Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9388. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\zl4817\Desktop\ICL\isomers\LZY_isomer_A.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; ------------- ISOMER A FREQ ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.69386 0.00004 -0.00045 Al 1.69408 0.00004 0.00054 Br -0.00018 0.00454 1.7543 Br 0.00033 -0.00505 -1.75449 Cl -2.74004 -1.81978 0.00469 Cl -2.73946 1.82018 -0.00464 Cl 2.73995 -1.81992 0.00498 Cl 2.73908 1.82052 -0.00472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.693858 0.000040 -0.000455 2 13 0 1.694075 0.000041 0.000536 3 35 0 -0.000182 0.004536 1.754304 4 35 0 0.000328 -0.005053 -1.754486 5 17 0 -2.740039 -1.819775 0.004691 6 17 0 -2.739460 1.820180 -0.004636 7 17 0 2.739949 -1.819921 0.004981 8 17 0 2.739083 1.820518 -0.004723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.387933 0.000000 3 Br 2.438798 2.438489 0.000000 4 Br 2.438630 2.439038 3.508803 0.000000 5 Cl 2.099106 4.793028 3.727744 3.727939 0.000000 6 Cl 2.099098 4.792616 3.727476 3.728256 3.639967 7 Cl 4.792800 2.099079 3.727880 3.727599 5.479988 8 Cl 4.792194 2.099096 3.727672 3.727622 6.578191 6 7 8 6 Cl 0.000000 7 Cl 6.578324 0.000000 8 Cl 5.478543 3.640452 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.693858 0.000040 0.000455 2 13 0 -1.694075 0.000041 -0.000536 3 35 0 0.000182 0.004536 -1.754304 4 35 0 -0.000328 -0.005053 1.754486 5 17 0 2.740039 -1.819775 -0.004691 6 17 0 2.739460 1.820180 0.004636 7 17 0 -2.739949 -1.819921 -0.004981 8 17 0 -2.739083 1.820518 0.004723 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5324341 0.3029719 0.2989515 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1788.5725666583 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.54264961 A.U. after 12 cycles NFock= 12 Conv=0.80D-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 0.14229686D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=118590659. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 2.79D-14 3.70D-09 XBig12= 1.01D+02 3.60D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.79D-14 3.70D-09 XBig12= 1.12D+01 9.13D-01. 24 vectors produced by pass 2 Test12= 2.79D-14 3.70D-09 XBig12= 1.51D-01 9.78D-02. 24 vectors produced by pass 3 Test12= 2.79D-14 3.70D-09 XBig12= 1.30D-03 1.03D-02. 24 vectors produced by pass 4 Test12= 2.79D-14 3.70D-09 XBig12= 3.57D-06 5.88D-04. 24 vectors produced by pass 5 Test12= 2.79D-14 3.70D-09 XBig12= 1.01D-08 3.19D-05. 12 vectors produced by pass 6 Test12= 2.79D-14 3.70D-09 XBig12= 2.29D-11 1.37D-06. 3 vectors produced by pass 7 Test12= 2.79D-14 3.70D-09 XBig12= 3.81D-14 5.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 159 with 27 vectors. Isotropic polarizability for W= 0.000000 111.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.98124-482.98102-101.55074-101.55073-101.55071 Alpha occ. eigenvalues -- -101.55071 -61.94419 -61.94215 -56.45961 -56.45936 Alpha occ. eigenvalues -- -56.45908 -56.45894 -56.45781 -56.45750 -56.16826 Alpha occ. eigenvalues -- -56.16825 -9.46929 -9.46928 -9.46926 -9.46925 Alpha occ. eigenvalues -- -8.65232 -8.65170 -7.22967 -7.22965 -7.22964 Alpha occ. eigenvalues -- -7.22963 -7.22507 -7.22505 -7.22505 -7.22502 Alpha occ. eigenvalues -- -7.22483 -7.22481 -7.22480 -7.22478 -6.59865 Alpha occ. eigenvalues -- -6.59862 -6.59783 -6.59781 -6.59287 -6.59284 Alpha occ. eigenvalues -- -4.24553 -4.24552 -2.80021 -2.80020 -2.79916 Alpha occ. eigenvalues -- -2.79914 -2.79746 -2.79744 -2.71661 -2.71659 Alpha occ. eigenvalues -- -2.71648 -2.71646 -2.71246 -2.71243 -2.71184 Alpha occ. eigenvalues -- -2.71181 -2.71075 -2.71072 -0.85399 -0.83629 Alpha occ. eigenvalues -- -0.82770 -0.82706 -0.82559 -0.82546 -0.49124 Alpha occ. eigenvalues -- -0.48626 -0.43078 -0.42404 -0.41478 -0.39961 Alpha occ. eigenvalues -- -0.39946 -0.38322 -0.36985 -0.36692 -0.35370 Alpha occ. eigenvalues -- -0.35321 -0.34992 -0.34437 -0.34258 -0.33648 Alpha occ. eigenvalues -- -0.33411 -0.33028 Alpha virt. eigenvalues -- -0.05555 -0.05401 -0.02854 0.01770 0.01971 Alpha virt. eigenvalues -- 0.02748 0.03743 0.04024 0.07822 0.09750 Alpha virt. eigenvalues -- 0.14027 0.14220 0.15206 0.15275 0.18611 Alpha virt. eigenvalues -- 0.20577 0.21978 0.25583 0.30728 0.31105 Alpha virt. eigenvalues -- 0.31432 0.32217 0.32758 0.34102 0.34637 Alpha virt. eigenvalues -- 0.35135 0.39409 0.39503 0.41319 0.41662 Alpha virt. eigenvalues -- 0.42997 0.43526 0.45945 0.47580 0.47900 Alpha virt. eigenvalues -- 0.48049 0.49032 0.50099 0.51715 0.53125 Alpha virt. eigenvalues -- 0.55521 0.55578 0.58550 0.58927 0.59163 Alpha virt. eigenvalues -- 0.59569 0.59936 0.61951 0.62818 0.64300 Alpha virt. eigenvalues -- 0.64747 0.65138 0.66689 0.70311 0.72120 Alpha virt. eigenvalues -- 0.72839 0.85076 0.85436 0.85520 0.85576 Alpha virt. eigenvalues -- 0.85590 0.85645 0.85811 0.85874 0.89277 Alpha virt. eigenvalues -- 0.89304 0.93301 0.93351 0.93794 0.93949 Alpha virt. eigenvalues -- 0.93985 0.97246 0.97332 0.98504 1.00831 Alpha virt. eigenvalues -- 1.05691 1.21736 1.22593 1.28076 1.28177 Alpha virt. eigenvalues -- 1.60225 1.70877 2.03354 2.06484 4.24640 Alpha virt. eigenvalues -- 4.26468 4.27890 4.28392 8.67052 8.79182 Alpha virt. eigenvalues -- 75.54517 77.79047 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.98124-482.98102-101.55074-101.55073-101.55071 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S -0.00001 0.00000 0.00000 0.00000 -0.00003 3 2PX -0.00002 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 6 3S 0.00024 0.00001 0.00002 0.00002 0.00018 7 3PX -0.00027 -0.00001 -0.00001 -0.00001 0.00005 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00003 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00309 0.00017 -0.00005 -0.00005 -0.00030 11 4PX -0.00119 -0.00007 0.00003 0.00003 -0.00013 12 4PY 0.00000 0.00000 -0.00006 0.00006 -0.00006 13 4PZ -0.00006 0.00113 0.00000 0.00000 0.00000 14 5XX -0.00013 -0.00001 0.00000 0.00000 -0.00005 15 5YY 0.00002 0.00000 0.00000 0.00000 0.00001 16 5ZZ -0.00022 -0.00001 -0.00001 -0.00001 -0.00007 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00001 18 5XZ -0.00001 0.00015 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S -0.00001 0.00000 -0.00002 -0.00002 0.00000 22 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 25 3S 0.00024 0.00001 0.00013 0.00013 0.00003 26 3PX 0.00028 0.00002 -0.00003 -0.00003 0.00001 27 3PY 0.00000 0.00000 -0.00007 0.00008 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S 0.00309 0.00016 -0.00022 -0.00021 -0.00007 30 4PX 0.00120 0.00006 0.00009 0.00009 -0.00005 31 4PY 0.00000 0.00000 0.00019 -0.00020 0.00002 32 4PZ -0.00006 0.00113 0.00000 0.00000 0.00000 33 5XX -0.00013 -0.00001 -0.00004 -0.00004 0.00000 34 5YY 0.00002 0.00000 0.00001 0.00001 -0.00001 35 5ZZ -0.00022 -0.00001 -0.00005 -0.00005 -0.00001 36 5XY 0.00000 0.00000 0.00004 -0.00004 0.00000 37 5XZ 0.00001 -0.00015 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Br 1S 0.74046 -0.66451 0.00000 0.00000 0.00000 40 2S 0.02447 -0.02164 -0.00001 -0.00001 -0.00001 41 3S -0.03368 0.02918 0.00002 0.00002 0.00003 42 4S -0.03399 0.02942 0.00003 0.00003 0.00004 43 5S -0.01645 0.01562 0.00001 0.00001 0.00001 44 6S -0.02418 0.01644 0.00006 0.00006 0.00008 45 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PZ 0.00003 -0.00001 0.00000 0.00000 0.00000 48 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 8PZ -0.00009 0.00004 0.00000 0.00000 0.00000 51 9PX 0.00000 0.00000 -0.00001 -0.00001 0.00001 52 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 9PZ 0.00047 -0.00021 0.00001 0.00001 0.00001 54 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 10PZ -0.00153 0.00043 0.00000 0.00000 0.00000 57 11XX 0.03260 -0.02809 -0.00003 -0.00003 -0.00004 58 11YY 0.03259 -0.02807 -0.00003 -0.00003 -0.00004 59 11ZZ 0.03258 -0.02809 -0.00003 -0.00003 -0.00004 60 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 12XX 0.01021 -0.00796 -0.00001 -0.00001 -0.00002 64 12YY 0.01028 -0.00807 -0.00001 -0.00001 -0.00002 65 12ZZ 0.01026 -0.00793 -0.00001 -0.00001 -0.00001 66 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 4 Br 1S 0.66458 0.74040 0.00000 0.00000 0.00000 70 2S 0.02200 0.02415 -0.00001 -0.00001 -0.00001 71 3S -0.03034 -0.03264 0.00002 0.00002 0.00003 72 4S -0.03062 -0.03291 0.00003 0.00003 0.00004 73 5S -0.01467 -0.01730 0.00001 0.00001 0.00001 74 6S -0.02227 -0.01894 0.00006 0.00006 0.00008 75 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 7PZ -0.00003 -0.00002 0.00000 0.00000 0.00000 78 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 8PZ 0.00009 0.00005 0.00000 0.00000 0.00000 81 9PX 0.00000 0.00000 -0.00001 -0.00001 0.00001 82 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 9PZ -0.00044 -0.00026 -0.00001 -0.00001 -0.00001 84 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 10PZ 0.00148 0.00060 0.00000 0.00000 0.00000 87 11XX 0.02938 0.03143 -0.00003 -0.00003 -0.00004 88 11YY 0.02937 0.03142 -0.00003 -0.00003 -0.00004 89 11ZZ 0.02937 0.03144 -0.00003 -0.00003 -0.00004 90 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 11XZ 0.00000 0.00000 0.00000 0.00000 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166 4PX 0.23017 167 4PY 0.00000 0.15603 168 4PZ 0.00000 0.00000 0.28645 169 5XX 0.00000 0.00000 0.00000 0.00144 170 5YY 0.00000 0.00000 0.00000 0.00003 0.00264 171 5ZZ 0.00000 0.00000 0.00000 0.00026 0.00002 172 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 171 5ZZ 0.00114 172 5XY 0.00000 0.00168 173 5XZ 0.00000 0.00000 0.00032 174 5YZ 0.00000 0.00000 0.00000 0.00084 Gross orbital populations: 1 1 1 Al 1S 1.99884 2 2S 1.99019 3 2PX 1.98732 4 2PY 1.98861 5 2PZ 1.98722 6 3S 0.88657 7 3PX 0.41071 8 3PY 0.49707 9 3PZ 0.33451 10 4S -0.05433 11 4PX 0.08682 12 4PY 0.03223 13 4PZ 0.07516 14 5XX 0.00701 15 5YY 0.06408 16 5ZZ -0.02265 17 5XY 0.08704 18 5XZ 0.06851 19 5YZ 0.04747 20 2 Al 1S 1.99884 21 2S 1.99019 22 2PX 1.98732 23 2PY 1.98861 24 2PZ 1.98722 25 3S 0.88658 26 3PX 0.41065 27 3PY 0.49713 28 3PZ 0.33450 29 4S -0.05435 30 4PX 0.08684 31 4PY 0.03221 32 4PZ 0.07515 33 5XX 0.00698 34 5YY 0.06412 35 5ZZ -0.02265 36 5XY 0.08702 37 5XZ 0.06850 38 5YZ 0.04748 39 3 Br 1S 2.00288 40 2S 2.19171 41 3S 0.73200 42 4S 1.66191 43 5S 1.21456 44 6S 0.65521 45 7PX 1.99681 46 7PY 1.99732 47 7PZ 1.99698 48 8PX 1.99262 49 8PY 1.99398 50 8PZ 1.99296 51 9PX 0.91752 52 9PY 1.04003 53 9PZ 0.94849 54 10PX 0.70847 55 10PY 0.88490 56 10PZ 0.71869 57 11XX 1.05618 58 11YY 1.05737 59 11ZZ 1.05650 60 11XY 1.99066 61 11XZ 1.99006 62 11YZ 1.99069 63 12XX 0.10657 64 12YY 0.07670 65 12ZZ 0.10743 66 12XY 0.01138 67 12XZ 0.02562 68 12YZ 0.01363 69 4 Br 1S 2.00288 70 2S 2.19171 71 3S 0.73200 72 4S 1.66191 73 5S 1.21454 74 6S 0.65532 75 7PX 1.99681 76 7PY 1.99732 77 7PZ 1.99698 78 8PX 1.99262 79 8PY 1.99398 80 8PZ 1.99296 81 9PX 0.91750 82 9PY 1.04001 83 9PZ 0.94846 84 10PX 0.70854 85 10PY 0.88493 86 10PZ 0.71875 87 11XX 1.05618 88 11YY 1.05737 89 11ZZ 1.05650 90 11XY 1.99066 91 11XZ 1.99006 92 11YZ 1.99069 93 12XX 0.10655 94 12YY 0.07669 95 12ZZ 0.10742 96 12XY 0.01138 97 12XZ 0.02561 98 12YZ 0.01363 99 5 Cl 1S 1.99865 100 2S 1.98843 101 2PX 1.99121 102 2PY 1.99045 103 2PZ 1.99171 104 3S 1.45758 105 3PX 1.22990 106 3PY 1.15602 107 3PZ 1.25802 108 4S 0.53697 109 4PX 0.55528 110 4PY 0.44146 111 4PZ 0.63750 112 5XX -0.01616 113 5YY -0.00445 114 5ZZ -0.02029 115 5XY 0.00450 116 5XZ 0.00061 117 5YZ 0.00150 118 6 Cl 1S 1.99865 119 2S 1.98843 120 2PX 1.99121 121 2PY 1.99045 122 2PZ 1.99171 123 3S 1.45758 124 3PX 1.22994 125 3PY 1.15598 126 3PZ 1.25803 127 4S 0.53697 128 4PX 0.55534 129 4PY 0.44139 130 4PZ 0.63750 131 5XX -0.01616 132 5YY -0.00444 133 5ZZ -0.02029 134 5XY 0.00449 135 5XZ 0.00061 136 5YZ 0.00150 137 7 Cl 1S 1.99865 138 2S 1.98843 139 2PX 1.99121 140 2PY 1.99045 141 2PZ 1.99171 142 3S 1.45759 143 3PX 1.22994 144 3PY 1.15597 145 3PZ 1.25803 146 4S 0.53697 147 4PX 0.55530 148 4PY 0.44141 149 4PZ 0.63749 150 5XX -0.01616 151 5YY -0.00444 152 5ZZ -0.02029 153 5XY 0.00449 154 5XZ 0.00061 155 5YZ 0.00150 156 8 Cl 1S 1.99865 157 2S 1.98843 158 2PX 1.99121 159 2PY 1.99045 160 2PZ 1.99171 161 3S 1.45759 162 3PX 1.23001 163 3PY 1.15589 164 3PZ 1.25803 165 4S 0.53697 166 4PX 0.55541 167 4PY 0.44131 168 4PZ 0.63750 169 5XX -0.01617 170 5YY -0.00443 171 5ZZ -0.02029 172 5XY 0.00449 173 5XZ 0.00061 174 5YZ 0.00150 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.213614 -0.004519 0.223011 0.223171 0.411508 0.411510 2 Al -0.004519 11.213604 0.223197 0.222967 -0.002966 -0.002966 3 Br 0.223011 0.223197 34.800366 -0.043914 -0.018199 -0.018210 4 Br 0.223171 0.222967 -0.043914 34.800556 -0.018196 -0.018182 5 Cl 0.411508 -0.002966 -0.018199 -0.018196 16.844874 -0.018150 6 Cl 0.411510 -0.002966 -0.018210 -0.018182 -0.018150 16.844862 7 Cl -0.002966 0.411512 -0.018196 -0.018207 0.000011 -0.000002 8 Cl -0.002965 0.411506 -0.018207 -0.018207 -0.000002 0.000011 7 8 1 Al -0.002966 -0.002965 2 Al 0.411512 0.411506 3 Br -0.018196 -0.018207 4 Br -0.018207 -0.018207 5 Cl 0.000011 -0.000002 6 Cl -0.000002 0.000011 7 Cl 16.844814 -0.018121 8 Cl -0.018121 16.844850 Mulliken charges: 1 1 Al 0.527635 2 Al 0.527665 3 Br -0.129849 4 Br -0.129988 5 Cl -0.198882 6 Cl -0.198873 7 Cl -0.198844 8 Cl -0.198864 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.527635 2 Al 0.527665 3 Br -0.129849 4 Br -0.129988 5 Cl -0.198882 6 Cl -0.198873 7 Cl -0.198844 8 Cl -0.198864 APT charges: 1 1 Al 1.763444 2 Al 1.763463 3 Br -0.585416 4 Br -0.585474 5 Cl -0.589023 6 Cl -0.589008 7 Cl -0.588995 8 Cl -0.588990 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.763444 2 Al 1.763463 3 Br -0.585416 4 Br -0.585474 5 Cl -0.589023 6 Cl -0.589008 7 Cl -0.588995 8 Cl -0.588990 Electronic spatial extent (au): = 3922.8648 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0022 Y= -0.0009 Z= -0.0006 Tot= 0.0025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -123.9932 YY= -120.6171 ZZ= -105.0754 XY= 0.0008 XZ= 0.0033 YZ= -0.0412 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4313 YY= -4.0552 ZZ= 11.4865 XY= 0.0008 XZ= 0.0033 YZ= -0.0412 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0255 YYY= -0.0180 ZZZ= 0.0011 XYY= -0.0026 XXY= -0.0020 XXZ= 0.0030 XZZ= -0.0028 YZZ= -0.0063 YYZ= 0.0014 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2978.2242 YYYY= -1150.8278 ZZZZ= -754.1702 XXXY= 0.0053 XXXZ= -0.0258 YYYX= 0.0051 YYYZ= -0.3959 ZZZX= -0.0293 ZZZY= -0.5695 XXYY= -708.6576 XXZZ= -590.1878 YYZZ= -328.2211 XXYZ= -0.2987 YYXZ= -0.0246 ZZXY= 0.0005 N-N= 1.788572566658D+03 E-N=-2.137139677535D+04 KE= 7.430054066364D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.981240 583.761228 2 O -482.981023 583.703076 3 O -101.550735 136.906808 4 O -101.550727 136.906812 5 O -101.550707 136.906764 6 O -101.550707 136.906855 7 O -61.944190 119.363575 8 O -61.942153 119.471408 9 O -56.459606 117.116213 10 O -56.459361 117.125932 11 O -56.459084 117.126825 12 O -56.458945 117.132315 13 O -56.457811 117.134132 14 O -56.457500 117.146484 15 O -56.168264 79.150242 16 O -56.168248 79.150265 17 O -9.469289 21.543693 18 O -9.469276 21.544231 19 O -9.469255 21.544030 20 O -9.469253 21.544298 21 O -8.652316 27.582829 22 O -8.651696 27.599650 23 O -7.229669 20.536959 24 O -7.229653 20.538699 25 O -7.229644 20.536847 26 O -7.229629 20.538835 27 O -7.225072 20.547273 28 O -7.225047 20.547174 29 O -7.225045 20.551578 30 O -7.225021 20.551754 31 O -7.224830 20.545584 32 O -7.224809 20.548851 33 O -7.224802 20.546491 34 O -7.224784 20.549365 35 O -6.598648 26.128588 36 O -6.598618 26.130452 37 O -6.597833 26.133513 38 O -6.597806 26.134314 39 O -6.592874 26.143057 40 O -6.592841 26.146461 41 O -4.245534 10.772801 42 O -4.245518 10.772775 43 O -2.800211 9.815754 44 O -2.800196 9.815703 45 O -2.799157 9.807018 46 O -2.799135 9.808918 47 O -2.797459 9.806513 48 O -2.797443 9.806718 49 O -2.716614 21.383620 50 O -2.716588 21.383631 51 O -2.716483 21.392512 52 O -2.716458 21.392459 53 O -2.712458 21.398018 54 O -2.712432 21.398332 55 O -2.711837 21.398246 56 O -2.711812 21.398255 57 O -2.710745 21.396384 58 O -2.710720 21.396579 59 O -0.853992 3.260000 60 O -0.836291 3.007058 61 O -0.827700 3.345288 62 O -0.827056 3.866223 63 O -0.825593 3.138180 64 O -0.825456 3.141362 65 O -0.491238 2.039408 66 O -0.486263 2.246436 67 O -0.430777 2.123952 68 O -0.424042 2.217347 69 O -0.414780 2.143750 70 O -0.399607 2.320450 71 O -0.399464 2.326141 72 O -0.383225 2.517270 73 O -0.369849 2.287453 74 O -0.366919 2.395548 75 O -0.353703 2.185286 76 O -0.353213 2.235149 77 O -0.349917 2.277029 78 O -0.344375 2.251484 79 O -0.342580 2.370365 80 O -0.336477 2.335458 81 O -0.334113 2.471388 82 O -0.330278 2.457315 83 V -0.055547 2.392008 84 V -0.054005 2.535112 85 V -0.028536 1.578869 86 V 0.017697 1.748734 87 V 0.019712 1.240192 88 V 0.027481 1.475152 89 V 0.037430 1.867609 90 V 0.040243 1.234035 91 V 0.078222 1.122257 92 V 0.097500 0.944317 93 V 0.140270 1.464089 94 V 0.142203 1.225088 95 V 0.152064 1.363595 96 V 0.152754 1.366283 97 V 0.186105 1.536045 98 V 0.205768 1.278425 99 V 0.219784 1.681685 100 V 0.255826 1.718004 101 V 0.307278 1.884624 102 V 0.311050 1.749115 103 V 0.314317 1.708825 104 V 0.322172 1.847321 105 V 0.327577 2.007389 106 V 0.341025 1.653439 107 V 0.346374 1.484813 108 V 0.351353 1.744992 109 V 0.394095 2.626466 110 V 0.395028 2.815758 111 V 0.413190 2.057534 112 V 0.416618 2.094318 113 V 0.429965 2.184069 114 V 0.435261 2.846003 115 V 0.459449 2.280021 116 V 0.475801 2.294932 117 V 0.479004 2.091858 118 V 0.480491 2.096678 119 V 0.490322 1.943722 120 V 0.500991 2.717839 121 V 0.517153 2.879094 122 V 0.531249 2.310378 123 V 0.555206 2.911868 124 V 0.555785 2.740621 125 V 0.585504 3.027779 126 V 0.589270 3.393368 127 V 0.591630 2.775205 128 V 0.595690 2.762181 129 V 0.599358 2.120585 130 V 0.619512 2.871122 131 V 0.628180 3.108377 132 V 0.642998 3.198049 133 V 0.647466 3.150900 134 V 0.651380 3.202114 135 V 0.666887 2.559892 136 V 0.703114 2.964132 137 V 0.721202 2.557675 138 V 0.728389 2.711963 139 V 0.850762 2.786630 140 V 0.854358 2.694892 141 V 0.855198 2.625217 142 V 0.855759 2.645682 143 V 0.855904 2.629014 144 V 0.856453 2.629343 145 V 0.858110 2.692738 146 V 0.858743 2.627796 147 V 0.892773 2.920250 148 V 0.893036 2.719750 149 V 0.933010 2.792973 150 V 0.933514 2.729898 151 V 0.937936 3.098605 152 V 0.939488 2.621397 153 V 0.939854 2.799510 154 V 0.972462 2.637412 155 V 0.973319 2.647561 156 V 0.985036 2.987316 157 V 1.008312 2.778437 158 V 1.056910 3.042428 159 V 1.217362 3.173551 160 V 1.225930 3.155212 161 V 1.280760 3.216069 162 V 1.281773 3.191636 163 V 1.602247 6.561615 164 V 1.708770 6.626877 165 V 2.033541 6.188481 166 V 2.064842 6.153100 167 V 4.246398 14.866423 168 V 4.264683 14.858988 169 V 4.278897 14.847891 170 V 4.283924 14.776349 171 V 8.670522 33.715997 172 V 8.791818 34.066105 173 V 75.545170 346.964321 174 V 77.790468 355.689747 Total kinetic energy from orbitals= 7.430054066364D+03 Exact polarizability: 128.051 0.001 113.163 -0.005 0.047 93.887 Approx polarizability: 171.849 0.002 173.000 -0.016 0.065 145.883 ******************************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: ISOMER A FREQ 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 -55.47148 2 Al 1 S Cor( 2S) 1.99959 -4.90798 3 Al 1 S Val( 3S) 0.62444 -0.22495 4 Al 1 S Ryd( 4S) 0.00131 0.15839 5 Al 1 S Ryd( 5S) 0.00001 1.99624 6 Al 1 px Cor( 2p) 1.99993 -2.79631 7 Al 1 px Val( 3p) 0.32329 -0.05375 8 Al 1 px Ryd( 4p) 0.00476 0.17356 9 Al 1 py Cor( 2p) 1.99997 -2.79343 10 Al 1 py Val( 3p) 0.33277 -0.02440 11 Al 1 py Ryd( 4p) 0.00769 0.18027 12 Al 1 pz Cor( 2p) 1.99993 -2.79832 13 Al 1 pz Val( 3p) 0.31958 -0.06964 14 Al 1 pz Ryd( 4p) 0.00418 0.14022 15 Al 1 dxy Ryd( 3d) 0.01411 0.54189 16 Al 1 dxz Ryd( 3d) 0.01117 0.49047 17 Al 1 dyz Ryd( 3d) 0.00899 0.41865 18 Al 1 dx2y2 Ryd( 3d) 0.01505 0.47746 19 Al 1 dz2 Ryd( 3d) 0.00500 0.47654 20 Al 2 S Cor( 1S) 2.00000 -55.47151 21 Al 2 S Cor( 2S) 1.99959 -4.90798 22 Al 2 S Val( 3S) 0.62444 -0.22497 23 Al 2 S Ryd( 4S) 0.00130 0.15840 24 Al 2 S Ryd( 5S) 0.00001 1.99622 25 Al 2 px Cor( 2p) 1.99993 -2.79633 26 Al 2 px Val( 3p) 0.32328 -0.05379 27 Al 2 px Ryd( 4p) 0.00476 0.17354 28 Al 2 py Cor( 2p) 1.99997 -2.79344 29 Al 2 py Val( 3p) 0.33277 -0.02438 30 Al 2 py Ryd( 4p) 0.00769 0.18027 31 Al 2 pz Cor( 2p) 1.99993 -2.79833 32 Al 2 pz Val( 3p) 0.31957 -0.06965 33 Al 2 pz Ryd( 4p) 0.00418 0.14021 34 Al 2 dxy Ryd( 3d) 0.01411 0.54182 35 Al 2 dxz Ryd( 3d) 0.01117 0.49045 36 Al 2 dyz Ryd( 3d) 0.00899 0.41864 37 Al 2 dx2y2 Ryd( 3d) 0.01505 0.47751 38 Al 2 dz2 Ryd( 3d) 0.00500 0.47652 39 Br 3 S Cor( 1S) 2.00000 -476.58804 40 Br 3 S Cor( 2S) 1.99992 -68.16229 41 Br 3 S Cor( 3S) 1.99979 -8.37793 42 Br 3 S Val( 4S) 1.86523 -1.17399 43 Br 3 S Ryd( 5S) 0.00062 2.50822 44 Br 3 S Ryd( 6S) 0.00009 18.74906 45 Br 3 S Ryd( 8S) 0.00000 44.01496 46 Br 3 S Ryd( 7S) 0.00000 21.89617 47 Br 3 px Cor( 2p) 1.99999 -54.68431 48 Br 3 px Cor( 3p) 1.99990 -8.36639 49 Br 3 px Val( 4p) 1.71617 -0.37501 50 Br 3 px Ryd( 5p) 0.00013 0.70244 51 Br 3 py Cor( 2p) 2.00000 -54.68211 52 Br 3 py Cor( 3p) 1.99998 -8.36172 53 Br 3 py Val( 4p) 1.94210 -0.36135 54 Br 3 py Ryd( 5p) 0.00006 0.55922 55 Br 3 pz Cor( 2p) 1.99999 -54.68366 56 Br 3 pz Cor( 3p) 1.99995 -8.36592 57 Br 3 pz Val( 4p) 1.80073 -0.38508 58 Br 3 pz Ryd( 5p) 0.00016 0.87444 59 Br 3 dxy Cor( 3d) 1.99999 -2.71244 60 Br 3 dxy Ryd( 4d) 0.00042 0.47025 61 Br 3 dxz Cor( 3d) 1.99993 -2.71650 62 Br 3 dxz Ryd( 4d) 0.00439 0.74121 63 Br 3 dyz Cor( 3d) 1.99999 -2.71182 64 Br 3 dyz Ryd( 4d) 0.00270 0.46193 65 Br 3 dx2y2 Cor( 3d) 1.99998 -2.71248 66 Br 3 dx2y2 Ryd( 4d) 0.00065 0.53680 67 Br 3 dz2 Cor( 3d) 1.99998 -2.71469 68 Br 3 dz2 Ryd( 4d) 0.00348 0.54074 69 Br 4 S Cor( 1S) 2.00000 -476.58803 70 Br 4 S Cor( 2S) 1.99992 -68.16227 71 Br 4 S Cor( 3S) 1.99979 -8.37792 72 Br 4 S Val( 4S) 1.86527 -1.17394 73 Br 4 S Ryd( 5S) 0.00062 2.50768 74 Br 4 S Ryd( 6S) 0.00009 18.75379 75 Br 4 S Ryd( 8S) 0.00000 44.01056 76 Br 4 S Ryd( 7S) 0.00000 21.89563 77 Br 4 px Cor( 2p) 1.99999 -54.68363 78 Br 4 px Cor( 3p) 1.99990 -8.36702 79 Br 4 px Val( 4p) 1.71619 -0.37498 80 Br 4 px Ryd( 5p) 0.00013 0.70245 81 Br 4 py Cor( 2p) 2.00000 -54.68143 82 Br 4 py Cor( 3p) 1.99998 -8.36236 83 Br 4 py Val( 4p) 1.94212 -0.36133 84 Br 4 py Ryd( 5p) 0.00006 0.55922 85 Br 4 pz Cor( 2p) 1.99999 -54.68298 86 Br 4 pz Cor( 3p) 1.99995 -8.36656 87 Br 4 pz Val( 4p) 1.80071 -0.38504 88 Br 4 pz Ryd( 5p) 0.00016 0.87452 89 Br 4 dxy Cor( 3d) 1.99999 -2.71241 90 Br 4 dxy Ryd( 4d) 0.00042 0.47024 91 Br 4 dxz Cor( 3d) 1.99993 -2.71648 92 Br 4 dxz Ryd( 4d) 0.00439 0.74110 93 Br 4 dyz Cor( 3d) 1.99999 -2.71180 94 Br 4 dyz Ryd( 4d) 0.00270 0.46193 95 Br 4 dx2y2 Cor( 3d) 1.99998 -2.71245 96 Br 4 dx2y2 Ryd( 4d) 0.00065 0.53675 97 Br 4 dz2 Cor( 3d) 1.99998 -2.71466 98 Br 4 dz2 Ryd( 4d) 0.00348 0.54073 99 Cl 5 S Cor( 1S) 2.00000 -100.48615 100 Cl 5 S Cor( 2S) 1.99978 -10.18448 101 Cl 5 S Val( 3S) 1.88727 -1.09000 102 Cl 5 S Ryd( 4S) 0.00015 0.71725 103 Cl 5 S Ryd( 5S) 0.00001 4.24996 104 Cl 5 px Cor( 2p) 1.99997 -7.22203 105 Cl 5 px Val( 3p) 1.88238 -0.34542 106 Cl 5 px Ryd( 4p) 0.00044 0.57000 107 Cl 5 py Cor( 2p) 1.99995 -7.22414 108 Cl 5 py Val( 3p) 1.79386 -0.36287 109 Cl 5 py Ryd( 4p) 0.00104 0.50336 110 Cl 5 pz Cor( 2p) 1.99999 -7.22114 111 Cl 5 pz Val( 3p) 1.92496 -0.33846 112 Cl 5 pz Ryd( 4p) 0.00031 0.52536 113 Cl 5 dxy Ryd( 3d) 0.00216 0.99697 114 Cl 5 dxz Ryd( 3d) 0.00034 0.86619 115 Cl 5 dyz Ryd( 3d) 0.00092 0.88414 116 Cl 5 dx2y2 Ryd( 3d) 0.00159 0.93195 117 Cl 5 dz2 Ryd( 3d) 0.00080 0.91546 118 Cl 6 S Cor( 1S) 2.00000 -100.48614 119 Cl 6 S Cor( 2S) 1.99978 -10.18449 120 Cl 6 S Val( 3S) 1.88727 -1.09000 121 Cl 6 S Ryd( 4S) 0.00015 0.71724 122 Cl 6 S Ryd( 5S) 0.00001 4.24997 123 Cl 6 px Cor( 2p) 1.99997 -7.22203 124 Cl 6 px Val( 3p) 1.88243 -0.34541 125 Cl 6 px Ryd( 4p) 0.00044 0.57001 126 Cl 6 py Cor( 2p) 1.99995 -7.22414 127 Cl 6 py Val( 3p) 1.79381 -0.36288 128 Cl 6 py Ryd( 4p) 0.00105 0.50335 129 Cl 6 pz Cor( 2p) 1.99999 -7.22114 130 Cl 6 pz Val( 3p) 1.92496 -0.33846 131 Cl 6 pz Ryd( 4p) 0.00031 0.52537 132 Cl 6 dxy Ryd( 3d) 0.00216 0.99690 133 Cl 6 dxz Ryd( 3d) 0.00034 0.86618 134 Cl 6 dyz Ryd( 3d) 0.00092 0.88415 135 Cl 6 dx2y2 Ryd( 3d) 0.00159 0.93203 136 Cl 6 dz2 Ryd( 3d) 0.00080 0.91546 137 Cl 7 S Cor( 1S) 2.00000 -100.48616 138 Cl 7 S Cor( 2S) 1.99978 -10.18452 139 Cl 7 S Val( 3S) 1.88727 -1.09003 140 Cl 7 S Ryd( 4S) 0.00015 0.71724 141 Cl 7 S Ryd( 5S) 0.00001 4.24995 142 Cl 7 px Cor( 2p) 1.99997 -7.22206 143 Cl 7 px Val( 3p) 1.88242 -0.34544 144 Cl 7 px Ryd( 4p) 0.00044 0.56998 145 Cl 7 py Cor( 2p) 1.99995 -7.22417 146 Cl 7 py Val( 3p) 1.79380 -0.36291 147 Cl 7 py Ryd( 4p) 0.00105 0.50333 148 Cl 7 pz Cor( 2p) 1.99999 -7.22116 149 Cl 7 pz Val( 3p) 1.92496 -0.33849 150 Cl 7 pz Ryd( 4p) 0.00031 0.52532 151 Cl 7 dxy Ryd( 3d) 0.00216 0.99691 152 Cl 7 dxz Ryd( 3d) 0.00034 0.86616 153 Cl 7 dyz Ryd( 3d) 0.00092 0.88412 154 Cl 7 dx2y2 Ryd( 3d) 0.00159 0.93197 155 Cl 7 dz2 Ryd( 3d) 0.00080 0.91543 156 Cl 8 S Cor( 1S) 2.00000 -100.48615 157 Cl 8 S Cor( 2S) 1.99978 -10.18452 158 Cl 8 S Val( 3S) 1.88728 -1.09002 159 Cl 8 S Ryd( 4S) 0.00015 0.71723 160 Cl 8 S Ryd( 5S) 0.00001 4.24999 161 Cl 8 px Cor( 2p) 1.99997 -7.22205 162 Cl 8 px Val( 3p) 1.88251 -0.34542 163 Cl 8 px Ryd( 4p) 0.00044 0.56999 164 Cl 8 py Cor( 2p) 1.99995 -7.22416 165 Cl 8 py Val( 3p) 1.79371 -0.36291 166 Cl 8 py Ryd( 4p) 0.00105 0.50332 167 Cl 8 pz Cor( 2p) 1.99999 -7.22116 168 Cl 8 pz Val( 3p) 1.92497 -0.33848 169 Cl 8 pz Ryd( 4p) 0.00031 0.52531 170 Cl 8 dxy Ryd( 3d) 0.00216 0.99680 171 Cl 8 dxz Ryd( 3d) 0.00034 0.86616 172 Cl 8 dyz Ryd( 3d) 0.00092 0.88414 173 Cl 8 dx2y2 Ryd( 3d) 0.00159 0.93209 174 Cl 8 dz2 Ryd( 3d) 0.00080 0.91544 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 1.32822 9.99942 1.60009 0.07227 11.67178 Al 2 1.32825 9.99942 1.60006 0.07227 11.67175 Br 3 -0.33634 27.99939 7.32423 0.01271 35.33634 Br 4 -0.33639 27.99939 7.32428 0.01271 35.33639 Cl 5 -0.49595 9.99970 7.48848 0.00777 17.49595 Cl 6 -0.49594 9.99970 7.48848 0.00777 17.49594 Cl 7 -0.49592 9.99970 7.48845 0.00777 17.49592 Cl 8 -0.49593 9.99970 7.48846 0.00777 17.49593 ======================================================================= * Total * 0.00000 115.99641 47.80254 0.20104 164.00000 Natural Population -------------------------------------------------------- Core 115.99641 ( 99.9969% of 116) Valence 47.80254 ( 99.5886% of 48) Natural Minimal Basis 163.79896 ( 99.8774% of 164) Natural Rydberg Basis 0.20104 ( 0.1226% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.62)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.62)3p( 0.98)3d( 0.05)4p( 0.02) Br 3 [core]4S( 1.87)4p( 5.46)4d( 0.01) Br 4 [core]4S( 1.87)4p( 5.46)4d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 7 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 8 [core]3S( 1.89)3p( 5.60)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.98512 1.01488 58 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 115.99640 ( 99.997% of 116) Valence Lewis 46.98873 ( 97.893% of 48) ================== ============================ Total Lewis 162.98512 ( 99.381% of 164) ----------------------------------------------------- Valence non-Lewis 0.83477 ( 0.509% of 164) Rydberg non-Lewis 0.18010 ( 0.110% of 164) ================== ============================ Total non-Lewis 1.01488 ( 0.619% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96376) BD ( 1)Al 1 -Br 3 ( 14.12%) 0.3758*Al 1 s( 20.28%)p 3.80( 76.98%)d 0.14( 2.74%) 0.0000 -0.0008 0.4497 0.0239 0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0017 0.0001 -0.0002 -0.6927 -0.0416 -0.0003 0.1361 -0.0004 0.0819 0.0466 ( 85.88%) 0.9267*Br 3 s( 19.84%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4453 0.0088 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.7061 -0.0008 0.0000 0.0000 -0.0014 0.0000 0.0000 0.0001 0.5487 0.0041 0.0000 -0.0001 0.0000 0.0353 0.0000 -0.0001 0.0000 0.0109 -0.0001 0.0258 2. (1.96378) BD ( 1)Al 1 -Br 4 ( 14.13%) 0.3759*Al 1 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 -0.0008 0.4498 0.0239 0.0017 0.0002 -0.5367 -0.0154 0.0000 -0.0019 -0.0001 0.0002 0.6926 0.0416 0.0004 -0.1361 -0.0005 0.0820 0.0465 ( 85.87%) 0.9266*Br 4 s( 19.83%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4453 0.0088 -0.0022 -0.0002 0.0000 0.0000 0.0000 0.7063 -0.0008 0.0000 0.0000 0.0016 0.0000 0.0000 -0.0001 -0.5484 -0.0041 0.0000 0.0001 0.0000 -0.0353 0.0000 -0.0002 0.0000 0.0110 -0.0001 0.0257 3. (1.97665) BD ( 1)Al 1 -Cl 5 ( 17.14%) 0.4140*Al 1 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 0.4368 0.0251 0.0000 -0.6953 -0.0441 0.0000 -0.0019 -0.0001 -0.1208 -0.0003 0.0006 -0.0827 -0.0680 ( 82.86%) 0.9103*Cl 5 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 -0.4304 0.0096 0.0000 0.7231 -0.0227 0.0000 0.0021 -0.0001 -0.0323 -0.0001 0.0002 -0.0176 -0.0208 4. (1.97665) BD ( 1)Al 1 -Cl 6 ( 17.14%) 0.4140*Al 1 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 0.4365 0.0251 0.0000 0.6954 0.0441 0.0000 0.0018 0.0001 0.1207 0.0003 0.0005 -0.0828 -0.0680 ( 82.86%) 0.9103*Cl 6 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 -0.4302 0.0096 0.0000 -0.7232 0.0227 0.0000 -0.0016 0.0001 0.0323 0.0001 0.0001 -0.0176 -0.0208 5. (1.96378) BD ( 1)Al 2 -Br 3 ( 14.13%) 0.3759*Al 2 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 0.0008 -0.4498 -0.0239 -0.0017 0.0002 -0.5368 -0.0154 0.0000 -0.0017 -0.0001 0.0002 0.6925 0.0416 -0.0003 0.1361 0.0004 -0.0820 -0.0465 ( 85.87%) 0.9267*Br 3 s( 19.84%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4453 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.7064 -0.0008 0.0000 0.0000 0.0014 0.0000 0.0000 -0.0001 -0.5483 -0.0041 0.0000 -0.0001 0.0000 0.0353 0.0000 0.0001 0.0000 -0.0110 0.0001 -0.0257 6. (1.96376) BD ( 1)Al 2 -Br 4 ( 14.12%) 0.3758*Al 2 s( 20.28%)p 3.80( 76.98%)d 0.14( 2.74%) 0.0000 0.0008 -0.4496 -0.0239 -0.0017 0.0002 -0.5366 -0.0154 0.0000 0.0020 0.0001 -0.0002 -0.6928 -0.0416 0.0004 -0.1361 0.0005 -0.0819 -0.0466 ( 85.88%) 0.9267*Br 4 s( 19.83%)p 4.03( 79.97%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4452 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.7061 -0.0008 0.0000 0.0000 -0.0016 0.0000 0.0000 0.0001 0.5487 0.0041 0.0000 0.0001 0.0000 -0.0353 0.0000 0.0002 0.0000 -0.0109 0.0001 -0.0258 7. (1.97664) BD ( 1)Al 2 -Cl 7 ( 17.14%) 0.4140*Al 2 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 -0.4368 -0.0251 0.0000 -0.6952 -0.0441 0.0000 -0.0019 -0.0001 0.1207 0.0003 0.0005 -0.0827 -0.0680 ( 82.86%) 0.9103*Cl 7 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 0.4302 -0.0096 0.0000 0.7232 -0.0227 0.0000 0.0017 -0.0001 0.0323 0.0001 0.0001 -0.0176 -0.0208 8. (1.97664) BD ( 1)Al 2 -Cl 8 ( 17.14%) 0.4140*Al 2 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 -0.4365 -0.0251 0.0000 0.6954 0.0441 0.0000 0.0019 0.0001 -0.1207 -0.0003 0.0006 -0.0828 -0.0680 ( 82.86%) 0.9103*Cl 8 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 0.4298 -0.0096 0.0000 -0.7234 0.0227 0.0000 -0.0021 0.0001 -0.0323 -0.0001 0.0002 -0.0177 -0.0208 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99959) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 11. (1.99993) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99992) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99959) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 16. (1.99993) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99997) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99992) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99999) CR ( 4)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99990) CR ( 5)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 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 24. (2.00000) CR ( 6)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99998) CR ( 7)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99999) CR ( 8)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99995) CR ( 9)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99999) CR (10)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99993) CR (11)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99999) CR (12)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99998) CR (13)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 32. (1.99998) CR (14)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 33. (2.00000) CR ( 1)Br 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99992) CR ( 2)Br 4 s(100.00%) 0.0000 1.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99999) CR ( 4)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99990) CR ( 5)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 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 38. (2.00000) CR ( 6)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99998) CR ( 7)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99999) CR ( 8)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99995) CR ( 9)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.99999) CR (10)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99993) CR (11)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (1.99999) CR (12)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (1.99998) CR (13)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 46. (1.99998) CR (14)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 47. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.99978) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.99997) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.99995) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (1.99978) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99997) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (1.99995) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (1.99999) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (2.00000) CR ( 1)Cl 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (1.99978) CR ( 2)Cl 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. (1.99997) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. (1.99995) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. (1.99999) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. (2.00000) CR ( 1)Cl 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99978) CR ( 2)Cl 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99997) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. (1.99995) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. (1.99999) CR ( 5)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. (1.98127) LP ( 1)Br 3 s( 60.33%)p 0.66( 39.62%)d 0.00( 0.05%) 0.0000 -0.0001 0.0001 0.7767 -0.0083 0.0018 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0017 0.0000 0.0000 0.0001 -0.6295 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0040 0.0000 -0.0211 68. (1.94462) LP ( 2)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 0.0001 0.9993 -0.0042 0.0000 0.0000 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0358 0.0000 0.0001 0.0000 0.0002 69. (1.98128) LP ( 1)Br 4 s( 60.34%)p 0.66( 39.61%)d 0.00( 0.05%) 0.0000 -0.0001 0.0001 0.7767 -0.0083 0.0018 0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0018 0.0000 0.0000 -0.0001 0.6294 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0040 0.0000 -0.0211 70. (1.94464) LP ( 2)Br 4 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 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 0.0001 0.9993 -0.0042 0.0000 0.0000 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0358 0.0000 -0.0001 0.0000 -0.0002 71. (1.98375) LP ( 1)Cl 5 s( 70.97%)p 0.41( 29.01%)d 0.00( 0.02%) 0.0000 -0.0004 0.8424 0.0004 0.0012 0.0001 0.2499 -0.0039 -0.0002 -0.4771 0.0075 0.0000 -0.0013 0.0000 0.0093 0.0000 0.0000 0.0058 0.0065 72. (1.93370) LP ( 2)Cl 5 s( 0.06%)p99.99( 99.88%)d 0.98( 0.06%) 0.0000 0.0000 0.0247 -0.0004 0.0003 0.0000 0.8667 0.0093 0.0000 0.4975 0.0050 0.0000 0.0004 0.0000 0.0114 0.0000 0.0000 -0.0215 0.0004 73. (1.92637) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0024 0.0000 0.0000 0.9996 0.0116 0.0000 -0.0123 0.0211 0.0000 0.0001 74. (1.98375) LP ( 1)Cl 6 s( 70.97%)p 0.41( 29.01%)d 0.00( 0.02%) 0.0000 -0.0004 0.8424 0.0004 0.0012 0.0001 0.2498 -0.0039 0.0002 0.4772 -0.0075 0.0000 0.0012 0.0000 -0.0093 0.0000 0.0000 0.0058 0.0065 75. (1.93370) LP ( 2)Cl 6 s( 0.06%)p99.99( 99.88%)d 0.97( 0.06%) 0.0000 0.0000 0.0247 -0.0004 0.0003 0.0000 0.8668 0.0093 0.0000 -0.4973 -0.0050 0.0000 -0.0008 0.0000 -0.0114 0.0000 0.0000 -0.0215 0.0004 76. (1.92637) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0021 0.0000 0.0000 -0.9996 -0.0116 0.0000 0.0123 0.0211 0.0000 0.0001 77. (1.98375) LP ( 1)Cl 7 s( 70.97%)p 0.41( 29.01%)d 0.00( 0.02%) 0.0000 -0.0004 0.8424 0.0004 0.0012 -0.0001 -0.2500 0.0039 -0.0002 -0.4770 0.0075 0.0000 -0.0012 0.0000 -0.0093 0.0000 0.0000 0.0058 0.0065 78. (1.93369) LP ( 2)Cl 7 s( 0.06%)p99.99( 99.88%)d 0.99( 0.06%) 0.0000 0.0000 0.0245 -0.0004 0.0003 0.0000 -0.8668 -0.0093 0.0000 0.4974 0.0050 0.0000 0.0017 0.0000 -0.0114 0.0000 0.0001 -0.0215 0.0004 79. (1.92637) LP ( 3)Cl 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0027 0.0000 0.0000 0.9996 0.0116 0.0000 0.0123 0.0211 0.0001 0.0001 80. (1.98375) LP ( 1)Cl 8 s( 70.97%)p 0.41( 29.01%)d 0.00( 0.02%) 0.0000 -0.0004 0.8424 0.0004 0.0012 -0.0001 -0.2498 0.0039 0.0002 0.4771 -0.0075 0.0000 0.0013 0.0000 0.0093 0.0000 0.0000 0.0058 0.0065 81. (1.93369) LP ( 2)Cl 8 s( 0.06%)p99.99( 99.88%)d 0.99( 0.06%) 0.0000 0.0000 0.0244 -0.0004 0.0003 0.0000 -0.8670 -0.0093 0.0000 -0.4970 -0.0050 0.0000 -0.0004 0.0000 0.0114 0.0000 0.0000 -0.0215 0.0004 82. (1.92637) 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 0.0009 0.0000 0.0000 -0.0024 0.0000 0.0000 0.9996 0.0116 0.0000 0.0123 -0.0211 0.0000 -0.0001 83. (0.02418) RY*( 1)Al 1 s( 0.48%)p34.29( 16.56%)d99.99( 82.95%) 0.0000 0.0000 0.0298 0.0627 0.0027 0.0000 0.1954 -0.3570 0.0000 0.0001 -0.0002 0.0000 -0.0001 0.0003 0.0001 -0.0005 -0.0036 0.8599 0.3000 84. (0.02085) RY*( 2)Al 1 s( 0.00%)p 1.00( 31.01%)d 2.22( 68.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0000 -0.1777 0.5278 0.0000 -0.0011 0.0026 0.8306 -0.0006 -0.0004 -0.0001 0.0000 85. (0.02018) RY*( 3)Al 1 s( 0.00%)p 1.00( 19.31%)d 4.18( 80.69%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 -0.0002 0.0000 -0.0011 0.0028 0.0000 0.2000 -0.3913 0.0002 0.8983 0.0002 0.0006 0.0002 86. (0.00899) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0002 1.0000 0.0027 0.0045 87. (0.00373) RY*( 5)Al 1 s( 10.17%)p 3.27( 33.21%)d 5.57( 56.62%) 0.0000 0.0000 0.0181 0.3181 0.0118 0.0000 0.0244 -0.5757 0.0000 -0.0003 -0.0071 0.0000 0.0000 0.0006 0.0043 0.0003 -0.0014 -0.4727 0.5854 88. (0.00371) RY*( 6)Al 1 s( 0.00%)p 1.00( 71.90%)d 0.39( 28.10%) 0.0000 0.0000 0.0002 0.0026 0.0001 0.0000 0.0002 -0.0050 0.0000 0.0383 0.8470 0.0000 0.0001 0.0020 -0.5301 -0.0016 0.0003 -0.0037 0.0048 89. (0.00216) RY*( 7)Al 1 s( 0.00%)p 1.00( 84.39%)d 0.18( 15.61%) 0.0000 0.0000 0.0001 0.0002 0.0001 0.0000 0.0003 0.0034 0.0000 0.0000 0.0021 0.0000 -0.0225 -0.9184 0.0012 -0.3951 -0.0001 -0.0001 0.0043 90. (0.00197) RY*( 8)Al 1 s( 0.09%)p99.99( 50.24%)d99.99( 49.67%) 0.0000 0.0000 0.0141 0.0245 0.0101 0.0000 0.0586 0.7064 0.0000 0.0000 0.0002 0.0000 0.0002 0.0050 -0.0001 0.0021 -0.0033 0.0320 0.7040 91. (0.00067) RY*( 9)Al 1 s( 89.37%)p 0.05( 4.06%)d 0.07( 6.57%) 0.0000 0.0000 -0.0118 0.9429 -0.0672 0.0000 0.0197 0.2004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0007 0.0938 -0.2386 92. (0.00001) RY*(10)Al 1 s( 99.87%)p 0.00( 0.02%)d 0.00( 0.11%) 93. (0.02418) RY*( 1)Al 2 s( 0.48%)p34.16( 16.56%)d99.99( 82.95%) 0.0000 0.0000 0.0299 0.0628 0.0027 0.0000 -0.1954 0.3570 0.0000 0.0001 -0.0002 0.0000 0.0002 -0.0005 -0.0002 -0.0010 -0.0037 0.8599 0.3001 94. (0.02085) RY*( 2)Al 2 s( 0.00%)p 1.00( 31.01%)d 2.22( 68.99%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 -0.0002 0.0000 0.1777 -0.5278 0.0000 0.0007 -0.0019 0.8306 0.0011 -0.0004 0.0001 -0.0001 95. (0.02017) RY*( 3)Al 2 s( 0.00%)p 1.00( 19.31%)d 4.18( 80.69%) 0.0000 0.0000 0.0001 0.0003 0.0000 0.0000 -0.0002 0.0003 0.0000 0.0008 -0.0018 0.0000 -0.2000 0.3913 -0.0014 0.8983 -0.0002 0.0009 0.0005 96. (0.00899) RY*( 4)Al 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0004 0.0002 1.0000 0.0027 0.0046 97. (0.00373) RY*( 5)Al 2 s( 10.16%)p 3.27( 33.19%)d 5.57( 56.65%) 0.0000 0.0000 0.0181 0.3181 0.0118 0.0000 -0.0244 0.5755 0.0000 -0.0005 -0.0103 0.0000 0.0000 -0.0008 -0.0062 0.0002 -0.0014 -0.4727 0.5856 98. (0.00371) RY*( 6)Al 2 s( 0.00%)p 1.00( 71.89%)d 0.39( 28.10%) 0.0000 0.0000 0.0002 0.0038 0.0001 0.0000 -0.0003 0.0072 0.0000 0.0382 0.8470 0.0000 0.0001 0.0021 0.5301 0.0015 -0.0001 -0.0055 0.0070 99. (0.00216) RY*( 7)Al 2 s( 0.00%)p 1.00( 84.39%)d 0.18( 15.61%) 0.0000 0.0000 0.0001 0.0004 0.0001 0.0000 -0.0003 -0.0030 0.0000 -0.0001 -0.0023 0.0000 0.0225 0.9184 0.0011 -0.3951 0.0001 -0.0002 0.0040 100. (0.00197) RY*( 8)Al 2 s( 0.09%)p99.99( 50.27%)d99.99( 49.64%) 0.0000 0.0000 0.0141 0.0247 0.0101 0.0000 -0.0586 -0.7066 0.0000 0.0000 0.0003 0.0000 -0.0001 -0.0046 0.0000 0.0018 -0.0034 0.0321 0.7038 101. (0.00067) RY*( 9)Al 2 s( 89.37%)p 0.05( 4.05%)d 0.07( 6.58%) 0.0000 0.0000 -0.0118 0.9429 -0.0672 0.0000 -0.0197 -0.2002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0008 0.0937 -0.2388 102. (0.00001) RY*(10)Al 2 s( 99.87%)p 0.00( 0.02%)d 0.00( 0.11%) 103. (0.00050) RY*( 1)Br 3 s( 1.93%)p 0.11( 0.22%)d50.76( 97.85%) 0.0000 0.0000 0.0000 -0.0016 -0.0805 0.1070 -0.0359 -0.0071 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0002 0.0000 0.0000 0.0305 -0.0358 0.0000 0.0002 0.0000 0.0007 0.0000 0.0024 0.0000 0.5585 0.0000 -0.8165 104. (0.00043) RY*( 2)Br 3 s( 0.00%)p 1.00( 17.74%)d 4.64( 82.26%) 0.0000 0.0000 0.0000 0.0000 0.0011 0.0004 0.0001 0.0000 0.0000 0.0000 -0.0458 -0.4187 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0025 0.0000 0.9070 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0009 105. (0.00042) RY*( 3)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0028 0.0000 0.0003 0.0000 0.0000 0.0000 0.0001 106. (0.00034) RY*( 4)Br 3 s( 78.37%)p 0.06( 4.61%)d 0.22( 17.02%) 0.0000 0.0000 0.0000 -0.0065 0.8229 0.3252 0.0251 0.0023 0.0000 0.0000 0.0001 0.0006 0.0000 0.0000 0.0001 0.0006 0.0000 0.0000 -0.0220 -0.2136 0.0000 -0.0001 0.0000 -0.0011 0.0000 -0.0024 0.0000 0.3543 0.0000 0.2113 107. (0.00022) RY*( 5)Br 3 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0355 0.0507 0.0000 0.0000 -0.0001 0.0002 0.0000 -0.0003 0.0000 0.0000 0.0000 0.9981 0.0000 0.0026 0.0000 0.0047 108. (0.00018) RY*( 6)Br 3 s( 12.42%)p 3.75( 46.53%)d 3.31( 41.05%) 0.0000 0.0000 0.0000 0.0108 0.0062 0.3518 -0.0167 -0.0020 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0001 0.0016 0.0000 0.0000 0.0232 -0.6817 0.0000 0.0000 0.0000 0.0001 0.0000 0.0028 0.0000 -0.5621 0.0000 -0.3075 109. (0.00006) RY*( 7)Br 3 s( 0.00%)p 1.00( 82.51%)d 0.21( 17.49%) 110. (0.00002) RY*( 8)Br 3 s( 31.06%)p 0.84( 26.09%)d 1.38( 42.85%) 111. (0.00003) RY*( 9)Br 3 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 112. (0.00001) RY*(10)Br 3 s( 76.48%)p 0.29( 22.52%)d 0.01( 1.00%) 113. (0.00000) RY*(11)Br 3 s( 99.75%)p 0.00( 0.23%)d 0.00( 0.03%) 114. (0.00000) RY*(12)Br 3 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 115. (0.00050) RY*( 1)Br 4 s( 1.93%)p 0.12( 0.22%)d50.75( 97.85%) 0.0000 0.0000 0.0000 -0.0016 -0.0805 0.1071 -0.0359 -0.0071 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0000 -0.0305 0.0359 0.0000 -0.0003 0.0000 -0.0002 0.0000 0.0023 0.0000 0.5585 0.0000 -0.8164 116. (0.00043) RY*( 2)Br 4 s( 0.00%)p 1.00( 17.75%)d 4.63( 82.25%) 0.0000 0.0000 0.0000 0.0000 0.0017 0.0008 0.0001 0.0000 0.0000 0.0000 0.0458 0.4188 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0071 0.0000 0.9069 0.0000 0.0000 0.0000 0.0007 0.0000 0.0002 117. (0.00042) RY*( 3)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0020 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 1.0000 0.0000 0.0069 0.0000 0.0004 0.0000 0.0003 0.0000 -0.0001 118. (0.00034) RY*( 4)Br 4 s( 78.38%)p 0.06( 4.62%)d 0.22( 17.00%) 0.0000 0.0000 0.0000 -0.0065 0.8230 0.3252 0.0251 0.0023 0.0000 0.0000 -0.0001 -0.0010 0.0000 0.0000 -0.0001 -0.0007 0.0000 0.0000 0.0220 0.2138 0.0000 -0.0004 0.0000 -0.0018 0.0000 -0.0019 0.0000 0.3541 0.0000 0.2112 119. (0.00022) RY*( 5)Br 4 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0355 0.0503 0.0000 0.0000 -0.0001 0.0003 0.0000 0.0004 0.0000 0.0001 0.0000 -0.9981 0.0000 -0.0031 0.0000 -0.0049 120. (0.00018) RY*( 6)Br 4 s( 12.42%)p 3.75( 46.54%)d 3.31( 41.05%) 0.0000 0.0000 0.0000 0.0108 0.0058 0.3517 -0.0167 -0.0020 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0001 -0.0021 0.0000 0.0000 -0.0232 0.6818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 0.0000 -0.5621 0.0000 -0.3074 121. (0.00006) RY*( 7)Br 4 s( 0.00%)p 1.00( 82.50%)d 0.21( 17.50%) 122. (0.00002) RY*( 8)Br 4 s( 31.06%)p 0.84( 26.07%)d 1.38( 42.87%) 123. (0.00003) RY*( 9)Br 4 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 124. (0.00001) RY*(10)Br 4 s( 76.48%)p 0.29( 22.53%)d 0.01( 1.00%) 125. (0.00000) RY*(11)Br 4 s( 99.75%)p 0.00( 0.23%)d 0.00( 0.03%) 126. (0.00000) RY*(12)Br 4 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 127. (0.00022) RY*( 1)Cl 5 s( 59.05%)p 0.29( 17.37%)d 0.40( 23.58%) 0.0000 0.0000 0.0008 0.7681 -0.0218 0.0000 0.0100 -0.3909 0.0000 0.0116 0.1436 0.0000 0.0000 0.0000 -0.3249 -0.0009 -0.0012 0.3534 0.0736 128. (0.00014) RY*( 2)Cl 5 s( 6.78%)p 2.74( 18.59%)d11.01( 74.63%) 0.0000 0.0000 -0.0042 0.2593 -0.0238 0.0000 -0.0057 -0.4172 0.0000 -0.0192 -0.1071 0.0000 0.0000 -0.0010 0.1193 0.0005 0.0032 -0.8267 -0.2206 129. (0.00011) RY*( 3)Cl 5 s( 0.00%)p 1.00( 1.37%)d71.93( 98.63%) 0.0000 0.0000 0.0000 0.0006 0.0001 0.0000 -0.0001 0.0003 0.0000 0.0000 0.0015 0.0000 0.0226 0.1149 -0.0002 0.6298 -0.7678 -0.0022 -0.0028 130. (0.00011) RY*( 4)Cl 5 s( 0.96%)p50.14( 47.96%)d53.40( 51.08%) 0.0000 0.0000 0.0118 0.0689 0.0684 0.0000 -0.0311 -0.0922 0.0000 0.0329 0.6849 0.0000 0.0000 0.0012 0.6221 0.0003 0.0004 -0.0270 0.3508 131. (0.00006) RY*( 5)Cl 5 s( 0.00%)p 1.00( 90.92%)d 0.10( 9.08%) 132. (0.00003) RY*( 6)Cl 5 s( 11.93%)p 5.49( 65.50%)d 1.89( 22.57%) 133. (0.00001) RY*( 7)Cl 5 s( 0.00%)p 1.00( 7.76%)d11.88( 92.24%) 134. (0.00001) RY*( 8)Cl 5 s( 22.88%)p 1.66( 38.00%)d 1.71( 39.11%) 135. (0.00000) RY*( 9)Cl 5 s( 96.80%)p 0.03( 2.72%)d 0.01( 0.48%) 136. (0.00000) RY*(10)Cl 5 s( 1.62%)p 6.22( 10.10%)d54.43( 88.28%) 137. (0.00022) RY*( 1)Cl 6 s( 59.05%)p 0.29( 17.35%)d 0.40( 23.60%) 0.0000 0.0000 0.0008 0.7682 -0.0218 0.0000 0.0100 -0.3906 0.0000 -0.0116 -0.1438 0.0000 0.0000 -0.0004 0.3251 0.0008 -0.0012 0.3533 0.0736 138. (0.00014) RY*( 2)Cl 6 s( 6.79%)p 2.74( 18.59%)d10.98( 74.62%) 0.0000 0.0000 -0.0042 0.2595 -0.0238 0.0000 -0.0057 -0.4172 0.0000 0.0192 0.1068 0.0000 0.0000 -0.0005 -0.1197 -0.0008 0.0022 -0.8266 -0.2206 139. (0.00011) RY*( 3)Cl 6 s( 0.00%)p 1.00( 1.37%)d71.90( 98.63%) 0.0000 0.0000 0.0000 0.0007 -0.0002 0.0000 0.0001 0.0007 0.0000 0.0000 0.0013 0.0000 0.0226 0.1149 -0.0003 0.6296 0.7680 0.0009 0.0022 140. (0.00011) RY*( 4)Cl 6 s( 0.96%)p50.16( 47.95%)d53.43( 51.09%) 0.0000 0.0000 0.0118 0.0688 0.0684 0.0000 -0.0311 -0.0919 0.0000 -0.0329 -0.6849 0.0000 0.0000 -0.0023 -0.6222 0.0001 0.0003 -0.0266 0.3508 141. (0.00006) RY*( 5)Cl 6 s( 0.00%)p 1.00( 90.93%)d 0.10( 9.07%) 142. (0.00003) RY*( 6)Cl 6 s( 11.93%)p 5.49( 65.52%)d 1.89( 22.55%) 143. (0.00001) RY*( 7)Cl 6 s( 0.00%)p 1.00( 7.76%)d11.89( 92.24%) 144. (0.00001) RY*( 8)Cl 6 s( 22.87%)p 1.66( 38.01%)d 1.71( 39.12%) 145. (0.00000) RY*( 9)Cl 6 s( 96.80%)p 0.03( 2.72%)d 0.01( 0.48%) 146. (0.00000) RY*(10)Cl 6 s( 1.62%)p 6.23( 10.10%)d54.52( 88.29%) 147. (0.00022) RY*( 1)Cl 7 s( 59.06%)p 0.29( 17.35%)d 0.40( 23.58%) 0.0000 0.0000 0.0008 0.7682 -0.0218 0.0000 -0.0100 0.3908 0.0000 0.0116 0.1435 0.0000 0.0000 0.0004 0.3250 0.0008 -0.0013 0.3532 0.0736 148. (0.00014) RY*( 2)Cl 7 s( 6.78%)p 2.74( 18.56%)d11.00( 74.65%) 0.0000 0.0000 -0.0041 0.2593 -0.0237 0.0000 0.0057 0.4174 0.0000 -0.0191 -0.1051 0.0000 0.0000 0.0003 -0.1208 -0.0007 0.0025 -0.8268 -0.2199 149. (0.00011) RY*( 3)Cl 7 s( 0.00%)p 1.00( 1.37%)d71.81( 98.63%) 0.0000 0.0000 0.0000 0.0006 -0.0002 0.0000 -0.0001 -0.0006 0.0000 0.0000 -0.0013 0.0000 -0.0226 -0.1150 -0.0002 0.6298 0.7678 0.0012 0.0024 150. (0.00011) RY*( 4)Cl 7 s( 0.95%)p50.50( 47.99%)d53.74( 51.06%) 0.0000 0.0000 0.0118 0.0684 0.0685 0.0000 0.0311 0.0910 0.0000 0.0329 0.6852 0.0000 0.0000 0.0019 -0.6218 0.0000 0.0003 -0.0248 0.3513 151. (0.00006) RY*( 5)Cl 7 s( 0.00%)p 1.00( 90.93%)d 0.10( 9.07%) 152. (0.00003) RY*( 6)Cl 7 s( 11.91%)p 5.50( 65.51%)d 1.90( 22.58%) 153. (0.00001) RY*( 7)Cl 7 s( 0.00%)p 1.00( 7.76%)d11.89( 92.24%) 154. (0.00001) RY*( 8)Cl 7 s( 22.89%)p 1.66( 38.02%)d 1.71( 39.09%) 155. (0.00000) RY*( 9)Cl 7 s( 96.80%)p 0.03( 2.72%)d 0.00( 0.48%) 156. (0.00000) RY*(10)Cl 7 s( 1.62%)p 6.23( 10.09%)d54.54( 88.29%) 157. (0.00022) RY*( 1)Cl 8 s( 59.09%)p 0.29( 17.32%)d 0.40( 23.59%) 0.0000 0.0000 0.0008 0.7684 -0.0218 0.0000 -0.0101 0.3903 0.0000 -0.0116 -0.1436 0.0000 0.0000 -0.0002 -0.3254 -0.0010 -0.0012 0.3529 0.0735 158. (0.00014) RY*( 2)Cl 8 s( 6.80%)p 2.73( 18.55%)d10.98( 74.66%) 0.0000 0.0000 -0.0041 0.2596 -0.0236 0.0000 0.0058 0.4173 0.0000 0.0191 0.1045 0.0000 0.0001 0.0008 0.1218 0.0002 0.0036 -0.8267 -0.2198 159. (0.00011) RY*( 3)Cl 8 s( 0.00%)p 1.00( 1.38%)d71.42( 98.62%) 0.0000 0.0000 0.0000 0.0007 0.0001 0.0000 0.0001 -0.0001 0.0000 0.0000 -0.0015 0.0000 -0.0226 -0.1153 -0.0002 0.6295 -0.7681 -0.0026 -0.0029 160. (0.00011) RY*( 4)Cl 8 s( 0.95%)p50.58( 48.00%)d53.79( 51.05%) 0.0000 0.0000 0.0118 0.0683 0.0685 0.0000 0.0311 0.0907 0.0000 -0.0329 -0.6854 0.0000 0.0000 -0.0014 0.6217 0.0002 0.0004 -0.0238 0.3514 161. (0.00006) RY*( 5)Cl 8 s( 0.00%)p 1.00( 90.92%)d 0.10( 9.08%) 162. (0.00003) RY*( 6)Cl 8 s( 11.89%)p 5.51( 65.55%)d 1.90( 22.56%) 163. (0.00001) RY*( 7)Cl 8 s( 0.00%)p 1.00( 7.76%)d11.89( 92.24%) 164. (0.00001) RY*( 8)Cl 8 s( 22.87%)p 1.66( 38.02%)d 1.71( 39.11%) 165. (0.00000) RY*( 9)Cl 8 s( 96.80%)p 0.03( 2.72%)d 0.00( 0.48%) 166. (0.00000) RY*(10)Cl 8 s( 1.61%)p 6.25( 10.09%)d54.72( 88.30%) 167. (0.12809) BD*( 1)Al 1 -Br 3 ( 85.88%) 0.9267*Al 1 s( 20.28%)p 3.80( 76.98%)d 0.14( 2.74%) 0.0000 -0.0008 0.4497 0.0239 0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0017 0.0001 -0.0002 -0.6927 -0.0416 -0.0003 0.1361 -0.0004 0.0819 0.0466 ( 14.12%) -0.3758*Br 3 s( 19.84%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4453 0.0088 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.7061 -0.0008 0.0000 0.0000 -0.0014 0.0000 0.0000 0.0001 0.5487 0.0041 0.0000 -0.0001 0.0000 0.0353 0.0000 -0.0001 0.0000 0.0109 -0.0001 0.0258 168. (0.12804) BD*( 1)Al 1 -Br 4 ( 85.87%) 0.9266*Al 1 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 -0.0008 0.4498 0.0239 0.0017 0.0002 -0.5367 -0.0154 0.0000 -0.0019 -0.0001 0.0002 0.6926 0.0416 0.0004 -0.1361 -0.0005 0.0820 0.0465 ( 14.13%) -0.3759*Br 4 s( 19.83%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4453 0.0088 -0.0022 -0.0002 0.0000 0.0000 0.0000 0.7063 -0.0008 0.0000 0.0000 0.0016 0.0000 0.0000 -0.0001 -0.5484 -0.0041 0.0000 0.0001 0.0000 -0.0353 0.0000 -0.0002 0.0000 0.0110 -0.0001 0.0257 169. (0.08063) BD*( 1)Al 1 -Cl 5 ( 82.86%) 0.9103*Al 1 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 0.4368 0.0251 0.0000 -0.6953 -0.0441 0.0000 -0.0019 -0.0001 -0.1208 -0.0003 0.0006 -0.0827 -0.0680 ( 17.14%) -0.4140*Cl 5 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 -0.4304 0.0096 0.0000 0.7231 -0.0227 0.0000 0.0021 -0.0001 -0.0323 -0.0001 0.0002 -0.0176 -0.0208 170. (0.08063) BD*( 1)Al 1 -Cl 6 ( 82.86%) 0.9103*Al 1 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 0.4365 0.0251 0.0000 0.6954 0.0441 0.0000 0.0018 0.0001 0.1207 0.0003 0.0005 -0.0828 -0.0680 ( 17.14%) -0.4140*Cl 6 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 -0.4302 0.0096 0.0000 -0.7232 0.0227 0.0000 -0.0016 0.0001 0.0323 0.0001 0.0001 -0.0176 -0.0208 171. (0.12802) BD*( 1)Al 2 -Br 3 ( 85.87%) 0.9267*Al 2 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 0.0008 -0.4498 -0.0239 -0.0017 0.0002 -0.5368 -0.0154 0.0000 -0.0017 -0.0001 0.0002 0.6925 0.0416 -0.0003 0.1361 0.0004 -0.0820 -0.0465 ( 14.13%) -0.3759*Br 3 s( 19.84%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4453 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.7064 -0.0008 0.0000 0.0000 0.0014 0.0000 0.0000 -0.0001 -0.5483 -0.0041 0.0000 -0.0001 0.0000 0.0353 0.0000 0.0001 0.0000 -0.0110 0.0001 -0.0257 172. (0.12811) BD*( 1)Al 2 -Br 4 ( 85.88%) 0.9267*Al 2 s( 20.28%)p 3.80( 76.98%)d 0.14( 2.74%) 0.0000 0.0008 -0.4496 -0.0239 -0.0017 0.0002 -0.5366 -0.0154 0.0000 0.0020 0.0001 -0.0002 -0.6928 -0.0416 0.0004 -0.1361 0.0005 -0.0819 -0.0466 ( 14.12%) -0.3758*Br 4 s( 19.83%)p 4.03( 79.97%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4452 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.7061 -0.0008 0.0000 0.0000 -0.0016 0.0000 0.0000 0.0001 0.5487 0.0041 0.0000 0.0001 0.0000 -0.0353 0.0000 0.0002 0.0000 -0.0109 0.0001 -0.0258 173. (0.08062) BD*( 1)Al 2 -Cl 7 ( 82.86%) 0.9103*Al 2 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 -0.4368 -0.0251 0.0000 -0.6952 -0.0441 0.0000 -0.0019 -0.0001 0.1207 0.0003 0.0005 -0.0827 -0.0680 ( 17.14%) -0.4140*Cl 7 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 0.4302 -0.0096 0.0000 0.7232 -0.0227 0.0000 0.0017 -0.0001 0.0323 0.0001 0.0001 -0.0176 -0.0208 174. (0.08063) BD*( 1)Al 2 -Cl 8 ( 82.86%) 0.9103*Al 2 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 -0.4365 -0.0251 0.0000 0.6954 0.0441 0.0000 0.0019 0.0001 -0.1207 -0.0003 0.0006 -0.0828 -0.0680 ( 17.14%) -0.4140*Cl 8 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 0.4298 -0.0096 0.0000 -0.7234 0.0227 0.0000 -0.0021 0.0001 -0.0323 -0.0001 0.0002 -0.0177 -0.0208 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 3 136.0 179.8 143.1 179.8 7.1 51.9 359.9 7.9 2. BD ( 1)Al 1 -Br 4 44.0 180.2 36.9 180.2 7.1 128.1 0.1 7.9 3. BD ( 1)Al 1 -Cl 5 90.1 299.9 90.1 302.0 2.1 89.9 121.0 1.1 4. BD ( 1)Al 1 -Cl 6 89.9 60.1 89.9 58.0 2.1 90.1 239.0 1.1 5. BD ( 1)Al 2 -Br 3 136.0 0.2 143.1 0.2 7.1 51.9 180.1 7.9 6. BD ( 1)Al 2 -Br 4 44.0 359.8 36.9 359.8 7.1 128.1 179.9 7.9 7. BD ( 1)Al 2 -Cl 7 90.1 240.1 90.1 238.0 2.1 89.9 59.0 1.1 8. BD ( 1)Al 2 -Cl 8 89.9 119.9 89.9 122.0 2.1 90.1 300.9 1.1 67. LP ( 1)Br 3 -- -- 179.8 84.0 -- -- -- -- 68. LP ( 2)Br 3 -- -- 89.9 90.0 -- -- -- -- 69. LP ( 1)Br 4 -- -- 0.2 264.4 -- -- -- -- 70. LP ( 2)Br 4 -- -- 89.8 90.0 -- -- -- -- 71. LP ( 1)Cl 5 -- -- 90.1 297.7 -- -- -- -- 72. LP ( 2)Cl 5 -- -- 90.0 29.8 -- -- -- -- 73. LP ( 3)Cl 5 -- -- 0.1 289.8 -- -- -- -- 74. LP ( 1)Cl 6 -- -- 89.9 62.4 -- -- -- -- 75. LP ( 2)Cl 6 -- -- 90.0 330.2 -- -- -- -- 76. LP ( 3)Cl 6 -- -- 179.9 83.0 -- -- -- -- 77. LP ( 1)Cl 7 -- -- 90.1 242.3 -- -- -- -- 78. LP ( 2)Cl 7 -- -- 89.9 150.2 -- -- -- -- 79. LP ( 3)Cl 7 -- -- 0.2 280.1 -- -- -- -- 80. LP ( 1)Cl 8 -- -- 89.9 117.6 -- -- -- -- 81. LP ( 2)Cl 8 -- -- 90.0 209.8 -- -- -- -- 82. LP ( 3)Cl 8 -- -- 0.1 290.6 -- -- -- -- 167. BD*( 1)Al 1 -Br 3 136.0 179.8 143.1 179.8 7.1 51.9 359.9 7.9 168. BD*( 1)Al 1 -Br 4 44.0 180.2 36.9 180.2 7.1 128.1 0.1 7.9 171. BD*( 1)Al 2 -Br 3 136.0 0.2 143.1 0.2 7.1 51.9 180.1 7.9 172. BD*( 1)Al 2 -Br 4 44.0 359.8 36.9 359.8 7.1 128.1 179.9 7.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 3 / 85. RY*( 3)Al 1 0.59 1.01 0.022 1. BD ( 1)Al 1 -Br 3 / 99. RY*( 7)Al 2 0.50 0.84 0.018 1. BD ( 1)Al 1 -Br 3 /168. BD*( 1)Al 1 -Br 4 2.66 0.65 0.038 1. BD ( 1)Al 1 -Br 3 /169. BD*( 1)Al 1 -Cl 5 1.30 0.74 0.028 1. BD ( 1)Al 1 -Br 3 /170. BD*( 1)Al 1 -Cl 6 1.30 0.74 0.028 1. BD ( 1)Al 1 -Br 3 /171. BD*( 1)Al 2 -Br 3 0.69 0.65 0.019 1. BD ( 1)Al 1 -Br 3 /172. BD*( 1)Al 2 -Br 4 2.19 0.65 0.034 1. BD ( 1)Al 1 -Br 3 /173. BD*( 1)Al 2 -Cl 7 0.69 0.74 0.020 1. BD ( 1)Al 1 -Br 3 /174. BD*( 1)Al 2 -Cl 8 0.69 0.74 0.020 2. BD ( 1)Al 1 -Br 4 / 85. RY*( 3)Al 1 0.59 1.01 0.022 2. BD ( 1)Al 1 -Br 4 / 99. RY*( 7)Al 2 0.50 0.84 0.019 2. BD ( 1)Al 1 -Br 4 /167. BD*( 1)Al 1 -Br 3 2.66 0.65 0.038 2. BD ( 1)Al 1 -Br 4 /169. BD*( 1)Al 1 -Cl 5 1.30 0.74 0.028 2. BD ( 1)Al 1 -Br 4 /170. BD*( 1)Al 1 -Cl 6 1.30 0.74 0.028 2. BD ( 1)Al 1 -Br 4 /171. BD*( 1)Al 2 -Br 3 2.19 0.65 0.034 2. BD ( 1)Al 1 -Br 4 /172. BD*( 1)Al 2 -Br 4 0.69 0.65 0.019 2. BD ( 1)Al 1 -Br 4 /173. BD*( 1)Al 2 -Cl 7 0.69 0.74 0.020 2. BD ( 1)Al 1 -Br 4 /174. BD*( 1)Al 2 -Cl 8 0.68 0.74 0.020 3. BD ( 1)Al 1 -Cl 5 / 84. RY*( 2)Al 1 0.87 1.13 0.028 3. BD ( 1)Al 1 -Cl 5 /167. BD*( 1)Al 1 -Br 3 1.71 0.74 0.032 3. BD ( 1)Al 1 -Cl 5 /168. BD*( 1)Al 1 -Br 4 1.70 0.74 0.032 3. BD ( 1)Al 1 -Cl 5 /170. BD*( 1)Al 1 -Cl 6 0.94 0.83 0.025 4. BD ( 1)Al 1 -Cl 6 / 84. RY*( 2)Al 1 0.87 1.13 0.028 4. BD ( 1)Al 1 -Cl 6 /167. BD*( 1)Al 1 -Br 3 1.71 0.74 0.033 4. BD ( 1)Al 1 -Cl 6 /168. BD*( 1)Al 1 -Br 4 1.70 0.74 0.032 4. BD ( 1)Al 1 -Cl 6 /169. BD*( 1)Al 1 -Cl 5 0.94 0.83 0.025 5. BD ( 1)Al 2 -Br 3 / 89. RY*( 7)Al 1 0.50 0.84 0.019 5. BD ( 1)Al 2 -Br 3 / 95. RY*( 3)Al 2 0.59 1.02 0.022 5. BD ( 1)Al 2 -Br 3 /167. BD*( 1)Al 1 -Br 3 0.69 0.65 0.019 5. BD ( 1)Al 2 -Br 3 /168. BD*( 1)Al 1 -Br 4 2.19 0.65 0.034 5. BD ( 1)Al 2 -Br 3 /169. BD*( 1)Al 1 -Cl 5 0.69 0.74 0.020 5. BD ( 1)Al 2 -Br 3 /170. BD*( 1)Al 1 -Cl 6 0.68 0.74 0.020 5. BD ( 1)Al 2 -Br 3 /172. BD*( 1)Al 2 -Br 4 2.66 0.65 0.038 5. BD ( 1)Al 2 -Br 3 /173. BD*( 1)Al 2 -Cl 7 1.30 0.74 0.028 5. BD ( 1)Al 2 -Br 3 /174. BD*( 1)Al 2 -Cl 8 1.30 0.74 0.028 6. BD ( 1)Al 2 -Br 4 / 89. RY*( 7)Al 1 0.50 0.84 0.018 6. BD ( 1)Al 2 -Br 4 / 95. RY*( 3)Al 2 0.59 1.01 0.022 6. BD ( 1)Al 2 -Br 4 /167. BD*( 1)Al 1 -Br 3 2.19 0.65 0.034 6. BD ( 1)Al 2 -Br 4 /168. BD*( 1)Al 1 -Br 4 0.69 0.65 0.019 6. BD ( 1)Al 2 -Br 4 /169. BD*( 1)Al 1 -Cl 5 0.69 0.74 0.020 6. BD ( 1)Al 2 -Br 4 /170. BD*( 1)Al 1 -Cl 6 0.69 0.74 0.020 6. BD ( 1)Al 2 -Br 4 /171. BD*( 1)Al 2 -Br 3 2.66 0.65 0.038 6. BD ( 1)Al 2 -Br 4 /173. BD*( 1)Al 2 -Cl 7 1.30 0.74 0.028 6. BD ( 1)Al 2 -Br 4 /174. BD*( 1)Al 2 -Cl 8 1.30 0.74 0.028 7. BD ( 1)Al 2 -Cl 7 / 94. RY*( 2)Al 2 0.87 1.13 0.028 7. BD ( 1)Al 2 -Cl 7 /171. BD*( 1)Al 2 -Br 3 1.70 0.74 0.032 7. BD ( 1)Al 2 -Cl 7 /172. BD*( 1)Al 2 -Br 4 1.71 0.74 0.033 7. BD ( 1)Al 2 -Cl 7 /174. BD*( 1)Al 2 -Cl 8 0.94 0.83 0.025 8. BD ( 1)Al 2 -Cl 8 / 94. RY*( 2)Al 2 0.87 1.13 0.028 8. BD ( 1)Al 2 -Cl 8 /171. BD*( 1)Al 2 -Br 3 1.71 0.74 0.032 8. BD ( 1)Al 2 -Cl 8 /172. BD*( 1)Al 2 -Br 4 1.71 0.74 0.033 8. BD ( 1)Al 2 -Cl 8 /173. BD*( 1)Al 2 -Cl 7 0.94 0.83 0.025 10. CR ( 2)Al 1 /171. BD*( 1)Al 2 -Br 3 0.65 4.93 0.052 10. CR ( 2)Al 1 /172. BD*( 1)Al 2 -Br 4 0.65 4.93 0.052 15. CR ( 2)Al 2 /167. BD*( 1)Al 1 -Br 3 0.65 4.93 0.052 15. CR ( 2)Al 2 /168. BD*( 1)Al 1 -Br 4 0.64 4.93 0.052 20. CR ( 2)Br 3 / 83. RY*( 1)Al 1 0.59 68.58 0.180 20. CR ( 2)Br 3 / 85. RY*( 3)Al 1 1.35 68.55 0.272 20. CR ( 2)Br 3 / 93. RY*( 1)Al 2 0.59 68.58 0.181 20. CR ( 2)Br 3 / 95. RY*( 3)Al 2 1.34 68.55 0.272 34. CR ( 2)Br 4 / 83. RY*( 1)Al 1 0.59 68.58 0.181 34. CR ( 2)Br 4 / 85. RY*( 3)Al 1 1.34 68.55 0.272 34. CR ( 2)Br 4 / 93. RY*( 1)Al 2 0.59 68.58 0.180 34. CR ( 2)Br 4 / 95. RY*( 3)Al 2 1.35 68.55 0.272 48. CR ( 2)Cl 5 / 83. RY*( 1)Al 1 0.63 10.60 0.073 48. CR ( 2)Cl 5 / 84. RY*( 2)Al 1 1.71 10.60 0.121 48. CR ( 2)Cl 5 / 88. RY*( 6)Al 1 0.55 10.44 0.068 53. CR ( 2)Cl 6 / 83. RY*( 1)Al 1 0.63 10.60 0.074 53. CR ( 2)Cl 6 / 84. RY*( 2)Al 1 1.71 10.60 0.121 53. CR ( 2)Cl 6 / 88. RY*( 6)Al 1 0.54 10.44 0.067 58. CR ( 2)Cl 7 / 93. RY*( 1)Al 2 0.63 10.60 0.073 58. CR ( 2)Cl 7 / 94. RY*( 2)Al 2 1.71 10.60 0.121 58. CR ( 2)Cl 7 / 98. RY*( 6)Al 2 0.55 10.44 0.068 63. CR ( 2)Cl 8 / 93. RY*( 1)Al 2 0.63 10.60 0.074 63. CR ( 2)Cl 8 / 94. RY*( 2)Al 2 1.71 10.60 0.121 63. CR ( 2)Cl 8 / 98. RY*( 6)Al 2 0.53 10.44 0.067 67. LP ( 1)Br 3 / 83. RY*( 1)Al 1 0.65 1.29 0.026 67. LP ( 1)Br 3 / 85. RY*( 3)Al 1 1.37 1.26 0.037 67. LP ( 1)Br 3 / 89. RY*( 7)Al 1 0.53 1.08 0.021 67. LP ( 1)Br 3 / 93. RY*( 1)Al 2 0.65 1.29 0.026 67. LP ( 1)Br 3 / 95. RY*( 3)Al 2 1.37 1.26 0.037 67. LP ( 1)Br 3 / 99. RY*( 7)Al 2 0.54 1.08 0.022 68. LP ( 2)Br 3 /169. BD*( 1)Al 1 -Cl 5 2.99 0.47 0.034 68. LP ( 2)Br 3 /170. BD*( 1)Al 1 -Cl 6 2.99 0.47 0.034 68. LP ( 2)Br 3 /173. BD*( 1)Al 2 -Cl 7 2.99 0.47 0.034 68. LP ( 2)Br 3 /174. BD*( 1)Al 2 -Cl 8 2.99 0.47 0.034 69. LP ( 1)Br 4 / 83. RY*( 1)Al 1 0.65 1.29 0.026 69. LP ( 1)Br 4 / 85. RY*( 3)Al 1 1.37 1.26 0.037 69. LP ( 1)Br 4 / 89. RY*( 7)Al 1 0.54 1.08 0.022 69. LP ( 1)Br 4 / 93. RY*( 1)Al 2 0.65 1.29 0.026 69. LP ( 1)Br 4 / 95. RY*( 3)Al 2 1.37 1.26 0.037 69. LP ( 1)Br 4 / 99. RY*( 7)Al 2 0.53 1.08 0.021 70. LP ( 2)Br 4 /169. BD*( 1)Al 1 -Cl 5 2.99 0.47 0.034 70. LP ( 2)Br 4 /170. BD*( 1)Al 1 -Cl 6 2.99 0.47 0.034 70. LP ( 2)Br 4 /173. BD*( 1)Al 2 -Cl 7 2.98 0.47 0.034 70. LP ( 2)Br 4 /174. BD*( 1)Al 2 -Cl 8 2.99 0.47 0.034 71. LP ( 1)Cl 5 / 83. RY*( 1)Al 1 0.75 1.30 0.028 71. LP ( 1)Cl 5 / 84. RY*( 2)Al 1 1.95 1.29 0.045 71. LP ( 1)Cl 5 / 88. RY*( 6)Al 1 0.91 1.14 0.029 71. LP ( 1)Cl 5 /170. BD*( 1)Al 1 -Cl 6 0.96 0.99 0.028 72. LP ( 2)Cl 5 / 83. RY*( 1)Al 1 2.14 0.75 0.036 72. LP ( 2)Cl 5 / 84. RY*( 2)Al 1 0.50 0.75 0.018 72. LP ( 2)Cl 5 / 87. RY*( 5)Al 1 0.54 0.64 0.017 72. LP ( 2)Cl 5 /167. BD*( 1)Al 1 -Br 3 2.83 0.36 0.029 72. LP ( 2)Cl 5 /168. BD*( 1)Al 1 -Br 4 2.85 0.36 0.029 72. LP ( 2)Cl 5 /170. BD*( 1)Al 1 -Cl 6 6.30 0.45 0.048 73. LP ( 3)Cl 5 / 85. RY*( 3)Al 1 1.23 0.72 0.027 73. LP ( 3)Cl 5 / 86. RY*( 4)Al 1 1.74 0.76 0.033 73. LP ( 3)Cl 5 /167. BD*( 1)Al 1 -Br 3 6.39 0.36 0.043 73. LP ( 3)Cl 5 /168. BD*( 1)Al 1 -Br 4 6.37 0.36 0.043 74. LP ( 1)Cl 6 / 83. RY*( 1)Al 1 0.76 1.30 0.028 74. LP ( 1)Cl 6 / 84. RY*( 2)Al 1 1.95 1.29 0.045 74. LP ( 1)Cl 6 / 88. RY*( 6)Al 1 0.89 1.14 0.029 74. LP ( 1)Cl 6 /169. BD*( 1)Al 1 -Cl 5 0.96 0.99 0.028 75. LP ( 2)Cl 6 / 83. RY*( 1)Al 1 2.14 0.75 0.036 75. LP ( 2)Cl 6 / 84. RY*( 2)Al 1 0.50 0.75 0.018 75. LP ( 2)Cl 6 / 87. RY*( 5)Al 1 0.53 0.64 0.017 75. LP ( 2)Cl 6 /167. BD*( 1)Al 1 -Br 3 2.84 0.36 0.029 75. LP ( 2)Cl 6 /168. BD*( 1)Al 1 -Br 4 2.84 0.36 0.029 75. LP ( 2)Cl 6 /169. BD*( 1)Al 1 -Cl 5 6.30 0.45 0.048 76. LP ( 3)Cl 6 / 85. RY*( 3)Al 1 1.23 0.72 0.027 76. LP ( 3)Cl 6 / 86. RY*( 4)Al 1 1.74 0.76 0.033 76. LP ( 3)Cl 6 /167. BD*( 1)Al 1 -Br 3 6.37 0.36 0.043 76. LP ( 3)Cl 6 /168. BD*( 1)Al 1 -Br 4 6.38 0.36 0.043 77. LP ( 1)Cl 7 / 93. RY*( 1)Al 2 0.75 1.30 0.028 77. LP ( 1)Cl 7 / 94. RY*( 2)Al 2 1.95 1.29 0.045 77. LP ( 1)Cl 7 / 98. RY*( 6)Al 2 0.92 1.14 0.029 77. LP ( 1)Cl 7 /174. BD*( 1)Al 2 -Cl 8 0.96 0.99 0.028 78. LP ( 2)Cl 7 / 93. RY*( 1)Al 2 2.14 0.75 0.036 78. LP ( 2)Cl 7 / 94. RY*( 2)Al 2 0.50 0.75 0.018 78. LP ( 2)Cl 7 / 97. RY*( 5)Al 2 0.54 0.64 0.017 78. LP ( 2)Cl 7 /171. BD*( 1)Al 2 -Br 3 2.84 0.36 0.029 78. LP ( 2)Cl 7 /172. BD*( 1)Al 2 -Br 4 2.84 0.36 0.029 78. LP ( 2)Cl 7 /174. BD*( 1)Al 2 -Cl 8 6.29 0.45 0.048 79. LP ( 3)Cl 7 / 95. RY*( 3)Al 2 1.23 0.72 0.027 79. LP ( 3)Cl 7 / 96. RY*( 4)Al 2 1.74 0.76 0.033 79. LP ( 3)Cl 7 /171. BD*( 1)Al 2 -Br 3 6.37 0.36 0.043 79. LP ( 3)Cl 7 /172. BD*( 1)Al 2 -Br 4 6.38 0.36 0.043 80. LP ( 1)Cl 8 / 93. RY*( 1)Al 2 0.76 1.30 0.028 80. LP ( 1)Cl 8 / 94. RY*( 2)Al 2 1.95 1.29 0.045 80. LP ( 1)Cl 8 / 98. RY*( 6)Al 2 0.88 1.14 0.028 80. LP ( 1)Cl 8 /173. BD*( 1)Al 2 -Cl 7 0.96 0.99 0.028 81. LP ( 2)Cl 8 / 93. RY*( 1)Al 2 2.14 0.75 0.036 81. LP ( 2)Cl 8 / 94. RY*( 2)Al 2 0.50 0.75 0.018 81. LP ( 2)Cl 8 / 97. RY*( 5)Al 2 0.52 0.64 0.017 81. LP ( 2)Cl 8 /171. BD*( 1)Al 2 -Br 3 2.85 0.36 0.029 81. LP ( 2)Cl 8 /172. BD*( 1)Al 2 -Br 4 2.83 0.36 0.029 81. LP ( 2)Cl 8 /173. BD*( 1)Al 2 -Cl 7 6.30 0.45 0.048 82. LP ( 3)Cl 8 / 95. RY*( 3)Al 2 1.23 0.72 0.027 82. LP ( 3)Cl 8 / 96. RY*( 4)Al 2 1.74 0.76 0.033 82. LP ( 3)Cl 8 /171. BD*( 1)Al 2 -Br 3 6.36 0.36 0.043 82. LP ( 3)Cl 8 /172. BD*( 1)Al 2 -Br 4 6.39 0.36 0.043 167. BD*( 1)Al 1 -Br 3 / 83. RY*( 1)Al 1 0.85 0.40 0.060 167. BD*( 1)Al 1 -Br 3 / 85. RY*( 3)Al 1 2.10 0.37 0.091 167. BD*( 1)Al 1 -Br 3 /104. RY*( 2)Br 3 0.53 0.85 0.075 167. BD*( 1)Al 1 -Br 3 /109. RY*( 7)Br 3 0.53 0.56 0.060 167. BD*( 1)Al 1 -Br 3 /169. BD*( 1)Al 1 -Cl 5 1.82 0.09 0.036 167. BD*( 1)Al 1 -Br 3 /170. BD*( 1)Al 1 -Cl 6 1.82 0.09 0.036 168. BD*( 1)Al 1 -Br 4 / 83. RY*( 1)Al 1 0.86 0.40 0.060 168. BD*( 1)Al 1 -Br 4 / 85. RY*( 3)Al 1 2.10 0.37 0.091 168. BD*( 1)Al 1 -Br 4 /116. RY*( 2)Br 4 0.53 0.85 0.075 168. BD*( 1)Al 1 -Br 4 /121. RY*( 7)Br 4 0.53 0.56 0.060 168. BD*( 1)Al 1 -Br 4 /169. BD*( 1)Al 1 -Cl 5 1.82 0.09 0.036 168. BD*( 1)Al 1 -Br 4 /170. BD*( 1)Al 1 -Cl 6 1.82 0.09 0.036 171. BD*( 1)Al 2 -Br 3 / 93. RY*( 1)Al 2 0.86 0.40 0.060 171. BD*( 1)Al 2 -Br 3 / 95. RY*( 3)Al 2 2.10 0.37 0.091 171. BD*( 1)Al 2 -Br 3 /104. RY*( 2)Br 3 0.53 0.85 0.075 171. BD*( 1)Al 2 -Br 3 /109. RY*( 7)Br 3 0.53 0.56 0.061 171. BD*( 1)Al 2 -Br 3 /173. BD*( 1)Al 2 -Cl 7 1.82 0.09 0.036 171. BD*( 1)Al 2 -Br 3 /174. BD*( 1)Al 2 -Cl 8 1.82 0.09 0.036 172. BD*( 1)Al 2 -Br 4 / 93. RY*( 1)Al 2 0.85 0.40 0.060 172. BD*( 1)Al 2 -Br 4 / 95. RY*( 3)Al 2 2.10 0.37 0.091 172. BD*( 1)Al 2 -Br 4 /116. RY*( 2)Br 4 0.53 0.85 0.075 172. BD*( 1)Al 2 -Br 4 /121. RY*( 7)Br 4 0.53 0.56 0.060 172. BD*( 1)Al 2 -Br 4 /173. BD*( 1)Al 2 -Cl 7 1.81 0.09 0.036 172. BD*( 1)Al 2 -Br 4 /174. BD*( 1)Al 2 -Cl 8 1.82 0.09 0.036 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 3 1.96376 -0.63008 168(g),172(v),170(g),169(g) 171(g),173(v),174(v),85(g) 99(v) 2. BD ( 1)Al 1 -Br 4 1.96378 -0.63008 167(g),171(v),169(g),170(g) 172(g),173(v),174(v),85(g) 99(v) 3. BD ( 1)Al 1 -Cl 5 1.97665 -0.71861 167(g),168(g),170(g),84(g) 4. BD ( 1)Al 1 -Cl 6 1.97665 -0.71861 167(g),168(g),169(g),84(g) 5. BD ( 1)Al 2 -Br 3 1.96378 -0.63016 172(g),168(v),174(g),173(g) 167(g),169(v),170(v),95(g) 89(v) 6. BD ( 1)Al 2 -Br 4 1.96376 -0.62996 171(g),167(v),173(g),174(g) 168(g),169(v),170(v),95(g) 89(v) 7. BD ( 1)Al 2 -Cl 7 1.97664 -0.71864 172(g),171(g),174(g),94(g) 8. BD ( 1)Al 2 -Cl 8 1.97664 -0.71862 172(g),171(g),173(g),94(g) 9. CR ( 1)Al 1 2.00000 -55.47148 10. CR ( 2)Al 1 1.99959 -4.90826 171(v),172(v) 11. CR ( 3)Al 1 1.99993 -2.79632 12. CR ( 4)Al 1 1.99997 -2.79343 13. CR ( 5)Al 1 1.99992 -2.79830 14. CR ( 1)Al 2 2.00000 -55.47151 15. CR ( 2)Al 2 1.99959 -4.90827 167(v),168(v) 16. CR ( 3)Al 2 1.99993 -2.79634 17. CR ( 4)Al 2 1.99997 -2.79344 18. CR ( 5)Al 2 1.99992 -2.79831 19. CR ( 1)Br 3 2.00000 -476.58804 20. CR ( 2)Br 3 1.99992 -68.16325 85(v),95(v),93(v),83(v) 21. CR ( 3)Br 3 1.99979 -8.37871 22. CR ( 4)Br 3 1.99999 -54.68431 23. CR ( 5)Br 3 1.99990 -8.36636 24. CR ( 6)Br 3 2.00000 -54.68211 25. CR ( 7)Br 3 1.99998 -8.36176 26. CR ( 8)Br 3 1.99999 -54.68366 27. CR ( 9)Br 3 1.99995 -8.36592 28. CR ( 10)Br 3 1.99999 -2.71244 29. CR ( 11)Br 3 1.99993 -2.71650 30. CR ( 12)Br 3 1.99999 -2.71182 31. CR ( 13)Br 3 1.99998 -2.71248 32. CR ( 14)Br 3 1.99998 -2.71469 33. CR ( 1)Br 4 2.00000 -476.58803 34. CR ( 2)Br 4 1.99992 -68.16323 95(v),85(v),83(v),93(v) 35. CR ( 3)Br 4 1.99979 -8.37870 36. CR ( 4)Br 4 1.99999 -54.68363 37. CR ( 5)Br 4 1.99990 -8.36700 38. CR ( 6)Br 4 2.00000 -54.68142 39. CR ( 7)Br 4 1.99998 -8.36240 40. CR ( 8)Br 4 1.99999 -54.68298 41. CR ( 9)Br 4 1.99995 -8.36656 42. CR ( 10)Br 4 1.99999 -2.71241 43. CR ( 11)Br 4 1.99993 -2.71648 44. CR ( 12)Br 4 1.99999 -2.71180 45. CR ( 13)Br 4 1.99998 -2.71245 46. CR ( 14)Br 4 1.99998 -2.71466 47. CR ( 1)Cl 5 2.00000 -100.48617 48. CR ( 2)Cl 5 1.99978 -10.18557 84(v),83(v),88(v) 49. CR ( 3)Cl 5 1.99997 -7.22203 50. CR ( 4)Cl 5 1.99995 -7.22412 51. CR ( 5)Cl 5 1.99999 -7.22113 52. CR ( 1)Cl 6 2.00000 -100.48615 53. CR ( 2)Cl 6 1.99978 -10.18558 84(v),83(v),88(v) 54. CR ( 3)Cl 6 1.99997 -7.22203 55. CR ( 4)Cl 6 1.99995 -7.22412 56. CR ( 5)Cl 6 1.99999 -7.22113 57. CR ( 1)Cl 7 2.00000 -100.48618 58. CR ( 2)Cl 7 1.99978 -10.18561 94(v),93(v),98(v) 59. CR ( 3)Cl 7 1.99997 -7.22205 60. CR ( 4)Cl 7 1.99995 -7.22415 61. CR ( 5)Cl 7 1.99999 -7.22116 62. CR ( 1)Cl 8 2.00000 -100.48617 63. CR ( 2)Cl 8 1.99978 -10.18561 94(v),93(v),98(v) 64. CR ( 3)Cl 8 1.99997 -7.22204 65. CR ( 4)Cl 8 1.99995 -7.22414 66. CR ( 5)Cl 8 1.99999 -7.22115 67. LP ( 1)Br 3 1.98127 -0.87172 85(v),95(v),93(v),83(v) 99(v),89(v) 68. LP ( 2)Br 3 1.94462 -0.36152 174(v),173(v),170(v),169(v) 69. LP ( 1)Br 4 1.98128 -0.87176 95(v),85(v),83(v),93(v) 89(v),99(v) 70. LP ( 2)Br 4 1.94464 -0.36150 170(v),169(v),174(v),173(v) 71. LP ( 1)Cl 5 1.98375 -0.88368 84(v),170(v),88(v),83(v) 72. LP ( 2)Cl 5 1.93370 -0.33756 170(v),168(v),167(v),83(v) 87(v) 73. LP ( 3)Cl 5 1.92637 -0.33867 167(v),168(v),86(v),85(v) 74. LP ( 1)Cl 6 1.98375 -0.88368 84(v),169(v),88(v),83(v) 75. LP ( 2)Cl 6 1.93370 -0.33756 169(v),167(v),168(v),83(v) 87(v) 76. LP ( 3)Cl 6 1.92637 -0.33867 168(v),167(v),86(v),85(v) 77. LP ( 1)Cl 7 1.98375 -0.88371 94(v),174(v),98(v),93(v) 78. LP ( 2)Cl 7 1.93369 -0.33758 174(v),171(v),172(v),93(v) 97(v) 79. LP ( 3)Cl 7 1.92637 -0.33869 172(v),171(v),96(v),95(v) 80. LP ( 1)Cl 8 1.98375 -0.88371 94(v),173(v),98(v),93(v) 81. LP ( 2)Cl 8 1.93369 -0.33757 173(v),171(v),172(v),93(v) 97(v) 82. LP ( 3)Cl 8 1.92637 -0.33868 172(v),171(v),96(v),95(v) 83. RY*( 1)Al 1 0.02418 0.41641 84. RY*( 2)Al 1 0.02085 0.41022 85. RY*( 3)Al 1 0.02018 0.38491 86. RY*( 4)Al 1 0.00899 0.41865 87. RY*( 5)Al 1 0.00373 0.29870 88. RY*( 6)Al 1 0.00371 0.25640 89. RY*( 7)Al 1 0.00216 0.21174 90. RY*( 8)Al 1 0.00197 0.31987 91. RY*( 9)Al 1 0.00067 0.21280 92. RY*( 10)Al 1 0.00001 1.98542 93. RY*( 1)Al 2 0.02418 0.41644 94. RY*( 2)Al 2 0.02085 0.41019 95. RY*( 3)Al 2 0.02017 0.38488 96. RY*( 4)Al 2 0.00899 0.41864 97. RY*( 5)Al 2 0.00373 0.29875 98. RY*( 6)Al 2 0.00371 0.25639 99. RY*( 7)Al 2 0.00216 0.21174 100. RY*( 8)Al 2 0.00197 0.31975 101. RY*( 9)Al 2 0.00067 0.21284 102. RY*( 10)Al 2 0.00001 1.98540 103. RY*( 1)Br 3 0.00050 0.58432 104. RY*( 2)Br 3 0.00043 0.86641 105. RY*( 3)Br 3 0.00042 0.47025 106. RY*( 4)Br 3 0.00034 0.85356 107. RY*( 5)Br 3 0.00022 0.45525 108. RY*( 6)Br 3 0.00018 1.58739 109. RY*( 7)Br 3 0.00006 0.57516 110. RY*( 8)Br 3 0.00002 1.50154 111. RY*( 9)Br 3 0.00003 0.56610 112. RY*( 10)Br 3 0.00001 10.11833 113. RY*( 11)Br 3 0.00000 52.50648 114. RY*( 12)Br 3 0.00000 21.96944 115. RY*( 1)Br 4 0.00050 0.58440 116. RY*( 2)Br 4 0.00043 0.86632 117. RY*( 3)Br 4 0.00042 0.47025 118. RY*( 4)Br 4 0.00034 0.85350 119. RY*( 5)Br 4 0.00022 0.45530 120. RY*( 6)Br 4 0.00018 1.58801 121. RY*( 7)Br 4 0.00006 0.57514 122. RY*( 8)Br 4 0.00002 1.50195 123. RY*( 9)Br 4 0.00003 0.56605 124. RY*( 10)Br 4 0.00001 10.12242 125. RY*( 11)Br 4 0.00000 52.50167 126. RY*( 12)Br 4 0.00000 21.96840 127. RY*( 1)Cl 5 0.00022 0.84476 128. RY*( 2)Cl 5 0.00014 0.85831 129. RY*( 3)Cl 5 0.00011 0.87162 130. RY*( 4)Cl 5 0.00011 0.65492 131. RY*( 5)Cl 5 0.00006 0.56155 132. RY*( 6)Cl 5 0.00003 0.79175 133. RY*( 7)Cl 5 0.00001 0.84273 134. RY*( 8)Cl 5 0.00001 0.73708 135. RY*( 9)Cl 5 0.00000 4.17289 136. RY*( 10)Cl 5 0.00000 0.82260 137. RY*( 1)Cl 6 0.00022 0.84474 138. RY*( 2)Cl 6 0.00014 0.85837 139. RY*( 3)Cl 6 0.00011 0.87161 140. RY*( 4)Cl 6 0.00011 0.65497 141. RY*( 5)Cl 6 0.00006 0.56154 142. RY*( 6)Cl 6 0.00003 0.79156 143. RY*( 7)Cl 6 0.00001 0.84275 144. RY*( 8)Cl 6 0.00001 0.73717 145. RY*( 9)Cl 6 0.00000 4.17289 146. RY*( 10)Cl 6 0.00000 0.82262 147. RY*( 1)Cl 7 0.00022 0.84477 148. RY*( 2)Cl 7 0.00014 0.85833 149. RY*( 3)Cl 7 0.00011 0.87157 150. RY*( 4)Cl 7 0.00011 0.65495 151. RY*( 5)Cl 7 0.00006 0.56151 152. RY*( 6)Cl 7 0.00003 0.79172 153. RY*( 7)Cl 7 0.00001 0.84272 154. RY*( 8)Cl 7 0.00001 0.73686 155. RY*( 9)Cl 7 0.00000 4.17295 156. RY*( 10)Cl 7 0.00000 0.82260 157. RY*( 1)Cl 8 0.00022 0.84483 158. RY*( 2)Cl 8 0.00014 0.85840 159. RY*( 3)Cl 8 0.00011 0.87151 160. RY*( 4)Cl 8 0.00011 0.65488 161. RY*( 5)Cl 8 0.00006 0.56156 162. RY*( 6)Cl 8 0.00003 0.79153 163. RY*( 7)Cl 8 0.00001 0.84274 164. RY*( 8)Cl 8 0.00001 0.73699 165. RY*( 9)Cl 8 0.00000 4.17296 166. RY*( 10)Cl 8 0.00000 0.82264 167. BD*( 1)Al 1 -Br 3 0.12809 0.01749 168(g),171(g),172(v),85(g) 169(g),170(g),83(g),104(g) 109(g) 168. BD*( 1)Al 1 -Br 4 0.12804 0.01752 167(g),171(v),172(g),85(g) 170(g),169(g),83(g),116(g) 121(g) 169. BD*( 1)Al 1 -Cl 5 0.08063 0.11130 170. BD*( 1)Al 1 -Cl 6 0.08063 0.11130 171. BD*( 1)Al 2 -Br 3 0.12802 0.01755 168(v),167(g),172(g),95(g) 173(g),174(g),93(g),104(g) 109(g) 172. BD*( 1)Al 2 -Br 4 0.12811 0.01744 167(v),171(g),168(g),95(g) 174(g),173(g),93(g),116(g) 121(g) 173. BD*( 1)Al 2 -Cl 7 0.08062 0.11129 174. BD*( 1)Al 2 -Cl 8 0.08063 0.11129 ------------------------------- Total Lewis 162.98512 ( 99.3812%) Valence non-Lewis 0.83477 ( 0.5090%) Rydberg non-Lewis 0.18010 ( 0.1098%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.4102 -3.3844 -2.4452 -0.0103 -0.0092 0.0054 Low frequencies --- 10.6297 65.1506 88.5315 Diagonal vibrational polarizability: 91.6048897 206.5941778 45.0028755 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 10.6294 65.1506 88.5309 Red. masses -- 41.2082 34.9689 48.0213 Frc consts -- 0.0027 0.0875 0.2218 IR Inten -- 0.7499 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 35 0.00 0.27 0.00 0.00 0.00 0.00 0.00 0.39 0.00 4 35 0.00 0.27 0.00 0.00 0.00 0.00 0.00 -0.39 0.00 5 17 -0.37 -0.28 0.00 0.00 0.00 0.50 0.01 0.00 0.42 6 17 0.37 -0.28 0.00 0.00 0.00 -0.50 0.01 0.00 -0.42 7 17 0.37 -0.28 0.00 0.00 0.00 -0.50 -0.01 0.00 0.42 8 17 -0.37 -0.28 0.00 0.00 0.00 0.50 -0.01 0.00 -0.42 4 5 6 A A A Frequencies -- 89.3678 109.6935 114.5718 Red. masses -- 36.2373 43.9260 32.6730 Frc consts -- 0.1705 0.3114 0.2527 IR Inten -- 0.0000 7.2078 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.19 0.00 0.00 0.00 0.00 0.16 0.00 0.38 0.00 2 13 -0.19 0.00 0.00 0.00 0.00 0.16 0.00 -0.38 0.00 3 35 0.00 -0.01 0.14 0.00 0.00 0.33 0.00 0.00 0.00 4 35 0.00 0.01 -0.14 0.00 0.00 0.33 0.00 0.00 0.00 5 17 0.45 0.14 -0.01 0.00 0.00 -0.43 -0.39 0.17 0.00 6 17 0.45 -0.14 0.01 0.00 0.00 -0.43 0.39 0.17 0.00 7 17 -0.45 0.15 -0.01 0.00 0.00 -0.43 -0.39 -0.17 0.00 8 17 -0.45 -0.14 0.01 0.00 0.00 -0.43 0.39 -0.17 0.00 7 8 9 A A A Frequencies -- 126.1455 134.6584 136.8006 Red. masses -- 40.2145 44.4668 39.0574 Frc consts -- 0.3770 0.4751 0.4307 IR Inten -- 10.8624 0.0000 4.2561 Atom AN X Y Z X Y Z X Y Z 1 13 0.16 0.00 0.00 0.00 0.00 0.36 0.00 -0.35 0.00 2 13 0.16 0.00 0.00 0.00 0.00 -0.36 0.00 -0.35 0.00 3 35 0.25 0.00 0.00 0.36 0.00 0.00 0.00 0.26 0.00 4 35 0.25 0.00 0.00 -0.36 0.00 0.00 0.00 0.26 0.00 5 17 -0.35 -0.29 0.00 0.00 0.00 -0.35 0.36 -0.16 0.00 6 17 -0.35 0.29 0.00 0.00 0.00 -0.35 -0.36 -0.16 0.00 7 17 -0.35 0.29 0.00 0.00 0.00 0.35 -0.36 -0.16 0.00 8 17 -0.35 -0.29 0.00 0.00 0.00 0.35 0.36 -0.16 0.00 10 11 12 A A A Frequencies -- 163.6223 222.0007 254.9346 Red. masses -- 52.4890 32.2101 37.9338 Frc consts -- 0.8279 0.9353 1.4526 IR Inten -- 0.0000 0.0003 74.1849 Atom AN X Y Z X Y Z X Y Z 1 13 0.31 0.00 0.00 0.00 0.00 0.67 0.45 0.00 0.00 2 13 -0.31 0.00 0.00 0.00 0.00 -0.67 0.45 0.00 0.00 3 35 0.00 0.00 0.47 -0.22 0.00 0.00 -0.27 0.00 0.00 4 35 0.00 0.00 -0.47 0.22 0.00 0.00 -0.26 0.00 0.00 5 17 -0.13 -0.28 0.00 0.00 0.00 0.00 0.13 -0.31 0.00 6 17 -0.13 0.28 0.00 0.00 0.00 0.00 0.13 0.31 0.00 7 17 0.13 -0.28 0.00 0.00 0.00 0.00 0.13 0.31 0.00 8 17 0.13 0.28 0.00 0.00 0.00 0.00 0.13 -0.31 0.00 13 14 15 A A A Frequencies -- 262.1734 365.9388 470.9110 Red. masses -- 37.4887 30.4722 30.3482 Frc consts -- 1.5182 2.4042 3.9652 IR Inten -- 0.0000 143.7110 350.3497 Atom AN X Y Z X Y Z X Y Z 1 13 -0.41 0.00 0.00 0.00 0.00 0.68 0.54 0.00 0.00 2 13 0.41 0.00 0.00 0.00 0.00 0.68 0.55 0.00 0.00 3 35 0.00 0.00 0.24 0.00 0.00 -0.18 -0.04 0.00 0.00 4 35 0.00 0.00 -0.24 0.00 0.00 -0.18 -0.04 0.00 0.00 5 17 -0.13 0.34 0.00 0.00 0.00 -0.06 -0.17 0.27 0.00 6 17 -0.13 -0.34 0.00 0.00 0.00 -0.06 -0.17 -0.27 0.00 7 17 0.13 0.34 0.00 0.00 0.00 -0.06 -0.17 -0.27 0.00 8 17 0.13 -0.34 0.00 0.00 0.00 -0.06 -0.17 0.27 0.00 16 17 18 A A A Frequencies -- 502.7524 595.7921 601.8920 Red. masses -- 29.7588 29.1825 29.1470 Frc consts -- 4.4317 6.1033 6.2213 IR Inten -- 0.0005 0.0097 294.2073 Atom AN X Y Z X Y Z X Y Z 1 13 0.58 0.00 0.00 0.00 0.61 0.00 0.00 0.60 0.00 2 13 -0.58 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 0.00 3 35 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 35 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 17 -0.16 0.24 0.00 0.13 -0.23 0.00 0.13 -0.23 0.00 6 17 -0.16 -0.24 0.00 -0.13 -0.23 0.00 -0.13 -0.23 0.00 7 17 0.16 0.24 0.00 0.13 0.23 0.00 -0.13 -0.23 0.00 8 17 0.16 -0.24 0.00 -0.13 0.23 0.00 0.13 -0.23 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 -- 3389.605085956.793226036.90313 X 1.00000 0.00001 0.00000 Y 0.00000 -0.00519 0.99999 Z -0.00001 0.99999 0.00519 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02555 0.01454 0.01435 Rotational constants (GHZ): 0.53243 0.30297 0.29895 Zero-point vibrational energy 25812.8 (Joules/Mol) 6.16941 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.29 93.74 127.38 128.58 157.82 (Kelvin) 164.84 181.50 193.74 196.83 235.42 319.41 366.79 377.21 526.50 677.54 723.35 857.21 865.99 Zero-point correction= 0.009832 (Hartree/Particle) Thermal correction to Energy= 0.022576 Thermal correction to Enthalpy= 0.023520 Thermal correction to Gibbs Free Energy= -0.034711 Sum of electronic and zero-point Energies= -7469.532818 Sum of electronic and thermal Energies= -7469.520074 Sum of electronic and thermal Enthalpies= -7469.519129 Sum of electronic and thermal Free Energies= -7469.577361 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.167 36.835 122.558 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.166 Vibrational 12.389 30.873 45.926 Vibration 1 0.593 1.987 7.890 Vibration 2 0.597 1.971 4.295 Vibration 3 0.601 1.957 3.692 Vibration 4 0.602 1.957 3.674 Vibration 5 0.606 1.941 3.274 Vibration 6 0.608 1.937 3.190 Vibration 7 0.611 1.927 3.004 Vibration 8 0.613 1.919 2.878 Vibration 9 0.614 1.917 2.848 Vibration 10 0.623 1.887 2.508 Vibration 11 0.648 1.808 1.943 Vibration 12 0.665 1.754 1.696 Vibration 13 0.669 1.742 1.647 Vibration 14 0.739 1.542 1.097 Vibration 15 0.828 1.315 0.735 Vibration 16 0.858 1.244 0.651 Vibration 17 0.954 1.041 0.457 Vibration 18 0.960 1.028 0.446 Q Log10(Q) Ln(Q) Total Bot 0.924715D+16 15.966008 36.763092 Total V=0 0.307760D+21 20.488212 47.175851 Vib (Bot) 0.902622D+01 0.955506 2.200133 Vib (Bot) 1 0.194934D+02 1.289888 2.970076 Vib (Bot) 2 0.316764D+01 0.500736 1.152988 Vib (Bot) 3 0.232300D+01 0.366049 0.842860 Vib (Bot) 4 0.230092D+01 0.361901 0.833307 Vib (Bot) 5 0.186725D+01 0.271202 0.624466 Vib (Bot) 6 0.178586D+01 0.251847 0.579898 Vib (Bot) 7 0.161765D+01 0.208885 0.480976 Vib (Bot) 8 0.151215D+01 0.179594 0.413531 Vib (Bot) 9 0.148763D+01 0.172496 0.397187 Vib (Bot) 10 0.123417D+01 0.091376 0.210401 Vib (Bot) 11 0.890255D+00 -0.050485 -0.116247 Vib (Bot) 12 0.763771D+00 -0.117037 -0.269487 Vib (Bot) 13 0.740058D+00 -0.130734 -0.301027 Vib (Bot) 14 0.498887D+00 -0.301998 -0.695377 Vib (Bot) 15 0.357912D+00 -0.446224 -1.027468 Vib (Bot) 16 0.326107D+00 -0.486640 -1.120529 Vib (Bot) 17 0.251708D+00 -0.599103 -1.379486 Vib (Bot) 18 0.247601D+00 -0.606247 -1.395936 Vib (V=0) 0.300407D+06 5.477710 12.612893 Vib (V=0) 1 0.199998D+02 1.301026 2.995723 Vib (V=0) 2 0.370686D+01 0.569007 1.310186 Vib (V=0) 3 0.287620D+01 0.458819 1.056471 Vib (V=0) 4 0.285462D+01 0.455548 1.048937 Vib (V=0) 5 0.243303D+01 0.386148 0.889139 Vib (V=0) 6 0.235453D+01 0.371904 0.856341 Vib (V=0) 7 0.219316D+01 0.341071 0.785344 Vib (V=0) 8 0.209267D+01 0.320700 0.738439 Vib (V=0) 9 0.206941D+01 0.315847 0.727265 Vib (V=0) 10 0.183161D+01 0.262833 0.605195 Vib (V=0) 11 0.152106D+01 0.182145 0.419405 Vib (V=0) 12 0.141288D+01 0.150105 0.345629 Vib (V=0) 13 0.139313D+01 0.143992 0.331555 Vib (V=0) 14 0.120632D+01 0.081462 0.187574 Vib (V=0) 15 0.111490D+01 0.047236 0.108764 Vib (V=0) 16 0.109695D+01 0.040186 0.092531 Vib (V=0) 17 0.105978D+01 0.025217 0.058064 Vib (V=0) 18 0.105795D+01 0.024464 0.056331 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.395216D+07 6.596834 15.189772 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000073514 -0.000003081 0.000004676 2 13 0.000047837 0.000006039 -0.000042894 3 35 0.000001304 -0.000005778 0.000071212 4 35 -0.000000267 0.000004540 -0.000031091 5 17 0.000021054 0.000007613 -0.000004513 6 17 0.000020540 -0.000005708 -0.000011647 7 17 -0.000008768 0.000012009 0.000008690 8 17 -0.000008186 -0.000015634 0.000005566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073514 RMS 0.000026960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00019 0.00562 0.01088 0.01624 0.01625 Eigenvalues --- 0.02105 0.02450 0.02847 0.03147 0.04806 Eigenvalues --- 0.08095 0.11118 0.12949 0.17871 0.26011 Eigenvalues --- 0.29306 0.39759 0.40481 Angle between quadratic step and forces= 64.50 degrees. Linear search not attempted -- first point. TrRot= -0.000010 0.000061 0.000023 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.20093 -0.00007 0.00000 -0.00034 -0.00035 -3.20128 Y1 0.00008 0.00000 0.00000 -0.00007 -0.00001 0.00006 Z1 -0.00086 0.00000 0.00000 0.00065 0.00067 -0.00019 X2 3.20134 0.00005 0.00000 -0.00010 -0.00011 3.20123 Y2 0.00008 0.00001 0.00000 0.00006 0.00012 0.00020 Z2 0.00101 -0.00004 0.00000 -0.00074 -0.00072 0.00029 X3 -0.00034 0.00000 0.00000 0.00008 0.00007 -0.00027 Y3 0.00857 -0.00001 0.00000 0.00028 0.00034 0.00891 Z3 3.31515 0.00007 0.00000 0.00063 0.00066 3.31581 X4 0.00062 0.00000 0.00000 -0.00038 -0.00040 0.00022 Y4 -0.00955 0.00000 0.00000 0.00083 0.00089 -0.00866 Z4 -3.31550 -0.00003 0.00000 -0.00023 -0.00021 -3.31571 X5 -5.17792 0.00002 0.00000 0.00127 0.00126 -5.17667 Y5 -3.43888 0.00001 0.00000 -0.00084 -0.00078 -3.43966 Z5 0.00887 0.00000 0.00000 -0.00004 -0.00002 0.00885 X6 -5.17683 0.00002 0.00000 0.00004 0.00003 -5.17680 Y6 3.43964 -0.00001 0.00000 0.00000 0.00007 3.43971 Z6 -0.00876 -0.00001 0.00000 -0.00079 -0.00076 -0.00952 X7 5.17775 -0.00001 0.00000 -0.00098 -0.00099 5.17677 Y7 -3.43915 0.00001 0.00000 -0.00034 -0.00028 -3.43943 Z7 0.00941 0.00001 0.00000 0.00019 0.00021 0.00962 X8 5.17612 -0.00001 0.00000 0.00050 0.00049 5.17660 Y8 3.44028 -0.00002 0.00000 -0.00041 -0.00035 3.43993 Z8 -0.00892 0.00001 0.00000 0.00016 0.00018 -0.00875 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001256 0.001800 YES RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-7.503674D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-006|Freq|RB3LYP|6-31G(d,p)|Al2Br2Cl4|ZL 4817|23-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connec tivity||ISOMER A FREQ||0,1|Al,-1.69385795,0.00004001,-0.00045498|Al,1. 69407505,0.00004108,0.00053572|Br,-0.00018179,0.00453644,1.75430388|Br ,0.00032789,-0.00505334,-1.75448614|Cl,-2.74003891,-1.81977502,0.00469 137|Cl,-2.73945999,1.82018,-0.00463614|Cl,2.73994909,-1.8199209,0.0049 8088|Cl,2.73908301,1.82051812,-0.00472263||Version=EM64W-G09RevD.01|St ate=1-A|HF=-7469.5426496|RMSD=8.045e-009|RMSF=2.696e-005|ZeroPoint=0.0 098316|Thermal=0.022576|Dipole=0.0008804,-0.0003592,0.0002311|DipoleDe riv=2.2123048,0.000006,-0.0000117,-0.0000665,1.7489034,-0.001008,-0.00 00273,-0.0010024,1.3291224,2.2121354,-0.0000378,0.0000593,0.0000402,1. 7491202,-0.0010992,0.0000573,-0.0010996,1.3291327,-0.9347969,-0.000003 8,-0.0000263,-0.000002,-0.1650938,-0.0012685,-0.0001557,-0.0012419,-0. 6563577,-0.9347629,-0.0000188,-0.0000043,0.0000144,-0.1651512,-0.00143 21,-0.0001284,-0.0014092,-0.6565087,-0.6388791,-0.2603707,0.000693,-0. 3626797,-0.791834,0.0012123,0.0010239,0.0012992,-0.336355,-0.638682,0. 2602876,-0.0006758,0.3626232,-0.7919905,0.0011515,-0.0008646,0.0010245 ,-0.3363504,-0.6387946,0.2602878,-0.0007191,0.3627282,-0.7918553,0.001 2249,-0.0009264,0.0011044,-0.3363362,-0.6385246,-0.2601503,0.0006849,- 0.3626577,-0.7920988,0.0012191,0.0010213,0.001325,-0.3363472|Polar=128 .0513156,-0.001001,113.1633924,-0.0050607,-0.0473878,93.8867502|PG=C01 [X(Al2Br2Cl4)]|NImag=0||0.15816101,0.00001305,0.24940336,-0.00005256, -0.00044231,0.07636499,-0.01892102,0.00000182,-0.00001144,0.15809813,- 0.00000197,0.00340747,0.00008806,-0.00003527,0.24947927,-0.00000968,0. 00008766,0.03556731,-0.00010654,-0.00046417,0.07634653,-0.02747969,-0. 00003360,-0.01427839,-0.02754417,0.00003369,0.01432830,0.06767155,-0.0 0006176,-0.00638483,-0.00008938,0.00006174,-0.00638771,-0.00008945,-0. 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91,0.00801418,-0.04493214,0.06316801,-0.00014575,0.00283248,0.00018530 ,-0.00000264,-0.00469022,0.00389833,-0.00224194,-0.00468115,0.00390582 ,0.00221793,0.00226346,-0.00201414,0.00000553,0.05051060,0.06048230,-0 .11890681,0.00025262,-0.00226946,-0.00113249,-0.00000892,0.00387812,-0 .00071327,0.00090867,0.00389967,-0.00073065,-0.00089807,0.00201078,-0. 00819354,0.00002748,-0.06909108,0.12889499,-0.00014181,0.00025490,-0.0 0859162,0.00000664,-0.00001060,-0.00513868,-0.00544793,0.00276067,0.00 080476,0.00542439,-0.00275157,0.00082562,-0.00000465,0.00002778,0.0025 7313,0.00016612,-0.00028325,0.00801318,0.00283318,0.00018469,-0.000001 05,-0.04495573,0.06318650,-0.00015463,-0.00468678,0.00390777,0.0022188 7,-0.00469038,0.00389655,-0.00224289,-0.00062723,-0.00057076,0.0000016 3,-0.00067620,0.00051901,-0.00000130,0.05054043,-0.00226846,-0.0011307 7,-0.00000994,0.06050055,-0.11889780,0.00026693,0.00390114,-0.00073021 ,-0.00089730,0.00387641,-0.00071158,0.00090892,0.00057087,0.00095275,- 0.00000096,0.00051872,-0.00017193,0.00000272,-0.06911403,0.12887300,0. 00000670,-0.00001095,-0.00514009,-0.00015046,0.00027051,-0.00859072,0. 00542699,-0.00275152,0.00082677,-0.00544935,0.00276052,0.00080428,-0.0 0000155,-0.00000069,0.00066908,-0.00000102,0.00000254,0.00084470,0.000 17370,-0.00029911,0.00801460,0.00283243,-0.00018512,0.00000114,-0.0448 9300,-0.06314431,0.00018721,-0.00468612,-0.00389946,0.00224109,-0.0046 8549,-0.00390850,-0.00222238,-0.00067612,-0.00051850,0.00000129,-0.000 62682,0.00057066,-0.00000146,0.00226271,0.00201480,-0.00000501,0.05047 242,0.00227039,-0.00113281,-0.00001114,-0.06045794,-0.11894754,0.00032 107,-0.00387586,-0.00071356,0.00090712,-0.00390706,-0.00073373,-0.0009 0179,-0.00051929,-0.00017200,0.00000276,-0.00057095,0.00095371,-0.0000 0064,-0.00200973,-0.00818347,0.00002871,0.06907044,0.12892939,-0.00000 536,-0.00001073,-0.00513972,0.00017793,0.00031727,-0.00859084,0.005448 10,0.00276214,0.00080642,-0.00542764,-0.00275302,0.00082313,0.00000141 ,0.00000275,0.00084477,0.00000177,-0.00000106,0.00066891,0.00000567,0. 00002873,0.00257137,-0.00020188,-0.00034608,0.00801596||0.00007351,0.0 0000308,-0.00000468,-0.00004784,-0.00000604,0.00004289,-0.00000130,0.0 0000578,-0.00007121,0.00000027,-0.00000454,0.00003109,-0.00002105,-0.0 0000761,0.00000451,-0.00002054,0.00000571,0.00001165,0.00000877,-0.000 01201,-0.00000869,0.00000819,0.00001563,-0.00000557|||@ AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 2 minutes 3.0 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 12:31:48 2019.