 0.16( 3.21%) 0.0000 -0.0010 0.4477 0.0135 -0.0009 0.0000 -0.0055 0.0001 0.0003 -0.5379 -0.0175 0.0002 0.6894 0.0484 -0.0004 -0.0016 -0.1497 -0.0879 0.0448 ( 11.99%) -0.3463*Cl 7 s( 22.42%)p 3.45( 77.45%)d 0.01( 0.13%) 0.0000 -0.0002 0.4734 0.0075 -0.0008 0.0000 -0.0026 -0.0002 0.0000 0.7064 0.0009 0.0000 -0.5248 0.0048 0.0000 0.0001 -0.0305 -0.0101 0.0178 170. (0.13494) BD*( 1)Al 1 -Cl 8 ( 88.01%) 0.9381*Al 1 s( 20.06%)p 3.82( 76.73%)d 0.16( 3.21%) 0.0000 -0.0010 0.4477 0.0135 -0.0009 0.0000 -0.0055 0.0001 0.0003 -0.5379 -0.0175 -0.0002 -0.6894 -0.0484 -0.0004 0.0016 0.1497 -0.0879 0.0448 ( 11.99%) -0.3463*Cl 8 s( 22.42%)p 3.45( 77.45%)d 0.01( 0.13%) 0.0000 -0.0002 0.4734 0.0075 -0.0008 0.0000 -0.0026 -0.0002 0.0000 0.7064 0.0009 0.0000 0.5248 -0.0048 0.0000 -0.0001 0.0305 -0.0101 0.0178 171. (0.07995) BD*( 1)Al 2 -Cl 4 ( 82.77%) 0.9098*Al 2 s( 29.51%)p 2.30( 67.83%)d 0.09( 2.65%) 0.0000 -0.0001 0.5431 -0.0119 -0.0016 0.0000 -0.7051 -0.0459 0.0000 -0.4223 -0.0259 0.0000 0.0000 0.0000 0.1125 0.0000 0.0000 0.0933 -0.0719 ( 17.23%) -0.4151*Cl 4 s( 28.86%)p 2.46( 70.96%)d 0.01( 0.18%) 0.0000 0.0000 0.5372 -0.0004 -0.0025 0.0000 0.7451 -0.0232 0.0000 0.3921 -0.0090 0.0000 0.0000 0.0000 0.0306 0.0000 0.0000 0.0205 -0.0209 172. (0.07292) BD*( 1)Al 2 -Br 6 ( 79.72%) 0.8929*Al 2 s( 30.25%)p 2.23( 67.51%)d 0.07( 2.24%) 0.0000 0.0001 -0.5500 0.0026 -0.0024 0.0000 -0.6876 -0.0511 0.0001 0.4459 0.0294 0.0000 0.0000 0.0000 0.1109 0.0000 0.0000 -0.0782 0.0628 ( 20.28%) -0.4503*Br 6 s( 24.27%)p 3.11( 75.54%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 -0.4925 0.0098 -0.0012 0.0002 0.0000 0.0000 0.0000 0.7532 0.0187 0.0000 0.0000 -0.4332 -0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0335 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0182 0.0000 0.0210 173. (0.13494) BD*( 1)Al 2 -Cl 7 ( 88.01%) 0.9381*Al 2 s( 20.06%)p 3.82( 76.73%)d 0.16( 3.21%) 0.0000 0.0010 -0.4477 -0.0135 0.0009 0.0000 -0.0055 0.0001 0.0003 -0.5379 -0.0175 -0.0002 -0.6894 -0.0484 0.0004 -0.0016 -0.1497 0.0879 -0.0448 ( 11.99%) -0.3463*Cl 7 s( 22.42%)p 3.45( 77.45%)d 0.01( 0.13%) 0.0000 0.0002 -0.4734 -0.0075 0.0008 0.0000 -0.0026 -0.0002 0.0000 0.7064 0.0009 0.0000 0.5248 -0.0048 0.0000 0.0001 -0.0305 0.0101 -0.0178 174. (0.13494) BD*( 1)Al 2 -Cl 8 ( 88.01%) 0.9381*Al 2 s( 20.06%)p 3.82( 76.73%)d 0.16( 3.21%) 0.0000 0.0010 -0.4477 -0.0135 0.0009 0.0000 -0.0055 0.0001 0.0003 -0.5379 -0.0175 0.0002 0.6894 0.0484 0.0004 0.0016 0.1497 0.0879 -0.0448 ( 11.99%) -0.3463*Cl 8 s( 22.42%)p 3.45( 77.45%)d 0.01( 0.13%) 0.0000 0.0002 -0.4734 -0.0075 0.0008 0.0000 -0.0026 -0.0002 0.0000 0.7064 0.0009 0.0000 -0.5248 0.0048 0.0000 -0.0001 0.0305 0.0101 -0.0178 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 27.5 90.0 30.8 3.3 -- -- -- 2. BD ( 1)Al 1 -Br 5 90.0 150.3 90.0 147.2 3.0 -- -- -- 3. BD ( 1)Al 1 -Cl 7 44.6 270.0 37.0 269.4 7.7 126.3 90.2 9.1 4. BD ( 1)Al 1 -Cl 8 135.4 270.0 143.0 269.4 7.7 53.7 90.2 9.1 5. BD ( 1)Al 2 -Cl 4 90.0 207.5 90.0 210.8 3.3 -- -- -- 6. BD ( 1)Al 2 -Br 6 90.0 330.3 90.0 327.2 3.0 -- -- -- 7. BD ( 1)Al 2 -Cl 7 44.6 90.0 37.0 89.4 7.7 126.3 270.2 9.1 8. BD ( 1)Al 2 -Cl 8 135.4 90.0 143.0 89.4 7.7 53.7 270.2 9.1 67. LP ( 1)Cl 3 -- -- 90.0 27.2 -- -- -- -- 68. LP ( 2)Cl 3 -- -- 90.0 117.6 -- -- -- -- 69. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 70. LP ( 1)Cl 4 -- -- 90.0 207.2 -- -- -- -- 71. LP ( 2)Cl 4 -- -- 90.0 297.6 -- -- -- -- 72. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 74. LP ( 2)Br 5 -- -- 90.0 60.4 -- -- -- -- 75. LP ( 3)Br 5 -- -- 0.0 0.0 -- -- -- -- 77. LP ( 2)Br 6 -- -- 90.0 240.4 -- -- -- -- 78. LP ( 3)Br 6 -- -- 0.0 0.0 -- -- -- -- 79. LP ( 1)Cl 7 -- -- 0.0 0.0 -- -- -- -- 80. LP ( 2)Cl 7 -- -- 90.0 0.2 -- -- -- -- 81. LP ( 1)Cl 8 -- -- 180.0 0.0 -- -- -- -- 82. LP ( 2)Cl 8 -- -- 90.0 0.2 -- -- -- -- 169. BD*( 1)Al 1 -Cl 7 44.6 270.0 37.0 269.4 7.7 126.3 90.2 9.1 170. BD*( 1)Al 1 -Cl 8 135.4 270.0 143.0 269.4 7.7 53.7 90.2 9.1 173. BD*( 1)Al 2 -Cl 7 44.6 90.0 37.0 89.4 7.7 126.3 270.2 9.1 174. BD*( 1)Al 2 -Cl 8 135.4 90.0 143.0 89.4 7.7 53.7 270.2 9.1 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 / 83. RY*( 1)Al 1 0.50 1.12 0.021 1. BD ( 1)Al 1 -Cl 3 / 85. RY*( 3)Al 1 0.61 1.10 0.023 1. BD ( 1)Al 1 -Cl 3 /168. BD*( 1)Al 1 -Br 5 0.73 0.81 0.022 1. BD ( 1)Al 1 -Cl 3 /169. BD*( 1)Al 1 -Cl 7 1.90 0.75 0.035 1. BD ( 1)Al 1 -Cl 3 /170. BD*( 1)Al 1 -Cl 8 1.90 0.75 0.035 2. BD ( 1)Al 1 -Br 5 / 85. RY*( 3)Al 1 1.38 1.06 0.034 2. BD ( 1)Al 1 -Br 5 /167. BD*( 1)Al 1 -Cl 3 0.79 0.79 0.023 2. BD ( 1)Al 1 -Br 5 /169. BD*( 1)Al 1 -Cl 7 1.87 0.71 0.033 2. BD ( 1)Al 1 -Br 5 /170. BD*( 1)Al 1 -Cl 8 1.87 0.71 0.033 3. BD ( 1)Al 1 -Cl 7 / 84. RY*( 2)Al 1 0.52 1.06 0.021 3. BD ( 1)Al 1 -Cl 7 /167. BD*( 1)Al 1 -Cl 3 1.20 0.78 0.028 3. BD ( 1)Al 1 -Cl 7 /168. BD*( 1)Al 1 -Br 5 1.02 0.75 0.025 3. BD ( 1)Al 1 -Cl 7 /170. BD*( 1)Al 1 -Cl 8 2.81 0.70 0.041 3. BD ( 1)Al 1 -Cl 7 /171. BD*( 1)Al 2 -Cl 4 0.54 0.78 0.018 3. BD ( 1)Al 1 -Cl 7 /172. BD*( 1)Al 2 -Br 6 0.67 0.75 0.020 3. BD ( 1)Al 1 -Cl 7 /173. BD*( 1)Al 2 -Cl 7 0.92 0.70 0.023 3. BD ( 1)Al 1 -Cl 7 /174. BD*( 1)Al 2 -Cl 8 2.29 0.70 0.037 4. BD ( 1)Al 1 -Cl 8 / 84. RY*( 2)Al 1 0.52 1.06 0.021 4. BD ( 1)Al 1 -Cl 8 /167. BD*( 1)Al 1 -Cl 3 1.20 0.78 0.028 4. BD ( 1)Al 1 -Cl 8 /168. BD*( 1)Al 1 -Br 5 1.02 0.75 0.025 4. BD ( 1)Al 1 -Cl 8 /169. BD*( 1)Al 1 -Cl 7 2.81 0.70 0.041 4. BD ( 1)Al 1 -Cl 8 /171. BD*( 1)Al 2 -Cl 4 0.54 0.78 0.018 4. BD ( 1)Al 1 -Cl 8 /172. BD*( 1)Al 2 -Br 6 0.67 0.75 0.020 4. BD ( 1)Al 1 -Cl 8 /173. BD*( 1)Al 2 -Cl 7 2.29 0.70 0.037 4. BD ( 1)Al 1 -Cl 8 /174. BD*( 1)Al 2 -Cl 8 0.92 0.70 0.023 5. BD ( 1)Al 2 -Cl 4 / 93. RY*( 1)Al 2 0.50 1.12 0.021 5. BD ( 1)Al 2 -Cl 4 / 95. RY*( 3)Al 2 0.61 1.10 0.023 5. BD ( 1)Al 2 -Cl 4 /172. BD*( 1)Al 2 -Br 6 0.73 0.81 0.022 5. BD ( 1)Al 2 -Cl 4 /173. BD*( 1)Al 2 -Cl 7 1.90 0.75 0.035 5. BD ( 1)Al 2 -Cl 4 /174. BD*( 1)Al 2 -Cl 8 1.90 0.75 0.035 6. BD ( 1)Al 2 -Br 6 / 95. RY*( 3)Al 2 1.38 1.06 0.034 6. BD ( 1)Al 2 -Br 6 /171. BD*( 1)Al 2 -Cl 4 0.79 0.79 0.023 6. BD ( 1)Al 2 -Br 6 /173. BD*( 1)Al 2 -Cl 7 1.87 0.71 0.033 6. BD ( 1)Al 2 -Br 6 /174. BD*( 1)Al 2 -Cl 8 1.87 0.71 0.033 7. BD ( 1)Al 2 -Cl 7 / 94. RY*( 2)Al 2 0.52 1.06 0.021 7. BD ( 1)Al 2 -Cl 7 /167. BD*( 1)Al 1 -Cl 3 0.54 0.78 0.018 7. BD ( 1)Al 2 -Cl 7 /168. BD*( 1)Al 1 -Br 5 0.67 0.75 0.020 7. BD ( 1)Al 2 -Cl 7 /169. BD*( 1)Al 1 -Cl 7 0.92 0.70 0.023 7. BD ( 1)Al 2 -Cl 7 /170. BD*( 1)Al 1 -Cl 8 2.29 0.70 0.037 7. BD ( 1)Al 2 -Cl 7 /171. BD*( 1)Al 2 -Cl 4 1.20 0.78 0.028 7. BD ( 1)Al 2 -Cl 7 /172. BD*( 1)Al 2 -Br 6 1.02 0.75 0.025 7. BD ( 1)Al 2 -Cl 7 /174. BD*( 1)Al 2 -Cl 8 2.81 0.70 0.041 8. BD ( 1)Al 2 -Cl 8 / 94. RY*( 2)Al 2 0.52 1.06 0.021 8. BD ( 1)Al 2 -Cl 8 /167. BD*( 1)Al 1 -Cl 3 0.54 0.78 0.018 8. BD ( 1)Al 2 -Cl 8 /168. BD*( 1)Al 1 -Br 5 0.67 0.75 0.020 8. BD ( 1)Al 2 -Cl 8 /169. BD*( 1)Al 1 -Cl 7 2.29 0.70 0.037 8. BD ( 1)Al 2 -Cl 8 /170. BD*( 1)Al 1 -Cl 8 0.92 0.70 0.023 8. BD ( 1)Al 2 -Cl 8 /171. BD*( 1)Al 2 -Cl 4 1.20 0.78 0.028 8. BD ( 1)Al 2 -Cl 8 /172. BD*( 1)Al 2 -Br 6 1.02 0.75 0.025 8. BD ( 1)Al 2 -Cl 8 /173. BD*( 1)Al 2 -Cl 7 2.81 0.70 0.041 10. CR ( 2)Al 1 /173. BD*( 1)Al 2 -Cl 7 0.93 4.97 0.063 10. CR ( 2)Al 1 /174. BD*( 1)Al 2 -Cl 8 0.93 4.97 0.063 15. CR ( 2)Al 2 /169. BD*( 1)Al 1 -Cl 7 0.93 4.97 0.063 15. CR ( 2)Al 2 /170. BD*( 1)Al 1 -Cl 8 0.93 4.97 0.063 20. CR ( 2)Cl 3 / 83. RY*( 1)Al 1 1.02 10.60 0.093 20. CR ( 2)Cl 3 / 85. RY*( 3)Al 1 1.31 10.57 0.106 25. CR ( 2)Cl 4 / 93. RY*( 1)Al 2 1.02 10.60 0.093 25. CR ( 2)Cl 4 / 95. RY*( 3)Al 2 1.31 10.57 0.106 30. CR ( 2)Br 5 / 85. RY*( 3)Al 1 2.82 68.44 0.394 30. CR ( 2)Br 5 / 87. RY*( 5)Al 1 0.97 68.31 0.230 31. CR ( 3)Br 5 / 85. RY*( 3)Al 1 0.88 8.72 0.079 31. CR ( 3)Br 5 /167. BD*( 1)Al 1 -Cl 3 0.54 8.45 0.062 44. CR ( 2)Br 6 / 95. RY*( 3)Al 2 2.82 68.44 0.394 44. CR ( 2)Br 6 / 97. RY*( 5)Al 2 0.97 68.31 0.230 45. CR ( 3)Br 6 / 95. RY*( 3)Al 2 0.88 8.72 0.079 45. CR ( 3)Br 6 /171. BD*( 1)Al 2 -Cl 4 0.54 8.45 0.062 58. CR ( 2)Cl 7 / 84. RY*( 2)Al 1 0.74 10.68 0.080 58. CR ( 2)Cl 7 / 94. RY*( 2)Al 2 0.74 10.68 0.080 63. CR ( 2)Cl 8 / 84. RY*( 2)Al 1 0.74 10.68 0.080 63. CR ( 2)Cl 8 / 94. RY*( 2)Al 2 0.74 10.68 0.080 67. LP ( 1)Cl 3 / 83. RY*( 1)Al 1 1.21 1.29 0.035 67. LP ( 1)Cl 3 / 85. RY*( 3)Al 1 1.48 1.26 0.039 67. LP ( 1)Cl 3 / 87. RY*( 5)Al 1 0.54 1.14 0.022 67. LP ( 1)Cl 3 / 88. RY*( 6)Al 1 0.62 1.20 0.024 67. LP ( 1)Cl 3 /168. BD*( 1)Al 1 -Br 5 1.16 0.97 0.030 68. LP ( 2)Cl 3 / 83. RY*( 1)Al 1 1.57 0.74 0.031 68. LP ( 2)Cl 3 / 85. RY*( 3)Al 1 1.15 0.72 0.026 68. LP ( 2)Cl 3 / 87. RY*( 5)Al 1 0.57 0.59 0.017 68. LP ( 2)Cl 3 /168. BD*( 1)Al 1 -Br 5 6.40 0.43 0.047 68. LP ( 2)Cl 3 /169. BD*( 1)Al 1 -Cl 7 2.96 0.37 0.030 68. LP ( 2)Cl 3 /170. BD*( 1)Al 1 -Cl 8 2.96 0.37 0.030 69. LP ( 3)Cl 3 / 84. RY*( 2)Al 1 0.96 0.73 0.024 69. LP ( 3)Cl 3 / 86. RY*( 4)Al 1 2.11 0.76 0.036 69. LP ( 3)Cl 3 /169. BD*( 1)Al 1 -Cl 7 6.15 0.37 0.043 69. LP ( 3)Cl 3 /170. BD*( 1)Al 1 -Cl 8 6.15 0.37 0.043 70. LP ( 1)Cl 4 / 93. RY*( 1)Al 2 1.21 1.29 0.035 70. LP ( 1)Cl 4 / 95. RY*( 3)Al 2 1.48 1.26 0.039 70. LP ( 1)Cl 4 / 97. RY*( 5)Al 2 0.54 1.14 0.022 70. LP ( 1)Cl 4 / 98. RY*( 6)Al 2 0.62 1.20 0.024 70. LP ( 1)Cl 4 /172. BD*( 1)Al 2 -Br 6 1.16 0.97 0.030 71. LP ( 2)Cl 4 / 93. RY*( 1)Al 2 1.57 0.74 0.031 71. LP ( 2)Cl 4 / 95. RY*( 3)Al 2 1.15 0.72 0.026 71. LP ( 2)Cl 4 / 97. RY*( 5)Al 2 0.57 0.59 0.017 71. LP ( 2)Cl 4 /172. BD*( 1)Al 2 -Br 6 6.40 0.43 0.047 71. LP ( 2)Cl 4 /173. BD*( 1)Al 2 -Cl 7 2.96 0.37 0.030 71. LP ( 2)Cl 4 /174. BD*( 1)Al 2 -Cl 8 2.96 0.37 0.030 72. LP ( 3)Cl 4 / 94. RY*( 2)Al 2 0.96 0.73 0.024 72. LP ( 3)Cl 4 / 96. RY*( 4)Al 2 2.11 0.76 0.036 72. LP ( 3)Cl 4 /173. BD*( 1)Al 2 -Cl 7 6.15 0.37 0.043 72. LP ( 3)Cl 4 /174. BD*( 1)Al 2 -Cl 8 6.15 0.37 0.043 73. LP ( 1)Br 5 / 85. RY*( 3)Al 1 3.09 1.34 0.057 73. LP ( 1)Br 5 / 87. RY*( 5)Al 1 1.76 1.22 0.042 73. LP ( 1)Br 5 /167. BD*( 1)Al 1 -Cl 3 1.47 1.08 0.036 74. LP ( 2)Br 5 / 83. RY*( 1)Al 1 2.51 0.72 0.038 74. LP ( 2)Br 5 / 88. RY*( 6)Al 1 0.56 0.63 0.017 74. LP ( 2)Br 5 /167. BD*( 1)Al 1 -Cl 3 6.62 0.43 0.048 74. LP ( 2)Br 5 /169. BD*( 1)Al 1 -Cl 7 3.06 0.35 0.030 74. LP ( 2)Br 5 /170. BD*( 1)Al 1 -Cl 8 3.06 0.35 0.030 75. LP ( 3)Br 5 / 84. RY*( 2)Al 1 1.49 0.71 0.029 75. LP ( 3)Br 5 / 86. RY*( 4)Al 1 1.48 0.73 0.030 75. LP ( 3)Br 5 /169. BD*( 1)Al 1 -Cl 7 6.59 0.35 0.043 75. LP ( 3)Br 5 /170. BD*( 1)Al 1 -Cl 8 6.59 0.35 0.043 76. LP ( 1)Br 6 / 95. RY*( 3)Al 2 3.09 1.34 0.057 76. LP ( 1)Br 6 / 97. RY*( 5)Al 2 1.76 1.22 0.042 76. LP ( 1)Br 6 /171. BD*( 1)Al 2 -Cl 4 1.47 1.08 0.036 77. LP ( 2)Br 6 / 93. RY*( 1)Al 2 2.51 0.72 0.038 77. LP ( 2)Br 6 / 98. RY*( 6)Al 2 0.56 0.63 0.017 77. LP ( 2)Br 6 /171. BD*( 1)Al 2 -Cl 4 6.62 0.43 0.048 77. LP ( 2)Br 6 /173. BD*( 1)Al 2 -Cl 7 3.06 0.35 0.030 77. LP ( 2)Br 6 /174. BD*( 1)Al 2 -Cl 8 3.06 0.35 0.030 78. LP ( 3)Br 6 / 94. RY*( 2)Al 2 1.49 0.71 0.029 78. LP ( 3)Br 6 / 96. RY*( 4)Al 2 1.48 0.73 0.030 78. LP ( 3)Br 6 /173. BD*( 1)Al 2 -Cl 7 6.59 0.35 0.043 78. LP ( 3)Br 6 /174. BD*( 1)Al 2 -Cl 8 6.59 0.35 0.043 79. LP ( 1)Cl 7 / 83. RY*( 1)Al 1 0.51 1.21 0.022 79. LP ( 1)Cl 7 / 84. RY*( 2)Al 1 1.00 1.20 0.031 79. LP ( 1)Cl 7 / 93. RY*( 1)Al 2 0.51 1.21 0.022 79. LP ( 1)Cl 7 / 94. RY*( 2)Al 2 1.00 1.20 0.031 80. LP ( 2)Cl 7 /167. BD*( 1)Al 1 -Cl 3 2.80 0.51 0.034 80. LP ( 2)Cl 7 /168. BD*( 1)Al 1 -Br 5 2.64 0.48 0.032 80. LP ( 2)Cl 7 /171. BD*( 1)Al 2 -Cl 4 2.80 0.51 0.034 80. LP ( 2)Cl 7 /172. BD*( 1)Al 2 -Br 6 2.64 0.48 0.032 81. LP ( 1)Cl 8 / 83. RY*( 1)Al 1 0.51 1.21 0.022 81. LP ( 1)Cl 8 / 84. RY*( 2)Al 1 1.00 1.20 0.031 81. LP ( 1)Cl 8 / 93. RY*( 1)Al 2 0.51 1.21 0.022 81. LP ( 1)Cl 8 / 94. RY*( 2)Al 2 1.00 1.20 0.031 82. LP ( 2)Cl 8 /167. BD*( 1)Al 1 -Cl 3 2.80 0.51 0.034 82. LP ( 2)Cl 8 /168. BD*( 1)Al 1 -Br 5 2.64 0.48 0.032 82. LP ( 2)Cl 8 /171. BD*( 1)Al 2 -Cl 4 2.80 0.51 0.034 82. LP ( 2)Cl 8 /172. BD*( 1)Al 2 -Br 6 2.64 0.48 0.032 169. BD*( 1)Al 1 -Cl 7 / 83. RY*( 1)Al 1 1.29 0.37 0.069 169. BD*( 1)Al 1 -Cl 7 / 84. RY*( 2)Al 1 3.21 0.36 0.108 169. BD*( 1)Al 1 -Cl 7 /153. RY*( 7)Cl 7 0.71 0.56 0.068 169. BD*( 1)Al 1 -Cl 7 /167. BD*( 1)Al 1 -Cl 3 1.96 0.08 0.034 169. BD*( 1)Al 1 -Cl 7 /168. BD*( 1)Al 1 -Br 5 2.95 0.05 0.035 170. BD*( 1)Al 1 -Cl 8 / 83. RY*( 1)Al 1 1.29 0.37 0.069 170. BD*( 1)Al 1 -Cl 8 / 84. RY*( 2)Al 1 3.21 0.36 0.108 170. BD*( 1)Al 1 -Cl 8 /163. RY*( 7)Cl 8 0.71 0.56 0.068 170. BD*( 1)Al 1 -Cl 8 /167. BD*( 1)Al 1 -Cl 3 1.96 0.08 0.034 170. BD*( 1)Al 1 -Cl 8 /168. BD*( 1)Al 1 -Br 5 2.95 0.05 0.035 173. BD*( 1)Al 2 -Cl 7 / 93. RY*( 1)Al 2 1.29 0.37 0.069 173. BD*( 1)Al 2 -Cl 7 / 94. RY*( 2)Al 2 3.21 0.36 0.108 173. BD*( 1)Al 2 -Cl 7 /153. RY*( 7)Cl 7 0.71 0.56 0.068 173. BD*( 1)Al 2 -Cl 7 /171. BD*( 1)Al 2 -Cl 4 1.96 0.08 0.034 173. BD*( 1)Al 2 -Cl 7 /172. BD*( 1)Al 2 -Br 6 2.95 0.05 0.035 174. BD*( 1)Al 2 -Cl 8 / 93. RY*( 1)Al 2 1.29 0.37 0.069 174. BD*( 1)Al 2 -Cl 8 / 94. RY*( 2)Al 2 3.21 0.36 0.108 174. BD*( 1)Al 2 -Cl 8 /163. RY*( 7)Cl 8 0.71 0.56 0.068 174. BD*( 1)Al 2 -Cl 8 /171. BD*( 1)Al 2 -Cl 4 1.96 0.08 0.034 174. BD*( 1)Al 2 -Cl 8 /172. BD*( 1)Al 2 -Br 6 2.95 0.05 0.035 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.97667 -0.71734 169(g),170(g),168(g),85(g) 2. BD ( 1)Al 1 -Br 5 1.97140 -0.68014 169(g),170(g),85(g),167(g) 3. BD ( 1)Al 1 -Cl 7 1.96834 -0.66270 170(g),174(v),167(g),168(g) 173(g),172(v),171(v),84(g) 4. BD ( 1)Al 1 -Cl 8 1.96834 -0.66270 169(g),173(v),167(g),168(g) 174(g),172(v),171(v),84(g) 5. BD ( 1)Al 2 -Cl 4 1.97667 -0.71734 173(g),174(g),172(g),95(g) 6. BD ( 1)Al 2 -Br 6 1.97140 -0.68014 173(g),174(g),95(g),171(g) 7. BD ( 1)Al 2 -Cl 7 1.96834 -0.66270 174(g),170(v),171(g),172(g) 169(g),168(v),167(v),94(g) 8. BD ( 1)Al 2 -Cl 8 1.96834 -0.66270 173(g),169(v),171(g),172(g) 170(g),168(v),167(v),94(g) 9. CR ( 1)Al 1 2.00000 -55.44999 10. CR ( 2)Al 1 1.99946 -4.93124 173(v),174(v) 11. CR ( 3)Al 1 1.99996 -2.79496 12. CR ( 4)Al 1 1.99992 -2.79791 13. CR ( 5)Al 1 1.99991 -2.79956 14. CR ( 1)Al 2 2.00000 -55.44999 15. CR ( 2)Al 2 1.99946 -4.93124 169(v),170(v) 16. CR ( 3)Al 2 1.99996 -2.79496 17. CR ( 4)Al 2 1.99992 -2.79791 18. CR ( 5)Al 2 1.99991 -2.79956 19. CR ( 1)Cl 3 2.00000 -100.47885 20. CR ( 2)Cl 3 1.99978 -10.19449 85(v),83(v) 21. CR ( 3)Cl 3 1.99995 -7.22394 22. CR ( 4)Cl 3 1.99998 -7.22148 23. CR ( 5)Cl 3 1.99999 -7.22074 24. CR ( 1)Cl 4 2.00000 -100.47885 25. CR ( 2)Cl 4 1.99978 -10.19449 95(v),93(v) 26. CR ( 3)Cl 4 1.99995 -7.22394 27. CR ( 4)Cl 4 1.99998 -7.22148 28. CR ( 5)Cl 4 1.99999 -7.22074 29. CR ( 1)Br 5 2.00000 -476.57086 30. CR ( 2)Br 5 1.99992 -68.05597 85(v),87(v) 31. CR ( 3)Br 5 1.99979 -8.33595 85(v),167(v) 32. CR ( 4)Br 5 1.99999 -55.10668 33. CR ( 5)Br 5 1.99991 -7.84139 34. CR ( 6)Br 5 1.99999 -55.10575 35. CR ( 7)Br 5 1.99996 -7.83858 36. CR ( 8)Br 5 2.00000 -55.10529 37. CR ( 9)Br 5 1.99998 -7.83742 38. CR ( 10)Br 5 1.99996 -2.66365 39. CR ( 11)Br 5 1.99998 -2.66237 40. CR ( 12)Br 5 1.99999 -2.65967 41. CR ( 13)Br 5 1.99997 -2.66360 42. CR ( 14)Br 5 1.99998 -2.66022 43. CR ( 1)Br 6 2.00000 -476.57086 44. CR ( 2)Br 6 1.99992 -68.05597 95(v),97(v) 45. CR ( 3)Br 6 1.99979 -8.33595 95(v),171(v) 46. CR ( 4)Br 6 1.99999 -55.10668 47. CR ( 5)Br 6 1.99991 -7.84139 48. CR ( 6)Br 6 1.99999 -55.10575 49. CR ( 7)Br 6 1.99996 -7.83858 50. CR ( 8)Br 6 2.00000 -55.10529 51. CR ( 9)Br 6 1.99998 -7.83742 52. CR ( 10)Br 6 1.99996 -2.66365 53. CR ( 11)Br 6 1.99998 -2.66237 54. CR ( 12)Br 6 1.99999 -2.65967 55. CR ( 13)Br 6 1.99997 -2.66360 56. CR ( 14)Br 6 1.99998 -2.66022 57. CR ( 1)Cl 7 2.00000 -100.50927 58. CR ( 2)Cl 7 1.99979 -10.28499 84(v),94(v) 59. CR ( 3)Cl 7 1.99999 -7.27434 60. CR ( 4)Cl 7 1.99994 -7.27814 61. CR ( 5)Cl 7 1.99997 -7.27763 62. CR ( 1)Cl 8 2.00000 -100.50927 63. CR ( 2)Cl 8 1.99979 -10.28499 84(v),94(v) 64. CR ( 3)Cl 8 1.99999 -7.27434 65. CR ( 4)Cl 8 1.99994 -7.27814 66. CR ( 5)Cl 8 1.99997 -7.27763 67. LP ( 1)Cl 3 1.98411 -0.88302 85(v),83(v),168(v),88(v) 87(v) 68. LP ( 2)Cl 3 1.93307 -0.33694 168(v),169(v),170(v),83(v) 85(v),87(v) 69. LP ( 3)Cl 3 1.92680 -0.33833 169(v),170(v),86(v),84(v) 70. LP ( 1)Cl 4 1.98411 -0.88302 95(v),93(v),172(v),98(v) 97(v) 71. LP ( 2)Cl 4 1.93307 -0.33694 172(v),173(v),174(v),93(v) 95(v),97(v) 72. LP ( 3)Cl 4 1.92680 -0.33833 173(v),174(v),96(v),94(v) 73. LP ( 1)Br 5 1.98213 -0.96218 85(v),87(v),167(v) 74. LP ( 2)Br 5 1.92273 -0.31459 167(v),169(v),170(v),83(v) 88(v) 75. LP ( 3)Br 5 1.91478 -0.31595 169(v),170(v),84(v),86(v) 76. LP ( 1)Br 6 1.98213 -0.96218 95(v),97(v),171(v) 77. LP ( 2)Br 6 1.92273 -0.31459 171(v),173(v),174(v),93(v) 98(v) 78. LP ( 3)Br 6 1.91478 -0.31595 173(v),174(v),94(v),96(v) 79. LP ( 1)Cl 7 1.98250 -0.80529 84(v),94(v),83(v),93(v) 80. LP ( 2)Cl 7 1.95396 -0.39093 167(v),171(v),168(v),172(v) 81. LP ( 1)Cl 8 1.98250 -0.80529 84(v),94(v),83(v),93(v) 82. LP ( 2)Cl 8 1.95396 -0.39093 167(v),171(v),168(v),172(v) 83. RY*( 1)Al 1 0.02709 0.40581 84. RY*( 2)Al 1 0.02373 0.39459 85. RY*( 3)Al 1 0.01903 0.37934 86. RY*( 4)Al 1 0.00911 0.41707 87. RY*( 5)Al 1 0.00457 0.25767 88. RY*( 6)Al 1 0.00302 0.32033 89. RY*( 7)Al 1 0.00197 0.21715 90. RY*( 8)Al 1 0.00179 0.33204 91. RY*( 9)Al 1 0.00061 0.20394 92. RY*( 10)Al 1 0.00001 1.96713 93. RY*( 1)Al 2 0.02709 0.40581 94. RY*( 2)Al 2 0.02373 0.39459 95. RY*( 3)Al 2 0.01903 0.37934 96. RY*( 4)Al 2 0.00911 0.41707 97. RY*( 5)Al 2 0.00457 0.25767 98. RY*( 6)Al 2 0.00302 0.32033 99. RY*( 7)Al 2 0.00197 0.21715 100. RY*( 8)Al 2 0.00179 0.33204 101. RY*( 9)Al 2 0.00061 0.20394 102. RY*( 10)Al 2 0.00001 1.96713 103. RY*( 1)Cl 3 0.00026 0.79324 104. RY*( 2)Cl 3 0.00014 0.82278 105. RY*( 3)Cl 3 0.00012 0.61418 106. RY*( 4)Cl 3 0.00011 0.69435 107. RY*( 5)Cl 3 0.00007 0.79684 108. RY*( 6)Cl 3 0.00004 0.76159 109. RY*( 7)Cl 3 0.00002 0.85194 110. RY*( 8)Cl 3 0.00001 0.85275 111. RY*( 9)Cl 3 0.00000 4.13058 112. RY*( 10)Cl 3 0.00000 0.85328 113. RY*( 1)Cl 4 0.00026 0.79324 114. RY*( 2)Cl 4 0.00014 0.82278 115. RY*( 3)Cl 4 0.00012 0.61418 116. RY*( 4)Cl 4 0.00011 0.69435 117. RY*( 5)Cl 4 0.00007 0.79684 118. RY*( 6)Cl 4 0.00004 0.76159 119. RY*( 7)Cl 4 0.00002 0.85194 120. RY*( 8)Cl 4 0.00001 0.85275 121. RY*( 9)Cl 4 0.00000 4.13058 122. RY*( 10)Cl 4 0.00000 0.85328 123. RY*( 1)Br 5 0.00027 0.71067 124. RY*( 2)Br 5 0.00021 0.88266 125. RY*( 3)Br 5 0.00014 0.55278 126. RY*( 4)Br 5 0.00009 0.54552 127. RY*( 5)Br 5 0.00005 0.53814 128. RY*( 6)Br 5 0.00004 4.59771 129. RY*( 7)Br 5 0.00003 4.04876 130. RY*( 8)Br 5 0.00002 0.46880 131. RY*( 9)Br 5 0.00001 3.21405 132. RY*( 10)Br 5 0.00001 10.47489 133. RY*( 11)Br 5 0.00000 43.57431 134. RY*( 12)Br 5 0.00000 22.06746 135. RY*( 1)Br 6 0.00027 0.71067 136. RY*( 2)Br 6 0.00021 0.88266 137. RY*( 3)Br 6 0.00014 0.55278 138. RY*( 4)Br 6 0.00009 0.54552 139. RY*( 5)Br 6 0.00005 0.53814 140. RY*( 6)Br 6 0.00004 4.59771 141. RY*( 7)Br 6 0.00003 4.04876 142. RY*( 8)Br 6 0.00002 0.46880 143. RY*( 9)Br 6 0.00001 3.21405 144. RY*( 10)Br 6 0.00001 10.47489 145. RY*( 11)Br 6 0.00000 43.57431 146. RY*( 12)Br 6 0.00000 22.06746 147. RY*( 1)Cl 7 0.00039 0.76014 148. RY*( 2)Cl 7 0.00033 0.77192 149. RY*( 3)Cl 7 0.00028 0.82618 150. RY*( 4)Cl 7 0.00025 1.06074 151. RY*( 5)Cl 7 0.00018 0.78515 152. RY*( 6)Cl 7 0.00015 0.63060 153. RY*( 7)Cl 7 0.00015 0.59323 154. RY*( 8)Cl 7 0.00006 0.55230 155. RY*( 9)Cl 7 0.00002 0.88270 156. RY*( 10)Cl 7 0.00000 4.14558 157. RY*( 1)Cl 8 0.00039 0.76014 158. RY*( 2)Cl 8 0.00033 0.77192 159. RY*( 3)Cl 8 0.00028 0.82618 160. RY*( 4)Cl 8 0.00025 1.06074 161. RY*( 5)Cl 8 0.00018 0.78515 162. RY*( 6)Cl 8 0.00015 0.63060 163. RY*( 7)Cl 8 0.00015 0.59323 164. RY*( 8)Cl 8 0.00006 0.55230 165. RY*( 9)Cl 8 0.00002 0.88270 166. RY*( 10)Cl 8 0.00000 4.14558 167. BD*( 1)Al 1 -Cl 3 0.07995 0.11415 168. BD*( 1)Al 1 -Br 5 0.07292 0.08872 169. BD*( 1)Al 1 -Cl 7 0.13494 0.03435 173(g),170(g),174(v),84(g) 168(g),167(g),83(g),153(g) 170. BD*( 1)Al 1 -Cl 8 0.13494 0.03435 174(g),169(g),173(v),84(g) 168(g),167(g),83(g),163(g) 171. BD*( 1)Al 2 -Cl 4 0.07995 0.11415 172. BD*( 1)Al 2 -Br 6 0.07292 0.08872 173. BD*( 1)Al 2 -Cl 7 0.13494 0.03435 169(g),174(g),170(v),94(g) 172(g),171(g),93(g),153(g) 174. BD*( 1)Al 2 -Cl 8 0.13494 0.03435 170(g),173(g),169(v),94(g) 172(g),171(g),93(g),163(g) ------------------------------- Total Lewis 162.96581 ( 99.3694%) Valence non-Lewis 0.84550 ( 0.5155%) Rydberg non-Lewis 0.18869 ( 0.1151%) ------------------------------- 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 --- -5.9652 -3.4508 -0.0091 -0.0088 -0.0079 2.1934 Low frequencies --- 14.7011 52.0874 73.8182 Diagonal vibrational polarizability: 67.1235219 95.6953961 34.6813905 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 BU AU AG Frequencies -- 14.7011 52.0874 73.8182 Red. masses -- 43.7317 46.5826 52.3971 Frc consts -- 0.0056 0.0745 0.1682 IR Inten -- 0.3240 0.0129 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.08 -0.10 0.00 0.00 0.00 0.15 0.21 -0.13 0.00 2 13 -0.08 -0.10 0.00 0.00 0.00 0.15 -0.21 0.13 0.00 3 17 0.11 -0.47 0.00 0.00 0.00 0.56 0.32 -0.35 0.00 4 17 0.11 -0.47 0.00 0.00 0.00 0.56 -0.32 0.35 0.00 5 35 0.14 0.29 0.00 0.00 0.00 -0.37 0.04 -0.46 0.00 6 35 0.14 0.29 0.00 0.00 0.00 -0.37 -0.04 0.46 0.00 7 17 -0.37 -0.10 0.00 0.00 0.00 0.15 0.00 0.00 0.08 8 17 -0.37 -0.10 0.00 0.00 0.00 0.15 0.00 0.00 -0.08 4 5 6 AG BG AU Frequencies -- 105.1236 116.0040 121.5515 Red. masses -- 39.1015 36.5246 34.9298 Frc consts -- 0.2546 0.2896 0.3041 IR Inten -- 0.0000 0.0000 7.0568 Atom AN X Y Z X Y Z X Y Z 1 13 0.29 0.06 0.00 0.00 0.00 -0.09 0.00 0.00 -0.33 2 13 -0.29 -0.06 0.00 0.00 0.00 0.09 0.00 0.00 -0.33 3 17 0.02 0.59 0.00 0.00 0.00 -0.24 0.00 0.00 0.40 4 17 -0.02 -0.59 0.00 0.00 0.00 0.24 0.00 0.00 0.40 5 35 0.21 -0.14 0.00 0.00 0.00 0.14 0.00 0.00 0.14 6 35 -0.21 0.14 0.00 0.00 0.00 -0.14 0.00 0.00 0.14 7 17 0.00 0.00 -0.04 -0.64 0.07 0.00 0.00 0.00 -0.46 8 17 0.00 0.00 0.04 0.64 -0.07 0.00 0.00 0.00 -0.46 7 8 9 BU BG BU Frequencies -- 124.1958 160.2094 162.0621 Red. masses -- 37.6451 31.3394 38.9627 Frc consts -- 0.3421 0.4739 0.6029 IR Inten -- 11.7186 0.0000 6.9045 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 0.30 0.00 0.00 0.00 0.53 0.19 0.04 0.00 2 13 0.08 0.30 0.00 0.00 0.00 -0.53 0.19 0.04 0.00 3 17 0.40 -0.29 0.00 0.00 0.00 -0.27 0.07 0.29 0.00 4 17 0.40 -0.29 0.00 0.00 0.00 0.27 0.07 0.29 0.00 5 35 -0.18 -0.12 0.00 0.00 0.00 -0.10 0.15 -0.17 0.00 6 35 -0.18 -0.12 0.00 0.00 0.00 0.10 0.15 -0.17 0.00 7 17 -0.05 0.32 0.00 -0.05 -0.38 0.00 -0.56 0.06 0.00 8 17 -0.05 0.32 0.00 0.05 0.38 0.00 -0.56 0.06 0.00 10 11 12 AG BG BU Frequencies -- 194.8749 265.2566 285.9371 Red. masses -- 36.2898 31.0440 37.8638 Frc consts -- 0.8120 1.2869 1.8240 IR Inten -- 0.0000 0.0000 33.5955 Atom AN X Y Z X Y Z X Y Z 1 13 0.15 0.41 0.00 0.00 0.00 -0.50 -0.15 -0.14 0.00 2 13 -0.15 -0.41 0.00 0.00 0.00 0.50 -0.15 -0.14 0.00 3 17 0.42 0.08 0.00 0.00 0.00 -0.04 -0.33 -0.19 0.00 4 17 -0.42 -0.08 0.00 0.00 0.00 0.04 -0.33 -0.19 0.00 5 35 -0.22 0.04 0.00 0.00 0.00 -0.02 0.18 -0.10 0.00 6 35 0.22 -0.04 0.00 0.00 0.00 0.02 0.18 -0.10 0.00 7 17 0.00 0.00 -0.29 0.00 -0.50 0.00 0.04 0.52 0.00 8 17 0.00 0.00 0.29 0.00 0.50 0.00 0.04 0.52 0.00 13 14 15 AG AU BU Frequencies -- 310.2200 412.8157 430.9127 Red. masses -- 36.7248 29.3400 30.4794 Frc consts -- 2.0823 2.9459 3.3345 IR Inten -- 0.0000 137.4162 412.7185 Atom AN X Y Z X Y Z X Y Z 1 13 0.11 -0.01 0.00 0.00 0.00 0.59 -0.16 0.61 0.00 2 13 -0.11 0.01 0.00 0.00 0.00 0.59 -0.16 0.61 0.00 3 17 0.21 0.14 0.00 0.00 0.00 -0.04 -0.17 -0.11 0.00 4 17 -0.21 -0.14 0.00 0.00 0.00 -0.04 -0.17 -0.11 0.00 5 35 -0.13 0.08 0.00 0.00 0.00 -0.02 0.13 -0.08 0.00 6 35 0.13 -0.08 0.00 0.00 0.00 -0.02 0.13 -0.08 0.00 7 17 0.00 0.00 0.63 0.00 0.00 -0.38 0.02 -0.19 0.00 8 17 0.00 0.00 -0.63 0.00 0.00 -0.38 0.02 -0.19 0.00 16 17 18 AG AG BU Frequencies -- 471.2049 577.6750 585.4593 Red. masses -- 29.8363 29.4269 29.3748 Frc consts -- 3.9031 5.7858 5.9322 IR Inten -- 0.0000 0.0000 306.7629 Atom AN X Y Z X Y Z X Y Z 1 13 -0.20 0.62 0.00 0.60 0.13 0.00 0.62 0.08 0.00 2 13 0.20 -0.62 0.00 -0.60 -0.13 0.00 0.62 0.08 0.00 3 17 -0.12 -0.09 0.00 -0.30 -0.16 0.00 -0.29 -0.14 0.00 4 17 0.12 0.09 0.00 0.30 0.16 0.00 -0.29 -0.14 0.00 5 35 0.12 -0.07 0.00 -0.07 0.03 0.00 -0.07 0.04 0.00 6 35 -0.12 0.07 0.00 0.07 -0.03 0.00 -0.07 0.04 0.00 7 17 0.00 0.00 0.17 0.00 0.00 0.02 -0.02 0.00 0.00 8 17 0.00 0.00 -0.17 0.00 0.00 -0.02 -0.02 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 35 and mass 78.91834 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2884.410417760.873009310.62027 X -0.39423 0.91901 0.00000 Y 0.91901 0.39423 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03003 0.01116 0.00930 Rotational constants (GHZ): 0.62569 0.23254 0.19384 Zero-point vibrational energy 26701.3 (Joules/Mol) 6.38176 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.15 74.94 106.21 151.25 166.90 (Kelvin) 174.89 178.69 230.51 233.17 280.38 381.64 411.40 446.34 593.95 619.99 677.96 831.14 842.34 Zero-point correction= 0.010170 (Hartree/Particle) Thermal correction to Energy= 0.022636 Thermal correction to Enthalpy= 0.023580 Thermal correction to Gibbs Free Energy= -0.033276 Sum of electronic and zero-point Energies= -7469.527412 Sum of electronic and thermal Energies= -7469.514946 Sum of electronic and thermal Enthalpies= -7469.514002 Sum of electronic and thermal Free Energies= -7469.570858 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.204 36.652 119.663 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.322 Vibrational 12.427 30.690 43.875 Vibration 1 0.593 1.986 7.246 Vibration 2 0.596 1.977 4.737 Vibration 3 0.599 1.966 4.049 Vibration 4 0.605 1.945 3.357 Vibration 5 0.608 1.936 3.166 Vibration 6 0.609 1.931 3.076 Vibration 7 0.610 1.929 3.034 Vibration 8 0.622 1.891 2.547 Vibration 9 0.622 1.889 2.526 Vibration 10 0.636 1.847 2.181 Vibration 11 0.671 1.737 1.627 Vibration 12 0.684 1.700 1.498 Vibration 13 0.699 1.654 1.361 Vibration 14 0.777 1.442 0.917 Vibration 15 0.792 1.403 0.856 Vibration 16 0.828 1.314 0.734 Vibration 17 0.934 1.080 0.490 Vibration 18 0.942 1.063 0.475 Q Log10(Q) Ln(Q) Total Bot 0.202195D+16 15.305771 35.242840 Total V=0 0.963011D+20 19.983631 46.014011 Vib (Bot) 0.301866D+01 0.479814 1.104811 Vib (Bot) 1 0.140930D+02 1.149002 2.645675 Vib (Bot) 2 0.396795D+01 0.598566 1.378250 Vib (Bot) 3 0.279244D+01 0.445985 1.026917 Vib (Bot) 4 0.195027D+01 0.290095 0.667968 Vib (Bot) 5 0.176325D+01 0.246313 0.567156 Vib (Bot) 6 0.168064D+01 0.225473 0.519172 Vib (Bot) 7 0.164382D+01 0.215854 0.497023 Vib (Bot) 8 0.126180D+01 0.100991 0.232541 Vib (Bot) 9 0.124666D+01 0.095749 0.220470 Vib (Bot) 10 0.102518D+01 0.010799 0.024866 Vib (Bot) 11 0.730332D+00 -0.136479 -0.314256 Vib (Bot) 12 0.670268D+00 -0.173751 -0.400077 Vib (Bot) 13 0.609467D+00 -0.215050 -0.495171 Vib (Bot) 14 0.427670D+00 -0.368891 -0.849404 Vib (Bot) 15 0.404060D+00 -0.393554 -0.906192 Vib (Bot) 16 0.357600D+00 -0.446602 -1.028340 Vib (Bot) 17 0.264399D+00 -0.577740 -1.330295 Vib (Bot) 18 0.258854D+00 -0.586946 -1.351493 Vib (V=0) 0.143772D+06 5.157674 11.875983 Vib (V=0) 1 0.146018D+02 1.164407 2.681146 Vib (V=0) 2 0.449933D+01 0.653148 1.503929 Vib (V=0) 3 0.333685D+01 0.523337 1.205029 Vib (V=0) 4 0.251334D+01 0.400252 0.921614 Vib (V=0) 5 0.233277D+01 0.367871 0.847055 Vib (V=0) 6 0.225344D+01 0.352845 0.812456 Vib (V=0) 7 0.221818D+01 0.345997 0.796687 Vib (V=0) 8 0.185726D+01 0.268872 0.619100 Vib (V=0) 9 0.184319D+01 0.265571 0.611499 Vib (V=0) 10 0.164061D+01 0.215005 0.495068 Vib (V=0) 11 0.138509D+01 0.141478 0.325766 Vib (V=0) 12 0.133622D+01 0.125877 0.289843 Vib (V=0) 13 0.128832D+01 0.110024 0.253340 Vib (V=0) 14 0.115795D+01 0.063691 0.146653 Vib (V=0) 15 0.114286D+01 0.057992 0.133531 Vib (V=0) 16 0.111472D+01 0.047165 0.108601 Vib (V=0) 17 0.106560D+01 0.027596 0.063541 Vib (V=0) 18 0.106303D+01 0.026546 0.061125 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.258398D+07 6.412290 14.764842 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000052810 0.000046365 0.000000000 2 13 0.000052810 -0.000046365 0.000000000 3 17 0.000044761 0.000023389 0.000000000 4 17 -0.000044761 -0.000023389 0.000000000 5 35 0.000012530 -0.000032572 0.000000000 6 35 -0.000012530 0.000032572 0.000000000 7 17 0.000000000 0.000000000 0.000024670 8 17 0.000000000 0.000000000 -0.000024670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052810 RMS 0.000027862 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 --- 0.00039 0.00528 0.01114 0.01714 0.01922 Eigenvalues --- 0.02083 0.02397 0.03113 0.03962 0.05512 Eigenvalues --- 0.08490 0.12148 0.13969 0.19193 0.24326 Eigenvalues --- 0.28401 0.39212 0.39996 Angle between quadratic step and forces= 59.97 degrees. ClnCor: largest displacement from symmetrization is 4.03D-10 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.69D-27 for atom 7. TrRot= 0.000000 0.000000 0.000000 0.000009 0.000000 0.000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 -0.00005 0.00000 0.00045 0.00040 0.00040 Y1 3.05025 0.00005 0.00000 0.00037 0.00037 3.05062 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00005 0.00000 -0.00045 -0.00040 -0.00040 Y2 -3.05025 -0.00005 0.00000 -0.00037 -0.00037 -3.05062 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.51336 0.00004 0.00000 0.00080 0.00072 3.51408 Y3 4.88183 0.00002 0.00000 0.00025 0.00031 4.88215 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.51336 -0.00004 0.00000 -0.00080 -0.00072 -3.51408 Y4 -4.88183 -0.00002 0.00000 -0.00025 -0.00031 -4.88215 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -3.65772 0.00001 0.00000 0.00000 -0.00008 -3.65781 Y5 5.13804 -0.00003 0.00000 -0.00081 -0.00088 5.13716 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 3.65772 -0.00001 0.00000 0.00000 0.00008 3.65781 Y6 -5.13804 0.00003 0.00000 0.00081 0.00088 -5.13716 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 3.08898 0.00002 0.00000 0.00007 0.00007 3.08905 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 -3.08898 -0.00002 0.00000 -0.00007 -0.00007 -3.08905 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000876 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-6.607605D-08 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,0.,1.614122,0.|Al,0.,-1.614122,0.|C l,1.859188,2.583355,0.|Cl,-1.859188,-2.583355,0.|Br,-1.935583,2.718932 ,0.|Br,1.935583,-2.718932,0.|Cl,0.,0.,1.634618|Cl,0.,0.,-1.634618||Ver sion=EM64W-G09RevD.01|State=1-AG|HF=-7469.5375822|RMSD=1.101e-009|RMSF =2.786e-005|ZeroPoint=0.01017|Thermal=0.0226358|Dipole=0.,0.,0.|Dipole Deriv=1.874279,-0.0610923,0.,-0.0955358,2.2049993,0.,0.,0.,1.2394535,1 .874279,-0.0610923,0.,-0.0955358,2.2049993,0.,0.,0.,1.2394535,-0.85378 69,-0.3093995,0.,-0.2124779,-0.5773644,0.,0.,0.,-0.3114961,-0.8537869, -0.3093995,0.,-0.2124779,-0.5773644,0.,0.,0.,-0.3114961,-0.7090042,0.3 359138,0.,0.2445658,-0.5064479,0.,0.,0.,-0.236156,-0.7090042,0.3359139 ,0.,0.2445658,-0.5064479,0.,0.,0.,-0.236156,-0.3114878,0.034578,0.,0.0 63448,-1.1211869,0.,0.,0.,-0.6918014,-0.3114878,0.034578,0.,0.063448,- 1.1211869,0.,0.,0.,-0.6918014|Polar=121.407016,-5.8307267,124.3276665, 0.,0.,87.1813117|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]|NImag=0||0.25229 493,0.00166512,0.15666402,0.,0.,0.07973497,0.00598550,0.00018749,0.,0. 25229505,0.00018749,-0.02280938,0.,0.00166506,0.15666406,0.,0.,0.03617 972,0.,0.,0.07973497,-0.12624843,-0.05771295,0.,-0.00150351,0.00278827 ,0.,0.13609158,-0.05965506,-0.04019267,0.,0.00011294,0.00308684,0.,0.0 6625606,0.04602346,0.,0.,-0.00917998,0.,0.,-0.00465555,0.,0.,0.0081832 6,-0.00150351,0.00278827,0.,-0.12624843,-0.05771295,0.,-0.00006123,-0. 00059389,0.,0.13609158,0.00011294,0.00308684,0.,-0.05965506,-0.0401926 7,0.,-0.00059389,-0.00062208,0.,0.06625606,0.04602346,0.,0.,-0.0046555 5,0.,0.,-0.00917998,0.,0.,0.00068921,0.,0.,0.00818326,-0.11103110,0.05 543457,0.,-0.00148829,-0.00288072,0.,-0.00798135,0.00238842,0.,0.00098 496,0.00052167,0.,0.12117037,0.05739394,-0.04084587,0.,-0.00006170,0.0 0300154,0.,-0.00150000,0.00219618,0.,-0.00055903,-0.00062151,0.,-0.064 38768,0.04650336,0.,0.,-0.00870770,0.,0.,-0.00440502,0.,0.,0.00267308, 0.,0.,0.00058091,0.,0.,0.00772999,-0.00148829,-0.00288072,0.,-0.111031 21,0.05543463,0.,0.00098496,0.00052167,0.,-0.00798135,0.00238842,0.,-0 .00005416,0.00052181,0.,0.12117048,-0.00006170,0.00300154,0.,0.0573940 1,-0.04084591,0.,-0.00055903,-0.00062151,0.,-0.00150000,0.00219618,0., 0.00052181,-0.00059071,0.,-0.06438774,0.04650340,0.,0.,-0.00440502,0., 0.,-0.00870770,0.,0.,0.00058091,0.,0.,0.00267308,0.,0.,0.00069817,0.,0 .,0.00772999,-0.00900455,0.00025911,-0.00003574,-0.00900455,0.00025911 ,0.00003574,-0.00064101,-0.00451507,0.00308241,-0.00064101,-0.00451507 ,-0.00308241,-0.00080022,0.00429633,-0.00302402,-0.00080022,0.00429633 ,0.00302402,0.01754485,0.00017863,-0.02945224,0.01428195,0.00017863,-0 .02945225,-0.01428195,-0.00433923,-0.00493511,0.00547729,-0.00433923,- 0.00493511,-0.00547729,0.00420096,-0.00482150,0.00542308,0.00420097,-0 .00482150,-0.00542308,-0.00021684,0.07099233,-0.00028017,0.02432476,-0 .04448321,0.00028017,-0.02432476,-0.04448321,0.00100295,0.00249118,0.0 0085454,-0.00100295,-0.00249118,0.00085454,-0.00090156,0.00255782,0.00 071529,0.00090156,-0.00255782,0.00071529,0.,0.,0.10575460,-0.00900455, 0.00025911,0.00003574,-0.00900455,0.00025911,-0.00003574,-0.00064101,- 0.00451507,-0.00308241,-0.00064101,-0.00451507,0.00308241,-0.00080022, 0.00429633,0.00302402,-0.00080022,0.00429633,-0.00302402,0.00334672,0. 00013610,0.,0.01754485,0.00017863,-0.02945224,-0.01428195,0.00017863,- 0.02945225,0.01428195,-0.00433923,-0.00493511,-0.00547729,-0.00433923, -0.00493511,0.00547729,0.00420097,-0.00482150,-0.00542308,0.00420097,- 0.00482150,0.00542308,0.00013610,0.00742538,0.,-0.00021684,0.07099233, 0.00028017,-0.02432476,-0.04448321,-0.00028017,0.02432476,-0.04448321, -0.00100295,-0.00249118,0.00085454,0.00100295,0.00249118,0.00085454,0. 00090156,-0.00255782,0.00071529,-0.00090156,0.00255782,0.00071529,0.,0 .,-0.01992782,0.,0.,0.10575460||0.00005281,-0.00004636,0.,-0.00005281, 0.00004636,0.,-0.00004476,-0.00002339,0.,0.00004476,0.00002339,0.,-0.0 0001253,0.00003257,0.,0.00001253,-0.00003257,0.,0.,0.,-0.00002467,0.,0 .,0.00002467|||@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 14:48:28 2019.