Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7256. 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 15-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xx516\Desktop\isomer 1\xx_al2cl4br2_1_freq.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 0.30911 -1.34239 0.10971 Al 3.77591 -1.34265 0.10766 Br 2.04093 -1.3539 1.89451 Br 2.04389 -1.34921 -1.67869 Cl 4.78601 0.49093 0.1126 Cl 4.80262 -3.16672 0.10746 Cl -0.69857 0.49271 0.1097 Cl -0.72153 -3.16441 0.10542 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 0.309110 -1.342386 0.109709 2 13 0 3.775914 -1.342653 0.107659 3 35 0 2.040934 -1.353896 1.894512 4 35 0 2.043895 -1.349210 -1.678689 5 17 0 4.786011 0.490930 0.112595 6 17 0 4.802618 -3.166723 0.107461 7 17 0 -0.698570 0.492714 0.109696 8 17 0 -0.721530 -3.164413 0.105417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466805 0.000000 3 Br 2.486940 2.490607 0.000000 4 Br 2.491564 2.488166 3.573205 0.000000 5 Cl 4.837737 2.093406 3.756868 3.756862 0.000000 6 Cl 4.849724 2.093168 3.755901 3.755561 3.657694 7 Cl 2.093564 4.836278 3.755052 3.756610 5.484582 8 Cl 2.093327 4.852403 3.756333 3.758400 6.610188 6 7 8 6 Cl 0.000000 7 Cl 6.607159 0.000000 8 Cl 5.524149 3.657202 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733203 0.001648 -0.001310 2 13 0 -1.733601 0.001381 0.000740 3 35 0 0.001379 -0.009862 -1.786113 4 35 0 -0.001582 -0.005176 1.787088 5 17 0 -2.743698 1.834964 -0.004196 6 17 0 -2.760305 -1.822689 0.000938 7 17 0 2.740883 1.836748 -0.001297 8 17 0 2.763843 -1.820379 0.002982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201595 0.2991432 0.2928969 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1770.1710380315 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 6.64D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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. Keep R1 ints in memory in canonical form, NReq=118699583. 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) = -7469.54127544 A.U. after 12 cycles NFock= 12 Conv=0.98D-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 0.14230889D+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 canonical form, NReq=118590659. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 2.79D-14 3.70D-09 XBig12= 1.05D+02 3.63D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.79D-14 3.70D-09 XBig12= 1.14D+01 9.68D-01. 24 vectors produced by pass 2 Test12= 2.79D-14 3.70D-09 XBig12= 1.33D-01 9.74D-02. 24 vectors produced by pass 3 Test12= 2.79D-14 3.70D-09 XBig12= 1.70D-03 1.17D-02. 24 vectors produced by pass 4 Test12= 2.79D-14 3.70D-09 XBig12= 5.95D-06 6.42D-04. 24 vectors produced by pass 5 Test12= 2.79D-14 3.70D-09 XBig12= 2.09D-08 3.06D-05. 13 vectors produced by pass 6 Test12= 2.79D-14 3.70D-09 XBig12= 2.57D-11 1.33D-06. 3 vectors produced by pass 7 Test12= 2.79D-14 3.70D-09 XBig12= 3.62D-14 6.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 160 with 27 vectors. Isotropic polarizability for W= 0.000000 113.32 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.97576-482.97550-101.55261-101.55261-101.55258 Alpha occ. eigenvalues -- -101.55248 -61.93842 -61.93635 -56.45401 -56.45373 Alpha occ. eigenvalues -- -56.45352 -56.45333 -56.45219 -56.45185 -56.17009 Alpha occ. eigenvalues -- -56.17008 -9.47122 -9.47120 -9.47118 -9.47107 Alpha occ. eigenvalues -- -8.64628 -8.64563 -7.23161 -7.23161 -7.23158 Alpha occ. eigenvalues -- -7.23147 -7.22697 -7.22697 -7.22693 -7.22683 Alpha occ. eigenvalues -- -7.22674 -7.22673 -7.22670 -7.22660 -6.59270 Alpha occ. eigenvalues -- -6.59254 -6.59190 -6.59174 -6.58689 -6.58674 Alpha occ. eigenvalues -- -4.24670 -4.24669 -2.80139 -2.80137 -2.80035 Alpha occ. eigenvalues -- -2.80032 -2.79866 -2.79864 -2.71064 -2.71053 Alpha occ. eigenvalues -- -2.71048 -2.71038 -2.70648 -2.70632 -2.70586 Alpha occ. eigenvalues -- -2.70571 -2.70475 -2.70459 -0.84789 -0.83821 Alpha occ. eigenvalues -- -0.82773 -0.82759 -0.82500 -0.81878 -0.48637 Alpha occ. eigenvalues -- -0.48075 -0.42279 -0.42151 -0.41269 -0.40158 Alpha occ. eigenvalues -- -0.39753 -0.37843 -0.36531 -0.36432 -0.35465 Alpha occ. eigenvalues -- -0.35306 -0.35077 -0.34610 -0.34316 -0.33870 Alpha occ. eigenvalues -- -0.33397 -0.33114 Alpha virt. eigenvalues -- -0.06090 -0.05971 -0.03083 0.01494 0.01701 Alpha virt. eigenvalues -- 0.02879 0.03084 0.04265 0.08054 0.09989 Alpha virt. eigenvalues -- 0.13852 0.14275 0.15677 0.15875 0.18775 Alpha virt. eigenvalues -- 0.20778 0.22245 0.26457 0.30959 0.31227 Alpha virt. eigenvalues -- 0.31434 0.32136 0.32363 0.33747 0.34498 Alpha virt. eigenvalues -- 0.36030 0.39202 0.39926 0.40978 0.42041 Alpha virt. eigenvalues -- 0.42766 0.43699 0.45712 0.47071 0.47425 Alpha virt. eigenvalues -- 0.47700 0.48622 0.49873 0.51172 0.52440 Alpha virt. eigenvalues -- 0.55168 0.55341 0.58200 0.58400 0.58845 Alpha virt. eigenvalues -- 0.59274 0.59402 0.61545 0.62528 0.63973 Alpha virt. eigenvalues -- 0.64118 0.64123 0.65788 0.70484 0.71896 Alpha virt. eigenvalues -- 0.72149 0.84796 0.85215 0.85323 0.85340 Alpha virt. eigenvalues -- 0.85396 0.85456 0.85518 0.85679 0.88600 Alpha virt. eigenvalues -- 0.88744 0.92959 0.93245 0.93379 0.93548 Alpha virt. eigenvalues -- 0.93863 0.96718 0.97281 0.97291 1.00667 Alpha virt. eigenvalues -- 1.04982 1.22137 1.22782 1.28089 1.28123 Alpha virt. eigenvalues -- 1.60191 1.70611 2.03155 2.06299 4.24473 Alpha virt. eigenvalues -- 4.26326 4.27758 4.28119 8.66750 8.78939 Alpha virt. eigenvalues -- 75.33686 77.64973 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.97576-482.97550-101.55261-101.55261-101.55258 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S -0.00003 -0.00001 -0.00002 0.00000 0.00000 3 2PX -0.00002 -0.00001 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00001 0.00005 0.00000 0.00000 0.00000 6 3S 0.00021 0.00007 0.00013 0.00002 0.00002 7 3PX -0.00026 -0.00008 0.00003 -0.00001 -0.00001 8 3PY 0.00000 0.00000 -0.00008 0.00000 0.00000 9 3PZ -0.00001 0.00003 0.00000 0.00000 0.00000 10 4S 0.00291 0.00087 -0.00022 -0.00004 -0.00004 11 4PX -0.00115 -0.00034 -0.00009 0.00003 0.00003 12 4PY -0.00001 0.00000 0.00019 -0.00006 0.00006 13 4PZ -0.00032 0.00105 0.00000 0.00000 0.00000 14 5XX -0.00013 -0.00004 -0.00004 0.00000 0.00000 15 5YY -0.00001 0.00000 0.00000 -0.00001 -0.00001 16 5ZZ -0.00020 -0.00006 -0.00005 -0.00001 -0.00001 17 5XY 0.00000 0.00000 -0.00004 0.00000 0.00000 18 5XZ -0.00003 0.00011 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S -0.00003 -0.00001 0.00000 -0.00002 -0.00002 22 2PX 0.00002 0.00001 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00001 0.00005 0.00000 0.00000 0.00000 25 3S 0.00021 0.00006 0.00002 0.00013 0.00013 26 3PX 0.00026 0.00008 0.00001 -0.00003 -0.00003 27 3PY 0.00000 0.00000 0.00000 -0.00008 0.00008 28 3PZ -0.00001 0.00003 0.00000 0.00000 0.00000 29 4S 0.00291 0.00090 -0.00004 -0.00023 -0.00022 30 4PX 0.00114 0.00036 -0.00003 0.00009 0.00008 31 4PY -0.00001 0.00000 -0.00006 0.00019 -0.00019 32 4PZ -0.00032 0.00105 0.00000 0.00000 0.00000 33 5XX -0.00013 -0.00004 0.00000 -0.00004 -0.00004 34 5YY -0.00001 0.00000 -0.00001 0.00000 0.00000 35 5ZZ -0.00020 -0.00006 -0.00001 -0.00005 -0.00005 36 5XY 0.00000 0.00000 0.00000 0.00004 -0.00004 37 5XZ 0.00003 -0.00011 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Br 1S 0.87778 -0.46833 0.00000 0.00000 0.00000 40 2S 0.02891 -0.01515 -0.00001 -0.00001 -0.00001 41 3S -0.03957 0.02022 0.00002 0.00002 0.00002 42 4S -0.03993 0.02037 0.00002 0.00002 0.00002 43 5S -0.01973 0.01122 0.00000 0.00000 0.00000 44 6S -0.02702 0.01005 0.00005 0.00006 0.00006 45 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PZ 0.00003 -0.00001 0.00000 0.00000 0.00000 48 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 8PZ -0.00010 0.00002 0.00000 0.00000 0.00000 51 9PX 0.00000 0.00000 0.00001 -0.00001 -0.00001 52 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 9PZ 0.00050 -0.00010 0.00001 0.00001 0.00001 54 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 10PY -0.00001 0.00000 -0.00001 -0.00001 0.00001 56 10PZ -0.00159 0.00007 0.00000 0.00000 0.00000 57 11XX 0.03825 -0.01941 -0.00002 -0.00002 -0.00002 58 11YY 0.03824 -0.01939 -0.00002 -0.00002 -0.00002 59 11ZZ 0.03824 -0.01941 -0.00002 -0.00002 -0.00002 60 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 12XX 0.01172 -0.00523 -0.00001 -0.00001 -0.00001 64 12YY 0.01182 -0.00533 -0.00001 -0.00001 -0.00001 65 12ZZ 0.01174 -0.00521 -0.00001 -0.00001 -0.00001 66 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 4 Br 1S 0.46841 0.87774 0.00000 0.00000 0.00000 70 2S 0.01558 0.02867 -0.00001 -0.00001 -0.00001 71 3S -0.02161 -0.03883 0.00002 0.00002 0.00002 72 4S -0.02183 -0.03915 0.00002 0.00002 0.00002 73 5S -0.01015 -0.02031 0.00000 0.00000 0.00000 74 6S -0.01684 -0.02338 0.00005 0.00005 0.00005 75 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 7PZ -0.00002 -0.00002 0.00000 0.00000 0.00000 78 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 8PZ 0.00007 0.00007 0.00000 0.00000 0.00000 81 9PX 0.00000 0.00000 0.00001 -0.00001 -0.00001 82 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 9PZ -0.00036 -0.00036 -0.00001 -0.00001 -0.00001 84 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 10PY 0.00000 0.00000 -0.00001 -0.00001 0.00001 86 10PZ 0.00128 0.00095 0.00000 0.00000 0.00000 87 11XX 0.02097 0.03741 -0.00002 -0.00002 -0.00002 88 11YY 0.02097 0.03739 -0.00002 -0.00002 -0.00002 89 11ZZ 0.02096 0.03742 -0.00002 -0.00002 -0.00002 90 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 11XZ 0.00000 0.00000 0.00000 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-0.00002 0.00000 0.00000 0.00000 0.00000 166 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PY 0.00004 0.00000 0.00000 0.00000 0.00000 168 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 156 157 158 159 160 156 8 Cl 1S 2.16061 157 2S -0.16507 2.38949 158 2PX 0.00000 0.00000 2.11332 159 2PY 0.00000 0.00000 0.00000 2.10171 160 2PZ 0.00000 0.00000 0.00000 0.00000 2.11798 161 3S 0.00052 -0.14843 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 -0.10533 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 -0.09490 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10928 165 4S 0.00244 -0.07583 0.00000 0.00000 0.00000 166 4PX 0.00000 0.00000 -0.01456 0.00000 0.00000 167 4PY 0.00000 0.00000 0.00000 -0.01136 0.00000 168 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01622 169 5XX 0.00006 -0.00396 0.00000 0.00000 0.00000 170 5YY 0.00006 -0.00460 0.00000 0.00000 0.00000 171 5ZZ 0.00006 -0.00370 0.00000 0.00000 0.00000 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 161 162 163 164 165 161 3S 1.20563 162 3PX 0.00000 0.97607 163 3PY 0.00000 0.00000 0.88803 164 3PZ 0.00000 0.00000 0.00000 1.00494 165 4S 0.41958 0.00000 0.00000 0.00000 0.24288 166 4PX 0.00000 0.29236 0.00000 0.00000 0.00000 167 4PY 0.00000 0.00000 0.22467 0.00000 0.00000 168 4PZ 0.00000 0.00000 0.00000 0.33282 0.00000 169 5XX -0.01139 0.00000 0.00000 0.00000 -0.00332 170 5YY -0.00536 0.00000 0.00000 0.00000 -0.00376 171 5ZZ -0.01370 0.00000 0.00000 0.00000 -0.00254 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 0.23042 167 4PY 0.00000 0.15346 168 4PZ 0.00000 0.00000 0.28505 169 5XX 0.00000 0.00000 0.00000 0.00144 170 5YY 0.00000 0.00000 0.00000 0.00002 0.00269 171 5ZZ 0.00000 0.00000 0.00000 0.00026 0.00001 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 0.00114 172 5XY 0.00000 0.00169 173 5XZ 0.00000 0.00000 0.00032 174 5YZ 0.00000 0.00000 0.00000 0.00087 Gross orbital populations: 1 1 1 Al 1S 1.99884 2 2S 1.99019 3 2PX 1.98734 4 2PY 1.98870 5 2PZ 1.98724 6 3S 0.88835 7 3PX 0.39857 8 3PY 0.49854 9 3PZ 0.32489 10 4S -0.04654 11 4PX 0.08391 12 4PY 0.03184 13 4PZ 0.07415 14 5XX 0.00395 15 5YY 0.06657 16 5ZZ -0.02489 17 5XY 0.08534 18 5XZ 0.06323 19 5YZ 0.04726 20 2 Al 1S 1.99884 21 2S 1.99019 22 2PX 1.98734 23 2PY 1.98870 24 2PZ 1.98724 25 3S 0.88838 26 3PX 0.39849 27 3PY 0.49868 28 3PZ 0.32488 29 4S -0.04655 30 4PX 0.08395 31 4PY 0.03181 32 4PZ 0.07412 33 5XX 0.00391 34 5YY 0.06664 35 5ZZ -0.02490 36 5XY 0.08534 37 5XZ 0.06321 38 5YZ 0.04728 39 3 Br 1S 2.00287 40 2S 2.19131 41 3S 0.73263 42 4S 1.66234 43 5S 1.20835 44 6S 0.68153 45 7PX 1.99681 46 7PY 1.99732 47 7PZ 1.99697 48 8PX 1.99260 49 8PY 1.99399 50 8PZ 1.99292 51 9PX 0.91155 52 9PY 1.03800 53 9PZ 0.93986 54 10PX 0.72419 55 10PY 0.89245 56 10PZ 0.74004 57 11XX 1.05616 58 11YY 1.05730 59 11ZZ 1.05646 60 11XY 1.99070 61 11XZ 1.99013 62 11YZ 1.99073 63 12XX 0.10282 64 12YY 0.07365 65 12ZZ 0.10363 66 12XY 0.01111 67 12XZ 0.02465 68 12YZ 0.01302 69 4 Br 1S 2.00287 70 2S 2.19131 71 3S 0.73265 72 4S 1.66235 73 5S 1.20821 74 6S 0.68212 75 7PX 1.99681 76 7PY 1.99732 77 7PZ 1.99697 78 8PX 1.99260 79 8PY 1.99399 80 8PZ 1.99292 81 9PX 0.91148 82 9PY 1.03793 83 9PZ 0.93965 84 10PX 0.72460 85 10PY 0.89261 86 10PZ 0.74038 87 11XX 1.05616 88 11YY 1.05730 89 11ZZ 1.05646 90 11XY 1.99070 91 11XZ 1.99014 92 11YZ 1.99073 93 12XX 0.10270 94 12YY 0.07358 95 12ZZ 0.10357 96 12XY 0.01110 97 12XZ 0.02464 98 12YZ 0.01301 99 5 Cl 1S 1.99865 100 2S 1.98842 101 2PX 1.99124 102 2PY 1.99041 103 2PZ 1.99171 104 3S 1.45811 105 3PX 1.23285 106 3PY 1.15261 107 3PZ 1.25861 108 4S 0.53554 109 4PX 0.55790 110 4PY 0.43506 111 4PZ 0.63593 112 5XX -0.01648 113 5YY -0.00383 114 5ZZ -0.02034 115 5XY 0.00443 116 5XZ 0.00058 117 5YZ 0.00157 118 6 Cl 1S 1.99865 119 2S 1.98842 120 2PX 1.99123 121 2PY 1.99043 122 2PZ 1.99171 123 3S 1.45810 124 3PX 1.23173 125 3PY 1.15387 126 3PZ 1.25856 127 4S 0.53544 128 4PX 0.55592 129 4PY 0.43693 130 4PZ 0.63595 131 5XX -0.01632 132 5YY -0.00403 133 5ZZ -0.02033 134 5XY 0.00449 135 5XZ 0.00059 136 5YZ 0.00155 137 7 Cl 1S 1.99865 138 2S 1.98843 139 2PX 1.99124 140 2PY 1.99041 141 2PZ 1.99171 142 3S 1.45810 143 3PX 1.23305 144 3PY 1.15242 145 3PZ 1.25860 146 4S 0.53560 147 4PX 0.55823 148 4PY 0.43486 149 4PZ 0.63601 150 5XX -0.01651 151 5YY -0.00380 152 5ZZ -0.02034 153 5XY 0.00442 154 5XZ 0.00058 155 5YZ 0.00157 156 8 Cl 1S 1.99865 157 2S 1.98842 158 2PX 1.99122 159 2PY 1.99043 160 2PZ 1.99171 161 3S 1.45812 162 3PX 1.23135 163 3PY 1.15421 164 3PZ 1.25855 165 4S 0.53546 166 4PX 0.55550 167 4PY 0.43742 168 4PZ 0.63594 169 5XX -0.01628 170 5YY -0.00409 171 5ZZ -0.02033 172 5XY 0.00450 173 5XZ 0.00060 174 5YZ 0.00155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.206211 -0.003416 0.215453 0.213905 -0.002537 -0.002542 2 Al -0.003416 11.206244 0.214049 0.215251 0.410180 0.410318 3 Br 0.215453 0.214049 34.845791 -0.039391 -0.017418 -0.017444 4 Br 0.213905 0.215251 -0.039391 34.846776 -0.017440 -0.017480 5 Cl -0.002537 0.410180 -0.017418 -0.017440 16.837061 -0.016858 6 Cl -0.002542 0.410318 -0.017444 -0.017480 -0.016858 16.836896 7 Cl 0.410139 -0.002534 -0.017509 -0.017447 0.000010 -0.000002 8 Cl 0.410266 -0.002548 -0.017429 -0.017346 -0.000002 0.000010 7 8 1 Al 0.410139 0.410266 2 Al -0.002534 -0.002548 3 Br -0.017509 -0.017429 4 Br -0.017447 -0.017346 5 Cl 0.000010 -0.000002 6 Cl -0.000002 0.000010 7 Cl 16.837459 -0.016892 8 Cl -0.016892 16.836872 Mulliken charges: 1 1 Al 0.552522 2 Al 0.552455 3 Br -0.166101 4 Br -0.166828 5 Cl -0.192996 6 Cl -0.192898 7 Cl -0.193224 8 Cl -0.192930 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.552522 2 Al 0.552455 3 Br -0.166101 4 Br -0.166828 5 Cl -0.192996 6 Cl -0.192898 7 Cl -0.193224 8 Cl -0.192930 APT charges: 1 1 Al 1.776660 2 Al 1.776700 3 Br -0.603279 4 Br -0.603583 5 Cl -0.586424 6 Cl -0.586769 7 Cl -0.586526 8 Cl -0.586778 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.776660 2 Al 1.776700 3 Br -0.603279 4 Br -0.603583 5 Cl -0.586424 6 Cl -0.586769 7 Cl -0.586526 8 Cl -0.586778 Electronic spatial extent (au): = 3987.6447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0047 Y= -0.0216 Z= -0.0043 Tot= 0.0225 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.4964 YY= -120.3572 ZZ= -105.9267 XY= -0.0092 XZ= -0.0207 YZ= 0.0187 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2363 YY= -4.0971 ZZ= 10.3334 XY= -0.0092 XZ= -0.0207 YZ= 0.0187 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0547 YYY= -0.5136 ZZZ= 0.0023 XYY= -0.0111 XXY= -0.0650 XXZ= 0.0130 XZZ= -0.0059 YZZ= -0.1824 YYZ= 0.0078 XYZ= -0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3005.1561 YYYY= -1155.8979 ZZZZ= -784.1603 XXXY= -0.0415 XXXZ= -0.2888 YYYX= -0.0703 YYYZ= 0.1888 ZZZX= -0.1178 ZZZY= 0.2757 XXYY= -713.9562 XXZZ= -599.9224 YYZZ= -334.4699 XXYZ= 0.1445 YYXZ= -0.0195 ZZXY= -0.0048 N-N= 1.770171038032D+03 E-N=-2.133481339096D+04 KE= 7.429957183807D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.975758 583.752402 2 O -482.975495 583.702670 3 O -101.552613 136.906805 4 O -101.552605 136.906804 5 O -101.552581 136.906805 6 O -101.552476 136.906805 7 O -61.938420 119.371272 8 O -61.936348 119.481465 9 O -56.454005 117.117983 10 O -56.453731 117.125740 11 O -56.453523 117.128010 12 O -56.453325 117.131560 13 O -56.452191 117.135296 14 O -56.451851 117.146247 15 O -56.170090 79.150363 16 O -56.170076 79.150393 17 O -9.471216 21.543759 18 O -9.471203 21.544142 19 O -9.471178 21.544077 20 O -9.471073 21.544040 21 O -8.646275 27.585184 22 O -8.645630 27.601801 23 O -7.231612 20.537551 24 O -7.231609 20.537265 25 O -7.231577 20.538072 26 O -7.231473 20.537763 27 O -7.226969 20.548395 28 O -7.226968 20.548577 29 O -7.226928 20.550965 30 O -7.226827 20.549897 31 O -7.226737 20.546174 32 O -7.226731 20.547662 33 O -7.226698 20.548683 34 O -7.226596 20.547906 35 O -6.592704 26.130276 36 O -6.592544 26.130612 37 O -6.591898 26.134567 38 O -6.591744 26.134718 39 O -6.586894 26.144933 40 O -6.586737 26.145614 41 O -4.246705 10.773604 42 O -4.246685 10.773598 43 O -2.801386 9.817184 44 O -2.801366 9.817169 45 O -2.800347 9.808925 46 O -2.800325 9.810243 47 O -2.798661 9.806666 48 O -2.798642 9.806813 49 O -2.710638 21.385504 50 O -2.710533 21.393749 51 O -2.710481 21.385543 52 O -2.710375 21.393761 53 O -2.706480 21.398846 54 O -2.706321 21.398915 55 O -2.705861 21.399080 56 O -2.705707 21.399094 57 O -2.704748 21.397422 58 O -2.704592 21.397465 59 O -0.847893 3.125282 60 O -0.838210 3.010189 61 O -0.827727 3.139174 62 O -0.827595 3.141638 63 O -0.824995 3.505639 64 O -0.818780 3.864733 65 O -0.486374 2.026503 66 O -0.480750 2.209184 67 O -0.422789 2.085867 68 O -0.421510 2.207257 69 O -0.412695 2.177262 70 O -0.401580 2.327466 71 O -0.397534 2.296767 72 O -0.378434 2.433679 73 O -0.365306 2.250593 74 O -0.364320 2.346165 75 O -0.354650 2.197716 76 O -0.353064 2.290544 77 O -0.350774 2.292125 78 O -0.346101 2.253217 79 O -0.343160 2.386539 80 O -0.338705 2.331949 81 O -0.333969 2.498366 82 O -0.331142 2.473907 83 V -0.060897 2.439545 84 V -0.059712 2.528947 85 V -0.030829 1.569939 86 V 0.014935 1.703373 87 V 0.017007 1.234381 88 V 0.028787 1.430240 89 V 0.030838 1.882314 90 V 0.042652 1.202342 91 V 0.080544 1.089443 92 V 0.099891 0.899710 93 V 0.138523 1.453327 94 V 0.142750 1.211718 95 V 0.156771 1.379739 96 V 0.158748 1.425258 97 V 0.187753 1.566779 98 V 0.207779 1.272155 99 V 0.222447 1.655310 100 V 0.264565 1.727391 101 V 0.309593 1.912987 102 V 0.312268 1.751857 103 V 0.314341 1.708366 104 V 0.321360 1.830122 105 V 0.323635 1.973899 106 V 0.337471 1.635587 107 V 0.344979 1.482140 108 V 0.360305 1.746459 109 V 0.392017 2.524493 110 V 0.399255 2.759984 111 V 0.409782 2.015929 112 V 0.420406 2.174219 113 V 0.427659 2.187640 114 V 0.436990 2.804760 115 V 0.457124 2.241434 116 V 0.470710 2.272029 117 V 0.474245 2.089459 118 V 0.477004 2.070905 119 V 0.486221 1.975945 120 V 0.498726 2.698326 121 V 0.511719 2.885766 122 V 0.524401 2.322763 123 V 0.551676 2.985385 124 V 0.553413 2.730932 125 V 0.581997 3.065926 126 V 0.584000 3.275833 127 V 0.588445 2.779092 128 V 0.592740 2.764488 129 V 0.594017 2.133266 130 V 0.615452 2.815955 131 V 0.625283 3.127065 132 V 0.639731 3.241711 133 V 0.641184 3.139252 134 V 0.641227 3.109357 135 V 0.657877 2.451501 136 V 0.704843 2.971276 137 V 0.718962 2.722396 138 V 0.721486 2.531793 139 V 0.847962 2.821627 140 V 0.852154 2.696824 141 V 0.853235 2.647008 142 V 0.853400 2.625607 143 V 0.853965 2.628300 144 V 0.854562 2.630303 145 V 0.855180 2.700028 146 V 0.856791 2.627253 147 V 0.886004 2.911888 148 V 0.887436 2.735721 149 V 0.929593 2.717042 150 V 0.932445 2.796459 151 V 0.933794 3.102629 152 V 0.935485 2.647679 153 V 0.938627 2.797015 154 V 0.967180 2.958988 155 V 0.972814 2.638712 156 V 0.972910 2.646214 157 V 1.006669 2.785292 158 V 1.049816 3.021916 159 V 1.221369 3.164427 160 V 1.227817 3.153713 161 V 1.280887 3.223102 162 V 1.281230 3.201742 163 V 1.601910 6.551107 164 V 1.706111 6.594409 165 V 2.031547 6.184489 166 V 2.062987 6.160231 167 V 4.244732 14.865414 168 V 4.263256 14.857953 169 V 4.277581 14.845039 170 V 4.281194 14.777448 171 V 8.667497 33.682951 172 V 8.789392 34.040563 173 V 75.336859 346.123093 174 V 77.649727 355.121929 Total kinetic energy from orbitals= 7.429957183807D+03 Exact polarizability: 129.903 -0.024 114.238 0.010 -0.023 95.832 Approx polarizability: 174.389 -0.052 174.850 0.025 -0.032 149.451 ******************************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 -55.48766 2 Al 1 S Cor( 2S) 1.99963 -4.89611 3 Al 1 S Val( 3S) 0.62679 -0.22794 4 Al 1 S Ryd( 4S) 0.00147 0.15549 5 Al 1 S Ryd( 5S) 0.00001 1.99320 6 Al 1 px Cor( 2p) 1.99993 -2.79769 7 Al 1 px Val( 3p) 0.31854 -0.05564 8 Al 1 px Ryd( 4p) 0.00450 0.17496 9 Al 1 py Cor( 2p) 1.99996 -2.79455 10 Al 1 py Val( 3p) 0.32393 -0.02318 11 Al 1 py Ryd( 4p) 0.00779 0.18147 12 Al 1 pz Cor( 2p) 1.99993 -2.79969 13 Al 1 pz Val( 3p) 0.31541 -0.07147 14 Al 1 pz Ryd( 4p) 0.00390 0.14129 15 Al 1 dxy Ryd( 3d) 0.01349 0.65494 16 Al 1 dxz Ryd( 3d) 0.00941 0.63830 17 Al 1 dyz Ryd( 3d) 0.00929 0.48428 18 Al 1 dx2y2 Ryd( 3d) 0.01360 0.60161 19 Al 1 dz2 Ryd( 3d) 0.00508 0.57373 20 Al 2 S Cor( 1S) 2.00000 -55.48763 21 Al 2 S Cor( 2S) 1.99963 -4.89616 22 Al 2 S Val( 3S) 0.62674 -0.22795 23 Al 2 S Ryd( 4S) 0.00147 0.15551 24 Al 2 S Ryd( 5S) 0.00001 1.99320 25 Al 2 px Cor( 2p) 1.99993 -2.79771 26 Al 2 px Val( 3p) 0.31853 -0.05569 27 Al 2 px Ryd( 4p) 0.00449 0.17492 28 Al 2 py Cor( 2p) 1.99996 -2.79457 29 Al 2 py Val( 3p) 0.32394 -0.02313 30 Al 2 py Ryd( 4p) 0.00780 0.18147 31 Al 2 pz Cor( 2p) 1.99993 -2.79971 32 Al 2 pz Val( 3p) 0.31541 -0.07149 33 Al 2 pz Ryd( 4p) 0.00390 0.14127 34 Al 2 dxy Ryd( 3d) 0.01349 0.65487 35 Al 2 dxz Ryd( 3d) 0.00941 0.63821 36 Al 2 dyz Ryd( 3d) 0.00930 0.48428 37 Al 2 dx2y2 Ryd( 3d) 0.01360 0.60175 38 Al 2 dz2 Ryd( 3d) 0.00508 0.57368 39 Br 3 S Cor( 1S) 2.00000 -476.59271 40 Br 3 S Cor( 2S) 1.99993 -67.87378 41 Br 3 S Cor( 3S) 1.99981 -8.65526 42 Br 3 S Val( 4S) 1.87411 -1.16362 43 Br 3 S Ryd( 5S) 0.00149 0.60155 44 Br 3 S Ryd( 7S) 0.00009 24.53721 45 Br 3 S Ryd( 8S) 0.00000 39.59578 46 Br 3 S Ryd( 6S) 0.00000 22.14235 47 Br 3 px Cor( 2p) 1.99999 -54.74885 48 Br 3 px Cor( 3p) 1.99991 -8.29103 49 Br 3 px Val( 4p) 1.71945 -0.36746 50 Br 3 px Ryd( 5p) 0.00013 0.69446 51 Br 3 py Cor( 2p) 2.00000 -54.74661 52 Br 3 py Cor( 3p) 1.99998 -8.28627 53 Br 3 py Val( 4p) 1.94645 -0.35470 54 Br 3 py Ryd( 5p) 0.00013 0.55324 55 Br 3 pz Cor( 2p) 1.99999 -54.74823 56 Br 3 pz Cor( 3p) 1.99995 -8.29054 57 Br 3 pz Val( 4p) 1.79755 -0.37606 58 Br 3 pz Ryd( 5p) 0.00028 0.89883 59 Br 3 dxy Cor( 3d) 1.99999 -2.70646 60 Br 3 dxy Ryd( 4d) 0.00058 0.45356 61 Br 3 dxz Cor( 3d) 1.99994 -2.71054 62 Br 3 dxz Ryd( 4d) 0.00639 0.63488 63 Br 3 dyz Cor( 3d) 1.99999 -2.70585 64 Br 3 dyz Ryd( 4d) 0.00290 0.44267 65 Br 3 dx2y2 Cor( 3d) 1.99998 -2.70649 66 Br 3 dx2y2 Ryd( 4d) 0.00087 0.50339 67 Br 3 dz2 Cor( 3d) 1.99998 -2.70873 68 Br 3 dz2 Ryd( 4d) 0.00457 0.48614 69 Br 4 S Cor( 1S) 2.00000 -476.59266 70 Br 4 S Cor( 2S) 1.99993 -67.88129 71 Br 4 S Cor( 3S) 1.99981 -8.64758 72 Br 4 S Val( 4S) 1.87431 -1.16336 73 Br 4 S Ryd( 5S) 0.00149 0.60261 74 Br 4 S Ryd( 7S) 0.00009 24.57360 75 Br 4 S Ryd( 8S) 0.00000 39.55667 76 Br 4 S Ryd( 6S) 0.00000 22.14015 77 Br 4 px Cor( 2p) 1.99999 -54.74435 78 Br 4 px Cor( 3p) 1.99991 -8.29523 79 Br 4 px Val( 4p) 1.71957 -0.36725 80 Br 4 px Ryd( 5p) 0.00013 0.69447 81 Br 4 py Cor( 2p) 2.00000 -54.74211 82 Br 4 py Cor( 3p) 1.99998 -8.29048 83 Br 4 py Val( 4p) 1.94653 -0.35453 84 Br 4 py Ryd( 5p) 0.00013 0.55326 85 Br 4 pz Cor( 2p) 1.99999 -54.74374 86 Br 4 pz Cor( 3p) 1.99995 -8.29475 87 Br 4 pz Val( 4p) 1.79743 -0.37586 88 Br 4 pz Ryd( 5p) 0.00028 0.89928 89 Br 4 dxy Cor( 3d) 1.99999 -2.70630 90 Br 4 dxy Ryd( 4d) 0.00057 0.45361 91 Br 4 dxz Cor( 3d) 1.99994 -2.71039 92 Br 4 dxz Ryd( 4d) 0.00639 0.63447 93 Br 4 dyz Cor( 3d) 1.99999 -2.70570 94 Br 4 dyz Ryd( 4d) 0.00290 0.44273 95 Br 4 dx2y2 Cor( 3d) 1.99998 -2.70633 96 Br 4 dx2y2 Ryd( 4d) 0.00087 0.50327 97 Br 4 dz2 Cor( 3d) 1.99998 -2.70858 98 Br 4 dz2 Ryd( 4d) 0.00457 0.48622 99 Cl 5 S Cor( 1S) 2.00000 -100.45348 100 Cl 5 S Cor( 2S) 1.99978 -10.21807 101 Cl 5 S Val( 3S) 1.88712 -1.09469 102 Cl 5 S Ryd( 4S) 0.00043 0.69722 103 Cl 5 S Ryd( 5S) 0.00001 4.24629 104 Cl 5 px Cor( 2p) 1.99997 -7.22397 105 Cl 5 px Val( 3p) 1.88473 -0.34670 106 Cl 5 px Ryd( 4p) 0.00050 0.56699 107 Cl 5 py Cor( 2p) 1.99995 -7.22626 108 Cl 5 py Val( 3p) 1.79090 -0.36593 109 Cl 5 py Ryd( 4p) 0.00114 0.50385 110 Cl 5 pz Cor( 2p) 1.99999 -7.22313 111 Cl 5 pz Val( 3p) 1.92326 -0.33980 112 Cl 5 pz Ryd( 4p) 0.00043 0.51923 113 Cl 5 dxy Ryd( 3d) 0.00311 0.95448 114 Cl 5 dxz Ryd( 3d) 0.00041 0.85898 115 Cl 5 dyz Ryd( 3d) 0.00121 0.86889 116 Cl 5 dx2y2 Ryd( 3d) 0.00221 0.90880 117 Cl 5 dz2 Ryd( 3d) 0.00119 0.89838 118 Cl 6 S Cor( 1S) 2.00000 -100.45369 119 Cl 6 S Cor( 2S) 1.99978 -10.21783 120 Cl 6 S Val( 3S) 1.88706 -1.09478 121 Cl 6 S Ryd( 4S) 0.00042 0.69733 122 Cl 6 S Ryd( 5S) 0.00001 4.24626 123 Cl 6 px Cor( 2p) 1.99997 -7.22403 124 Cl 6 px Val( 3p) 1.88336 -0.34703 125 Cl 6 px Ryd( 4p) 0.00050 0.56683 126 Cl 6 py Cor( 2p) 1.99995 -7.22625 127 Cl 6 py Val( 3p) 1.79242 -0.36572 128 Cl 6 py Ryd( 4p) 0.00113 0.50416 129 Cl 6 pz Cor( 2p) 1.99999 -7.22316 130 Cl 6 pz Val( 3p) 1.92324 -0.33985 131 Cl 6 pz Ryd( 4p) 0.00043 0.51908 132 Cl 6 dxy Ryd( 3d) 0.00314 0.95624 133 Cl 6 dxz Ryd( 3d) 0.00043 0.85907 134 Cl 6 dyz Ryd( 3d) 0.00120 0.86873 135 Cl 6 dx2y2 Ryd( 3d) 0.00218 0.90706 136 Cl 6 dz2 Ryd( 3d) 0.00119 0.89830 137 Cl 7 S Cor( 1S) 2.00000 -100.45350 138 Cl 7 S Cor( 2S) 1.99978 -10.21786 139 Cl 7 S Val( 3S) 1.88714 -1.09458 140 Cl 7 S Ryd( 4S) 0.00043 0.69755 141 Cl 7 S Ryd( 5S) 0.00001 4.24635 142 Cl 7 px Cor( 2p) 1.99997 -7.22386 143 Cl 7 px Val( 3p) 1.88502 -0.34656 144 Cl 7 px Ryd( 4p) 0.00049 0.56703 145 Cl 7 py Cor( 2p) 1.99995 -7.22616 146 Cl 7 py Val( 3p) 1.79070 -0.36587 147 Cl 7 py Ryd( 4p) 0.00114 0.50388 148 Cl 7 pz Cor( 2p) 1.99999 -7.22303 149 Cl 7 pz Val( 3p) 1.92331 -0.33971 150 Cl 7 pz Ryd( 4p) 0.00043 0.51922 151 Cl 7 dxy Ryd( 3d) 0.00310 0.95428 152 Cl 7 dxz Ryd( 3d) 0.00041 0.85906 153 Cl 7 dyz Ryd( 3d) 0.00121 0.86899 154 Cl 7 dx2y2 Ryd( 3d) 0.00221 0.90915 155 Cl 7 dz2 Ryd( 3d) 0.00119 0.89847 156 Cl 8 S Cor( 1S) 2.00000 -100.45371 157 Cl 8 S Cor( 2S) 1.99978 -10.21785 158 Cl 8 S Val( 3S) 1.88708 -1.09475 159 Cl 8 S Ryd( 4S) 0.00042 0.69696 160 Cl 8 S Ryd( 5S) 0.00001 4.24626 161 Cl 8 px Cor( 2p) 1.99997 -7.22404 162 Cl 8 px Val( 3p) 1.88291 -0.34708 163 Cl 8 px Ryd( 4p) 0.00050 0.56687 164 Cl 8 py Cor( 2p) 1.99995 -7.22625 165 Cl 8 py Val( 3p) 1.79282 -0.36563 166 Cl 8 py Ryd( 4p) 0.00113 0.50425 167 Cl 8 pz Cor( 2p) 1.99999 -7.22317 168 Cl 8 pz Val( 3p) 1.92323 -0.33984 169 Cl 8 pz Ryd( 4p) 0.00043 0.51925 170 Cl 8 dxy Ryd( 3d) 0.00315 0.95660 171 Cl 8 dxz Ryd( 3d) 0.00043 0.85909 172 Cl 8 dyz Ryd( 3d) 0.00120 0.86871 173 Cl 8 dx2y2 Ryd( 3d) 0.00217 0.90663 174 Cl 8 dz2 Ryd( 3d) 0.00119 0.89829 WARNING: Population inversion found on atom Br 3 Population inversion found on atom Br 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.34734 9.99944 1.58467 0.06855 11.65266 Al 2 1.34739 9.99944 1.58463 0.06855 11.65261 Br 3 -0.35444 27.99946 7.33756 0.01743 35.35444 Br 4 -0.35471 27.99946 7.33784 0.01741 35.35471 Cl 5 -0.49632 9.99969 7.48600 0.01063 17.49632 Cl 6 -0.49641 9.99969 7.48608 0.01063 17.49641 Cl 7 -0.49648 9.99969 7.48616 0.01063 17.49648 Cl 8 -0.49637 9.99969 7.48604 0.01063 17.49637 ======================================================================= * Total * 0.00000 115.99657 47.78898 0.21445 164.00000 Natural Population -------------------------------------------------------- Core 115.99657 ( 99.9970% of 116) Valence 47.78898 ( 99.5604% of 48) Natural Minimal Basis 163.78555 ( 99.8692% of 164) Natural Rydberg Basis 0.21445 ( 0.1308% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.63)3p( 0.96)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.63)3p( 0.96)3d( 0.05)4p( 0.02) Br 3 [core]4S( 1.87)4p( 5.46)4d( 0.02) Br 4 [core]4S( 1.87)4p( 5.46)4d( 0.02) Cl 5 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 7 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 8 [core]3S( 1.89)3p( 5.60)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.97733 1.02267 58 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 115.99656 ( 99.997% of 116) Valence Lewis 46.98077 ( 97.877% of 48) ================== ============================ Total Lewis 162.97733 ( 99.376% of 164) ----------------------------------------------------- Valence non-Lewis 0.85168 ( 0.519% of 164) Rydberg non-Lewis 0.17099 ( 0.104% of 164) ================== ============================ Total non-Lewis 1.02267 ( 0.624% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96317) BD ( 1)Al 1 -Br 3 ( 13.84%) 0.3720*Al 1 s( 19.97%)p 3.89( 77.60%)d 0.12( 2.43%) 0.0000 -0.0008 0.4460 0.0272 0.0011 0.0002 -0.5407 -0.0138 0.0000 -0.0041 -0.0003 -0.0002 -0.6941 -0.0410 0.0010 0.1276 0.0009 0.0730 0.0518 ( 86.16%) 0.9282*Br 3 s( 18.85%)p 4.29( 80.86%)d 0.02( 0.29%) 0.0000 0.0000 0.0002 0.4340 0.0134 -0.0025 -0.0001 0.0000 0.0000 0.0000 0.7054 -0.0018 0.0000 0.0000 0.0037 0.0000 0.0000 0.0001 0.5576 0.0022 0.0000 0.0003 0.0000 0.0427 0.0000 0.0004 0.0000 0.0138 -0.0001 0.0291 2. (1.96307) BD ( 1)Al 1 -Br 4 ( 13.78%) 0.3712*Al 1 s( 19.87%)p 3.91( 77.71%)d 0.12( 2.43%) 0.0000 -0.0008 0.4449 0.0278 0.0011 0.0002 -0.5412 -0.0135 0.0000 -0.0024 -0.0002 0.0002 0.6945 0.0407 0.0006 -0.1275 -0.0005 0.0730 0.0517 ( 86.22%) 0.9286*Br 4 s( 18.76%)p 4.32( 80.95%)d 0.02( 0.29%) 0.0000 0.0000 0.0002 0.4329 0.0135 -0.0025 -0.0001 0.0000 0.0000 0.0000 0.7061 -0.0019 0.0000 0.0000 0.0022 0.0000 0.0000 -0.0001 -0.5576 -0.0020 0.0000 0.0002 0.0000 -0.0426 0.0000 -0.0002 0.0000 0.0137 -0.0001 0.0292 3. (1.97563) BD ( 1)Al 1 -Cl 7 ( 16.91%) 0.4112*Al 1 s( 30.10%)p 2.23( 67.21%)d 0.09( 2.69%) 0.0000 0.0000 0.5483 -0.0195 -0.0012 0.0000 0.4280 0.0244 0.0000 0.6974 0.0436 0.0000 -0.0003 0.0000 0.1229 -0.0001 0.0000 -0.0833 -0.0698 ( 83.09%) 0.9115*Cl 7 s( 29.08%)p 2.43( 70.65%)d 0.01( 0.26%) 0.0000 0.0000 0.5392 0.0074 -0.0017 0.0000 -0.4142 0.0098 0.0000 -0.7310 0.0232 0.0000 0.0001 0.0000 0.0382 0.0000 0.0000 -0.0232 -0.0253 4. (1.97567) BD ( 1)Al 1 -Cl 8 ( 16.91%) 0.4113*Al 1 s( 30.11%)p 2.23( 67.20%)d 0.09( 2.69%) 0.0000 0.0000 0.5484 -0.0199 -0.0012 0.0000 0.4364 0.0246 0.0000 -0.6922 -0.0433 0.0000 0.0014 0.0001 -0.1249 0.0002 -0.0005 -0.0803 -0.0698 ( 83.09%) 0.9115*Cl 8 s( 29.10%)p 2.43( 70.64%)d 0.01( 0.26%) 0.0000 0.0000 0.5394 0.0073 -0.0017 0.0000 -0.4236 0.0101 0.0000 0.7255 -0.0231 0.0000 -0.0016 0.0001 -0.0388 0.0001 -0.0002 -0.0223 -0.0254 5. (1.96306) BD ( 1)Al 2 -Br 3 ( 13.78%) 0.3712*Al 2 s( 19.87%)p 3.91( 77.70%)d 0.12( 2.43%) 0.0000 0.0008 -0.4450 -0.0276 -0.0011 0.0002 -0.5415 -0.0136 0.0000 0.0035 0.0003 0.0002 0.6941 0.0408 0.0008 0.1276 -0.0009 -0.0731 -0.0516 ( 86.22%) 0.9285*Br 3 s( 18.78%)p 4.31( 80.93%)d 0.02( 0.29%) 0.0000 0.0000 -0.0002 -0.4332 -0.0134 0.0025 0.0001 0.0000 0.0000 0.0000 0.7062 -0.0019 0.0000 0.0000 -0.0040 0.0000 0.0000 -0.0001 -0.5573 -0.0020 0.0000 0.0003 0.0000 0.0427 0.0000 -0.0004 0.0000 -0.0137 0.0001 -0.0292 6. (1.96318) BD ( 1)Al 2 -Br 4 ( 13.83%) 0.3719*Al 2 s( 19.95%)p 3.89( 77.62%)d 0.12( 2.43%) 0.0000 0.0008 -0.4458 -0.0274 -0.0011 0.0002 -0.5404 -0.0138 0.0000 0.0016 0.0002 -0.0002 -0.6945 -0.0409 0.0005 -0.1275 0.0004 -0.0730 -0.0519 ( 86.17%) 0.9283*Br 4 s( 18.82%)p 4.30( 80.89%)d 0.02( 0.29%) 0.0000 0.0000 -0.0002 -0.4336 -0.0134 0.0025 0.0001 0.0000 0.0000 0.0000 0.7055 -0.0018 0.0000 0.0000 -0.0026 0.0000 0.0000 0.0001 0.5578 0.0022 0.0000 0.0002 0.0000 -0.0427 0.0000 0.0003 0.0000 -0.0138 0.0001 -0.0291 7. (1.97564) BD ( 1)Al 2 -Cl 5 ( 16.91%) 0.4113*Al 2 s( 30.11%)p 2.23( 67.20%)d 0.09( 2.69%) 0.0000 0.0000 0.5484 -0.0195 -0.0012 0.0000 -0.4288 -0.0244 0.0000 0.6968 0.0436 0.0000 -0.0017 -0.0001 -0.1231 0.0003 -0.0006 -0.0830 -0.0698 ( 83.09%) 0.9115*Cl 5 s( 29.08%)p 2.43( 70.65%)d 0.01( 0.26%) 0.0000 0.0000 0.5392 0.0074 -0.0017 0.0000 0.4153 -0.0098 0.0000 -0.7304 0.0232 0.0000 0.0019 -0.0001 -0.0383 0.0001 -0.0002 -0.0231 -0.0254 8. (1.97566) BD ( 1)Al 2 -Cl 6 ( 16.91%) 0.4112*Al 2 s( 30.11%)p 2.23( 67.20%)d 0.09( 2.69%) 0.0000 0.0000 0.5483 -0.0199 -0.0012 0.0000 -0.4354 -0.0246 0.0000 -0.6928 -0.0433 0.0000 0.0002 0.0000 0.1246 -0.0001 0.0000 -0.0807 -0.0698 ( 83.09%) 0.9115*Cl 6 s( 29.10%)p 2.43( 70.63%)d 0.01( 0.26%) 0.0000 0.0000 0.5394 0.0073 -0.0017 0.0000 0.4217 -0.0101 0.0000 0.7265 -0.0231 0.0000 -0.0001 0.0000 0.0387 0.0000 0.0000 -0.0224 -0.0254 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. (1.99963) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 11. (1.99993) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99996) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99993) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99963) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 16. (1.99993) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99996) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99993) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Br 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99993) CR ( 2)Br 3 s(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99981) CR ( 3)Br 3 s(100.00%) 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99999) CR ( 4)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99991) CR ( 5)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 6)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99998) CR ( 7)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99999) CR ( 8)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99995) CR ( 9)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99999) CR (10)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99994) CR (11)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99999) CR (12)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99998) CR (13)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 32. (1.99998) CR (14)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 33. (2.00000) CR ( 1)Br 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99993) CR ( 2)Br 4 s(100.00%) 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 0.0000 0.0000 0.0000 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. (1.99981) CR ( 3)Br 4 s(100.00%) 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99999) CR ( 4)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99991) CR ( 5)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (2.00000) CR ( 6)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99998) CR ( 7)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99999) CR ( 8)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99995) CR ( 9)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.99999) CR (10)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99994) CR (11)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (1.99999) CR (12)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (1.99998) CR (13)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 46. (1.99998) CR (14)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 47. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.99978) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.99997) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.99995) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (1.99978) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99997) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (1.99995) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (1.99999) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (2.00000) CR ( 1)Cl 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (1.99978) CR ( 2)Cl 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. (1.99997) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. (1.99995) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. (1.99999) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. (2.00000) CR ( 1)Cl 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99978) CR ( 2)Cl 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99997) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. (1.99995) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. (1.99999) CR ( 5)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. (1.98226) LP ( 1)Br 3 s( 62.39%)p 0.60( 37.56%)d 0.00( 0.05%) 0.0000 -0.0001 0.0002 0.7898 -0.0133 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0027 0.0000 0.0000 0.0001 -0.6128 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0001 0.0031 0.0000 -0.0226 68. (1.94908) LP ( 2)Br 3 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 -0.9993 0.0004 0.0000 0.0000 0.0060 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 -0.0366 0.0000 0.0002 0.0000 0.0004 69. (1.98231) LP ( 1)Br 4 s( 62.45%)p 0.60( 37.50%)d 0.00( 0.05%) 0.0000 -0.0001 0.0002 0.7901 -0.0133 0.0018 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 -0.0001 0.6124 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0031 0.0000 -0.0226 70. (1.94915) LP ( 2)Br 4 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 -0.9993 0.0004 0.0000 0.0000 -0.0033 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0366 0.0000 0.0001 0.0000 0.0002 71. (1.98306) LP ( 1)Cl 5 s( 70.84%)p 0.41( 29.14%)d 0.00( 0.02%) 0.0000 -0.0004 0.8416 -0.0042 0.0008 -0.0001 -0.2409 0.0043 0.0002 0.4830 -0.0085 0.0000 -0.0014 0.0000 0.0104 0.0000 0.0001 0.0071 0.0074 72. (1.93255) LP ( 2)Cl 5 s( 0.06%)p99.99( 99.86%)d 1.29( 0.08%) 0.0000 0.0000 0.0247 0.0000 0.0003 0.0000 -0.8764 -0.0094 0.0000 -0.4801 -0.0052 0.0000 -0.0044 0.0000 0.0142 -0.0001 0.0001 -0.0242 0.0003 73. (1.92508) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0050 -0.0001 0.0000 0.0000 0.0000 0.0000 0.9995 0.0125 0.0001 0.0136 -0.0246 -0.0001 0.0001 74. (1.98306) LP ( 1)Cl 6 s( 70.82%)p 0.41( 29.16%)d 0.00( 0.02%) 0.0000 -0.0004 0.8415 -0.0042 0.0008 -0.0001 -0.2456 0.0044 -0.0002 -0.4809 0.0085 0.0000 -0.0001 0.0000 -0.0105 0.0000 0.0000 0.0069 0.0074 75. (1.93259) LP ( 2)Cl 6 s( 0.06%)p99.99( 99.86%)d 1.31( 0.08%) 0.0000 0.0000 0.0244 0.0001 0.0003 0.0000 -0.8720 -0.0093 0.0000 0.4880 0.0052 0.0000 -0.0064 -0.0001 -0.0137 -0.0001 -0.0002 -0.0244 0.0004 76. (1.92506) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0056 -0.0001 0.0000 0.0032 0.0000 0.0000 0.9995 0.0125 -0.0001 0.0138 0.0245 -0.0002 0.0000 77. (1.98306) LP ( 1)Cl 7 s( 70.84%)p 0.41( 29.14%)d 0.00( 0.02%) 0.0000 -0.0004 0.8416 -0.0042 0.0008 0.0001 0.2403 -0.0043 0.0002 0.4833 -0.0085 0.0000 0.0002 0.0000 -0.0104 0.0000 0.0000 0.0071 0.0074 78. (1.93260) LP ( 2)Cl 7 s( 0.06%)p99.99( 99.86%)d 1.30( 0.08%) 0.0000 0.0000 0.0245 0.0000 0.0003 0.0000 0.8770 0.0094 0.0000 -0.4789 -0.0051 0.0000 0.0081 0.0001 -0.0142 -0.0001 -0.0002 -0.0241 0.0003 79. (1.92513) LP ( 3)Cl 7 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0071 0.0001 0.0000 -0.0038 0.0000 0.0000 -0.9995 -0.0125 -0.0001 0.0135 0.0247 -0.0002 0.0000 80. (1.98306) LP ( 1)Cl 8 s( 70.82%)p 0.41( 29.16%)d 0.00( 0.02%) 0.0000 -0.0004 0.8415 -0.0042 0.0008 0.0001 0.2461 -0.0044 -0.0002 -0.4806 0.0085 0.0000 0.0014 0.0000 0.0105 0.0000 0.0001 0.0069 0.0074 81. (1.93260) LP ( 2)Cl 8 s( 0.06%)p99.99( 99.86%)d 1.24( 0.08%) 0.0000 0.0000 0.0251 0.0001 0.0003 0.0000 0.8709 0.0093 0.0000 0.4899 0.0053 0.0000 0.0079 0.0001 0.0136 -0.0002 0.0002 -0.0245 0.0003 82. (1.92505) LP ( 3)Cl 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0079 0.0001 0.0000 0.0020 0.0000 0.0000 -0.9995 -0.0125 0.0002 0.0138 -0.0245 -0.0002 0.0001 83. (0.02183) RY*( 1)Al 1 s( 0.84%)p18.79( 15.84%)d98.82( 83.31%) 0.0000 0.0000 0.0371 0.0839 -0.0039 0.0000 0.1892 -0.3501 0.0000 0.0028 -0.0071 0.0000 0.0013 -0.0030 0.0037 0.0047 0.0017 0.8584 0.3103 84. (0.01948) RY*( 2)Al 1 s( 0.00%)p 1.00( 33.77%)d 1.96( 66.23%) 0.0000 0.0000 0.0004 0.0021 0.0000 0.0000 0.0026 -0.0051 0.0000 -0.1796 0.5526 0.0000 0.0004 -0.0010 0.8138 -0.0003 0.0029 -0.0019 0.0020 85. (0.01742) RY*( 3)Al 1 s( 0.00%)p 1.00( 18.50%)d 4.40( 81.50%) 0.0000 0.0000 0.0004 0.0021 -0.0001 0.0000 0.0011 -0.0012 0.0000 -0.0003 0.0009 0.0000 -0.1886 0.3866 -0.0005 -0.9027 -0.0051 0.0053 0.0010 86. (0.00929) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0017 0.0000 0.0000 -0.0005 -0.0024 -0.0059 1.0000 -0.0012 -0.0020 87. (0.00415) RY*( 5)Al 1 s( 9.19%)p 3.74( 34.33%)d 6.15( 56.48%) 0.0000 0.0000 0.0136 0.3027 0.0065 0.0000 0.0311 -0.5848 0.0000 -0.0009 -0.0191 0.0000 -0.0002 -0.0054 0.0056 -0.0030 0.0005 -0.4836 0.5752 88. (0.00380) RY*( 6)Al 1 s( 0.00%)p 1.00( 69.29%)d 0.44( 30.71%) 0.0000 0.0000 0.0003 0.0053 0.0001 0.0000 0.0001 -0.0183 0.0000 0.0468 0.8309 0.0000 -0.0001 -0.0010 -0.5541 0.0008 0.0001 -0.0024 0.0097 89. (0.00228) RY*( 7)Al 1 s( 0.00%)p 1.00( 84.75%)d 0.18( 15.25%) 0.0000 0.0000 0.0002 0.0040 0.0001 0.0000 0.0006 0.0007 0.0000 0.0000 0.0010 0.0000 0.0176 0.9204 0.0005 0.3905 0.0028 -0.0020 0.0076 90. (0.00179) RY*( 8)Al 1 s( 0.16%)p99.99( 47.72%)d99.99( 52.12%) 0.0000 0.0000 -0.0127 0.0347 0.0141 0.0000 -0.0615 -0.6880 0.0000 -0.0004 -0.0060 0.0000 0.0001 0.0053 0.0015 0.0023 -0.0015 -0.0089 -0.7219 91. (0.00071) RY*( 9)Al 1 s( 89.84%)p 0.07( 6.02%)d 0.05( 4.15%) 0.0000 0.0000 -0.0102 0.9463 -0.0526 0.0000 0.0247 0.2440 0.0000 0.0002 0.0011 0.0000 -0.0001 -0.0030 -0.0011 0.0009 -0.0002 0.0708 -0.1909 92. (0.00001) RY*(10)Al 1 s( 99.92%)p 0.00( 0.07%)d 0.00( 0.01%) 93. (0.02183) RY*( 1)Al 2 s( 0.85%)p18.65( 15.83%)d98.20( 83.32%) 0.0000 0.0000 0.0371 0.0842 -0.0039 0.0000 -0.1892 0.3499 0.0000 0.0022 -0.0061 0.0000 -0.0010 0.0023 -0.0022 0.0035 0.0019 0.8584 0.3103 94. (0.01948) RY*( 2)Al 2 s( 0.00%)p 1.00( 33.76%)d 1.96( 66.23%) 0.0000 0.0000 0.0003 0.0015 -0.0001 0.0000 -0.0022 0.0041 0.0000 -0.1796 0.5526 0.0000 0.0001 -0.0006 -0.8138 0.0016 -0.0028 -0.0006 0.0016 95. (0.01741) RY*( 3)Al 2 s( 0.00%)p 1.00( 18.49%)d 4.41( 81.51%) 0.0000 0.0000 0.0003 0.0008 -0.0001 0.0000 -0.0009 0.0010 0.0000 0.0002 -0.0002 0.0000 0.1886 -0.3865 -0.0017 -0.9028 0.0047 0.0043 -0.0002 96. (0.00930) RY*( 4)Al 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0010 0.0000 -0.0001 -0.0004 -0.0027 0.0054 1.0000 -0.0014 -0.0024 97. (0.00415) RY*( 5)Al 2 s( 9.19%)p 3.74( 34.32%)d 6.15( 56.50%) 0.0000 0.0000 0.0136 0.3027 0.0065 0.0000 -0.0311 0.5847 0.0000 -0.0009 -0.0189 0.0000 0.0001 0.0038 -0.0076 -0.0030 0.0008 -0.4835 0.5754 98. (0.00380) RY*( 6)Al 2 s( 0.00%)p 1.00( 69.29%)d 0.44( 30.70%) 0.0000 0.0000 0.0004 0.0058 0.0001 0.0000 -0.0002 0.0173 0.0000 0.0468 0.8309 0.0000 -0.0001 -0.0011 0.5540 -0.0007 0.0007 -0.0043 0.0103 99. (0.00228) RY*( 7)Al 2 s( 0.00%)p 1.00( 84.76%)d 0.18( 15.24%) 0.0000 0.0000 0.0001 0.0023 0.0001 0.0000 -0.0006 -0.0024 0.0000 0.0000 -0.0013 0.0000 -0.0176 -0.9205 0.0005 0.3903 -0.0025 -0.0015 0.0080 100. (0.00179) RY*( 8)Al 2 s( 0.15%)p99.99( 47.76%)d99.99( 52.08%) 0.0000 0.0000 -0.0127 0.0344 0.0142 0.0000 0.0615 0.6883 0.0000 -0.0003 -0.0048 0.0000 -0.0002 -0.0064 -0.0012 0.0036 -0.0018 -0.0089 -0.7216 101. (0.00071) RY*( 9)Al 2 s( 89.84%)p 0.07( 6.01%)d 0.05( 4.16%) 0.0000 0.0000 -0.0102 0.9463 -0.0526 0.0000 -0.0246 -0.2438 0.0000 0.0001 0.0008 0.0000 0.0001 0.0014 0.0006 0.0004 -0.0004 0.0705 -0.1913 102. (0.00001) RY*(10)Al 2 s( 99.92%)p 0.00( 0.07%)d 0.00( 0.01%) 103. (0.00093) RY*( 1)Br 3 s( 37.71%)p 0.47( 17.66%)d 1.18( 44.63%) 0.0000 0.0000 0.0000 -0.0052 0.5879 0.1767 0.0155 0.0010 0.0000 0.0000 0.0001 -0.0004 0.0000 0.0000 -0.0001 -0.0030 0.0000 0.0000 -0.0419 -0.4182 0.0000 -0.0013 0.0000 0.0005 0.0000 0.0017 0.0000 -0.0256 0.0000 0.6675 104. (0.00058) RY*( 2)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0002 0.0000 0.0000 0.0000 0.0002 -0.0029 0.0000 0.0000 0.0001 -0.0013 0.0000 0.0000 0.0001 -0.0002 0.0000 -1.0000 0.0000 0.0033 0.0000 0.0012 0.0000 0.0018 0.0000 -0.0021 105. (0.00054) RY*( 3)Br 3 s( 26.32%)p 0.36( 9.45%)d 2.44( 64.23%) 0.0000 0.0000 0.0000 -0.0028 0.4534 0.2388 -0.0237 -0.0047 0.0000 0.0000 -0.0002 -0.0002 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0145 -0.3071 0.0000 0.0023 0.0000 0.0031 0.0000 -0.0020 0.0000 0.4894 0.0000 -0.6347 106. (0.00032) RY*( 4)Br 3 s( 0.00%)p 1.00( 15.26%)d 5.55( 84.74%) 0.0000 0.0000 0.0000 0.0001 0.0027 0.0028 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0339 -0.3891 0.0000 0.0000 0.0002 -0.0015 0.0000 0.0016 0.0000 0.0002 0.0000 0.9204 0.0000 -0.0124 0.0000 -0.0086 107. (0.00023) RY*( 5)Br 3 s( 0.00%)p 1.00( 37.57%)d 1.66( 62.43%) 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0001 -0.0001 0.0000 0.0000 0.0000 -0.0494 -0.6110 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0035 0.0000 0.0043 0.0000 0.7901 0.0000 -0.0001 0.0000 -0.0013 0.0000 0.0013 108. (0.00010) RY*( 6)Br 3 s( 4.30%)p 7.11( 30.56%)d15.15( 65.14%) 0.0000 0.0000 0.0000 0.0132 -0.1114 0.1712 0.0312 0.0119 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0004 0.0050 0.0000 0.0000 0.0304 -0.5519 0.0000 -0.0005 0.0000 0.0013 0.0000 -0.0119 0.0000 -0.7409 0.0000 -0.3200 109. (0.00009) RY*( 7)Br 3 s( 0.00%)p 1.00( 84.87%)d 0.18( 15.13%) 110. (0.00005) RY*( 8)Br 3 s( 52.00%)p 0.46( 24.09%)d 0.46( 23.91%) 111. (0.00005) RY*( 9)Br 3 s( 0.00%)p 1.00( 62.79%)d 0.59( 37.21%) 112. (0.00001) RY*(10)Br 3 s( 79.82%)p 0.23( 18.50%)d 0.02( 1.68%) 113. (0.00000) RY*(11)Br 3 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.01%) 114. (0.00000) RY*(12)Br 3 s( 99.83%)p 0.00( 0.03%)d 0.00( 0.14%) 115. (0.00093) RY*( 1)Br 4 s( 37.88%)p 0.47( 17.75%)d 1.17( 44.37%) 0.0000 0.0000 0.0000 -0.0052 0.5891 0.1773 0.0154 0.0010 0.0000 0.0000 -0.0001 0.0003 0.0000 0.0000 0.0001 -0.0019 0.0000 0.0000 0.0419 0.4192 0.0000 -0.0018 0.0000 0.0005 0.0000 0.0013 0.0000 -0.0245 0.0000 0.6657 116. (0.00057) RY*( 2)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0025 0.0008 0.0002 0.0000 0.0000 0.0000 -0.0002 0.0029 0.0000 0.0000 0.0001 -0.0010 0.0000 0.0000 0.0000 0.0012 0.0000 1.0000 0.0000 0.0007 0.0000 -0.0007 0.0000 0.0003 0.0000 -0.0004 117. (0.00054) RY*( 3)Br 4 s( 26.11%)p 0.36( 9.41%)d 2.47( 64.48%) 0.0000 0.0000 0.0000 -0.0027 0.4513 0.2383 -0.0237 -0.0047 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0146 0.3065 0.0000 -0.0021 0.0000 0.0028 0.0000 0.0004 0.0000 0.4897 0.0000 -0.6364 118. (0.00032) RY*( 4)Br 4 s( 0.00%)p 1.00( 15.32%)d 5.53( 84.68%) 0.0000 0.0000 0.0000 0.0001 0.0027 0.0027 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0339 -0.3899 0.0000 0.0000 -0.0001 0.0024 0.0000 -0.0010 0.0000 -0.0002 0.0000 -0.9201 0.0000 -0.0100 0.0000 -0.0043 119. (0.00023) RY*( 5)Br 4 s( 0.00%)p 1.00( 37.62%)d 1.66( 62.38%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0494 -0.6114 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0001 0.0032 0.0000 0.0023 0.0000 -0.7898 0.0000 0.0001 0.0000 0.0010 0.0000 -0.0012 120. (0.00010) RY*( 6)Br 4 s( 4.38%)p 7.02( 30.75%)d14.82( 64.87%) 0.0000 0.0000 0.0000 0.0132 -0.1141 0.1717 0.0313 0.0119 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0003 0.0040 0.0000 0.0000 -0.0304 0.5537 0.0000 -0.0004 0.0000 0.0012 0.0000 0.0095 0.0000 -0.7393 0.0000 -0.3194 121. (0.00009) RY*( 7)Br 4 s( 0.00%)p 1.00( 84.81%)d 0.18( 15.19%) 122. (0.00005) RY*( 8)Br 4 s( 51.93%)p 0.46( 23.88%)d 0.47( 24.19%) 123. (0.00005) RY*( 9)Br 4 s( 0.00%)p 1.00( 62.74%)d 0.59( 37.26%) 124. (0.00001) RY*(10)Br 4 s( 79.86%)p 0.23( 18.46%)d 0.02( 1.68%) 125. (0.00000) RY*(11)Br 4 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.01%) 126. (0.00000) RY*(12)Br 4 s( 99.83%)p 0.00( 0.03%)d 0.00( 0.14%) 127. (0.00040) RY*( 1)Cl 5 s( 71.32%)p 0.24( 16.83%)d 0.17( 11.85%) 0.0000 0.0000 -0.0020 0.8406 0.0811 0.0000 -0.0104 0.2582 0.0000 0.0044 -0.3186 0.0000 0.0000 -0.0004 -0.3364 0.0002 -0.0003 0.0614 -0.0397 128. (0.00014) RY*( 2)Cl 5 s( 0.00%)p 1.00( 82.32%)d 0.21( 17.68%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 -0.0026 0.0000 -0.0001 0.0018 0.0000 -0.0202 0.9071 -0.0037 0.3957 -0.1418 0.0057 0.0019 129. (0.00011) RY*( 3)Cl 5 s( 1.30%)p75.21( 97.77%)d 0.71( 0.93%) 0.0000 0.0000 -0.0007 0.0747 0.0861 0.0000 0.0079 -0.8807 0.0000 0.0081 -0.4494 0.0000 0.0001 0.0009 -0.0397 -0.0039 0.0036 -0.0338 -0.0808 130. (0.00011) RY*( 4)Cl 5 s( 1.13%)p 5.99( 6.74%)d81.87( 92.13%) 0.0000 0.0000 -0.0008 0.0951 0.0469 0.0000 0.0222 0.1480 0.0000 0.0139 -0.2116 0.0000 -0.0001 0.0079 0.4256 0.0004 -0.0008 -0.8470 -0.1506 131. (0.00008) RY*( 5)Cl 5 s( 0.00%)p 1.00( 14.81%)d 5.75( 85.19%) 132. (0.00004) RY*( 6)Cl 5 s( 2.39%)p19.79( 47.20%)d21.14( 50.42%) 133. (0.00001) RY*( 7)Cl 5 s( 26.08%)p 0.97( 25.30%)d 1.86( 48.62%) 134. (0.00001) RY*( 8)Cl 5 s( 0.00%)p 1.00( 2.94%)d33.02( 97.06%) 135. (0.00000) RY*( 9)Cl 5 s( 97.15%)p 0.03( 2.47%)d 0.00( 0.38%) 136. (0.00001) RY*(10)Cl 5 s( 0.66%)p 6.07( 4.03%)d99.99( 95.31%) 137. (0.00040) RY*( 1)Cl 6 s( 71.20%)p 0.24( 16.87%)d 0.17( 11.93%) 0.0000 0.0000 -0.0020 0.8399 0.0808 0.0000 -0.0105 0.2644 0.0000 -0.0042 0.3141 0.0000 0.0000 -0.0012 0.3360 -0.0007 0.0003 0.0694 -0.0394 138. (0.00014) RY*( 2)Cl 6 s( 0.00%)p 1.00( 82.27%)d 0.22( 17.73%) 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0002 0.0018 0.0000 -0.0001 -0.0003 0.0000 0.0202 -0.9068 -0.0045 -0.3979 -0.1376 -0.0054 -0.0013 139. (0.00011) RY*( 3)Cl 6 s( 1.35%)p72.51( 97.62%)d 0.77( 1.04%) 0.0000 0.0000 -0.0007 0.0769 0.0869 0.0000 0.0079 -0.8729 0.0000 -0.0083 0.4627 0.0000 0.0001 0.0005 0.0400 -0.0037 -0.0039 -0.0409 -0.0840 140. (0.00011) RY*( 4)Cl 6 s( 1.11%)p 6.24( 6.92%)d82.95( 91.97%) 0.0000 0.0000 -0.0009 0.0945 0.0464 0.0000 0.0219 0.1592 0.0000 -0.0141 0.2076 0.0000 0.0000 0.0077 -0.4072 0.0008 -0.0030 -0.8553 -0.1500 141. (0.00008) RY*( 5)Cl 6 s( 0.00%)p 1.00( 14.84%)d 5.74( 85.16%) 142. (0.00004) RY*( 6)Cl 6 s( 2.41%)p19.64( 47.34%)d20.84( 50.25%) 143. (0.00001) RY*( 7)Cl 6 s( 26.00%)p 0.96( 24.85%)d 1.89( 49.15%) 144. (0.00001) RY*( 8)Cl 6 s( 0.00%)p 1.00( 2.97%)d32.65( 97.03%) 145. (0.00000) RY*( 9)Cl 6 s( 97.17%)p 0.03( 2.48%)d 0.00( 0.35%) 146. (0.00001) RY*(10)Cl 6 s( 0.78%)p 5.48( 4.27%)d99.99( 94.95%) 147. (0.00040) RY*( 1)Cl 7 s( 71.32%)p 0.24( 16.83%)d 0.17( 11.85%) 0.0000 0.0000 -0.0020 0.8406 0.0812 0.0000 0.0104 -0.2579 0.0000 0.0044 -0.3188 0.0000 0.0000 0.0005 0.3366 -0.0004 0.0002 0.0605 -0.0395 148. (0.00014) RY*( 2)Cl 7 s( 0.00%)p 1.00( 82.36%)d 0.21( 17.64%) 0.0000 0.0000 0.0000 0.0003 0.0003 0.0000 -0.0001 -0.0011 0.0000 0.0001 -0.0008 0.0000 -0.0202 0.9073 -0.0034 -0.3953 -0.1418 -0.0046 -0.0015 149. (0.00011) RY*( 3)Cl 7 s( 1.29%)p75.76( 97.77%)d 0.73( 0.94%) 0.0000 0.0000 -0.0007 0.0738 0.0863 0.0000 -0.0079 0.8805 0.0000 0.0081 -0.4498 0.0000 -0.0002 -0.0025 0.0401 -0.0048 -0.0052 -0.0343 -0.0810 150. (0.00011) RY*( 4)Cl 7 s( 1.12%)p 6.07( 6.79%)d82.40( 92.10%) 0.0000 0.0000 -0.0008 0.0948 0.0468 0.0000 -0.0222 -0.1486 0.0000 0.0138 -0.2122 0.0000 0.0000 -0.0071 -0.4280 0.0000 -0.0032 -0.8457 -0.1504 151. (0.00008) RY*( 5)Cl 7 s( 0.00%)p 1.00( 14.78%)d 5.77( 85.22%) 152. (0.00004) RY*( 6)Cl 7 s( 2.40%)p19.66( 47.26%)d20.93( 50.33%) 153. (0.00001) RY*( 7)Cl 7 s( 26.09%)p 0.97( 25.22%)d 1.87( 48.69%) 154. (0.00001) RY*( 8)Cl 7 s( 0.00%)p 1.00( 2.94%)d32.96( 97.06%) 155. (0.00000) RY*( 9)Cl 7 s( 97.14%)p 0.03( 2.48%)d 0.00( 0.38%) 156. (0.00001) RY*(10)Cl 7 s( 0.65%)p 6.13( 4.00%)d99.99( 95.34%) 157. (0.00040) RY*( 1)Cl 8 s( 71.16%)p 0.24( 16.88%)d 0.17( 11.96%) 0.0000 0.0000 -0.0020 0.8397 0.0807 0.0000 0.0105 -0.2653 0.0000 -0.0041 0.3135 0.0000 0.0000 -0.0004 -0.3360 0.0003 -0.0002 0.0721 -0.0392 158. (0.00014) RY*( 2)Cl 8 s( 0.00%)p 1.00( 82.30%)d 0.22( 17.70%) 0.0000 0.0000 0.0000 0.0003 0.0004 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0035 0.0000 -0.0202 0.9070 0.0020 -0.3979 0.1367 -0.0049 -0.0022 159. (0.00011) RY*( 3)Cl 8 s( 1.36%)p71.99( 97.63%)d 0.75( 1.01%) 0.0000 0.0000 -0.0007 0.0779 0.0866 0.0000 -0.0079 0.8722 0.0000 -0.0083 0.4642 0.0000 -0.0001 -0.0047 -0.0391 -0.0042 0.0044 -0.0401 -0.0835 160. (0.00011) RY*( 4)Cl 8 s( 1.15%)p 5.95( 6.84%)d80.09( 92.02%) 0.0000 0.0000 -0.0009 0.0966 0.0464 0.0000 -0.0219 -0.1589 0.0000 -0.0142 0.2058 0.0000 0.0000 -0.0080 0.4030 -0.0021 0.0015 -0.8574 -0.1504 161. (0.00008) RY*( 5)Cl 8 s( 0.00%)p 1.00( 14.80%)d 5.76( 85.20%) 162. (0.00004) RY*( 6)Cl 8 s( 2.39%)p19.77( 47.24%)d21.08( 50.37%) 163. (0.00001) RY*( 7)Cl 8 s( 26.00%)p 0.96( 24.97%)d 1.89( 49.03%) 164. (0.00001) RY*( 8)Cl 8 s( 0.00%)p 1.00( 2.98%)d32.53( 97.02%) 165. (0.00000) RY*( 9)Cl 8 s( 97.18%)p 0.03( 2.47%)d 0.00( 0.35%) 166. (0.00001) RY*(10)Cl 8 s( 0.79%)p 5.46( 4.32%)d99.99( 94.89%) 167. (0.13244) BD*( 1)Al 1 -Br 3 ( 86.16%) 0.9282*Al 1 s( 19.97%)p 3.89( 77.60%)d 0.12( 2.43%) 0.0000 -0.0008 0.4460 0.0272 0.0011 0.0002 -0.5407 -0.0138 0.0000 -0.0041 -0.0003 -0.0002 -0.6941 -0.0410 0.0010 0.1276 0.0009 0.0730 0.0518 ( 13.84%) -0.3720*Br 3 s( 18.85%)p 4.29( 80.86%)d 0.02( 0.29%) 0.0000 0.0000 0.0002 0.4340 0.0134 -0.0025 -0.0001 0.0000 0.0000 0.0000 0.7054 -0.0018 0.0000 0.0000 0.0037 0.0000 0.0000 0.0001 0.5576 0.0022 0.0000 0.0003 0.0000 0.0427 0.0000 0.0004 0.0000 0.0138 -0.0001 0.0291 168. (0.13312) BD*( 1)Al 1 -Br 4 ( 86.22%) 0.9286*Al 1 s( 19.87%)p 3.91( 77.71%)d 0.12( 2.43%) 0.0000 -0.0008 0.4449 0.0278 0.0011 0.0002 -0.5412 -0.0135 0.0000 -0.0024 -0.0002 0.0002 0.6945 0.0407 0.0006 -0.1275 -0.0005 0.0730 0.0517 ( 13.78%) -0.3712*Br 4 s( 18.76%)p 4.32( 80.95%)d 0.02( 0.29%) 0.0000 0.0000 0.0002 0.4329 0.0135 -0.0025 -0.0001 0.0000 0.0000 0.0000 0.7061 -0.0019 0.0000 0.0000 0.0022 0.0000 0.0000 -0.0001 -0.5576 -0.0020 0.0000 0.0002 0.0000 -0.0426 0.0000 -0.0002 0.0000 0.0137 -0.0001 0.0292 169. (0.08022) BD*( 1)Al 1 -Cl 7 ( 83.09%) 0.9115*Al 1 s( 30.10%)p 2.23( 67.21%)d 0.09( 2.69%) 0.0000 0.0000 0.5483 -0.0195 -0.0012 0.0000 0.4280 0.0244 0.0000 0.6974 0.0436 0.0000 -0.0003 0.0000 0.1229 -0.0001 0.0000 -0.0833 -0.0698 ( 16.91%) -0.4112*Cl 7 s( 29.08%)p 2.43( 70.65%)d 0.01( 0.26%) 0.0000 0.0000 0.5392 0.0074 -0.0017 0.0000 -0.4142 0.0098 0.0000 -0.7310 0.0232 0.0000 0.0001 0.0000 0.0382 0.0000 0.0000 -0.0232 -0.0253 170. (0.08006) BD*( 1)Al 1 -Cl 8 ( 83.09%) 0.9115*Al 1 s( 30.11%)p 2.23( 67.20%)d 0.09( 2.69%) 0.0000 0.0000 0.5484 -0.0199 -0.0012 0.0000 0.4364 0.0246 0.0000 -0.6922 -0.0433 0.0000 0.0014 0.0001 -0.1249 0.0002 -0.0005 -0.0803 -0.0698 ( 16.91%) -0.4113*Cl 8 s( 29.10%)p 2.43( 70.64%)d 0.01( 0.26%) 0.0000 0.0000 0.5394 0.0073 -0.0017 0.0000 -0.4236 0.0101 0.0000 0.7255 -0.0231 0.0000 -0.0016 0.0001 -0.0388 0.0001 -0.0002 -0.0223 -0.0254 171. (0.13304) BD*( 1)Al 2 -Br 3 ( 86.22%) 0.9285*Al 2 s( 19.87%)p 3.91( 77.70%)d 0.12( 2.43%) 0.0000 0.0008 -0.4450 -0.0276 -0.0011 0.0002 -0.5415 -0.0136 0.0000 0.0035 0.0003 0.0002 0.6941 0.0408 0.0008 0.1276 -0.0009 -0.0731 -0.0516 ( 13.78%) -0.3712*Br 3 s( 18.78%)p 4.31( 80.93%)d 0.02( 0.29%) 0.0000 0.0000 -0.0002 -0.4332 -0.0134 0.0025 0.0001 0.0000 0.0000 0.0000 0.7062 -0.0019 0.0000 0.0000 -0.0040 0.0000 0.0000 -0.0001 -0.5573 -0.0020 0.0000 0.0003 0.0000 0.0427 0.0000 -0.0004 0.0000 -0.0137 0.0001 -0.0292 172. (0.13255) BD*( 1)Al 2 -Br 4 ( 86.17%) 0.9283*Al 2 s( 19.95%)p 3.89( 77.62%)d 0.12( 2.43%) 0.0000 0.0008 -0.4458 -0.0274 -0.0011 0.0002 -0.5404 -0.0138 0.0000 0.0016 0.0002 -0.0002 -0.6945 -0.0409 0.0005 -0.1275 0.0004 -0.0730 -0.0519 ( 13.83%) -0.3719*Br 4 s( 18.82%)p 4.30( 80.89%)d 0.02( 0.29%) 0.0000 0.0000 -0.0002 -0.4336 -0.0134 0.0025 0.0001 0.0000 0.0000 0.0000 0.7055 -0.0018 0.0000 0.0000 -0.0026 0.0000 0.0000 0.0001 0.5578 0.0022 0.0000 0.0002 0.0000 -0.0427 0.0000 0.0003 0.0000 -0.0138 0.0001 -0.0291 173. (0.08018) BD*( 1)Al 2 -Cl 5 ( 83.09%) 0.9115*Al 2 s( 30.11%)p 2.23( 67.20%)d 0.09( 2.69%) 0.0000 0.0000 0.5484 -0.0195 -0.0012 0.0000 -0.4288 -0.0244 0.0000 0.6968 0.0436 0.0000 -0.0017 -0.0001 -0.1231 0.0003 -0.0006 -0.0830 -0.0698 ( 16.91%) -0.4113*Cl 5 s( 29.08%)p 2.43( 70.65%)d 0.01( 0.26%) 0.0000 0.0000 0.5392 0.0074 -0.0017 0.0000 0.4153 -0.0098 0.0000 -0.7304 0.0232 0.0000 0.0019 -0.0001 -0.0383 0.0001 -0.0002 -0.0231 -0.0254 174. (0.08007) BD*( 1)Al 2 -Cl 6 ( 83.09%) 0.9115*Al 2 s( 30.11%)p 2.23( 67.20%)d 0.09( 2.69%) 0.0000 0.0000 0.5483 -0.0199 -0.0012 0.0000 -0.4354 -0.0246 0.0000 -0.6928 -0.0433 0.0000 0.0002 0.0000 0.1246 -0.0001 0.0000 -0.0807 -0.0698 ( 16.91%) -0.4112*Cl 6 s( 29.10%)p 2.43( 70.63%)d 0.01( 0.26%) 0.0000 0.0000 0.5394 0.0073 -0.0017 0.0000 0.4217 -0.0101 0.0000 0.7265 -0.0231 0.0000 -0.0001 0.0000 0.0387 0.0000 0.0000 -0.0224 -0.0254 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Br 3 135.9 180.4 143.0 180.5 7.1 51.5 0.3 7.4 2. BD ( 1)Al 1 -Br 4 44.1 180.2 37.0 180.3 7.1 128.5 0.2 7.4 3. BD ( 1)Al 1 -Cl 7 90.0 61.2 90.0 58.6 2.6 -- -- -- 4. BD ( 1)Al 1 -Cl 8 89.9 299.5 89.9 302.1 2.6 -- -- -- 5. BD ( 1)Al 2 -Br 3 135.8 359.6 143.0 359.6 7.1 51.5 179.7 7.4 6. BD ( 1)Al 2 -Br 4 44.1 359.8 37.0 359.8 7.1 128.5 179.8 7.4 7. BD ( 1)Al 2 -Cl 5 90.1 118.8 90.1 121.5 2.6 -- -- -- 8. BD ( 1)Al 2 -Cl 6 90.0 240.6 90.0 238.0 2.6 -- -- -- 67. LP ( 1)Br 3 -- -- 179.7 262.9 -- -- -- -- 68. LP ( 2)Br 3 -- -- 89.7 270.0 -- -- -- -- 69. LP ( 1)Br 4 -- -- 0.1 286.6 -- -- -- -- 70. LP ( 2)Br 4 -- -- 90.2 270.0 -- -- -- -- 71. LP ( 1)Cl 5 -- -- 90.1 116.5 -- -- -- -- 72. LP ( 2)Cl 5 -- -- 90.3 208.7 -- -- -- -- 73. LP ( 3)Cl 5 -- -- 0.3 180.3 -- -- -- -- 74. LP ( 1)Cl 6 -- -- 90.0 242.9 -- -- -- -- 75. LP ( 2)Cl 6 -- -- 90.4 150.8 -- -- -- -- 76. LP ( 3)Cl 6 -- -- 0.4 150.0 -- -- -- -- 77. LP ( 1)Cl 7 -- -- 90.0 63.6 -- -- -- -- 78. LP ( 2)Cl 7 -- -- 89.5 331.4 -- -- -- -- 79. LP ( 3)Cl 7 -- -- 179.5 331.8 -- -- -- -- 80. LP ( 1)Cl 8 -- -- 89.8 297.1 -- -- -- -- 81. LP ( 2)Cl 8 -- -- 89.5 29.4 -- -- -- -- 82. LP ( 3)Cl 8 -- -- 179.5 14.4 -- -- -- -- 167. BD*( 1)Al 1 -Br 3 135.9 180.4 143.0 180.5 7.1 51.5 0.3 7.4 168. BD*( 1)Al 1 -Br 4 44.1 180.2 37.0 180.3 7.1 128.5 0.2 7.4 171. BD*( 1)Al 2 -Br 3 135.8 359.6 143.0 359.6 7.1 51.5 179.7 7.4 172. BD*( 1)Al 2 -Br 4 44.1 359.8 37.0 359.8 7.1 128.5 179.8 7.4 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 3 / 85. RY*( 3)Al 1 0.55 1.14 0.022 1. BD ( 1)Al 1 -Br 3 / 97. RY*( 5)Al 2 0.63 0.95 0.022 1. BD ( 1)Al 1 -Br 3 / 99. RY*( 7)Al 2 0.50 0.82 0.018 1. BD ( 1)Al 1 -Br 3 /168. BD*( 1)Al 1 -Br 4 2.65 0.62 0.037 1. BD ( 1)Al 1 -Br 3 /169. BD*( 1)Al 1 -Cl 7 1.35 0.72 0.028 1. BD ( 1)Al 1 -Br 3 /170. BD*( 1)Al 1 -Cl 8 1.34 0.72 0.028 1. BD ( 1)Al 1 -Br 3 /171. BD*( 1)Al 2 -Br 3 0.64 0.62 0.018 1. BD ( 1)Al 1 -Br 3 /172. BD*( 1)Al 2 -Br 4 2.00 0.62 0.032 1. BD ( 1)Al 1 -Br 3 /173. BD*( 1)Al 2 -Cl 5 0.60 0.72 0.019 1. BD ( 1)Al 1 -Br 3 /174. BD*( 1)Al 2 -Cl 6 0.63 0.72 0.019 2. BD ( 1)Al 1 -Br 4 / 85. RY*( 3)Al 1 0.56 1.13 0.023 2. BD ( 1)Al 1 -Br 4 / 97. RY*( 5)Al 2 0.64 0.95 0.022 2. BD ( 1)Al 1 -Br 4 /167. BD*( 1)Al 1 -Br 3 2.64 0.62 0.037 2. BD ( 1)Al 1 -Br 4 /169. BD*( 1)Al 1 -Cl 7 1.34 0.72 0.028 2. BD ( 1)Al 1 -Br 4 /170. BD*( 1)Al 1 -Cl 8 1.34 0.72 0.028 2. BD ( 1)Al 1 -Br 4 /171. BD*( 1)Al 2 -Br 3 2.03 0.62 0.032 2. BD ( 1)Al 1 -Br 4 /172. BD*( 1)Al 2 -Br 4 0.64 0.62 0.018 2. BD ( 1)Al 1 -Br 4 /173. BD*( 1)Al 2 -Cl 5 0.61 0.72 0.019 2. BD ( 1)Al 1 -Br 4 /174. BD*( 1)Al 2 -Cl 6 0.63 0.72 0.019 3. BD ( 1)Al 1 -Cl 7 / 84. RY*( 2)Al 1 0.91 1.22 0.030 3. BD ( 1)Al 1 -Cl 7 /167. BD*( 1)Al 1 -Br 3 1.86 0.73 0.034 3. BD ( 1)Al 1 -Cl 7 /168. BD*( 1)Al 1 -Br 4 1.87 0.73 0.034 3. BD ( 1)Al 1 -Cl 7 /170. BD*( 1)Al 1 -Cl 8 0.92 0.83 0.025 4. BD ( 1)Al 1 -Cl 8 / 84. RY*( 2)Al 1 0.93 1.22 0.030 4. BD ( 1)Al 1 -Cl 8 /167. BD*( 1)Al 1 -Br 3 1.86 0.73 0.034 4. BD ( 1)Al 1 -Cl 8 /168. BD*( 1)Al 1 -Br 4 1.86 0.73 0.034 4. BD ( 1)Al 1 -Cl 8 /169. BD*( 1)Al 1 -Cl 7 0.92 0.83 0.025 5. BD ( 1)Al 2 -Br 3 / 87. RY*( 5)Al 1 0.65 0.95 0.022 5. BD ( 1)Al 2 -Br 3 / 95. RY*( 3)Al 2 0.56 1.13 0.023 5. BD ( 1)Al 2 -Br 3 /167. BD*( 1)Al 1 -Br 3 0.64 0.62 0.018 5. BD ( 1)Al 2 -Br 3 /168. BD*( 1)Al 1 -Br 4 2.03 0.62 0.032 5. BD ( 1)Al 2 -Br 3 /169. BD*( 1)Al 1 -Cl 7 0.61 0.72 0.019 5. BD ( 1)Al 2 -Br 3 /170. BD*( 1)Al 1 -Cl 8 0.64 0.72 0.019 5. BD ( 1)Al 2 -Br 3 /172. BD*( 1)Al 2 -Br 4 2.64 0.62 0.037 5. BD ( 1)Al 2 -Br 3 /173. BD*( 1)Al 2 -Cl 5 1.34 0.72 0.028 5. BD ( 1)Al 2 -Br 3 /174. BD*( 1)Al 2 -Cl 6 1.34 0.72 0.028 6. BD ( 1)Al 2 -Br 4 / 87. RY*( 5)Al 1 0.63 0.95 0.022 6. BD ( 1)Al 2 -Br 4 / 89. RY*( 7)Al 1 0.50 0.82 0.018 6. BD ( 1)Al 2 -Br 4 / 95. RY*( 3)Al 2 0.55 1.13 0.022 6. BD ( 1)Al 2 -Br 4 /167. BD*( 1)Al 1 -Br 3 2.00 0.62 0.032 6. BD ( 1)Al 2 -Br 4 /168. BD*( 1)Al 1 -Br 4 0.65 0.62 0.018 6. BD ( 1)Al 2 -Br 4 /169. BD*( 1)Al 1 -Cl 7 0.60 0.72 0.019 6. BD ( 1)Al 2 -Br 4 /170. BD*( 1)Al 1 -Cl 8 0.63 0.72 0.019 6. BD ( 1)Al 2 -Br 4 /171. BD*( 1)Al 2 -Br 3 2.65 0.62 0.037 6. BD ( 1)Al 2 -Br 4 /173. BD*( 1)Al 2 -Cl 5 1.34 0.72 0.028 6. BD ( 1)Al 2 -Br 4 /174. BD*( 1)Al 2 -Cl 6 1.34 0.72 0.028 7. BD ( 1)Al 2 -Cl 5 / 94. RY*( 2)Al 2 0.91 1.22 0.030 7. BD ( 1)Al 2 -Cl 5 /171. BD*( 1)Al 2 -Br 3 1.87 0.73 0.034 7. BD ( 1)Al 2 -Cl 5 /172. BD*( 1)Al 2 -Br 4 1.86 0.73 0.034 7. BD ( 1)Al 2 -Cl 5 /174. BD*( 1)Al 2 -Cl 6 0.92 0.83 0.025 8. BD ( 1)Al 2 -Cl 6 / 94. RY*( 2)Al 2 0.93 1.22 0.030 8. BD ( 1)Al 2 -Cl 6 /171. BD*( 1)Al 2 -Br 3 1.87 0.73 0.034 8. BD ( 1)Al 2 -Cl 6 /172. BD*( 1)Al 2 -Br 4 1.86 0.73 0.034 8. BD ( 1)Al 2 -Cl 6 /173. BD*( 1)Al 2 -Cl 5 0.92 0.83 0.025 10. CR ( 2)Al 1 /171. BD*( 1)Al 2 -Br 3 0.57 4.91 0.049 10. CR ( 2)Al 1 /172. BD*( 1)Al 2 -Br 4 0.56 4.91 0.048 15. CR ( 2)Al 2 /167. BD*( 1)Al 1 -Br 3 0.56 4.91 0.049 15. CR ( 2)Al 2 /168. BD*( 1)Al 1 -Br 4 0.56 4.91 0.049 20. CR ( 2)Br 3 / 85. RY*( 3)Al 1 0.93 68.40 0.226 20. CR ( 2)Br 3 / 95. RY*( 3)Al 2 0.93 68.40 0.226 34. CR ( 2)Br 4 / 85. RY*( 3)Al 1 0.93 68.41 0.226 34. CR ( 2)Br 4 / 95. RY*( 3)Al 2 0.93 68.41 0.226 48. CR ( 2)Cl 5 / 93. RY*( 1)Al 2 0.63 10.78 0.074 48. CR ( 2)Cl 5 / 94. RY*( 2)Al 2 1.80 10.71 0.124 53. CR ( 2)Cl 6 / 93. RY*( 1)Al 2 0.60 10.78 0.072 53. CR ( 2)Cl 6 / 94. RY*( 2)Al 2 1.83 10.71 0.126 53. CR ( 2)Cl 6 / 98. RY*( 6)Al 2 0.51 10.51 0.066 58. CR ( 2)Cl 7 / 83. RY*( 1)Al 1 0.64 10.78 0.074 58. CR ( 2)Cl 7 / 84. RY*( 2)Al 1 1.79 10.71 0.124 63. CR ( 2)Cl 8 / 83. RY*( 1)Al 1 0.60 10.78 0.072 63. CR ( 2)Cl 8 / 84. RY*( 2)Al 1 1.83 10.71 0.126 63. CR ( 2)Cl 8 / 88. RY*( 6)Al 1 0.51 10.51 0.065 67. LP ( 1)Br 3 / 83. RY*( 1)Al 1 0.56 1.44 0.025 67. LP ( 1)Br 3 / 85. RY*( 3)Al 1 1.07 1.41 0.035 67. LP ( 1)Br 3 / 89. RY*( 7)Al 1 0.56 1.09 0.022 67. LP ( 1)Br 3 / 93. RY*( 1)Al 2 0.54 1.44 0.025 67. LP ( 1)Br 3 / 95. RY*( 3)Al 2 1.08 1.41 0.035 67. LP ( 1)Br 3 / 99. RY*( 7)Al 2 0.55 1.09 0.022 68. LP ( 2)Br 3 /169. BD*( 1)Al 1 -Cl 7 2.74 0.47 0.032 68. LP ( 2)Br 3 /170. BD*( 1)Al 1 -Cl 8 2.69 0.47 0.032 68. LP ( 2)Br 3 /173. BD*( 1)Al 2 -Cl 5 2.71 0.47 0.032 68. LP ( 2)Br 3 /174. BD*( 1)Al 2 -Cl 6 2.67 0.47 0.032 69. LP ( 1)Br 4 / 83. RY*( 1)Al 1 0.53 1.44 0.025 69. LP ( 1)Br 4 / 85. RY*( 3)Al 1 1.08 1.41 0.035 69. LP ( 1)Br 4 / 89. RY*( 7)Al 1 0.55 1.09 0.022 69. LP ( 1)Br 4 / 93. RY*( 1)Al 2 0.56 1.44 0.025 69. LP ( 1)Br 4 / 95. RY*( 3)Al 2 1.07 1.41 0.035 69. LP ( 1)Br 4 / 99. RY*( 7)Al 2 0.56 1.09 0.022 70. LP ( 2)Br 4 /169. BD*( 1)Al 1 -Cl 7 2.71 0.47 0.032 70. LP ( 2)Br 4 /170. BD*( 1)Al 1 -Cl 8 2.66 0.47 0.032 70. LP ( 2)Br 4 /173. BD*( 1)Al 2 -Cl 5 2.73 0.47 0.032 70. LP ( 2)Br 4 /174. BD*( 1)Al 2 -Cl 6 2.69 0.47 0.032 71. LP ( 1)Cl 5 / 93. RY*( 1)Al 2 0.72 1.44 0.029 71. LP ( 1)Cl 5 / 94. RY*( 2)Al 2 2.11 1.38 0.048 71. LP ( 1)Cl 5 / 98. RY*( 6)Al 2 0.75 1.17 0.026 71. LP ( 1)Cl 5 /174. BD*( 1)Al 2 -Cl 6 1.08 1.00 0.030 72. LP ( 2)Cl 5 / 93. RY*( 1)Al 2 1.73 0.90 0.036 72. LP ( 2)Cl 5 / 94. RY*( 2)Al 2 0.51 0.83 0.019 72. LP ( 2)Cl 5 / 97. RY*( 5)Al 2 0.52 0.68 0.017 72. LP ( 2)Cl 5 /171. BD*( 1)Al 2 -Br 3 2.97 0.35 0.029 72. LP ( 2)Cl 5 /172. BD*( 1)Al 2 -Br 4 3.04 0.35 0.030 72. LP ( 2)Cl 5 /174. BD*( 1)Al 2 -Cl 6 6.18 0.45 0.047 73. LP ( 3)Cl 5 / 95. RY*( 3)Al 2 0.91 0.87 0.025 73. LP ( 3)Cl 5 / 96. RY*( 4)Al 2 1.90 0.82 0.036 73. LP ( 3)Cl 5 /171. BD*( 1)Al 2 -Br 3 6.61 0.35 0.044 73. LP ( 3)Cl 5 /172. BD*( 1)Al 2 -Br 4 6.51 0.35 0.043 74. LP ( 1)Cl 6 / 93. RY*( 1)Al 2 0.69 1.44 0.028 74. LP ( 1)Cl 6 / 94. RY*( 2)Al 2 2.14 1.38 0.049 74. LP ( 1)Cl 6 / 98. RY*( 6)Al 2 0.80 1.17 0.027 74. LP ( 1)Cl 6 /173. BD*( 1)Al 2 -Cl 5 1.08 1.00 0.030 75. LP ( 2)Cl 6 / 93. RY*( 1)Al 2 1.76 0.90 0.036 75. LP ( 2)Cl 6 / 97. RY*( 5)Al 2 0.56 0.68 0.018 75. LP ( 2)Cl 6 /171. BD*( 1)Al 2 -Br 3 2.96 0.35 0.029 75. LP ( 2)Cl 6 /172. BD*( 1)Al 2 -Br 4 3.05 0.35 0.030 75. LP ( 2)Cl 6 /173. BD*( 1)Al 2 -Cl 5 6.18 0.45 0.047 76. LP ( 3)Cl 6 / 95. RY*( 3)Al 2 0.91 0.87 0.025 76. LP ( 3)Cl 6 / 96. RY*( 4)Al 2 1.91 0.82 0.036 76. LP ( 3)Cl 6 /171. BD*( 1)Al 2 -Br 3 6.62 0.35 0.044 76. LP ( 3)Cl 6 /172. BD*( 1)Al 2 -Br 4 6.50 0.35 0.043 77. LP ( 1)Cl 7 / 83. RY*( 1)Al 1 0.73 1.44 0.029 77. LP ( 1)Cl 7 / 84. RY*( 2)Al 1 2.10 1.38 0.048 77. LP ( 1)Cl 7 / 88. RY*( 6)Al 1 0.75 1.17 0.027 77. LP ( 1)Cl 7 /170. BD*( 1)Al 1 -Cl 8 1.07 1.00 0.030 78. LP ( 2)Cl 7 / 83. RY*( 1)Al 1 1.73 0.90 0.036 78. LP ( 2)Cl 7 / 84. RY*( 2)Al 1 0.51 0.83 0.019 78. LP ( 2)Cl 7 / 87. RY*( 5)Al 1 0.52 0.68 0.017 78. LP ( 2)Cl 7 /167. BD*( 1)Al 1 -Br 3 3.07 0.35 0.030 78. LP ( 2)Cl 7 /168. BD*( 1)Al 1 -Br 4 2.94 0.35 0.029 78. LP ( 2)Cl 7 /170. BD*( 1)Al 1 -Cl 8 6.19 0.45 0.047 79. LP ( 3)Cl 7 / 85. RY*( 3)Al 1 0.91 0.87 0.025 79. LP ( 3)Cl 7 / 86. RY*( 4)Al 1 1.91 0.82 0.036 79. LP ( 3)Cl 7 /167. BD*( 1)Al 1 -Br 3 6.47 0.35 0.043 79. LP ( 3)Cl 7 /168. BD*( 1)Al 1 -Br 4 6.64 0.35 0.044 80. LP ( 1)Cl 8 / 83. RY*( 1)Al 1 0.68 1.44 0.028 80. LP ( 1)Cl 8 / 84. RY*( 2)Al 1 2.15 1.38 0.049 80. LP ( 1)Cl 8 / 88. RY*( 6)Al 1 0.80 1.17 0.027 80. LP ( 1)Cl 8 /169. BD*( 1)Al 1 -Cl 7 1.07 1.00 0.030 81. LP ( 2)Cl 8 / 83. RY*( 1)Al 1 1.76 0.90 0.036 81. LP ( 2)Cl 8 / 87. RY*( 5)Al 1 0.56 0.68 0.018 81. LP ( 2)Cl 8 /167. BD*( 1)Al 1 -Br 3 3.08 0.35 0.030 81. LP ( 2)Cl 8 /168. BD*( 1)Al 1 -Br 4 2.93 0.35 0.029 81. LP ( 2)Cl 8 /169. BD*( 1)Al 1 -Cl 7 6.18 0.45 0.047 82. LP ( 3)Cl 8 / 85. RY*( 3)Al 1 0.91 0.87 0.026 82. LP ( 3)Cl 8 / 86. RY*( 4)Al 1 1.91 0.82 0.036 82. LP ( 3)Cl 8 /167. BD*( 1)Al 1 -Br 3 6.47 0.35 0.043 82. LP ( 3)Cl 8 /168. BD*( 1)Al 1 -Br 4 6.65 0.35 0.044 167. BD*( 1)Al 1 -Br 3 / 83. RY*( 1)Al 1 0.91 0.55 0.071 167. BD*( 1)Al 1 -Br 3 / 85. RY*( 3)Al 1 2.02 0.52 0.105 167. BD*( 1)Al 1 -Br 3 /111. RY*( 9)Br 3 0.75 0.52 0.069 167. BD*( 1)Al 1 -Br 3 /169. BD*( 1)Al 1 -Cl 7 1.87 0.10 0.038 167. BD*( 1)Al 1 -Br 3 /170. BD*( 1)Al 1 -Cl 8 1.88 0.10 0.038 168. BD*( 1)Al 1 -Br 4 / 83. RY*( 1)Al 1 0.87 0.55 0.070 168. BD*( 1)Al 1 -Br 4 / 85. RY*( 3)Al 1 2.03 0.52 0.106 168. BD*( 1)Al 1 -Br 4 /123. RY*( 9)Br 4 0.75 0.52 0.068 168. BD*( 1)Al 1 -Br 4 /169. BD*( 1)Al 1 -Cl 7 1.84 0.10 0.037 168. BD*( 1)Al 1 -Br 4 /170. BD*( 1)Al 1 -Cl 8 1.85 0.10 0.037 171. BD*( 1)Al 2 -Br 3 / 93. RY*( 1)Al 2 0.88 0.55 0.070 171. BD*( 1)Al 2 -Br 3 / 95. RY*( 3)Al 2 2.03 0.52 0.106 171. BD*( 1)Al 2 -Br 3 /111. RY*( 9)Br 3 0.75 0.52 0.069 171. BD*( 1)Al 2 -Br 3 /173. BD*( 1)Al 2 -Cl 5 1.85 0.10 0.037 171. BD*( 1)Al 2 -Br 3 /174. BD*( 1)Al 2 -Cl 6 1.84 0.10 0.037 172. BD*( 1)Al 2 -Br 4 / 93. RY*( 1)Al 2 0.90 0.55 0.071 172. BD*( 1)Al 2 -Br 4 / 95. RY*( 3)Al 2 2.02 0.52 0.105 172. BD*( 1)Al 2 -Br 4 /123. RY*( 9)Br 4 0.75 0.52 0.069 172. BD*( 1)Al 2 -Br 4 /173. BD*( 1)Al 2 -Cl 5 1.88 0.10 0.038 172. BD*( 1)Al 2 -Br 4 /174. BD*( 1)Al 2 -Cl 6 1.86 0.10 0.038 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 3 1.96317 -0.60809 168(g),172(v),169(g),170(g) 171(g),174(v),97(v),173(v) 85(g),99(v) 2. BD ( 1)Al 1 -Br 4 1.96307 -0.60638 167(g),171(v),169(g),170(g) 172(g),97(v),174(v),173(v) 85(g) 3. BD ( 1)Al 1 -Cl 7 1.97563 -0.72284 168(g),167(g),170(g),84(g) 4. BD ( 1)Al 1 -Cl 8 1.97567 -0.72315 168(g),167(g),169(g),84(g) 5. BD ( 1)Al 2 -Br 3 1.96306 -0.60689 172(g),168(v),174(g),173(g) 167(g),87(v),170(v),169(v) 95(g) 6. BD ( 1)Al 2 -Br 4 1.96318 -0.60746 171(g),167(v),174(g),173(g) 168(g),170(v),87(v),169(v) 95(g),89(v) 7. BD ( 1)Al 2 -Cl 5 1.97564 -0.72299 171(g),172(g),174(g),94(g) 8. BD ( 1)Al 2 -Cl 6 1.97566 -0.72325 171(g),172(g),173(g),94(g) 9. CR ( 1)Al 1 2.00000 -55.48766 10. CR ( 2)Al 1 1.99963 -4.89638 171(v),172(v) 11. CR ( 3)Al 1 1.99993 -2.79770 12. CR ( 4)Al 1 1.99996 -2.79455 13. CR ( 5)Al 1 1.99993 -2.79967 14. CR ( 1)Al 2 2.00000 -55.48763 15. CR ( 2)Al 2 1.99963 -4.89643 168(v),167(v) 16. CR ( 3)Al 2 1.99993 -2.79773 17. CR ( 4)Al 2 1.99996 -2.79457 18. CR ( 5)Al 2 1.99993 -2.79969 19. CR ( 1)Br 3 2.00000 -476.59271 20. CR ( 2)Br 3 1.99993 -67.87446 85(v),95(v) 21. CR ( 3)Br 3 1.99981 -8.65617 22. CR ( 4)Br 3 1.99999 -54.74885 23. CR ( 5)Br 3 1.99991 -8.29101 24. CR ( 6)Br 3 2.00000 -54.74661 25. CR ( 7)Br 3 1.99998 -8.28631 26. CR ( 8)Br 3 1.99999 -54.74823 27. CR ( 9)Br 3 1.99995 -8.29054 28. CR ( 10)Br 3 1.99999 -2.70646 29. CR ( 11)Br 3 1.99994 -2.71054 30. CR ( 12)Br 3 1.99999 -2.70585 31. CR ( 13)Br 3 1.99998 -2.70649 32. CR ( 14)Br 3 1.99998 -2.70873 33. CR ( 1)Br 4 2.00000 -476.59266 34. CR ( 2)Br 4 1.99993 -67.88197 95(v),85(v) 35. CR ( 3)Br 4 1.99981 -8.64848 36. CR ( 4)Br 4 1.99999 -54.74435 37. CR ( 5)Br 4 1.99991 -8.29522 38. CR ( 6)Br 4 2.00000 -54.74211 39. CR ( 7)Br 4 1.99998 -8.29052 40. CR ( 8)Br 4 1.99999 -54.74374 41. CR ( 9)Br 4 1.99995 -8.29475 42. CR ( 10)Br 4 1.99999 -2.70630 43. CR ( 11)Br 4 1.99994 -2.71039 44. CR ( 12)Br 4 1.99999 -2.70570 45. CR ( 13)Br 4 1.99998 -2.70633 46. CR ( 14)Br 4 1.99998 -2.70858 47. CR ( 1)Cl 5 2.00000 -100.45349 48. CR ( 2)Cl 5 1.99978 -10.21918 94(v),93(v) 49. CR ( 3)Cl 5 1.99997 -7.22396 50. CR ( 4)Cl 5 1.99995 -7.22624 51. CR ( 5)Cl 5 1.99999 -7.22313 52. CR ( 1)Cl 6 2.00000 -100.45370 53. CR ( 2)Cl 6 1.99978 -10.21895 94(v),93(v),98(v) 54. CR ( 3)Cl 6 1.99997 -7.22402 55. CR ( 4)Cl 6 1.99995 -7.22623 56. CR ( 5)Cl 6 1.99999 -7.22316 57. CR ( 1)Cl 7 2.00000 -100.45351 58. CR ( 2)Cl 7 1.99978 -10.21898 84(v),83(v) 59. CR ( 3)Cl 7 1.99997 -7.22385 60. CR ( 4)Cl 7 1.99995 -7.22614 61. CR ( 5)Cl 7 1.99999 -7.22303 62. CR ( 1)Cl 8 2.00000 -100.45373 63. CR ( 2)Cl 8 1.99978 -10.21897 84(v),83(v),88(v) 64. CR ( 3)Cl 8 1.99997 -7.22404 65. CR ( 4)Cl 8 1.99995 -7.22623 66. CR ( 5)Cl 8 1.99999 -7.22317 67. LP ( 1)Br 3 1.98226 -0.87766 95(v),85(v),89(v),83(v) 99(v),93(v) 68. LP ( 2)Br 3 1.94908 -0.35486 169(v),173(v),170(v),174(v) 69. LP ( 1)Br 4 1.98231 -0.87787 85(v),95(v),99(v),93(v) 89(v),83(v) 70. LP ( 2)Br 4 1.94915 -0.35469 173(v),169(v),174(v),170(v) 71. LP ( 1)Cl 5 1.98306 -0.88591 94(v),174(v),98(v),93(v) 72. LP ( 2)Cl 5 1.93255 -0.33904 174(v),172(v),171(v),93(v) 97(v),94(v) 73. LP ( 3)Cl 5 1.92508 -0.33999 171(v),172(v),96(v),95(v) 74. LP ( 1)Cl 6 1.98306 -0.88585 94(v),173(v),98(v),93(v) 75. LP ( 2)Cl 6 1.93259 -0.33908 173(v),172(v),171(v),93(v) 97(v) 76. LP ( 3)Cl 6 1.92506 -0.34004 171(v),172(v),96(v),95(v) 77. LP ( 1)Cl 7 1.98306 -0.88582 84(v),170(v),88(v),83(v) 78. LP ( 2)Cl 7 1.93260 -0.33895 170(v),167(v),168(v),83(v) 87(v),84(v) 79. LP ( 3)Cl 7 1.92513 -0.33990 168(v),167(v),86(v),85(v) 80. LP ( 1)Cl 8 1.98306 -0.88586 84(v),169(v),88(v),83(v) 81. LP ( 2)Cl 8 1.93260 -0.33909 169(v),167(v),168(v),83(v) 87(v) 82. LP ( 3)Cl 8 1.92505 -0.34003 168(v),167(v),86(v),85(v) 83. RY*( 1)Al 1 0.02183 0.55740 84. RY*( 2)Al 1 0.01948 0.49287 85. RY*( 3)Al 1 0.01742 0.52757 86. RY*( 4)Al 1 0.00929 0.48427 87. RY*( 5)Al 1 0.00415 0.33916 88. RY*( 6)Al 1 0.00380 0.28634 89. RY*( 7)Al 1 0.00228 0.21681 90. RY*( 8)Al 1 0.00179 0.36461 91. RY*( 9)Al 1 0.00071 0.19547 92. RY*( 10)Al 1 0.00001 1.98825 93. RY*( 1)Al 2 0.02183 0.55757 94. RY*( 2)Al 2 0.01948 0.49287 95. RY*( 3)Al 2 0.01741 0.52754 96. RY*( 4)Al 2 0.00930 0.48427 97. RY*( 5)Al 2 0.00415 0.33916 98. RY*( 6)Al 2 0.00380 0.28628 99. RY*( 7)Al 2 0.00228 0.21674 100. RY*( 8)Al 2 0.00179 0.36441 101. RY*( 9)Al 2 0.00071 0.19558 102. RY*( 10)Al 2 0.00001 1.98822 103. RY*( 1)Br 3 0.00093 1.03239 104. RY*( 2)Br 3 0.00058 0.45355 105. RY*( 3)Br 3 0.00054 1.09874 106. RY*( 4)Br 3 0.00032 0.49896 107. RY*( 5)Br 3 0.00023 0.79451 108. RY*( 6)Br 3 0.00010 1.03978 109. RY*( 7)Br 3 0.00009 0.49792 110. RY*( 8)Br 3 0.00005 2.13924 111. RY*( 9)Br 3 0.00005 0.53298 112. RY*( 10)Br 3 0.00001 20.98843 113. RY*( 11)Br 3 0.00000 23.08603 114. RY*( 12)Br 3 0.00000 39.38103 115. RY*( 1)Br 4 0.00093 1.03348 116. RY*( 2)Br 4 0.00057 0.45362 117. RY*( 3)Br 4 0.00054 1.09451 118. RY*( 4)Br 4 0.00032 0.49912 119. RY*( 5)Br 4 0.00023 0.79421 120. RY*( 6)Br 4 0.00010 1.04472 121. RY*( 7)Br 4 0.00009 0.49798 122. RY*( 8)Br 4 0.00005 2.13779 123. RY*( 9)Br 4 0.00005 0.53287 124. RY*( 10)Br 4 0.00001 21.02889 125. RY*( 11)Br 4 0.00000 23.08211 126. RY*( 12)Br 4 0.00000 39.34052 127. RY*( 1)Cl 5 0.00040 0.86489 128. RY*( 2)Cl 5 0.00014 0.60961 129. RY*( 3)Cl 5 0.00011 0.60180 130. RY*( 4)Cl 5 0.00011 0.87024 131. RY*( 5)Cl 5 0.00008 0.78248 132. RY*( 6)Cl 5 0.00004 0.62014 133. RY*( 7)Cl 5 0.00001 0.77970 134. RY*( 8)Cl 5 0.00001 0.85520 135. RY*( 9)Cl 5 0.00000 4.18834 136. RY*( 10)Cl 5 0.00001 0.84873 137. RY*( 1)Cl 6 0.00040 0.86515 138. RY*( 2)Cl 6 0.00014 0.60963 139. RY*( 3)Cl 6 0.00011 0.60385 140. RY*( 4)Cl 6 0.00011 0.86875 141. RY*( 5)Cl 6 0.00008 0.78236 142. RY*( 6)Cl 6 0.00004 0.61932 143. RY*( 7)Cl 6 0.00001 0.77991 144. RY*( 8)Cl 6 0.00001 0.85510 145. RY*( 9)Cl 6 0.00000 4.18937 146. RY*( 10)Cl 6 0.00001 0.84761 147. RY*( 1)Cl 7 0.00040 0.86507 148. RY*( 2)Cl 7 0.00014 0.60943 149. RY*( 3)Cl 7 0.00011 0.60206 150. RY*( 4)Cl 7 0.00011 0.87004 151. RY*( 5)Cl 7 0.00008 0.78275 152. RY*( 6)Cl 7 0.00004 0.61974 153. RY*( 7)Cl 7 0.00001 0.78033 154. RY*( 8)Cl 7 0.00001 0.85530 155. RY*( 9)Cl 7 0.00000 4.18834 156. RY*( 10)Cl 7 0.00001 0.84893 157. RY*( 1)Cl 8 0.00040 0.86490 158. RY*( 2)Cl 8 0.00014 0.60968 159. RY*( 3)Cl 8 0.00011 0.60348 160. RY*( 4)Cl 8 0.00011 0.86916 161. RY*( 5)Cl 8 0.00008 0.78252 162. RY*( 6)Cl 8 0.00004 0.61990 163. RY*( 7)Cl 8 0.00001 0.77928 164. RY*( 8)Cl 8 0.00001 0.85505 165. RY*( 9)Cl 8 0.00000 4.18957 166. RY*( 10)Cl 8 0.00001 0.84738 167. BD*( 1)Al 1 -Br 3 0.13244 0.01093 172(v),171(g),168(g),85(g) 170(g),169(g),83(g),111(g) 168. BD*( 1)Al 1 -Br 4 0.13312 0.00996 171(v),172(g),167(g),85(g) 170(g),169(g),123(g),83(g) 169. BD*( 1)Al 1 -Cl 7 0.08022 0.11156 170. BD*( 1)Al 1 -Cl 8 0.08006 0.11156 171. BD*( 1)Al 2 -Br 3 0.13304 0.01014 168(v),172(g),167(g),95(g) 173(g),174(g),93(g),111(g) 172. BD*( 1)Al 2 -Br 4 0.13255 0.01069 167(v),171(g),168(g),95(g) 173(g),174(g),93(g),123(g) 173. BD*( 1)Al 2 -Cl 5 0.08018 0.11154 174. BD*( 1)Al 2 -Cl 6 0.08007 0.11163 ------------------------------- Total Lewis 162.97733 ( 99.3764%) Valence non-Lewis 0.85168 ( 0.5193%) Rydberg non-Lewis 0.17099 ( 0.1043%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0036 0.0118 0.0157 11.7882 17.7895 18.8020 Low frequencies --- 20.9631 63.0857 86.9404 Diagonal vibrational polarizability: 103.5051586 91.7144787 48.5928342 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 A A A Frequencies -- 17.7986 63.0857 86.9404 Red. masses -- 40.6350 34.9689 36.1809 Frc consts -- 0.0076 0.0820 0.1611 IR Inten -- 0.7617 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.05 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 2 13 0.00 -0.05 0.00 0.00 0.00 0.00 0.19 0.00 0.00 3 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 4 35 0.00 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.14 5 17 -0.38 -0.27 0.00 0.00 0.00 0.50 0.45 0.14 0.00 6 17 0.38 -0.27 0.00 0.00 0.00 -0.50 0.45 -0.14 0.00 7 17 0.38 -0.26 0.00 0.00 0.00 -0.50 -0.45 0.14 0.00 8 17 -0.38 -0.27 0.00 0.00 0.00 0.50 -0.45 -0.14 0.00 4 5 6 A A A Frequencies -- 89.1879 106.0524 113.5226 Red. masses -- 47.7762 44.3292 32.7435 Frc consts -- 0.2239 0.2938 0.2486 IR Inten -- 0.0008 5.7305 0.0016 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 0.00 0.00 0.14 0.00 -0.37 0.00 2 13 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.37 0.00 3 35 0.00 0.38 -0.01 0.00 0.01 0.33 0.00 0.00 0.00 4 35 0.00 -0.38 -0.01 0.00 -0.01 0.33 0.00 0.00 0.00 5 17 0.00 0.00 -0.41 0.00 0.00 -0.43 -0.39 0.17 0.00 6 17 0.00 0.00 0.43 0.00 0.00 -0.43 0.39 0.17 0.00 7 17 0.00 0.00 -0.41 0.00 0.00 -0.43 -0.39 -0.17 0.00 8 17 0.00 0.00 0.43 0.00 0.00 -0.42 0.39 -0.17 0.00 7 8 9 A A A Frequencies -- 123.0884 135.0282 137.7475 Red. masses -- 40.7066 44.3290 39.6542 Frc consts -- 0.3634 0.4762 0.4433 IR Inten -- 9.1889 0.0000 4.0401 Atom AN X Y Z X Y Z X Y Z 1 13 0.14 0.01 0.00 0.00 0.00 0.35 0.00 -0.35 0.00 2 13 0.15 0.00 0.00 0.00 0.00 -0.35 0.00 -0.35 0.00 3 35 0.26 0.00 0.00 0.36 0.00 0.00 0.00 0.27 -0.01 4 35 0.26 0.00 0.00 -0.36 0.00 0.00 0.00 0.27 0.00 5 17 -0.35 -0.28 0.00 0.00 0.00 0.35 0.35 -0.18 0.00 6 17 -0.36 0.28 0.00 0.00 0.00 0.35 -0.35 -0.17 0.00 7 17 -0.35 0.28 0.00 0.00 0.00 -0.35 -0.35 -0.18 0.00 8 17 -0.36 -0.28 0.00 0.00 0.00 -0.35 0.35 -0.17 0.00 10 11 12 A A A Frequencies -- 159.0020 178.0613 238.1702 Red. masses -- 55.4357 32.2276 37.0439 Frc consts -- 0.8257 0.6020 1.2381 IR Inten -- 0.0001 0.0052 96.6028 Atom AN X Y Z X Y Z X Y Z 1 13 0.28 0.00 0.02 -0.01 0.00 0.67 0.48 0.00 0.00 2 13 -0.28 0.00 -0.01 0.01 0.00 -0.67 0.48 0.00 -0.01 3 35 -0.01 0.00 0.50 -0.22 0.00 0.00 -0.26 0.00 0.00 4 35 0.01 0.00 -0.50 0.23 0.00 0.00 -0.25 0.00 0.00 5 17 0.15 0.26 0.00 0.00 0.00 0.00 0.10 -0.30 0.00 6 17 0.14 -0.26 0.00 0.00 0.00 0.00 0.11 0.30 0.00 7 17 -0.15 0.26 0.00 0.00 -0.01 0.00 0.10 0.30 0.00 8 17 -0.14 -0.26 0.00 0.00 0.01 0.00 0.11 -0.30 0.00 13 14 15 A A A Frequencies -- 246.2933 339.6663 464.7898 Red. masses -- 35.7827 30.2831 30.6562 Frc consts -- 1.2789 2.0585 3.9019 IR Inten -- 0.0022 149.5054 331.9359 Atom AN X Y Z X Y Z X Y Z 1 13 0.45 0.00 0.01 0.00 0.00 0.68 0.52 0.00 0.00 2 13 -0.45 0.00 -0.01 0.00 0.00 0.68 0.52 0.00 0.00 3 35 0.00 0.00 -0.21 0.00 0.00 -0.18 -0.03 0.00 0.00 4 35 0.00 0.00 0.22 0.00 0.00 -0.17 -0.03 0.00 0.00 5 17 -0.11 0.34 0.00 0.00 0.00 -0.06 -0.17 0.29 0.00 6 17 -0.11 -0.34 0.00 0.00 0.00 -0.06 -0.17 -0.29 0.00 7 17 0.11 0.34 0.00 0.00 0.00 -0.06 -0.17 -0.29 0.00 8 17 0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 0.29 0.00 16 17 18 A A A Frequencies -- 493.9559 607.8511 613.7162 Red. masses -- 30.0264 29.1499 29.1110 Frc consts -- 4.3165 6.3457 6.4602 IR Inten -- 0.0114 0.1976 297.6215 Atom AN X Y Z X Y Z X Y Z 1 13 0.56 0.00 0.00 0.00 0.62 0.00 0.00 0.59 0.00 2 13 -0.56 0.00 0.00 0.00 -0.59 0.00 0.00 0.62 0.00 3 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 4 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 5 17 0.16 -0.26 0.00 -0.12 0.22 0.00 0.12 -0.23 0.00 6 17 0.16 0.26 0.00 0.12 0.22 0.00 -0.13 -0.23 0.00 7 17 -0.16 -0.26 0.00 -0.13 -0.23 0.00 -0.12 -0.22 0.00 8 17 -0.16 0.26 0.00 0.13 -0.23 0.00 0.12 -0.22 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3469.591746033.034296161.69468 X 1.00000 0.00005 0.00000 Y 0.00000 0.00161 1.00000 Z -0.00005 1.00000 -0.00161 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02496 0.01436 0.01406 Rotational constants (GHZ): 0.52016 0.29914 0.29290 Zero-point vibrational energy 25205.1 (Joules/Mol) 6.02416 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.61 90.77 125.09 128.32 152.59 (Kelvin) 163.33 177.10 194.28 198.19 228.77 256.19 342.67 354.36 488.70 668.73 710.69 874.56 883.00 Zero-point correction= 0.009600 (Hartree/Particle) Thermal correction to Energy= 0.022498 Thermal correction to Enthalpy= 0.023442 Thermal correction to Gibbs Free Energy= -0.034814 Sum of electronic and zero-point Energies= -7469.531675 Sum of electronic and thermal Energies= -7469.518777 Sum of electronic and thermal Enthalpies= -7469.517833 Sum of electronic and thermal Free Energies= -7469.576090 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.118 37.000 122.612 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.222 Vibrational 12.340 31.038 45.923 Vibration 1 0.593 1.986 6.866 Vibration 2 0.597 1.972 4.358 Vibration 3 0.601 1.958 3.728 Vibration 4 0.602 1.957 3.678 Vibration 5 0.605 1.944 3.340 Vibration 6 0.607 1.938 3.208 Vibration 7 0.610 1.930 3.051 Vibration 8 0.613 1.918 2.873 Vibration 9 0.614 1.916 2.835 Vibration 10 0.621 1.893 2.562 Vibration 11 0.628 1.869 2.349 Vibration 12 0.656 1.782 1.817 Vibration 13 0.661 1.769 1.757 Vibration 14 0.720 1.596 1.214 Vibration 15 0.822 1.328 0.752 Vibration 16 0.850 1.263 0.673 Vibration 17 0.967 1.015 0.436 Vibration 18 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.103143D+17 16.013442 36.872312 Total V=0 0.268641D+21 20.429173 47.039909 Vib (Bot) 0.978747D+01 0.990670 2.281103 Vib (Bot) 1 0.116392D+02 1.065922 2.454377 Vib (Bot) 2 0.327216D+01 0.514835 1.185452 Vib (Bot) 3 0.236614D+01 0.374040 0.861258 Vib (Bot) 4 0.230563D+01 0.362789 0.835353 Vib (Bot) 5 0.193282D+01 0.286192 0.658982 Vib (Bot) 6 0.180278D+01 0.255942 0.589329 Vib (Bot) 7 0.165905D+01 0.219859 0.506244 Vib (Bot) 8 0.150786D+01 0.178361 0.410692 Vib (Bot) 9 0.147704D+01 0.169392 0.390039 Vib (Bot) 10 0.127186D+01 0.104438 0.240477 Vib (Bot) 11 0.112874D+01 0.052593 0.121099 Vib (Bot) 12 0.823965D+00 -0.084091 -0.193628 Vib (Bot) 13 0.793819D+00 -0.100278 -0.230899 Vib (Bot) 14 0.546784D+00 -0.262184 -0.603701 Vib (Bot) 15 0.364493D+00 -0.438311 -1.009248 Vib (Bot) 16 0.334509D+00 -0.475592 -1.095092 Vib (Bot) 17 0.243666D+00 -0.613205 -1.411956 Vib (Bot) 18 0.239866D+00 -0.620031 -1.427675 Vib (V=0) 0.254919D+06 5.406401 12.448699 Vib (V=0) 1 0.121499D+02 1.084573 2.497322 Vib (V=0) 2 0.381014D+01 0.580941 1.337667 Vib (V=0) 3 0.291839D+01 0.465143 1.071032 Vib (V=0) 4 0.285922D+01 0.456247 1.050549 Vib (V=0) 5 0.249645D+01 0.397323 0.914869 Vib (V=0) 6 0.237083D+01 0.374901 0.863241 Vib (V=0) 7 0.223276D+01 0.348841 0.803236 Vib (V=0) 8 0.208860D+01 0.319855 0.736493 Vib (V=0) 9 0.205937D+01 0.313735 0.722401 Vib (V=0) 10 0.186661D+01 0.271053 0.624123 Vib (V=0) 11 0.173452D+01 0.239180 0.550733 Vib (V=0) 12 0.146380D+01 0.165483 0.381038 Vib (V=0) 13 0.143816D+01 0.157808 0.363366 Vib (V=0) 14 0.124093D+01 0.093746 0.215859 Vib (V=0) 15 0.111875D+01 0.048734 0.112215 Vib (V=0) 16 0.110158D+01 0.042015 0.096744 Vib (V=0) 17 0.105621D+01 0.023752 0.054690 Vib (V=0) 18 0.105456D+01 0.023071 0.053123 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.406540D+07 6.609104 15.218023 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.010808853 0.000029098 -0.000205435 2 13 -0.010890551 -0.000016140 0.000011273 3 35 0.000119126 0.000058766 -0.009588776 4 35 -0.000114582 0.000033000 0.009783307 5 17 0.000831907 0.000655919 0.000003009 6 17 0.000904299 -0.000720871 0.000004328 7 17 -0.000831765 0.000639724 -0.000000112 8 17 -0.000827287 -0.000679497 -0.000007595 ------------------------------------------------------------------- Cartesian Forces: Max 0.010890551 RMS 0.004222339 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 --- 0.00051 0.00527 0.01027 0.01595 0.01694 Eigenvalues --- 0.01992 0.02360 0.02581 0.03261 0.04683 Eigenvalues --- 0.05798 0.09515 0.11055 0.15216 0.25548 Eigenvalues --- 0.28402 0.41325 0.42027 Angle between quadratic step and forces= 30.21 degrees. Linear search not attempted -- first point. TrRot= -0.000041 0.000571 0.000424 0.000003 0.000070 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.58413 0.01081 0.00000 0.08119 0.08118 0.66531 Y1 -2.53674 0.00003 0.00000 0.00108 0.00166 -2.53509 Z1 0.20732 -0.00021 0.00000 -0.00564 -0.00526 0.20206 X2 7.13544 -0.01089 0.00000 -0.08204 -0.08205 7.05339 Y2 -2.53725 -0.00002 0.00000 -0.00146 -0.00085 -2.53809 Z2 0.20345 0.00001 0.00000 0.00469 0.00461 0.20806 X3 3.85681 0.00012 0.00000 0.00201 0.00223 3.85904 Y3 -2.55849 0.00006 0.00000 0.00558 0.00617 -2.55232 Z3 3.58011 -0.00959 0.00000 -0.06637 -0.06622 3.51389 X4 3.86240 -0.00011 0.00000 -0.00247 -0.00271 3.85969 Y4 -2.54964 0.00003 0.00000 0.00524 0.00584 -2.54380 Z4 -3.17226 0.00978 0.00000 0.06890 0.06905 -3.10321 X5 9.04425 0.00083 0.00000 -0.02201 -0.02204 9.02221 Y5 0.92772 0.00066 0.00000 -0.02205 -0.02142 0.90630 Z5 0.21277 0.00000 0.00000 -0.00149 -0.00171 0.21107 X6 9.07563 0.00090 0.00000 -0.03249 -0.03248 9.04315 Y6 -5.98424 -0.00072 0.00000 0.01335 0.01398 -5.97026 Z6 0.20307 0.00000 0.00000 -0.00071 -0.00092 0.20215 X7 -1.32011 -0.00083 0.00000 0.01994 0.01990 -1.30020 Y7 0.93110 0.00064 0.00000 -0.02041 -0.01985 0.91124 Z7 0.20730 0.00000 0.00000 0.00017 0.00069 0.20799 X8 -1.36349 -0.00083 0.00000 0.03596 0.03597 -1.32752 Y8 -5.97987 -0.00068 0.00000 0.01392 0.01448 -5.96539 Z8 0.19921 -0.00001 0.00000 -0.00076 -0.00024 0.19897 Item Value Threshold Converged? Maximum Force 0.010891 0.000450 NO RMS Force 0.004222 0.000300 NO Maximum Displacement 0.082053 0.001800 NO RMS Displacement 0.033607 0.001200 NO Predicted change in Energy=-1.471593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-128|Freq|RB3LYP|6-31G(d,p)|Al2Br2Cl4|XX516| 15-May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivit y||Title Card Required||0,1|Al,0.30910959,-1.34238559,0.1097092|Al,3.7 7591359,-1.34265259,0.1076592|Br,2.04093359,-1.35389559,1.8945122|Br,2 .04389459,-1.34920959,-1.6786888|Cl,4.78601059,0.49093041,0.1125952|Cl ,4.80261759,-3.16672259,0.1074612|Cl,-0.69857041,0.49271441,0.1096962| Cl,-0.72153041,-3.16441259,0.1054172||Version=EM64W-G09RevD.01|State=1 -A|HF=-7469.5412754|RMSD=9.839e-009|RMSF=4.222e-003|ZeroPoint=0.009600 1|Thermal=0.0224982|Dipole=0.0018341,-0.0085148,0.0016855|DipoleDeriv= 2.2185272,0.0007541,0.0002067,-0.0015551,1.7631333,0.0004222,0.0005778 ,0.0004131,1.348318,2.2183218,-0.0001346,0.0005399,0.0019851,1.7634608 ,0.0006348,0.0009787,0.0006446,1.3483172,-0.9511552,0.0002358,0.000110 9,-0.0000483,-0.1802937,0.0031335,0.0001159,0.0030527,-0.6783896,-0.95 09155,0.0002697,0.0001618,-0.0000918,-0.1806106,-0.0018282,0.0001777,- 0.0017537,-0.6792225,-0.630792,-0.2542662,-0.0006711,-0.3656538,-0.793 7436,-0.0010804,-0.0010439,-0.0012571,-0.334735,-0.6364024,0.2567141,0 .0000285,0.3673377,-0.7891726,-0.000193,-0.0000282,-0.0000465,-0.33473 26,-0.630143,0.2538577,0.0001269,0.3654239,-0.7945835,-0.0002844,0.000 0568,-0.0000244,-0.3348527,-0.6374409,-0.2574307,-0.0005037,-0.3673977 ,-0.78819,-0.0008044,-0.0008348,-0.0010287,-0.3347029|Polar=129.903107 9,0.0237977,114.2380971,0.0098417,0.0231906,95.8323702|PG=C01 [X(Al2Br 2Cl4)]|NImag=0||0.14411233,0.00096319,0.26126624,0.00074638,0.00022969 ,0.06247757,-0.01780043,0.00005723,-0.00001104,0.14402745,-0.00005183, 0.00330003,-0.00004143,-0.00068675,0.26153780,-0.00000057,-0.00004048, 0.03463508,0.00046398,0.00028921,0.06241350,-0.02223931,0.00006254,-0. 00746746,-0.02180279,-0.00006038,0.00702456,0.05591822,0.00010652,-0.0 0737670,0.00018162,-0.00009921,-0.00737122,0.00016389,-0.00002704,0.01 555203,-0.01833038,0.00017065,-0.03571394,0.01787384,0.00016017,-0.035 25545,0.00044998,-0.00040542,0.08162147,-0.02168891,0.00004456,0.00689 948,-0.02209924,-0.00004777,-0.00730741,0.00606785,0.00000143,0.000022 06,0.05563219,0.00006047,-0.00739268,-0.00011070,-0.00005705,-0.007399 45,-0.00009295,0.00000195,0.00180474,0.00003256,-0.00002972,0.01558838 ,0.01774186,-0.00009908,-0.03515185,-0.01816255,-0.00009125,-0.0355750 0,0.00002100,0.00000768,-0.01359178,0.00042445,0.00023923,0.08139398,0 .00273844,-0.00016576,0.00000883,-0.04331201,-0.06385869,-0.00018628,- 0.00445057,-0.00373262,0.00223271,-0.00443164,-0.00373580,-0.00225348, 0.04848866,0.00226737,-0.00113999,0.00000938,-0.06084227,-0.12443112,- 0.00032380,-0.00383428,-0.00068274,0.00094189,-0.00381269,-0.00067303, 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50355,-0.00000023,0.04829698,0.06067663,-0.12451168,0.00001714,-0.0022 7123,-0.00114040,0.00000263,0.00383939,-0.00069164,0.00094588,0.003828 84,-0.00067886,-0.00095513,0.00056628,0.00095561,0.00000136,0.00051762 ,-0.00017029,-0.00000108,-0.06915616,0.13395557,-0.00000745,-0.0000036 9,-0.00807794,0.00000147,0.00000676,-0.00502862,-0.00535013,0.00269402 ,0.00072741,0.00534247,-0.00268066,0.00072036,-0.00000027,-0.00000064, 0.00066355,-0.00000098,-0.00000096,0.00082377,0.00001315,-0.00000083,0 .00764538,-0.04475663,-0.06480390,-0.00016961,0.00275660,-0.00015011,0 .00000276,-0.00452315,-0.00371005,-0.00224539,-0.00452124,-0.00369276, 0.00222657,-0.00064777,-0.00051732,-0.00000132,-0.00061759,0.00056680, 0.00000006,0.00222128,0.00199863,0.00000174,0.05008850,-0.06179519,-0. 12305982,-0.00028751,0.00222146,-0.00108440,0.00000605,-0.00376492,-0. 00061309,-0.00091757,-0.00377679,-0.00061824,0.00091925,-0.00050262,-0 .00016890,-0.00000126,-0.00056486,0.00092908,-0.00000039,-0.00212579,- 0.00771831,-0.00001401,0.07030870,0.13233367,-0.00015561,-0.00026732,- 0.00809422,0.00000675,0.00000347,-0.00504269,-0.00537760,-0.00266062,0 .00073709,0.00534818,0.00263963,0.00074818,-0.00000239,-0.00000184,0.0 0082216,-0.00000157,0.00000121,0.00066911,-0.00000294,-0.00000999,0.00 252609,0.00018518,0.00029545,0.00763428||-0.01080885,-0.00002910,0.000 20543,0.01089055,0.00001614,-0.00001127,-0.00011913,-0.00005877,0.0095 8878,0.00011458,-0.00003300,-0.00978331,-0.00083191,-0.00065592,-0.000 00301,-0.00090430,0.00072087,-0.00000433,0.00083176,-0.00063972,0.0000 0011,0.00082729,0.00067950,0.00000759|||@ THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 2 minutes 0.0 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue May 15 15:10:10 2018.