Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10046959/Gau-23778.inp" -scrdir="/home/scan-user-1/run/10046959/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23783. 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: ES64L-G09RevD.01 24-Apr-2013 4-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1661806.cx1/rwf ------------------------------------------------------------- # freq b3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read ------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=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; ----------------- trans frequencies ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.94633 -1.31852 0. Cl -0.00051 0.00014 1.62741 Cl -0.00051 0.00014 -1.62741 Cl -3.02491 -1.06749 0. Br 0.00143 -3.38627 0. Br -0.00051 3.38686 0. Cl 3.02436 1.06612 0. Al 0.9459 1.31834 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.946330 -1.318518 0.000000 2 17 0 -0.000511 0.000143 1.627410 3 17 0 -0.000511 0.000143 -1.627410 4 17 0 -3.024906 -1.067487 0.000000 5 35 0 0.001430 -3.386271 0.000000 6 35 0 -0.000511 3.386861 0.000000 7 17 0 3.024364 1.066122 0.000000 8 13 0 0.945904 1.318341 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.298239 0.000000 3 Cl 2.298239 3.254820 0.000000 4 Cl 2.093680 3.596563 3.596563 0.000000 5 Br 2.274610 3.757162 3.757162 3.812541 0.000000 6 Br 4.799496 3.757436 3.757436 5.384067 6.773132 7 Cl 4.631730 3.596477 3.596477 6.414511 5.381629 8 Al 3.245547 2.298219 2.298219 4.632441 4.798479 6 7 8 6 Br 0.000000 7 Cl 3.812571 0.000000 8 Al 2.274748 2.093707 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.946330 -1.318518 0.000000 2 17 0 -0.000511 0.000143 1.627410 3 17 0 -0.000511 0.000143 -1.627410 4 17 0 -3.024906 -1.067487 0.000000 5 35 0 0.001430 -3.386271 0.000000 6 35 0 -0.000511 3.386861 0.000000 7 17 0 3.024364 1.066122 0.000000 8 13 0 0.945904 1.318341 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236272 0.2264456 0.1891586 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 17 No pseudopotential on this center. 8 13 No pseudopotential on this center. ====================================================================================================== There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9348619387 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.62D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=45328560. 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) = -2352.41631610 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=45260458. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 1.58D-14 4.17D-09 XBig12= 1.01D+02 3.23D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.58D-14 4.17D-09 XBig12= 8.81D+00 8.52D-01. 24 vectors produced by pass 2 Test12= 1.58D-14 4.17D-09 XBig12= 1.70D-01 1.16D-01. 24 vectors produced by pass 3 Test12= 1.58D-14 4.17D-09 XBig12= 5.02D-03 1.60D-02. 24 vectors produced by pass 4 Test12= 1.58D-14 4.17D-09 XBig12= 6.45D-06 6.00D-04. 23 vectors produced by pass 5 Test12= 1.58D-14 4.17D-09 XBig12= 1.36D-08 2.93D-05. 6 vectors produced by pass 6 Test12= 1.58D-14 4.17D-09 XBig12= 1.46D-11 8.38D-07. 3 vectors produced by pass 7 Test12= 1.58D-14 4.17D-09 XBig12= 1.57D-14 3.30D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 152 with 24 vectors. Isotropic polarizability for W= 0.000000 104.85 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.59181-101.59179-101.53725-101.53724 -56.16347 Alpha occ. eigenvalues -- -56.16346 -9.52754 -9.52748 -9.47102 -9.47100 Alpha occ. eigenvalues -- -7.28551 -7.28549 -7.28463 -7.28462 -7.28120 Alpha occ. eigenvalues -- -7.28117 -7.23064 -7.23063 -7.22598 -7.22596 Alpha occ. eigenvalues -- -7.22576 -7.22575 -4.25131 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91063 -0.88774 -0.83731 -0.83557 -0.78030 Alpha occ. eigenvalues -- -0.77929 -0.51121 -0.50844 -0.46391 -0.43349 Alpha occ. eigenvalues -- -0.42999 -0.41234 -0.40894 -0.40139 -0.38860 Alpha occ. eigenvalues -- -0.37178 -0.35667 -0.35274 -0.34934 -0.34827 Alpha occ. eigenvalues -- -0.32583 -0.32052 -0.32036 -0.31844 Alpha virt. eigenvalues -- -0.06385 -0.04770 -0.03206 0.01407 0.01977 Alpha virt. eigenvalues -- 0.02805 0.03041 0.05050 0.08435 0.11545 Alpha virt. eigenvalues -- 0.13243 0.14620 0.15187 0.16966 0.18323 Alpha virt. eigenvalues -- 0.19610 0.27903 0.32940 0.33019 0.33245 Alpha virt. eigenvalues -- 0.33677 0.35196 0.37261 0.37425 0.37832 Alpha virt. eigenvalues -- 0.41237 0.43372 0.44139 0.47423 0.47872 Alpha virt. eigenvalues -- 0.49367 0.52525 0.53265 0.53313 0.53581 Alpha virt. eigenvalues -- 0.54348 0.55210 0.55376 0.58853 0.61789 Alpha virt. eigenvalues -- 0.61942 0.63474 0.63956 0.64573 0.64674 Alpha virt. eigenvalues -- 0.67044 0.68869 0.74327 0.79835 0.80542 Alpha virt. eigenvalues -- 0.81852 0.84458 0.84681 0.84804 0.85496 Alpha virt. eigenvalues -- 0.85650 0.86736 0.89812 0.95096 0.95466 Alpha virt. eigenvalues -- 0.96894 0.97992 1.05152 1.06562 1.09200 Alpha virt. eigenvalues -- 1.14459 1.25526 1.25849 19.29840 19.41017 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.59181-101.59179-101.53725-101.53724 -56.16347 1 1 Al 1S -0.00001 0.00000 0.00000 0.00000 0.61764 2 2S 0.00005 0.00000 0.00002 -0.00003 0.00681 3 2PX 0.00002 0.00000 0.00002 -0.00001 0.00002 4 2PY 0.00003 0.00000 0.00000 -0.00001 0.00007 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00033 0.00000 -0.00002 -0.00012 -0.00284 7 3PX -0.00029 0.00000 0.00031 -0.00008 -0.00012 8 3PY -0.00049 0.00000 -0.00003 0.00009 -0.00053 9 3PZ 0.00000 -0.00031 0.00000 0.00000 0.00000 10 4S -0.00159 0.00000 -0.00233 0.00128 -0.00019 11 4PX -0.00032 0.00000 0.00113 0.00023 0.00003 12 4PY -0.00080 0.00000 -0.00089 0.00035 -0.00043 13 4PZ 0.00000 -0.00061 0.00000 0.00000 0.00000 14 5D 0 -0.00002 0.00000 0.00001 0.00000 0.00010 15 5D+1 0.00000 -0.00009 0.00000 0.00000 0.00000 16 5D-1 0.00000 -0.00014 0.00000 0.00000 0.00000 17 5D+2 0.00003 0.00000 -0.00001 0.00000 -0.00006 18 5D-2 -0.00013 0.00000 -0.00002 0.00002 -0.00013 19 2 Cl 1S 0.70460 0.70461 -0.00011 -0.00006 -0.00002 20 2S 0.00895 0.00898 -0.00002 -0.00001 -0.00008 21 2PX 0.00000 0.00000 -0.00001 0.00001 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ -0.00005 -0.00005 0.00001 0.00001 0.00000 24 3S -0.00403 -0.00363 -0.00017 -0.00010 -0.00088 25 3PX 0.00000 0.00000 0.00005 -0.00008 0.00000 26 3PY 0.00000 0.00000 0.00002 -0.00003 0.00000 27 3PZ 0.00020 0.00016 -0.00004 -0.00002 0.00008 28 4S 0.00430 0.00296 0.00060 0.00036 0.00226 29 4PX 0.00000 0.00000 -0.00028 0.00047 0.00006 30 4PY 0.00000 0.00000 -0.00012 0.00021 0.00005 31 4PZ -0.00108 -0.00054 -0.00006 -0.00003 -0.00117 32 5D 0 0.00005 0.00003 0.00000 0.00000 0.00011 33 5D+1 0.00000 0.00000 0.00002 -0.00003 -0.00002 34 5D-1 0.00000 0.00000 0.00000 -0.00001 -0.00002 35 5D+2 -0.00001 -0.00002 0.00003 0.00002 -0.00003 36 5D-2 0.00004 0.00006 0.00002 0.00001 0.00014 37 3 Cl 1S 0.70460 -0.70461 -0.00011 -0.00006 -0.00002 38 2S 0.00895 -0.00898 -0.00002 -0.00001 -0.00008 39 2PX 0.00000 0.00000 -0.00001 0.00001 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ 0.00005 -0.00005 -0.00001 -0.00001 0.00000 42 3S -0.00403 0.00363 -0.00017 -0.00010 -0.00088 43 3PX 0.00000 0.00000 0.00005 -0.00008 0.00000 44 3PY 0.00000 0.00000 0.00002 -0.00003 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105 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 107 8 Al 1S 0.00000 0.00000 0.00001 0.00022 0.00000 108 2S -0.00002 0.00000 0.00015 -0.00756 -0.00006 109 2PX -0.00006 0.00000 -0.00011 -0.00409 -0.00010 110 2PY -0.00008 0.00000 -0.00001 -0.00012 -0.00048 111 2PZ 0.00000 -0.00012 0.00000 0.00000 0.00000 112 3S 0.00124 0.00000 -0.01564 0.05550 0.00138 113 3PX 0.00252 0.00000 -0.01640 0.04794 0.00150 114 3PY 0.00911 0.00000 -0.00017 0.00197 0.01337 115 3PZ 0.00000 0.01265 0.00000 0.00000 0.00000 116 4S -0.00168 0.00000 -0.00476 0.00437 -0.00252 117 4PX 0.00096 0.00000 -0.00733 -0.00208 0.00104 118 4PY 0.01715 0.00000 0.00002 0.00035 0.02651 119 4PZ 0.00000 0.01043 0.00000 0.00000 0.00000 120 5D 0 -0.00001 0.00000 0.00020 0.00110 -0.00001 121 5D+1 0.00000 0.00956 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00009 0.00000 0.00000 0.00000 123 5D+2 0.00190 0.00000 0.00139 0.00356 0.00123 124 5D-2 0.00845 0.00000 0.00002 0.00073 0.00913 101 102 103 104 105 101 4PZ 0.28442 102 5D 0 0.00000 0.00062 103 5D+1 0.00000 0.00000 0.00117 104 5D-1 0.00000 0.00000 0.00000 0.00003 105 5D+2 0.00000 0.00000 0.00000 0.00000 0.00184 106 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 107 8 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00002 0.00000 0.00000 -0.00004 109 2PX 0.00000 -0.00001 0.00000 0.00000 -0.00004 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ -0.00063 0.00000 -0.00001 0.00000 0.00000 112 3S 0.00000 0.00049 0.00000 0.00000 0.00132 113 3PX 0.00000 0.00047 0.00000 0.00000 0.00131 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00011 115 3PZ 0.01838 0.00000 0.00051 0.00000 0.00000 116 4S 0.00000 0.00000 0.00000 0.00000 0.00001 117 4PX 0.00000 0.00000 0.00000 0.00000 0.00002 118 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4PZ 0.01600 0.00000 0.00011 0.00000 0.00000 120 5D 0 0.00000 0.00008 0.00000 0.00000 0.00013 121 5D+1 0.01051 0.00000 0.00029 0.00000 0.00000 122 5D-1 0.00014 0.00000 0.00001 0.00001 0.00000 123 5D+2 0.00000 0.00012 0.00000 0.00000 0.00042 124 5D-2 0.00000 0.00001 0.00000 0.00000 0.00009 106 107 108 109 110 106 5D-2 0.00121 107 8 Al 1S 0.00000 2.13084 108 2S 0.00000 -0.13203 2.20079 109 2PX 0.00000 0.00000 0.00000 2.00643 110 2PY 0.00000 0.00000 0.00000 0.00000 2.00306 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00011 0.00014 -0.04506 0.00000 0.00000 113 3PX 0.00011 0.00000 0.00000 -0.00669 0.00000 114 3PY 0.00048 0.00000 0.00000 0.00000 -0.00511 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4S -0.00002 -0.00002 0.00007 0.00000 0.00000 117 4PX 0.00001 0.00000 0.00000 -0.00074 0.00000 118 4PY 0.00017 0.00000 0.00000 0.00000 -0.00081 119 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 5D 0 0.00001 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00007 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00022 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2PZ 1.99271 112 3S 0.00000 0.57553 113 3PX 0.00000 0.00000 0.24327 114 3PY 0.00000 0.00000 0.00000 0.22744 115 3PZ 0.00207 0.00000 0.00000 0.00000 0.13689 116 4S 0.00000 -0.02866 0.00000 0.00000 0.00000 117 4PX 0.00000 0.00000 -0.00527 0.00000 0.00000 118 4PY 0.00000 0.00000 0.00000 -0.00308 0.00000 119 4PZ -0.00122 0.00000 0.00000 0.00000 0.00998 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4S 0.04279 117 4PX 0.00000 0.03074 118 4PY 0.00000 0.00000 0.03560 119 4PZ 0.00000 0.00000 0.00000 0.02012 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00891 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 5D+1 0.01340 122 5D-1 0.00000 0.01415 123 5D+2 0.00000 0.00000 0.02035 124 5D-2 0.00000 0.00000 0.00000 0.02107 Gross orbital populations: 1 1 1 Al 1S 1.99969 2 2S 1.99530 3 2PX 1.98806 4 2PY 1.98756 5 2PZ 1.98714 6 3S 0.83722 7 3PX 0.48156 8 3PY 0.46501 9 3PZ 0.33153 10 4S -0.06846 11 4PX 0.04508 12 4PY 0.05380 13 4PZ 0.06870 14 5D 0 0.04077 15 5D+1 0.05970 16 5D-1 0.06475 17 5D+2 0.08538 18 5D-2 0.08437 19 2 Cl 1S 1.99964 20 2S 1.99720 21 2PX 1.99128 22 2PY 1.99067 23 2PZ 1.99077 24 3S 1.41452 25 3PX 1.26163 26 3PY 1.21381 27 3PZ 1.20443 28 4S 0.52865 29 4PX 0.56285 30 4PY 0.50998 31 4PZ 0.47997 32 5D 0 0.00321 33 5D+1 0.00349 34 5D-1 0.00533 35 5D+2 0.00078 36 5D-2 0.00094 37 3 Cl 1S 1.99964 38 2S 1.99720 39 2PX 1.99128 40 2PY 1.99067 41 2PZ 1.99077 42 3S 1.41452 43 3PX 1.26163 44 3PY 1.21381 45 3PZ 1.20443 46 4S 0.52865 47 4PX 0.56285 48 4PY 0.50998 49 4PZ 0.47997 50 5D 0 0.00321 51 5D+1 0.00349 52 5D-1 0.00533 53 5D+2 0.00078 54 5D-2 0.00094 55 4 Cl 1S 1.99965 56 2S 1.99704 57 2PX 1.98992 58 2PY 1.99158 59 2PZ 1.99163 60 3S 1.40947 61 3PX 1.11638 62 3PY 1.26799 63 3PZ 1.25882 64 4S 0.52487 65 4PX 0.37494 66 4PY 0.61504 67 4PZ 0.63509 68 5D 0 0.00176 69 5D+1 0.00210 70 5D-1 0.00005 71 5D+2 0.00515 72 5D-2 0.00235 73 5 Br 1S 0.48107 74 2S 1.47918 75 3PX 0.95338 76 3PY 0.84780 77 3PZ 0.96790 78 4PX 0.84887 79 4PY 0.65405 80 4PZ 0.91757 81 6 Br 1S 0.48107 82 2S 1.47918 83 3PX 0.95346 84 3PY 0.84769 85 3PZ 0.96790 86 4PX 0.84905 87 4PY 0.65393 88 4PZ 0.91759 89 7 Cl 1S 1.99965 90 2S 1.99704 91 2PX 1.98992 92 2PY 1.99158 93 2PZ 1.99163 94 3S 1.40947 95 3PX 1.11639 96 3PY 1.26797 97 3PZ 1.25882 98 4S 0.52488 99 4PX 0.37498 100 4PY 0.61502 101 4PZ 0.63509 102 5D 0 0.00176 103 5D+1 0.00210 104 5D-1 0.00005 105 5D+2 0.00515 106 5D-2 0.00235 107 8 Al 1S 1.99969 108 2S 1.99530 109 2PX 1.98806 110 2PY 1.98756 111 2PZ 1.98714 112 3S 0.83721 113 3PX 0.48146 114 3PY 0.46507 115 3PZ 0.33152 116 4S -0.06841 117 4PX 0.04515 118 4PY 0.05373 119 4PZ 0.06870 120 5D 0 0.04077 121 5D+1 0.05971 122 5D-1 0.06474 123 5D+2 0.08538 124 5D-2 0.08434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291243 0.199118 0.199118 0.419942 0.448376 -0.001684 2 Cl 0.199118 16.883979 -0.050007 -0.018494 -0.018029 -0.018019 3 Cl 0.199118 -0.050007 16.883979 -0.018494 -0.018029 -0.018019 4 Cl 0.419942 -0.018494 -0.018494 16.822841 -0.017318 0.000002 5 Br 0.448376 -0.018029 -0.018029 -0.017318 6.756482 -0.000003 6 Br -0.001684 -0.018019 -0.018019 0.000002 -0.000003 6.756564 7 Cl -0.004649 -0.018498 -0.018498 -0.000003 0.000002 -0.017318 8 Al -0.044287 0.199114 0.199114 -0.004649 -0.001674 0.448347 7 8 1 Al -0.004649 -0.044287 2 Cl -0.018498 0.199114 3 Cl -0.018498 0.199114 4 Cl -0.000003 -0.004649 5 Br 0.000002 -0.001674 6 Br -0.017318 0.448347 7 Cl 16.822895 0.419926 8 Al 0.419926 11.291246 Mulliken charges: 1 1 Al 0.492824 2 Cl -0.159164 3 Cl -0.159164 4 Cl -0.183826 5 Br -0.149806 6 Br -0.149869 7 Cl -0.183856 8 Al 0.492862 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492824 2 Cl -0.159164 3 Cl -0.159164 4 Cl -0.183826 5 Br -0.149806 6 Br -0.149869 7 Cl -0.183856 8 Al 0.492862 APT charges: 1 1 Al 1.822801 2 Cl -0.722681 3 Cl -0.722681 4 Cl -0.580653 5 Br -0.519452 6 Br -0.519475 7 Cl -0.580643 8 Al 1.822783 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822801 2 Cl -0.722681 3 Cl -0.722681 4 Cl -0.580653 5 Br -0.519452 6 Br -0.519475 7 Cl -0.580643 8 Al 1.822783 Electronic spatial extent (au): = 2637.0473 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0013 Y= -0.0003 Z= 0.0000 Tot= 0.0014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.8523 YY= -116.6782 ZZ= -102.9078 XY= -0.8453 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3729 YY= -5.1987 ZZ= 8.5716 XY= -0.8453 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0353 YYY= 0.0055 ZZZ= 0.0000 XYY= 0.0094 XXY= 0.0088 XXZ= 0.0000 XZZ= 0.0092 YZZ= 0.0054 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1718.9606 YYYY= -2782.1161 ZZZZ= -521.4500 XXXY= -371.1333 XXXZ= 0.0000 YYYX= -363.3566 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -735.8044 XXZZ= -364.0360 YYZZ= -530.6707 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -103.7647 N-N= 8.239348619387D+02 E-N=-7.231297661407D+03 KE= 2.329924365379D+03 Symmetry A' KE= 1.735906745413D+03 Symmetry A" KE= 5.940176199656D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.591810 137.057719 2 O -101.591789 137.060766 3 O -101.537253 137.060316 4 O -101.537239 137.060771 5 O -56.163474 79.221845 6 O -56.163456 79.224103 7 O -9.527537 21.697825 8 O -9.527481 21.705349 9 O -9.471018 21.704414 10 O -9.470995 21.706497 11 O -7.285510 20.529866 12 O -7.285495 20.532904 13 O -7.284629 20.537376 14 O -7.284622 20.540020 15 O -7.281199 20.542524 16 O -7.281168 20.547701 17 O -7.230640 20.535372 18 O -7.230627 20.535401 19 O -7.225976 20.546585 20 O -7.225963 20.546669 21 O -7.225762 20.544433 22 O -7.225747 20.545228 23 O -4.251315 10.834701 24 O -4.251299 10.838065 25 O -2.805303 9.814136 26 O -2.805300 9.814084 27 O -2.804513 9.805544 28 O -2.804480 9.805811 29 O -2.802801 9.804086 30 O -2.802791 9.805567 31 O -0.910632 2.878639 32 O -0.887739 3.150146 33 O -0.837314 3.022842 34 O -0.835574 3.070366 35 O -0.780297 0.524422 36 O -0.779286 0.532347 37 O -0.511211 1.854067 38 O -0.508437 2.053885 39 O -0.463906 2.082115 40 O -0.433490 1.941595 41 O -0.429991 1.976721 42 O -0.412343 2.468719 43 O -0.408937 2.056691 44 O -0.401392 2.255056 45 O -0.388597 1.283988 46 O -0.371781 1.568373 47 O -0.356666 2.125580 48 O -0.352741 1.983474 49 O -0.349343 2.056206 50 O -0.348273 2.295642 51 O -0.325831 0.731375 52 O -0.320516 0.794606 53 O -0.320360 0.849696 54 O -0.318444 0.899952 55 V -0.063853 1.935295 56 V -0.047698 2.318931 57 V -0.032060 1.323947 58 V 0.014068 1.011530 59 V 0.019770 1.490651 60 V 0.028046 1.484508 61 V 0.030408 1.265587 62 V 0.050505 1.089442 63 V 0.084350 1.048891 64 V 0.115449 1.120578 65 V 0.132433 1.262391 66 V 0.146199 1.227051 67 V 0.151866 1.472728 68 V 0.169659 1.450724 69 V 0.183235 1.456735 70 V 0.196104 0.994377 71 V 0.279033 1.479844 72 V 0.329401 1.758197 73 V 0.330190 2.238199 74 V 0.332449 1.668284 75 V 0.336773 1.487593 76 V 0.351961 1.518689 77 V 0.372606 1.271915 78 V 0.374253 1.341175 79 V 0.378318 2.008648 80 V 0.412375 2.011105 81 V 0.433721 1.719011 82 V 0.441389 1.611731 83 V 0.474233 2.240804 84 V 0.478716 2.155191 85 V 0.493666 2.501037 86 V 0.525248 1.691018 87 V 0.532651 2.208918 88 V 0.533129 2.742121 89 V 0.535812 1.855073 90 V 0.543482 2.415604 91 V 0.552098 2.532495 92 V 0.553762 2.902305 93 V 0.588531 1.639231 94 V 0.617891 2.013996 95 V 0.619424 2.106394 96 V 0.634737 3.032230 97 V 0.639556 2.268621 98 V 0.645731 2.182308 99 V 0.646739 1.888754 100 V 0.670444 3.285978 101 V 0.688691 2.780765 102 V 0.743266 2.605137 103 V 0.798351 2.667682 104 V 0.805418 2.650472 105 V 0.818515 2.694621 106 V 0.844582 2.685772 107 V 0.846807 2.638293 108 V 0.848039 2.656915 109 V 0.854960 2.642680 110 V 0.856499 2.640596 111 V 0.867362 2.667628 112 V 0.898118 2.660237 113 V 0.950961 2.669334 114 V 0.954662 2.688967 115 V 0.968940 2.734352 116 V 0.979921 2.694645 117 V 1.051516 3.076208 118 V 1.065618 3.291951 119 V 1.091996 2.864047 120 V 1.144590 2.931066 121 V 1.255255 3.174525 122 V 1.258487 3.168181 123 V 19.298401 4.376359 124 V 19.410168 4.380338 Total kinetic energy from orbitals= 2.329924365379D+03 Exact polarizability: 109.418 -3.629 126.947 0.000 0.000 78.173 Approx polarizability: 149.262 -17.834 165.627 0.000 0.000 111.065 ******************************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: trans frequencies Storage needed: 46708 in NPA, 61958 in NBO ( 917503600 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.60921 2 Al 1 S Cor( 2S) 1.99944 -4.77039 3 Al 1 S Val( 3S) 0.63383 -0.22835 4 Al 1 S Ryd( 4S) 0.00112 0.18511 5 Al 1 px Cor( 2p) 1.99995 -2.79961 6 Al 1 px Val( 3p) 0.33249 -0.03376 7 Al 1 px Ryd( 4p) 0.00730 0.19254 8 Al 1 py Cor( 2p) 1.99994 -2.80112 9 Al 1 py Val( 3p) 0.34485 -0.01015 10 Al 1 py Ryd( 4p) 0.00794 0.21861 11 Al 1 pz Cor( 2p) 1.99992 -2.80335 12 Al 1 pz Val( 3p) 0.29870 -0.06806 13 Al 1 pz Ryd( 4p) 0.00415 0.14225 14 Al 1 dxy Ryd( 3d) 0.01556 0.46805 15 Al 1 dxz Ryd( 3d) 0.00964 0.44089 16 Al 1 dyz Ryd( 3d) 0.00977 0.46637 17 Al 1 dx2y2 Ryd( 3d) 0.01394 0.51157 18 Al 1 dz2 Ryd( 3d) 0.00509 0.46663 19 Cl 2 S Cor( 1S) 2.00000 -100.72227 20 Cl 2 S Cor( 2S) 1.99979 -10.05687 21 Cl 2 S Val( 3S) 1.86632 -1.13328 22 Cl 2 S Ryd( 4S) 0.00066 0.70258 23 Cl 2 px Cor( 2p) 1.99997 -7.27792 24 Cl 2 px Val( 3p) 1.88935 -0.40332 25 Cl 2 px Ryd( 4p) 0.00014 0.55302 26 Cl 2 py Cor( 2p) 1.99995 -7.27925 27 Cl 2 py Val( 3p) 1.82650 -0.40901 28 Cl 2 py Ryd( 4p) 0.00014 0.59934 29 Cl 2 pz Cor( 2p) 1.99997 -7.27987 30 Cl 2 pz Val( 3p) 1.84077 -0.42390 31 Cl 2 pz Ryd( 4p) 0.00024 0.52246 32 Cl 2 dxy Ryd( 3d) 0.00045 0.85526 33 Cl 2 dxz Ryd( 3d) 0.00196 0.86077 34 Cl 2 dyz Ryd( 3d) 0.00271 0.90923 35 Cl 2 dx2y2 Ryd( 3d) 0.00031 0.81490 36 Cl 2 dz2 Ryd( 3d) 0.00193 0.83365 37 Cl 3 S Cor( 1S) 2.00000 -100.72227 38 Cl 3 S Cor( 2S) 1.99979 -10.05687 39 Cl 3 S Val( 3S) 1.86632 -1.13328 40 Cl 3 S Ryd( 4S) 0.00066 0.70258 41 Cl 3 px Cor( 2p) 1.99997 -7.27792 42 Cl 3 px Val( 3p) 1.88935 -0.40332 43 Cl 3 px Ryd( 4p) 0.00014 0.55302 44 Cl 3 py Cor( 2p) 1.99995 -7.27925 45 Cl 3 py Val( 3p) 1.82650 -0.40901 46 Cl 3 py Ryd( 4p) 0.00014 0.59934 47 Cl 3 pz Cor( 2p) 1.99997 -7.27987 48 Cl 3 pz Val( 3p) 1.84077 -0.42390 49 Cl 3 pz Ryd( 4p) 0.00024 0.52246 50 Cl 3 dxy Ryd( 3d) 0.00045 0.85526 51 Cl 3 dxz Ryd( 3d) 0.00196 0.86077 52 Cl 3 dyz Ryd( 3d) 0.00271 0.90923 53 Cl 3 dx2y2 Ryd( 3d) 0.00031 0.81490 54 Cl 3 dz2 Ryd( 3d) 0.00193 0.83365 55 Cl 4 S Cor( 1S) 2.00000 -100.87468 56 Cl 4 S Cor( 2S) 1.99977 -9.78047 57 Cl 4 S Val( 3S) 1.88586 -1.09767 58 Cl 4 S Ryd( 4S) 0.00018 0.68556 59 Cl 4 px Cor( 2p) 1.99994 -7.22626 60 Cl 4 px Val( 3p) 1.74349 -0.37614 61 Cl 4 px Ryd( 4p) 0.00122 0.49157 62 Cl 4 py Cor( 2p) 1.99998 -7.22193 63 Cl 4 py Val( 3p) 1.92768 -0.34174 64 Cl 4 py Ryd( 4p) 0.00035 0.55420 65 Cl 4 pz Cor( 2p) 1.99999 -7.22210 66 Cl 4 pz Val( 3p) 1.92293 -0.34334 67 Cl 4 pz Ryd( 4p) 0.00035 0.50878 68 Cl 4 dxy Ryd( 3d) 0.00141 0.89713 69 Cl 4 dxz Ryd( 3d) 0.00128 0.88573 70 Cl 4 dyz Ryd( 3d) 0.00003 0.85214 71 Cl 4 dx2y2 Ryd( 3d) 0.00248 1.00674 72 Cl 4 dz2 Ryd( 3d) 0.00084 0.90598 73 Br 5 S Val( 4S) 1.89090 -0.71011 74 Br 5 S Ryd( 5S) 0.00002 19.04939 75 Br 5 px Val( 4p) 1.88335 -0.31408 76 Br 5 px Ryd( 5p) 0.00039 0.58031 77 Br 5 py Val( 4p) 1.70226 -0.32733 78 Br 5 py Ryd( 5p) 0.00084 0.59601 79 Br 5 pz Val( 4p) 1.91944 -0.31195 80 Br 5 pz Ryd( 5p) 0.00023 0.55459 81 Br 6 S Val( 4S) 1.89092 -0.71011 82 Br 6 S Ryd( 5S) 0.00002 19.04908 83 Br 6 px Val( 4p) 1.88351 -0.31406 84 Br 6 px Ryd( 5p) 0.00039 0.58035 85 Br 6 py Val( 4p) 1.70209 -0.32733 86 Br 6 py Ryd( 5p) 0.00084 0.59600 87 Br 6 pz Val( 4p) 1.91946 -0.31194 88 Br 6 pz Ryd( 5p) 0.00023 0.55460 89 Cl 7 S Cor( 1S) 2.00000 -100.87468 90 Cl 7 S Cor( 2S) 1.99977 -9.78045 91 Cl 7 S Val( 3S) 1.88586 -1.09766 92 Cl 7 S Ryd( 4S) 0.00018 0.68558 93 Cl 7 px Cor( 2p) 1.99994 -7.22625 94 Cl 7 px Val( 3p) 1.74352 -0.37612 95 Cl 7 px Ryd( 4p) 0.00122 0.49160 96 Cl 7 py Cor( 2p) 1.99998 -7.22191 97 Cl 7 py Val( 3p) 1.92766 -0.34174 98 Cl 7 py Ryd( 4p) 0.00035 0.55417 99 Cl 7 pz Cor( 2p) 1.99999 -7.22209 100 Cl 7 pz Val( 3p) 1.92294 -0.34333 101 Cl 7 pz Ryd( 4p) 0.00035 0.50879 102 Cl 7 dxy Ryd( 3d) 0.00141 0.89720 103 Cl 7 dxz Ryd( 3d) 0.00128 0.88573 104 Cl 7 dyz Ryd( 3d) 0.00003 0.85215 105 Cl 7 dx2y2 Ryd( 3d) 0.00248 1.00667 106 Cl 7 dz2 Ryd( 3d) 0.00084 0.90600 107 Al 8 S Cor( 1S) 2.00000 -55.60923 108 Al 8 S Cor( 2S) 1.99944 -4.77038 109 Al 8 S Val( 3S) 0.63385 -0.22835 110 Al 8 S Ryd( 4S) 0.00112 0.18504 111 Al 8 px Cor( 2p) 1.99995 -2.79961 112 Al 8 px Val( 3p) 0.33244 -0.03381 113 Al 8 px Ryd( 4p) 0.00729 0.19248 114 Al 8 py Cor( 2p) 1.99994 -2.80112 115 Al 8 py Val( 3p) 0.34487 -0.01014 116 Al 8 py Ryd( 4p) 0.00794 0.21871 117 Al 8 pz Cor( 2p) 1.99992 -2.80336 118 Al 8 pz Val( 3p) 0.29869 -0.06805 119 Al 8 pz Ryd( 4p) 0.00415 0.14226 120 Al 8 dxy Ryd( 3d) 0.01555 0.46802 121 Al 8 dxz Ryd( 3d) 0.00964 0.44094 122 Al 8 dyz Ryd( 3d) 0.00977 0.46634 123 Al 8 dx2y2 Ryd( 3d) 0.01394 0.51159 124 Al 8 dz2 Ryd( 3d) 0.00509 0.46662 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.31639 9.99924 1.60987 0.07450 11.68361 Cl 2 -0.43117 9.99969 7.42295 0.00853 17.43117 Cl 3 -0.43117 9.99969 7.42295 0.00853 17.43117 Cl 4 -0.48778 9.99968 7.47996 0.00814 17.48778 Br 5 -0.39742 28.00000 7.39595 0.00147 35.39742 Br 6 -0.39745 28.00000 7.39597 0.00147 35.39745 Cl 7 -0.48780 9.99968 7.47998 0.00814 17.48780 Al 8 1.31641 9.99924 1.60986 0.07450 11.68359 ======================================================================= * Total * 0.00000 115.99721 47.81749 0.18530 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99721 ( 99.9953% of 60) Valence 47.81749 ( 99.6198% of 48) Natural Minimal Basis 163.81470 ( 99.8870% of 164) Natural Rydberg Basis 0.18530 ( 0.1130% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Cl 2 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 3 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 4 [core]3S( 1.89)3p( 5.59)3d( 0.01) Br 5 [core]4S( 1.89)4p( 5.51) Br 6 [core]4S( 1.89)4p( 5.51) Cl 7 [core]3S( 1.89)3p( 5.59)3d( 0.01) Al 8 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) 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) 1.90 162.96700 1.03300 30 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99719 ( 99.995% of 60) Valence Lewis 46.96981 ( 97.854% of 48) ================== ============================ Total Lewis 162.96700 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84700 ( 0.516% of 164) Rydberg non-Lewis 0.18601 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03300 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96824) BD ( 1)Al 1 -Cl 2 ( 12.06%) 0.3472*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0002 -0.3173 -0.0080 0.0002 -0.4336 -0.0138 -0.0002 -0.6894 -0.0461 -0.0833 -0.0898 -0.1204 0.0267 -0.0447 ( 87.94%) 0.9378*Cl 2 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 0.4073 0.0003 0.0000 0.5772 0.0005 0.0000 0.5215 -0.0048 -0.0096 -0.0179 -0.0253 0.0034 -0.0175 2. (1.96824) BD ( 1)Al 1 -Cl 3 ( 12.06%) 0.3472*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0002 -0.3173 -0.0080 0.0002 -0.4336 -0.0138 0.0002 0.6894 0.0461 -0.0833 0.0898 0.1204 0.0267 -0.0447 ( 87.94%) 0.9378*Cl 3 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 0.4073 0.0003 0.0000 0.5772 0.0005 0.0000 -0.5215 0.0048 -0.0096 0.0179 0.0253 0.0034 -0.0175 3. (1.97671) BD ( 1)Al 1 -Cl 4 ( 17.32%) 0.4162*Al 1 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 -0.0001 -0.8174 -0.0505 0.0000 0.0577 0.0063 0.0000 0.0000 0.0000 -0.0450 0.0000 0.0000 0.1392 -0.0702 ( 82.68%) 0.9093*Cl 4 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.8357 -0.0247 0.0000 -0.0959 0.0059 0.0000 0.0000 0.0000 -0.0081 0.0000 0.0000 0.0366 -0.0212 4. (1.96927) BD ( 1)Al 1 -Br 5 ( 21.10%) 0.4594*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0001 0.0000 0.3063 0.0243 -0.0001 -0.7620 -0.0547 0.0000 0.0000 0.0000 -0.1165 0.0000 0.0000 -0.0860 -0.0674 ( 78.90%) 0.8883*Br 5 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 -0.3614 -0.0122 0.8076 0.0217 0.0000 0.0000 5. (1.96824) BD ( 1)Cl 2 -Al 8 ( 87.94%) 0.9378*Cl 2 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4770 0.0078 0.0000 0.4075 0.0003 0.0000 0.5771 0.0005 0.0000 -0.5215 0.0048 0.0096 -0.0179 -0.0253 -0.0034 0.0175 ( 12.06%) 0.3472*Al 8 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0002 -0.3176 -0.0081 0.0002 -0.4334 -0.0138 0.0002 0.6894 0.0461 0.0833 -0.0899 -0.1203 -0.0266 0.0447 6. (1.96824) BD ( 1)Cl 3 -Al 8 ( 87.94%) 0.9378*Cl 3 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4770 0.0078 0.0000 0.4075 0.0003 0.0000 0.5771 0.0005 0.0000 0.5215 -0.0048 0.0096 0.0179 0.0253 -0.0034 0.0175 ( 12.06%) 0.3472*Al 8 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0002 -0.3176 -0.0081 0.0002 -0.4334 -0.0138 -0.0002 -0.6894 -0.0461 0.0833 0.0899 0.1203 -0.0266 0.0447 7. (1.96927) BD ( 1)Br 6 -Al 8 ( 78.90%) 0.8882*Br 6 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 -0.3608 -0.0122 0.8079 0.0217 0.0000 0.0000 ( 21.10%) 0.4594*Al 8 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0001 0.0000 0.3059 0.0243 -0.0001 -0.7622 -0.0547 0.0000 0.0000 0.0000 0.1163 0.0000 0.0000 0.0861 0.0674 8. (1.97670) BD ( 1)Cl 7 -Al 8 ( 82.68%) 0.9093*Cl 7 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 0.8356 -0.0247 0.0000 -0.0964 0.0060 0.0000 0.0000 0.0000 0.0081 0.0000 0.0000 -0.0366 0.0212 ( 17.32%) 0.4162*Al 8 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 -0.0001 -0.8174 -0.0505 0.0000 0.0581 0.0063 0.0000 0.0000 0.0000 0.0452 0.0000 0.0000 -0.1391 0.0702 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 10. (1.99943) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0006 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0001 11. (1.99995) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99994) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 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 13. (1.99991) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 14. (2.00000) CR ( 1)Cl 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 15. (1.99979) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99997) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 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 17. (1.99995) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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. (1.99997) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99979) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99997) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99995) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99977) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99994) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 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 27. (1.99998) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 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 28. (1.99999) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (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 30. (1.99977) CR ( 2)Cl 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99994) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 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 32. (1.99998) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Al 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 35. (1.99943) CR ( 2)Al 8 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 -0.0006 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 36. (1.99995) CR ( 3)Al 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99994) CR ( 4)Al 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 -1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99991) CR ( 5)Al 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 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 39. (1.98242) LP ( 1)Cl 2 s( 54.49%)p 0.83( 45.49%)d 0.00( 0.03%) 0.0000 -0.0002 0.7381 -0.0089 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.6744 -0.0037 0.0004 0.0000 0.0000 -0.0001 -0.0171 40. (1.95290) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.8167 0.0047 0.0000 -0.5765 -0.0032 0.0000 0.0002 0.0000 0.0000 -0.0189 0.0132 0.0000 0.0000 41. (1.98242) LP ( 1)Cl 3 s( 54.49%)p 0.83( 45.49%)d 0.00( 0.03%) 0.0000 -0.0002 0.7381 -0.0089 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.6744 0.0037 0.0004 0.0000 0.0000 -0.0001 -0.0171 42. (1.95290) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.8167 0.0047 0.0000 -0.5765 -0.0032 0.0000 -0.0002 0.0000 0.0000 0.0189 -0.0132 0.0000 0.0000 43. (1.98350) LP ( 1)Cl 4 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 -0.0002 -0.5337 0.0081 0.0000 0.0716 -0.0017 0.0000 0.0000 0.0000 0.0026 0.0000 0.0000 -0.0109 0.0066 44. (1.93148) LP ( 2)Cl 4 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0087 -0.0007 0.0000 -0.1195 -0.0014 0.0000 -0.9924 -0.0109 0.0000 0.0000 0.0000 -0.0244 0.0000 0.0000 -0.0050 0.0004 45. (1.92440) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 0.0249 -0.0028 0.0000 0.0000 46. (1.97997) LP ( 1)Br 5 s( 78.29%)p 0.28( 21.71%) 0.8848 -0.0005 0.2113 0.0009 -0.4152 -0.0017 0.0000 0.0000 47. (1.92814) LP ( 2)Br 5 s( 0.04%)p99.99( 99.96%) 0.0206 0.0003 -0.9081 0.0080 -0.4182 0.0038 0.0000 0.0000 48. (1.91963) LP ( 3)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0099 49. (1.97997) LP ( 1)Br 6 s( 78.30%)p 0.28( 21.70%) 0.8849 -0.0005 -0.2111 -0.0009 0.4153 0.0017 0.0000 0.0000 50. (1.92815) LP ( 2)Br 6 s( 0.04%)p99.99( 99.96%) 0.0207 0.0003 0.9084 -0.0080 0.4176 -0.0038 0.0000 0.0000 51. (1.91964) LP ( 3)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0099 52. (1.98350) LP ( 1)Cl 7 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0002 0.5336 -0.0081 0.0000 -0.0719 0.0017 0.0000 0.0000 0.0000 0.0026 0.0000 0.0000 -0.0109 0.0066 53. (1.93148) LP ( 2)Cl 7 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0087 -0.0007 0.0000 0.1201 0.0014 0.0000 0.9924 0.0109 0.0000 0.0000 0.0000 -0.0244 0.0000 0.0000 -0.0050 0.0004 54. (1.92441) LP ( 3)Cl 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 -0.0249 0.0028 0.0000 0.0000 55. (0.02590) RY*( 1)Al 1 s( 0.14%)p99.99( 20.38%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0218 0.0000 -0.1097 0.2052 0.0000 -0.1660 0.3495 0.0000 0.0000 0.0000 0.8130 0.0000 0.0000 -0.2232 0.2899 56. (0.02302) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.85%)d 4.04( 80.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2209 0.3869 0.0000 0.5464 0.7092 0.0000 0.0000 57. (0.02014) RY*( 3)Al 1 s( 0.03%)p99.99( 36.64%)d99.99( 63.34%) 0.0000 0.0000 -0.0015 0.0158 0.0000 0.1465 -0.4765 0.0000 -0.0959 0.3297 0.0000 0.0000 0.0000 0.1999 0.0000 0.0000 0.7698 -0.0286 58. (0.00828) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.20%)d82.49( 98.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.1094 0.0000 0.8154 -0.5685 0.0000 0.0000 59. (0.00520) RY*( 5)Al 1 s( 1.93%)p33.60( 64.83%)d17.23( 33.24%) 0.0000 0.0000 0.0071 0.1387 0.0000 -0.0292 -0.3983 0.0000 0.0269 0.6986 0.0000 0.0000 0.0000 -0.3567 0.0000 0.0000 -0.4436 0.0914 60. (0.00311) RY*( 6)Al 1 s( 4.62%)p10.36( 47.88%)d10.27( 47.49%) 0.0000 0.0000 0.0172 0.2143 0.0000 0.0125 0.6239 0.0000 -0.0111 0.2988 0.0000 0.0000 0.0000 -0.3594 0.0000 0.0000 0.3607 0.4644 61. (0.00206) RY*( 7)Al 1 s( 0.00%)p 1.00( 83.46%)d 0.20( 16.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9133 0.0000 -0.1429 -0.3807 0.0000 0.0000 62. (0.00187) RY*( 8)Al 1 s( 8.11%)p 3.07( 24.90%)d 8.26( 66.99%) 0.0000 0.0000 -0.0222 0.2839 0.0000 0.0352 0.3749 0.0000 0.0436 0.3246 0.0000 0.0000 0.0000 0.0732 0.0000 0.0000 0.0366 -0.8144 63. (0.00068) RY*( 9)Al 1 s( 85.30%)p 0.14( 12.35%)d 0.03( 2.35%) 0.0000 0.0000 -0.0038 0.9236 0.0000 -0.0293 -0.1978 0.0000 -0.0207 -0.2882 0.0000 0.0000 0.0000 0.0889 0.0000 0.0000 -0.0336 0.1203 64. (0.00039) RY*( 1)Cl 2 s( 0.33%)p27.15( 9.01%)d99.99( 90.66%) 0.0000 0.0000 -0.0006 0.0576 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.2994 0.3828 0.0001 -0.0001 -0.2558 -0.8334 65. (0.00035) RY*( 2)Cl 2 s( 67.51%)p 0.22( 14.79%)d 0.26( 17.70%) 0.0000 0.0000 0.0005 0.8216 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0104 -0.3844 0.0452 0.0001 -0.0002 0.4085 0.0900 66. (0.00026) RY*( 3)Cl 2 s( 10.71%)p 0.32( 3.42%)d 8.02( 85.87%) 0.0000 0.0000 0.0003 0.3273 0.0000 0.0000 0.0004 0.0000 0.0000 0.0003 0.0000 0.0073 -0.1847 -0.3871 0.0000 0.0002 -0.8257 0.1644 67. (0.00026) RY*( 4)Cl 2 s( 0.00%)p 1.00( 9.38%)d 9.66( 90.62%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0236 -0.1877 0.0000 0.0347 -0.2384 0.0000 0.0000 0.0000 0.0000 0.5121 0.8025 0.0000 0.0000 68. (0.00018) RY*( 5)Cl 2 s( 0.00%)p 1.00( 47.79%)d 1.09( 52.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 -0.4307 0.0000 -0.0157 -0.5404 0.0000 0.0000 0.0001 0.0003 0.4619 -0.5557 -0.0006 0.0004 69. (0.00014) RY*( 6)Cl 2 s( 0.00%)p 1.00( 43.42%)d 1.30( 56.58%) 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0187 -0.4683 0.0000 0.0008 -0.4632 0.0000 0.0000 0.0001 -0.0002 -0.7212 0.2136 -0.0002 -0.0002 70. (0.00015) RY*( 7)Cl 2 s( 12.82%)p 2.89( 37.08%)d 3.91( 50.11%) 0.0000 0.0000 -0.0091 0.3579 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0004 0.0000 0.0220 0.6085 0.6356 -0.0002 0.0002 -0.2569 0.1764 71. (0.00005) RY*( 8)Cl 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 72. (0.00002) RY*( 9)Cl 2 s( 8.62%)p 4.15( 35.83%)d 6.44( 55.55%) 73. (0.00039) RY*( 1)Cl 3 s( 0.33%)p27.15( 9.01%)d99.99( 90.66%) 0.0000 0.0000 -0.0006 0.0576 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0216 0.2994 0.3828 -0.0001 0.0001 -0.2558 -0.8334 74. (0.00035) RY*( 2)Cl 3 s( 67.51%)p 0.22( 14.79%)d 0.26( 17.70%) 0.0000 0.0000 0.0005 0.8216 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0104 0.3844 0.0452 -0.0001 0.0002 0.4085 0.0900 75. (0.00026) RY*( 3)Cl 3 s( 10.71%)p 0.32( 3.42%)d 8.02( 85.87%) 0.0000 0.0000 0.0003 0.3273 0.0000 0.0000 0.0004 0.0000 0.0000 0.0003 0.0000 -0.0073 0.1847 -0.3871 0.0000 -0.0002 -0.8257 0.1644 76. (0.00026) RY*( 4)Cl 3 s( 0.00%)p 1.00( 9.38%)d 9.66( 90.62%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0236 -0.1877 0.0000 0.0347 -0.2384 0.0000 0.0000 0.0000 0.0000 -0.5121 -0.8025 0.0000 0.0000 77. (0.00018) RY*( 5)Cl 3 s( 0.00%)p 1.00( 47.79%)d 1.09( 52.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0090 0.4307 0.0000 0.0157 0.5404 0.0000 0.0000 0.0001 -0.0003 0.4619 -0.5557 0.0006 -0.0004 78. (0.00014) RY*( 6)Cl 3 s( 0.00%)p 1.00( 43.42%)d 1.30( 56.58%) 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0187 -0.4683 0.0000 0.0008 -0.4632 0.0000 0.0000 -0.0001 -0.0002 0.7212 -0.2136 -0.0002 -0.0002 79. (0.00015) RY*( 7)Cl 3 s( 12.82%)p 2.89( 37.08%)d 3.91( 50.11%) 0.0000 0.0000 -0.0091 0.3579 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0004 0.0000 -0.0220 -0.6085 0.6356 0.0002 -0.0002 -0.2569 0.1764 80. (0.00005) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 81. (0.00002) RY*( 9)Cl 3 s( 8.62%)p 4.15( 35.83%)d 6.44( 55.55%) 82. (0.00027) RY*( 1)Cl 4 s( 60.52%)p 0.15( 9.08%)d 0.50( 30.40%) 0.0000 0.0000 0.0013 0.7779 0.0000 0.0042 0.2626 0.0000 -0.0164 0.1469 0.0000 0.0000 0.0000 0.5100 0.0000 0.0000 0.1784 0.1098 83. (0.00015) RY*( 2)Cl 4 s( 7.95%)p 2.80( 22.30%)d 8.77( 69.74%) 0.0000 0.0000 -0.0082 0.2819 0.0000 -0.0274 0.0518 0.0000 0.0116 0.4685 0.0000 0.0000 0.0000 -0.6462 0.0000 0.0000 0.3828 -0.3652 84. (0.00011) RY*( 3)Cl 4 s( 0.00%)p 1.00( 45.99%)d 1.17( 54.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 -0.6781 0.0000 0.7278 -0.1017 0.0000 0.0000 85. (0.00012) RY*( 4)Cl 4 s( 1.20%)p49.47( 59.30%)d32.95( 39.50%) 0.0000 0.0000 0.0100 0.1090 0.0000 0.0386 0.7491 0.0000 0.0083 -0.1741 0.0000 0.0000 0.0000 -0.4013 0.0000 0.0000 -0.4273 0.2266 86. (0.00007) RY*( 5)Cl 4 s( 0.00%)p 1.00( 50.20%)d 0.99( 49.80%) 87. (0.00004) RY*( 6)Cl 4 s( 7.22%)p 9.96( 71.88%)d 2.90( 20.90%) 88. (0.00001) RY*( 7)Cl 4 s( 0.00%)p 1.00( 3.87%)d24.81( 96.13%) 89. (0.00000) RY*( 8)Cl 4 s( 1.51%)p 5.60( 8.47%)d59.56( 90.02%) 90. (0.00001) RY*( 9)Cl 4 s( 21.62%)p 1.35( 29.21%)d 2.27( 49.17%) 91. (0.00007) RY*( 1)Br 5 s( 13.34%)p 6.49( 86.66%) 92. (0.00005) RY*( 2)Br 5 s( 2.73%)p35.61( 97.27%) 93. (0.00004) RY*( 3)Br 5 s( 0.00%)p 1.00(100.00%) 94. (0.00001) RY*( 4)Br 5 s( 83.93%)p 0.19( 16.07%) 95. (0.00007) RY*( 1)Br 6 s( 13.33%)p 6.50( 86.67%) 96. (0.00005) RY*( 2)Br 6 s( 2.70%)p36.01( 97.30%) 97. (0.00004) RY*( 3)Br 6 s( 0.00%)p 1.00(100.00%) 98. (0.00001) RY*( 4)Br 6 s( 83.98%)p 0.19( 16.02%) 99. (0.00027) RY*( 1)Cl 7 s( 60.54%)p 0.15( 9.05%)d 0.50( 30.41%) 0.0000 0.0000 0.0013 0.7781 0.0000 -0.0042 -0.2623 0.0000 0.0164 -0.1464 0.0000 0.0000 0.0000 0.5098 0.0000 0.0000 0.1791 0.1098 100. (0.00015) RY*( 2)Cl 7 s( 7.96%)p 2.80( 22.28%)d 8.76( 69.75%) 0.0000 0.0000 -0.0082 0.2821 0.0000 0.0274 -0.0519 0.0000 -0.0116 -0.4682 0.0000 0.0000 0.0000 -0.6466 0.0000 0.0000 0.3821 -0.3653 101. (0.00011) RY*( 3)Cl 7 s( 0.00%)p 1.00( 46.03%)d 1.17( 53.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6784 0.0000 0.7275 -0.1020 0.0000 0.0000 102. (0.00012) RY*( 4)Cl 7 s( 1.20%)p49.28( 59.31%)d32.80( 39.48%) 0.0000 0.0000 0.0100 0.1093 0.0000 -0.0386 -0.7491 0.0000 -0.0083 0.1742 0.0000 0.0000 0.0000 -0.4007 0.0000 0.0000 -0.4277 0.2266 103. (0.00007) RY*( 5)Cl 7 s( 0.00%)p 1.00( 50.16%)d 0.99( 49.84%) 104. (0.00004) RY*( 6)Cl 7 s( 7.21%)p 9.97( 71.93%)d 2.89( 20.86%) 105. (0.00001) RY*( 7)Cl 7 s( 0.00%)p 1.00( 3.87%)d24.83( 96.13%) 106. (0.00000) RY*( 8)Cl 7 s( 1.50%)p 5.63( 8.46%)d59.90( 90.04%) 107. (0.00001) RY*( 9)Cl 7 s( 21.59%)p 1.35( 29.21%)d 2.28( 49.20%) 108. (0.02589) RY*( 1)Al 8 s( 0.14%)p99.99( 20.39%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0217 0.0000 0.1099 -0.2057 0.0000 0.1659 -0.3492 0.0000 0.0000 0.0000 0.8131 0.0000 0.0000 -0.2226 0.2899 109. (0.02302) RY*( 2)Al 8 s( 0.00%)p 1.00( 19.86%)d 4.04( 80.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2209 -0.3870 0.0000 0.5468 0.7088 0.0000 0.0000 110. (0.02014) RY*( 3)Al 8 s( 0.03%)p99.99( 36.65%)d99.99( 63.33%) 0.0000 0.0000 -0.0015 0.0159 0.0000 -0.1464 0.4763 0.0000 0.0960 -0.3301 0.0000 0.0000 0.0000 0.1995 0.0000 0.0000 0.7699 -0.0285 111. (0.00828) RY*( 4)Al 8 s( 0.00%)p 1.00( 1.20%)d82.32( 98.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.1096 0.0000 0.8151 -0.5689 0.0000 0.0000 112. (0.00520) RY*( 5)Al 8 s( 1.93%)p33.65( 64.84%)d17.25( 33.24%) 0.0000 0.0000 0.0071 0.1386 0.0000 0.0292 0.3978 0.0000 -0.0269 -0.6990 0.0000 0.0000 0.0000 -0.3562 0.0000 0.0000 -0.4440 0.0914 113. (0.00311) RY*( 6)Al 8 s( 4.63%)p10.34( 47.87%)d10.27( 47.51%) 0.0000 0.0000 0.0172 0.2144 0.0000 -0.0125 -0.6240 0.0000 0.0111 -0.2983 0.0000 0.0000 0.0000 -0.3598 0.0000 0.0000 0.3604 0.4644 114. (0.00206) RY*( 7)Al 8 s( 0.00%)p 1.00( 83.46%)d 0.20( 16.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9132 0.0000 0.1430 0.3808 0.0000 0.0000 115. (0.00187) RY*( 8)Al 8 s( 8.12%)p 3.07( 24.90%)d 8.25( 66.98%) 0.0000 0.0000 -0.0222 0.2840 0.0000 -0.0353 -0.3751 0.0000 -0.0436 -0.3243 0.0000 0.0000 0.0000 0.0732 0.0000 0.0000 0.0368 -0.8143 116. (0.00068) RY*( 9)Al 8 s( 85.29%)p 0.14( 12.35%)d 0.03( 2.35%) 0.0000 0.0000 -0.0038 0.9235 0.0000 0.0293 0.1981 0.0000 0.0207 0.2881 0.0000 0.0000 0.0000 0.0890 0.0000 0.0000 -0.0337 0.1204 117. (0.13488) BD*( 1)Al 1 -Cl 2 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0002 -0.3173 -0.0080 0.0002 -0.4336 -0.0138 -0.0002 -0.6894 -0.0461 -0.0833 -0.0898 -0.1204 0.0267 -0.0447 ( 12.06%) -0.3472*Cl 2 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 0.4073 0.0003 0.0000 0.5772 0.0005 0.0000 0.5215 -0.0048 -0.0096 -0.0179 -0.0253 0.0034 -0.0175 118. (0.13488) BD*( 1)Al 1 -Cl 3 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0002 -0.3173 -0.0080 0.0002 -0.4336 -0.0138 0.0002 0.6894 0.0461 -0.0833 0.0898 0.1204 0.0267 -0.0447 ( 12.06%) -0.3472*Cl 3 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 0.4073 0.0003 0.0000 0.5772 0.0005 0.0000 -0.5215 0.0048 -0.0096 0.0179 0.0253 0.0034 -0.0175 119. (0.07894) BD*( 1)Al 1 -Cl 4 ( 82.68%) 0.9093*Al 1 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 -0.0001 -0.8174 -0.0505 0.0000 0.0577 0.0063 0.0000 0.0000 0.0000 -0.0450 0.0000 0.0000 0.1392 -0.0702 ( 17.32%) -0.4162*Cl 4 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.8357 -0.0247 0.0000 -0.0959 0.0059 0.0000 0.0000 0.0000 -0.0081 0.0000 0.0000 0.0366 -0.0212 120. (0.07481) BD*( 1)Al 1 -Br 5 ( 78.90%) 0.8883*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0001 0.0000 0.3063 0.0243 -0.0001 -0.7620 -0.0547 0.0000 0.0000 0.0000 -0.1165 0.0000 0.0000 -0.0860 -0.0674 ( 21.10%) -0.4594*Br 5 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 -0.3614 -0.0122 0.8076 0.0217 0.0000 0.0000 121. (0.13487) BD*( 1)Cl 2 -Al 8 ( 12.06%) 0.3472*Cl 2 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 -0.4075 -0.0003 0.0000 -0.5771 -0.0005 0.0000 0.5215 -0.0048 -0.0096 0.0179 0.0253 0.0034 -0.0175 ( 87.94%) -0.9378*Al 8 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 -0.0002 0.3176 0.0081 -0.0002 0.4334 0.0138 -0.0002 -0.6894 -0.0461 -0.0833 0.0899 0.1203 0.0266 -0.0447 122. (0.13487) BD*( 1)Cl 3 -Al 8 ( 12.06%) 0.3472*Cl 3 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 -0.4075 -0.0003 0.0000 -0.5771 -0.0005 0.0000 -0.5215 0.0048 -0.0096 -0.0179 -0.0253 0.0034 -0.0175 ( 87.94%) -0.9378*Al 8 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 -0.0002 0.3176 0.0081 -0.0002 0.4334 0.0138 0.0002 0.6894 0.0461 -0.0833 -0.0899 -0.1203 0.0266 -0.0447 123. (0.07481) BD*( 1)Br 6 -Al 8 ( 21.10%) 0.4594*Br 6 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.3608 0.0122 -0.8079 -0.0217 0.0000 0.0000 ( 78.90%) -0.8882*Al 8 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0001 0.0000 -0.3059 -0.0243 0.0001 0.7622 0.0547 0.0000 0.0000 0.0000 -0.1163 0.0000 0.0000 -0.0861 -0.0674 124. (0.07895) BD*( 1)Cl 7 -Al 8 ( 17.32%) 0.4162*Cl 7 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 -0.8356 0.0247 0.0000 0.0964 -0.0060 0.0000 0.0000 0.0000 -0.0081 0.0000 0.0000 0.0366 -0.0212 ( 82.68%) -0.9093*Al 8 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 0.0001 0.8174 0.0505 0.0000 -0.0581 -0.0063 0.0000 0.0000 0.0000 -0.0452 0.0000 0.0000 0.1391 -0.0702 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 2 44.9 54.3 36.9 54.0 8.0 126.2 234.8 8.9 2. BD ( 1)Al 1 -Cl 3 135.1 54.3 143.1 54.0 8.0 53.8 234.8 8.9 3. BD ( 1)Al 1 -Cl 4 90.0 173.1 90.0 175.8 2.7 -- -- -- 4. BD ( 1)Al 1 -Br 5 90.0 294.6 90.0 292.0 2.6 -- -- -- 5. BD ( 1)Cl 2 -Al 8 135.1 54.3 126.2 54.8 8.9 36.9 233.9 8.0 6. BD ( 1)Cl 3 -Al 8 44.9 54.3 53.8 54.8 8.9 143.1 233.9 8.0 7. BD ( 1)Br 6 -Al 8 90.0 294.6 -- -- -- 90.0 112.0 2.6 8. BD ( 1)Cl 7 -Al 8 90.0 173.1 -- -- -- 90.0 355.8 2.7 39. LP ( 1)Cl 2 -- -- 0.0 0.0 -- -- -- -- 40. LP ( 2)Cl 2 -- -- 90.0 324.8 -- -- -- -- 41. LP ( 1)Cl 3 -- -- 180.0 0.0 -- -- -- -- 42. LP ( 2)Cl 3 -- -- 90.0 324.8 -- -- -- -- 43. LP ( 1)Cl 4 -- -- 90.0 172.4 -- -- -- -- 44. LP ( 2)Cl 4 -- -- 90.0 263.1 -- -- -- -- 45. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 47. LP ( 2)Br 5 -- -- 90.0 204.7 -- -- -- -- 48. LP ( 3)Br 5 -- -- 0.0 0.0 -- -- -- -- 50. LP ( 2)Br 6 -- -- 90.0 24.7 -- -- -- -- 51. LP ( 3)Br 6 -- -- 0.0 0.0 -- -- -- -- 52. LP ( 1)Cl 7 -- -- 90.0 352.4 -- -- -- -- 53. LP ( 2)Cl 7 -- -- 90.0 83.1 -- -- -- -- 54. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 117. BD*( 1)Al 1 -Cl 2 44.9 54.3 36.9 54.0 8.0 126.2 234.8 8.9 118. BD*( 1)Al 1 -Cl 3 135.1 54.3 143.1 54.0 8.0 53.8 234.8 8.9 121. BD*( 1)Cl 2 -Al 8 135.1 54.3 126.2 54.8 8.9 36.9 233.9 8.0 122. BD*( 1)Cl 3 -Al 8 44.9 54.3 53.8 54.8 8.9 143.1 233.9 8.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 2 / 56. RY*( 2)Al 1 0.54 1.06 0.021 1. BD ( 1)Al 1 -Cl 2 /114. RY*( 7)Al 8 0.53 0.88 0.019 1. BD ( 1)Al 1 -Cl 2 /118. BD*( 1)Al 1 -Cl 3 2.86 0.70 0.041 1. BD ( 1)Al 1 -Cl 2 /119. BD*( 1)Al 1 -Cl 4 1.13 0.78 0.027 1. BD ( 1)Al 1 -Cl 2 /120. BD*( 1)Al 1 -Br 5 1.23 0.79 0.028 1. BD ( 1)Al 1 -Cl 2 /121. BD*( 1)Cl 2 -Al 8 0.89 0.70 0.023 1. BD ( 1)Al 1 -Cl 2 /122. BD*( 1)Cl 3 -Al 8 2.33 0.70 0.037 1. BD ( 1)Al 1 -Cl 2 /123. BD*( 1)Br 6 -Al 8 0.81 0.79 0.023 1. BD ( 1)Al 1 -Cl 2 /124. BD*( 1)Cl 7 -Al 8 0.51 0.78 0.018 2. BD ( 1)Al 1 -Cl 3 / 56. RY*( 2)Al 1 0.54 1.06 0.021 2. BD ( 1)Al 1 -Cl 3 /114. RY*( 7)Al 8 0.53 0.88 0.019 2. BD ( 1)Al 1 -Cl 3 /117. BD*( 1)Al 1 -Cl 2 2.86 0.70 0.041 2. BD ( 1)Al 1 -Cl 3 /119. BD*( 1)Al 1 -Cl 4 1.13 0.78 0.027 2. BD ( 1)Al 1 -Cl 3 /120. BD*( 1)Al 1 -Br 5 1.23 0.79 0.028 2. BD ( 1)Al 1 -Cl 3 /121. BD*( 1)Cl 2 -Al 8 2.33 0.70 0.037 2. BD ( 1)Al 1 -Cl 3 /122. BD*( 1)Cl 3 -Al 8 0.89 0.70 0.023 2. BD ( 1)Al 1 -Cl 3 /123. BD*( 1)Br 6 -Al 8 0.81 0.79 0.023 2. BD ( 1)Al 1 -Cl 3 /124. BD*( 1)Cl 7 -Al 8 0.51 0.78 0.018 3. BD ( 1)Al 1 -Cl 4 / 57. RY*( 3)Al 1 0.90 1.10 0.028 3. BD ( 1)Al 1 -Cl 4 /117. BD*( 1)Al 1 -Cl 2 1.75 0.75 0.033 3. BD ( 1)Al 1 -Cl 4 /118. BD*( 1)Al 1 -Cl 3 1.75 0.75 0.033 3. BD ( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Br 5 0.92 0.84 0.025 4. BD ( 1)Al 1 -Br 5 /117. BD*( 1)Al 1 -Cl 2 2.73 0.58 0.036 4. BD ( 1)Al 1 -Br 5 /118. BD*( 1)Al 1 -Cl 3 2.73 0.58 0.036 4. BD ( 1)Al 1 -Br 5 /119. BD*( 1)Al 1 -Cl 4 1.85 0.66 0.032 5. BD ( 1)Cl 2 -Al 8 / 61. RY*( 7)Al 1 0.53 0.88 0.019 5. BD ( 1)Cl 2 -Al 8 /109. RY*( 2)Al 8 0.54 1.06 0.021 5. BD ( 1)Cl 2 -Al 8 /117. BD*( 1)Al 1 -Cl 2 0.89 0.70 0.023 5. BD ( 1)Cl 2 -Al 8 /118. BD*( 1)Al 1 -Cl 3 2.33 0.70 0.037 5. BD ( 1)Cl 2 -Al 8 /119. BD*( 1)Al 1 -Cl 4 0.52 0.78 0.018 5. BD ( 1)Cl 2 -Al 8 /120. BD*( 1)Al 1 -Br 5 0.81 0.79 0.023 5. BD ( 1)Cl 2 -Al 8 /122. BD*( 1)Cl 3 -Al 8 2.86 0.70 0.041 5. BD ( 1)Cl 2 -Al 8 /123. BD*( 1)Br 6 -Al 8 1.23 0.79 0.028 5. BD ( 1)Cl 2 -Al 8 /124. BD*( 1)Cl 7 -Al 8 1.13 0.78 0.027 6. BD ( 1)Cl 3 -Al 8 / 61. RY*( 7)Al 1 0.53 0.88 0.019 6. BD ( 1)Cl 3 -Al 8 /109. RY*( 2)Al 8 0.54 1.06 0.021 6. BD ( 1)Cl 3 -Al 8 /117. BD*( 1)Al 1 -Cl 2 2.33 0.70 0.037 6. BD ( 1)Cl 3 -Al 8 /118. BD*( 1)Al 1 -Cl 3 0.89 0.70 0.023 6. BD ( 1)Cl 3 -Al 8 /119. BD*( 1)Al 1 -Cl 4 0.52 0.78 0.018 6. BD ( 1)Cl 3 -Al 8 /120. BD*( 1)Al 1 -Br 5 0.81 0.79 0.023 6. BD ( 1)Cl 3 -Al 8 /121. BD*( 1)Cl 2 -Al 8 2.86 0.70 0.041 6. BD ( 1)Cl 3 -Al 8 /123. BD*( 1)Br 6 -Al 8 1.23 0.79 0.028 6. BD ( 1)Cl 3 -Al 8 /124. BD*( 1)Cl 7 -Al 8 1.13 0.78 0.027 7. BD ( 1)Br 6 -Al 8 /121. BD*( 1)Cl 2 -Al 8 2.72 0.58 0.036 7. BD ( 1)Br 6 -Al 8 /122. BD*( 1)Cl 3 -Al 8 2.72 0.58 0.036 7. BD ( 1)Br 6 -Al 8 /124. BD*( 1)Cl 7 -Al 8 1.85 0.66 0.032 8. BD ( 1)Cl 7 -Al 8 /110. RY*( 3)Al 8 0.90 1.10 0.028 8. BD ( 1)Cl 7 -Al 8 /121. BD*( 1)Cl 2 -Al 8 1.75 0.75 0.033 8. BD ( 1)Cl 7 -Al 8 /122. BD*( 1)Cl 3 -Al 8 1.75 0.75 0.033 8. BD ( 1)Cl 7 -Al 8 /123. BD*( 1)Br 6 -Al 8 0.92 0.84 0.025 10. CR ( 2)Al 1 /121. BD*( 1)Cl 2 -Al 8 0.94 4.80 0.062 10. CR ( 2)Al 1 /122. BD*( 1)Cl 3 -Al 8 0.94 4.80 0.062 15. CR ( 2)Cl 2 / 55. RY*( 1)Al 1 0.51 10.44 0.065 15. CR ( 2)Cl 2 / 56. RY*( 2)Al 1 0.73 10.45 0.079 15. CR ( 2)Cl 2 /108. RY*( 1)Al 8 0.51 10.44 0.065 15. CR ( 2)Cl 2 /109. RY*( 2)Al 8 0.73 10.45 0.079 20. CR ( 2)Cl 3 / 55. RY*( 1)Al 1 0.51 10.44 0.065 20. CR ( 2)Cl 3 / 56. RY*( 2)Al 1 0.73 10.45 0.079 20. CR ( 2)Cl 3 /108. RY*( 1)Al 8 0.51 10.44 0.065 20. CR ( 2)Cl 3 /109. RY*( 2)Al 8 0.73 10.45 0.079 25. CR ( 2)Cl 4 / 55. RY*( 1)Al 1 0.54 10.17 0.066 25. CR ( 2)Cl 4 / 57. RY*( 3)Al 1 2.01 10.16 0.128 25. CR ( 2)Cl 4 / 60. RY*( 6)Al 1 0.66 10.07 0.073 30. CR ( 2)Cl 7 /108. RY*( 1)Al 8 0.54 10.17 0.066 30. CR ( 2)Cl 7 /110. RY*( 3)Al 8 2.00 10.16 0.128 30. CR ( 2)Cl 7 /113. RY*( 6)Al 8 0.66 10.07 0.073 35. CR ( 2)Al 8 /117. BD*( 1)Al 1 -Cl 2 0.94 4.80 0.062 35. CR ( 2)Al 8 /118. BD*( 1)Al 1 -Cl 3 0.94 4.80 0.062 39. LP ( 1)Cl 2 / 55. RY*( 1)Al 1 0.54 1.19 0.023 39. LP ( 1)Cl 2 / 56. RY*( 2)Al 1 1.00 1.20 0.031 39. LP ( 1)Cl 2 /108. RY*( 1)Al 8 0.54 1.19 0.023 39. LP ( 1)Cl 2 /109. RY*( 2)Al 8 1.00 1.20 0.031 40. LP ( 2)Cl 2 /119. BD*( 1)Al 1 -Cl 4 2.94 0.51 0.035 40. LP ( 2)Cl 2 /120. BD*( 1)Al 1 -Br 5 3.14 0.51 0.036 40. LP ( 2)Cl 2 /123. BD*( 1)Br 6 -Al 8 3.14 0.51 0.036 40. LP ( 2)Cl 2 /124. BD*( 1)Cl 7 -Al 8 2.94 0.51 0.035 41. LP ( 1)Cl 3 / 55. RY*( 1)Al 1 0.54 1.19 0.023 41. LP ( 1)Cl 3 / 56. RY*( 2)Al 1 1.00 1.20 0.031 41. LP ( 1)Cl 3 /108. RY*( 1)Al 8 0.54 1.19 0.023 41. LP ( 1)Cl 3 /109. RY*( 2)Al 8 1.00 1.20 0.031 42. LP ( 2)Cl 3 /119. BD*( 1)Al 1 -Cl 4 2.94 0.51 0.035 42. LP ( 2)Cl 3 /120. BD*( 1)Al 1 -Br 5 3.14 0.51 0.036 42. LP ( 2)Cl 3 /123. BD*( 1)Br 6 -Al 8 3.14 0.51 0.036 42. LP ( 2)Cl 3 /124. BD*( 1)Cl 7 -Al 8 2.94 0.51 0.035 43. LP ( 1)Cl 4 / 55. RY*( 1)Al 1 0.60 1.28 0.025 43. LP ( 1)Cl 4 / 57. RY*( 3)Al 1 2.50 1.26 0.050 43. LP ( 1)Cl 4 / 60. RY*( 6)Al 1 0.92 1.17 0.029 43. LP ( 1)Cl 4 /120. BD*( 1)Al 1 -Br 5 1.23 1.00 0.032 44. LP ( 2)Cl 4 / 55. RY*( 1)Al 1 2.50 0.73 0.038 44. LP ( 2)Cl 4 / 57. RY*( 3)Al 1 0.71 0.72 0.020 44. LP ( 2)Cl 4 / 91. RY*( 1)Br 5 0.65 4.05 0.047 44. LP ( 2)Cl 4 / 94. RY*( 4)Br 5 0.82 16.05 0.104 44. LP ( 2)Cl 4 /117. BD*( 1)Al 1 -Cl 2 3.14 0.37 0.031 44. LP ( 2)Cl 4 /118. BD*( 1)Al 1 -Cl 3 3.14 0.37 0.031 44. LP ( 2)Cl 4 /120. BD*( 1)Al 1 -Br 5 7.38 0.45 0.052 45. LP ( 3)Cl 4 / 56. RY*( 2)Al 1 1.30 0.73 0.028 45. LP ( 3)Cl 4 / 58. RY*( 4)Al 1 1.92 0.75 0.034 45. LP ( 3)Cl 4 /117. BD*( 1)Al 1 -Cl 2 6.24 0.37 0.044 45. LP ( 3)Cl 4 /118. BD*( 1)Al 1 -Cl 3 6.24 0.37 0.044 46. LP ( 1)Br 5 / 55. RY*( 1)Al 1 0.59 1.01 0.022 46. LP ( 1)Br 5 / 57. RY*( 3)Al 1 1.42 1.00 0.034 46. LP ( 1)Br 5 / 59. RY*( 5)Al 1 1.51 0.97 0.034 46. LP ( 1)Br 5 / 91. RY*( 1)Br 5 0.66 4.34 0.048 46. LP ( 1)Br 5 / 94. RY*( 4)Br 5 0.86 16.33 0.106 46. LP ( 1)Br 5 /119. BD*( 1)Al 1 -Cl 4 0.90 0.73 0.023 47. LP ( 2)Br 5 / 55. RY*( 1)Al 1 1.56 0.70 0.030 47. LP ( 2)Br 5 / 60. RY*( 6)Al 1 0.57 0.59 0.017 47. LP ( 2)Br 5 /117. BD*( 1)Al 1 -Cl 2 2.81 0.34 0.028 47. LP ( 2)Br 5 /118. BD*( 1)Al 1 -Cl 3 2.81 0.34 0.028 47. LP ( 2)Br 5 /119. BD*( 1)Al 1 -Cl 4 6.03 0.42 0.045 48. LP ( 3)Br 5 / 56. RY*( 2)Al 1 0.97 0.70 0.024 48. LP ( 3)Br 5 / 58. RY*( 4)Al 1 1.25 0.71 0.027 48. LP ( 3)Br 5 /117. BD*( 1)Al 1 -Cl 2 5.96 0.34 0.041 48. LP ( 3)Br 5 /118. BD*( 1)Al 1 -Cl 3 5.96 0.34 0.041 49. LP ( 1)Br 6 / 95. RY*( 1)Br 6 0.66 4.33 0.048 49. LP ( 1)Br 6 / 98. RY*( 4)Br 6 0.86 16.34 0.106 49. LP ( 1)Br 6 /108. RY*( 1)Al 8 0.59 1.01 0.022 49. LP ( 1)Br 6 /110. RY*( 3)Al 8 1.42 1.00 0.034 49. LP ( 1)Br 6 /112. RY*( 5)Al 8 1.51 0.97 0.034 49. LP ( 1)Br 6 /124. BD*( 1)Cl 7 -Al 8 0.90 0.73 0.023 50. LP ( 2)Br 6 /108. RY*( 1)Al 8 1.56 0.70 0.030 50. LP ( 2)Br 6 /113. RY*( 6)Al 8 0.56 0.59 0.017 50. LP ( 2)Br 6 /121. BD*( 1)Cl 2 -Al 8 2.81 0.34 0.028 50. LP ( 2)Br 6 /122. BD*( 1)Cl 3 -Al 8 2.81 0.34 0.028 50. LP ( 2)Br 6 /124. BD*( 1)Cl 7 -Al 8 6.03 0.42 0.045 51. LP ( 3)Br 6 /109. RY*( 2)Al 8 0.97 0.70 0.024 51. LP ( 3)Br 6 /111. RY*( 4)Al 8 1.25 0.71 0.027 51. LP ( 3)Br 6 /121. BD*( 1)Cl 2 -Al 8 5.95 0.34 0.041 51. LP ( 3)Br 6 /122. BD*( 1)Cl 3 -Al 8 5.95 0.34 0.041 52. LP ( 1)Cl 7 /108. RY*( 1)Al 8 0.60 1.28 0.025 52. LP ( 1)Cl 7 /110. RY*( 3)Al 8 2.50 1.26 0.050 52. LP ( 1)Cl 7 /113. RY*( 6)Al 8 0.92 1.17 0.029 52. LP ( 1)Cl 7 /123. BD*( 1)Br 6 -Al 8 1.23 1.00 0.032 53. LP ( 2)Cl 7 / 95. RY*( 1)Br 6 0.65 4.05 0.047 53. LP ( 2)Cl 7 / 98. RY*( 4)Br 6 0.82 16.05 0.104 53. LP ( 2)Cl 7 /108. RY*( 1)Al 8 2.50 0.73 0.038 53. LP ( 2)Cl 7 /110. RY*( 3)Al 8 0.72 0.72 0.020 53. LP ( 2)Cl 7 /121. BD*( 1)Cl 2 -Al 8 3.14 0.37 0.031 53. LP ( 2)Cl 7 /122. BD*( 1)Cl 3 -Al 8 3.14 0.37 0.031 53. LP ( 2)Cl 7 /123. BD*( 1)Br 6 -Al 8 7.38 0.45 0.052 54. LP ( 3)Cl 7 /109. RY*( 2)Al 8 1.30 0.73 0.028 54. LP ( 3)Cl 7 /111. RY*( 4)Al 8 1.92 0.75 0.034 54. LP ( 3)Cl 7 /121. BD*( 1)Cl 2 -Al 8 6.24 0.37 0.044 54. LP ( 3)Cl 7 /122. BD*( 1)Cl 3 -Al 8 6.24 0.37 0.044 117. BD*( 1)Al 1 -Cl 2 / 55. RY*( 1)Al 1 1.28 0.36 0.068 117. BD*( 1)Al 1 -Cl 2 / 56. RY*( 2)Al 1 3.19 0.37 0.108 117. BD*( 1)Al 1 -Cl 2 / 67. RY*( 4)Cl 2 0.65 1.01 0.088 117. BD*( 1)Al 1 -Cl 2 /119. BD*( 1)Al 1 -Cl 4 1.83 0.08 0.034 117. BD*( 1)Al 1 -Cl 2 /120. BD*( 1)Al 1 -Br 5 2.78 0.09 0.043 118. BD*( 1)Al 1 -Cl 3 / 55. RY*( 1)Al 1 1.28 0.36 0.068 118. BD*( 1)Al 1 -Cl 3 / 56. RY*( 2)Al 1 3.19 0.37 0.108 118. BD*( 1)Al 1 -Cl 3 / 76. RY*( 4)Cl 3 0.65 1.01 0.088 118. BD*( 1)Al 1 -Cl 3 /119. BD*( 1)Al 1 -Cl 4 1.83 0.08 0.034 118. BD*( 1)Al 1 -Cl 3 /120. BD*( 1)Al 1 -Br 5 2.78 0.09 0.043 121. BD*( 1)Cl 2 -Al 8 / 67. RY*( 4)Cl 2 0.65 1.01 0.088 121. BD*( 1)Cl 2 -Al 8 /108. RY*( 1)Al 8 1.28 0.36 0.068 121. BD*( 1)Cl 2 -Al 8 /109. RY*( 2)Al 8 3.19 0.37 0.108 121. BD*( 1)Cl 2 -Al 8 /123. BD*( 1)Br 6 -Al 8 2.78 0.09 0.043 121. BD*( 1)Cl 2 -Al 8 /124. BD*( 1)Cl 7 -Al 8 1.83 0.08 0.034 122. BD*( 1)Cl 3 -Al 8 / 76. RY*( 4)Cl 3 0.65 1.01 0.088 122. BD*( 1)Cl 3 -Al 8 /108. RY*( 1)Al 8 1.28 0.36 0.068 122. BD*( 1)Cl 3 -Al 8 /109. RY*( 2)Al 8 3.19 0.37 0.108 122. BD*( 1)Cl 3 -Al 8 /123. BD*( 1)Br 6 -Al 8 2.78 0.09 0.043 122. BD*( 1)Cl 3 -Al 8 /124. BD*( 1)Cl 7 -Al 8 1.83 0.08 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 2 1.96824 -0.67344 118(g),122(v),120(g),119(g) 121(g),123(v),56(g),114(v) 124(v) 2. BD ( 1)Al 1 -Cl 3 1.96824 -0.67344 117(g),121(v),120(g),119(g) 122(g),123(v),56(g),114(v) 124(v) 3. BD ( 1)Al 1 -Cl 4 1.97671 -0.72703 117(g),118(g),120(g),57(g) 4. BD ( 1)Al 1 -Br 5 1.96927 -0.55258 117(g),118(g),119(g) 5. BD ( 1)Cl 2 -Al 8 1.96824 -0.67345 122(g),118(v),123(g),124(g) 117(g),120(v),109(g),61(v) 119(v) 6. BD ( 1)Cl 3 -Al 8 1.96824 -0.67345 121(g),117(v),123(g),124(g) 118(g),120(v),109(g),61(v) 119(v) 7. BD ( 1)Br 6 -Al 8 1.96927 -0.55253 121(g),122(g),124(g) 8. BD ( 1)Cl 7 -Al 8 1.97670 -0.72700 121(g),122(g),123(g),110(g) 9. CR ( 1)Al 1 2.00000 -55.60922 10. CR ( 2)Al 1 1.99943 -4.77079 121(v),122(v) 11. CR ( 3)Al 1 1.99995 -2.79961 12. CR ( 4)Al 1 1.99994 -2.80113 13. CR ( 5)Al 1 1.99991 -2.80333 14. CR ( 1)Cl 2 2.00000 -100.72230 15. CR ( 2)Cl 2 1.99979 -10.05797 109(v),56(v),108(v),55(v) 16. CR ( 3)Cl 2 1.99997 -7.27793 17. CR ( 4)Cl 2 1.99995 -7.27925 18. CR ( 5)Cl 2 1.99997 -7.27987 19. CR ( 1)Cl 3 2.00000 -100.72230 20. CR ( 2)Cl 3 1.99979 -10.05797 109(v),56(v),108(v),55(v) 21. CR ( 3)Cl 3 1.99997 -7.27793 22. CR ( 4)Cl 3 1.99995 -7.27925 23. CR ( 5)Cl 3 1.99997 -7.27987 24. CR ( 1)Cl 4 2.00000 -100.87471 25. CR ( 2)Cl 4 1.99977 -9.78156 57(v),60(v),55(v) 26. CR ( 3)Cl 4 1.99994 -7.22623 27. CR ( 4)Cl 4 1.99998 -7.22193 28. CR ( 5)Cl 4 1.99999 -7.22210 29. CR ( 1)Cl 7 2.00000 -100.87471 30. CR ( 2)Cl 7 1.99977 -9.78153 110(v),113(v),108(v) 31. CR ( 3)Cl 7 1.99994 -7.22622 32. CR ( 4)Cl 7 1.99998 -7.22192 33. CR ( 5)Cl 7 1.99999 -7.22209 34. CR ( 1)Al 8 2.00000 -55.60923 35. CR ( 2)Al 8 1.99943 -4.77078 117(v),118(v) 36. CR ( 3)Al 8 1.99995 -2.79962 37. CR ( 4)Al 8 1.99994 -2.80113 38. CR ( 5)Al 8 1.99991 -2.80333 39. LP ( 1)Cl 2 1.98242 -0.80901 109(v),56(v),108(v),55(v) 40. LP ( 2)Cl 2 1.95290 -0.39712 120(v),123(v),124(v),119(v) 41. LP ( 1)Cl 3 1.98242 -0.80901 109(v),56(v),108(v),55(v) 42. LP ( 2)Cl 3 1.95290 -0.39712 120(v),123(v),124(v),119(v) 43. LP ( 1)Cl 4 1.98350 -0.89062 57(v),120(v),60(v),55(v) 44. LP ( 2)Cl 4 1.93148 -0.34149 120(v),117(v),118(v),55(v) 94(r),57(v),91(r) 45. LP ( 3)Cl 4 1.92440 -0.34354 117(v),118(v),58(v),56(v) 46. LP ( 1)Br 5 1.97997 -0.62593 59(v),57(v),119(v),94(g) 91(g),55(v) 47. LP ( 2)Br 5 1.92814 -0.31075 119(v),117(v),118(v),55(v) 60(v) 48. LP ( 3)Br 5 1.91963 -0.31208 117(v),118(v),58(v),56(v) 49. LP ( 1)Br 6 1.97997 -0.62594 112(v),110(v),124(v),98(g) 95(g),108(v) 50. LP ( 2)Br 6 1.92815 -0.31075 124(v),121(v),122(v),108(v) 113(v) 51. LP ( 3)Br 6 1.91964 -0.31208 121(v),122(v),111(v),109(v) 52. LP ( 1)Cl 7 1.98350 -0.89061 110(v),123(v),113(v),108(v) 53. LP ( 2)Cl 7 1.93148 -0.34148 123(v),121(v),122(v),108(v) 98(r),110(v),95(r) 54. LP ( 3)Cl 7 1.92441 -0.34353 121(v),122(v),111(v),109(v) 55. RY*( 1)Al 1 0.02590 0.38568 56. RY*( 2)Al 1 0.02302 0.39090 57. RY*( 3)Al 1 0.02014 0.37425 58. RY*( 4)Al 1 0.00828 0.40266 59. RY*( 5)Al 1 0.00520 0.34094 60. RY*( 6)Al 1 0.00311 0.28383 61. RY*( 7)Al 1 0.00206 0.20991 62. RY*( 8)Al 1 0.00187 0.36973 63. RY*( 9)Al 1 0.00068 0.19481 64. RY*( 1)Cl 2 0.00039 0.75258 65. RY*( 2)Cl 2 0.00035 0.76795 66. RY*( 3)Cl 2 0.00026 0.80492 67. RY*( 4)Cl 2 0.00026 1.03276 68. RY*( 5)Cl 2 0.00018 0.69451 69. RY*( 6)Cl 2 0.00014 0.67253 70. RY*( 7)Cl 2 0.00015 0.63298 71. RY*( 8)Cl 2 0.00005 0.52125 72. RY*( 9)Cl 2 0.00002 0.77074 73. RY*( 1)Cl 3 0.00039 0.75258 74. RY*( 2)Cl 3 0.00035 0.76795 75. RY*( 3)Cl 3 0.00026 0.80492 76. RY*( 4)Cl 3 0.00026 1.03276 77. RY*( 5)Cl 3 0.00018 0.69451 78. RY*( 6)Cl 3 0.00014 0.67253 79. RY*( 7)Cl 3 0.00015 0.63298 80. RY*( 8)Cl 3 0.00005 0.52125 81. RY*( 9)Cl 3 0.00002 0.77074 82. RY*( 1)Cl 4 0.00027 0.79679 83. RY*( 2)Cl 4 0.00015 0.89375 84. RY*( 3)Cl 4 0.00011 0.64787 85. RY*( 4)Cl 4 0.00012 0.57393 86. RY*( 5)Cl 4 0.00007 0.75550 87. RY*( 6)Cl 4 0.00004 0.71844 88. RY*( 7)Cl 4 0.00001 0.84348 89. RY*( 8)Cl 4 0.00000 0.82305 90. RY*( 9)Cl 4 0.00001 0.73260 91. RY*( 1)Br 5 0.00007 3.70967 92. RY*( 2)Br 5 0.00005 0.80932 93. RY*( 3)Br 5 0.00004 0.55473 94. RY*( 4)Br 5 0.00001 15.70367 95. RY*( 1)Br 6 0.00007 3.70531 96. RY*( 2)Br 6 0.00005 0.80475 97. RY*( 3)Br 6 0.00004 0.55473 98. RY*( 4)Br 6 0.00001 15.71232 99. RY*( 1)Cl 7 0.00027 0.79684 100. RY*( 2)Cl 7 0.00015 0.89382 101. RY*( 3)Cl 7 0.00011 0.64773 102. RY*( 4)Cl 7 0.00012 0.57388 103. RY*( 5)Cl 7 0.00007 0.75564 104. RY*( 6)Cl 7 0.00004 0.71813 105. RY*( 7)Cl 7 0.00001 0.84350 106. RY*( 8)Cl 7 0.00000 0.82313 107. RY*( 9)Cl 7 0.00001 0.73281 108. RY*( 1)Al 8 0.02589 0.38568 109. RY*( 2)Al 8 0.02302 0.39090 110. RY*( 3)Al 8 0.02014 0.37422 111. RY*( 4)Al 8 0.00828 0.40266 112. RY*( 5)Al 8 0.00520 0.34094 113. RY*( 6)Al 8 0.00311 0.28387 114. RY*( 7)Al 8 0.00206 0.20994 115. RY*( 8)Al 8 0.00187 0.36972 116. RY*( 9)Al 8 0.00068 0.19478 117. BD*( 1)Al 1 -Cl 2 0.13488 0.02583 118(g),121(g),122(v),56(g) 120(g),119(g),55(g),67(g) 118. BD*( 1)Al 1 -Cl 3 0.13488 0.02583 117(g),122(g),121(v),56(g) 120(g),119(g),55(g),76(g) 119. BD*( 1)Al 1 -Cl 4 0.07894 0.10886 120. BD*( 1)Al 1 -Br 5 0.07481 0.11264 121. BD*( 1)Cl 2 -Al 8 0.13487 0.02583 122(g),117(g),118(v),109(g) 123(g),124(g),108(g),67(g) 122. BD*( 1)Cl 3 -Al 8 0.13487 0.02583 121(g),118(g),117(v),109(g) 123(g),124(g),108(g),76(g) 123. BD*( 1)Br 6 -Al 8 0.07481 0.11257 124. BD*( 1)Cl 7 -Al 8 0.07895 0.10885 ------------------------------- Total Lewis 162.96700 ( 99.3701%) Valence non-Lewis 0.84700 ( 0.5165%) Rydberg non-Lewis 0.18601 ( 0.1134%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0020 0.0021 0.0028 1.8920 1.9704 3.9624 Low frequencies --- 18.0988 49.0858 72.9223 Diagonal vibrational polarizability: 77.2248417 94.1441986 41.3238699 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 -- 18.0988 49.0858 72.9222 Red. masses -- 43.7911 46.9520 52.2117 Frc consts -- 0.0085 0.0667 0.1636 IR Inten -- 0.4729 0.0714 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.13 -0.04 0.00 0.00 0.00 0.16 -0.10 0.22 0.00 2 17 -0.36 0.13 0.00 0.00 0.00 0.17 0.00 0.00 0.07 3 17 -0.36 0.13 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 4 17 -0.18 -0.44 0.00 0.00 0.00 0.55 -0.06 0.48 0.00 5 35 0.28 0.15 0.00 0.00 0.00 -0.38 0.23 0.39 0.00 6 35 0.28 0.15 0.00 0.00 0.00 -0.38 -0.23 -0.39 0.00 7 17 -0.18 -0.44 0.00 0.00 0.00 0.55 0.06 -0.48 0.00 8 13 -0.13 -0.04 0.00 0.00 0.00 0.16 0.10 -0.22 0.00 4 5 6 A' A" A" Frequencies -- 105.0375 109.6125 117.2929 Red. masses -- 39.5391 36.5406 34.6989 Frc consts -- 0.2570 0.2587 0.2813 IR Inten -- 0.0000 0.0001 8.6776 Atom AN X Y Z X Y Z X Y Z 1 13 0.27 -0.12 0.00 0.00 0.00 0.11 0.00 0.00 0.33 2 17 0.00 0.00 0.04 -0.46 0.45 0.00 0.00 0.00 0.45 3 17 0.00 0.00 -0.04 0.46 -0.45 0.00 0.00 0.00 0.45 4 17 0.34 0.47 0.00 0.00 0.00 0.22 0.00 0.00 -0.41 5 35 0.09 -0.24 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 6 35 -0.09 0.24 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 7 17 -0.34 -0.48 0.00 0.00 0.00 -0.22 0.00 0.00 -0.42 8 13 -0.27 0.12 0.00 0.00 0.00 -0.11 0.00 0.00 0.33 7 8 9 A' A" A' Frequencies -- 119.8199 156.8873 159.7049 Red. masses -- 37.6730 31.2872 39.3953 Frc consts -- 0.3187 0.4537 0.5920 IR Inten -- 12.7624 0.0000 6.3227 Atom AN X Y Z X Y Z X Y Z 1 13 -0.24 -0.20 0.00 0.00 0.00 0.52 -0.17 0.07 0.00 2 17 -0.14 -0.29 0.00 0.28 0.26 0.00 0.42 -0.39 0.00 3 17 -0.14 -0.29 0.00 -0.28 -0.26 0.00 0.42 -0.39 0.00 4 17 -0.17 0.47 0.00 0.00 0.00 -0.27 -0.22 -0.20 0.00 5 35 0.22 -0.01 0.00 0.00 0.00 -0.09 -0.03 0.24 0.00 6 35 0.22 -0.01 0.00 0.00 0.00 0.09 -0.03 0.24 0.00 7 17 -0.17 0.47 0.00 0.00 0.00 0.27 -0.22 -0.20 0.00 8 13 -0.24 -0.20 0.00 0.00 0.00 -0.52 -0.17 0.07 0.00 10 11 12 A' A" A' Frequencies -- 191.7258 263.4321 279.9261 Red. masses -- 36.5379 31.0214 37.8672 Frc consts -- 0.7913 1.2684 1.7482 IR Inten -- 0.0000 0.0000 29.1248 Atom AN X Y Z X Y Z X Y Z 1 13 0.36 0.23 0.00 0.00 0.00 0.50 -0.21 0.01 0.00 2 17 0.00 0.00 0.27 -0.29 -0.40 0.00 0.35 0.38 0.00 3 17 0.00 0.00 -0.27 0.29 0.40 0.00 0.35 0.38 0.00 4 17 0.41 -0.17 0.00 0.00 0.00 0.04 -0.38 0.02 0.00 5 35 -0.15 0.17 0.00 0.00 0.00 0.01 0.09 -0.18 0.00 6 35 0.15 -0.17 0.00 0.00 0.00 -0.01 0.09 -0.18 0.00 7 17 -0.41 0.17 0.00 0.00 0.00 -0.04 -0.38 0.02 0.00 8 13 -0.36 -0.23 0.00 0.00 0.00 -0.50 -0.21 0.01 0.00 13 14 15 A' A" A' Frequencies -- 307.7314 412.7363 421.0148 Red. masses -- 36.4769 29.3587 30.1915 Frc consts -- 2.0352 2.9467 3.1530 IR Inten -- 0.0000 149.0870 438.3491 Atom AN X Y Z X Y Z X Y Z 1 13 -0.08 0.12 0.00 0.00 0.00 0.59 -0.17 -0.62 0.00 2 17 0.00 0.00 0.63 0.00 0.00 -0.38 0.10 0.18 0.00 3 17 0.00 0.00 -0.63 0.00 0.00 -0.38 0.10 0.18 0.00 4 17 -0.24 0.00 0.00 0.00 0.00 -0.04 0.16 0.00 0.00 5 35 0.06 -0.13 0.00 0.00 0.00 -0.02 -0.06 0.13 0.00 6 35 -0.06 0.13 0.00 0.00 0.00 -0.02 -0.06 0.13 0.00 7 17 0.24 0.00 0.00 0.00 0.00 -0.04 0.16 0.00 0.00 8 13 0.08 -0.12 0.00 0.00 0.00 0.59 -0.17 -0.62 0.00 16 17 18 A' A' A' Frequencies -- 459.2017 574.2757 579.1454 Red. masses -- 29.6322 29.3890 29.3558 Frc consts -- 3.6815 5.7105 5.8012 IR Inten -- 0.0001 0.0150 316.1646 Atom AN X Y Z X Y Z X Y Z 1 13 0.13 0.65 0.00 0.58 -0.16 0.00 -0.57 0.24 0.00 2 17 0.00 0.00 -0.19 0.00 0.00 -0.03 0.02 0.00 0.00 3 17 0.00 0.00 0.19 0.00 0.00 0.03 0.02 0.00 0.00 4 17 -0.09 -0.01 0.00 -0.36 0.04 0.00 0.35 -0.05 0.00 5 35 0.05 -0.13 0.00 -0.03 0.05 0.00 0.03 -0.06 0.00 6 35 -0.05 0.13 0.00 0.03 -0.05 0.00 0.03 -0.06 0.00 7 17 0.09 0.01 0.00 0.36 -0.04 0.00 0.34 -0.05 0.00 8 13 -0.13 -0.65 0.00 -0.59 0.16 0.00 -0.56 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 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 13 and mass 26.98154 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2893.942587969.866869540.89099 X 0.21047 0.97760 0.00000 Y 0.97760 -0.21047 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02993 0.01087 0.00908 Rotational constants (GHZ): 0.62363 0.22645 0.18916 Zero-point vibrational energy 26303.8 (Joules/Mol) 6.28676 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.04 70.62 104.92 151.13 157.71 (Kelvin) 168.76 172.39 225.73 229.78 275.85 379.02 402.75 442.76 593.83 605.75 660.69 826.25 833.26 Zero-point correction= 0.010019 (Hartree/Particle) Thermal correction to Energy= 0.022566 Thermal correction to Enthalpy= 0.023510 Thermal correction to Gibbs Free Energy= -0.034132 Sum of electronic and zero-point Energies= -2352.406298 Sum of electronic and thermal Energies= -2352.393751 Sum of electronic and thermal Enthalpies= -2352.392806 Sum of electronic and thermal Free Energies= -2352.450448 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.160 36.765 121.317 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.753 Vibrational 12.383 30.804 44.097 Vibration 1 0.593 1.986 6.833 Vibration 2 0.595 1.978 4.854 Vibration 3 0.599 1.967 4.073 Vibration 4 0.605 1.945 3.359 Vibration 5 0.606 1.942 3.276 Vibration 6 0.608 1.935 3.145 Vibration 7 0.609 1.933 3.103 Vibration 8 0.621 1.895 2.587 Vibration 9 0.622 1.892 2.553 Vibration 10 0.634 1.851 2.211 Vibration 11 0.670 1.740 1.639 Vibration 12 0.680 1.711 1.534 Vibration 13 0.698 1.659 1.375 Vibration 14 0.777 1.443 0.917 Vibration 15 0.784 1.425 0.889 Vibration 16 0.817 1.341 0.768 Vibration 17 0.931 1.087 0.496 Vibration 18 0.936 1.076 0.487 Q Log10(Q) Ln(Q) Total Bot 0.500668D+16 15.699550 36.149549 Total V=0 0.203128D+21 20.307770 46.760368 Vib (Bot) 0.363723D+01 0.560771 1.291222 Vib (Bot) 1 0.114460D+02 1.058655 2.437643 Vib (Bot) 2 0.421184D+01 0.624471 1.437899 Vib (Bot) 3 0.282711D+01 0.451343 1.039257 Vib (Bot) 4 0.195190D+01 0.290458 0.668805 Vib (Bot) 5 0.186866D+01 0.271531 0.625222 Vib (Bot) 6 0.174336D+01 0.241388 0.555817 Vib (Bot) 7 0.170561D+01 0.231880 0.533923 Vib (Bot) 8 0.128983D+01 0.110531 0.254507 Vib (Bot) 9 0.126598D+01 0.102428 0.235850 Vib (Bot) 10 0.104323D+01 0.018380 0.042322 Vib (Bot) 11 0.736061D+00 -0.133086 -0.306442 Vib (Bot) 12 0.686857D+00 -0.163133 -0.375629 Vib (Bot) 13 0.615281D+00 -0.210927 -0.485677 Vib (Bot) 14 0.427778D+00 -0.368782 -0.849152 Vib (Bot) 15 0.416739D+00 -0.380136 -0.875296 Vib (Bot) 16 0.370644D+00 -0.431043 -0.992513 Vib (Bot) 17 0.266866D+00 -0.573706 -1.321007 Vib (Bot) 18 0.263341D+00 -0.579482 -1.334307 Vib (V=0) 0.147567D+06 5.168991 11.902041 Vib (V=0) 1 0.119569D+02 1.077620 2.481313 Vib (V=0) 2 0.474141D+01 0.675907 1.556335 Vib (V=0) 3 0.337099D+01 0.527757 1.215206 Vib (V=0) 4 0.251493D+01 0.400525 0.922243 Vib (V=0) 5 0.243440D+01 0.386392 0.889700 Vib (V=0) 6 0.231365D+01 0.364297 0.838826 Vib (V=0) 7 0.227739D+01 0.357437 0.823029 Vib (V=0) 8 0.188335D+01 0.274931 0.633051 Vib (V=0) 9 0.186115D+01 0.269780 0.621192 Vib (V=0) 10 0.165686D+01 0.219286 0.504926 Vib (V=0) 11 0.138982D+01 0.142960 0.329177 Vib (V=0) 12 0.134957D+01 0.130196 0.299788 Vib (V=0) 13 0.129282D+01 0.111539 0.256829 Vib (V=0) 14 0.115802D+01 0.063717 0.146714 Vib (V=0) 15 0.115090D+01 0.061038 0.140544 Vib (V=0) 16 0.112240D+01 0.050146 0.115466 Vib (V=0) 17 0.106676D+01 0.028067 0.064627 Vib (V=0) 18 0.106511D+01 0.027394 0.063077 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.531021D+07 6.725111 15.485141 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000014361 -0.000011153 0.000000000 2 17 -0.000002310 0.000002257 0.000019559 3 17 -0.000002310 0.000002257 -0.000019559 4 17 -0.000016695 0.000013877 0.000000000 5 35 -0.000003811 -0.000015194 0.000000000 6 35 0.000013536 -0.000020778 0.000000000 7 17 0.000010734 -0.000011472 0.000000000 8 13 -0.000013505 0.000040207 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040207 RMS 0.000013684 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 --- 0.00059 0.00476 0.01079 0.01696 0.01726 Eigenvalues --- 0.01926 0.02250 0.02973 0.03873 0.05389 Eigenvalues --- 0.08333 0.11737 0.13751 0.19219 0.23278 Eigenvalues --- 0.26913 0.38061 0.38879 Angle between quadratic step and forces= 79.43 degrees. ClnCor: largest displacement from symmetrization is 3.82D-12 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.88D-15 for atom 6. TrRot= 0.000109 0.000072 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.78830 0.00001 0.00000 0.00031 0.00042 -1.78789 Y1 -2.49164 -0.00001 0.00000 -0.00034 -0.00027 -2.49190 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -0.00097 0.00000 0.00000 0.00060 0.00071 -0.00025 Y2 0.00027 0.00000 0.00000 -0.00050 -0.00043 -0.00016 Z2 3.07536 0.00002 0.00000 0.00013 0.00013 3.07549 X3 -0.00097 0.00000 0.00000 0.00060 0.00071 -0.00025 Y3 0.00027 0.00000 0.00000 -0.00050 -0.00043 -0.00016 Z3 -3.07536 -0.00002 0.00000 -0.00013 -0.00013 -3.07549 X4 -5.71624 -0.00002 0.00000 0.00038 0.00049 -5.71575 Y4 -2.01726 0.00001 0.00000 0.00128 0.00136 -2.01590 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.00270 0.00000 0.00000 -0.00128 -0.00118 0.00153 Y5 -6.39912 -0.00002 0.00000 -0.00113 -0.00106 -6.40019 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -0.00097 0.00001 0.00000 -0.00118 -0.00107 -0.00203 Y6 6.40024 -0.00002 0.00000 -0.00044 -0.00037 6.39987 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 5.71522 0.00001 0.00000 -0.00008 0.00002 5.71524 Y7 2.01468 -0.00001 0.00000 0.00084 0.00091 2.01559 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 1.78750 -0.00001 0.00000 -0.00023 -0.00012 1.78738 Y8 2.49130 0.00004 0.00000 0.00021 0.00029 2.49159 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001356 0.001800 YES RMS Displacement 0.000593 0.001200 YES Predicted change in Energy=-1.805358D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri May 4 14:47:48 2018.