Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10352. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-May-2019 ****************************************** %chk=D:\inorganic comp lab year 2\progect\AL2BR2CL4 TRANS 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; --------------- Al2Br2Cl4 trans --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.61417 0. Al 0. -1.61417 0. Br -1.93537 2.71904 0. Br 1.93537 -2.71904 0. Cl -1.85905 -2.58429 0. Cl 0. 0. 1.6349 Cl 0. 0. -1.6349 Cl 1.85905 2.58429 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.614174 0.000000 2 13 0 0.000000 -1.614174 0.000000 3 35 0 -1.935370 2.719041 0.000000 4 35 0 1.935370 -2.719041 0.000000 5 17 0 -1.859053 -2.584287 0.000000 6 17 0 0.000000 0.000000 1.634900 7 17 0 0.000000 0.000000 -1.634900 8 17 0 1.859053 2.584287 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.228348 0.000000 3 Br 2.228539 4.745778 0.000000 4 Br 4.745778 2.228539 6.674980 0.000000 5 Cl 4.591639 2.096950 5.303877 3.796815 0.000000 6 Cl 2.297489 2.297489 3.716415 3.716415 3.578759 7 Cl 2.297489 2.297489 3.716415 3.716415 3.578759 8 Cl 2.096950 4.591639 3.796815 5.303877 6.366983 6 7 8 6 Cl 0.000000 7 Cl 3.269800 0.000000 8 Cl 3.578759 3.578759 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.614174 0.000000 2 13 0 0.000000 -1.614174 0.000000 3 35 0 -1.935370 2.719041 0.000000 4 35 0 1.935370 -2.719041 0.000000 5 17 0 -1.859053 -2.584287 0.000000 6 17 0 0.000000 0.000000 1.634900 7 17 0 0.000000 0.000000 -1.634900 8 17 0 1.859053 2.584287 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6256065 0.2325117 0.1938165 Standard basis: 6-31G(d,p) (6D, 7F) There are 61 symmetry adapted cartesian basis functions of AG symmetry. There are 26 symmetry adapted cartesian basis functions of BG symmetry. There are 29 symmetry adapted cartesian basis functions of AU symmetry. There are 58 symmetry adapted cartesian basis functions of BU symmetry. There are 61 symmetry adapted basis functions of AG symmetry. There are 26 symmetry adapted basis functions of BG symmetry. There are 29 symmetry adapted basis functions of AU symmetry. There are 58 symmetry adapted basis functions of BU symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1673.6549951753 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.80D-04 NBF= 61 26 29 58 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 61 26 29 58 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (AU) (AG) (BU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (BG) (AU) (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AU) (BG) (AU) (AG) (BU) (BG) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BU) (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (BU) (BG) (AG) (AU) (BG) (AU) (AG) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (BG) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=145609402. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53758213 A.U. after 13 cycles NFock= 13 Conv=0.11D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 82 NBE= 82 NFC= 0 NFV= 0 NROrb= 174 NOA= 82 NOB= 82 NVA= 92 NVB= 92 **** Warning!!: The largest alpha MO coefficient is 0.14163927D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=145500504. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 5.03D-14 6.67D-09 XBig12= 1.10D+02 4.19D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 5.03D-14 6.67D-09 XBig12= 1.21D+01 7.39D-01. 15 vectors produced by pass 2 Test12= 5.03D-14 6.67D-09 XBig12= 4.01D-01 1.52D-01. 15 vectors produced by pass 3 Test12= 5.03D-14 6.67D-09 XBig12= 3.01D-02 3.06D-02. 15 vectors produced by pass 4 Test12= 5.03D-14 6.67D-09 XBig12= 2.10D-04 2.53D-03. 15 vectors produced by pass 5 Test12= 5.03D-14 6.67D-09 XBig12= 1.97D-06 2.41D-04. 15 vectors produced by pass 6 Test12= 5.03D-14 6.67D-09 XBig12= 7.73D-09 1.49D-05. 6 vectors produced by pass 7 Test12= 5.03D-14 6.67D-09 XBig12= 1.56D-11 6.80D-07. 3 vectors produced by pass 8 Test12= 5.03D-14 6.67D-09 XBig12= 2.97D-14 2.98D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 114 with 15 vectors. Isotropic polarizability for W= 0.000000 110.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (AU) (AG) (BU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (AG) (AU) (BU) (AG) (BU) (BG) (BG) (BU) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (AG) (BU) (BU) (BG) (AU) (AG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -482.92853-482.92843-101.60400-101.60400-101.55031 Alpha occ. eigenvalues -- -101.55031 -61.89143 -61.89048 -56.40784 -56.40782 Alpha occ. eigenvalues -- -56.40606 -56.40598 -56.40597 -56.40595 -56.16934 Alpha occ. eigenvalues -- -56.16933 -9.52439 -9.52437 -9.46893 -9.46892 Alpha occ. eigenvalues -- -8.60042 -8.60013 -7.28312 -7.28310 -7.28238 Alpha occ. eigenvalues -- -7.28238 -7.27888 -7.27885 -7.22930 -7.22930 Alpha occ. eigenvalues -- -7.22468 -7.22467 -7.22448 -7.22447 -6.54928 Alpha occ. eigenvalues -- -6.54928 -6.54266 -6.54266 -6.54241 -6.54241 Alpha occ. eigenvalues -- -4.24706 -4.24705 -2.80160 -2.80160 -2.80081 Alpha occ. eigenvalues -- -2.80078 -2.79892 -2.79892 -2.66575 -2.66575 Alpha occ. eigenvalues -- -2.66379 -2.66379 -2.66360 -2.66360 -2.65831 Alpha occ. eigenvalues -- -2.65831 -2.65830 -2.65830 -0.90343 -0.88088 Alpha occ. eigenvalues -- -0.83150 -0.82963 -0.78315 -0.78215 -0.50475 Alpha occ. eigenvalues -- -0.50285 -0.45695 -0.42798 -0.42517 -0.40693 Alpha occ. eigenvalues -- -0.40373 -0.39508 -0.38834 -0.36982 -0.35120 Alpha occ. eigenvalues -- -0.34809 -0.34450 -0.34234 -0.32553 -0.31978 Alpha occ. eigenvalues -- -0.31973 -0.31763 Alpha virt. eigenvalues -- -0.05287 -0.03705 -0.02563 0.01781 0.02228 Alpha virt. eigenvalues -- 0.03208 0.03654 0.05692 0.08164 0.11842 Alpha virt. eigenvalues -- 0.12710 0.14901 0.15202 0.16799 0.17980 Alpha virt. eigenvalues -- 0.19318 0.26129 0.29494 0.29694 0.31339 Alpha virt. eigenvalues -- 0.31442 0.33152 0.33779 0.37017 0.37253 Alpha virt. eigenvalues -- 0.38290 0.39163 0.41091 0.42615 0.43977 Alpha virt. eigenvalues -- 0.44058 0.44173 0.44405 0.45645 0.46710 Alpha virt. eigenvalues -- 0.48425 0.50102 0.51970 0.52969 0.53444 Alpha virt. eigenvalues -- 0.53998 0.54811 0.54851 0.55707 0.57165 Alpha virt. eigenvalues -- 0.57746 0.58174 0.61009 0.61856 0.64347 Alpha virt. eigenvalues -- 0.64736 0.64996 0.65795 0.66294 0.67652 Alpha virt. eigenvalues -- 0.70544 0.71283 0.75546 0.80406 0.82442 Alpha virt. eigenvalues -- 0.85010 0.85301 0.85753 0.86493 0.86717 Alpha virt. eigenvalues -- 0.89138 0.91489 0.91722 0.95303 0.96071 Alpha virt. eigenvalues -- 0.96504 0.97384 1.00315 1.02796 1.09692 Alpha virt. eigenvalues -- 1.09727 1.10333 1.15214 1.25940 1.26496 Alpha virt. eigenvalues -- 1.67597 1.72997 2.04445 2.05002 4.20690 Alpha virt. eigenvalues -- 4.24355 4.26285 4.28558 8.73598 8.79119 Alpha virt. eigenvalues -- 75.73824 76.80201 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (AU)--O (AG)--O Eigenvalues -- -482.92853-482.92843-101.60400-101.60400-101.55031 1 1 Al 1S -0.00001 0.00000 0.00000 0.00000 0.00000 2 2S 0.00003 0.00000 -0.00002 0.00000 -0.00001 3 2PX -0.00001 -0.00001 0.00000 0.00000 0.00000 4 2PY -0.00001 0.00001 0.00002 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 6 3S -0.00032 -0.00028 -0.00004 0.00000 0.00010 7 3PX -0.00001 0.00000 0.00000 0.00000 0.00005 8 3PY 0.00014 -0.00004 -0.00007 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00008 0.00000 10 4S 0.00227 0.00264 -0.00015 0.00000 -0.00017 11 4PX -0.00254 -0.00120 0.00000 0.00000 -0.00021 12 4PY 0.00044 0.00021 0.00004 0.00000 -0.00003 13 4PZ 0.00000 0.00000 0.00000 -0.00011 0.00000 14 5XX -0.00001 -0.00005 -0.00002 0.00000 0.00000 15 5YY 0.00006 0.00008 0.00007 0.00000 -0.00002 16 5ZZ 0.00008 0.00006 0.00007 0.00000 -0.00004 17 5XY 0.00005 0.00007 0.00000 0.00000 0.00003 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00009 0.00000 20 2 Al 1S -0.00001 0.00000 0.00000 0.00000 0.00000 21 2S 0.00003 0.00000 -0.00002 0.00000 -0.00001 22 2PX 0.00001 -0.00001 0.00000 0.00000 0.00000 23 2PY 0.00001 0.00001 -0.00002 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 25 3S -0.00032 0.00028 -0.00004 0.00000 0.00010 26 3PX 0.00001 0.00000 0.00000 0.00000 -0.00005 27 3PY -0.00014 -0.00004 0.00007 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00008 0.00000 29 4S 0.00227 -0.00264 -0.00015 0.00000 -0.00017 30 4PX 0.00254 -0.00120 0.00000 0.00000 0.00021 31 4PY -0.00044 0.00021 -0.00004 0.00000 0.00003 32 4PZ 0.00000 0.00000 0.00000 -0.00011 0.00000 33 5XX -0.00001 0.00005 -0.00002 0.00000 0.00000 34 5YY 0.00006 -0.00008 0.00007 0.00000 -0.00002 35 5ZZ 0.00008 -0.00006 0.00007 0.00000 -0.00004 36 5XY 0.00005 -0.00007 0.00000 0.00000 0.00003 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00009 0.00000 39 3 Br 1S 0.70351 0.70348 0.00000 0.00000 0.00000 40 2S 0.02312 0.02296 -0.00001 0.00000 0.00001 41 3S -0.03156 -0.03104 0.00003 0.00000 -0.00002 42 4S -0.03182 -0.03128 0.00004 0.00000 -0.00001 43 5S -0.01580 -0.01621 0.00003 0.00000 0.00004 44 6S -0.02134 -0.01881 0.00003 0.00000 -0.00017 45 7PX 0.00002 0.00002 0.00000 0.00000 0.00000 46 7PY -0.00001 -0.00001 0.00000 0.00000 0.00000 47 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 8PX -0.00007 -0.00006 0.00000 0.00000 0.00000 49 8PY 0.00005 0.00004 0.00000 0.00000 0.00000 50 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 9PX 0.00035 0.00029 0.00001 0.00000 0.00001 52 9PY -0.00026 -0.00023 -0.00001 0.00000 -0.00001 53 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 10PX -0.00103 -0.00081 0.00001 0.00000 0.00000 55 10PY 0.00080 0.00063 0.00001 0.00000 0.00002 56 10PZ 0.00000 0.00000 0.00000 0.00001 0.00000 57 11XX 0.03047 0.02989 -0.00004 0.00000 0.00002 58 11YY 0.03047 0.02989 -0.00003 0.00000 0.00002 59 11ZZ 0.03046 0.02989 -0.00004 0.00000 0.00002 60 11XY -0.00001 -0.00001 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 0.00930 0.00870 0.00001 0.00000 0.00004 64 12YY 0.00930 0.00869 -0.00001 0.00000 0.00004 65 12ZZ 0.00932 0.00873 -0.00001 0.00000 0.00004 66 12XY 0.00007 0.00004 0.00001 0.00000 0.00000 67 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 12YZ 0.00000 0.00000 0.00000 0.00002 0.00000 69 4 Br 1S 0.70351 -0.70348 0.00000 0.00000 0.00000 70 2S 0.02312 -0.02296 -0.00001 0.00000 0.00001 71 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1.98843 101 2PX 1.99037 102 2PY 1.99129 103 2PZ 1.99172 104 3S 1.45721 105 3PX 1.14924 106 3PY 1.23705 107 3PZ 1.25895 108 4S 0.53764 109 4PX 0.43081 110 4PY 0.56025 111 4PZ 0.63810 112 5XX -0.00343 113 5YY -0.01677 114 5ZZ -0.02041 115 5XY 0.00428 116 5XZ 0.00157 117 5YZ 0.00052 118 6 Cl 1S 1.99865 119 2S 1.98851 120 2PX 1.99202 121 2PY 1.99011 122 2PZ 1.99084 123 3S 1.45639 124 3PX 1.30807 125 3PY 1.17175 126 3PZ 1.20246 127 4S 0.53775 128 4PX 0.61846 129 4PY 0.45228 130 4PZ 0.47681 131 5XX -0.02391 132 5YY -0.00393 133 5ZZ -0.00648 134 5XY 0.00073 135 5XZ 0.00166 136 5YZ 0.00702 137 7 Cl 1S 1.99865 138 2S 1.98851 139 2PX 1.99202 140 2PY 1.99011 141 2PZ 1.99084 142 3S 1.45639 143 3PX 1.30807 144 3PY 1.17175 145 3PZ 1.20246 146 4S 0.53775 147 4PX 0.61846 148 4PY 0.45228 149 4PZ 0.47681 150 5XX -0.02391 151 5YY -0.00393 152 5ZZ -0.00648 153 5XY 0.00073 154 5XZ 0.00166 155 5YZ 0.00702 156 8 Cl 1S 1.99864 157 2S 1.98843 158 2PX 1.99037 159 2PY 1.99129 160 2PZ 1.99172 161 3S 1.45721 162 3PX 1.14924 163 3PY 1.23705 164 3PZ 1.25895 165 4S 0.53764 166 4PX 0.43081 167 4PY 0.56025 168 4PZ 0.63810 169 5XX -0.00343 170 5YY -0.01677 171 5ZZ -0.02041 172 5XY 0.00428 173 5XZ 0.00157 174 5YZ 0.00052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.273493 -0.033323 0.465876 -0.003982 -0.003730 0.197181 2 Al -0.033323 11.273493 -0.003982 0.465876 0.414127 0.197181 3 Br 0.465876 -0.003982 34.733096 -0.000002 -0.000012 -0.019458 4 Br -0.003982 0.465876 -0.000002 34.733096 -0.017509 -0.019458 5 Cl -0.003730 0.414127 -0.000012 -0.017509 16.841219 -0.019321 6 Cl 0.197181 0.197181 -0.019458 -0.019458 -0.019321 16.891069 7 Cl 0.197181 0.197181 -0.019458 -0.019458 -0.019321 -0.048695 8 Cl 0.414127 -0.003730 -0.017509 -0.000012 -0.000004 -0.019321 7 8 1 Al 0.197181 0.414127 2 Al 0.197181 -0.003730 3 Br -0.019458 -0.017509 4 Br -0.019458 -0.000012 5 Cl -0.019321 -0.000004 6 Cl -0.048695 -0.019321 7 Cl 16.891069 -0.019321 8 Cl -0.019321 16.841219 Mulliken charges: 1 1 Al 0.493177 2 Al 0.493177 3 Br -0.138551 4 Br -0.138551 5 Cl -0.195449 6 Cl -0.159177 7 Cl -0.159177 8 Cl -0.195449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493177 2 Al 0.493177 3 Br -0.138551 4 Br -0.138551 5 Cl -0.195449 6 Cl -0.159177 7 Cl -0.159177 8 Cl -0.195449 APT charges: 1 1 Al 1.772971 2 Al 1.772971 3 Br -0.483840 4 Br -0.483840 5 Cl -0.580921 6 Cl -0.708211 7 Cl -0.708211 8 Cl -0.580921 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.772971 2 Al 1.772971 3 Br -0.483840 4 Br -0.483840 5 Cl -0.580921 6 Cl -0.708211 7 Cl -0.708211 8 Cl -0.580921 Electronic spatial extent (au): = 4838.2655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.3921 YY= -119.2060 ZZ= -108.9129 XY= -3.5899 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2218 YY= -4.0356 ZZ= 6.2574 XY= -3.5899 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1449.2397 YYYY= -3224.1964 ZZZZ= -523.9996 XXXY= 173.0644 XXXZ= 0.0000 YYYX= 166.9328 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -773.1627 XXZZ= -340.4139 YYZZ= -602.2256 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 69.6572 N-N= 1.673654995175D+03 E-N=-2.114345139919D+04 KE= 7.430279597970D+03 Symmetry AG KE= 3.181442834736D+03 Symmetry BG KE= 5.333243564863D+02 Symmetry AU KE= 8.111651569273D+02 Symmetry BU KE= 2.904347249821D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -482.928526 583.734373 2 (BU)--O -482.928426 583.706974 3 (AG)--O -101.604000 136.906391 4 (AU)--O -101.604000 136.906457 5 (AG)--O -101.550312 136.906809 6 (BU)--O -101.550312 136.906794 7 (AG)--O -61.891428 119.412110 8 (BU)--O -61.890480 119.462882 9 (AG)--O -56.407842 117.126846 10 (BU)--O -56.407821 117.127631 11 (BU)--O -56.406065 117.136829 12 (AG)--O -56.405981 117.140167 13 (BG)--O -56.405969 117.142984 14 (AU)--O -56.405954 117.143578 15 (BU)--O -56.169341 79.149918 16 (AG)--O -56.169335 79.150767 17 (AG)--O -9.524392 21.541655 18 (AU)--O -9.524369 21.542227 19 (AG)--O -9.468928 21.543773 20 (BU)--O -9.468919 21.544125 21 (AG)--O -8.600418 27.590843 22 (BU)--O -8.600128 27.598765 23 (BU)--O -7.283122 20.531594 24 (BG)--O -7.283098 20.536170 25 (AU)--O -7.282383 20.540275 26 (AG)--O -7.282379 20.542544 27 (BU)--O -7.278882 20.545013 28 (BG)--O -7.278849 20.550684 29 (BU)--O -7.229299 20.537689 30 (AG)--O -7.229298 20.537906 31 (BG)--O -7.224676 20.549357 32 (AU)--O -7.224673 20.549743 33 (BU)--O -7.224481 20.546751 34 (AG)--O -7.224473 20.548139 35 (AG)--O -6.549279 26.129575 36 (BU)--O -6.549278 26.129840 37 (BG)--O -6.542659 26.145153 38 (AU)--O -6.542658 26.145433 39 (BU)--O -6.542413 26.142572 40 (AG)--O -6.542408 26.144086 41 (BU)--O -4.247057 10.772398 42 (AG)--O -4.247055 10.773577 43 (BG)--O -2.801597 9.815828 44 (AU)--O -2.801596 9.815870 45 (AG)--O -2.800814 9.808013 46 (BU)--O -2.800779 9.807795 47 (AG)--O -2.798924 9.806536 48 (BU)--O -2.798915 9.808128 49 (AG)--O -2.665751 21.384338 50 (BU)--O -2.665751 21.384437 51 (BG)--O -2.663790 21.394534 52 (AU)--O -2.663790 21.394568 53 (BU)--O -2.663597 21.394096 54 (AG)--O -2.663597 21.394297 55 (BG)--O -2.658306 21.402997 56 (AU)--O -2.658306 21.403068 57 (BU)--O -2.658303 21.402938 58 (AG)--O -2.658303 21.403006 59 (AG)--O -0.903434 2.898053 60 (AU)--O -0.880877 3.162611 61 (BU)--O -0.831499 3.062512 62 (AG)--O -0.829632 3.104056 63 (BU)--O -0.783152 3.745642 64 (AG)--O -0.782148 3.771962 65 (BU)--O -0.504750 2.048531 66 (AG)--O -0.502854 2.145493 67 (BG)--O -0.456949 2.092881 68 (BU)--O -0.427978 2.076028 69 (AG)--O -0.425169 2.244316 70 (AU)--O -0.406927 2.466078 71 (BU)--O -0.403725 2.348144 72 (BG)--O -0.395077 2.263968 73 (AG)--O -0.388342 2.398860 74 (BU)--O -0.369823 2.511366 75 (AU)--O -0.351196 2.176493 76 (AG)--O -0.348088 2.221903 77 (BU)--O -0.344500 2.292192 78 (BG)--O -0.342335 2.327807 79 (AU)--O -0.325533 2.336178 80 (AG)--O -0.319779 2.411024 81 (BG)--O -0.319726 2.439815 82 (BU)--O -0.317625 2.452040 83 (AG)--V -0.052867 2.396289 84 (BU)--V -0.037046 2.678891 85 (AU)--V -0.025633 1.504911 86 (BU)--V 0.017810 1.253591 87 (AG)--V 0.022281 1.681486 88 (BG)--V 0.032083 1.639984 89 (BU)--V 0.036543 1.466967 90 (AG)--V 0.056921 1.327508 91 (AG)--V 0.081637 1.170835 92 (BG)--V 0.118419 1.089893 93 (BU)--V 0.127098 1.421953 94 (AU)--V 0.149007 1.214052 95 (BU)--V 0.152024 1.469740 96 (AG)--V 0.167991 1.573406 97 (AG)--V 0.179801 1.516267 98 (BU)--V 0.193177 1.133742 99 (AG)--V 0.261285 1.485258 100 (BG)--V 0.294937 2.045429 101 (AU)--V 0.296936 1.589715 102 (BU)--V 0.313387 1.890631 103 (AG)--V 0.314421 1.813935 104 (AG)--V 0.331522 1.796088 105 (BU)--V 0.337792 1.804030 106 (BG)--V 0.370171 1.589952 107 (AU)--V 0.372533 2.056775 108 (BU)--V 0.382905 1.771884 109 (AG)--V 0.391627 2.404891 110 (BG)--V 0.410915 2.054049 111 (BU)--V 0.426153 2.198812 112 (BG)--V 0.439770 2.316316 113 (AU)--V 0.440583 2.245559 114 (BU)--V 0.441729 2.172605 115 (AG)--V 0.444054 2.283982 116 (AG)--V 0.456454 1.941265 117 (AU)--V 0.467099 2.968936 118 (AG)--V 0.484249 2.700606 119 (AU)--V 0.501020 2.325672 120 (BU)--V 0.519696 2.156481 121 (AG)--V 0.529686 2.593489 122 (BU)--V 0.534436 2.872543 123 (BG)--V 0.539979 2.874799 124 (BG)--V 0.548106 2.564761 125 (BU)--V 0.548513 2.166743 126 (AU)--V 0.557067 2.437386 127 (BU)--V 0.571652 2.650556 128 (AG)--V 0.577464 2.445971 129 (BG)--V 0.581742 3.109761 130 (AU)--V 0.610085 2.522523 131 (AG)--V 0.618564 2.970876 132 (BU)--V 0.643472 3.221692 133 (AU)--V 0.647358 2.778094 134 (BU)--V 0.649961 3.363692 135 (AG)--V 0.657946 3.192950 136 (BG)--V 0.662939 2.679697 137 (BU)--V 0.676522 2.667816 138 (AG)--V 0.705438 3.010344 139 (BU)--V 0.712829 2.907601 140 (AG)--V 0.755461 2.658875 141 (AU)--V 0.804061 2.688707 142 (BG)--V 0.824419 2.645168 143 (AU)--V 0.850099 2.733070 144 (AG)--V 0.853011 2.626902 145 (BU)--V 0.857531 2.640431 146 (AU)--V 0.864930 2.644392 147 (BG)--V 0.867168 2.650088 148 (AG)--V 0.891379 2.821299 149 (AG)--V 0.914888 2.733180 150 (BU)--V 0.917220 2.771694 151 (BU)--V 0.953031 3.042987 152 (BG)--V 0.960709 2.658736 153 (AU)--V 0.965037 2.673806 154 (AG)--V 0.973837 2.955713 155 (AG)--V 1.003152 2.914696 156 (BU)--V 1.027965 2.883560 157 (AU)--V 1.096920 2.790055 158 (BU)--V 1.097271 3.122140 159 (AG)--V 1.103326 3.185793 160 (BG)--V 1.152143 2.939083 161 (AG)--V 1.259401 3.168880 162 (BU)--V 1.264960 3.164065 163 (BU)--V 1.675973 6.586544 164 (AG)--V 1.729970 6.603788 165 (BU)--V 2.044448 6.208432 166 (AG)--V 2.050023 6.103528 167 (AU)--V 4.206903 14.882165 168 (AG)--V 4.243549 14.796702 169 (BU)--V 4.262847 14.855081 170 (AG)--V 4.285582 14.804811 171 (BU)--V 8.735982 33.741968 172 (AG)--V 8.791190 33.906492 173 (BU)--V 75.738243 347.499980 174 (AG)--V 76.802006 351.641225 Total kinetic energy from orbitals= 7.430279597970D+03 Exact polarizability: 121.400 -5.815 124.356 0.000 0.000 87.193 Approx polarizability: 184.305 -6.475 162.546 0.000 0.000 136.364 ******************************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: Al2Br2Cl4 trans 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 -55.45017 2 Al 1 S Cor( 2S) 1.99946 -4.93073 3 Al 1 S Val( 3S) 0.62081 -0.22109 4 Al 1 S Ryd( 4S) 0.00096 0.17146 5 Al 1 S Ryd( 5S) 0.00001 1.97362 6 Al 1 px Cor( 2p) 1.99996 -2.79499 7 Al 1 px Val( 3p) 0.34975 -0.03272 8 Al 1 px Ryd( 4p) 0.00839 0.17237 9 Al 1 py Cor( 2p) 1.99992 -2.79793 10 Al 1 py Val( 3p) 0.32086 -0.05041 11 Al 1 py Ryd( 4p) 0.00537 0.17087 12 Al 1 pz Cor( 2p) 1.99992 -2.79961 13 Al 1 pz Val( 3p) 0.30031 -0.05831 14 Al 1 pz Ryd( 4p) 0.00421 0.14695 15 Al 1 dxy Ryd( 3d) 0.01367 0.51753 16 Al 1 dxz Ryd( 3d) 0.00911 0.41680 17 Al 1 dyz Ryd( 3d) 0.01131 0.51077 18 Al 1 dx2y2 Ryd( 3d) 0.01548 0.48302 19 Al 1 dz2 Ryd( 3d) 0.00488 0.47541 20 Al 2 S Cor( 1S) 2.00000 -55.45017 21 Al 2 S Cor( 2S) 1.99946 -4.93073 22 Al 2 S Val( 3S) 0.62081 -0.22109 23 Al 2 S Ryd( 4S) 0.00096 0.17146 24 Al 2 S Ryd( 5S) 0.00001 1.97362 25 Al 2 px Cor( 2p) 1.99996 -2.79499 26 Al 2 px Val( 3p) 0.34975 -0.03272 27 Al 2 px Ryd( 4p) 0.00839 0.17237 28 Al 2 py Cor( 2p) 1.99992 -2.79793 29 Al 2 py Val( 3p) 0.32086 -0.05041 30 Al 2 py Ryd( 4p) 0.00537 0.17087 31 Al 2 pz Cor( 2p) 1.99992 -2.79961 32 Al 2 pz Val( 3p) 0.30031 -0.05831 33 Al 2 pz Ryd( 4p) 0.00421 0.14695 34 Al 2 dxy Ryd( 3d) 0.01367 0.51753 35 Al 2 dxz Ryd( 3d) 0.00911 0.41680 36 Al 2 dyz Ryd( 3d) 0.01131 0.51077 37 Al 2 dx2y2 Ryd( 3d) 0.01548 0.48302 38 Al 2 dz2 Ryd( 3d) 0.00488 0.47541 39 Br 3 S Cor( 1S) 2.00000 -476.57088 40 Br 3 S Cor( 2S) 1.99992 -68.05463 41 Br 3 S Cor( 3S) 1.99979 -8.33545 42 Br 3 S Val( 4S) 1.88569 -1.14563 43 Br 3 S Ryd( 6S) 0.00021 19.33395 44 Br 3 S Ryd( 5S) 0.00017 0.61658 45 Br 3 S Ryd( 8S) 0.00000 44.84836 46 Br 3 S Ryd( 7S) 0.00000 21.98292 47 Br 3 px Cor( 2p) 1.99999 -55.10652 48 Br 3 px Cor( 3p) 1.99992 -7.84162 49 Br 3 px Val( 4p) 1.73936 -0.33581 50 Br 3 px Ryd( 5p) 0.00069 0.78538 51 Br 3 py Cor( 2p) 1.99999 -55.10560 52 Br 3 py Cor( 3p) 1.99996 -7.83878 53 Br 3 py Val( 4p) 1.86000 -0.32140 54 Br 3 py Ryd( 5p) 0.00029 0.72726 55 Br 3 pz Cor( 2p) 2.00000 -55.10513 56 Br 3 pz Cor( 3p) 1.99998 -7.83762 57 Br 3 pz Val( 4p) 1.91219 -0.31592 58 Br 3 pz Ryd( 5p) 0.00020 0.55815 59 Br 3 dxy Cor( 3d) 1.99996 -2.66367 60 Br 3 dxy Ryd( 4d) 0.00240 0.68217 61 Br 3 dxz Cor( 3d) 1.99998 -2.66238 62 Br 3 dxz Ryd( 4d) 0.00189 0.51946 63 Br 3 dyz Cor( 3d) 1.99999 -2.65968 64 Br 3 dyz Ryd( 4d) 0.00063 0.47482 65 Br 3 dx2y2 Cor( 3d) 1.99997 -2.66362 66 Br 3 dx2y2 Ryd( 4d) 0.00245 0.59999 67 Br 3 dz2 Cor( 3d) 1.99998 -2.66024 68 Br 3 dz2 Ryd( 4d) 0.00077 0.54908 69 Br 4 S Cor( 1S) 2.00000 -476.57088 70 Br 4 S Cor( 2S) 1.99992 -68.05463 71 Br 4 S Cor( 3S) 1.99979 -8.33545 72 Br 4 S Val( 4S) 1.88569 -1.14563 73 Br 4 S Ryd( 6S) 0.00021 19.33395 74 Br 4 S Ryd( 5S) 0.00017 0.61658 75 Br 4 S Ryd( 8S) 0.00000 44.84836 76 Br 4 S Ryd( 7S) 0.00000 21.98291 77 Br 4 px Cor( 2p) 1.99999 -55.10652 78 Br 4 px Cor( 3p) 1.99992 -7.84162 79 Br 4 px Val( 4p) 1.73936 -0.33581 80 Br 4 px Ryd( 5p) 0.00069 0.78538 81 Br 4 py Cor( 2p) 1.99999 -55.10560 82 Br 4 py Cor( 3p) 1.99996 -7.83878 83 Br 4 py Val( 4p) 1.86000 -0.32140 84 Br 4 py Ryd( 5p) 0.00029 0.72726 85 Br 4 pz Cor( 2p) 2.00000 -55.10513 86 Br 4 pz Cor( 3p) 1.99998 -7.83762 87 Br 4 pz Val( 4p) 1.91219 -0.31592 88 Br 4 pz Ryd( 5p) 0.00020 0.55815 89 Br 4 dxy Cor( 3d) 1.99996 -2.66367 90 Br 4 dxy Ryd( 4d) 0.00240 0.68217 91 Br 4 dxz Cor( 3d) 1.99998 -2.66238 92 Br 4 dxz Ryd( 4d) 0.00189 0.51946 93 Br 4 dyz Cor( 3d) 1.99999 -2.65968 94 Br 4 dyz Ryd( 4d) 0.00063 0.47482 95 Br 4 dx2y2 Cor( 3d) 1.99997 -2.66362 96 Br 4 dx2y2 Ryd( 4d) 0.00245 0.59999 97 Br 4 dz2 Cor( 3d) 1.99998 -2.66024 98 Br 4 dz2 Ryd( 4d) 0.00077 0.54908 99 Cl 5 S Cor( 1S) 2.00000 -100.47894 100 Cl 5 S Cor( 2S) 1.99978 -10.19333 101 Cl 5 S Val( 3S) 1.88737 -1.08746 102 Cl 5 S Ryd( 4S) 0.00019 0.70069 103 Cl 5 S Ryd( 5S) 0.00002 4.25533 104 Cl 5 px Cor( 2p) 1.99995 -7.22395 105 Cl 5 px Val( 3p) 1.78362 -0.36344 106 Cl 5 px Ryd( 4p) 0.00110 0.52027 107 Cl 5 py Cor( 2p) 1.99998 -7.22148 108 Cl 5 py Val( 3p) 1.89034 -0.34387 109 Cl 5 py Ryd( 4p) 0.00041 0.58522 110 Cl 5 pz Cor( 2p) 1.99999 -7.22074 111 Cl 5 pz Val( 3p) 1.92540 -0.33812 112 Cl 5 pz Ryd( 4p) 0.00036 0.51404 113 Cl 5 dxy Ryd( 3d) 0.00209 0.98806 114 Cl 5 dxz Ryd( 3d) 0.00097 0.88500 115 Cl 5 dyz Ryd( 3d) 0.00029 0.86455 116 Cl 5 dx2y2 Ryd( 3d) 0.00170 0.94447 117 Cl 5 dz2 Ryd( 3d) 0.00080 0.91623 118 Cl 6 S Cor( 1S) 2.00000 -100.50931 119 Cl 6 S Cor( 2S) 1.99979 -10.28389 120 Cl 6 S Val( 3S) 1.86795 -1.12264 121 Cl 6 S Ryd( 4S) 0.00063 0.73377 122 Cl 6 S Ryd( 5S) 0.00001 4.20442 123 Cl 6 px Cor( 2p) 1.99999 -7.27434 124 Cl 6 px Val( 3p) 1.95289 -0.39072 125 Cl 6 px Ryd( 4p) 0.00013 0.53257 126 Cl 6 py Cor( 2p) 1.99994 -7.27818 127 Cl 6 py Val( 3p) 1.76725 -0.40817 128 Cl 6 py Ryd( 4p) 0.00017 0.65937 129 Cl 6 pz Cor( 2p) 1.99997 -7.27765 130 Cl 6 pz Val( 3p) 1.83870 -0.41719 131 Cl 6 pz Ryd( 4p) 0.00024 0.53861 132 Cl 6 dxy Ryd( 3d) 0.00029 0.82156 133 Cl 6 dxz Ryd( 3d) 0.00119 0.81793 134 Cl 6 dyz Ryd( 3d) 0.00336 0.98273 135 Cl 6 dx2y2 Ryd( 3d) 0.00046 0.87271 136 Cl 6 dz2 Ryd( 3d) 0.00194 0.84564 137 Cl 7 S Cor( 1S) 2.00000 -100.50931 138 Cl 7 S Cor( 2S) 1.99979 -10.28389 139 Cl 7 S Val( 3S) 1.86795 -1.12264 140 Cl 7 S Ryd( 4S) 0.00063 0.73377 141 Cl 7 S Ryd( 5S) 0.00001 4.20442 142 Cl 7 px Cor( 2p) 1.99999 -7.27434 143 Cl 7 px Val( 3p) 1.95289 -0.39072 144 Cl 7 px Ryd( 4p) 0.00013 0.53257 145 Cl 7 py Cor( 2p) 1.99994 -7.27818 146 Cl 7 py Val( 3p) 1.76725 -0.40817 147 Cl 7 py Ryd( 4p) 0.00017 0.65937 148 Cl 7 pz Cor( 2p) 1.99997 -7.27765 149 Cl 7 pz Val( 3p) 1.83870 -0.41719 150 Cl 7 pz Ryd( 4p) 0.00024 0.53861 151 Cl 7 dxy Ryd( 3d) 0.00029 0.82156 152 Cl 7 dxz Ryd( 3d) 0.00119 0.81793 153 Cl 7 dyz Ryd( 3d) 0.00336 0.98273 154 Cl 7 dx2y2 Ryd( 3d) 0.00046 0.87271 155 Cl 7 dz2 Ryd( 3d) 0.00194 0.84564 156 Cl 8 S Cor( 1S) 2.00000 -100.47894 157 Cl 8 S Cor( 2S) 1.99978 -10.19333 158 Cl 8 S Val( 3S) 1.88737 -1.08746 159 Cl 8 S Ryd( 4S) 0.00019 0.70069 160 Cl 8 S Ryd( 5S) 0.00002 4.25533 161 Cl 8 px Cor( 2p) 1.99995 -7.22395 162 Cl 8 px Val( 3p) 1.78362 -0.36344 163 Cl 8 px Ryd( 4p) 0.00110 0.52027 164 Cl 8 py Cor( 2p) 1.99998 -7.22148 165 Cl 8 py Val( 3p) 1.89034 -0.34387 166 Cl 8 py Ryd( 4p) 0.00041 0.58522 167 Cl 8 pz Cor( 2p) 1.99999 -7.22074 168 Cl 8 pz Val( 3p) 1.92540 -0.33812 169 Cl 8 pz Ryd( 4p) 0.00036 0.51404 170 Cl 8 dxy Ryd( 3d) 0.00209 0.98806 171 Cl 8 dxz Ryd( 3d) 0.00097 0.88500 172 Cl 8 dyz Ryd( 3d) 0.00029 0.86455 173 Cl 8 dx2y2 Ryd( 3d) 0.00170 0.94447 174 Cl 8 dz2 Ryd( 3d) 0.00080 0.91623 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 1.33562 9.99926 1.59173 0.07339 11.66438 Al 2 1.33562 9.99926 1.59173 0.07339 11.66438 Br 3 -0.40639 27.99945 7.39723 0.00971 35.40639 Br 4 -0.40639 27.99945 7.39723 0.00971 35.40639 Cl 5 -0.49435 9.99970 7.48672 0.00793 17.49435 Cl 6 -0.43488 9.99969 7.42678 0.00841 17.43488 Cl 7 -0.43488 9.99969 7.42678 0.00841 17.43488 Cl 8 -0.49435 9.99970 7.48672 0.00793 17.49435 ======================================================================= * Total * 0.00000 115.99618 47.80494 0.19888 164.00000 Natural Population -------------------------------------------------------- Core 115.99618 ( 99.9967% of 116) Valence 47.80494 ( 99.5936% of 48) Natural Minimal Basis 163.80112 ( 99.8787% of 164) Natural Rydberg Basis 0.19888 ( 0.1213% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.62)3p( 0.97)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.62)3p( 0.97)3d( 0.05)4p( 0.02) Br 3 [core]4S( 1.89)4p( 5.51)4d( 0.01) Br 4 [core]4S( 1.89)4p( 5.51)4d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 6 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 7 [core]3S( 1.87)3p( 5.56)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) 1.90 162.96574 1.03426 58 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 115.99616 ( 99.997% of 116) Valence Lewis 46.96958 ( 97.853% of 48) ================== ============================ Total Lewis 162.96574 ( 99.369% of 164) ----------------------------------------------------- Valence non-Lewis 0.84559 ( 0.516% of 164) Rydberg non-Lewis 0.18868 ( 0.115% of 164) ================== ============================ Total non-Lewis 1.03426 ( 0.631% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97139) BD ( 1)Al 1 -Br 3 ( 20.27%) 0.4503*Al 1 s( 30.26%)p 2.23( 67.51%)d 0.07( 2.24%) 0.0000 -0.0001 0.5500 -0.0026 0.0024 0.0000 -0.6876 -0.0512 0.0001 0.4458 0.0294 0.0000 0.0000 0.0000 -0.1109 0.0000 0.0000 0.0782 -0.0628 ( 79.73%) 0.8929*Br 3 s( 24.27%)p 3.11( 75.54%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 0.4926 -0.0098 0.0012 -0.0002 0.0000 0.0000 0.0000 0.7531 0.0187 0.0000 0.0000 -0.4333 -0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0182 0.0000 -0.0210 2. (1.96833) BD ( 1)Al 1 -Cl 6 ( 11.99%) 0.3463*Al 1 s( 20.06%)p 3.82( 76.73%)d 0.16( 3.21%) 0.0000 -0.0010 0.4477 0.0136 -0.0009 0.0000 -0.0055 0.0001 0.0003 -0.5379 -0.0175 0.0002 0.6894 0.0484 -0.0004 -0.0016 -0.1496 -0.0878 0.0448 ( 88.01%) 0.9381*Cl 6 s( 22.41%)p 3.46( 77.46%)d 0.01( 0.13%) 0.0000 -0.0002 0.4733 0.0075 -0.0008 0.0000 -0.0025 -0.0002 0.0000 0.7064 0.0009 0.0000 -0.5249 0.0048 0.0000 0.0001 -0.0305 -0.0101 0.0178 3. (1.96833) BD ( 1)Al 1 -Cl 7 ( 11.99%) 0.3463*Al 1 s( 20.06%)p 3.82( 76.73%)d 0.16( 3.21%) 0.0000 -0.0010 0.4477 0.0136 -0.0009 0.0000 -0.0055 0.0001 0.0003 -0.5379 -0.0175 -0.0002 -0.6894 -0.0484 -0.0004 0.0016 0.1496 -0.0878 0.0448 ( 88.01%) 0.9381*Cl 7 s( 22.41%)p 3.46( 77.46%)d 0.01( 0.13%) 0.0000 -0.0002 0.4733 0.0075 -0.0008 0.0000 -0.0025 -0.0002 0.0000 0.7064 0.0009 0.0000 0.5249 -0.0048 0.0000 -0.0001 0.0305 -0.0101 0.0178 4. (1.97666) BD ( 1)Al 1 -Cl 8 ( 17.23%) 0.4151*Al 1 s( 29.51%)p 2.30( 67.84%)d 0.09( 2.65%) 0.0000 0.0001 -0.5431 0.0119 0.0016 0.0000 -0.7051 -0.0459 0.0000 -0.4224 -0.0260 0.0000 0.0000 0.0000 -0.1126 0.0000 0.0000 -0.0932 0.0719 ( 82.77%) 0.9098*Cl 8 s( 28.84%)p 2.46( 70.98%)d 0.01( 0.18%) 0.0000 0.0000 -0.5371 0.0003 0.0025 0.0000 0.7450 -0.0232 0.0000 0.3926 -0.0090 0.0000 0.0000 0.0000 -0.0307 0.0000 0.0000 -0.0204 0.0209 5. (1.97139) BD ( 1)Al 2 -Br 4 ( 20.27%) 0.4503*Al 2 s( 30.26%)p 2.23( 67.51%)d 0.07( 2.24%) 0.0000 0.0001 -0.5500 0.0026 -0.0024 0.0000 -0.6876 -0.0512 0.0001 0.4458 0.0294 0.0000 0.0000 0.0000 0.1109 0.0000 0.0000 -0.0782 0.0628 ( 79.73%) 0.8929*Br 4 s( 24.27%)p 3.11( 75.54%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 -0.4926 0.0098 -0.0012 0.0002 0.0000 0.0000 0.0000 0.7531 0.0187 0.0000 0.0000 -0.4333 -0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0335 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0182 0.0000 0.0210 6. (1.97666) BD ( 1)Al 2 -Cl 5 ( 17.23%) 0.4151*Al 2 s( 29.51%)p 2.30( 67.84%)d 0.09( 2.65%) 0.0000 -0.0001 0.5431 -0.0119 -0.0016 0.0000 -0.7051 -0.0459 0.0000 -0.4224 -0.0260 0.0000 0.0000 0.0000 0.1126 0.0000 0.0000 0.0932 -0.0719 ( 82.77%) 0.9098*Cl 5 s( 28.84%)p 2.46( 70.98%)d 0.01( 0.18%) 0.0000 0.0000 0.5371 -0.0003 -0.0025 0.0000 0.7450 -0.0232 0.0000 0.3926 -0.0090 0.0000 0.0000 0.0000 0.0307 0.0000 0.0000 0.0204 -0.0209 7. (1.96833) BD ( 1)Al 2 -Cl 6 ( 11.99%) 0.3463*Al 2 s( 20.06%)p 3.82( 76.73%)d 0.16( 3.21%) 0.0000 0.0010 -0.4477 -0.0136 0.0009 0.0000 -0.0055 0.0001 0.0003 -0.5379 -0.0175 -0.0002 -0.6894 -0.0484 0.0004 -0.0016 -0.1496 0.0878 -0.0448 ( 88.01%) 0.9381*Cl 6 s( 22.41%)p 3.46( 77.46%)d 0.01( 0.13%) 0.0000 0.0002 -0.4733 -0.0075 0.0008 0.0000 -0.0025 -0.0002 0.0000 0.7064 0.0009 0.0000 0.5249 -0.0048 0.0000 0.0001 -0.0305 0.0101 -0.0178 8. (1.96833) BD ( 1)Al 2 -Cl 7 ( 11.99%) 0.3463*Al 2 s( 20.06%)p 3.82( 76.73%)d 0.16( 3.21%) 0.0000 0.0010 -0.4477 -0.0136 0.0009 0.0000 -0.0055 0.0001 0.0003 -0.5379 -0.0175 0.0002 0.6894 0.0484 0.0004 0.0016 0.1496 0.0878 -0.0448 ( 88.01%) 0.9381*Cl 7 s( 22.41%)p 3.46( 77.46%)d 0.01( 0.13%) 0.0000 0.0002 -0.4733 -0.0075 0.0008 0.0000 -0.0025 -0.0002 0.0000 0.7064 0.0009 0.0000 -0.5249 0.0048 0.0000 -0.0001 0.0305 0.0101 -0.0178 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99946) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 11. (1.99996) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99992) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99991) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99946) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 16. (1.99996) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99992) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99991) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 19. (2.00000) CR ( 1)Br 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99992) CR ( 2)Br 3 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99979) CR ( 3)Br 3 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99999) 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. (1.99996) CR ( 7)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 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (2.00000) CR ( 8)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99998) CR ( 9)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99996) 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 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99998) 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 0.0003 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 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99997) 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 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 33. (2.00000) CR ( 1)Br 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99992) CR ( 2)Br 4 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99979) CR ( 3)Br 4 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99999) 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. (1.99996) CR ( 7)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 0.0001 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (2.00000) CR ( 8)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99998) CR ( 9)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99996) 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 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99998) 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 -0.0003 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 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (1.99997) 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 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 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 0.0000 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 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.99995) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.99998) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99979) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99999) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (1.99994) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (1.99997) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (2.00000) CR ( 1)Cl 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (1.99979) CR ( 2)Cl 7 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. (1.99999) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. (1.99994) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. (1.99997) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. (2.00000) CR ( 1)Cl 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99978) CR ( 2)Cl 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99995) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. (1.99998) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.98212) LP ( 1)Br 3 s( 75.71%)p 0.32( 24.29%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8701 0.0044 -0.0003 0.0000 0.0000 -0.0001 0.0003 -0.4318 -0.0039 0.0000 -0.0001 0.2375 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0000 0.0044 68. (1.92272) LP ( 2)Br 3 s( 0.01%)p 1.00( 99.87%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0082 0.0006 0.0000 0.0001 0.0000 0.0000 0.0000 0.4944 -0.0040 0.0000 0.0000 0.8685 -0.0066 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0163 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0304 0.0000 0.0011 69. (1.91476) LP ( 3)Br 3 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9993 -0.0090 0.0000 0.0000 -0.0003 0.0309 0.0001 -0.0176 0.0000 0.0000 0.0000 0.0000 70. (1.98212) LP ( 1)Br 4 s( 75.71%)p 0.32( 24.29%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8701 0.0044 -0.0003 0.0000 0.0000 0.0001 -0.0003 0.4318 0.0039 0.0000 0.0001 -0.2375 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0000 0.0044 71. (1.92272) LP ( 2)Br 4 s( 0.01%)p 1.00( 99.87%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0082 0.0006 0.0000 0.0001 0.0000 0.0000 0.0000 -0.4944 0.0040 0.0000 0.0000 -0.8685 0.0066 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0163 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0304 0.0000 0.0011 72. (1.91476) LP ( 3)Br 4 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9993 -0.0090 0.0000 0.0000 0.0003 -0.0309 -0.0001 0.0176 0.0000 0.0000 0.0000 0.0000 73. (1.98411) LP ( 1)Cl 5 s( 71.14%)p 0.41( 28.85%)d 0.00( 0.02%) 0.0000 -0.0004 0.8434 0.0004 0.0013 -0.0002 -0.4780 0.0077 -0.0001 -0.2448 0.0034 0.0000 0.0000 0.0000 -0.0091 0.0000 0.0000 -0.0062 0.0065 74. (1.93310) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0054 -0.0004 0.0004 0.0000 0.4631 0.0049 0.0000 -0.8859 -0.0096 0.0000 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0207 0.0004 75. (1.92682) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 0.0217 0.0115 0.0000 0.0000 76. (1.98250) LP ( 1)Cl 6 s( 55.19%)p 0.81( 44.78%)d 0.00( 0.03%) 0.0000 -0.0002 0.7429 -0.0084 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.6692 -0.0040 0.0000 0.0000 0.0000 -0.0005 -0.0168 77. (1.95397) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0056 0.0000 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0228 -0.0002 0.0000 0.0000 78. (1.98250) LP ( 1)Cl 7 s( 55.19%)p 0.81( 44.78%)d 0.00( 0.03%) 0.0000 -0.0002 0.7429 -0.0084 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6692 0.0040 0.0000 0.0000 0.0000 -0.0005 -0.0168 79. (1.95397) LP ( 2)Cl 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0056 0.0000 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0228 0.0002 0.0000 0.0000 80. (1.98411) LP ( 1)Cl 8 s( 71.14%)p 0.41( 28.85%)d 0.00( 0.02%) 0.0000 -0.0004 0.8434 0.0004 0.0013 0.0002 0.4780 -0.0077 0.0001 0.2448 -0.0034 0.0000 0.0000 0.0000 -0.0091 0.0000 0.0000 -0.0062 0.0065 81. (1.93310) LP ( 2)Cl 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0054 -0.0004 0.0004 0.0000 -0.4631 -0.0049 0.0000 0.8859 0.0096 0.0000 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0207 0.0004 82. (1.92682) LP ( 3)Cl 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 -0.0217 -0.0115 0.0000 0.0000 83. (0.02709) RY*( 1)Al 1 s( 0.10%)p99.99( 20.22%)d99.99( 79.68%) 0.0000 0.0000 0.0288 0.0108 -0.0091 0.0000 0.0412 -0.0904 0.0000 0.1967 -0.3919 0.0000 0.0000 0.0000 -0.1347 0.0000 0.0000 -0.8364 0.2812 84. (0.02373) RY*( 2)Al 1 s( 0.00%)p 1.00( 20.91%)d 3.78( 79.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2206 -0.4005 0.0000 -0.0553 0.8876 0.0000 0.0000 85. (0.01903) RY*( 3)Al 1 s( 0.03%)p99.99( 32.34%)d99.99( 67.63%) 0.0000 0.0000 0.0066 0.0145 -0.0073 0.0000 -0.1651 0.5380 0.0000 0.0357 -0.0732 0.0000 0.0000 0.0000 0.8094 0.0000 0.0000 -0.1391 0.0427 86. (0.00910) RY*( 4)Al 1 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0164 0.0523 0.0000 0.9952 0.0816 0.0000 0.0000 87. (0.00457) RY*( 5)Al 1 s( 0.57%)p99.99( 69.29%)d52.96( 30.14%) 0.0000 0.0000 0.0058 0.0750 -0.0053 0.0000 0.0280 0.7975 0.0000 -0.0016 -0.2367 0.0000 0.0000 0.0000 -0.5277 0.0000 0.0000 0.1351 0.0691 88. (0.00302) RY*( 6)Al 1 s( 3.89%)p 9.56( 37.22%)d15.13( 58.89%) 0.0000 0.0000 0.0196 0.1961 -0.0093 0.0000 -0.0082 -0.2239 0.0000 0.0118 -0.5673 0.0000 0.0000 0.0000 0.1414 0.0000 0.0000 0.4710 0.5891 89. (0.00197) RY*( 7)Al 1 s( 0.00%)p 1.00( 83.27%)d 0.20( 16.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0228 0.9122 0.0000 -0.0812 0.4009 0.0000 0.0000 90. (0.00179) RY*( 8)Al 1 s( 7.14%)p 5.28( 37.68%)d 7.73( 55.18%) 0.0000 0.0000 -0.0182 0.2657 0.0222 0.0000 -0.0073 -0.1063 0.0000 -0.0547 -0.6021 0.0000 0.0000 0.0000 0.0561 0.0000 0.0000 0.0251 -0.7403 91. (0.00061) RY*( 9)Al 1 s( 88.46%)p 0.11( 9.96%)d 0.02( 1.57%) 0.0000 0.0000 -0.0044 0.9404 -0.0177 0.0000 0.0108 0.0062 0.0000 0.0324 0.3137 0.0000 0.0000 0.0000 -0.0131 0.0000 0.0000 -0.1003 0.0741 92. (0.00001) RY*(10)Al 1 s( 99.91%)p 0.00( 0.01%)d 0.00( 0.07%) 93. (0.02709) RY*( 1)Al 2 s( 0.10%)p99.99( 20.22%)d99.99( 79.68%) 0.0000 0.0000 0.0288 0.0108 -0.0091 0.0000 -0.0412 0.0904 0.0000 -0.1967 0.3919 0.0000 0.0000 0.0000 -0.1347 0.0000 0.0000 -0.8364 0.2812 94. (0.02373) RY*( 2)Al 2 s( 0.00%)p 1.00( 20.91%)d 3.78( 79.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2206 0.4005 0.0000 -0.0553 0.8876 0.0000 0.0000 95. (0.01903) RY*( 3)Al 2 s( 0.03%)p99.99( 32.34%)d99.99( 67.63%) 0.0000 0.0000 0.0066 0.0145 -0.0073 0.0000 0.1651 -0.5380 0.0000 -0.0357 0.0732 0.0000 0.0000 0.0000 0.8094 0.0000 0.0000 -0.1391 0.0427 96. (0.00910) RY*( 4)Al 2 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0164 -0.0523 0.0000 0.9952 0.0816 0.0000 0.0000 97. (0.00457) RY*( 5)Al 2 s( 0.57%)p99.99( 69.29%)d52.96( 30.14%) 0.0000 0.0000 0.0058 0.0750 -0.0053 0.0000 -0.0280 -0.7975 0.0000 0.0016 0.2367 0.0000 0.0000 0.0000 -0.5277 0.0000 0.0000 0.1351 0.0691 98. (0.00302) RY*( 6)Al 2 s( 3.89%)p 9.56( 37.22%)d15.13( 58.89%) 0.0000 0.0000 0.0196 0.1961 -0.0093 0.0000 0.0082 0.2239 0.0000 -0.0118 0.5673 0.0000 0.0000 0.0000 0.1414 0.0000 0.0000 0.4710 0.5891 99. (0.00197) RY*( 7)Al 2 s( 0.00%)p 1.00( 83.27%)d 0.20( 16.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0228 0.9122 0.0000 0.0812 -0.4009 0.0000 0.0000 100. (0.00179) RY*( 8)Al 2 s( 7.14%)p 5.28( 37.68%)d 7.73( 55.18%) 0.0000 0.0000 -0.0182 0.2657 0.0222 0.0000 0.0073 0.1063 0.0000 0.0547 0.6021 0.0000 0.0000 0.0000 0.0561 0.0000 0.0000 0.0251 -0.7403 101. (0.00061) RY*( 9)Al 2 s( 88.46%)p 0.11( 9.96%)d 0.02( 1.57%) 0.0000 0.0000 -0.0044 0.9404 -0.0177 0.0000 -0.0108 -0.0062 0.0000 -0.0324 -0.3137 0.0000 0.0000 0.0000 -0.0131 0.0000 0.0000 -0.1003 0.0741 102. (0.00001) RY*(10)Al 2 s( 99.91%)p 0.00( 0.01%)d 0.00( 0.07%) 103. (0.00027) RY*( 1)Br 3 s( 59.86%)p 0.39( 23.55%)d 0.28( 16.59%) 0.0000 0.0000 0.0000 0.0001 0.0853 0.7689 -0.0055 0.0003 0.0000 0.0000 0.0079 -0.1734 0.0000 0.0000 0.0106 0.4531 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3402 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1819 0.0000 0.1308 104. (0.00021) RY*( 2)Br 3 s( 2.10%)p 7.44( 15.64%)d39.14( 82.26%) 0.0000 0.0000 0.0000 -0.0145 -0.0358 0.1098 -0.0853 -0.0138 0.0000 0.0000 -0.0423 0.3918 0.0000 0.0000 0.0149 -0.0294 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4975 0.0000 0.0000 0.0000 0.0000 0.0000 0.5938 0.0000 -0.4716 105. (0.00014) RY*( 3)Br 3 s( 1.08%)p34.21( 36.81%)d57.73( 62.11%) 0.0000 0.0000 0.0000 0.0040 0.1024 0.0150 -0.0062 -0.0005 0.0000 0.0000 -0.0019 -0.5185 0.0000 0.0000 -0.0303 0.3136 0.0000 0.0000 0.0000 0.0000 0.0000 0.3779 0.0000 0.0000 0.0000 0.0000 0.0000 0.6914 0.0000 0.0175 106. (0.00009) RY*( 4)Br 3 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 107. (0.00005) RY*( 5)Br 3 s( 0.00%)p 1.00( 87.16%)d 0.15( 12.84%) 108. (0.00004) RY*( 6)Br 3 s( 44.09%)p 0.61( 26.84%)d 0.66( 29.07%) 109. (0.00003) RY*( 7)Br 3 s( 28.45%)p 2.25( 63.88%)d 0.27( 7.67%) 110. (0.00002) RY*( 8)Br 3 s( 0.00%)p 1.00( 12.54%)d 6.97( 87.46%) 111. (0.00001) RY*( 9)Br 3 s( 17.13%)p 0.27( 4.69%)d 4.56( 78.18%) 112. (0.00001) RY*(10)Br 3 s( 50.46%)p 0.55( 27.71%)d 0.43( 21.83%) 113. (0.00000) RY*(11)Br 3 s( 96.88%)p 0.01( 1.17%)d 0.02( 1.95%) 114. (0.00000) RY*(12)Br 3 s( 99.96%)p 0.00( 0.01%)d 0.00( 0.03%) 115. (0.00027) RY*( 1)Br 4 s( 59.86%)p 0.39( 23.55%)d 0.28( 16.59%) 0.0000 0.0000 0.0000 0.0001 0.0853 0.7689 -0.0055 0.0003 0.0000 0.0000 -0.0079 0.1734 0.0000 0.0000 -0.0106 -0.4531 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3402 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1819 0.0000 0.1308 116. (0.00021) RY*( 2)Br 4 s( 2.10%)p 7.44( 15.64%)d39.14( 82.26%) 0.0000 0.0000 0.0000 -0.0145 -0.0358 0.1098 -0.0853 -0.0138 0.0000 0.0000 0.0423 -0.3918 0.0000 0.0000 -0.0149 0.0294 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4975 0.0000 0.0000 0.0000 0.0000 0.0000 0.5938 0.0000 -0.4716 117. (0.00014) RY*( 3)Br 4 s( 1.08%)p34.21( 36.81%)d57.73( 62.11%) 0.0000 0.0000 0.0000 0.0040 0.1024 0.0150 -0.0062 -0.0005 0.0000 0.0000 0.0019 0.5185 0.0000 0.0000 0.0303 -0.3136 0.0000 0.0000 0.0000 0.0000 0.0000 0.3779 0.0000 0.0000 0.0000 0.0000 0.0000 0.6914 0.0000 0.0175 118. (0.00009) RY*( 4)Br 4 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 119. (0.00005) RY*( 5)Br 4 s( 0.00%)p 1.00( 87.16%)d 0.15( 12.84%) 120. (0.00004) RY*( 6)Br 4 s( 44.09%)p 0.61( 26.84%)d 0.66( 29.07%) 121. (0.00003) RY*( 7)Br 4 s( 28.45%)p 2.25( 63.88%)d 0.27( 7.67%) 122. (0.00002) RY*( 8)Br 4 s( 0.00%)p 1.00( 12.54%)d 6.97( 87.46%) 123. (0.00001) RY*( 9)Br 4 s( 17.13%)p 0.27( 4.69%)d 4.56( 78.18%) 124. (0.00001) RY*(10)Br 4 s( 50.46%)p 0.55( 27.71%)d 0.43( 21.83%) 125. (0.00000) RY*(11)Br 4 s( 96.88%)p 0.01( 1.17%)d 0.02( 1.95%) 126. (0.00000) RY*(12)Br 4 s( 99.96%)p 0.00( 0.01%)d 0.00( 0.03%) 127. (0.00026) RY*( 1)Cl 5 s( 62.79%)p 0.05( 3.43%)d 0.54( 33.78%) 0.0000 0.0000 0.0014 0.7922 -0.0169 0.0000 0.0128 0.0827 0.0000 -0.0106 0.1649 0.0000 0.0000 0.0000 0.3238 0.0000 0.0000 -0.4607 0.1441 128. (0.00014) RY*( 2)Cl 5 s( 13.82%)p 2.38( 32.91%)d 3.86( 53.27%) 0.0000 0.0000 -0.0006 0.3712 0.0199 0.0000 -0.0057 0.2502 0.0000 0.0118 0.5161 0.0000 0.0000 0.0000 -0.1956 0.0000 0.0000 0.6941 -0.1125 129. (0.00012) RY*( 3)Cl 5 s( 0.00%)p 1.00( 56.58%)d 0.77( 43.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0075 0.7522 0.0000 -0.5879 -0.2976 0.0000 0.0000 130. (0.00011) RY*( 4)Cl 5 s( 0.67%)p75.48( 50.63%)d72.59( 48.70%) 0.0000 0.0000 0.0122 -0.0371 0.0720 0.0000 0.0366 0.7003 0.0000 0.0272 -0.1178 0.0000 0.0000 0.0000 -0.5305 0.0000 0.0000 -0.2338 0.3884 131. (0.00007) RY*( 5)Cl 5 s( 0.00%)p 1.00( 40.35%)d 1.48( 59.65%) 132. (0.00004) RY*( 6)Cl 5 s( 9.16%)p 7.48( 68.54%)d 2.43( 22.29%) 133. (0.00002) RY*( 7)Cl 5 s( 16.96%)p 2.37( 40.27%)d 2.52( 42.78%) 134. (0.00001) RY*( 8)Cl 5 s( 0.00%)p 1.00( 3.13%)d30.99( 96.87%) 135. (0.00000) RY*( 9)Cl 5 s( 95.48%)p 0.04( 3.58%)d 0.01( 0.95%) 136. (0.00000) RY*(10)Cl 5 s( 1.15%)p 0.76( 0.87%)d85.03( 97.98%) 137. (0.00039) RY*( 1)Cl 6 s( 0.15%)p55.79( 8.46%)d99.99( 91.38%) 0.0000 0.0000 -0.0002 0.0267 0.0283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0225 -0.2901 -0.1941 0.0000 0.0000 -0.4260 -0.8335 138. (0.00033) RY*( 2)Cl 6 s( 73.43%)p 0.17( 12.20%)d 0.20( 14.37%) 0.0000 0.0000 0.0005 0.8502 0.1070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0087 -0.3492 0.3705 0.0000 0.0000 0.0751 0.0275 139. (0.00028) RY*( 3)Cl 6 s( 10.92%)p 0.12( 1.29%)d 8.04( 87.78%) 0.0000 0.0000 -0.0001 0.3281 0.0392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 -0.1134 -0.9073 0.0000 0.0000 0.0992 0.2116 140. (0.00025) RY*( 4)Cl 6 s( 0.00%)p 1.00( 22.02%)d 3.54( 77.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 0.0765 0.0000 0.0387 -0.4613 0.0000 0.0000 0.0000 0.0000 -0.0339 0.8824 0.0000 0.0000 141. (0.00018) RY*( 5)Cl 6 s( 0.00%)p 1.00( 12.03%)d 7.31( 87.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0213 -0.0211 0.0000 -0.0058 -0.3455 0.0000 0.0000 0.0000 0.0000 0.9270 -0.1429 0.0000 0.0000 142. (0.00015) RY*( 6)Cl 6 s( 11.73%)p 3.76( 44.05%)d 3.77( 44.22%) 0.0000 0.0000 -0.0084 0.3374 -0.0580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0200 0.6634 -0.0082 0.0000 0.0000 -0.6551 0.1141 143. (0.00015) RY*( 7)Cl 6 s( 0.00%)p 1.00( 69.43%)d 0.44( 30.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 0.2262 0.0000 0.0168 0.8018 0.0000 0.0000 0.0000 0.0000 0.3676 0.4129 0.0000 0.0000 144. (0.00006) RY*( 8)Cl 6 s( 0.00%)p 1.00( 96.76%)d 0.03( 3.24%) 145. (0.00002) RY*( 9)Cl 6 s( 7.74%)p 3.99( 30.85%)d 7.93( 61.41%) 146. (0.00000) RY*(10)Cl 6 s( 96.02%)p 0.03( 3.25%)d 0.01( 0.72%) 147. (0.00039) RY*( 1)Cl 7 s( 0.15%)p55.79( 8.46%)d99.99( 91.38%) 0.0000 0.0000 -0.0002 0.0267 0.0283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0225 0.2901 -0.1941 0.0000 0.0000 -0.4260 -0.8335 148. (0.00033) RY*( 2)Cl 7 s( 73.43%)p 0.17( 12.20%)d 0.20( 14.37%) 0.0000 0.0000 0.0005 0.8502 0.1070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0087 0.3492 0.3705 0.0000 0.0000 0.0751 0.0275 149. (0.00028) RY*( 3)Cl 7 s( 10.92%)p 0.12( 1.29%)d 8.04( 87.78%) 0.0000 0.0000 -0.0001 0.3281 0.0392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 0.1134 -0.9073 0.0000 0.0000 0.0992 0.2116 150. (0.00025) RY*( 4)Cl 7 s( 0.00%)p 1.00( 22.02%)d 3.54( 77.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 -0.0765 0.0000 -0.0387 0.4613 0.0000 0.0000 0.0000 0.0000 -0.0339 0.8824 0.0000 0.0000 151. (0.00018) RY*( 5)Cl 7 s( 0.00%)p 1.00( 12.03%)d 7.31( 87.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0213 0.0211 0.0000 0.0058 0.3455 0.0000 0.0000 0.0000 0.0000 0.9270 -0.1429 0.0000 0.0000 152. (0.00015) RY*( 6)Cl 7 s( 11.73%)p 3.76( 44.05%)d 3.77( 44.22%) 0.0000 0.0000 -0.0084 0.3374 -0.0580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.6634 -0.0082 0.0000 0.0000 -0.6551 0.1141 153. (0.00015) RY*( 7)Cl 7 s( 0.00%)p 1.00( 69.43%)d 0.44( 30.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 0.2262 0.0000 0.0168 0.8018 0.0000 0.0000 0.0000 0.0000 -0.3676 -0.4129 0.0000 0.0000 154. (0.00006) RY*( 8)Cl 7 s( 0.00%)p 1.00( 96.76%)d 0.03( 3.24%) 155. (0.00002) RY*( 9)Cl 7 s( 7.74%)p 3.99( 30.85%)d 7.93( 61.41%) 156. (0.00000) RY*(10)Cl 7 s( 96.02%)p 0.03( 3.25%)d 0.01( 0.72%) 157. (0.00026) RY*( 1)Cl 8 s( 62.79%)p 0.05( 3.43%)d 0.54( 33.78%) 0.0000 0.0000 0.0014 0.7922 -0.0169 0.0000 -0.0128 -0.0827 0.0000 0.0106 -0.1649 0.0000 0.0000 0.0000 0.3238 0.0000 0.0000 -0.4607 0.1441 158. (0.00014) RY*( 2)Cl 8 s( 13.82%)p 2.38( 32.91%)d 3.86( 53.27%) 0.0000 0.0000 -0.0006 0.3712 0.0199 0.0000 0.0057 -0.2502 0.0000 -0.0118 -0.5161 0.0000 0.0000 0.0000 -0.1956 0.0000 0.0000 0.6941 -0.1125 159. (0.00012) RY*( 3)Cl 8 s( 0.00%)p 1.00( 56.58%)d 0.77( 43.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0075 0.7522 0.0000 0.5879 0.2976 0.0000 0.0000 160. (0.00011) RY*( 4)Cl 8 s( 0.67%)p75.48( 50.63%)d72.59( 48.70%) 0.0000 0.0000 0.0122 -0.0371 0.0720 0.0000 -0.0366 -0.7003 0.0000 -0.0272 0.1178 0.0000 0.0000 0.0000 -0.5305 0.0000 0.0000 -0.2338 0.3884 161. (0.00007) RY*( 5)Cl 8 s( 0.00%)p 1.00( 40.35%)d 1.48( 59.65%) 162. (0.00004) RY*( 6)Cl 8 s( 9.16%)p 7.48( 68.54%)d 2.43( 22.29%) 163. (0.00002) RY*( 7)Cl 8 s( 16.96%)p 2.37( 40.27%)d 2.52( 42.78%) 164. (0.00001) RY*( 8)Cl 8 s( 0.00%)p 1.00( 3.13%)d30.99( 96.87%) 165. (0.00000) RY*( 9)Cl 8 s( 95.48%)p 0.04( 3.58%)d 0.01( 0.95%) 166. (0.00000) RY*(10)Cl 8 s( 1.15%)p 0.76( 0.87%)d85.03( 97.98%) 167. (0.07291) BD*( 1)Al 1 -Br 3 ( 79.73%) 0.8929*Al 1 s( 30.26%)p 2.23( 67.51%)d 0.07( 2.24%) 0.0000 -0.0001 0.5500 -0.0026 0.0024 0.0000 -0.6876 -0.0512 0.0001 0.4458 0.0294 0.0000 0.0000 0.0000 -0.1109 0.0000 0.0000 0.0782 -0.0628 ( 20.27%) -0.4503*Br 3 s( 24.27%)p 3.11( 75.54%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 0.4926 -0.0098 0.0012 -0.0002 0.0000 0.0000 0.0000 0.7531 0.0187 0.0000 0.0000 -0.4333 -0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0182 0.0000 -0.0210 168. (0.13496) BD*( 1)Al 1 -Cl 6 ( 88.01%) 0.9381*Al 1 s( 20.06%)p 3.82( 76.73%)d 0.16( 3.21%) 0.0000 -0.0010 0.4477 0.0136 -0.0009 0.0000 -0.0055 0.0001 0.0003 -0.5379 -0.0175 0.0002 0.6894 0.0484 -0.0004 -0.0016 -0.1496 -0.0878 0.0448 ( 11.99%) -0.3463*Cl 6 s( 22.41%)p 3.46( 77.46%)d 0.01( 0.13%) 0.0000 -0.0002 0.4733 0.0075 -0.0008 0.0000 -0.0025 -0.0002 0.0000 0.7064 0.0009 0.0000 -0.5249 0.0048 0.0000 0.0001 -0.0305 -0.0101 0.0178 169. (0.13496) BD*( 1)Al 1 -Cl 7 ( 88.01%) 0.9381*Al 1 s( 20.06%)p 3.82( 76.73%)d 0.16( 3.21%) 0.0000 -0.0010 0.4477 0.0136 -0.0009 0.0000 -0.0055 0.0001 0.0003 -0.5379 -0.0175 -0.0002 -0.6894 -0.0484 -0.0004 0.0016 0.1496 -0.0878 0.0448 ( 11.99%) -0.3463*Cl 7 s( 22.41%)p 3.46( 77.46%)d 0.01( 0.13%) 0.0000 -0.0002 0.4733 0.0075 -0.0008 0.0000 -0.0025 -0.0002 0.0000 0.7064 0.0009 0.0000 0.5249 -0.0048 0.0000 -0.0001 0.0305 -0.0101 0.0178 170. (0.07996) BD*( 1)Al 1 -Cl 8 ( 82.77%) 0.9098*Al 1 s( 29.51%)p 2.30( 67.84%)d 0.09( 2.65%) 0.0000 0.0001 -0.5431 0.0119 0.0016 0.0000 -0.7051 -0.0459 0.0000 -0.4224 -0.0260 0.0000 0.0000 0.0000 -0.1126 0.0000 0.0000 -0.0932 0.0719 ( 17.23%) -0.4151*Cl 8 s( 28.84%)p 2.46( 70.98%)d 0.01( 0.18%) 0.0000 0.0000 -0.5371 0.0003 0.0025 0.0000 0.7450 -0.0232 0.0000 0.3926 -0.0090 0.0000 0.0000 0.0000 -0.0307 0.0000 0.0000 -0.0204 0.0209 171. (0.07291) BD*( 1)Al 2 -Br 4 ( 79.73%) 0.8929*Al 2 s( 30.26%)p 2.23( 67.51%)d 0.07( 2.24%) 0.0000 0.0001 -0.5500 0.0026 -0.0024 0.0000 -0.6876 -0.0512 0.0001 0.4458 0.0294 0.0000 0.0000 0.0000 0.1109 0.0000 0.0000 -0.0782 0.0628 ( 20.27%) -0.4503*Br 4 s( 24.27%)p 3.11( 75.54%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 -0.4926 0.0098 -0.0012 0.0002 0.0000 0.0000 0.0000 0.7531 0.0187 0.0000 0.0000 -0.4333 -0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0335 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0182 0.0000 0.0210 172. (0.07996) BD*( 1)Al 2 -Cl 5 ( 82.77%) 0.9098*Al 2 s( 29.51%)p 2.30( 67.84%)d 0.09( 2.65%) 0.0000 -0.0001 0.5431 -0.0119 -0.0016 0.0000 -0.7051 -0.0459 0.0000 -0.4224 -0.0260 0.0000 0.0000 0.0000 0.1126 0.0000 0.0000 0.0932 -0.0719 ( 17.23%) -0.4151*Cl 5 s( 28.84%)p 2.46( 70.98%)d 0.01( 0.18%) 0.0000 0.0000 0.5371 -0.0003 -0.0025 0.0000 0.7450 -0.0232 0.0000 0.3926 -0.0090 0.0000 0.0000 0.0000 0.0307 0.0000 0.0000 0.0204 -0.0209 173. (0.13496) BD*( 1)Al 2 -Cl 6 ( 88.01%) 0.9381*Al 2 s( 20.06%)p 3.82( 76.73%)d 0.16( 3.21%) 0.0000 0.0010 -0.4477 -0.0136 0.0009 0.0000 -0.0055 0.0001 0.0003 -0.5379 -0.0175 -0.0002 -0.6894 -0.0484 0.0004 -0.0016 -0.1496 0.0878 -0.0448 ( 11.99%) -0.3463*Cl 6 s( 22.41%)p 3.46( 77.46%)d 0.01( 0.13%) 0.0000 0.0002 -0.4733 -0.0075 0.0008 0.0000 -0.0025 -0.0002 0.0000 0.7064 0.0009 0.0000 0.5249 -0.0048 0.0000 0.0001 -0.0305 0.0101 -0.0178 174. (0.13496) BD*( 1)Al 2 -Cl 7 ( 88.01%) 0.9381*Al 2 s( 20.06%)p 3.82( 76.73%)d 0.16( 3.21%) 0.0000 0.0010 -0.4477 -0.0136 0.0009 0.0000 -0.0055 0.0001 0.0003 -0.5379 -0.0175 0.0002 0.6894 0.0484 0.0004 0.0016 0.1496 0.0878 -0.0448 ( 11.99%) -0.3463*Cl 7 s( 22.41%)p 3.46( 77.46%)d 0.01( 0.13%) 0.0000 0.0002 -0.4733 -0.0075 0.0008 0.0000 -0.0025 -0.0002 0.0000 0.7064 0.0009 0.0000 -0.5249 0.0048 0.0000 -0.0001 0.0305 0.0101 -0.0178 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Br 3 90.0 150.3 90.0 147.2 3.0 -- -- -- 2. BD ( 1)Al 1 -Cl 6 44.6 270.0 37.0 269.4 7.7 126.3 90.2 9.0 3. BD ( 1)Al 1 -Cl 7 135.4 270.0 143.0 269.4 7.7 53.7 90.2 9.0 4. BD ( 1)Al 1 -Cl 8 90.0 27.6 90.0 30.8 3.3 -- -- -- 5. BD ( 1)Al 2 -Br 4 90.0 330.3 90.0 327.2 3.0 -- -- -- 6. BD ( 1)Al 2 -Cl 5 90.0 207.6 90.0 210.8 3.3 -- -- -- 7. BD ( 1)Al 2 -Cl 6 44.6 90.0 37.0 89.4 7.7 126.3 270.2 9.0 8. BD ( 1)Al 2 -Cl 7 135.4 90.0 143.0 89.4 7.7 53.7 270.2 9.0 68. LP ( 2)Br 3 -- -- 90.0 60.4 -- -- -- -- 69. LP ( 3)Br 3 -- -- 0.0 0.0 -- -- -- -- 71. LP ( 2)Br 4 -- -- 90.0 240.4 -- -- -- -- 72. LP ( 3)Br 4 -- -- 0.0 0.0 -- -- -- -- 73. LP ( 1)Cl 5 -- -- 90.0 207.2 -- -- -- -- 74. LP ( 2)Cl 5 -- -- 90.0 297.6 -- -- -- -- 75. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 76. LP ( 1)Cl 6 -- -- 0.0 0.0 -- -- -- -- 77. LP ( 2)Cl 6 -- -- 90.0 0.2 -- -- -- -- 78. LP ( 1)Cl 7 -- -- 180.0 0.0 -- -- -- -- 79. LP ( 2)Cl 7 -- -- 90.0 0.2 -- -- -- -- 80. LP ( 1)Cl 8 -- -- 90.0 27.2 -- -- -- -- 81. LP ( 2)Cl 8 -- -- 90.0 117.6 -- -- -- -- 82. LP ( 3)Cl 8 -- -- 0.0 0.0 -- -- -- -- 168. BD*( 1)Al 1 -Cl 6 44.6 270.0 37.0 269.4 7.7 126.3 90.2 9.0 169. BD*( 1)Al 1 -Cl 7 135.4 270.0 143.0 269.4 7.7 53.7 90.2 9.0 173. BD*( 1)Al 2 -Cl 6 44.6 90.0 37.0 89.4 7.7 126.3 270.2 9.0 174. BD*( 1)Al 2 -Cl 7 135.4 90.0 143.0 89.4 7.7 53.7 270.2 9.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 3 / 85. RY*( 3)Al 1 1.39 1.06 0.034 1. BD ( 1)Al 1 -Br 3 /168. BD*( 1)Al 1 -Cl 6 1.86 0.71 0.033 1. BD ( 1)Al 1 -Br 3 /169. BD*( 1)Al 1 -Cl 7 1.86 0.71 0.033 1. BD ( 1)Al 1 -Br 3 /170. BD*( 1)Al 1 -Cl 8 0.79 0.79 0.023 2. BD ( 1)Al 1 -Cl 6 / 84. RY*( 2)Al 1 0.52 1.06 0.021 2. BD ( 1)Al 1 -Cl 6 /167. BD*( 1)Al 1 -Br 3 1.03 0.75 0.025 2. BD ( 1)Al 1 -Cl 6 /169. BD*( 1)Al 1 -Cl 7 2.81 0.70 0.041 2. BD ( 1)Al 1 -Cl 6 /170. BD*( 1)Al 1 -Cl 8 1.20 0.78 0.028 2. BD ( 1)Al 1 -Cl 6 /171. BD*( 1)Al 2 -Br 4 0.67 0.75 0.020 2. BD ( 1)Al 1 -Cl 6 /172. BD*( 1)Al 2 -Cl 5 0.54 0.78 0.019 2. BD ( 1)Al 1 -Cl 6 /173. BD*( 1)Al 2 -Cl 6 0.92 0.70 0.023 2. BD ( 1)Al 1 -Cl 6 /174. BD*( 1)Al 2 -Cl 7 2.29 0.70 0.037 3. BD ( 1)Al 1 -Cl 7 / 84. RY*( 2)Al 1 0.52 1.06 0.021 3. BD ( 1)Al 1 -Cl 7 /167. BD*( 1)Al 1 -Br 3 1.03 0.75 0.025 3. BD ( 1)Al 1 -Cl 7 /168. BD*( 1)Al 1 -Cl 6 2.81 0.70 0.041 3. BD ( 1)Al 1 -Cl 7 /170. BD*( 1)Al 1 -Cl 8 1.20 0.78 0.028 3. BD ( 1)Al 1 -Cl 7 /171. BD*( 1)Al 2 -Br 4 0.67 0.75 0.020 3. BD ( 1)Al 1 -Cl 7 /172. BD*( 1)Al 2 -Cl 5 0.54 0.78 0.019 3. BD ( 1)Al 1 -Cl 7 /173. BD*( 1)Al 2 -Cl 6 2.29 0.70 0.037 3. BD ( 1)Al 1 -Cl 7 /174. BD*( 1)Al 2 -Cl 7 0.92 0.70 0.023 4. BD ( 1)Al 1 -Cl 8 / 83. RY*( 1)Al 1 0.50 1.12 0.021 4. BD ( 1)Al 1 -Cl 8 / 85. RY*( 3)Al 1 0.61 1.10 0.023 4. BD ( 1)Al 1 -Cl 8 /167. BD*( 1)Al 1 -Br 3 0.73 0.81 0.022 4. BD ( 1)Al 1 -Cl 8 /168. BD*( 1)Al 1 -Cl 6 1.90 0.75 0.035 4. BD ( 1)Al 1 -Cl 8 /169. BD*( 1)Al 1 -Cl 7 1.90 0.75 0.035 5. BD ( 1)Al 2 -Br 4 / 95. RY*( 3)Al 2 1.39 1.06 0.034 5. BD ( 1)Al 2 -Br 4 /172. BD*( 1)Al 2 -Cl 5 0.79 0.79 0.023 5. BD ( 1)Al 2 -Br 4 /173. BD*( 1)Al 2 -Cl 6 1.86 0.71 0.033 5. BD ( 1)Al 2 -Br 4 /174. BD*( 1)Al 2 -Cl 7 1.86 0.71 0.033 6. BD ( 1)Al 2 -Cl 5 / 93. RY*( 1)Al 2 0.50 1.12 0.021 6. BD ( 1)Al 2 -Cl 5 / 95. RY*( 3)Al 2 0.61 1.10 0.023 6. BD ( 1)Al 2 -Cl 5 /171. BD*( 1)Al 2 -Br 4 0.73 0.81 0.022 6. BD ( 1)Al 2 -Cl 5 /173. BD*( 1)Al 2 -Cl 6 1.90 0.75 0.035 6. BD ( 1)Al 2 -Cl 5 /174. BD*( 1)Al 2 -Cl 7 1.90 0.75 0.035 7. BD ( 1)Al 2 -Cl 6 / 94. RY*( 2)Al 2 0.52 1.06 0.021 7. BD ( 1)Al 2 -Cl 6 /167. BD*( 1)Al 1 -Br 3 0.67 0.75 0.020 7. BD ( 1)Al 2 -Cl 6 /168. BD*( 1)Al 1 -Cl 6 0.92 0.70 0.023 7. BD ( 1)Al 2 -Cl 6 /169. BD*( 1)Al 1 -Cl 7 2.29 0.70 0.037 7. BD ( 1)Al 2 -Cl 6 /170. BD*( 1)Al 1 -Cl 8 0.54 0.78 0.019 7. BD ( 1)Al 2 -Cl 6 /171. BD*( 1)Al 2 -Br 4 1.03 0.75 0.025 7. BD ( 1)Al 2 -Cl 6 /172. BD*( 1)Al 2 -Cl 5 1.20 0.78 0.028 7. BD ( 1)Al 2 -Cl 6 /174. BD*( 1)Al 2 -Cl 7 2.81 0.70 0.041 8. BD ( 1)Al 2 -Cl 7 / 94. RY*( 2)Al 2 0.52 1.06 0.021 8. BD ( 1)Al 2 -Cl 7 /167. BD*( 1)Al 1 -Br 3 0.67 0.75 0.020 8. BD ( 1)Al 2 -Cl 7 /168. BD*( 1)Al 1 -Cl 6 2.29 0.70 0.037 8. BD ( 1)Al 2 -Cl 7 /169. BD*( 1)Al 1 -Cl 7 0.92 0.70 0.023 8. BD ( 1)Al 2 -Cl 7 /170. BD*( 1)Al 1 -Cl 8 0.54 0.78 0.019 8. BD ( 1)Al 2 -Cl 7 /171. BD*( 1)Al 2 -Br 4 1.03 0.75 0.025 8. BD ( 1)Al 2 -Cl 7 /172. BD*( 1)Al 2 -Cl 5 1.20 0.78 0.028 8. BD ( 1)Al 2 -Cl 7 /173. BD*( 1)Al 2 -Cl 6 2.81 0.70 0.041 10. CR ( 2)Al 1 /173. BD*( 1)Al 2 -Cl 6 0.93 4.97 0.063 10. CR ( 2)Al 1 /174. BD*( 1)Al 2 -Cl 7 0.93 4.97 0.063 15. CR ( 2)Al 2 /168. BD*( 1)Al 1 -Cl 6 0.93 4.97 0.063 15. CR ( 2)Al 2 /169. BD*( 1)Al 1 -Cl 7 0.93 4.97 0.063 20. CR ( 2)Br 3 / 85. RY*( 3)Al 1 2.82 68.43 0.394 20. CR ( 2)Br 3 / 87. RY*( 5)Al 1 0.97 68.31 0.230 21. CR ( 3)Br 3 / 85. RY*( 3)Al 1 0.89 8.72 0.079 21. CR ( 3)Br 3 /170. BD*( 1)Al 1 -Cl 8 0.54 8.45 0.062 34. CR ( 2)Br 4 / 95. RY*( 3)Al 2 2.82 68.43 0.394 34. CR ( 2)Br 4 / 97. RY*( 5)Al 2 0.97 68.31 0.230 35. CR ( 3)Br 4 / 95. RY*( 3)Al 2 0.89 8.72 0.079 35. CR ( 3)Br 4 /172. BD*( 1)Al 2 -Cl 5 0.54 8.45 0.062 48. CR ( 2)Cl 5 / 93. RY*( 1)Al 2 1.02 10.60 0.093 48. CR ( 2)Cl 5 / 95. RY*( 3)Al 2 1.31 10.57 0.106 53. CR ( 2)Cl 6 / 84. RY*( 2)Al 1 0.74 10.68 0.080 53. CR ( 2)Cl 6 / 94. RY*( 2)Al 2 0.74 10.68 0.080 58. CR ( 2)Cl 7 / 84. RY*( 2)Al 1 0.74 10.68 0.080 58. CR ( 2)Cl 7 / 94. RY*( 2)Al 2 0.74 10.68 0.080 63. CR ( 2)Cl 8 / 83. RY*( 1)Al 1 1.02 10.60 0.093 63. CR ( 2)Cl 8 / 85. RY*( 3)Al 1 1.31 10.57 0.106 67. LP ( 1)Br 3 / 85. RY*( 3)Al 1 3.10 1.34 0.058 67. LP ( 1)Br 3 / 87. RY*( 5)Al 1 1.76 1.22 0.042 67. LP ( 1)Br 3 /170. BD*( 1)Al 1 -Cl 8 1.47 1.08 0.036 68. LP ( 2)Br 3 / 83. RY*( 1)Al 1 2.51 0.72 0.038 68. LP ( 2)Br 3 / 88. RY*( 6)Al 1 0.56 0.63 0.017 68. LP ( 2)Br 3 /168. BD*( 1)Al 1 -Cl 6 3.06 0.35 0.030 68. LP ( 2)Br 3 /169. BD*( 1)Al 1 -Cl 7 3.06 0.35 0.030 68. LP ( 2)Br 3 /170. BD*( 1)Al 1 -Cl 8 6.63 0.43 0.048 69. LP ( 3)Br 3 / 84. RY*( 2)Al 1 1.49 0.71 0.030 69. LP ( 3)Br 3 / 86. RY*( 4)Al 1 1.48 0.73 0.030 69. LP ( 3)Br 3 /168. BD*( 1)Al 1 -Cl 6 6.59 0.35 0.043 69. LP ( 3)Br 3 /169. BD*( 1)Al 1 -Cl 7 6.59 0.35 0.043 70. LP ( 1)Br 4 / 95. RY*( 3)Al 2 3.10 1.34 0.058 70. LP ( 1)Br 4 / 97. RY*( 5)Al 2 1.76 1.22 0.042 70. LP ( 1)Br 4 /172. BD*( 1)Al 2 -Cl 5 1.47 1.08 0.036 71. LP ( 2)Br 4 / 93. RY*( 1)Al 2 2.51 0.72 0.038 71. LP ( 2)Br 4 / 98. RY*( 6)Al 2 0.56 0.63 0.017 71. LP ( 2)Br 4 /172. BD*( 1)Al 2 -Cl 5 6.63 0.43 0.048 71. LP ( 2)Br 4 /173. BD*( 1)Al 2 -Cl 6 3.06 0.35 0.030 71. LP ( 2)Br 4 /174. BD*( 1)Al 2 -Cl 7 3.06 0.35 0.030 72. LP ( 3)Br 4 / 94. RY*( 2)Al 2 1.49 0.71 0.030 72. LP ( 3)Br 4 / 96. RY*( 4)Al 2 1.48 0.73 0.030 72. LP ( 3)Br 4 /173. BD*( 1)Al 2 -Cl 6 6.59 0.35 0.043 72. LP ( 3)Br 4 /174. BD*( 1)Al 2 -Cl 7 6.59 0.35 0.043 73. LP ( 1)Cl 5 / 93. RY*( 1)Al 2 1.21 1.29 0.035 73. LP ( 1)Cl 5 / 95. RY*( 3)Al 2 1.47 1.26 0.039 73. LP ( 1)Cl 5 / 97. RY*( 5)Al 2 0.54 1.14 0.022 73. LP ( 1)Cl 5 / 98. RY*( 6)Al 2 0.62 1.20 0.024 73. LP ( 1)Cl 5 /171. BD*( 1)Al 2 -Br 4 1.16 0.97 0.030 74. LP ( 2)Cl 5 / 93. RY*( 1)Al 2 1.57 0.74 0.031 74. LP ( 2)Cl 5 / 95. RY*( 3)Al 2 1.15 0.72 0.026 74. LP ( 2)Cl 5 / 97. RY*( 5)Al 2 0.58 0.59 0.017 74. LP ( 2)Cl 5 /171. BD*( 1)Al 2 -Br 4 6.39 0.43 0.047 74. LP ( 2)Cl 5 /173. BD*( 1)Al 2 -Cl 6 2.96 0.37 0.030 74. LP ( 2)Cl 5 /174. BD*( 1)Al 2 -Cl 7 2.96 0.37 0.030 75. LP ( 3)Cl 5 / 94. RY*( 2)Al 2 0.96 0.73 0.024 75. LP ( 3)Cl 5 / 96. RY*( 4)Al 2 2.11 0.76 0.036 75. LP ( 3)Cl 5 /173. BD*( 1)Al 2 -Cl 6 6.15 0.37 0.043 75. LP ( 3)Cl 5 /174. BD*( 1)Al 2 -Cl 7 6.15 0.37 0.043 76. LP ( 1)Cl 6 / 83. RY*( 1)Al 1 0.51 1.21 0.022 76. LP ( 1)Cl 6 / 84. RY*( 2)Al 1 1.00 1.20 0.031 76. LP ( 1)Cl 6 / 93. RY*( 1)Al 2 0.51 1.21 0.022 76. LP ( 1)Cl 6 / 94. RY*( 2)Al 2 1.00 1.20 0.031 77. LP ( 2)Cl 6 /167. BD*( 1)Al 1 -Br 3 2.64 0.48 0.032 77. LP ( 2)Cl 6 /170. BD*( 1)Al 1 -Cl 8 2.80 0.50 0.034 77. LP ( 2)Cl 6 /171. BD*( 1)Al 2 -Br 4 2.64 0.48 0.032 77. LP ( 2)Cl 6 /172. BD*( 1)Al 2 -Cl 5 2.80 0.50 0.034 78. LP ( 1)Cl 7 / 83. RY*( 1)Al 1 0.51 1.21 0.022 78. LP ( 1)Cl 7 / 84. RY*( 2)Al 1 1.00 1.20 0.031 78. LP ( 1)Cl 7 / 93. RY*( 1)Al 2 0.51 1.21 0.022 78. LP ( 1)Cl 7 / 94. RY*( 2)Al 2 1.00 1.20 0.031 79. LP ( 2)Cl 7 /167. BD*( 1)Al 1 -Br 3 2.64 0.48 0.032 79. LP ( 2)Cl 7 /170. BD*( 1)Al 1 -Cl 8 2.80 0.50 0.034 79. LP ( 2)Cl 7 /171. BD*( 1)Al 2 -Br 4 2.64 0.48 0.032 79. LP ( 2)Cl 7 /172. BD*( 1)Al 2 -Cl 5 2.80 0.50 0.034 80. LP ( 1)Cl 8 / 83. RY*( 1)Al 1 1.21 1.29 0.035 80. LP ( 1)Cl 8 / 85. RY*( 3)Al 1 1.47 1.26 0.039 80. LP ( 1)Cl 8 / 87. RY*( 5)Al 1 0.54 1.14 0.022 80. LP ( 1)Cl 8 / 88. RY*( 6)Al 1 0.62 1.20 0.024 80. LP ( 1)Cl 8 /167. BD*( 1)Al 1 -Br 3 1.16 0.97 0.030 81. LP ( 2)Cl 8 / 83. RY*( 1)Al 1 1.57 0.74 0.031 81. LP ( 2)Cl 8 / 85. RY*( 3)Al 1 1.15 0.72 0.026 81. LP ( 2)Cl 8 / 87. RY*( 5)Al 1 0.58 0.59 0.017 81. LP ( 2)Cl 8 /167. BD*( 1)Al 1 -Br 3 6.39 0.43 0.047 81. LP ( 2)Cl 8 /168. BD*( 1)Al 1 -Cl 6 2.96 0.37 0.030 81. LP ( 2)Cl 8 /169. BD*( 1)Al 1 -Cl 7 2.96 0.37 0.030 82. LP ( 3)Cl 8 / 84. RY*( 2)Al 1 0.96 0.73 0.024 82. LP ( 3)Cl 8 / 86. RY*( 4)Al 1 2.11 0.76 0.036 82. LP ( 3)Cl 8 /168. BD*( 1)Al 1 -Cl 6 6.15 0.37 0.043 82. LP ( 3)Cl 8 /169. BD*( 1)Al 1 -Cl 7 6.15 0.37 0.043 168. BD*( 1)Al 1 -Cl 6 / 83. RY*( 1)Al 1 1.29 0.37 0.069 168. BD*( 1)Al 1 -Cl 6 / 84. RY*( 2)Al 1 3.20 0.36 0.108 168. BD*( 1)Al 1 -Cl 6 /143. RY*( 7)Cl 6 0.71 0.56 0.068 168. BD*( 1)Al 1 -Cl 6 /167. BD*( 1)Al 1 -Br 3 2.95 0.05 0.035 168. BD*( 1)Al 1 -Cl 6 /170. BD*( 1)Al 1 -Cl 8 1.96 0.08 0.034 169. BD*( 1)Al 1 -Cl 7 / 83. RY*( 1)Al 1 1.29 0.37 0.069 169. BD*( 1)Al 1 -Cl 7 / 84. RY*( 2)Al 1 3.20 0.36 0.108 169. BD*( 1)Al 1 -Cl 7 /153. RY*( 7)Cl 7 0.71 0.56 0.068 169. BD*( 1)Al 1 -Cl 7 /167. BD*( 1)Al 1 -Br 3 2.95 0.05 0.035 169. BD*( 1)Al 1 -Cl 7 /170. BD*( 1)Al 1 -Cl 8 1.96 0.08 0.034 173. BD*( 1)Al 2 -Cl 6 / 93. RY*( 1)Al 2 1.29 0.37 0.069 173. BD*( 1)Al 2 -Cl 6 / 94. RY*( 2)Al 2 3.20 0.36 0.108 173. BD*( 1)Al 2 -Cl 6 /143. RY*( 7)Cl 6 0.71 0.56 0.068 173. BD*( 1)Al 2 -Cl 6 /171. BD*( 1)Al 2 -Br 4 2.95 0.05 0.035 173. BD*( 1)Al 2 -Cl 6 /172. BD*( 1)Al 2 -Cl 5 1.96 0.08 0.034 174. BD*( 1)Al 2 -Cl 7 / 93. RY*( 1)Al 2 1.29 0.37 0.069 174. BD*( 1)Al 2 -Cl 7 / 94. RY*( 2)Al 2 3.20 0.36 0.108 174. BD*( 1)Al 2 -Cl 7 /153. RY*( 7)Cl 7 0.71 0.56 0.068 174. BD*( 1)Al 2 -Cl 7 /171. BD*( 1)Al 2 -Br 4 2.95 0.05 0.035 174. BD*( 1)Al 2 -Cl 7 /172. BD*( 1)Al 2 -Cl 5 1.96 0.08 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 3 1.97139 -0.68026 168(g),169(g),85(g),170(g) 2. BD ( 1)Al 1 -Cl 6 1.96833 -0.66260 169(g),174(v),170(g),167(g) 173(g),171(v),172(v),84(g) 3. BD ( 1)Al 1 -Cl 7 1.96833 -0.66260 168(g),173(v),170(g),167(g) 174(g),171(v),172(v),84(g) 4. BD ( 1)Al 1 -Cl 8 1.97666 -0.71715 168(g),169(g),167(g),85(g) 5. BD ( 1)Al 2 -Br 4 1.97139 -0.68026 173(g),174(g),95(g),172(g) 6. BD ( 1)Al 2 -Cl 5 1.97666 -0.71715 173(g),174(g),171(g),95(g) 7. BD ( 1)Al 2 -Cl 6 1.96833 -0.66260 174(g),169(v),172(g),171(g) 168(g),167(v),170(v),94(g) 8. BD ( 1)Al 2 -Cl 7 1.96833 -0.66260 173(g),168(v),172(g),171(g) 169(g),167(v),170(v),94(g) 9. CR ( 1)Al 1 2.00000 -55.45017 10. CR ( 2)Al 1 1.99946 -4.93113 173(v),174(v) 11. CR ( 3)Al 1 1.99996 -2.79499 12. CR ( 4)Al 1 1.99992 -2.79794 13. CR ( 5)Al 1 1.99991 -2.79959 14. CR ( 1)Al 2 2.00000 -55.45017 15. CR ( 2)Al 2 1.99946 -4.93113 168(v),169(v) 16. CR ( 3)Al 2 1.99996 -2.79499 17. CR ( 4)Al 2 1.99992 -2.79794 18. CR ( 5)Al 2 1.99991 -2.79959 19. CR ( 1)Br 3 2.00000 -476.57088 20. CR ( 2)Br 3 1.99992 -68.05553 85(v),87(v) 21. CR ( 3)Br 3 1.99979 -8.33631 85(v),170(v) 22. CR ( 4)Br 3 1.99999 -55.10652 23. CR ( 5)Br 3 1.99991 -7.84158 24. CR ( 6)Br 3 1.99999 -55.10559 25. CR ( 7)Br 3 1.99996 -7.83877 26. CR ( 8)Br 3 2.00000 -55.10513 27. CR ( 9)Br 3 1.99998 -7.83761 28. CR ( 10)Br 3 1.99996 -2.66367 29. CR ( 11)Br 3 1.99998 -2.66239 30. CR ( 12)Br 3 1.99999 -2.65968 31. CR ( 13)Br 3 1.99997 -2.66362 32. CR ( 14)Br 3 1.99998 -2.66024 33. CR ( 1)Br 4 2.00000 -476.57088 34. CR ( 2)Br 4 1.99992 -68.05553 95(v),97(v) 35. CR ( 3)Br 4 1.99979 -8.33631 95(v),172(v) 36. CR ( 4)Br 4 1.99999 -55.10652 37. CR ( 5)Br 4 1.99991 -7.84158 38. CR ( 6)Br 4 1.99999 -55.10559 39. CR ( 7)Br 4 1.99996 -7.83877 40. CR ( 8)Br 4 2.00000 -55.10513 41. CR ( 9)Br 4 1.99998 -7.83761 42. CR ( 10)Br 4 1.99996 -2.66367 43. CR ( 11)Br 4 1.99998 -2.66239 44. CR ( 12)Br 4 1.99999 -2.65968 45. CR ( 13)Br 4 1.99997 -2.66362 46. CR ( 14)Br 4 1.99998 -2.66024 47. CR ( 1)Cl 5 2.00000 -100.47896 48. CR ( 2)Cl 5 1.99978 -10.19442 95(v),93(v) 49. CR ( 3)Cl 5 1.99995 -7.22393 50. CR ( 4)Cl 5 1.99998 -7.22147 51. CR ( 5)Cl 5 1.99999 -7.22073 52. CR ( 1)Cl 6 2.00000 -100.50932 53. CR ( 2)Cl 6 1.99979 -10.28500 84(v),94(v) 54. CR ( 3)Cl 6 1.99999 -7.27436 55. CR ( 4)Cl 6 1.99994 -7.27816 56. CR ( 5)Cl 6 1.99997 -7.27765 57. CR ( 1)Cl 7 2.00000 -100.50932 58. CR ( 2)Cl 7 1.99979 -10.28500 84(v),94(v) 59. CR ( 3)Cl 7 1.99999 -7.27436 60. CR ( 4)Cl 7 1.99994 -7.27816 61. CR ( 5)Cl 7 1.99997 -7.27765 62. CR ( 1)Cl 8 2.00000 -100.47896 63. CR ( 2)Cl 8 1.99978 -10.19442 85(v),83(v) 64. CR ( 3)Cl 8 1.99995 -7.22393 65. CR ( 4)Cl 8 1.99998 -7.22147 66. CR ( 5)Cl 8 1.99999 -7.22073 67. LP ( 1)Br 3 1.98212 -0.96221 85(v),87(v),170(v) 68. LP ( 2)Br 3 1.92272 -0.31461 170(v),168(v),169(v),83(v) 88(v) 69. LP ( 3)Br 3 1.91476 -0.31596 168(v),169(v),84(v),86(v) 70. LP ( 1)Br 4 1.98212 -0.96221 95(v),97(v),172(v) 71. LP ( 2)Br 4 1.92272 -0.31461 172(v),173(v),174(v),93(v) 98(v) 72. LP ( 3)Br 4 1.91476 -0.31596 173(v),174(v),94(v),96(v) 73. LP ( 1)Cl 5 1.98411 -0.88307 95(v),93(v),171(v),98(v) 97(v) 74. LP ( 2)Cl 5 1.93310 -0.33692 171(v),173(v),174(v),93(v) 95(v),97(v) 75. LP ( 3)Cl 5 1.92682 -0.33831 173(v),174(v),96(v),94(v) 76. LP ( 1)Cl 6 1.98250 -0.80544 84(v),94(v),83(v),93(v) 77. LP ( 2)Cl 6 1.95397 -0.39094 170(v),172(v),167(v),171(v) 78. LP ( 1)Cl 7 1.98250 -0.80544 84(v),94(v),83(v),93(v) 79. LP ( 2)Cl 7 1.95397 -0.39094 170(v),172(v),167(v),171(v) 80. LP ( 1)Cl 8 1.98411 -0.88307 85(v),83(v),167(v),88(v) 87(v) 81. LP ( 2)Cl 8 1.93310 -0.33692 167(v),168(v),169(v),83(v) 85(v),87(v) 82. LP ( 3)Cl 8 1.92682 -0.33831 168(v),169(v),86(v),84(v) 83. RY*( 1)Al 1 0.02709 0.40571 84. RY*( 2)Al 1 0.02373 0.39456 85. RY*( 3)Al 1 0.01903 0.37923 86. RY*( 4)Al 1 0.00910 0.41706 87. RY*( 5)Al 1 0.00457 0.25779 88. RY*( 6)Al 1 0.00302 0.32000 89. RY*( 7)Al 1 0.00197 0.21712 90. RY*( 8)Al 1 0.00179 0.33233 91. RY*( 9)Al 1 0.00061 0.20388 92. RY*( 10)Al 1 0.00001 1.96717 93. RY*( 1)Al 2 0.02709 0.40571 94. RY*( 2)Al 2 0.02373 0.39456 95. RY*( 3)Al 2 0.01903 0.37923 96. RY*( 4)Al 2 0.00910 0.41706 97. RY*( 5)Al 2 0.00457 0.25779 98. RY*( 6)Al 2 0.00302 0.32000 99. RY*( 7)Al 2 0.00197 0.21712 100. RY*( 8)Al 2 0.00179 0.33233 101. RY*( 9)Al 2 0.00061 0.20388 102. RY*( 10)Al 2 0.00001 1.96717 103. RY*( 1)Br 3 0.00027 0.71072 104. RY*( 2)Br 3 0.00021 0.88217 105. RY*( 3)Br 3 0.00014 0.55273 106. RY*( 4)Br 3 0.00009 0.54552 107. RY*( 5)Br 3 0.00005 0.53814 108. RY*( 6)Br 3 0.00004 4.60287 109. RY*( 7)Br 3 0.00003 4.04105 110. RY*( 8)Br 3 0.00002 0.46880 111. RY*( 9)Br 3 0.00001 3.20442 112. RY*( 10)Br 3 0.00001 10.47309 113. RY*( 11)Br 3 0.00000 43.59210 114. RY*( 12)Br 3 0.00000 22.06429 115. RY*( 1)Br 4 0.00027 0.71072 116. RY*( 2)Br 4 0.00021 0.88217 117. RY*( 3)Br 4 0.00014 0.55273 118. RY*( 4)Br 4 0.00009 0.54552 119. RY*( 5)Br 4 0.00005 0.53814 120. RY*( 6)Br 4 0.00004 4.60287 121. RY*( 7)Br 4 0.00003 4.04105 122. RY*( 8)Br 4 0.00002 0.46880 123. RY*( 9)Br 4 0.00001 3.20442 124. RY*( 10)Br 4 0.00001 10.47309 125. RY*( 11)Br 4 0.00000 43.59210 126. RY*( 12)Br 4 0.00000 22.06428 127. RY*( 1)Cl 5 0.00026 0.79324 128. RY*( 2)Cl 5 0.00014 0.82415 129. RY*( 3)Cl 5 0.00012 0.61408 130. RY*( 4)Cl 5 0.00011 0.69332 131. RY*( 5)Cl 5 0.00007 0.79695 132. RY*( 6)Cl 5 0.00004 0.76119 133. RY*( 7)Cl 5 0.00002 0.85163 134. RY*( 8)Cl 5 0.00001 0.85275 135. RY*( 9)Cl 5 0.00000 4.13076 136. RY*( 10)Cl 5 0.00000 0.85331 137. RY*( 1)Cl 6 0.00039 0.76020 138. RY*( 2)Cl 6 0.00033 0.77193 139. RY*( 3)Cl 6 0.00028 0.82616 140. RY*( 4)Cl 6 0.00025 1.06061 141. RY*( 5)Cl 6 0.00018 0.78488 142. RY*( 6)Cl 6 0.00015 0.63060 143. RY*( 7)Cl 6 0.00015 0.59363 144. RY*( 8)Cl 6 0.00006 0.55210 145. RY*( 9)Cl 6 0.00002 0.88253 146. RY*( 10)Cl 6 0.00000 4.14550 147. RY*( 1)Cl 7 0.00039 0.76020 148. RY*( 2)Cl 7 0.00033 0.77193 149. RY*( 3)Cl 7 0.00028 0.82616 150. RY*( 4)Cl 7 0.00025 1.06061 151. RY*( 5)Cl 7 0.00018 0.78488 152. RY*( 6)Cl 7 0.00015 0.63060 153. RY*( 7)Cl 7 0.00015 0.59363 154. RY*( 8)Cl 7 0.00006 0.55210 155. RY*( 9)Cl 7 0.00002 0.88253 156. RY*( 10)Cl 7 0.00000 4.14550 157. RY*( 1)Cl 8 0.00026 0.79324 158. RY*( 2)Cl 8 0.00014 0.82415 159. RY*( 3)Cl 8 0.00012 0.61408 160. RY*( 4)Cl 8 0.00011 0.69332 161. RY*( 5)Cl 8 0.00007 0.79695 162. RY*( 6)Cl 8 0.00004 0.76119 163. RY*( 7)Cl 8 0.00002 0.85163 164. RY*( 8)Cl 8 0.00001 0.85275 165. RY*( 9)Cl 8 0.00000 4.13076 166. RY*( 10)Cl 8 0.00000 0.85331 167. BD*( 1)Al 1 -Br 3 0.07291 0.08875 168. BD*( 1)Al 1 -Cl 6 0.13496 0.03425 173(g),169(g),174(v),84(g) 167(g),170(g),83(g),143(g) 169. BD*( 1)Al 1 -Cl 7 0.13496 0.03425 174(g),173(v),168(g),84(g) 167(g),170(g),83(g),153(g) 170. BD*( 1)Al 1 -Cl 8 0.07996 0.11403 171. BD*( 1)Al 2 -Br 4 0.07291 0.08875 172. BD*( 1)Al 2 -Cl 5 0.07996 0.11403 173. BD*( 1)Al 2 -Cl 6 0.13496 0.03425 174(g),169(v),168(g),94(g) 171(g),172(g),93(g),143(g) 174. BD*( 1)Al 2 -Cl 7 0.13496 0.03425 173(g),169(g),168(v),94(g) 171(g),172(g),93(g),153(g) ------------------------------- Total Lewis 162.96574 ( 99.3694%) Valence non-Lewis 0.84559 ( 0.5156%) Rydberg non-Lewis 0.18868 ( 0.1150%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.2447 -2.7863 -0.0044 0.0059 0.0128 2.5824 Low frequencies --- 14.8590 52.0823 73.8273 Diagonal vibrational polarizability: 66.4349891 95.4248773 34.6738869 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 BU AU AG Frequencies -- 14.8590 52.0823 73.8272 Red. masses -- 43.7410 46.5908 52.4153 Frc consts -- 0.0057 0.0745 0.1683 IR Inten -- 0.3229 0.0124 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.08 -0.10 0.00 0.00 0.00 -0.15 -0.21 0.13 0.00 2 13 -0.08 -0.10 0.00 0.00 0.00 -0.15 0.21 -0.13 0.00 3 35 0.14 0.29 0.00 0.00 0.00 0.37 -0.04 0.46 0.00 4 35 0.14 0.29 0.00 0.00 0.00 0.37 0.04 -0.46 0.00 5 17 0.11 -0.47 0.00 0.00 0.00 -0.56 0.32 -0.35 0.00 6 17 -0.37 -0.10 0.00 0.00 0.00 -0.15 0.00 0.00 -0.08 7 17 -0.37 -0.10 0.00 0.00 0.00 -0.15 0.00 0.00 0.08 8 17 0.11 -0.47 0.00 0.00 0.00 -0.56 -0.32 0.35 0.00 4 5 6 AG BG AU Frequencies -- 105.1436 116.0237 121.5838 Red. masses -- 39.0882 36.5249 34.9261 Frc consts -- 0.2546 0.2897 0.3042 IR Inten -- 0.0000 0.0000 7.0478 Atom AN X Y Z X Y Z X Y Z 1 13 0.29 0.06 0.00 0.00 0.00 0.09 0.00 0.00 -0.33 2 13 -0.29 -0.06 0.00 0.00 0.00 -0.09 0.00 0.00 -0.33 3 35 0.21 -0.14 0.00 0.00 0.00 -0.14 0.00 0.00 0.14 4 35 -0.21 0.14 0.00 0.00 0.00 0.14 0.00 0.00 0.14 5 17 -0.02 -0.59 0.00 0.00 0.00 -0.24 0.00 0.00 0.40 6 17 0.00 0.00 -0.04 0.64 -0.07 0.00 0.00 0.00 -0.46 7 17 0.00 0.00 0.04 -0.64 0.07 0.00 0.00 0.00 -0.46 8 17 0.02 0.59 0.00 0.00 0.00 0.24 0.00 0.00 0.40 7 8 9 BU BG BU Frequencies -- 124.2396 160.2477 162.0710 Red. masses -- 37.6399 31.3384 38.9610 Frc consts -- 0.3423 0.4741 0.6030 IR Inten -- 11.7057 0.0000 6.9004 Atom AN X Y Z X Y Z X Y Z 1 13 -0.08 -0.30 0.00 0.00 0.00 0.53 0.19 0.04 0.00 2 13 -0.08 -0.30 0.00 0.00 0.00 -0.53 0.19 0.04 0.00 3 35 0.18 0.12 0.00 0.00 0.00 -0.10 0.15 -0.17 0.00 4 35 0.18 0.12 0.00 0.00 0.00 0.10 0.15 -0.17 0.00 5 17 -0.40 0.29 0.00 0.00 0.00 0.27 0.07 0.29 0.00 6 17 0.05 -0.32 0.00 -0.05 -0.38 0.00 -0.56 0.06 0.00 7 17 0.05 -0.32 0.00 0.05 0.38 0.00 -0.56 0.06 0.00 8 17 -0.40 0.29 0.00 0.00 0.00 -0.27 0.07 0.29 0.00 10 11 12 AG BG BU Frequencies -- 194.8541 265.0162 285.8259 Red. masses -- 36.2944 31.0452 37.8592 Frc consts -- 0.8119 1.2847 1.8223 IR Inten -- 0.0000 0.0000 33.7347 Atom AN X Y Z X Y Z X Y Z 1 13 -0.15 -0.41 0.00 0.00 0.00 0.50 -0.15 -0.14 0.00 2 13 0.15 0.41 0.00 0.00 0.00 -0.50 -0.15 -0.14 0.00 3 35 0.22 -0.04 0.00 0.00 0.00 0.02 0.18 -0.10 0.00 4 35 -0.22 0.04 0.00 0.00 0.00 -0.02 0.18 -0.10 0.00 5 17 0.42 0.08 0.00 0.00 0.00 -0.04 -0.33 -0.19 0.00 6 17 0.00 0.00 0.29 0.00 0.50 0.00 0.04 0.52 0.00 7 17 0.00 0.00 -0.29 0.00 -0.50 0.00 0.04 0.52 0.00 8 17 -0.42 -0.08 0.00 0.00 0.00 0.04 -0.33 -0.19 0.00 13 14 15 AG AU BU Frequencies -- 310.1063 412.6786 430.9102 Red. masses -- 36.7224 29.3394 30.4818 Frc consts -- 2.0807 2.9439 3.3348 IR Inten -- 0.0000 137.4580 412.6438 Atom AN X Y Z X Y Z X Y Z 1 13 0.11 -0.01 0.00 0.00 0.00 0.59 -0.16 0.61 0.00 2 13 -0.11 0.01 0.00 0.00 0.00 0.59 -0.16 0.61 0.00 3 35 -0.13 0.08 0.00 0.00 0.00 -0.02 0.13 -0.08 0.00 4 35 0.13 -0.08 0.00 0.00 0.00 -0.02 0.13 -0.08 0.00 5 17 -0.21 -0.14 0.00 0.00 0.00 -0.04 -0.17 -0.11 0.00 6 17 0.00 0.00 0.63 0.00 0.00 -0.38 0.02 -0.19 0.00 7 17 0.00 0.00 -0.63 0.00 0.00 -0.38 0.02 -0.19 0.00 8 17 0.21 0.14 0.00 0.00 0.00 -0.04 -0.17 -0.11 0.00 16 17 18 AG AG BU Frequencies -- 471.2148 577.4034 585.2094 Red. masses -- 29.8372 29.4274 29.3753 Frc consts -- 3.9034 5.7804 5.9273 IR Inten -- 0.0000 0.0000 306.7470 Atom AN X Y Z X Y Z X Y Z 1 13 -0.20 0.62 0.00 0.60 0.13 0.00 0.62 0.08 0.00 2 13 0.20 -0.62 0.00 -0.60 -0.13 0.00 0.62 0.08 0.00 3 35 0.12 -0.07 0.00 -0.07 0.03 0.00 -0.07 0.04 0.00 4 35 -0.12 0.07 0.00 0.07 -0.03 0.00 -0.07 0.04 0.00 5 17 0.12 0.09 0.00 0.30 0.16 0.00 -0.29 -0.14 0.00 6 17 0.00 0.00 0.17 0.00 0.00 0.02 -0.02 0.00 0.00 7 17 0.00 0.00 -0.17 0.00 0.00 -0.02 -0.02 0.00 0.00 8 17 -0.12 -0.09 0.00 -0.30 -0.16 0.00 -0.29 -0.14 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 -- 2884.786747761.936439311.59948 X -0.39401 0.91910 0.00000 Y 0.91910 0.39401 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03002 0.01116 0.00930 Rotational constants (GHZ): 0.62561 0.23251 0.19382 Zero-point vibrational energy 26696.4 (Joules/Mol) 6.38060 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.38 74.93 106.22 151.28 166.93 (Kelvin) 174.93 178.75 230.56 233.18 280.35 381.30 411.24 446.17 593.75 619.98 677.97 830.75 841.98 Zero-point correction= 0.010168 (Hartree/Particle) Thermal correction to Energy= 0.022634 Thermal correction to Enthalpy= 0.023579 Thermal correction to Gibbs Free Energy= -0.033268 Sum of electronic and zero-point Energies= -7469.527414 Sum of electronic and thermal Energies= -7469.514948 Sum of electronic and thermal Enthalpies= -7469.514004 Sum of electronic and thermal Free Energies= -7469.570850 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.203 36.654 119.644 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.322 Vibrational 12.426 30.692 43.856 Vibration 1 0.593 1.986 7.224 Vibration 2 0.596 1.977 4.737 Vibration 3 0.599 1.966 4.049 Vibration 4 0.605 1.945 3.357 Vibration 5 0.608 1.936 3.166 Vibration 6 0.609 1.931 3.075 Vibration 7 0.610 1.929 3.033 Vibration 8 0.622 1.891 2.547 Vibration 9 0.622 1.889 2.525 Vibration 10 0.636 1.847 2.181 Vibration 11 0.671 1.737 1.628 Vibration 12 0.684 1.700 1.499 Vibration 13 0.699 1.654 1.362 Vibration 14 0.776 1.443 0.917 Vibration 15 0.792 1.403 0.856 Vibration 16 0.828 1.314 0.734 Vibration 17 0.934 1.080 0.490 Vibration 18 0.942 1.063 0.476 Q Log10(Q) Ln(Q) Total Bot 0.200588D+16 15.302304 35.234857 Total V=0 0.953482D+20 19.979313 46.004068 Vib (Bot) 0.299410D+01 0.476266 1.096642 Vib (Bot) 1 0.139431D+02 1.144359 2.634985 Vib (Bot) 2 0.396835D+01 0.598610 1.378350 Vib (Bot) 3 0.279210D+01 0.445931 1.026794 Vib (Bot) 4 0.194989D+01 0.290011 0.667774 Vib (Bot) 5 0.176294D+01 0.246237 0.566983 Vib (Bot) 6 0.168017D+01 0.225354 0.518898 Vib (Bot) 7 0.164322D+01 0.215697 0.496660 Vib (Bot) 8 0.126149D+01 0.100882 0.232290 Vib (Bot) 9 0.124659D+01 0.095724 0.220412 Vib (Bot) 10 0.102530D+01 0.010849 0.024981 Vib (Bot) 11 0.731083D+00 -0.136033 -0.313228 Vib (Bot) 12 0.670569D+00 -0.173556 -0.399628 Vib (Bot) 13 0.609731D+00 -0.214862 -0.494738 Vib (Bot) 14 0.427856D+00 -0.368702 -0.848969 Vib (Bot) 15 0.404063D+00 -0.393551 -0.906184 Vib (Bot) 16 0.357590D+00 -0.446615 -1.028369 Vib (Bot) 17 0.264595D+00 -0.577418 -1.329554 Vib (Bot) 18 0.259029D+00 -0.586651 -1.350814 Vib (V=0) 0.142323D+06 5.153274 11.865853 Vib (V=0) 1 0.144521D+02 1.159930 2.670837 Vib (V=0) 2 0.449972D+01 0.653186 1.504016 Vib (V=0) 3 0.333652D+01 0.523293 1.204927 Vib (V=0) 4 0.251298D+01 0.400189 0.921468 Vib (V=0) 5 0.233247D+01 0.367817 0.846929 Vib (V=0) 6 0.225299D+01 0.352760 0.812260 Vib (V=0) 7 0.221761D+01 0.345885 0.796430 Vib (V=0) 8 0.185696D+01 0.268803 0.618942 Vib (V=0) 9 0.184313D+01 0.265555 0.611463 Vib (V=0) 10 0.164072D+01 0.215033 0.495132 Vib (V=0) 11 0.138571D+01 0.141672 0.326213 Vib (V=0) 12 0.133646D+01 0.125956 0.290023 Vib (V=0) 13 0.128852D+01 0.110093 0.253498 Vib (V=0) 14 0.115807D+01 0.063736 0.146758 Vib (V=0) 15 0.114286D+01 0.057992 0.133533 Vib (V=0) 16 0.111471D+01 0.047163 0.108596 Vib (V=0) 17 0.106569D+01 0.027633 0.063627 Vib (V=0) 18 0.106311D+01 0.026579 0.061201 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.258446D+07 6.412370 14.765029 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000053034 0.000049187 0.000000000 2 13 -0.000053034 -0.000049187 0.000000000 3 35 -0.000033251 -0.000019759 0.000000000 4 35 0.000033251 0.000019759 0.000000000 5 17 0.000029529 0.000041455 0.000000000 6 17 0.000000000 0.000000000 -0.000055641 7 17 0.000000000 0.000000000 0.000055641 8 17 -0.000029529 -0.000041455 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055641 RMS 0.000032164 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 --- 0.00040 0.00528 0.01115 0.01714 0.01923 Eigenvalues --- 0.02083 0.02398 0.03114 0.03962 0.05511 Eigenvalues --- 0.08475 0.12136 0.13956 0.19180 0.24325 Eigenvalues --- 0.28399 0.39187 0.39971 Angle between quadratic step and forces= 57.58 degrees. ClnCor: largest displacement from symmetrization is 7.60D-09 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.81D-25 for atom 6. TrRot= 0.000000 0.000000 0.000000 0.000019 0.000000 0.000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00005 0.00000 0.00035 0.00024 0.00024 Y1 3.05035 0.00005 0.00000 0.00027 0.00027 3.05062 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 -0.00005 0.00000 -0.00035 -0.00024 -0.00024 Y2 -3.05035 -0.00005 0.00000 -0.00027 -0.00027 -3.05062 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -3.65732 -0.00003 0.00000 -0.00057 -0.00076 -3.65808 Y3 5.13824 -0.00002 0.00000 -0.00114 -0.00128 5.13696 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 3.65732 0.00003 0.00000 0.00057 0.00076 3.65808 Y4 -5.13824 0.00002 0.00000 0.00114 0.00128 -5.13696 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -3.51310 0.00003 0.00000 -0.00090 -0.00071 -3.51381 Y5 -4.88359 0.00004 0.00000 0.00139 0.00126 -4.88234 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 3.08951 -0.00006 0.00000 -0.00047 -0.00047 3.08905 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -3.08951 0.00006 0.00000 0.00047 0.00047 -3.08905 X8 3.51310 -0.00003 0.00000 0.00090 0.00071 3.51381 Y8 4.88359 -0.00004 0.00000 -0.00139 -0.00126 4.88234 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001281 0.001800 YES RMS Displacement 0.000623 0.001200 YES Predicted change in Energy=-1.366400D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-022|Freq|RB3LYP|6-31G(d,p)|Al2Br2Cl4|TP D17|10-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connect ivity||Al2Br2Cl4 trans||0,1|Al,0.,1.614174,0.|Al,0.,-1.614174,0.|Br,-1 .93537,2.719041,0.|Br,1.93537,-2.719041,0.|Cl,-1.859053,-2.584287,0.|C l,0.,0.,1.6349|Cl,0.,0.,-1.6349|Cl,1.859053,2.584287,0.||Version=EM64W -G09RevD.01|State=1-AG|HF=-7469.5375821|RMSD=1.103e-009|RMSF=3.216e-00 5|ZeroPoint=0.0101681|Thermal=0.0226344|Dipole=0.,0.,0.|DipoleDeriv=1. 8741168,-0.0610102,0.,-0.095371,2.2052237,0.,0.,0.,1.2395734,1.8741168 ,-0.0610102,0.,-0.095371,2.2052237,0.,0.,0.,1.2395734,-0.7089647,0.335 875,0.,0.2446133,-0.506449,0.,0.,0.,-0.2361059,-0.7089647,0.335875,0., 0.2446133,-0.506449,0.,0.,0.,-0.2361059,-0.8536488,-0.3093999,0.,-0.21 26836,-0.5775733,0.,0.,0.,-0.3115397,-0.3115033,0.0345351,0.,0.0634413 ,-1.1212014,0.,0.,0.,-0.6919278,-0.3115033,0.0345351,0.,0.0634413,-1.1 212014,0.,0.,0.,-0.6919278,-0.8536488,-0.3093999,0.,-0.2126836,-0.5775 733,0.,0.,0.,-0.3115397|Polar=121.4003561,-5.8152743,124.3560255,0.,0. ,87.193286|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]|NImag=0||0.25216453,0. 00155409,0.15663032,0.,0.,0.07967421,0.00598624,0.00018736,0.,0.252164 60,0.00018736,-0.02280935,0.,0.00155406,0.15663034,0.,0.,0.03617777,0. ,0.,0.07967421,-0.11109213,0.05548422,0.,-0.00148767,-0.00287974,0.,0. 12123675,0.05744371,-0.04086833,0.,-0.00006214,0.00300177,0.,-0.064433 21,0.04652454,0.,0.,-0.00869669,0.,0.,-0.00440517,0.,0.,0.00771983,-0. 00148767,-0.00287974,0.,-0.11109219,0.05548426,0.,-0.00005409,0.000521 62,0.,0.12123682,-0.00006214,0.00300177,0.,0.05744375,-0.04086835,0.,0 .00052162,-0.00059076,0.,-0.06443324,0.04652456,0.,0.,-0.00440517,0.,0 .,-0.00869669,0.,0.,0.00069829,0.,0.,0.00771983,-0.00150233,0.00278633 ,0.,-0.12604360,-0.05765209,0.,0.00098413,-0.00055880,0.,-0.00798850,- 0.00150241,0.,0.13588542,0.00011344,0.00308683,0.,-0.05959605,-0.04020 893,0.,0.00052126,-0.00062227,0.,0.00238628,0.00219621,0.,0.06618587,0 .04603046,0.,0.,-0.00465308,0.,0.,-0.00919999,0.,0.,0.00058083,0.,0.,0 .00267409,0.,0.,0.00819908,-0.00901252,0.00025991,-0.00003748,-0.00901 252,0.00025991,0.00003748,-0.00079924,0.00429561,-0.00302394,-0.000799 24,0.00429561,0.00302394,-0.00063710,-0.00450864,-0.00307800,0.0175538 4,0.00017979,-0.02941616,0.01424217,0.00017979,-0.02941616,-0.01424217 ,0.00419979,-0.00482058,0.00542288,0.00419979,-0.00482058,-0.00542288, -0.00433269,-0.00493008,-0.00547070,-0.00023045,0.07091132,-0.00028185 ,0.02428551,-0.04444853,0.00028185,-0.02428551,-0.04444853,-0.00090152 ,0.00255848,0.00071441,0.00090152,-0.00255848,0.00071441,-0.00100036,- 0.00248716,0.00085536,0.,0.,0.10565851,-0.00901252,0.00025991,0.000037 48,-0.00901252,0.00025991,-0.00003748,-0.00079924,0.00429561,0.0030239 4,-0.00079924,0.00429561,-0.00302394,-0.00063710,-0.00450864,0.0030780 0,0.00334390,0.00013668,0.,0.01755384,0.00017979,-0.02941616,-0.014242 17,0.00017979,-0.02941616,0.01424217,0.00419979,-0.00482058,-0.0054228 8,0.00419979,-0.00482058,0.00542288,-0.00433269,-0.00493008,0.00547070 ,0.00013668,0.00742232,0.,-0.00023045,0.07091132,0.00028185,-0.0242855 1,-0.04444853,-0.00028185,0.02428551,-0.04444853,0.00090152,-0.0025584 8,0.00071441,-0.00090152,0.00255848,0.00071441,0.00100036,0.00248717,0 .00085536,0.,0.,-0.01990099,0.,0.,0.10565851,-0.12604360,-0.05765209,0 .,-0.00150233,0.00278633,0.,-0.00798850,-0.00150241,0.,0.00098413,-0.0 0055880,0.,-0.00006091,-0.00059352,0.,-0.00063710,-0.00433269,0.001000 36,-0.00063710,-0.00433269,-0.00100036,0.13588541,-0.05959605,-0.04020 893,0.,0.00011344,0.00308683,0.,0.00238628,0.00219621,0.,0.00052126,-0 .00062227,0.,-0.00059352,-0.00062215,0.,-0.00450864,-0.00493008,0.0024 8717,-0.00450864,-0.00493008,-0.00248717,0.06618587,0.04603046,0.,0.,- 0.00919999,0.,0.,-0.00465308,0.,0.,0.00267409,0.,0.,0.00058083,0.,0.,0 .00068835,0.00307800,0.00547070,0.00085536,-0.00307800,-0.00547070,0.0 0085536,0.,0.,0.00819908||-0.00005303,-0.00004919,0.,0.00005303,0.0000 4919,0.,0.00003325,0.00001976,0.,-0.00003325,-0.00001976,0.,-0.0000295 3,-0.00004146,0.,0.,0.,0.00005564,0.,0.,-0.00005564,0.00002953,0.00004 146,0.|||@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 10 11:03:40 2019.