Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86780/Gau-4145.inp" -scrdir="/home/scan-user-1/run/86780/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4146. 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 28-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6385202.cx1b/rwf ---------------------------------------------------------------------- # b3lyp/sdd pop=(nbo,full) geom=connectivity int=ultrafine scf=conver= 9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=17,6=7,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.66844 -0.61434 0. Al -1.66843 0.61434 0. Cl 1.95386 -2.75756 0.00001 Cl -1.95386 2.75756 0.00001 Cl 0. 0. 1.63027 Cl 0. 0. -1.63028 Br 3.40869 0.87942 -0.00001 Br -3.40869 -0.87942 -0.00001 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.668435 -0.614338 0.000000 2 13 0 -1.668434 0.614338 0.000004 3 17 0 1.953856 -2.757562 0.000009 4 17 0 -1.953859 2.757560 0.000012 5 17 0 0.000003 -0.000004 1.630273 6 17 0 0.000000 0.000003 -1.630276 7 35 0 3.408690 0.879423 -0.000005 8 35 0 -3.408690 -0.879422 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.555888 0.000000 3 Cl 2.162146 4.948807 0.000000 4 Cl 4.948809 2.162144 6.759202 0.000000 5 Cl 2.412232 2.412234 3.752256 3.752264 0.000000 6 Cl 2.412238 2.412238 3.752272 3.752269 3.260549 7 Br 2.293427 5.084040 3.917168 5.681930 3.879477 8 Br 5.084040 2.293428 5.681928 3.917164 3.879481 6 7 8 6 Cl 0.000000 7 Br 3.879476 0.000000 8 Br 3.879476 7.040611 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 1.668435 0.614338 0.000000 2 13 0 -1.668434 -0.614338 -0.000004 3 17 0 1.953856 2.757562 -0.000009 4 17 0 -1.953859 -2.757560 -0.000012 5 17 0 0.000003 0.000004 -1.630273 6 17 0 0.000000 -0.000003 1.630276 7 35 0 3.408690 -0.879423 0.000005 8 35 0 -3.408690 0.879422 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5882897 0.2072853 0.1727562 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9415049013 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2102 LenP2D= 5743. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.30D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.70656956 A.U. after 11 cycles NFock= 11 Conv=0.88D-09 -V/T= 2.0106 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.63986-101.63986-101.59181-101.59181 -56.18827 Alpha occ. eigenvalues -- -56.18827 -9.53887 -9.53883 -9.49038 -9.49038 Alpha occ. eigenvalues -- -7.29721 -7.29721 -7.29482 -7.29481 -7.29072 Alpha occ. eigenvalues -- -7.29071 -7.25066 -7.25066 -7.24342 -7.24342 Alpha occ. eigenvalues -- -7.24325 -7.24324 -4.29122 -4.29122 -2.84298 Alpha occ. eigenvalues -- -2.84293 -2.84284 -2.84283 -2.84198 -2.84197 Alpha occ. eigenvalues -- -0.91440 -0.88986 -0.85410 -0.85218 -0.83514 Alpha occ. eigenvalues -- -0.83457 -0.52271 -0.50055 -0.45937 -0.43796 Alpha occ. eigenvalues -- -0.43222 -0.41834 -0.40300 -0.39927 -0.39609 Alpha occ. eigenvalues -- -0.38267 -0.36308 -0.35821 -0.35609 -0.35579 Alpha occ. eigenvalues -- -0.33864 -0.33520 -0.33514 -0.33365 Alpha virt. eigenvalues -- -0.11867 -0.09773 -0.06599 -0.00797 -0.00663 Alpha virt. eigenvalues -- -0.00153 0.01173 0.01959 0.04861 0.05045 Alpha virt. eigenvalues -- 0.05270 0.05353 0.06181 0.06733 0.15923 Alpha virt. eigenvalues -- 0.22620 0.28624 0.30300 0.31556 0.32149 Alpha virt. eigenvalues -- 0.33496 0.35624 0.44418 0.45118 0.45735 Alpha virt. eigenvalues -- 0.46306 0.46464 0.47999 0.61439 0.61634 Alpha virt. eigenvalues -- 0.61649 0.62147 0.65199 0.69500 0.70120 Alpha virt. eigenvalues -- 0.73823 0.74031 0.75092 0.77546 0.77870 Alpha virt. eigenvalues -- 0.78683 0.81053 0.97015 1.01207 4.56772 Alpha virt. eigenvalues -- 4.57474 4.57827 4.58219 4.61237 4.61481 Alpha virt. eigenvalues -- 4.61701 4.70763 5.87202 5.88653 5.90750 Alpha virt. eigenvalues -- 5.94501 5.95722 5.95847 5.97448 5.98910 Alpha virt. eigenvalues -- 5.99822 5.99884 6.01192 6.03057 6.84949 Alpha virt. eigenvalues -- 6.87881 8.69158 8.75326 8.78472 8.92111 Alpha virt. eigenvalues -- 122.01179 122.01334 218.27008 218.31900 218.36184 Alpha virt. eigenvalues -- 218.51338 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.63986-101.63986-101.59181-101.59181 -56.18827 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 -0.01324 2 2S 0.00000 0.00000 0.00000 0.00000 -0.02170 3 3S 0.00001 0.00000 0.00000 0.00000 -0.00047 4 4S -0.00001 -0.00001 0.00000 0.00000 0.00014 5 5S -0.00003 -0.00002 0.00001 -0.00004 -0.00018 6 6S 0.00013 0.00009 -0.00002 0.00017 0.00037 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00001 0.00000 0.00000 0.00000 0.00001 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 9PX -0.00001 -0.00001 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00001 0.00000 15 9PZ -0.00001 0.00001 0.00000 0.00000 0.00000 16 10PX -0.00006 -0.00004 0.00000 -0.00002 -0.00023 17 10PY -0.00002 -0.00002 0.00002 0.00011 -0.00008 18 10PZ -0.00003 0.00004 0.00000 0.00000 0.00000 19 2 Al 1S 0.00000 0.00000 0.00000 0.00000 0.40454 20 2S 0.00000 0.00000 0.00000 0.00000 0.66331 21 3S 0.00001 0.00000 0.00000 0.00000 0.01433 22 4S -0.00001 -0.00001 0.00000 0.00000 -0.00405 23 5S -0.00003 -0.00002 -0.00004 0.00001 0.00160 24 6S 0.00013 0.00009 0.00017 -0.00003 -0.00097 25 7PX 0.00000 0.00000 0.00000 0.00000 0.00006 26 7PY 0.00000 0.00000 0.00000 0.00000 0.00001 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 8PX -0.00001 0.00000 0.00000 0.00000 -0.00005 29 8PY 0.00000 0.00000 0.00000 0.00000 -0.00001 30 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 9PX 0.00001 0.00001 0.00000 0.00000 0.00006 32 9PY 0.00000 0.00000 -0.00001 0.00001 0.00001 33 9PZ -0.00001 0.00001 0.00000 0.00000 0.00000 34 10PX 0.00006 0.00004 0.00002 0.00000 -0.00016 35 10PY 0.00002 0.00002 -0.00011 -0.00002 -0.00009 36 10PZ -0.00003 0.00004 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00000 0.00000 0.01101 0.39684 0.00000 38 2S 0.00000 0.00000 0.01862 0.67125 0.00000 39 3S 0.00000 0.00000 0.00030 0.01094 0.00000 40 4S -0.00001 -0.00001 -0.00006 -0.00228 -0.00001 41 5S 0.00002 0.00002 0.00002 0.00074 0.00002 42 6S -0.00003 -0.00002 -0.00002 -0.00044 -0.00004 43 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 44 7PY 0.00000 0.00000 0.00000 -0.00007 0.00000 45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8PX 0.00000 0.00000 0.00000 0.00001 0.00001 47 8PY 0.00000 0.00000 0.00000 0.00004 0.00000 48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 9PX -0.00001 -0.00001 0.00000 -0.00001 -0.00003 50 9PY 0.00000 0.00000 0.00000 -0.00005 -0.00001 51 9PZ 0.00000 0.00001 0.00000 0.00000 0.00000 52 10PX 0.00002 0.00002 0.00000 0.00002 0.00007 53 10PY 0.00002 0.00001 0.00000 0.00009 0.00002 54 10PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 55 4 Cl 1S 0.00000 0.00000 0.39684 -0.01101 0.00000 56 2S 0.00000 0.00000 0.67125 -0.01862 0.00000 57 3S 0.00000 0.00000 0.01094 -0.00030 -0.00001 58 4S -0.00001 -0.00001 -0.00228 0.00006 0.00002 59 5S 0.00002 0.00002 0.00074 -0.00002 0.00001 60 6S -0.00003 -0.00002 -0.00044 0.00001 -0.00001 61 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 62 7PY 0.00000 0.00000 0.00007 0.00000 0.00000 63 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 8PX 0.00000 0.00000 -0.00001 0.00000 0.00001 65 8PY 0.00000 0.00000 -0.00004 0.00000 0.00002 66 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 9PX 0.00001 0.00001 0.00001 0.00000 -0.00002 68 9PY 0.00000 0.00000 0.00005 0.00000 -0.00002 69 9PZ 0.00000 0.00001 0.00000 0.00000 0.00000 70 10PX -0.00002 -0.00002 -0.00002 0.00000 0.00003 71 10PY -0.00002 -0.00001 -0.00009 0.00000 -0.00008 72 10PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 73 5 Cl 1S 0.39262 -0.05880 0.00000 0.00000 0.00000 74 2S 0.66410 -0.09947 0.00000 0.00000 0.00000 75 3S 0.01083 -0.00161 0.00000 0.00000 0.00001 76 4S -0.00227 0.00032 -0.00001 -0.00001 -0.00003 77 5S 0.00075 -0.00007 0.00002 0.00002 0.00009 78 6S -0.00047 -0.00002 -0.00003 -0.00003 -0.00009 79 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 7PZ 0.00007 -0.00001 0.00000 0.00000 0.00000 82 8PX 0.00000 0.00000 0.00000 0.00000 -0.00001 83 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 8PZ -0.00004 0.00000 0.00000 0.00000 -0.00001 85 9PX 0.00000 0.00000 -0.00001 0.00001 0.00002 86 9PY 0.00000 0.00000 -0.00001 0.00001 0.00000 87 9PZ 0.00004 0.00000 0.00000 0.00000 0.00003 88 10PX 0.00000 0.00000 0.00002 -0.00002 -0.00006 89 10PY 0.00000 0.00000 0.00003 -0.00003 -0.00002 90 10PZ -0.00008 -0.00002 -0.00001 -0.00001 -0.00008 91 6 Cl 1S 0.05880 0.39262 0.00000 0.00000 0.00000 92 2S 0.09946 0.66410 0.00000 0.00000 0.00000 93 3S 0.00163 0.01083 0.00000 0.00000 0.00001 94 4S -0.00036 -0.00226 -0.00001 -0.00001 -0.00003 95 5S 0.00016 0.00074 0.00002 0.00002 0.00009 96 6S -0.00016 -0.00045 -0.00003 -0.00003 -0.00009 97 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 7PZ -0.00001 -0.00007 0.00000 0.00000 0.00000 100 8PX 0.00000 0.00000 0.00000 0.00000 -0.00001 101 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 102 8PZ 0.00001 0.00003 0.00000 0.00000 0.00001 103 9PX 0.00000 0.00000 -0.00001 0.00001 0.00002 104 9PY 0.00000 0.00000 -0.00001 0.00001 0.00000 105 9PZ -0.00001 -0.00004 0.00000 0.00000 -0.00003 106 10PX 0.00000 0.00000 0.00002 -0.00002 -0.00006 107 10PY 0.00000 0.00000 0.00003 -0.00003 -0.00002 108 10PZ 0.00005 0.00007 0.00001 0.00001 0.00008 109 7 Br 1S 0.00001 0.00001 -0.00001 0.00000 0.00001 110 2S -0.00003 -0.00002 0.00002 0.00001 -0.00002 111 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 112 3PY 0.00000 0.00000 0.00000 0.00001 -0.00001 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00003 0.00002 -0.00001 -0.00001 0.00007 115 4PY 0.00000 0.00000 0.00000 -0.00002 0.00004 116 4PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 117 5PX -0.00001 0.00000 0.00000 0.00000 -0.00003 118 5PY 0.00000 0.00000 0.00000 0.00000 -0.00001 119 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 8 Br 1S 0.00001 0.00001 0.00000 -0.00001 -0.00004 121 2S -0.00003 -0.00002 0.00001 0.00002 0.00010 122 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 123 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4PX -0.00003 -0.00002 0.00001 0.00001 0.00000 126 4PY 0.00000 0.00000 0.00002 -0.00001 0.00008 127 4PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 128 5PX 0.00001 0.00000 0.00000 0.00000 0.00005 129 5PY 0.00000 0.00000 0.00000 0.00000 -0.00007 130 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -56.18827 -9.53887 -9.53883 -9.49038 -9.49038 1 1 Al 1S 0.40454 0.00000 0.00000 0.00000 0.00000 2 2S 0.66331 -0.00002 0.00000 0.00001 0.00002 3 3S 0.01433 0.00014 0.00000 -0.00005 -0.00010 4 4S -0.00405 -0.00038 0.00000 0.00003 0.00016 5 5S 0.00160 -0.00133 -0.00002 -0.00076 -0.00151 6 6S -0.00095 0.00603 0.00007 0.00363 0.00548 7 7PX -0.00006 -0.00006 0.00000 -0.00001 -0.00001 8 7PY -0.00001 -0.00001 0.00000 -0.00007 -0.00004 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00005 0.00022 0.00000 0.00001 0.00001 11 8PY 0.00001 0.00003 0.00000 0.00016 0.00008 12 8PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 13 9PX -0.00006 -0.00057 -0.00001 0.00012 0.00014 14 9PY 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4S 1.01136 59 5S 1.06967 60 6S 0.96916 61 7PX 1.80053 62 7PY 1.78928 63 7PZ 1.80041 64 8PX 0.22876 65 8PY 0.22921 66 8PZ 0.22926 67 9PX 0.87988 68 9PY 0.73838 69 9PZ 0.87332 70 10PX 0.96801 71 10PY 0.82240 72 10PZ 0.99116 73 5 Cl 1S 0.74348 74 2S 1.22459 75 3S 0.97610 76 4S 1.01123 77 5S 1.06148 78 6S 0.96909 79 7PX 1.79346 80 7PY 1.80107 81 7PZ 1.79602 82 8PX 0.22904 83 8PY 0.22868 84 8PZ 0.22979 85 9PX 0.78839 86 9PY 0.88706 87 9PZ 0.81140 88 10PX 0.89543 89 10PY 0.97843 90 10PZ 0.96972 91 6 Cl 1S 0.74348 92 2S 1.22459 93 3S 0.97610 94 4S 1.01123 95 5S 1.06148 96 6S 0.96909 97 7PX 1.79346 98 7PY 1.80107 99 7PZ 1.79602 100 8PX 0.22904 101 8PY 0.22868 102 8PZ 0.22979 103 9PX 0.78839 104 9PY 0.88706 105 9PZ 0.81140 106 10PX 0.89543 107 10PY 0.97843 108 10PZ 0.96972 109 7 Br 1S 1.21153 110 2S 0.79094 111 3PX 1.19067 112 3PY 1.23157 113 3PZ 1.31557 114 4PX 0.43351 115 4PY 0.49251 116 4PZ 0.59275 117 5PX 0.00224 118 5PY -0.00430 119 5PZ -0.00393 120 8 Br 1S 1.21153 121 2S 0.79094 122 3PX 1.19067 123 3PY 1.23157 124 3PZ 1.31557 125 4PX 0.43351 126 4PY 0.49251 127 4PZ 0.59275 128 5PX 0.00224 129 5PY -0.00430 130 5PZ -0.00393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.268784 -0.063619 0.291350 -0.002039 0.110602 0.110603 2 Al -0.063619 11.268784 -0.002039 0.291350 0.110602 0.110603 3 Cl 0.291350 -0.002039 17.102224 0.000000 -0.013661 -0.013661 4 Cl -0.002039 0.291350 0.000000 17.102224 -0.013661 -0.013661 5 Cl 0.110602 0.110602 -0.013661 -0.013661 17.278974 -0.042794 6 Cl 0.110603 0.110603 -0.013661 -0.013661 -0.042794 17.278971 7 Br 0.294731 -0.002945 -0.020237 0.001031 -0.017799 -0.017800 8 Br -0.002945 0.294731 0.001031 -0.020237 -0.017799 -0.017799 7 8 1 Al 0.294731 -0.002945 2 Al -0.002945 0.294731 3 Cl -0.020237 0.001031 4 Cl 0.001031 -0.020237 5 Cl -0.017799 -0.017799 6 Cl -0.017800 -0.017799 7 Br 7.015831 0.000248 8 Br 0.000248 7.015831 Mulliken charges: 1 1 Al 0.992532 2 Al 0.992532 3 Cl -0.345008 4 Cl -0.345008 5 Cl -0.394464 6 Cl -0.394463 7 Br -0.253061 8 Br -0.253061 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.992532 2 Al 0.992532 3 Cl -0.345008 4 Cl -0.345008 5 Cl -0.394464 6 Cl -0.394463 7 Br -0.253061 8 Br -0.253061 Electronic spatial extent (au): = 2881.4210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.6842 YY= -121.6714 ZZ= -109.8443 XY= -1.5045 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6176 YY= -5.6048 ZZ= 6.2223 XY= -1.5045 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0001 ZZZ= 0.0003 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3402.6200 YYYY= -1611.4265 ZZZZ= -569.3319 XXXY= -227.0847 XXXZ= -0.0001 YYYX= -302.3796 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -846.6952 XXZZ= -624.1959 YYZZ= -344.1251 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -64.2972 N-N= 7.909415049013D+02 E-N=-7.161983143095D+03 KE= 2.328057133974D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.639864 136.983360 2 O -101.639863 136.983392 3 O -101.591809 136.983489 4 O -101.591809 136.983490 5 O -56.188266 79.145904 6 O -56.188266 79.145904 7 O -9.538865 21.443242 8 O -9.538832 21.443010 9 O -9.490383 21.443745 10 O -9.490380 21.443745 11 O -7.297209 20.499205 12 O -7.297206 20.499265 13 O -7.294819 20.504287 14 O -7.294811 20.504488 15 O -7.290723 20.513560 16 O -7.290714 20.513761 17 O -7.250660 20.495423 18 O -7.250660 20.495423 19 O -7.243416 20.511696 20 O -7.243416 20.511706 21 O -7.243246 20.511968 22 O -7.243244 20.512004 23 O -4.291222 10.752340 24 O -4.291220 10.752353 25 O -2.842978 9.866896 26 O -2.842928 9.867762 27 O -2.842844 9.870465 28 O -2.842833 9.870580 29 O -2.841977 9.868304 30 O -2.841971 9.868344 31 O -0.914399 2.916592 32 O -0.889865 3.235481 33 O -0.854097 2.935873 34 O -0.852175 3.044024 35 O -0.835142 0.738172 36 O -0.834569 0.697925 37 O -0.522714 1.771048 38 O -0.500552 2.019719 39 O -0.459365 2.034255 40 O -0.437957 1.857234 41 O -0.432221 1.876562 42 O -0.418335 1.904634 43 O -0.403000 1.509464 44 O -0.399266 2.472169 45 O -0.396090 2.326303 46 O -0.382667 1.840240 47 O -0.363079 2.067409 48 O -0.358210 2.042653 49 O -0.356092 2.084318 50 O -0.355791 2.277771 51 O -0.338641 0.870315 52 O -0.335195 0.845321 53 O -0.335143 0.908538 54 O -0.333647 0.963438 55 V -0.118673 2.222947 56 V -0.097735 2.443977 57 V -0.065985 1.441015 58 V -0.007972 1.724977 59 V -0.006633 1.336503 60 V -0.001532 1.572016 61 V 0.011725 1.188561 62 V 0.019592 1.009226 63 V 0.048608 0.224083 64 V 0.050448 0.205895 65 V 0.052698 0.250498 66 V 0.053533 0.281286 67 V 0.061809 0.542452 68 V 0.067331 0.659948 69 V 0.159235 1.426776 70 V 0.226196 1.737698 71 V 0.286244 2.078709 72 V 0.303004 1.740988 73 V 0.315560 1.953075 74 V 0.321495 1.952689 75 V 0.334963 2.104227 76 V 0.356236 1.758094 77 V 0.444178 1.128717 78 V 0.451177 1.170074 79 V 0.457351 1.105832 80 V 0.463058 1.104124 81 V 0.464638 1.144523 82 V 0.479988 1.144099 83 V 0.614392 3.242004 84 V 0.616337 3.460437 85 V 0.616492 3.212610 86 V 0.621469 3.255534 87 V 0.651994 3.222517 88 V 0.694997 3.414460 89 V 0.701204 3.428951 90 V 0.738231 3.440731 91 V 0.740307 3.367877 92 V 0.750916 3.308708 93 V 0.775461 3.328942 94 V 0.778699 3.413655 95 V 0.786834 3.648547 96 V 0.810534 3.700828 97 V 0.970150 3.587671 98 V 1.012067 4.020969 99 V 4.567724 18.700819 100 V 4.574744 18.717001 101 V 4.578266 18.330228 102 V 4.582194 18.417156 103 V 4.612374 18.352805 104 V 4.614810 18.386647 105 V 4.617009 18.388676 106 V 4.707635 18.522478 107 V 5.872024 14.730691 108 V 5.886531 16.532635 109 V 5.907505 16.556295 110 V 5.945015 16.542871 111 V 5.957219 16.238227 112 V 5.958468 16.530594 113 V 5.974483 16.548593 114 V 5.989098 16.541153 115 V 5.998220 16.610436 116 V 5.998843 16.583303 117 V 6.011915 16.552370 118 V 6.030568 16.562489 119 V 6.849493 5.134364 120 V 6.878809 4.058089 121 V 8.691575 34.705375 122 V 8.753259 34.504237 123 V 8.784718 34.652420 124 V 8.921108 34.564368 125 V 122.011794 314.566133 126 V 122.013341 314.568062 127 V 218.270079 561.778843 128 V 218.318997 561.793515 129 V 218.361841 561.826571 130 V 218.513378 562.031181 Total kinetic energy from orbitals= 2.328057133974D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 51382 in NPA, 68072 in NBO (1703935632 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.65672 2 Al 1 S Cor( 2S) 1.99962 -4.79605 3 Al 1 S Val( 3S) 0.74954 -0.30259 4 Al 1 S Ryd( 4S) 0.00338 0.40918 5 Al 1 S Ryd( 5S) 0.00001 6.87337 6 Al 1 S Ryd( 6S) 0.00000 119.53412 7 Al 1 px Cor( 2p) 1.99988 -2.84044 8 Al 1 px Val( 3p) 0.34727 -0.06943 9 Al 1 px Ryd( 4p) 0.01076 0.35570 10 Al 1 px Ryd( 5p) 0.00001 4.62412 11 Al 1 py Cor( 2p) 1.99995 -2.83877 12 Al 1 py Val( 3p) 0.34342 -0.06534 13 Al 1 py Ryd( 4p) 0.01625 0.33171 14 Al 1 py Ryd( 5p) 0.00000 4.62801 15 Al 1 pz Cor( 2p) 1.99992 -2.84134 16 Al 1 pz Val( 3p) 0.30915 -0.11598 17 Al 1 pz Ryd( 4p) 0.00427 0.30083 18 Al 1 pz Ryd( 5p) 0.00001 4.58914 19 Al 2 S Cor( 1S) 2.00000 -55.65672 20 Al 2 S Cor( 2S) 1.99962 -4.79605 21 Al 2 S Val( 3S) 0.74954 -0.30259 22 Al 2 S Ryd( 4S) 0.00338 0.40918 23 Al 2 S Ryd( 5S) 0.00001 6.87338 24 Al 2 S Ryd( 6S) 0.00000 119.53411 25 Al 2 px Cor( 2p) 1.99988 -2.84044 26 Al 2 px Val( 3p) 0.34727 -0.06943 27 Al 2 px Ryd( 4p) 0.01076 0.35570 28 Al 2 px Ryd( 5p) 0.00001 4.62412 29 Al 2 py Cor( 2p) 1.99995 -2.83877 30 Al 2 py Val( 3p) 0.34342 -0.06534 31 Al 2 py Ryd( 4p) 0.01625 0.33171 32 Al 2 py Ryd( 5p) 0.00000 4.62801 33 Al 2 pz Cor( 2p) 1.99992 -2.84134 34 Al 2 pz Val( 3p) 0.30915 -0.11598 35 Al 2 pz Ryd( 4p) 0.00427 0.30083 36 Al 2 pz Ryd( 5p) 0.00001 4.58914 37 Cl 3 S Cor( 1S) 2.00000 -100.25346 38 Cl 3 S Cor( 2S) 1.99989 -10.37200 39 Cl 3 S Val( 3S) 1.89541 -1.21010 40 Cl 3 S Ryd( 4S) 0.00099 0.80876 41 Cl 3 S Ryd( 5S) 0.00001 20.40640 42 Cl 3 S Ryd( 6S) 0.00000 206.65758 43 Cl 3 px Cor( 2p) 1.99999 -7.24018 44 Cl 3 px Val( 3p) 1.92294 -0.34855 45 Cl 3 px Ryd( 4p) 0.00005 0.77787 46 Cl 3 px Ryd( 5p) 0.00000 5.95533 47 Cl 3 py Cor( 2p) 1.99996 -7.24718 48 Cl 3 py Val( 3p) 1.70428 -0.38408 49 Cl 3 py Ryd( 4p) 0.00025 0.78298 50 Cl 3 py Ryd( 5p) 0.00001 5.95330 51 Cl 3 pz Cor( 2p) 2.00000 -7.24022 52 Cl 3 pz Val( 3p) 1.91658 -0.34954 53 Cl 3 pz Ryd( 4p) 0.00008 0.72777 54 Cl 3 pz Ryd( 5p) 0.00000 5.92024 55 Cl 4 S Cor( 1S) 2.00000 -100.25346 56 Cl 4 S Cor( 2S) 1.99989 -10.37200 57 Cl 4 S Val( 3S) 1.89541 -1.21010 58 Cl 4 S Ryd( 4S) 0.00099 0.80876 59 Cl 4 S Ryd( 5S) 0.00001 20.40641 60 Cl 4 S Ryd( 6S) 0.00000 206.65757 61 Cl 4 px Cor( 2p) 1.99999 -7.24018 62 Cl 4 px Val( 3p) 1.92294 -0.34855 63 Cl 4 px Ryd( 4p) 0.00005 0.77786 64 Cl 4 px Ryd( 5p) 0.00000 5.95533 65 Cl 4 py Cor( 2p) 1.99996 -7.24718 66 Cl 4 py Val( 3p) 1.70428 -0.38408 67 Cl 4 py Ryd( 4p) 0.00025 0.78298 68 Cl 4 py Ryd( 5p) 0.00001 5.95330 69 Cl 4 pz Cor( 2p) 2.00000 -7.24022 70 Cl 4 pz Val( 3p) 1.91658 -0.34954 71 Cl 4 pz Ryd( 4p) 0.00008 0.72777 72 Cl 4 pz Ryd( 5p) 0.00000 5.92024 73 Cl 5 S Cor( 1S) 2.00000 -100.19231 74 Cl 5 S Cor( 2S) 1.99988 -10.57522 75 Cl 5 S Val( 3S) 1.87475 -1.20351 76 Cl 5 S Ryd( 4S) 0.00214 0.83516 77 Cl 5 S Ryd( 5S) 0.00001 17.39922 78 Cl 5 S Ryd( 6S) 0.00000 209.64862 79 Cl 5 px Cor( 2p) 1.99996 -7.29140 80 Cl 5 px Val( 3p) 1.77262 -0.41359 81 Cl 5 px Ryd( 4p) 0.00048 0.80666 82 Cl 5 px Ryd( 5p) 0.00001 5.97614 83 Cl 5 py Cor( 2p) 1.99999 -7.28680 84 Cl 5 py Val( 3p) 1.92607 -0.39713 85 Cl 5 py Ryd( 4p) 0.00023 0.76139 86 Cl 5 py Ryd( 5p) 0.00001 5.90017 87 Cl 5 pz Cor( 2p) 1.99998 -7.29020 88 Cl 5 pz Val( 3p) 1.84162 -0.41689 89 Cl 5 pz Ryd( 4p) 0.00024 0.78081 90 Cl 5 pz Ryd( 5p) 0.00001 5.90037 91 Cl 6 S Cor( 1S) 2.00000 -100.19231 92 Cl 6 S Cor( 2S) 1.99988 -10.57522 93 Cl 6 S Val( 3S) 1.87475 -1.20351 94 Cl 6 S Ryd( 4S) 0.00214 0.83516 95 Cl 6 S Ryd( 5S) 0.00001 17.39922 96 Cl 6 S Ryd( 6S) 0.00000 209.64862 97 Cl 6 px Cor( 2p) 1.99996 -7.29140 98 Cl 6 px Val( 3p) 1.77262 -0.41359 99 Cl 6 px Ryd( 4p) 0.00048 0.80666 100 Cl 6 px Ryd( 5p) 0.00001 5.97614 101 Cl 6 py Cor( 2p) 1.99999 -7.28680 102 Cl 6 py Val( 3p) 1.92607 -0.39713 103 Cl 6 py Ryd( 4p) 0.00023 0.76139 104 Cl 6 py Ryd( 5p) 0.00001 5.90017 105 Cl 6 pz Cor( 2p) 1.99998 -7.29020 106 Cl 6 pz Val( 3p) 1.84161 -0.41689 107 Cl 6 pz Ryd( 4p) 0.00024 0.78081 108 Cl 6 pz Ryd( 5p) 0.00001 5.90038 109 Br 7 S Val( 4S) 1.89871 -0.76554 110 Br 7 S Ryd( 5S) 0.00029 6.30173 111 Br 7 px Val( 4p) 1.73938 -0.33928 112 Br 7 px Ryd( 6p) 0.00047 0.39109 113 Br 7 px Ryd( 5p) 0.00008 0.33431 114 Br 7 py Val( 4p) 1.79892 -0.33662 115 Br 7 py Ryd( 6p) 0.00037 0.32268 116 Br 7 py Ryd( 5p) 0.00020 0.31008 117 Br 7 pz Val( 4p) 1.91912 -0.32801 118 Br 7 pz Ryd( 5p) 0.00055 0.24920 119 Br 7 pz Ryd( 6p) 0.00005 0.29390 120 Br 8 S Val( 4S) 1.89871 -0.76554 121 Br 8 S Ryd( 5S) 0.00029 6.30173 122 Br 8 px Val( 4p) 1.73938 -0.33928 123 Br 8 px Ryd( 6p) 0.00047 0.39109 124 Br 8 px Ryd( 5p) 0.00008 0.33431 125 Br 8 py Val( 4p) 1.79892 -0.33662 126 Br 8 py Ryd( 6p) 0.00037 0.32268 127 Br 8 py Ryd( 5p) 0.00020 0.31008 128 Br 8 pz Val( 4p) 1.91912 -0.32801 129 Br 8 pz Ryd( 5p) 0.00055 0.24920 130 Br 8 pz Ryd( 6p) 0.00005 0.29390 [ 56 electrons found in the effective core potential] WARNING: Population inversion found on atom Br 7 Population inversion found on atom Br 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.21656 9.99938 1.74938 0.03468 11.78344 Al 2 1.21656 9.99938 1.74938 0.03468 11.78344 Cl 3 -0.44044 9.99984 7.43920 0.00139 17.44044 Cl 4 -0.44044 9.99984 7.43920 0.00140 17.44044 Cl 5 -0.41798 9.99982 7.41505 0.00312 17.41798 Cl 6 -0.41798 9.99982 7.41505 0.00312 17.41798 Br 7 -0.35814 28.00000 7.35614 0.00200 35.35814 Br 8 -0.35814 28.00000 7.35614 0.00200 35.35814 ======================================================================= * Total * 0.00000 115.99806 47.91954 0.08240 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99806 ( 99.9968% of 60) Valence 47.91954 ( 99.8324% of 48) Natural Minimal Basis 163.91760 ( 99.9498% of 164) Natural Rydberg Basis 0.08240 ( 0.0502% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.75)3p( 1.00)4p( 0.03) Al 2 [core]3S( 0.75)3p( 1.00)4p( 0.03) Cl 3 [core]3S( 1.90)3p( 5.54) Cl 4 [core]3S( 1.90)3p( 5.54) Cl 5 [core]3S( 1.87)3p( 5.54) Cl 6 [core]3S( 1.87)3p( 5.54) Br 7 [core]4S( 1.90)4p( 5.46) Br 8 [core]4S( 1.90)4p( 5.46) 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) 1.90 162.79998 1.20002 30 8 0 16 0 6 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99804 ( 99.997% of 60) Valence Lewis 46.80194 ( 97.504% of 48) ================== ============================ Total Lewis 162.79998 ( 99.268% of 164) ----------------------------------------------------- Valence non-Lewis 1.11673 ( 0.681% of 164) Rydberg non-Lewis 0.08329 ( 0.051% of 164) ================== ============================ Total non-Lewis 1.20002 ( 0.732% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96167) BD ( 1)Al 1 -Cl 3 ( 18.23%) 0.4269*Al 1 s( 31.69%)p 2.16( 68.31%) 0.0000 0.0000 -0.5627 -0.0174 -0.0018 0.0000 0.0000 -0.1539 -0.0009 -0.0006 0.0000 -0.8071 -0.0898 -0.0012 0.0000 0.0000 0.0000 0.0000 ( 81.77%) 0.9043*Cl 3 s( 22.00%)p 3.54( 78.00%) 0.0000 0.0000 -0.4688 0.0152 0.0016 0.0000 0.0000 0.1297 -0.0004 0.0000 0.0000 0.8736 0.0039 -0.0013 0.0000 0.0000 0.0000 0.0000 2. (1.95927) BD ( 1)Al 1 -Cl 5 ( 12.10%) 0.3478*Al 1 s( 18.34%)p 4.45( 81.66%) 0.0000 -0.0008 0.4265 -0.0388 -0.0029 0.0000 0.0004 -0.5274 -0.0147 -0.0006 0.0001 -0.1954 -0.0045 -0.0001 -0.0002 -0.7067 -0.0234 -0.0025 ( 87.90%) 0.9376*Cl 5 s( 21.73%)p 3.60( 78.27%) 0.0000 -0.0002 0.4659 -0.0154 -0.0006 0.0000 0.0000 0.6615 -0.0020 0.0008 0.0000 0.2498 -0.0005 0.0003 -0.0001 0.5317 -0.0028 -0.0008 3. (1.95927) BD ( 1)Al 1 -Cl 6 ( 12.10%) 0.3478*Al 1 s( 18.34%)p 4.45( 81.66%) 0.0000 0.0008 -0.4265 0.0388 0.0029 0.0000 -0.0004 0.5274 0.0147 0.0006 -0.0001 0.1954 0.0045 0.0001 -0.0002 -0.7067 -0.0234 -0.0025 ( 87.90%) 0.9376*Cl 6 s( 21.73%)p 3.60( 78.27%) 0.0000 0.0002 -0.4659 0.0154 0.0006 0.0000 0.0000 -0.6615 0.0020 -0.0008 0.0000 -0.2498 0.0005 -0.0003 -0.0001 0.5317 -0.0028 -0.0008 4. (1.95383) BD ( 1)Al 1 -Br 7 ( 22.50%) 0.4743*Al 1 s( 31.93%)p 2.13( 68.07%) 0.0000 0.0001 0.5644 0.0272 0.0030 0.0000 0.0000 0.6415 0.0744 -0.0002 0.0000 -0.5086 -0.0704 0.0008 0.0000 0.0000 0.0000 0.0000 ( 77.50%) 0.8804*Br 7 s( 16.97%)p 4.89( 83.03%) 0.4118 0.0094 -0.7002 0.0136 -0.0022 0.5829 -0.0106 0.0033 0.0000 0.0000 0.0000 5. (1.96167) BD ( 1)Al 2 -Cl 4 ( 18.23%) 0.4269*Al 2 s( 31.69%)p 2.16( 68.31%) 0.0000 0.0000 0.5627 0.0174 0.0018 0.0000 0.0000 -0.1539 -0.0009 -0.0006 0.0000 -0.8071 -0.0898 -0.0012 0.0000 0.0000 0.0000 0.0000 ( 81.77%) 0.9043*Cl 4 s( 22.00%)p 3.54( 78.00%) 0.0000 0.0000 0.4688 -0.0152 -0.0016 0.0000 0.0000 0.1297 -0.0004 0.0000 0.0000 0.8736 0.0039 -0.0013 0.0000 0.0000 0.0000 0.0000 6. (1.95927) BD ( 1)Al 2 -Cl 5 ( 12.10%) 0.3478*Al 2 s( 18.34%)p 4.45( 81.66%) 0.0000 -0.0008 0.4265 -0.0388 -0.0029 0.0000 -0.0004 0.5274 0.0147 0.0006 -0.0001 0.1954 0.0045 0.0001 -0.0002 -0.7067 -0.0234 -0.0025 ( 87.90%) 0.9376*Cl 5 s( 21.73%)p 3.60( 78.27%) 0.0000 -0.0002 0.4659 -0.0154 -0.0006 0.0000 0.0000 -0.6615 0.0020 -0.0008 0.0000 -0.2498 0.0005 -0.0003 -0.0001 0.5317 -0.0028 -0.0008 7. (1.95927) BD ( 1)Al 2 -Cl 6 ( 12.10%) 0.3478*Al 2 s( 18.34%)p 4.45( 81.66%) 0.0000 0.0008 -0.4265 0.0388 0.0029 0.0000 0.0004 -0.5274 -0.0147 -0.0006 0.0001 -0.1954 -0.0045 -0.0001 -0.0002 -0.7067 -0.0234 -0.0025 ( 87.90%) 0.9376*Cl 6 s( 21.73%)p 3.60( 78.27%) 0.0000 0.0002 -0.4659 0.0154 0.0006 0.0000 0.0000 0.6615 -0.0020 0.0008 0.0000 0.2498 -0.0005 0.0003 -0.0001 0.5317 -0.0028 -0.0008 8. (1.95383) BD ( 1)Al 2 -Br 8 ( 22.50%) 0.4743*Al 2 s( 31.93%)p 2.13( 68.07%) 0.0000 0.0001 0.5644 0.0272 0.0030 0.0000 0.0000 -0.6415 -0.0744 0.0002 0.0000 0.5086 0.0704 -0.0008 0.0000 0.0000 0.0000 0.0000 ( 77.50%) 0.8804*Br 8 s( 16.97%)p 4.89( 83.03%) 0.4118 0.0094 0.7002 -0.0136 0.0022 -0.5829 0.0106 -0.0033 0.0000 0.0000 0.0000 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. (1.99962) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0006 -0.0001 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99988) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -1.0000 -0.0004 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99995) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 1.0000 -0.0003 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 15. (1.99962) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0006 -0.0001 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99988) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99995) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 1.0000 -0.0003 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. (1.99989) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99999) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 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 22. (1.99996) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 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 23. (2.00000) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 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. (1.99989) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99999) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 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 27. (1.99996) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 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 28. (2.00000) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 29. (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 30. (1.99988) CR ( 2)Cl 5 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 31. (1.99996) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 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 32. (1.99999) CR ( 4)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 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99998) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 34. (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 35. (1.99988) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 36. (1.99996) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 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 37. (1.99999) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99998) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 39. (1.97228) LP ( 1)Cl 3 s( 77.91%)p 0.28( 22.09%) 0.0000 -0.0003 0.8826 0.0070 0.0006 0.0000 0.0000 0.0303 -0.0005 0.0002 0.0002 0.4691 -0.0014 0.0012 0.0000 0.0000 0.0000 0.0000 40. (1.92804) LP ( 2)Cl 3 s( 0.12%)p99.99( 99.88%) 0.0000 0.0000 0.0344 0.0002 0.0004 0.0000 -0.0001 0.9911 0.0002 0.0006 0.0000 -0.1287 0.0004 0.0002 0.0000 0.0000 0.0000 0.0000 41. (1.91658) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0015 0.0000 42. (1.97228) LP ( 1)Cl 4 s( 77.91%)p 0.28( 22.09%) 0.0000 -0.0003 0.8826 0.0070 0.0006 0.0000 0.0000 -0.0303 0.0005 -0.0002 -0.0002 -0.4691 0.0014 -0.0012 0.0000 0.0000 0.0000 0.0000 43. (1.92804) LP ( 2)Cl 4 s( 0.12%)p99.99( 99.88%) 0.0000 0.0000 0.0344 0.0002 0.0004 0.0000 0.0001 -0.9911 -0.0002 -0.0006 0.0000 0.1287 -0.0004 -0.0002 0.0000 0.0000 0.0000 0.0000 44. (1.91658) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0015 0.0000 45. (1.97706) LP ( 1)Cl 5 s( 56.62%)p 0.77( 43.38%) 0.0000 -0.0002 0.7523 0.0180 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6586 0.0018 -0.0007 46. (1.95175) LP ( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3532 -0.0028 0.0003 -0.0001 0.9355 0.0080 -0.0006 0.0000 0.0000 0.0000 0.0000 47. (1.97706) LP ( 1)Cl 6 s( 56.62%)p 0.77( 43.38%) 0.0000 -0.0002 0.7523 0.0180 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.6586 -0.0018 0.0007 48. (1.95175) LP ( 2)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3532 -0.0028 0.0003 -0.0001 0.9355 0.0080 -0.0006 0.0000 0.0000 0.0000 0.0000 49. (1.97307) LP ( 1)Br 7 s( 82.87%)p 0.21( 17.13%) 0.9103 -0.0035 0.2877 0.0012 0.0019 -0.2976 -0.0012 -0.0015 0.0000 0.0000 0.0000 50. (1.92889) LP ( 2)Br 7 s( 0.17%)p99.99( 99.83%) 0.0407 -0.0007 0.6533 0.0028 0.0011 0.7560 0.0015 -0.0031 0.0000 0.0000 0.0000 51. (1.91926) LP ( 3)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0082 -0.0017 52. (1.97307) LP ( 1)Br 8 s( 82.87%)p 0.21( 17.13%) 0.9103 -0.0035 -0.2877 -0.0012 -0.0019 0.2976 0.0012 0.0015 0.0000 0.0000 0.0000 53. (1.92889) LP ( 2)Br 8 s( 0.17%)p99.99( 99.83%) 0.0407 -0.0007 -0.6533 -0.0028 -0.0011 -0.7560 -0.0015 0.0031 0.0000 0.0000 0.0000 54. (1.91926) LP ( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0082 -0.0017 55. (0.02064) RY*( 1)Al 1 s( 0.06%)p99.99( 99.94%) 0.0000 0.0000 -0.0067 0.0241 -0.0001 0.0000 0.0000 -0.0535 0.4313 -0.0028 0.0000 0.1132 -0.8931 0.0003 0.0000 0.0000 0.0000 0.0000 56. (0.01053) RY*( 2)Al 1 s( 12.52%)p 6.99( 87.48%) 0.0000 0.0000 -0.0253 0.3529 0.0022 0.0001 0.0000 -0.0640 0.8359 -0.0018 0.0000 -0.0248 0.4140 0.0021 0.0000 0.0000 0.0000 0.0000 57. (0.00492) RY*( 3)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 0.0000 0.0000 0.0000 0.0000 -0.0332 0.9992 0.0228 58. (0.00215) RY*( 4)Al 1 s( 87.13%)p 0.15( 12.87%) 0.0000 0.0000 0.0182 0.9326 -0.0348 0.0003 0.0000 -0.0396 -0.3304 -0.0091 0.0000 -0.0099 -0.1334 -0.0007 0.0000 0.0000 0.0000 0.0000 59. (0.00001) RY*( 5)Al 1 s( 0.01%)p 1.00( 99.99%) 60. (0.00000) RY*( 6)Al 1 s(100.00%) 61. (0.00000) RY*( 7)Al 1 s( 0.00%)p 1.00(100.00%) 62. (0.00000) RY*( 8)Al 1 s( 99.97%)p 0.00( 0.03%) 63. (0.00001) RY*( 9)Al 1 s( 0.00%)p 1.00(100.00%) 64. (0.02064) RY*( 1)Al 2 s( 0.06%)p99.99( 99.94%) 0.0000 0.0000 -0.0067 0.0241 -0.0001 0.0000 0.0000 0.0535 -0.4313 0.0028 0.0000 -0.1132 0.8931 -0.0003 0.0000 0.0000 0.0000 0.0000 65. (0.01053) RY*( 2)Al 2 s( 12.52%)p 6.99( 87.48%) 0.0000 0.0000 -0.0253 0.3529 0.0022 0.0001 0.0000 0.0640 -0.8359 0.0018 0.0000 0.0248 -0.4140 -0.0021 0.0000 0.0000 0.0000 0.0000 66. (0.00492) RY*( 3)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 0.0000 0.0000 0.0000 0.0000 -0.0332 0.9992 0.0228 67. (0.00215) RY*( 4)Al 2 s( 87.13%)p 0.15( 12.87%) 0.0000 0.0000 0.0182 0.9326 -0.0348 0.0003 0.0000 0.0396 0.3304 0.0091 0.0000 0.0099 0.1334 0.0007 0.0000 0.0000 0.0000 0.0000 68. (0.00001) RY*( 5)Al 2 s( 0.01%)p 1.00( 99.99%) 69. (0.00000) RY*( 6)Al 2 s(100.00%) 70. (0.00000) RY*( 7)Al 2 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 8)Al 2 s( 99.97%)p 0.00( 0.03%) 72. (0.00001) RY*( 9)Al 2 s( 0.00%)p 1.00(100.00%) 73. (0.00069) RY*( 1)Cl 3 s( 68.20%)p 0.47( 31.80%) 0.0000 0.0000 -0.0008 0.8219 -0.0806 -0.0008 0.0000 -0.0014 0.0722 -0.0017 0.0000 -0.0119 -0.5576 -0.0420 0.0000 0.0000 0.0000 0.0000 74. (0.00008) RY*( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 75. (0.00005) RY*( 3)Cl 3 s( 2.98%)p32.52( 97.02%) 76. (0.00003) RY*( 4)Cl 3 s( 30.72%)p 2.26( 69.28%) 77. (0.00000) RY*( 5)Cl 3 s( 0.29%)p99.99( 99.71%) 78. (0.00000) RY*( 6)Cl 3 s(100.00%)p 0.00( 0.00%) 79. (0.00000) RY*( 7)Cl 3 s( 0.01%)p99.99( 99.99%) 80. (0.00000) RY*( 8)Cl 3 s( 97.77%)p 0.02( 2.23%) 81. (0.00000) RY*( 9)Cl 3 s( 0.00%)p 1.00(100.00%) 82. (0.00069) RY*( 1)Cl 4 s( 68.20%)p 0.47( 31.80%) 0.0000 0.0000 -0.0008 0.8219 -0.0806 -0.0008 0.0000 0.0014 -0.0722 0.0017 0.0000 0.0119 0.5576 0.0420 0.0000 0.0000 0.0000 0.0000 83. (0.00008) RY*( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 84. (0.00005) RY*( 3)Cl 4 s( 2.98%)p32.52( 97.02%) 85. (0.00003) RY*( 4)Cl 4 s( 30.72%)p 2.26( 69.28%) 86. (0.00000) RY*( 5)Cl 4 s( 0.29%)p99.99( 99.71%) 87. (0.00000) RY*( 6)Cl 4 s(100.00%)p 0.00( 0.00%) 88. (0.00000) RY*( 7)Cl 4 s( 0.01%)p99.99( 99.99%) 89. (0.00000) RY*( 8)Cl 4 s( 97.77%)p 0.02( 2.23%) 90. (0.00000) RY*( 9)Cl 4 s( 0.00%)p 1.00(100.00%) 91. (0.00069) RY*( 1)Cl 5 s( 80.17%)p 0.25( 19.83%) 0.0000 0.0000 0.0013 0.8916 -0.0822 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0269 0.4438 0.0249 92. (0.00045) RY*( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0023 0.9789 0.0294 0.0000 0.0021 0.1985 0.0385 0.0000 0.0000 0.0000 0.0000 93. (0.00010) RY*( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 94. (0.00007) RY*( 4)Cl 5 s( 21.20%)p 3.72( 78.80%) 95. (0.00000) RY*( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 96. (0.00000) RY*( 6)Cl 5 s(100.00%)p 0.00( 0.00%) 97. (0.00001) RY*( 7)Cl 5 s( 0.00%)p 1.00(100.00%) 98. (0.00000) RY*( 8)Cl 5 s( 98.53%)p 0.01( 1.47%) 99. (0.00000) RY*( 9)Cl 5 s( 0.02%)p99.99( 99.98%) 100. (0.00069) RY*( 1)Cl 6 s( 80.17%)p 0.25( 19.83%) 0.0000 0.0000 0.0013 0.8916 -0.0822 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0269 -0.4438 -0.0249 101. (0.00045) RY*( 2)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0023 0.9789 0.0294 0.0000 0.0021 0.1985 0.0386 0.0000 0.0000 0.0000 0.0000 102. (0.00010) RY*( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 103. (0.00007) RY*( 4)Cl 6 s( 21.20%)p 3.72( 78.80%) 104. (0.00000) RY*( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 6)Cl 6 s(100.00%)p 0.00( 0.00%) 106. (0.00001) RY*( 7)Cl 6 s( 0.00%)p 1.00(100.00%) 107. (0.00000) RY*( 8)Cl 6 s( 98.53%)p 0.01( 1.47%) 108. (0.00000) RY*( 9)Cl 6 s( 0.02%)p99.99( 99.98%) 109. (0.00042) RY*( 1)Br 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 -0.0083 1.0000 -0.0051 110. (0.00040) RY*( 2)Br 7 s( 0.11%)p99.99( 99.89%) 0.0014 0.0337 -0.0015 -0.6495 -0.1933 0.0032 -0.5773 -0.4542 0.0000 0.0000 0.0000 111. (0.00024) RY*( 3)Br 7 s( 43.91%)p 1.28( 56.09%) 0.0017 0.6626 -0.0019 -0.0636 0.3649 -0.0011 0.3950 -0.5173 0.0000 0.0000 0.0000 112. (0.00008) RY*( 4)Br 7 s( 0.44%)p99.99( 99.56%) 113. (0.00004) RY*( 5)Br 7 s( 0.00%)p 1.00(100.00%) 114. (0.00003) RY*( 6)Br 7 s( 13.23%)p 6.56( 86.77%) 115. (0.00001) RY*( 7)Br 7 s( 42.30%)p 1.36( 57.70%) 116. (0.00042) RY*( 1)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0083 1.0000 -0.0051 117. (0.00040) RY*( 2)Br 8 s( 0.11%)p99.99( 99.89%) 0.0014 0.0337 0.0015 0.6495 0.1933 -0.0032 0.5773 0.4542 0.0000 -0.0001 0.0000 118. (0.00024) RY*( 3)Br 8 s( 43.91%)p 1.28( 56.09%) 0.0017 0.6626 0.0019 0.0636 -0.3649 0.0011 -0.3950 0.5173 0.0000 0.0000 0.0000 119. (0.00008) RY*( 4)Br 8 s( 0.44%)p99.99( 99.56%) 120. (0.00004) RY*( 5)Br 8 s( 0.00%)p 1.00(100.00%) 121. (0.00003) RY*( 6)Br 8 s( 13.23%)p 6.56( 86.77%) 122. (0.00001) RY*( 7)Br 8 s( 42.30%)p 1.36( 57.70%) 123. (0.10276) BD*( 1)Al 1 -Cl 3 ( 81.77%) 0.9043*Al 1 s( 31.69%)p 2.16( 68.31%) 0.0000 0.0000 -0.5627 -0.0174 -0.0018 0.0000 0.0000 -0.1539 -0.0009 -0.0006 0.0000 -0.8071 -0.0898 -0.0012 0.0000 0.0000 0.0000 0.0000 ( 18.23%) -0.4269*Cl 3 s( 22.00%)p 3.54( 78.00%) 0.0000 0.0000 -0.4688 0.0152 0.0016 0.0000 0.0000 0.1297 -0.0004 0.0000 0.0000 0.8736 0.0039 -0.0013 0.0000 0.0000 0.0000 0.0000 124. (0.18021) BD*( 1)Al 1 -Cl 5 ( 87.90%) 0.9376*Al 1 s( 18.34%)p 4.45( 81.66%) 0.0000 -0.0008 0.4265 -0.0388 -0.0029 0.0000 0.0004 -0.5274 -0.0147 -0.0006 0.0001 -0.1954 -0.0045 -0.0001 -0.0002 -0.7067 -0.0234 -0.0025 ( 12.10%) -0.3478*Cl 5 s( 21.73%)p 3.60( 78.27%) 0.0000 -0.0002 0.4659 -0.0154 -0.0006 0.0000 0.0000 0.6615 -0.0020 0.0008 0.0000 0.2498 -0.0005 0.0003 -0.0001 0.5317 -0.0028 -0.0008 125. (0.18021) BD*( 1)Al 1 -Cl 6 ( 87.90%) 0.9376*Al 1 s( 18.34%)p 4.45( 81.66%) 0.0000 0.0008 -0.4265 0.0388 0.0029 0.0000 -0.0004 0.5274 0.0147 0.0006 -0.0001 0.1954 0.0045 0.0001 -0.0002 -0.7067 -0.0234 -0.0025 ( 12.10%) -0.3478*Cl 6 s( 21.73%)p 3.60( 78.27%) 0.0000 0.0002 -0.4659 0.0154 0.0006 0.0000 0.0000 -0.6615 0.0020 -0.0008 0.0000 -0.2498 0.0005 -0.0003 -0.0001 0.5317 -0.0028 -0.0008 126. (0.09519) BD*( 1)Al 1 -Br 7 ( 77.50%) 0.8804*Al 1 s( 31.93%)p 2.13( 68.07%) 0.0000 0.0001 0.5644 0.0272 0.0030 0.0000 0.0000 0.6415 0.0744 -0.0002 0.0000 -0.5086 -0.0704 0.0008 0.0000 0.0000 0.0000 0.0000 ( 22.50%) -0.4743*Br 7 s( 16.97%)p 4.89( 83.03%) 0.4118 0.0094 -0.7002 0.0136 -0.0022 0.5829 -0.0106 0.0033 0.0000 0.0000 0.0000 127. (0.10276) BD*( 1)Al 2 -Cl 4 ( 81.77%) 0.9043*Al 2 s( 31.69%)p 2.16( 68.31%) 0.0000 0.0000 0.5627 0.0174 0.0018 0.0000 0.0000 -0.1539 -0.0009 -0.0006 0.0000 -0.8071 -0.0898 -0.0012 0.0000 0.0000 0.0000 0.0000 ( 18.23%) -0.4269*Cl 4 s( 22.00%)p 3.54( 78.00%) 0.0000 0.0000 0.4688 -0.0152 -0.0016 0.0000 0.0000 0.1297 -0.0004 0.0000 0.0000 0.8736 0.0039 -0.0013 0.0000 0.0000 0.0000 0.0000 128. (0.18021) BD*( 1)Al 2 -Cl 5 ( 87.90%) 0.9376*Al 2 s( 18.34%)p 4.45( 81.66%) 0.0000 -0.0008 0.4265 -0.0388 -0.0029 0.0000 -0.0004 0.5274 0.0147 0.0006 -0.0001 0.1954 0.0045 0.0001 -0.0002 -0.7067 -0.0234 -0.0025 ( 12.10%) -0.3478*Cl 5 s( 21.73%)p 3.60( 78.27%) 0.0000 -0.0002 0.4659 -0.0154 -0.0006 0.0000 0.0000 -0.6615 0.0020 -0.0008 0.0000 -0.2498 0.0005 -0.0003 -0.0001 0.5317 -0.0028 -0.0008 129. (0.18021) BD*( 1)Al 2 -Cl 6 ( 87.90%) 0.9376*Al 2 s( 18.34%)p 4.45( 81.66%) 0.0000 0.0008 -0.4265 0.0388 0.0029 0.0000 0.0004 -0.5274 -0.0147 -0.0006 0.0001 -0.1954 -0.0045 -0.0001 -0.0002 -0.7067 -0.0234 -0.0025 ( 12.10%) -0.3478*Cl 6 s( 21.73%)p 3.60( 78.27%) 0.0000 0.0002 -0.4659 0.0154 0.0006 0.0000 0.0000 0.6615 -0.0020 0.0008 0.0000 0.2498 -0.0005 0.0003 -0.0001 0.5317 -0.0028 -0.0008 130. (0.09519) BD*( 1)Al 2 -Br 8 ( 77.50%) 0.8804*Al 2 s( 31.93%)p 2.13( 68.07%) 0.0000 0.0001 0.5644 0.0272 0.0030 0.0000 0.0000 -0.6415 -0.0744 0.0002 0.0000 0.5086 0.0704 -0.0008 0.0000 0.0000 0.0000 0.0000 ( 22.50%) -0.4743*Br 8 s( 16.97%)p 4.89( 83.03%) 0.4118 0.0094 0.7002 -0.0136 0.0022 -0.5829 0.0106 -0.0033 0.0000 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 90.0 82.4 90.0 80.2 2.2 -- -- -- 2. BD ( 1)Al 1 -Cl 5 132.5 200.2 141.7 200.2 9.2 53.2 20.7 5.7 3. BD ( 1)Al 1 -Cl 6 47.5 200.2 38.3 200.2 9.2 126.8 20.7 5.7 4. BD ( 1)Al 1 -Br 7 90.0 319.4 90.0 321.1 1.7 -- -- -- 5. BD ( 1)Al 2 -Cl 4 90.0 262.4 90.0 260.2 2.2 -- -- -- 6. BD ( 1)Al 2 -Cl 5 132.5 20.2 141.7 20.2 9.2 53.2 200.7 5.7 7. BD ( 1)Al 2 -Cl 6 47.5 20.2 38.3 20.2 9.2 126.8 200.7 5.7 8. BD ( 1)Al 2 -Br 8 90.0 139.4 90.0 141.1 1.7 -- -- -- 40. LP ( 2)Cl 3 -- -- 90.0 352.6 -- -- -- -- 41. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 43. LP ( 2)Cl 4 -- -- 90.0 172.6 -- -- -- -- 44. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 45. LP ( 1)Cl 5 -- -- 180.0 0.0 -- -- -- -- 46. LP ( 2)Cl 5 -- -- 90.0 110.7 -- -- -- -- 47. LP ( 1)Cl 6 -- -- 0.0 0.0 -- -- -- -- 48. LP ( 2)Cl 6 -- -- 90.0 110.7 -- -- -- -- 50. LP ( 2)Br 7 -- -- 90.0 48.9 -- -- -- -- 51. LP ( 3)Br 7 -- -- 0.0 0.0 -- -- -- -- 53. LP ( 2)Br 8 -- -- 90.0 228.9 -- -- -- -- 54. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 123. BD*( 1)Al 1 -Cl 3 90.0 82.4 90.0 80.2 2.2 -- -- -- 124. BD*( 1)Al 1 -Cl 5 132.5 200.2 141.7 200.2 9.2 53.2 20.7 5.7 125. BD*( 1)Al 1 -Cl 6 47.5 200.2 38.3 200.2 9.2 126.8 20.7 5.7 127. BD*( 1)Al 2 -Cl 4 90.0 262.4 90.0 260.2 2.2 -- -- -- 128. BD*( 1)Al 2 -Cl 5 132.5 20.2 141.7 20.2 9.2 53.2 200.7 5.7 129. BD*( 1)Al 2 -Cl 6 47.5 20.2 38.3 20.2 9.2 126.8 200.7 5.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 3 / 55. RY*( 1)Al 1 1.09 1.08 0.031 1. BD ( 1)Al 1 -Cl 3 / 56. RY*( 2)Al 1 0.60 1.03 0.022 1. BD ( 1)Al 1 -Cl 3 /124. BD*( 1)Al 1 -Cl 5 2.37 0.66 0.036 1. BD ( 1)Al 1 -Cl 3 /125. BD*( 1)Al 1 -Cl 6 2.37 0.66 0.036 1. BD ( 1)Al 1 -Cl 3 /126. BD*( 1)Al 1 -Br 7 1.30 0.75 0.028 2. BD ( 1)Al 1 -Cl 5 / 65. RY*( 2)Al 2 1.32 1.00 0.033 2. BD ( 1)Al 1 -Cl 5 / 66. RY*( 3)Al 2 0.69 0.99 0.023 2. BD ( 1)Al 1 -Cl 5 /123. BD*( 1)Al 1 -Cl 3 1.46 0.68 0.029 2. BD ( 1)Al 1 -Cl 5 /125. BD*( 1)Al 1 -Cl 6 3.86 0.62 0.045 2. BD ( 1)Al 1 -Cl 5 /126. BD*( 1)Al 1 -Br 7 1.21 0.72 0.027 2. BD ( 1)Al 1 -Cl 5 /129. BD*( 1)Al 2 -Cl 6 2.17 0.62 0.034 2. BD ( 1)Al 1 -Cl 5 /130. BD*( 1)Al 2 -Br 8 0.67 0.72 0.020 3. BD ( 1)Al 1 -Cl 6 / 65. RY*( 2)Al 2 1.32 1.00 0.033 3. BD ( 1)Al 1 -Cl 6 / 66. RY*( 3)Al 2 0.69 0.99 0.023 3. BD ( 1)Al 1 -Cl 6 /123. BD*( 1)Al 1 -Cl 3 1.46 0.68 0.029 3. BD ( 1)Al 1 -Cl 6 /124. BD*( 1)Al 1 -Cl 5 3.86 0.62 0.045 3. BD ( 1)Al 1 -Cl 6 /126. BD*( 1)Al 1 -Br 7 1.21 0.72 0.027 3. BD ( 1)Al 1 -Cl 6 /128. BD*( 1)Al 2 -Cl 5 2.17 0.62 0.034 3. BD ( 1)Al 1 -Cl 6 /130. BD*( 1)Al 2 -Br 8 0.67 0.72 0.020 4. BD ( 1)Al 1 -Br 7 /123. BD*( 1)Al 1 -Cl 3 3.23 0.56 0.039 4. BD ( 1)Al 1 -Br 7 /124. BD*( 1)Al 1 -Cl 5 3.56 0.50 0.039 4. BD ( 1)Al 1 -Br 7 /125. BD*( 1)Al 1 -Cl 6 3.56 0.50 0.039 5. BD ( 1)Al 2 -Cl 4 / 64. RY*( 1)Al 2 1.09 1.08 0.031 5. BD ( 1)Al 2 -Cl 4 / 65. RY*( 2)Al 2 0.60 1.03 0.022 5. BD ( 1)Al 2 -Cl 4 /128. BD*( 1)Al 2 -Cl 5 2.37 0.66 0.036 5. BD ( 1)Al 2 -Cl 4 /129. BD*( 1)Al 2 -Cl 6 2.37 0.66 0.036 5. BD ( 1)Al 2 -Cl 4 /130. BD*( 1)Al 2 -Br 8 1.30 0.75 0.028 6. BD ( 1)Al 2 -Cl 5 / 56. RY*( 2)Al 1 1.32 1.00 0.033 6. BD ( 1)Al 2 -Cl 5 / 57. RY*( 3)Al 1 0.69 0.99 0.023 6. BD ( 1)Al 2 -Cl 5 /125. BD*( 1)Al 1 -Cl 6 2.17 0.62 0.034 6. BD ( 1)Al 2 -Cl 5 /126. BD*( 1)Al 1 -Br 7 0.67 0.72 0.020 6. BD ( 1)Al 2 -Cl 5 /127. BD*( 1)Al 2 -Cl 4 1.46 0.68 0.029 6. BD ( 1)Al 2 -Cl 5 /129. BD*( 1)Al 2 -Cl 6 3.86 0.62 0.045 6. BD ( 1)Al 2 -Cl 5 /130. BD*( 1)Al 2 -Br 8 1.21 0.72 0.027 7. BD ( 1)Al 2 -Cl 6 / 56. RY*( 2)Al 1 1.32 1.00 0.033 7. BD ( 1)Al 2 -Cl 6 / 57. RY*( 3)Al 1 0.69 0.99 0.023 7. BD ( 1)Al 2 -Cl 6 /124. BD*( 1)Al 1 -Cl 5 2.17 0.62 0.034 7. BD ( 1)Al 2 -Cl 6 /126. BD*( 1)Al 1 -Br 7 0.67 0.72 0.020 7. BD ( 1)Al 2 -Cl 6 /127. BD*( 1)Al 2 -Cl 4 1.46 0.68 0.029 7. BD ( 1)Al 2 -Cl 6 /128. BD*( 1)Al 2 -Cl 5 3.86 0.62 0.045 7. BD ( 1)Al 2 -Cl 6 /130. BD*( 1)Al 2 -Br 8 1.21 0.72 0.027 8. BD ( 1)Al 2 -Br 8 /127. BD*( 1)Al 2 -Cl 4 3.23 0.56 0.039 8. BD ( 1)Al 2 -Br 8 /128. BD*( 1)Al 2 -Cl 5 3.56 0.50 0.039 8. BD ( 1)Al 2 -Br 8 /129. BD*( 1)Al 2 -Cl 6 3.56 0.50 0.039 10. CR ( 2)Al 1 /124. BD*( 1)Al 1 -Cl 5 0.51 4.73 0.046 10. CR ( 2)Al 1 /125. BD*( 1)Al 1 -Cl 6 0.51 4.73 0.046 10. CR ( 2)Al 1 /128. BD*( 1)Al 2 -Cl 5 0.55 4.73 0.048 10. CR ( 2)Al 1 /129. BD*( 1)Al 2 -Cl 6 0.55 4.73 0.048 15. CR ( 2)Al 2 /124. BD*( 1)Al 1 -Cl 5 0.55 4.73 0.048 15. CR ( 2)Al 2 /125. BD*( 1)Al 1 -Cl 6 0.55 4.73 0.048 15. CR ( 2)Al 2 /128. BD*( 1)Al 2 -Cl 5 0.51 4.73 0.046 15. CR ( 2)Al 2 /129. BD*( 1)Al 2 -Cl 6 0.51 4.73 0.046 20. CR ( 2)Cl 3 / 55. RY*( 1)Al 1 2.88 10.73 0.158 20. CR ( 2)Cl 3 / 56. RY*( 2)Al 1 1.39 10.69 0.109 25. CR ( 2)Cl 4 / 64. RY*( 1)Al 2 2.88 10.73 0.158 25. CR ( 2)Cl 4 / 65. RY*( 2)Al 2 1.39 10.69 0.109 30. CR ( 2)Cl 5 / 56. RY*( 2)Al 1 0.56 10.89 0.070 30. CR ( 2)Cl 5 / 57. RY*( 3)Al 1 0.71 10.88 0.078 30. CR ( 2)Cl 5 / 65. RY*( 2)Al 2 0.56 10.89 0.070 30. CR ( 2)Cl 5 / 66. RY*( 3)Al 2 0.71 10.88 0.078 35. CR ( 2)Cl 6 / 56. RY*( 2)Al 1 0.56 10.89 0.070 35. CR ( 2)Cl 6 / 57. RY*( 3)Al 1 0.71 10.88 0.078 35. CR ( 2)Cl 6 / 65. RY*( 2)Al 2 0.56 10.89 0.070 35. CR ( 2)Cl 6 / 66. RY*( 3)Al 2 0.71 10.88 0.078 39. LP ( 1)Cl 3 / 55. RY*( 1)Al 1 7.06 1.36 0.088 39. LP ( 1)Cl 3 / 56. RY*( 2)Al 1 2.88 1.32 0.055 39. LP ( 1)Cl 3 /123. BD*( 1)Al 1 -Cl 3 0.58 1.00 0.022 39. LP ( 1)Cl 3 /126. BD*( 1)Al 1 -Br 7 1.78 1.04 0.039 40. LP ( 2)Cl 3 /111. RY*( 3)Br 7 0.77 4.12 0.051 40. LP ( 2)Cl 3 /115. RY*( 7)Br 7 0.67 2.78 0.039 40. LP ( 2)Cl 3 /124. BD*( 1)Al 1 -Cl 5 4.97 0.28 0.034 40. LP ( 2)Cl 3 /125. BD*( 1)Al 1 -Cl 6 4.97 0.28 0.034 40. LP ( 2)Cl 3 /126. BD*( 1)Al 1 -Br 7 8.76 0.38 0.052 41. LP ( 3)Cl 3 /124. BD*( 1)Al 1 -Cl 5 8.46 0.28 0.045 41. LP ( 3)Cl 3 /125. BD*( 1)Al 1 -Cl 6 8.46 0.28 0.045 42. LP ( 1)Cl 4 / 64. RY*( 1)Al 2 7.06 1.36 0.088 42. LP ( 1)Cl 4 / 65. RY*( 2)Al 2 2.88 1.32 0.055 42. LP ( 1)Cl 4 /127. BD*( 1)Al 2 -Cl 4 0.58 1.00 0.022 42. LP ( 1)Cl 4 /130. BD*( 1)Al 2 -Br 8 1.78 1.04 0.039 43. LP ( 2)Cl 4 /118. RY*( 3)Br 8 0.77 4.12 0.051 43. LP ( 2)Cl 4 /122. RY*( 7)Br 8 0.67 2.78 0.039 43. LP ( 2)Cl 4 /128. BD*( 1)Al 2 -Cl 5 4.97 0.28 0.034 43. LP ( 2)Cl 4 /129. BD*( 1)Al 2 -Cl 6 4.97 0.28 0.034 43. LP ( 2)Cl 4 /130. BD*( 1)Al 2 -Br 8 8.76 0.38 0.052 44. LP ( 3)Cl 4 /128. BD*( 1)Al 2 -Cl 5 8.46 0.28 0.045 44. LP ( 3)Cl 4 /129. BD*( 1)Al 2 -Cl 6 8.46 0.28 0.045 45. LP ( 1)Cl 5 / 56. RY*( 2)Al 1 0.76 1.15 0.027 45. LP ( 1)Cl 5 / 57. RY*( 3)Al 1 1.79 1.14 0.041 45. LP ( 1)Cl 5 / 58. RY*( 4)Al 1 0.52 1.34 0.024 45. LP ( 1)Cl 5 / 65. RY*( 2)Al 2 0.76 1.15 0.027 45. LP ( 1)Cl 5 / 66. RY*( 3)Al 2 1.79 1.14 0.041 45. LP ( 1)Cl 5 / 67. RY*( 4)Al 2 0.52 1.34 0.024 46. LP ( 2)Cl 5 / 55. RY*( 1)Al 1 0.51 0.75 0.018 46. LP ( 2)Cl 5 / 64. RY*( 1)Al 2 0.51 0.75 0.018 46. LP ( 2)Cl 5 /123. BD*( 1)Al 1 -Cl 3 3.45 0.39 0.033 46. LP ( 2)Cl 5 /126. BD*( 1)Al 1 -Br 7 3.64 0.43 0.036 46. LP ( 2)Cl 5 /127. BD*( 1)Al 2 -Cl 4 3.45 0.39 0.033 46. LP ( 2)Cl 5 /130. BD*( 1)Al 2 -Br 8 3.64 0.43 0.036 47. LP ( 1)Cl 6 / 56. RY*( 2)Al 1 0.76 1.15 0.027 47. LP ( 1)Cl 6 / 57. RY*( 3)Al 1 1.79 1.14 0.041 47. LP ( 1)Cl 6 / 58. RY*( 4)Al 1 0.52 1.34 0.024 47. LP ( 1)Cl 6 / 65. RY*( 2)Al 2 0.76 1.15 0.027 47. LP ( 1)Cl 6 / 66. RY*( 3)Al 2 1.79 1.14 0.041 47. LP ( 1)Cl 6 / 67. RY*( 4)Al 2 0.52 1.34 0.024 48. LP ( 2)Cl 6 / 55. RY*( 1)Al 1 0.51 0.75 0.018 48. LP ( 2)Cl 6 / 64. RY*( 1)Al 2 0.51 0.75 0.018 48. LP ( 2)Cl 6 /123. BD*( 1)Al 1 -Cl 3 3.45 0.39 0.033 48. LP ( 2)Cl 6 /126. BD*( 1)Al 1 -Br 7 3.64 0.43 0.036 48. LP ( 2)Cl 6 /127. BD*( 1)Al 2 -Cl 4 3.45 0.39 0.033 48. LP ( 2)Cl 6 /130. BD*( 1)Al 2 -Br 8 3.64 0.43 0.036 49. LP ( 1)Br 7 / 55. RY*( 1)Al 1 5.75 1.04 0.069 49. LP ( 1)Br 7 / 56. RY*( 2)Al 1 1.57 1.00 0.036 49. LP ( 1)Br 7 /111. RY*( 3)Br 7 1.33 4.46 0.069 49. LP ( 1)Br 7 /114. RY*( 6)Br 7 0.60 1.79 0.029 49. LP ( 1)Br 7 /115. RY*( 7)Br 7 1.01 3.11 0.050 49. LP ( 1)Br 7 /123. BD*( 1)Al 1 -Cl 3 1.08 0.68 0.025 49. LP ( 1)Br 7 /126. BD*( 1)Al 1 -Br 7 0.97 0.72 0.024 50. LP ( 2)Br 7 /123. BD*( 1)Al 1 -Cl 3 7.73 0.32 0.045 50. LP ( 2)Br 7 /124. BD*( 1)Al 1 -Cl 5 4.31 0.26 0.031 50. LP ( 2)Br 7 /125. BD*( 1)Al 1 -Cl 6 4.31 0.26 0.031 51. LP ( 3)Br 7 /124. BD*( 1)Al 1 -Cl 5 7.73 0.26 0.041 51. LP ( 3)Br 7 /125. BD*( 1)Al 1 -Cl 6 7.73 0.26 0.041 52. LP ( 1)Br 8 / 64. RY*( 1)Al 2 5.75 1.04 0.069 52. LP ( 1)Br 8 / 65. RY*( 2)Al 2 1.57 1.00 0.036 52. LP ( 1)Br 8 /118. RY*( 3)Br 8 1.33 4.46 0.069 52. LP ( 1)Br 8 /121. RY*( 6)Br 8 0.60 1.79 0.029 52. LP ( 1)Br 8 /122. RY*( 7)Br 8 1.01 3.11 0.050 52. LP ( 1)Br 8 /127. BD*( 1)Al 2 -Cl 4 1.08 0.68 0.025 52. LP ( 1)Br 8 /130. BD*( 1)Al 2 -Br 8 0.97 0.72 0.024 53. LP ( 2)Br 8 /127. BD*( 1)Al 2 -Cl 4 7.73 0.32 0.045 53. LP ( 2)Br 8 /128. BD*( 1)Al 2 -Cl 5 4.31 0.26 0.031 53. LP ( 2)Br 8 /129. BD*( 1)Al 2 -Cl 6 4.31 0.26 0.031 54. LP ( 3)Br 8 /128. BD*( 1)Al 2 -Cl 5 7.73 0.26 0.041 54. LP ( 3)Br 8 /129. BD*( 1)Al 2 -Cl 6 7.73 0.26 0.041 123. BD*( 1)Al 1 -Cl 3 / 73. RY*( 1)Cl 3 0.69 0.88 0.097 123. BD*( 1)Al 1 -Cl 3 /126. BD*( 1)Al 1 -Br 7 12.30 0.04 0.061 124. BD*( 1)Al 1 -Cl 5 /123. BD*( 1)Al 1 -Cl 3 2.03 0.06 0.026 124. BD*( 1)Al 1 -Cl 5 /126. BD*( 1)Al 1 -Br 7 2.19 0.10 0.035 125. BD*( 1)Al 1 -Cl 6 /123. BD*( 1)Al 1 -Cl 3 2.03 0.06 0.026 125. BD*( 1)Al 1 -Cl 6 /126. BD*( 1)Al 1 -Br 7 2.19 0.10 0.035 127. BD*( 1)Al 2 -Cl 4 / 82. RY*( 1)Cl 4 0.69 0.88 0.097 127. BD*( 1)Al 2 -Cl 4 /130. BD*( 1)Al 2 -Br 8 12.30 0.04 0.061 128. BD*( 1)Al 2 -Cl 5 /127. BD*( 1)Al 2 -Cl 4 2.03 0.06 0.026 128. BD*( 1)Al 2 -Cl 5 /130. BD*( 1)Al 2 -Br 8 2.19 0.10 0.035 129. BD*( 1)Al 2 -Cl 6 /127. BD*( 1)Al 2 -Cl 4 2.03 0.06 0.026 129. BD*( 1)Al 2 -Cl 6 /130. BD*( 1)Al 2 -Br 8 2.19 0.10 0.035 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.96167 -0.72260 124(g),125(g),126(g),55(g) 56(g) 2. BD ( 1)Al 1 -Cl 5 1.95927 -0.68465 125(g),129(v),123(g),65(v) 126(g),66(v),130(v),124(g) 3. BD ( 1)Al 1 -Cl 6 1.95927 -0.68465 124(g),128(v),123(g),65(v) 126(g),66(v),130(v),125(g) 4. BD ( 1)Al 1 -Br 7 1.95383 -0.56627 124(g),125(g),123(g) 5. BD ( 1)Al 2 -Cl 4 1.96167 -0.72260 128(g),129(g),130(g),64(g) 65(g) 6. BD ( 1)Al 2 -Cl 5 1.95927 -0.68465 129(g),125(v),127(g),56(v) 130(g),57(v),126(v),128(g) 7. BD ( 1)Al 2 -Cl 6 1.95927 -0.68465 128(g),124(v),127(g),56(v) 130(g),57(v),126(v),129(g) 8. BD ( 1)Al 2 -Br 8 1.95383 -0.56627 128(g),129(g),127(g) 9. CR ( 1)Al 1 2.00000 -55.65673 10. CR ( 2)Al 1 1.99962 -4.79629 128(v),129(v),124(g),125(g) 11. CR ( 3)Al 1 1.99988 -2.84046 12. CR ( 4)Al 1 1.99995 -2.83877 13. CR ( 5)Al 1 1.99992 -2.84132 14. CR ( 1)Al 2 2.00000 -55.65672 15. CR ( 2)Al 2 1.99962 -4.79629 124(v),125(v),128(g),129(g) 16. CR ( 3)Al 2 1.99988 -2.84046 17. CR ( 4)Al 2 1.99995 -2.83877 18. CR ( 5)Al 2 1.99992 -2.84132 19. CR ( 1)Cl 3 2.00000 -100.25347 20. CR ( 2)Cl 3 1.99989 -10.37326 55(v),56(v) 21. CR ( 3)Cl 3 1.99999 -7.24021 22. CR ( 4)Cl 3 1.99996 -7.24714 23. CR ( 5)Cl 3 2.00000 -7.24023 24. CR ( 1)Cl 4 2.00000 -100.25348 25. CR ( 2)Cl 4 1.99989 -10.37326 64(v),65(v) 26. CR ( 3)Cl 4 1.99999 -7.24021 27. CR ( 4)Cl 4 1.99996 -7.24714 28. CR ( 5)Cl 4 2.00000 -7.24023 29. CR ( 1)Cl 5 2.00000 -100.19232 30. CR ( 2)Cl 5 1.99988 -10.57631 57(v),66(v),56(v),65(v) 31. CR ( 3)Cl 5 1.99996 -7.29139 32. CR ( 4)Cl 5 1.99999 -7.28682 33. CR ( 5)Cl 5 1.99998 -7.29020 34. CR ( 1)Cl 6 2.00000 -100.19232 35. CR ( 2)Cl 6 1.99988 -10.57631 57(v),66(v),56(v),65(v) 36. CR ( 3)Cl 6 1.99996 -7.29139 37. CR ( 4)Cl 6 1.99999 -7.28682 38. CR ( 5)Cl 6 1.99998 -7.29020 39. LP ( 1)Cl 3 1.97228 -1.00829 55(v),56(v),126(v),123(g) 40. LP ( 2)Cl 3 1.92804 -0.34893 126(v),124(v),125(v),111(r) 115(r) 41. LP ( 3)Cl 3 1.91658 -0.34954 125(v),124(v) 42. LP ( 1)Cl 4 1.97228 -1.00829 64(v),65(v),130(v),127(g) 43. LP ( 2)Cl 4 1.92804 -0.34893 130(v),128(v),129(v),118(r) 122(r) 44. LP ( 3)Cl 4 1.91658 -0.34954 129(v),128(v) 45. LP ( 1)Cl 5 1.97706 -0.83813 57(v),66(v),56(v),65(v) 58(v),67(v) 46. LP ( 2)Cl 5 1.95175 -0.39454 126(v),130(v),123(v),127(v) 55(v),64(v) 47. LP ( 1)Cl 6 1.97706 -0.83813 57(v),66(v),56(v),65(v) 58(v),67(v) 48. LP ( 2)Cl 6 1.95175 -0.39454 126(v),130(v),123(v),127(v) 55(v),64(v) 49. LP ( 1)Br 7 1.97307 -0.68561 55(v),56(v),111(g),123(v) 115(g),126(g),114(g) 50. LP ( 2)Br 7 1.92889 -0.32783 123(v),125(v),124(v) 51. LP ( 3)Br 7 1.91926 -0.32811 124(v),125(v) 52. LP ( 1)Br 8 1.97307 -0.68561 64(v),65(v),118(g),127(v) 122(g),130(g),121(g) 53. LP ( 2)Br 8 1.92889 -0.32783 127(v),128(v),129(v) 54. LP ( 3)Br 8 1.91926 -0.32811 128(v),129(v) 55. RY*( 1)Al 1 0.02064 0.35352 56. RY*( 2)Al 1 0.01053 0.31238 57. RY*( 3)Al 1 0.00492 0.30517 58. RY*( 4)Al 1 0.00215 0.50434 59. RY*( 5)Al 1 0.00001 4.62357 60. RY*( 6)Al 1 0.00000 119.53611 61. RY*( 7)Al 1 0.00000 4.62791 62. RY*( 8)Al 1 0.00000 6.79844 63. RY*( 9)Al 1 0.00001 4.58413 64. RY*( 1)Al 2 0.02064 0.35352 65. RY*( 2)Al 2 0.01053 0.31238 66. RY*( 3)Al 2 0.00492 0.30517 67. RY*( 4)Al 2 0.00215 0.50434 68. RY*( 5)Al 2 0.00001 4.62357 69. RY*( 6)Al 2 0.00000 119.53611 70. RY*( 7)Al 2 0.00000 4.62791 71. RY*( 8)Al 2 0.00000 6.79844 72. RY*( 9)Al 2 0.00001 4.58413 73. RY*( 1)Cl 3 0.00069 0.87646 74. RY*( 2)Cl 3 0.00008 0.71426 75. RY*( 3)Cl 3 0.00005 0.98743 76. RY*( 4)Cl 3 0.00003 0.84739 77. RY*( 5)Cl 3 0.00000 5.91631 78. RY*( 6)Cl 3 0.00000 206.70313 79. RY*( 7)Cl 3 0.00000 5.86004 80. RY*( 8)Cl 3 0.00000 20.15261 81. RY*( 9)Cl 3 0.00000 5.93376 82. RY*( 1)Cl 4 0.00069 0.87646 83. RY*( 2)Cl 4 0.00008 0.71426 84. RY*( 3)Cl 4 0.00005 0.98743 85. RY*( 4)Cl 4 0.00003 0.84738 86. RY*( 5)Cl 4 0.00000 5.91631 87. RY*( 6)Cl 4 0.00000 206.70312 88. RY*( 7)Cl 4 0.00000 5.86004 89. RY*( 8)Cl 4 0.00000 20.15263 90. RY*( 9)Cl 4 0.00000 5.93376 91. RY*( 1)Cl 5 0.00069 0.87193 92. RY*( 2)Cl 5 0.00045 0.83869 93. RY*( 3)Cl 5 0.00010 0.74684 94. RY*( 4)Cl 5 0.00007 0.83621 95. RY*( 5)Cl 5 0.00000 5.94167 96. RY*( 6)Cl 5 0.00000 209.63297 97. RY*( 7)Cl 5 0.00001 5.91730 98. RY*( 8)Cl 5 0.00000 17.34495 99. RY*( 9)Cl 5 0.00000 5.87980 100. RY*( 1)Cl 6 0.00069 0.87193 101. RY*( 2)Cl 6 0.00045 0.83869 102. RY*( 3)Cl 6 0.00010 0.74684 103. RY*( 4)Cl 6 0.00007 0.83621 104. RY*( 5)Cl 6 0.00000 5.94167 105. RY*( 6)Cl 6 0.00000 209.63297 106. RY*( 7)Cl 6 0.00001 5.91730 107. RY*( 8)Cl 6 0.00000 17.34495 108. RY*( 9)Cl 6 0.00000 5.87980 109. RY*( 1)Br 7 0.00042 0.25119 110. RY*( 2)Br 7 0.00040 0.15753 111. RY*( 3)Br 7 0.00024 3.77135 112. RY*( 4)Br 7 0.00008 0.20406 113. RY*( 5)Br 7 0.00004 0.29201 114. RY*( 6)Br 7 0.00003 1.10219 115. RY*( 7)Br 7 0.00001 2.42671 116. RY*( 1)Br 8 0.00042 0.25119 117. RY*( 2)Br 8 0.00040 0.15753 118. RY*( 3)Br 8 0.00024 3.77136 119. RY*( 4)Br 8 0.00008 0.20405 120. RY*( 5)Br 8 0.00004 0.29201 121. RY*( 6)Br 8 0.00003 1.10217 122. RY*( 7)Br 8 0.00001 2.42672 123. BD*( 1)Al 1 -Cl 3 0.10276 -0.00603 127(r),126(g),124(g),125(g) 73(g) 124. BD*( 1)Al 1 -Cl 5 0.18021 -0.06721 128(g),129(v),125(g),126(g) 123(g) 125. BD*( 1)Al 1 -Cl 6 0.18021 -0.06721 129(g),128(v),124(g),126(g) 123(g) 126. BD*( 1)Al 1 -Br 7 0.09519 0.03166 127. BD*( 1)Al 2 -Cl 4 0.10276 -0.00603 123(r),130(g),128(g),129(g) 82(g) 128. BD*( 1)Al 2 -Cl 5 0.18021 -0.06721 124(g),125(v),129(g),130(g) 127(g) 129. BD*( 1)Al 2 -Cl 6 0.18021 -0.06721 125(g),124(v),128(g),130(g) 127(g) 130. BD*( 1)Al 2 -Br 8 0.09519 0.03166 ------------------------------- Total Lewis 162.79998 ( 99.2683%) Valence non-Lewis 1.11673 ( 0.6809%) Rydberg non-Lewis 0.08329 ( 0.0508%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-15-34-1\SP\RB3LYP\SDD\Al2Br2Cl4\SCAN-USER-1\28-Jan-2014\0 \\# b3lyp/sdd pop=(nbo,full) geom=connectivity int=ultrafine scf=conve r=9\\Title Card Required\\0,1\Al,0,1.668435,-0.614338,0.\Al,0,-1.66843 4,0.614338,0.000004\Cl,0,1.953856,-2.757562,0.000009\Cl,0,-1.953859,2. 75756,0.000012\Cl,0,0.000003,-0.000004,1.630273\Cl,0,0.,0.000003,-1.63 0276\Br,0,3.40869,0.879423,-0.000005\Br,0,-3.40869,-0.879422,-0.000006 \\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.7065696\RMSD=8.811e-10\D ipole=-0.0000007,0.0000035,0.0000048\Quadrupole=-0.4591548,-4.1669987, 4.6261535,1.1185613,-0.0000199,0.0000106\PG=C01 [X(Al2Br2Cl4)]\\@ A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 1 minutes 8.5 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 28 13:39:29 2014.